For BMRB entry 25149: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.417 4.417 4.583 -0.166 RESID 2 (S): CA 58.322 58.322 57.989 0.333 RESID 2 (S): CB 64.169 64.169 63.555 0.614 RESID 3 (V): N 121.214 121.214 123.378 -2.164 RESID 3 (V): HA 4.046 4.046 4.098 -0.052 RESID 3 (V): C 175.879 175.879 176.023 -0.144 RESID 3 (V): CA 62.138 62.138 62.512 -0.374 RESID 3 (V): CB 32.958 32.958 32.524 0.434 RESID 3 (V): H 8.170 8.170 7.447 0.723 RESID 4 (A): N 127.312 127.312 129.111 -1.799 RESID 4 (A): HA 4.197 4.197 4.516 -0.319 RESID 4 (A): C 177.497 177.497 176.408 1.089 RESID 4 (A): CA 52.439 52.439 51.618 0.820 RESID 4 (A): CB 19.424 19.424 18.569 0.855 RESID 4 (A): H 8.294 8.294 8.442 -0.148 RESID 5 (N): N 117.674 117.674 122.665 -4.991 RESID 5 (N): HA 4.565 4.565 4.822 -0.257 RESID 5 (N): C 175.048 175.048 175.043 0.005 RESID 5 (N): CA 53.725 53.725 52.949 0.776 RESID 5 (N): CB 39.197 39.197 39.835 -0.638 RESID 5 (N): H 8.252 8.252 8.243 0.009 RESID 6 (D): N 119.896 119.896 123.181 -3.285 RESID 6 (D): HA 4.520 4.520 4.630 -0.110 RESID 6 (D): C 176.269 176.269 176.115 0.154 RESID 6 (D): CA 54.497 54.497 54.167 0.330 RESID 6 (D): CB 41.104 41.104 41.061 0.043 RESID 6 (D): H 8.215 8.215 8.869 -0.654 RESID 7 (E): N 119.101 119.101 114.593 4.508 RESID 7 (E): HA 4.243 4.243 4.135 0.108 RESID 7 (E): C 175.006 175.006 174.858 0.148 RESID 7 (E): CA 56.689 56.689 56.502 0.187 RESID 7 (E): CB 30.379 30.379 29.149 1.230 RESID 7 (E): H 8.065 8.065 8.316 -0.251 RESID 8 (N): N 116.852 116.852 117.409 -0.557 RESID 8 (N): HA 4.158 4.158 4.812 -0.654 RESID 8 (N): C 172.706 172.706 174.634 -1.928 RESID 8 (N): CA 51.165 51.165 51.586 -0.421 RESID 8 (N): CB 40.702 40.702 40.097 0.605 RESID 8 (N): H 7.505 7.505 7.187 0.318 RESID 9 (C): N 122.855 122.855 120.001 2.854 RESID 9 (C): HA 3.794 3.794 3.734 0.060 RESID 9 (C): C 178.370 178.370 176.294 2.076 RESID 9 (C): CA 59.552 59.552 60.286 -0.734 RESID 9 (C): CB 31.526 31.526 28.354 3.172 RESID 9 (C): H 7.614 7.614 8.097 -0.483 RESID 10 (G): N 117.295 117.295 107.884 9.411 RESID 10 (G): C 174.111 174.111 174.650 -0.539 RESID 10 (G): CA 46.967 46.967 45.590 1.377 RESID 10 (G): H 9.235 9.235 7.589 1.646 RESID 11 (I): N 119.811 119.811 119.320 0.491 RESID 11 (I): HA 3.809 3.809 4.018 -0.209 RESID 11 (I): C 176.121 176.121 175.834 0.287 RESID 11 (I): CA 64.041 64.041 63.886 0.155 RESID 11 (I): CB 39.411 39.411 38.674 0.737 RESID 11 (I): H 8.285 8.285 7.671 0.614 RESID 12 (C): N 116.728 116.728 114.036 2.692 RESID 12 (C): HA 4.576 4.576 4.700 -0.124 RESID 12 (C): C 175.975 175.975 173.837 2.138 RESID 12 (C): CA 59.225 59.225 57.075 2.151 RESID 12 (C): CB 32.246 32.246 30.296 1.950 RESID 12 (C): H 7.607 7.607 7.696 -0.089 RESID 13 (R): N 116.073 116.073 118.639 -2.566 RESID 13 (R): HA 3.742 3.742 3.975 -0.233 RESID 13 (R): C 174.979 174.979 174.198 0.781 RESID 13 (R): CA 57.636 57.636 56.789 0.847 RESID 13 (R): CB 26.326 26.326 26.840 -0.514 RESID 13 (R): H 7.987 7.987 8.178 -0.191 RESID 14 (M): N 119.313 119.313 117.654 1.659 RESID 14 (M): HA 4.547 4.547 4.622 -0.075 RESID 14 (M): C 176.143 176.143 174.759 1.384 RESID 14 (M): CA 54.208 54.208 54.056 0.152 RESID 14 (M): CB 33.951 33.951 36.414 -2.463 RESID 14 (M): H 8.624 8.624 7.545 1.079 RESID 15 (A): N 122.683 122.683 125.040 -2.357 RESID 15 (A): HA 4.272 4.272 4.352 -0.080 RESID 15 (A): C 180.117 180.117 178.450 1.667 RESID 15 (A): CA 52.346 52.346 51.665 0.681 RESID 15 (A): CB 19.487 19.487 19.047 0.441 RESID 15 (A): H 7.965 7.965 8.268 -0.303 RESID 16 (F): N 119.313 119.313 122.697 -3.384 RESID 16 (F): HA 4.041 4.041 4.280 -0.239 RESID 16 (F): C 176.423 176.423 176.567 -0.144 RESID 16 (F): CA 59.130 59.130 60.099 -0.969 RESID 16 (F): CB 38.390 38.390 38.395 -0.005 RESID 16 (F): H 8.095 8.095 7.547 0.548 RESID 17 (N): N 112.313 112.313 116.585 -4.272 RESID 17 (N): HA 4.636 4.636 4.841 -0.205 RESID 17 (N): C 175.337 175.337 175.293 0.044 RESID 17 (N): CA 52.961 52.961 53.259 -0.298 RESID 17 (N): CB 37.174 37.174 38.782 -1.608 RESID 17 (N): H 7.823 7.823 8.218 -0.395 RESID 18 (G): N 107.742 107.742 107.375 0.367 RESID 18 (G): C 173.759 173.759 172.680 1.079 RESID 18 (G): CA 44.464 44.464 44.331 0.133 RESID 18 (G): H 7.579 7.579 7.977 -0.398 RESID 19 (C): N 117.050 117.050 119.274 -2.224 RESID 19 (C): HA 4.571 4.571 4.622 -0.051 RESID 19 (C): C 174.039 174.039 175.055 -1.016 RESID 19 (C): CA 58.433 58.433 58.198 0.235 RESID 19 (C): CB 30.681 30.681 29.397 1.284 RESID 19 (C): H 8.198 8.198 8.357 -0.159 RESID 20 (C): N 123.923 123.923 123.702 0.221 RESID 20 (C): HA 4.011 4.011 4.018 -0.007 RESID 20 (C): C 173.736 173.736 174.568 -0.832 RESID 20 (C): CA 57.999 57.999 58.389 -0.390 RESID 20 (C): CB 28.205 28.205 27.497 0.708 RESID 20 (C): H 8.466 8.466 8.643 -0.177 RESID 21 (P): HA 4.029 4.029 4.325 -0.296 RESID 21 (P): CA 65.426 65.426 64.859 0.567 RESID 21 (P): CB 32.801 32.801 32.158 0.642 RESID 22 (D): N 117.053 117.053 118.317 -1.264 RESID 22 (D): HA 4.505 4.505 4.696 -0.191 RESID 22 (D): C 176.501 176.501 175.327 1.174 RESID 22 (D): CA 55.017 55.017 54.199 0.818 RESID 22 (D): CB 42.522 42.522 40.127 2.395 RESID 22 (D): H 8.395 8.395 8.688 -0.293 RESID 23 (C): N 123.353 123.353 119.521 3.832 RESID 23 (C): HA 4.293 4.293 4.482 -0.189 RESID 23 (C): C 175.214 175.214 174.047 1.167 RESID 23 (C): CA 61.633 61.633 58.465 3.168 RESID 23 (C): CB 31.542 31.542 29.634 1.909 RESID 23 (C): H 7.246 7.246 7.091 0.155 RESID 24 (K): N 117.539 117.539 127.862 -10.323 RESID 24 (K): HA 4.230 4.230 4.370 -0.140 RESID 24 (K): C 177.106 177.106 176.046 1.060 RESID 24 (K): CA 56.921 56.921 55.507 1.414 RESID 24 (K): CB 34.615 34.615 31.709 2.906 RESID 24 (K): H 8.173 8.173 8.496 -0.323 RESID 25 (V): N 120.661 120.661 120.872 -0.211 RESID 25 (V): HA 4.429 4.429 4.014 0.415 RESID 25 (V): C 174.027 174.027 175.949 -1.922 RESID 25 (V): CA 59.934 59.934 61.570 -1.636 RESID 25 (V): CB 33.507 33.507 32.589 0.918 RESID 25 (V): H 7.787 7.787 7.658 0.129 RESID 26 (P): HA 4.336 4.336 4.430 -0.094 RESID 26 (P): CA 63.279 63.279 63.698 -0.419 RESID 26 (P): CB 32.077 32.077 32.693 -0.616 RESID 27 (G): N 109.926 109.926 106.167 3.759 RESID 27 (G): C 175.169 175.169 173.506 1.663 RESID 27 (G): CA 45.042 45.042 44.664 0.378 RESID 27 (G): H 8.569 8.569 7.790 0.779 RESID 28 (D): N 122.592 122.592 120.670 1.922 RESID 28 (D): HA 4.231 4.231 4.698 -0.467 RESID 28 (D): C 176.602 176.602 176.676 -0.074 RESID 28 (D): CA 56.402 56.402 54.648 1.754 RESID 28 (D): CB 40.912 40.912 41.767 -0.855 RESID 28 (D): H 8.214 8.214 8.221 -0.007 RESID 29 (D): N 117.500 117.500 120.891 -3.391 RESID 29 (D): HA 4.447 4.447 4.894 -0.447 RESID 29 (D): C 175.505 175.505 175.158 0.347 RESID 29 (D): CA 55.266 55.266 54.256 1.010 RESID 29 (D): CB 41.225 41.225 40.408 0.816 RESID 29 (D): H 8.271 8.271 8.505 -0.234 RESID 30 (C): N 124.470 124.470 119.605 4.865 RESID 30 (C): HA 4.390 4.390 4.945 -0.555 RESID 30 (C): C 171.755 171.755 173.533 -1.778 RESID 30 (C): CA 57.676 57.676 55.659 2.017 RESID 30 (C): CB 29.154 29.154 28.283 0.871 RESID 30 (C): H 7.912 7.912 8.211 -0.299 RESID 31 (P): HA 4.687 4.687 4.503 0.184 RESID 31 (P): CA 62.875 62.875 62.656 0.219 RESID 31 (P): CB 33.984 33.984 32.333 1.651 RESID 32 (L): N 120.023 120.023 115.077 4.946 RESID 32 (L): HA 4.716 4.716 4.590 0.126 RESID 32 (L): C 176.300 176.300 174.997 1.303 RESID 32 (L): CA 53.921 53.921 53.632 0.289 RESID 32 (L): CB 43.336 43.336 44.602 -1.266 RESID 32 (L): H 8.580 8.580 7.888 0.692 RESID 33 (V): N 116.217 116.217 119.009 -2.792 RESID 33 (V): HA 4.663 4.663 4.576 0.087 RESID 33 (V): C 171.374 171.374 173.918 -2.544 RESID 33 (V): CA 60.449 60.449 60.404 0.045 RESID 33 (V): CB 36.448 36.448 35.703 0.746 RESID 33 (V): H 8.594 8.594 8.445 0.149 RESID 34 (W): N 122.711 122.711 126.041 -3.330 RESID 34 (W): HA 5.339 5.339 5.038 0.301 RESID 34 (W): C 176.770 176.770 175.311 1.459 RESID 34 (W): CA 57.267 57.267 55.632 1.635 RESID 34 (W): CB 33.780 33.780 33.316 0.464 RESID 34 (W): H 8.756 8.756 8.527 0.229 RESID 35 (G): N 107.569 107.569 105.803 1.766 RESID 35 (G): C 177.397 177.397 174.327 3.070 RESID 35 (G): CA 44.070 44.070 44.077 -0.007 RESID 35 (G): H 8.857 8.857 8.519 0.338 RESID 36 (Q): N 122.723 122.723 118.083 4.640 RESID 36 (Q): HA 3.746 3.746 4.020 -0.274 RESID 36 (Q): C 176.445 176.445 176.240 0.205 RESID 36 (Q): CA 58.429 58.429 58.528 -0.099 RESID 36 (Q): CB 27.631 27.631 28.639 -1.008 RESID 36 (Q): H 8.338 8.338 8.600 -0.262 RESID 37 (C): N 115.763 115.763 113.353 2.410 RESID 37 (C): HA 4.284 4.284 4.869 -0.585 RESID 37 (C): C 175.281 175.281 175.896 -0.615 RESID 37 (C): CA 58.395 58.395 55.815 2.580 RESID 37 (C): CB 31.143 31.143 31.260 -0.117 RESID 37 (C): H 7.622 7.622 7.732 -0.110 RESID 38 (S): N 114.540 114.540 114.988 -0.448 RESID 38 (S): HA 4.004 4.004 4.240 -0.236 RESID 38 (S): C 173.389 173.389 174.207 -0.818 RESID 38 (S): CA 62.285 62.285 60.811 1.474 RESID 38 (S): H 7.716 7.716 8.630 -0.914 RESID 39 (H): N 121.947 121.947 120.637 1.310 RESID 39 (H): HA 4.444 4.444 4.339 0.105 RESID 39 (H): C 172.326 172.326 173.895 -1.569 RESID 39 (H): CA 61.320 61.320 57.240 4.080 RESID 39 (H): CB 31.523 31.523 29.564 1.959 RESID 39 (H): H 7.829 7.829 7.665 0.164 RESID 40 (C): N 121.859 121.859 123.431 -1.572 RESID 40 (C): HA 4.609 4.609 4.489 0.120 RESID 40 (C): C 171.900 171.900 172.150 -0.250 RESID 40 (C): CA 55.791 55.791 56.123 -0.332 RESID 40 (C): CB 28.964 28.964 28.314 0.650 RESID 40 (C): H 8.049 8.049 8.697 -0.648 RESID 41 (F): N 120.690 120.690 120.971 -0.281 RESID 41 (F): HA 5.177 5.177 4.668 0.509 RESID 41 (F): C 176.613 176.613 174.830 1.783 RESID 41 (F): CA 56.033 56.033 55.131 0.902 RESID 41 (F): CB 45.760 45.760 43.502 2.258 RESID 41 (F): H 8.368 8.368 8.477 -0.109 RESID 42 (H): N 117.057 117.057 120.172 -3.115 RESID 42 (H): HA 4.669 4.669 4.480 0.189 RESID 42 (H): C 177.464 177.464 176.186 1.278 RESID 42 (H): CA 60.425 60.425 56.591 3.834 RESID 42 (H): CB 29.740 29.740 29.893 -0.153 RESID 42 (H): H 8.384 8.384 8.015 0.369 RESID 43 (M): N 128.543 128.543 126.205 2.338 RESID 43 (M): HA 3.965 3.965 4.027 -0.062 RESID 43 (M): C 177.845 177.845 177.336 0.509 RESID 43 (M): CA 59.209 59.209 60.510 -1.301 RESID 43 (M): CB 33.009 33.009 32.719 0.290 RESID 43 (M): H 9.439 9.439 8.428 1.011 RESID 44 (H): N 116.500 116.500 117.091 -0.591 RESID 44 (H): HA 4.256 4.256 4.133 0.123 RESID 44 (H): C 178.405 178.405 177.784 0.621 RESID 44 (H): CA 58.793 58.793 58.746 0.047 RESID 44 (H): CB 32.747 32.747 29.196 3.551 RESID 44 (H): H 9.747 9.747 8.021 1.726 RESID 45 (C): N 115.950 115.950 117.249 -1.299 RESID 45 (C): HA 4.000 4.000 4.156 -0.156 RESID 45 (C): C 177.957 177.957 176.784 1.173 RESID 45 (C): CA 62.923 62.923 63.312 -0.389 RESID 45 (C): CB 29.102 29.102 26.432 2.670 RESID 45 (C): H 6.845 6.845 8.253 -1.408 RESID 46 (I): N 119.362 119.362 121.345 -1.983 RESID 46 (I): HA 3.665 3.665 3.635 0.030 RESID 46 (I): C 176.613 176.613 177.744 -1.131 RESID 46 (I): CA 60.242 60.242 64.505 -4.263 RESID 46 (I): CB 37.319 37.319 37.716 -0.397 RESID 46 (I): H 7.816 7.816 7.905 -0.089 RESID 47 (L): N 122.180 122.180 120.285 1.895 RESID 47 (L): HA 3.873 3.873 3.938 -0.065 RESID 47 (L): C 179.726 179.726 178.649 1.077 RESID 47 (L): CA 58.633 58.633 58.879 -0.246 RESID 47 (L): CB 41.123 41.123 41.625 -0.502 RESID 47 (L): H 8.266 8.266 8.596 -0.330 RESID 48 (K): N 118.251 118.251 118.406 -0.155 RESID 48 (K): HA 3.864 3.864 4.145 -0.281 RESID 48 (K): C 179.423 179.423 178.657 0.766 RESID 48 (K): CA 59.987 59.987 59.369 0.618 RESID 48 (K): CB 32.765 32.765 31.921 0.844 RESID 48 (K): H 7.147 7.147 8.146 -0.999 RESID 49 (W): N 120.745 120.745 120.824 -0.079 RESID 49 (W): HA 4.080 4.080 4.389 -0.309 RESID 49 (W): C 178.147 178.147 178.061 0.086 RESID 49 (W): CA 60.545 60.545 60.474 0.071 RESID 49 (W): CB 29.415 29.415 29.180 0.235 RESID 49 (W): H 7.709 7.709 7.588 0.121 RESID 50 (L): N 117.236 117.236 118.364 -1.128 RESID 50 (L): HA 3.605 3.605 3.724 -0.119 RESID 50 (L): C 179.658 179.658 177.472 2.186 RESID 50 (L): CA 57.330 57.330 55.016 2.314 RESID 50 (L): CB 41.416 41.416 42.055 -0.639 RESID 50 (L): H 8.512 8.512 7.932 0.580 RESID 51 (H): N 115.650 115.650 116.804 -1.154 RESID 51 (H): HA 4.274 4.274 4.544 -0.270 RESID 51 (H): C 175.942 175.942 176.272 -0.330 RESID 51 (H): CA 57.320 57.320 57.255 0.065 RESID 51 (H): CB 29.487 29.487 29.588 -0.101 RESID 51 (H): H 7.713 7.713 8.625 -0.912 RESID 52 (A): N 119.779 119.779 119.997 -0.218 RESID 52 (A): HA 4.023 4.023 4.509 -0.486 RESID 52 (A): C 177.834 177.834 176.816 1.018 RESID 52 (A): CA 52.865 52.865 52.817 0.048 RESID 52 (A): CB 18.951 18.951 20.487 -1.536 RESID 52 (A): H 7.191 7.191 7.815 -0.624 RESID 53 (Q): N 117.047 117.047 118.697 -1.650 RESID 53 (Q): HA 3.933 3.933 4.452 -0.519 RESID 53 (Q): C 175.998 175.998 175.551 0.447 RESID 53 (Q): CA 55.482 55.482 54.947 0.535 RESID 53 (Q): CB 28.887 28.887 28.942 -0.056 RESID 53 (Q): H 7.317 7.317 7.589 -0.272 RESID 54 (Q): N 118.463 118.463 123.047 -4.584 RESID 54 (Q): HA 3.989 3.989 4.014 -0.025 RESID 54 (Q): C 176.300 176.300 177.102 -0.802 RESID 54 (Q): CA 57.314 57.314 57.581 -0.267 RESID 54 (Q): CB 28.823 28.823 28.664 0.159 RESID 54 (Q): H 7.949 7.949 8.703 -0.754 RESID 55 (V): N 116.755 116.755 117.445 -0.690 RESID 55 (V): HA 3.884 3.884 3.737 0.147 RESID 55 (V): C 175.774 175.774 176.562 -0.788 RESID 55 (V): CA 63.210 63.210 64.274 -1.064 RESID 55 (V): CB 32.870 32.870 31.083 1.787 RESID 55 (V): H 7.801 7.801 8.033 -0.232 RESID 56 (Q): N 120.192 120.192 118.449 1.743 RESID 56 (Q): HA 4.117 4.117 4.551 -0.434 RESID 56 (Q): C 175.236 175.236 175.784 -0.548 RESID 56 (Q): CA 55.697 55.697 55.633 0.064 RESID 56 (Q): CB 29.319 29.319 29.931 -0.612 RESID 56 (Q): H 8.018 8.018 8.031 -0.013 RESID 57 (Q): N 121.276 121.276 120.812 0.464 RESID 57 (Q): HA 4.204 4.204 4.232 -0.028 RESID 57 (Q): C 175.819 175.819 175.536 0.283 RESID 57 (Q): CA 55.617 55.617 55.628 -0.011 RESID 57 (Q): CB 29.094 29.094 29.418 -0.324 RESID 57 (Q): H 8.471 8.471 8.659 -0.188 RESID 58 (H): N 120.001 120.001 119.974 0.027 RESID 58 (H): HA 5.174 5.174 4.360 0.814 RESID 58 (H): C 173.636 173.636 176.011 -2.375 RESID 58 (H): CA 54.353 54.353 57.350 -2.997 RESID 58 (H): CB 33.057 33.057 29.439 3.618 RESID 58 (H): H 8.366 8.366 7.847 0.519 RESID 59 (C): N 121.924 121.924 122.767 -0.843 RESID 59 (C): HA 4.442 4.442 3.976 0.466 RESID 59 (C): C 176.334 176.334 174.607 1.727 RESID 59 (C): CA 56.772 56.772 60.860 -4.088 RESID 59 (C): CB 32.642 32.642 28.444 4.198 RESID 59 (C): H 9.035 9.035 8.253 0.782 RESID 60 (P): HA 3.813 3.813 4.278 -0.465 RESID 60 (P): CA 64.661 64.661 64.462 0.199 RESID 60 (P): CB 30.659 30.659 31.214 -0.555 RESID 61 (M): N 117.676 117.676 115.762 1.914 RESID 61 (M): HA 4.317 4.317 4.394 -0.077 RESID 61 (M): C 177.117 177.117 175.772 1.345 RESID 61 (M): CA 56.408 56.408 55.527 0.881 RESID 61 (M): CB 32.551 32.551 32.978 -0.427 RESID 61 (M): H 9.135 9.135 7.357 1.778 RESID 62 (C): N 117.214 117.214 119.717 -2.503 RESID 62 (C): HA 4.874 4.874 4.531 0.343 RESID 62 (C): C 175.740 175.740 175.434 0.306 RESID 62 (C): CA 58.273 58.273 57.437 0.836 RESID 62 (C): CB 32.776 32.776 30.519 2.257 RESID 62 (C): H 8.011 8.011 7.737 0.274 RESID 63 (R): N 116.555 116.555 119.721 -3.166 RESID 63 (R): HA 3.925 3.925 4.333 -0.408 RESID 63 (R): C 175.326 175.326 175.492 -0.166 RESID 63 (R): CA 58.073 58.073 56.383 1.690 RESID 63 (R): CB 27.136 27.136 29.573 -2.438 RESID 63 (R): H 8.086 8.086 8.234 -0.148 RESID 64 (Q): N 118.932 118.932 118.414 0.518 RESID 64 (Q): HA 4.259 4.259 4.549 -0.290 RESID 64 (Q): C 176.054 176.054 175.732 0.322 RESID 64 (Q): CA 56.316 56.316 54.317 1.999 RESID 64 (Q): CB 30.083 30.083 29.517 0.566 RESID 64 (Q): H 8.003 8.003 7.766 0.237 RESID 65 (E): N 122.038 122.038 123.055 -1.017 RESID 65 (E): HA 4.003 4.003 4.158 -0.155 RESID 65 (E): C 176.781 176.781 176.660 0.121 RESID 65 (E): CA 57.682 57.682 56.880 0.802 RESID 65 (E): CB 29.900 29.900 29.878 0.022 RESID 65 (E): H 8.657 8.657 8.743 -0.086 RESID 66 (W): N 125.730 125.730 128.466 -2.736 RESID 66 (W): HA 4.404 4.404 4.293 0.111 RESID 66 (W): C 175.460 175.460 174.940 0.520 RESID 66 (W): CA 57.625 57.625 57.782 -0.157 RESID 66 (W): CB 29.358 29.358 29.879 -0.521 RESID 66 (W): H 8.499 8.499 8.232 0.267 RESID 67 (K): N 127.396 127.396 127.387 0.009 RESID 67 (K): HA 4.018 4.018 4.057 -0.039 RESID 67 (K): C 175.180 175.180 175.289 -0.109 RESID 67 (K): CA 54.514 54.514 54.004 0.510 RESID 67 (K): CB 36.231 36.231 34.392 1.839 RESID 67 (K): H 6.930 6.930 8.471 -1.541 RESID 68 (F): N 121.511 121.511 127.088 -5.577 RESID 68 (F): HA 4.108 4.108 3.983 0.125 RESID 68 (F): C 176.613 176.613 175.584 1.029 RESID 68 (F): CA 59.961 59.961 57.877 2.084 RESID 68 (F): CB 39.262 39.262 37.328 1.934 RESID 68 (F): H 8.430 8.430 8.531 -0.101 RESID 69 (K): N 124.210 124.210 122.026 2.184 RESID 69 (K): HA 3.995 3.995 4.099 -0.104 RESID 69 (K): C 175.651 175.651 176.414 -0.763 RESID 69 (K): CA 57.320 57.320 57.005 0.315 RESID 69 (K): CB 33.361 33.361 33.745 -0.384 RESID 69 (K): H 8.738 8.738 7.993 0.745 N HA C CA CB H RESID 3 (V): -2.164 -0.052 -0.144 -0.374 0.434 0.723 RESID 4 (A): -1.799 -0.319 1.089 0.820 0.855 -0.148 RESID 5 (N): -4.991 -0.257 0.005 0.776 -0.638 0.009 RESID 6 (D): -3.285 -0.110 0.154 0.330 0.043 -0.654 RESID 7 (E): 4.508 0.108 0.148 0.187 1.230 -0.251 RESID 8 (N): -0.557 -0.654 -1.928 -0.421 0.605 0.318 RESID 9 (C): 2.854 0.060 2.076 -0.734 3.172 -0.483 RESID 10 (G): 9.411 ----- -0.539 1.377 ----- 1.646 RESID 11 (I): 0.491 -0.209 0.287 0.155 0.737 0.614 RESID 12 (C): 2.692 -0.124 2.138 2.151 1.950 -0.089 RESID 13 (R): -2.566 -0.233 0.781 0.847 -0.514 -0.191 RESID 14 (M): 1.659 -0.075 1.384 0.152 -2.463 1.079 RESID 15 (A): -2.357 -0.080 1.667 0.681 0.441 -0.303 RESID 16 (F): -3.384 -0.239 -0.144 -0.969 -0.005 0.548 RESID 17 (N): -4.272 -0.205 0.044 -0.298 -1.608 -0.395 RESID 18 (G): 0.367 ----- 1.079 0.133 ----- -0.398 RESID 19 (C): -2.224 -0.051 -1.016 0.235 1.284 -0.159 RESID 20 (C): 0.221 -0.007 -0.832 -0.390 0.708 -0.177 RESID 21 (P): ----- -0.296 ----- 0.567 0.642 ----- RESID 22 (D): -1.264 -0.191 1.174 0.818 2.395 -0.293 RESID 23 (C): 3.832 -0.189 1.167 3.168 1.909 0.155 RESID 24 (K): -10.323 -0.140 1.060 1.414 2.906 -0.323 RESID 25 (V): -0.211 0.415 -1.922 -1.636 0.918 0.129 RESID 26 (P): ----- -0.094 ----- -0.419 -0.616 ----- RESID 27 (G): 3.759 ----- 1.663 0.378 ----- 0.779 RESID 28 (D): 1.922 -0.467 -0.074 1.754 -0.855 -0.007 RESID 29 (D): -3.391 -0.447 0.347 1.010 0.816 -0.234 RESID 30 (C): 4.865 -0.555 -1.778 2.017 0.871 -0.299 RESID 31 (P): ----- 0.184 ----- 0.219 1.651 ----- RESID 32 (L): 4.946 0.126 1.303 0.289 -1.266 0.692 RESID 33 (V): -2.792 0.087 -2.544 0.045 0.746 0.149 RESID 34 (W): -3.330 0.301 1.459 1.635 0.464 0.229 RESID 35 (G): 1.766 ----- 3.070 -0.007 ----- 0.338 RESID 36 (Q): 4.640 -0.274 0.205 -0.099 -1.008 -0.262 RESID 37 (C): 2.410 -0.585 -0.615 2.580 -0.117 -0.110 RESID 38 (S): -0.448 -0.236 -0.818 1.474 ----- -0.914 RESID 39 (H): 1.310 0.105 -1.569 4.080 1.959 0.164 RESID 40 (C): -1.572 0.120 -0.250 -0.332 0.650 -0.648 RESID 41 (F): -0.281 0.509 1.783 0.902 2.258 -0.109 RESID 42 (H): -3.115 0.189 1.278 3.834 -0.153 0.369 RESID 43 (M): 2.338 -0.062 0.509 -1.301 0.290 1.011 RESID 44 (H): -0.591 0.123 0.621 0.047 3.551 1.726 RESID 45 (C): -1.299 -0.156 1.173 -0.389 2.670 -1.408 RESID 46 (I): -1.983 0.030 -1.131 -4.263 -0.397 -0.089 RESID 47 (L): 1.895 -0.065 1.077 -0.246 -0.502 -0.330 RESID 48 (K): -0.155 -0.281 0.766 0.618 0.844 -0.999 RESID 49 (W): -0.079 -0.309 0.086 0.071 0.235 0.121 RESID 50 (L): -1.128 -0.119 2.186 2.314 -0.639 0.580 RESID 51 (H): -1.154 -0.270 -0.330 0.065 -0.101 -0.912 RESID 52 (A): -0.218 -0.486 1.018 0.048 -1.536 -0.624 RESID 53 (Q): -1.650 -0.519 0.447 0.535 -0.056 -0.272 RESID 54 (Q): -4.584 -0.025 -0.802 -0.267 0.159 -0.754 RESID 55 (V): -0.690 0.147 -0.788 -1.064 1.787 -0.232 RESID 56 (Q): 1.743 -0.434 -0.548 0.064 -0.612 -0.013 RESID 57 (Q): 0.464 -0.028 0.283 -0.011 -0.324 -0.188 RESID 58 (H): 0.027 0.814 -2.375 -2.997 3.618 0.519 RESID 59 (C): -0.843 0.466 1.727 -4.088 4.198 0.782 RESID 60 (P): ----- -0.465 ----- 0.199 -0.555 ----- RESID 61 (M): 1.914 -0.077 1.345 0.881 -0.427 1.778 RESID 62 (C): -2.503 0.343 0.306 0.836 2.257 0.274 RESID 63 (R): -3.166 -0.408 -0.166 1.690 -2.438 -0.148 RESID 64 (Q): 0.518 -0.290 0.322 1.999 0.566 0.237 RESID 65 (E): -1.017 -0.155 0.121 0.802 0.022 -0.086 RESID 66 (W): -2.736 0.111 0.520 -0.157 -0.521 0.267 RESID 67 (K): 0.009 -0.039 -0.109 0.510 1.839 -1.541 RESID 68 (F): -5.577 0.125 1.029 2.084 1.934 -0.101 RESID 69 (K): 2.184 -0.104 -0.763 0.315 -0.384 0.745 DATA CS_STAT_INFO N RMS: 3.067 ppm Count: 63 Average Difference: 0.333 +/- 3.073 ppm DATA CS_STAT_INFO HA RMS: 0.391 ppm Count: 72 Average Difference: 0.139 +/- 0.368 ppm DATA CS_STAT_INFO C RMS: 1.193 ppm Count: 63 Average Difference: -0.281 +/- 1.168 ppm DATA CS_STAT_INFO CA RMS: 1.467 ppm Count: 68 Average Difference: -0.397 +/- 1.422 ppm DATA CS_STAT_INFO CB RMS: 1.512 ppm Count: 63 Average Difference: -0.579 +/- 1.407 ppm DATA CS_STAT_INFO HN RMS: 0.645 ppm Count: 63 Average Difference: -0.029 +/- 0.649 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.417 4.417 4.616 -0.199 RESID 2 (S): CA 58.322 58.322 58.178 0.144 RESID 2 (S): CB 64.169 64.169 63.388 0.781 RESID 3 (V): N 121.214 121.214 123.036 -1.822 RESID 3 (V): HA 4.046 4.046 4.253 -0.207 RESID 3 (V): C 175.879 175.879 175.020 0.859 RESID 3 (V): CA 62.138 62.138 61.865 0.273 RESID 3 (V): CB 32.958 32.958 32.005 0.953 RESID 3 (V): H 8.170 8.170 7.609 0.561 RESID 4 (A): N 127.312 127.312 130.032 -2.720 RESID 4 (A): HA 4.197 4.197 4.600 -0.403 RESID 4 (A): C 177.497 177.497 175.504 1.993 RESID 4 (A): CA 52.439 52.439 51.708 0.731 RESID 4 (A): CB 19.424 19.424 21.202 -1.778 RESID 4 (A): H 8.294 8.294 8.152 0.142 RESID 5 (N): N 117.674 117.674 119.966 -2.292 RESID 5 (N): HA 4.565 4.565 4.891 -0.326 RESID 5 (N): C 175.048 175.048 174.023 1.025 RESID 5 (N): CA 53.725 53.725 53.348 0.377 RESID 5 (N): CB 39.197 39.197 39.744 -0.547 RESID 5 (N): H 8.252 8.252 8.534 -0.282 RESID 6 (D): N 119.896 119.896 121.927 -2.031 RESID 6 (D): HA 4.520 4.520 4.618 -0.098 RESID 6 (D): C 176.269 176.269 175.937 0.332 RESID 6 (D): CA 54.497 54.497 54.191 0.306 RESID 6 (D): CB 41.104 41.104 41.690 -0.586 RESID 6 (D): H 8.215 8.215 8.668 -0.453 RESID 7 (E): N 119.101 119.101 118.317 0.784 RESID 7 (E): HA 4.243 4.243 4.267 -0.024 RESID 7 (E): C 175.006 175.006 174.446 0.560 RESID 7 (E): CA 56.689 56.689 56.148 0.541 RESID 7 (E): CB 30.379 30.379 29.786 0.593 RESID 7 (E): H 8.065 8.065 8.375 -0.310 RESID 8 (N): N 116.852 116.852 116.062 0.790 RESID 8 (N): HA 4.158 4.158 4.380 -0.222 RESID 8 (N): C 172.706 172.706 174.903 -2.197 RESID 8 (N): CA 51.165 51.165 51.822 -0.657 RESID 8 (N): CB 40.702 40.702 39.804 0.898 RESID 8 (N): H 7.505 7.505 7.678 -0.173 RESID 9 (C): N 122.855 122.855 121.556 1.299 RESID 9 (C): HA 3.794 3.794 3.938 -0.144 RESID 9 (C): C 178.370 178.370 176.383 1.987 RESID 9 (C): CA 59.552 59.552 60.472 -0.920 RESID 9 (C): CB 31.526 31.526 28.709 2.817 RESID 9 (C): H 7.614 7.614 7.824 -0.210 RESID 10 (G): N 117.295 117.295 108.123 9.172 RESID 10 (G): C 174.111 174.111 174.743 -0.632 RESID 10 (G): CA 46.967 46.967 45.618 1.349 RESID 10 (G): H 9.235 9.235 7.594 1.641 RESID 11 (I): N 119.811 119.811 120.197 -0.386 RESID 11 (I): HA 3.809 3.809 4.027 -0.218 RESID 11 (I): C 176.121 176.121 176.182 -0.061 RESID 11 (I): CA 64.041 64.041 63.834 0.207 RESID 11 (I): CB 39.411 39.411 38.781 0.630 RESID 11 (I): H 8.285 8.285 7.566 0.719 RESID 12 (C): N 116.728 116.728 115.151 1.577 RESID 12 (C): HA 4.576 4.576 4.776 -0.200 RESID 12 (C): C 175.975 175.975 173.873 2.102 RESID 12 (C): CA 59.225 59.225 57.152 2.073 RESID 12 (C): CB 32.246 32.246 29.602 2.644 RESID 12 (C): H 7.607 7.607 7.759 -0.152 RESID 13 (R): N 116.073 116.073 116.514 -0.441 RESID 13 (R): HA 3.742 3.742 4.002 -0.260 RESID 13 (R): C 174.979 174.979 174.637 0.342 RESID 13 (R): CA 57.636 57.636 56.934 0.702 RESID 13 (R): CB 26.326 26.326 27.082 -0.756 RESID 13 (R): H 7.987 7.987 8.061 -0.074 RESID 14 (M): N 119.313 119.313 117.348 1.965 RESID 14 (M): HA 4.547 4.547 4.574 -0.027 RESID 14 (M): C 176.143 176.143 175.543 0.600 RESID 14 (M): CA 54.208 54.208 54.156 0.052 RESID 14 (M): CB 33.951 33.951 34.441 -0.490 RESID 14 (M): H 8.624 8.624 7.615 1.009 RESID 15 (A): N 122.683 122.683 126.864 -4.181 RESID 15 (A): HA 4.272 4.272 4.030 0.242 RESID 15 (A): C 180.117 180.117 178.492 1.625 RESID 15 (A): CA 52.346 52.346 52.090 0.256 RESID 15 (A): CB 19.487 19.487 19.245 0.242 RESID 15 (A): H 7.965 7.965 8.327 -0.362 RESID 16 (F): N 119.313 119.313 120.984 -1.671 RESID 16 (F): HA 4.041 4.041 4.350 -0.309 RESID 16 (F): C 176.423 176.423 176.802 -0.379 RESID 16 (F): CA 59.130 59.130 59.223 -0.093 RESID 16 (F): CB 38.390 38.390 38.158 0.232 RESID 16 (F): H 8.095 8.095 7.569 0.526 RESID 17 (N): N 112.313 112.313 115.577 -3.264 RESID 17 (N): HA 4.636 4.636 4.863 -0.227 RESID 17 (N): C 175.337 175.337 175.419 -0.082 RESID 17 (N): CA 52.961 52.961 53.222 -0.261 RESID 17 (N): CB 37.174 37.174 38.722 -1.548 RESID 17 (N): H 7.823 7.823 8.323 -0.500 RESID 18 (G): N 107.742 107.742 107.197 0.545 RESID 18 (G): C 173.759 173.759 172.292 1.467 RESID 18 (G): CA 44.464 44.464 44.142 0.322 RESID 18 (G): H 7.579 7.579 7.961 -0.382 RESID 19 (C): N 117.050 117.050 119.487 -2.437 RESID 19 (C): HA 4.571 4.571 4.729 -0.158 RESID 19 (C): C 174.039 174.039 175.382 -1.343 RESID 19 (C): CA 58.433 58.433 57.659 0.774 RESID 19 (C): CB 30.681 30.681 29.456 1.225 RESID 19 (C): H 8.198 8.198 8.368 -0.170 RESID 20 (C): N 123.923 123.923 123.800 0.123 RESID 20 (C): HA 4.011 4.011 4.128 -0.117 RESID 20 (C): C 173.736 173.736 175.442 -1.706 RESID 20 (C): CA 57.999 57.999 58.450 -0.451 RESID 20 (C): CB 28.205 28.205 26.353 1.852 RESID 20 (C): H 8.466 8.466 8.632 -0.166 RESID 21 (P): HA 4.029 4.029 4.303 -0.274 RESID 21 (P): CA 65.426 65.426 65.071 0.355 RESID 21 (P): CB 32.801 32.801 32.190 0.612 RESID 22 (D): N 117.053 117.053 117.881 -0.828 RESID 22 (D): HA 4.505 4.505 4.591 -0.086 RESID 22 (D): C 176.501 176.501 175.359 1.142 RESID 22 (D): CA 55.017 55.017 54.303 0.714 RESID 22 (D): CB 42.522 42.522 40.682 1.839 RESID 22 (D): H 8.395 8.395 8.540 -0.145 RESID 23 (C): N 123.353 123.353 119.018 4.335 RESID 23 (C): HA 4.293 4.293 4.466 -0.173 RESID 23 (C): C 175.214 175.214 175.443 -0.229 RESID 23 (C): CA 61.633 61.633 57.814 3.819 RESID 23 (C): CB 31.542 31.542 29.578 1.964 RESID 23 (C): H 7.246 7.246 7.085 0.161 RESID 24 (K): N 117.539 117.539 128.340 -10.801 RESID 24 (K): HA 4.230 4.230 4.057 0.173 RESID 24 (K): C 177.106 177.106 176.979 0.127 RESID 24 (K): CA 56.921 56.921 57.078 -0.157 RESID 24 (K): CB 34.615 34.615 31.880 2.735 RESID 24 (K): H 8.173 8.173 8.602 -0.429 RESID 25 (V): N 120.661 120.661 121.459 -0.798 RESID 25 (V): HA 4.429 4.429 3.821 0.608 RESID 25 (V): C 174.027 174.027 174.377 -0.350 RESID 25 (V): CA 59.934 59.934 62.395 -2.461 RESID 25 (V): CB 33.507 33.507 31.492 2.015 RESID 25 (V): H 7.787 7.787 7.534 0.253 RESID 26 (P): HA 4.336 4.336 4.475 -0.139 RESID 26 (P): CA 63.279 63.279 63.619 -0.340 RESID 26 (P): CB 32.077 32.077 32.263 -0.186 RESID 27 (G): N 109.926 109.926 108.088 1.838 RESID 27 (G): C 175.169 175.169 172.623 2.546 RESID 27 (G): CA 45.042 45.042 45.211 -0.169 RESID 27 (G): H 8.569 8.569 7.655 0.914 RESID 28 (D): N 122.592 122.592 118.513 4.079 RESID 28 (D): HA 4.231 4.231 4.814 -0.583 RESID 28 (D): C 176.602 176.602 175.447 1.155 RESID 28 (D): CA 56.402 56.402 54.264 2.138 RESID 28 (D): CB 40.912 40.912 42.080 -1.168 RESID 28 (D): H 8.214 8.214 8.354 -0.140 RESID 29 (D): N 117.500 117.500 121.920 -4.420 RESID 29 (D): HA 4.447 4.447 4.787 -0.340 RESID 29 (D): C 175.505 175.505 175.675 -0.170 RESID 29 (D): CA 55.266 55.266 53.997 1.269 RESID 29 (D): CB 41.225 41.225 40.097 1.128 RESID 29 (D): H 8.271 8.271 8.368 -0.097 RESID 30 (C): N 124.470 124.470 121.871 2.599 RESID 30 (C): HA 4.390 4.390 4.880 -0.490 RESID 30 (C): C 171.755 171.755 172.771 -1.016 RESID 30 (C): CA 57.676 57.676 56.124 1.552 RESID 30 (C): CB 29.154 29.154 28.657 0.497 RESID 30 (C): H 7.912 7.912 8.459 -0.547 RESID 31 (P): HA 4.687 4.687 4.591 0.096 RESID 31 (P): CA 62.875 62.875 62.529 0.346 RESID 31 (P): CB 33.984 33.984 32.308 1.676 RESID 32 (L): N 120.023 120.023 117.487 2.536 RESID 32 (L): HA 4.716 4.716 4.591 0.125 RESID 32 (L): C 176.300 176.300 175.435 0.865 RESID 32 (L): CA 53.921 53.921 53.712 0.209 RESID 32 (L): CB 43.336 43.336 43.017 0.319 RESID 32 (L): H 8.580 8.580 7.938 0.642 RESID 33 (V): N 116.217 116.217 117.608 -1.391 RESID 33 (V): HA 4.663 4.663 4.407 0.256 RESID 33 (V): C 171.374 171.374 173.716 -2.342 RESID 33 (V): CA 60.449 60.449 60.836 -0.387 RESID 33 (V): CB 36.448 36.448 35.934 0.514 RESID 33 (V): H 8.594 8.594 7.972 0.622 RESID 34 (W): N 122.711 122.711 125.903 -3.192 RESID 34 (W): HA 5.339 5.339 5.134 0.205 RESID 34 (W): C 176.770 176.770 175.658 1.112 RESID 34 (W): CA 57.267 57.267 55.762 1.505 RESID 34 (W): CB 33.780 33.780 32.930 0.850 RESID 34 (W): H 8.756 8.756 8.695 0.061 RESID 35 (G): N 107.569 107.569 107.277 0.292 RESID 35 (G): C 177.397 177.397 173.791 3.606 RESID 35 (G): CA 44.070 44.070 44.010 0.061 RESID 35 (G): H 8.857 8.857 8.391 0.466 RESID 36 (Q): N 122.723 122.723 117.991 4.732 RESID 36 (Q): HA 3.746 3.746 4.064 -0.318 RESID 36 (Q): C 176.445 176.445 176.157 0.288 RESID 36 (Q): CA 58.429 58.429 58.239 0.190 RESID 36 (Q): CB 27.631 27.631 28.490 -0.859 RESID 36 (Q): H 8.338 8.338 8.352 -0.014 RESID 37 (C): N 115.763 115.763 115.122 0.641 RESID 37 (C): HA 4.284 4.284 4.894 -0.610 RESID 37 (C): C 175.281 175.281 175.217 0.064 RESID 37 (C): CA 58.395 58.395 55.968 2.427 RESID 37 (C): CB 31.143 31.143 30.835 0.308 RESID 37 (C): H 7.622 7.622 7.844 -0.222 RESID 38 (S): N 114.540 114.540 114.597 -0.057 RESID 38 (S): HA 4.004 4.004 4.341 -0.337 RESID 38 (S): C 173.389 173.389 174.266 -0.877 RESID 38 (S): CA 62.285 62.285 59.952 2.333 RESID 38 (S): H 7.716 7.716 8.592 -0.876 RESID 39 (H): N 121.947 121.947 120.825 1.122 RESID 39 (H): HA 4.444 4.444 4.527 -0.083 RESID 39 (H): C 172.326 172.326 173.592 -1.266 RESID 39 (H): CA 61.320 61.320 57.205 4.115 RESID 39 (H): CB 31.523 31.523 30.317 1.206 RESID 39 (H): H 7.829 7.829 7.942 -0.113 RESID 40 (C): N 121.859 121.859 124.008 -2.149 RESID 40 (C): HA 4.609 4.609 4.605 0.004 RESID 40 (C): C 171.900 171.900 172.471 -0.571 RESID 40 (C): CA 55.791 55.791 55.845 -0.054 RESID 40 (C): CB 28.964 28.964 27.835 1.129 RESID 40 (C): H 8.049 8.049 8.693 -0.644 RESID 41 (F): N 120.690 120.690 120.828 -0.138 RESID 41 (F): HA 5.177 5.177 4.584 0.593 RESID 41 (F): C 176.613 176.613 175.222 1.391 RESID 41 (F): CA 56.033 56.033 54.901 1.132 RESID 41 (F): CB 45.760 45.760 43.263 2.497 RESID 41 (F): H 8.368 8.368 8.398 -0.030 RESID 42 (H): N 117.057 117.057 122.384 -5.327 RESID 42 (H): HA 4.669 4.669 4.324 0.345 RESID 42 (H): C 177.464 177.464 176.367 1.097 RESID 42 (H): CA 60.425 60.425 56.686 3.739 RESID 42 (H): CB 29.740 29.740 29.923 -0.183 RESID 42 (H): H 8.384 8.384 7.847 0.537 RESID 43 (M): N 128.543 128.543 125.814 2.729 RESID 43 (M): HA 3.965 3.965 3.982 -0.017 RESID 43 (M): C 177.845 177.845 177.483 0.362 RESID 43 (M): CA 59.209 59.209 60.233 -1.024 RESID 43 (M): CB 33.009 33.009 32.578 0.431 RESID 43 (M): H 9.439 9.439 8.356 1.083 RESID 44 (H): N 116.500 116.500 117.009 -0.509 RESID 44 (H): HA 4.256 4.256 4.181 0.075 RESID 44 (H): C 178.405 178.405 177.726 0.679 RESID 44 (H): CA 58.793 58.793 58.997 -0.204 RESID 44 (H): CB 32.747 32.747 29.188 3.559 RESID 44 (H): H 9.747 9.747 7.986 1.761 RESID 45 (C): N 115.950 115.950 117.344 -1.394 RESID 45 (C): HA 4.000 4.000 4.190 -0.190 RESID 45 (C): C 177.957 177.957 177.064 0.893 RESID 45 (C): CA 62.923 62.923 62.709 0.214 RESID 45 (C): CB 29.102 29.102 26.677 2.425 RESID 45 (C): H 6.845 6.845 8.266 -1.421 RESID 46 (I): N 119.362 119.362 121.358 -1.996 RESID 46 (I): HA 3.665 3.665 3.720 -0.055 RESID 46 (I): C 176.613 176.613 177.812 -1.199 RESID 46 (I): CA 60.242 60.242 64.522 -4.280 RESID 46 (I): CB 37.319 37.319 37.771 -0.452 RESID 46 (I): H 7.816 7.816 7.936 -0.120 RESID 47 (L): N 122.180 122.180 120.259 1.921 RESID 47 (L): HA 3.873 3.873 4.203 -0.330 RESID 47 (L): C 179.726 179.726 178.945 0.781 RESID 47 (L): CA 58.633 58.633 59.136 -0.503 RESID 47 (L): CB 41.123 41.123 41.898 -0.775 RESID 47 (L): H 8.266 8.266 8.687 -0.421 RESID 48 (K): N 118.251 118.251 118.735 -0.484 RESID 48 (K): HA 3.864 3.864 4.265 -0.401 RESID 48 (K): C 179.423 179.423 178.818 0.605 RESID 48 (K): CA 59.987 59.987 59.903 0.084 RESID 48 (K): CB 32.765 32.765 32.068 0.697 RESID 48 (K): H 7.147 7.147 8.229 -1.082 RESID 49 (W): N 120.745 120.745 121.410 -0.665 RESID 49 (W): HA 4.080 4.080 4.354 -0.274 RESID 49 (W): C 178.147 178.147 177.711 0.436 RESID 49 (W): CA 60.545 60.545 60.859 -0.314 RESID 49 (W): CB 29.415 29.415 29.353 0.062 RESID 49 (W): H 7.709 7.709 8.121 -0.412 RESID 50 (L): N 117.236 117.236 117.173 0.063 RESID 50 (L): HA 3.605 3.605 3.602 0.003 RESID 50 (L): C 179.658 179.658 177.166 2.492 RESID 50 (L): CA 57.330 57.330 55.030 2.300 RESID 50 (L): CB 41.416 41.416 42.135 -0.719 RESID 50 (L): H 8.512 8.512 7.886 0.626 RESID 51 (H): N 115.650 115.650 118.203 -2.553 RESID 51 (H): HA 4.274 4.274 4.439 -0.165 RESID 51 (H): C 175.942 175.942 176.377 -0.435 RESID 51 (H): CA 57.320 57.320 57.788 -0.468 RESID 51 (H): CB 29.487 29.487 30.146 -0.659 RESID 51 (H): H 7.713 7.713 8.429 -0.716 RESID 52 (A): N 119.779 119.779 121.127 -1.348 RESID 52 (A): HA 4.023 4.023 4.186 -0.163 RESID 52 (A): C 177.834 177.834 176.293 1.541 RESID 52 (A): CA 52.865 52.865 53.676 -0.811 RESID 52 (A): CB 18.951 18.951 19.610 -0.659 RESID 52 (A): H 7.191 7.191 7.976 -0.785 RESID 53 (Q): N 117.047 117.047 115.787 1.260 RESID 53 (Q): HA 3.933 3.933 4.391 -0.458 RESID 53 (Q): C 175.998 175.998 174.770 1.228 RESID 53 (Q): CA 55.482 55.482 54.715 0.767 RESID 53 (Q): CB 28.887 28.887 30.783 -1.896 RESID 53 (Q): H 7.317 7.317 7.200 0.117 RESID 54 (Q): N 118.463 118.463 120.800 -2.337 RESID 54 (Q): HA 3.989 3.989 4.269 -0.280 RESID 54 (Q): C 176.300 176.300 176.173 0.127 RESID 54 (Q): CA 57.314 57.314 56.240 1.074 RESID 54 (Q): CB 28.823 28.823 28.729 0.094 RESID 54 (Q): H 7.949 7.949 8.535 -0.586 RESID 55 (V): N 116.755 116.755 119.664 -2.909 RESID 55 (V): HA 3.884 3.884 3.750 0.134 RESID 55 (V): C 175.774 175.774 176.669 -0.895 RESID 55 (V): CA 63.210 63.210 64.573 -1.363 RESID 55 (V): CB 32.870 32.870 31.635 1.235 RESID 55 (V): H 7.801 7.801 7.871 -0.070 RESID 56 (Q): N 120.192 120.192 118.101 2.091 RESID 56 (Q): HA 4.117 4.117 4.550 -0.433 RESID 56 (Q): C 175.236 175.236 175.489 -0.253 RESID 56 (Q): CA 55.697 55.697 55.338 0.359 RESID 56 (Q): CB 29.319 29.319 30.041 -0.722 RESID 56 (Q): H 8.018 8.018 7.942 0.076 RESID 57 (Q): N 121.276 121.276 120.627 0.649 RESID 57 (Q): HA 4.204 4.204 4.238 -0.034 RESID 57 (Q): C 175.819 175.819 175.602 0.217 RESID 57 (Q): CA 55.617 55.617 55.711 -0.094 RESID 57 (Q): CB 29.094 29.094 29.154 -0.060 RESID 57 (Q): H 8.471 8.471 8.694 -0.223 RESID 58 (H): N 120.001 120.001 119.228 0.773 RESID 58 (H): HA 5.174 5.174 4.385 0.789 RESID 58 (H): C 173.636 173.636 176.143 -2.507 RESID 58 (H): CA 54.353 54.353 57.052 -2.699 RESID 58 (H): CB 33.057 33.057 29.137 3.920 RESID 58 (H): H 8.366 8.366 8.129 0.237 RESID 59 (C): N 121.924 121.924 122.625 -0.701 RESID 59 (C): HA 4.442 4.442 4.092 0.350 RESID 59 (C): C 176.334 176.334 174.953 1.381 RESID 59 (C): CA 56.772 56.772 60.273 -3.501 RESID 59 (C): CB 32.642 32.642 27.665 4.977 RESID 59 (C): H 9.035 9.035 8.240 0.795 RESID 60 (P): HA 3.813 3.813 4.316 -0.503 RESID 60 (P): CA 64.661 64.661 64.940 -0.279 RESID 60 (P): CB 30.659 30.659 31.287 -0.628 RESID 61 (M): N 117.676 117.676 117.096 0.580 RESID 61 (M): HA 4.317 4.317 4.394 -0.077 RESID 61 (M): C 177.117 177.117 176.219 0.898 RESID 61 (M): CA 56.408 56.408 55.871 0.537 RESID 61 (M): CB 32.551 32.551 32.450 0.101 RESID 61 (M): H 9.135 9.135 7.440 1.695 RESID 62 (C): N 117.214 117.214 118.204 -0.990 RESID 62 (C): HA 4.874 4.874 4.574 0.300 RESID 62 (C): C 175.740 175.740 175.365 0.375 RESID 62 (C): CA 58.273 58.273 57.337 0.936 RESID 62 (C): CB 32.776 32.776 30.244 2.532 RESID 62 (C): H 8.011 8.011 7.713 0.298 RESID 63 (R): N 116.555 116.555 119.558 -3.003 RESID 63 (R): HA 3.925 3.925 4.242 -0.317 RESID 63 (R): C 175.326 175.326 176.284 -0.958 RESID 63 (R): CA 58.073 58.073 56.843 1.230 RESID 63 (R): CB 27.136 27.136 30.348 -3.212 RESID 63 (R): H 8.086 8.086 8.321 -0.235 RESID 64 (Q): N 118.932 118.932 120.820 -1.888 RESID 64 (Q): HA 4.259 4.259 4.270 -0.011 RESID 64 (Q): C 176.054 176.054 176.097 -0.043 RESID 64 (Q): CA 56.316 56.316 56.291 0.025 RESID 64 (Q): CB 30.083 30.083 28.802 1.281 RESID 64 (Q): H 8.003 8.003 8.099 -0.096 RESID 65 (E): N 122.038 122.038 121.553 0.485 RESID 65 (E): HA 4.003 4.003 4.080 -0.077 RESID 65 (E): C 176.781 176.781 175.930 0.851 RESID 65 (E): CA 57.682 57.682 56.396 1.286 RESID 65 (E): CB 29.900 29.900 28.669 1.231 RESID 65 (E): H 8.657 8.657 8.560 0.097 RESID 66 (W): N 125.730 125.730 128.552 -2.822 RESID 66 (W): HA 4.404 4.404 4.231 0.173 RESID 66 (W): C 175.460 175.460 175.566 -0.106 RESID 66 (W): CA 57.625 57.625 57.500 0.125 RESID 66 (W): CB 29.358 29.358 29.988 -0.630 RESID 66 (W): H 8.499 8.499 8.062 0.437 RESID 67 (K): N 127.396 127.396 126.825 0.571 RESID 67 (K): HA 4.018 4.018 4.000 0.018 RESID 67 (K): C 175.180 175.180 175.383 -0.203 RESID 67 (K): CA 54.514 54.514 53.827 0.687 RESID 67 (K): CB 36.231 36.231 34.748 1.483 RESID 67 (K): H 6.930 6.930 8.612 -1.682 RESID 68 (F): N 121.511 121.511 124.127 -2.616 RESID 68 (F): HA 4.108 4.108 3.930 0.178 RESID 68 (F): C 176.613 176.613 175.176 1.437 RESID 68 (F): CA 59.961 59.961 57.702 2.259 RESID 68 (F): CB 39.262 39.262 37.466 1.796 RESID 68 (F): H 8.430 8.430 8.503 -0.073 RESID 69 (K): N 124.210 124.210 121.984 2.226 RESID 69 (K): HA 3.995 3.995 4.062 -0.067 RESID 69 (K): C 175.651 175.651 176.301 -0.650 RESID 69 (K): CA 57.320 57.320 57.091 0.229 RESID 69 (K): CB 33.361 33.361 33.457 -0.096 RESID 69 (K): H 8.738 8.738 7.957 0.781 N HA C CA CB H RESID 3 (V): -1.822 -0.207 0.859 0.273 0.953 0.561 RESID 4 (A): -2.720 -0.403 1.993 0.731 -1.778 0.142 RESID 5 (N): -2.292 -0.326 1.025 0.377 -0.547 -0.282 RESID 6 (D): -2.031 -0.098 0.332 0.306 -0.586 -0.453 RESID 7 (E): 0.784 -0.024 0.560 0.541 0.593 -0.310 RESID 8 (N): 0.790 -0.222 -2.197 -0.657 0.898 -0.173 RESID 9 (C): 1.299 -0.144 1.987 -0.920 2.817 -0.210 RESID 10 (G): 9.172 ----- -0.632 1.349 ----- 1.641 RESID 11 (I): -0.386 -0.218 -0.061 0.207 0.630 0.719 RESID 12 (C): 1.577 -0.200 2.102 2.073 2.644 -0.152 RESID 13 (R): -0.441 -0.260 0.342 0.702 -0.756 -0.074 RESID 14 (M): 1.965 -0.027 0.600 0.052 -0.490 1.009 RESID 15 (A): -4.181 0.242 1.625 0.256 0.242 -0.362 RESID 16 (F): -1.671 -0.309 -0.379 -0.093 0.232 0.526 RESID 17 (N): -3.264 -0.227 -0.082 -0.261 -1.548 -0.500 RESID 18 (G): 0.545 ----- 1.467 0.322 ----- -0.382 RESID 19 (C): -2.437 -0.158 -1.343 0.774 1.225 -0.170 RESID 20 (C): 0.123 -0.117 -1.706 -0.451 1.852 -0.166 RESID 21 (P): ----- -0.274 ----- 0.355 0.612 ----- RESID 22 (D): -0.828 -0.086 1.142 0.714 1.839 -0.145 RESID 23 (C): 4.335 -0.173 -0.229 3.819 1.964 0.161 RESID 24 (K): -10.801 0.173 0.127 -0.157 2.735 -0.429 RESID 25 (V): -0.798 0.608 -0.350 -2.461 2.015 0.253 RESID 26 (P): ----- -0.139 ----- -0.340 -0.186 ----- RESID 27 (G): 1.838 ----- 2.546 -0.169 ----- 0.914 RESID 28 (D): 4.079 -0.583 1.155 2.138 -1.168 -0.140 RESID 29 (D): -4.420 -0.340 -0.170 1.269 1.128 -0.097 RESID 30 (C): 2.599 -0.490 -1.016 1.552 0.497 -0.547 RESID 31 (P): ----- 0.096 ----- 0.346 1.676 ----- RESID 32 (L): 2.536 0.125 0.865 0.209 0.319 0.642 RESID 33 (V): -1.391 0.256 -2.342 -0.387 0.514 0.622 RESID 34 (W): -3.192 0.205 1.112 1.505 0.850 0.061 RESID 35 (G): 0.292 ----- 3.606 0.061 ----- 0.466 RESID 36 (Q): 4.732 -0.318 0.288 0.190 -0.859 -0.014 RESID 37 (C): 0.641 -0.610 0.064 2.427 0.308 -0.222 RESID 38 (S): -0.057 -0.337 -0.877 2.333 ----- -0.876 RESID 39 (H): 1.122 -0.083 -1.266 4.115 1.206 -0.113 RESID 40 (C): -2.149 0.004 -0.571 -0.054 1.129 -0.644 RESID 41 (F): -0.138 0.593 1.391 1.132 2.497 -0.030 RESID 42 (H): -5.327 0.345 1.097 3.739 -0.183 0.537 RESID 43 (M): 2.729 -0.017 0.362 -1.024 0.431 1.083 RESID 44 (H): -0.509 0.075 0.679 -0.204 3.559 1.761 RESID 45 (C): -1.394 -0.190 0.893 0.214 2.425 -1.421 RESID 46 (I): -1.996 -0.055 -1.199 -4.280 -0.452 -0.120 RESID 47 (L): 1.921 -0.330 0.781 -0.503 -0.775 -0.421 RESID 48 (K): -0.484 -0.401 0.605 0.084 0.697 -1.082 RESID 49 (W): -0.665 -0.274 0.436 -0.314 0.062 -0.412 RESID 50 (L): 0.063 0.003 2.492 2.300 -0.719 0.626 RESID 51 (H): -2.553 -0.165 -0.435 -0.468 -0.659 -0.716 RESID 52 (A): -1.348 -0.163 1.541 -0.811 -0.659 -0.785 RESID 53 (Q): 1.260 -0.458 1.228 0.767 -1.896 0.117 RESID 54 (Q): -2.337 -0.280 0.127 1.074 0.094 -0.586 RESID 55 (V): -2.909 0.134 -0.895 -1.363 1.235 -0.070 RESID 56 (Q): 2.091 -0.433 -0.253 0.359 -0.722 0.076 RESID 57 (Q): 0.649 -0.034 0.217 -0.094 -0.060 -0.223 RESID 58 (H): 0.773 0.789 -2.507 -2.699 3.920 0.237 RESID 59 (C): -0.701 0.350 1.381 -3.501 4.977 0.795 RESID 60 (P): ----- -0.503 ----- -0.279 -0.628 ----- RESID 61 (M): 0.580 -0.077 0.898 0.537 0.101 1.695 RESID 62 (C): -0.990 0.300 0.375 0.936 2.532 0.298 RESID 63 (R): -3.003 -0.317 -0.958 1.230 -3.212 -0.235 RESID 64 (Q): -1.888 -0.011 -0.043 0.025 1.281 -0.096 RESID 65 (E): 0.485 -0.077 0.851 1.286 1.231 0.097 RESID 66 (W): -2.822 0.173 -0.106 0.125 -0.630 0.437 RESID 67 (K): 0.571 0.018 -0.203 0.687 1.483 -1.682 RESID 68 (F): -2.616 0.178 1.437 2.259 1.796 -0.073 RESID 69 (K): 2.226 -0.067 -0.650 0.229 -0.096 0.781 DATA CS_STAT_INFO N RMS: 2.794 ppm Count: 63 Average Difference: 0.393 +/- 2.788 ppm DATA CS_STAT_INFO HA RMS: 0.373 ppm Count: 72 Average Difference: 0.132 +/- 0.351 ppm DATA CS_STAT_INFO C RMS: 1.229 ppm Count: 63 Average Difference: -0.319 +/- 1.197 ppm DATA CS_STAT_INFO CA RMS: 1.463 ppm Count: 68 Average Difference: -0.362 +/- 1.428 ppm DATA CS_STAT_INFO CB RMS: 1.590 ppm Count: 63 Average Difference: -0.625 +/- 1.473 ppm DATA CS_STAT_INFO HN RMS: 0.655 ppm Count: 63 Average Difference: -0.029 +/- 0.660 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.417 4.417 4.878 -0.461 RESID 2 (S): CA 58.322 58.322 58.358 -0.036 RESID 2 (S): CB 64.169 64.169 64.108 0.062 RESID 3 (V): N 121.214 121.214 123.333 -2.119 RESID 3 (V): HA 4.046 4.046 4.320 -0.274 RESID 3 (V): C 175.879 175.879 174.078 1.801 RESID 3 (V): CA 62.138 62.138 62.537 -0.399 RESID 3 (V): CB 32.958 32.958 34.429 -1.471 RESID 3 (V): H 8.170 8.170 8.239 -0.069 RESID 4 (A): N 127.312 127.312 127.355 -0.043 RESID 4 (A): HA 4.197 4.197 4.551 -0.354 RESID 4 (A): C 177.497 177.497 174.810 2.687 RESID 4 (A): CA 52.439 52.439 51.844 0.595 RESID 4 (A): CB 19.424 19.424 21.632 -2.208 RESID 4 (A): H 8.294 8.294 8.740 -0.446 RESID 5 (N): N 117.674 117.674 118.001 -0.327 RESID 5 (N): HA 4.565 4.565 4.704 -0.139 RESID 5 (N): C 175.048 175.048 175.384 -0.336 RESID 5 (N): CA 53.725 53.725 54.069 -0.344 RESID 5 (N): CB 39.197 39.197 39.388 -0.191 RESID 5 (N): H 8.252 8.252 8.473 -0.221 RESID 6 (D): N 119.896 119.896 115.756 4.140 RESID 6 (D): HA 4.520 4.520 4.328 0.192 RESID 6 (D): C 176.269 176.269 176.178 0.091 RESID 6 (D): CA 54.497 54.497 55.675 -1.178 RESID 6 (D): CB 41.104 41.104 39.602 1.502 RESID 6 (D): H 8.215 8.215 8.673 -0.458 RESID 7 (E): N 119.101 119.101 114.317 4.784 RESID 7 (E): HA 4.243 4.243 4.094 0.149 RESID 7 (E): C 175.006 175.006 174.541 0.465 RESID 7 (E): CA 56.689 56.689 57.481 -0.792 RESID 7 (E): CB 30.379 30.379 29.799 0.580 RESID 7 (E): H 8.065 8.065 8.137 -0.072 RESID 8 (N): N 116.852 116.852 115.737 1.115 RESID 8 (N): HA 4.158 4.158 4.462 -0.304 RESID 8 (N): C 172.706 172.706 174.903 -2.197 RESID 8 (N): CA 51.165 51.165 50.996 0.169 RESID 8 (N): CB 40.702 40.702 39.265 1.437 RESID 8 (N): H 7.505 7.505 7.521 -0.016 RESID 9 (C): N 122.855 122.855 121.477 1.378 RESID 9 (C): HA 3.794 3.794 3.703 0.091 RESID 9 (C): C 178.370 178.370 176.514 1.856 RESID 9 (C): CA 59.552 59.552 60.936 -1.384 RESID 9 (C): CB 31.526 31.526 29.076 2.450 RESID 9 (C): H 7.614 7.614 7.633 -0.019 RESID 10 (G): N 117.295 117.295 110.392 6.903 RESID 10 (G): C 174.111 174.111 175.217 -1.106 RESID 10 (G): CA 46.967 46.967 45.766 1.201 RESID 10 (G): H 9.235 9.235 7.833 1.402 RESID 11 (I): N 119.811 119.811 121.283 -1.472 RESID 11 (I): HA 3.809 3.809 4.069 -0.260 RESID 11 (I): C 176.121 176.121 176.049 0.072 RESID 11 (I): CA 64.041 64.041 64.173 -0.132 RESID 11 (I): CB 39.411 39.411 38.817 0.594 RESID 11 (I): H 8.285 8.285 7.407 0.878 RESID 12 (C): N 116.728 116.728 115.943 0.785 RESID 12 (C): HA 4.576 4.576 4.597 -0.021 RESID 12 (C): C 175.975 175.975 173.857 2.118 RESID 12 (C): CA 59.225 59.225 57.605 1.619 RESID 12 (C): CB 32.246 32.246 29.807 2.439 RESID 12 (C): H 7.607 7.607 7.748 -0.141 RESID 13 (R): N 116.073 116.073 117.496 -1.423 RESID 13 (R): HA 3.742 3.742 4.009 -0.267 RESID 13 (R): C 174.979 174.979 174.621 0.358 RESID 13 (R): CA 57.636 57.636 56.675 0.961 RESID 13 (R): CB 26.326 26.326 26.392 -0.066 RESID 13 (R): H 7.987 7.987 8.231 -0.244 RESID 14 (M): N 119.313 119.313 118.314 0.999 RESID 14 (M): HA 4.547 4.547 4.585 -0.038 RESID 14 (M): C 176.143 176.143 174.965 1.178 RESID 14 (M): CA 54.208 54.208 54.641 -0.433 RESID 14 (M): CB 33.951 33.951 35.391 -1.440 RESID 14 (M): H 8.624 8.624 7.567 1.057 RESID 15 (A): N 122.683 122.683 125.742 -3.059 RESID 15 (A): HA 4.272 4.272 4.175 0.097 RESID 15 (A): C 180.117 180.117 178.170 1.947 RESID 15 (A): CA 52.346 52.346 51.390 0.956 RESID 15 (A): CB 19.487 19.487 19.370 0.117 RESID 15 (A): H 7.965 7.965 8.351 -0.386 RESID 16 (F): N 119.313 119.313 121.372 -2.059 RESID 16 (F): HA 4.041 4.041 4.088 -0.047 RESID 16 (F): C 176.423 176.423 176.344 0.079 RESID 16 (F): CA 59.130 59.130 59.334 -0.204 RESID 16 (F): CB 38.390 38.390 38.381 0.009 RESID 16 (F): H 8.095 8.095 8.258 -0.163 RESID 17 (N): N 112.313 112.313 115.897 -3.584 RESID 17 (N): HA 4.636 4.636 4.907 -0.271 RESID 17 (N): C 175.337 175.337 175.002 0.335 RESID 17 (N): CA 52.961 52.961 53.350 -0.389 RESID 17 (N): CB 37.174 37.174 38.631 -1.457 RESID 17 (N): H 7.823 7.823 8.086 -0.263 RESID 18 (G): N 107.742 107.742 106.818 0.924 RESID 18 (G): C 173.759 173.759 172.561 1.198 RESID 18 (G): CA 44.464 44.464 44.049 0.415 RESID 18 (G): H 7.579 7.579 8.197 -0.618 RESID 19 (C): N 117.050 117.050 117.936 -0.886 RESID 19 (C): HA 4.571 4.571 4.743 -0.172 RESID 19 (C): C 174.039 174.039 174.808 -0.769 RESID 19 (C): CA 58.433 58.433 56.976 1.457 RESID 19 (C): CB 30.681 30.681 29.925 0.756 RESID 19 (C): H 8.198 8.198 8.247 -0.049 RESID 20 (C): N 123.923 123.923 124.110 -0.187 RESID 20 (C): HA 4.011 4.011 4.036 -0.025 RESID 20 (C): C 173.736 173.736 174.864 -1.128 RESID 20 (C): CA 57.999 57.999 59.398 -1.399 RESID 20 (C): CB 28.205 28.205 26.711 1.494 RESID 20 (C): H 8.466 8.466 8.329 0.137 RESID 21 (P): HA 4.029 4.029 4.292 -0.263 RESID 21 (P): CA 65.426 65.426 64.884 0.542 RESID 21 (P): CB 32.801 32.801 32.071 0.730 RESID 22 (D): N 117.053 117.053 117.511 -0.458 RESID 22 (D): HA 4.505 4.505 4.668 -0.163 RESID 22 (D): C 176.501 176.501 175.972 0.529 RESID 22 (D): CA 55.017 55.017 54.194 0.823 RESID 22 (D): CB 42.522 42.522 40.043 2.479 RESID 22 (D): H 8.395 8.395 8.566 -0.171 RESID 23 (C): N 123.353 123.353 120.521 2.832 RESID 23 (C): HA 4.293 4.293 4.513 -0.220 RESID 23 (C): C 175.214 175.214 173.605 1.609 RESID 23 (C): CA 61.633 61.633 56.934 4.699 RESID 23 (C): CB 31.542 31.542 27.118 4.424 RESID 23 (C): H 7.246 7.246 7.136 0.110 RESID 24 (K): N 117.539 117.539 126.892 -9.353 RESID 24 (K): HA 4.230 4.230 4.263 -0.033 RESID 24 (K): C 177.106 177.106 175.117 1.989 RESID 24 (K): CA 56.921 56.921 56.672 0.249 RESID 24 (K): CB 34.615 34.615 31.712 2.903 RESID 24 (K): H 8.173 8.173 8.229 -0.056 RESID 25 (V): N 120.661 120.661 125.706 -5.045 RESID 25 (V): HA 4.429 4.429 4.472 -0.043 RESID 25 (V): C 174.027 174.027 174.254 -0.227 RESID 25 (V): CA 59.934 59.934 58.838 1.096 RESID 25 (V): CB 33.507 33.507 33.861 -0.354 RESID 25 (V): H 7.787 7.787 7.953 -0.166 RESID 26 (P): HA 4.336 4.336 4.388 -0.052 RESID 26 (P): CA 63.279 63.279 63.755 -0.477 RESID 26 (P): CB 32.077 32.077 32.138 -0.061 RESID 27 (G): N 109.926 109.926 109.517 0.409 RESID 27 (G): C 175.169 175.169 172.807 2.362 RESID 27 (G): CA 45.042 45.042 44.407 0.635 RESID 27 (G): H 8.569 8.569 7.787 0.782 RESID 28 (D): N 122.592 122.592 117.106 5.486 RESID 28 (D): HA 4.231 4.231 4.718 -0.487 RESID 28 (D): C 176.602 176.602 175.561 1.041 RESID 28 (D): CA 56.402 56.402 54.070 2.332 RESID 28 (D): CB 40.912 40.912 41.751 -0.839 RESID 28 (D): H 8.214 8.214 8.361 -0.147 RESID 29 (D): N 117.500 117.500 122.078 -4.578 RESID 29 (D): HA 4.447 4.447 4.494 -0.047 RESID 29 (D): C 175.505 175.505 175.903 -0.398 RESID 29 (D): CA 55.266 55.266 54.842 0.424 RESID 29 (D): CB 41.225 41.225 39.429 1.796 RESID 29 (D): H 8.271 8.271 8.287 -0.016 RESID 30 (C): N 124.470 124.470 122.734 1.736 RESID 30 (C): HA 4.390 4.390 4.704 -0.314 RESID 30 (C): C 171.755 171.755 172.705 -0.950 RESID 30 (C): CA 57.676 57.676 57.447 0.229 RESID 30 (C): CB 29.154 29.154 28.707 0.447 RESID 30 (C): H 7.912 7.912 8.289 -0.377 RESID 31 (P): HA 4.687 4.687 4.613 0.074 RESID 31 (P): CA 62.875 62.875 62.864 0.011 RESID 31 (P): CB 33.984 33.984 32.457 1.527 RESID 32 (L): N 120.023 120.023 117.919 2.104 RESID 32 (L): HA 4.716 4.716 4.465 0.251 RESID 32 (L): C 176.300 176.300 174.943 1.357 RESID 32 (L): CA 53.921 53.921 53.733 0.188 RESID 32 (L): CB 43.336 43.336 43.606 -0.270 RESID 32 (L): H 8.580 8.580 7.927 0.653 RESID 33 (V): N 116.217 116.217 118.376 -2.159 RESID 33 (V): HA 4.663 4.663 4.503 0.160 RESID 33 (V): C 171.374 171.374 174.094 -2.720 RESID 33 (V): CA 60.449 60.449 60.427 0.022 RESID 33 (V): CB 36.448 36.448 35.816 0.631 RESID 33 (V): H 8.594 8.594 8.089 0.505 RESID 34 (W): N 122.711 122.711 126.436 -3.725 RESID 34 (W): HA 5.339 5.339 5.185 0.154 RESID 34 (W): C 176.770 176.770 175.636 1.134 RESID 34 (W): CA 57.267 57.267 55.916 1.351 RESID 34 (W): CB 33.780 33.780 33.531 0.249 RESID 34 (W): H 8.756 8.756 8.680 0.076 RESID 35 (G): N 107.569 107.569 107.016 0.553 RESID 35 (G): C 177.397 177.397 173.786 3.611 RESID 35 (G): CA 44.070 44.070 44.098 -0.028 RESID 35 (G): H 8.857 8.857 8.471 0.386 RESID 36 (Q): N 122.723 122.723 118.160 4.563 RESID 36 (Q): HA 3.746 3.746 4.024 -0.278 RESID 36 (Q): C 176.445 176.445 176.083 0.362 RESID 36 (Q): CA 58.429 58.429 58.229 0.200 RESID 36 (Q): CB 27.631 27.631 28.540 -0.909 RESID 36 (Q): H 8.338 8.338 8.600 -0.262 RESID 37 (C): N 115.763 115.763 113.395 2.368 RESID 37 (C): HA 4.284 4.284 4.901 -0.617 RESID 37 (C): C 175.281 175.281 175.938 -0.657 RESID 37 (C): CA 58.395 58.395 55.673 2.721 RESID 37 (C): CB 31.143 31.143 30.951 0.192 RESID 37 (C): H 7.622 7.622 7.645 -0.023 RESID 38 (S): N 114.540 114.540 115.159 -0.619 RESID 38 (S): HA 4.004 4.004 4.228 -0.224 RESID 38 (S): C 173.389 173.389 174.343 -0.954 RESID 38 (S): CA 62.285 62.285 59.771 2.514 RESID 38 (S): H 7.716 7.716 8.495 -0.779 RESID 39 (H): N 121.947 121.947 119.196 2.751 RESID 39 (H): HA 4.444 4.444 4.443 0.001 RESID 39 (H): C 172.326 172.326 174.065 -1.739 RESID 39 (H): CA 61.320 61.320 57.075 4.245 RESID 39 (H): CB 31.523 31.523 29.898 1.625 RESID 39 (H): H 7.829 7.829 7.944 -0.115 RESID 40 (C): N 121.859 121.859 124.046 -2.187 RESID 40 (C): HA 4.609 4.609 4.429 0.180 RESID 40 (C): C 171.900 171.900 172.389 -0.489 RESID 40 (C): CA 55.791 55.791 55.956 -0.165 RESID 40 (C): CB 28.964 28.964 27.749 1.215 RESID 40 (C): H 8.049 8.049 8.722 -0.673 RESID 41 (F): N 120.690 120.690 120.660 0.030 RESID 41 (F): HA 5.177 5.177 4.649 0.528 RESID 41 (F): C 176.613 176.613 174.726 1.887 RESID 41 (F): CA 56.033 56.033 55.889 0.144 RESID 41 (F): CB 45.760 45.760 43.653 2.107 RESID 41 (F): H 8.368 8.368 8.345 0.023 RESID 42 (H): N 117.057 117.057 121.973 -4.916 RESID 42 (H): HA 4.669 4.669 4.372 0.297 RESID 42 (H): C 177.464 177.464 176.076 1.388 RESID 42 (H): CA 60.425 60.425 58.103 2.322 RESID 42 (H): CB 29.740 29.740 29.804 -0.064 RESID 42 (H): H 8.384 8.384 8.928 -0.544 RESID 43 (M): N 128.543 128.543 125.823 2.720 RESID 43 (M): HA 3.965 3.965 4.006 -0.041 RESID 43 (M): C 177.845 177.845 177.390 0.455 RESID 43 (M): CA 59.209 59.209 60.508 -1.299 RESID 43 (M): CB 33.009 33.009 32.668 0.341 RESID 43 (M): H 9.439 9.439 8.097 1.342 RESID 44 (H): N 116.500 116.500 117.203 -0.703 RESID 44 (H): HA 4.256 4.256 4.173 0.083 RESID 44 (H): C 178.405 178.405 177.698 0.707 RESID 44 (H): CA 58.793 58.793 59.011 -0.218 RESID 44 (H): CB 32.747 32.747 29.167 3.580 RESID 44 (H): H 9.747 9.747 7.886 1.861 RESID 45 (C): N 115.950 115.950 117.522 -1.572 RESID 45 (C): HA 4.000 4.000 4.108 -0.108 RESID 45 (C): C 177.957 177.957 177.167 0.790 RESID 45 (C): CA 62.923 62.923 63.116 -0.193 RESID 45 (C): CB 29.102 29.102 26.601 2.501 RESID 45 (C): H 6.845 6.845 8.307 -1.462 RESID 46 (I): N 119.362 119.362 121.364 -2.002 RESID 46 (I): HA 3.665 3.665 3.721 -0.056 RESID 46 (I): C 176.613 176.613 177.516 -0.903 RESID 46 (I): CA 60.242 60.242 64.448 -4.206 RESID 46 (I): CB 37.319 37.319 37.694 -0.375 RESID 46 (I): H 7.816 7.816 7.962 -0.146 RESID 47 (L): N 122.180 122.180 120.715 1.465 RESID 47 (L): HA 3.873 3.873 4.174 -0.301 RESID 47 (L): C 179.726 179.726 178.992 0.734 RESID 47 (L): CA 58.633 58.633 59.168 -0.535 RESID 47 (L): CB 41.123 41.123 41.931 -0.807 RESID 47 (L): H 8.266 8.266 8.632 -0.366 RESID 48 (K): N 118.251 118.251 118.715 -0.464 RESID 48 (K): HA 3.864 3.864 4.267 -0.403 RESID 48 (K): C 179.423 179.423 178.810 0.613 RESID 48 (K): CA 59.987 59.987 59.560 0.427 RESID 48 (K): CB 32.765 32.765 32.069 0.696 RESID 48 (K): H 7.147 7.147 8.609 -1.462 RESID 49 (W): N 120.745 120.745 121.299 -0.554 RESID 49 (W): HA 4.080 4.080 4.355 -0.275 RESID 49 (W): C 178.147 178.147 178.241 -0.094 RESID 49 (W): CA 60.545 60.545 60.754 -0.209 RESID 49 (W): CB 29.415 29.415 29.388 0.027 RESID 49 (W): H 7.709 7.709 8.149 -0.440 RESID 50 (L): N 117.236 117.236 116.553 0.683 RESID 50 (L): HA 3.605 3.605 3.634 -0.029 RESID 50 (L): C 179.658 179.658 176.874 2.784 RESID 50 (L): CA 57.330 57.330 55.217 2.113 RESID 50 (L): CB 41.416 41.416 41.947 -0.531 RESID 50 (L): H 8.512 8.512 7.856 0.656 RESID 51 (H): N 115.650 115.650 117.881 -2.231 RESID 51 (H): HA 4.274 4.274 4.469 -0.195 RESID 51 (H): C 175.942 175.942 175.496 0.446 RESID 51 (H): CA 57.320 57.320 57.478 -0.158 RESID 51 (H): CB 29.487 29.487 30.736 -1.249 RESID 51 (H): H 7.713 7.713 8.355 -0.642 RESID 52 (A): N 119.779 119.779 120.809 -1.030 RESID 52 (A): HA 4.023 4.023 4.417 -0.394 RESID 52 (A): C 177.834 177.834 176.615 1.219 RESID 52 (A): CA 52.865 52.865 52.404 0.461 RESID 52 (A): CB 18.951 18.951 20.341 -1.390 RESID 52 (A): H 7.191 7.191 7.820 -0.629 RESID 53 (Q): N 117.047 117.047 118.919 -1.872 RESID 53 (Q): HA 3.933 3.933 4.084 -0.151 RESID 53 (Q): C 175.998 175.998 176.303 -0.305 RESID 53 (Q): CA 55.482 55.482 55.990 -0.508 RESID 53 (Q): CB 28.887 28.887 28.413 0.474 RESID 53 (Q): H 7.317 7.317 7.940 -0.623 RESID 54 (Q): N 118.463 118.463 122.010 -3.547 RESID 54 (Q): HA 3.989 3.989 4.186 -0.197 RESID 54 (Q): C 176.300 176.300 176.101 0.199 RESID 54 (Q): CA 57.314 57.314 55.892 1.422 RESID 54 (Q): CB 28.823 28.823 28.531 0.292 RESID 54 (Q): H 7.949 7.949 8.595 -0.646 RESID 55 (V): N 116.755 116.755 118.828 -2.073 RESID 55 (V): HA 3.884 3.884 3.993 -0.109 RESID 55 (V): C 175.774 175.774 176.731 -0.957 RESID 55 (V): CA 63.210 63.210 60.902 2.308 RESID 55 (V): CB 32.870 32.870 31.731 1.139 RESID 55 (V): H 7.801 7.801 7.525 0.276 RESID 56 (Q): N 120.192 120.192 119.247 0.945 RESID 56 (Q): HA 4.117 4.117 4.167 -0.050 RESID 56 (Q): C 175.236 175.236 176.368 -1.132 RESID 56 (Q): CA 55.697 55.697 56.479 -0.782 RESID 56 (Q): CB 29.319 29.319 29.241 0.078 RESID 56 (Q): H 8.018 8.018 8.333 -0.315 RESID 57 (Q): N 121.276 121.276 116.885 4.391 RESID 57 (Q): HA 4.204 4.204 4.074 0.130 RESID 57 (Q): C 175.819 175.819 175.819 0.000 RESID 57 (Q): CA 55.617 55.617 56.572 -0.955 RESID 57 (Q): CB 29.094 29.094 28.960 0.134 RESID 57 (Q): H 8.471 8.471 8.617 -0.146 RESID 58 (H): N 120.001 120.001 119.189 0.812 RESID 58 (H): HA 5.174 5.174 4.361 0.813 RESID 58 (H): C 173.636 173.636 176.071 -2.435 RESID 58 (H): CA 54.353 54.353 57.309 -2.956 RESID 58 (H): CB 33.057 33.057 29.442 3.615 RESID 58 (H): H 8.366 8.366 7.893 0.473 RESID 59 (C): N 121.924 121.924 122.844 -0.920 RESID 59 (C): HA 4.442 4.442 4.060 0.382 RESID 59 (C): C 176.334 176.334 174.788 1.546 RESID 59 (C): CA 56.772 56.772 61.057 -4.285 RESID 59 (C): CB 32.642 32.642 28.525 4.117 RESID 59 (C): H 9.035 9.035 8.232 0.803 RESID 60 (P): HA 3.813 3.813 4.367 -0.554 RESID 60 (P): CA 64.661 64.661 64.595 0.066 RESID 60 (P): CB 30.659 30.659 31.172 -0.513 RESID 61 (M): N 117.676 117.676 115.730 1.946 RESID 61 (M): HA 4.317 4.317 4.437 -0.120 RESID 61 (M): C 177.117 177.117 175.657 1.460 RESID 61 (M): CA 56.408 56.408 56.204 0.204 RESID 61 (M): CB 32.551 32.551 33.740 -1.189 RESID 61 (M): H 9.135 9.135 7.548 1.587 RESID 62 (C): N 117.214 117.214 119.303 -2.089 RESID 62 (C): HA 4.874 4.874 4.466 0.408 RESID 62 (C): C 175.740 175.740 175.546 0.194 RESID 62 (C): CA 58.273 58.273 58.561 -0.288 RESID 62 (C): CB 32.776 32.776 28.874 3.902 RESID 62 (C): H 8.011 8.011 8.074 -0.063 RESID 63 (R): N 116.555 116.555 119.211 -2.656 RESID 63 (R): HA 3.925 3.925 4.211 -0.286 RESID 63 (R): C 175.326 175.326 175.984 -0.658 RESID 63 (R): CA 58.073 58.073 56.624 1.449 RESID 63 (R): CB 27.136 27.136 30.152 -3.016 RESID 63 (R): H 8.086 8.086 8.259 -0.173 RESID 64 (Q): N 118.932 118.932 118.781 0.151 RESID 64 (Q): HA 4.259 4.259 4.462 -0.203 RESID 64 (Q): C 176.054 176.054 176.098 -0.044 RESID 64 (Q): CA 56.316 56.316 54.647 1.669 RESID 64 (Q): CB 30.083 30.083 28.735 1.348 RESID 64 (Q): H 8.003 8.003 7.806 0.197 RESID 65 (E): N 122.038 122.038 123.934 -1.896 RESID 65 (E): HA 4.003 4.003 4.262 -0.259 RESID 65 (E): C 176.781 176.781 176.886 -0.105 RESID 65 (E): CA 57.682 57.682 56.542 1.140 RESID 65 (E): CB 29.900 29.900 30.089 -0.189 RESID 65 (E): H 8.657 8.657 8.776 -0.119 RESID 66 (W): N 125.730 125.730 128.281 -2.551 RESID 66 (W): HA 4.404 4.404 4.305 0.099 RESID 66 (W): C 175.460 175.460 175.244 0.216 RESID 66 (W): CA 57.625 57.625 57.825 -0.200 RESID 66 (W): CB 29.358 29.358 29.861 -0.503 RESID 66 (W): H 8.499 8.499 8.476 0.023 RESID 67 (K): N 127.396 127.396 127.159 0.237 RESID 67 (K): HA 4.018 4.018 4.142 -0.124 RESID 67 (K): C 175.180 175.180 174.962 0.218 RESID 67 (K): CA 54.514 54.514 53.875 0.639 RESID 67 (K): CB 36.231 36.231 34.592 1.639 RESID 67 (K): H 6.930 6.930 8.698 -1.768 RESID 68 (F): N 121.511 121.511 126.710 -5.199 RESID 68 (F): HA 4.108 4.108 3.947 0.161 RESID 68 (F): C 176.613 176.613 175.337 1.276 RESID 68 (F): CA 59.961 59.961 57.867 2.094 RESID 68 (F): CB 39.262 39.262 37.592 1.670 RESID 68 (F): H 8.430 8.430 8.571 -0.141 RESID 69 (K): N 124.210 124.210 122.060 2.150 RESID 69 (K): HA 3.995 3.995 4.097 -0.102 RESID 69 (K): C 175.651 175.651 176.610 -0.959 RESID 69 (K): CA 57.320 57.320 57.013 0.307 RESID 69 (K): CB 33.361 33.361 33.565 -0.203 RESID 69 (K): H 8.738 8.738 7.995 0.743 N HA C CA CB H RESID 3 (V): -2.119 -0.274 1.801 -0.399 -1.471 -0.069 RESID 4 (A): -0.043 -0.354 2.687 0.595 -2.208 -0.446 RESID 5 (N): -0.327 -0.139 -0.336 -0.344 -0.191 -0.221 RESID 6 (D): 4.140 0.192 0.091 -1.178 1.502 -0.458 RESID 7 (E): 4.784 0.149 0.465 -0.792 0.580 -0.072 RESID 8 (N): 1.115 -0.304 -2.197 0.169 1.437 -0.016 RESID 9 (C): 1.378 0.091 1.856 -1.384 2.450 -0.019 RESID 10 (G): 6.903 ----- -1.106 1.201 ----- 1.402 RESID 11 (I): -1.472 -0.260 0.072 -0.132 0.594 0.878 RESID 12 (C): 0.785 -0.021 2.118 1.619 2.439 -0.141 RESID 13 (R): -1.423 -0.267 0.358 0.961 -0.066 -0.244 RESID 14 (M): 0.999 -0.038 1.178 -0.433 -1.440 1.057 RESID 15 (A): -3.059 0.097 1.947 0.956 0.117 -0.386 RESID 16 (F): -2.059 -0.047 0.079 -0.204 0.009 -0.163 RESID 17 (N): -3.584 -0.271 0.335 -0.389 -1.457 -0.263 RESID 18 (G): 0.924 ----- 1.198 0.415 ----- -0.618 RESID 19 (C): -0.886 -0.172 -0.769 1.457 0.756 -0.049 RESID 20 (C): -0.187 -0.025 -1.128 -1.399 1.494 0.137 RESID 21 (P): ----- -0.263 ----- 0.542 0.730 ----- RESID 22 (D): -0.458 -0.163 0.529 0.823 2.479 -0.171 RESID 23 (C): 2.832 -0.220 1.609 4.699 4.424 0.110 RESID 24 (K): -9.353 -0.033 1.989 0.249 2.903 -0.056 RESID 25 (V): -5.045 -0.043 -0.227 1.096 -0.354 -0.166 RESID 26 (P): ----- -0.052 ----- -0.477 -0.061 ----- RESID 27 (G): 0.409 ----- 2.362 0.635 ----- 0.782 RESID 28 (D): 5.486 -0.487 1.041 2.332 -0.839 -0.147 RESID 29 (D): -4.578 -0.047 -0.398 0.424 1.796 -0.016 RESID 30 (C): 1.736 -0.314 -0.950 0.229 0.447 -0.377 RESID 31 (P): ----- 0.074 ----- 0.011 1.527 ----- RESID 32 (L): 2.104 0.251 1.357 0.188 -0.270 0.653 RESID 33 (V): -2.159 0.160 -2.720 0.022 0.631 0.505 RESID 34 (W): -3.725 0.154 1.134 1.351 0.249 0.076 RESID 35 (G): 0.553 ----- 3.611 -0.028 ----- 0.386 RESID 36 (Q): 4.563 -0.278 0.362 0.200 -0.909 -0.262 RESID 37 (C): 2.368 -0.617 -0.657 2.721 0.192 -0.023 RESID 38 (S): -0.619 -0.224 -0.954 2.514 ----- -0.779 RESID 39 (H): 2.751 0.001 -1.739 4.245 1.625 -0.115 RESID 40 (C): -2.187 0.180 -0.489 -0.165 1.215 -0.673 RESID 41 (F): 0.030 0.528 1.887 0.144 2.107 0.023 RESID 42 (H): -4.916 0.297 1.388 2.322 -0.064 -0.544 RESID 43 (M): 2.720 -0.041 0.455 -1.299 0.341 1.342 RESID 44 (H): -0.703 0.083 0.707 -0.218 3.580 1.861 RESID 45 (C): -1.572 -0.108 0.790 -0.193 2.501 -1.462 RESID 46 (I): -2.002 -0.056 -0.903 -4.206 -0.375 -0.146 RESID 47 (L): 1.465 -0.301 0.734 -0.535 -0.807 -0.366 RESID 48 (K): -0.464 -0.403 0.613 0.427 0.696 -1.462 RESID 49 (W): -0.554 -0.275 -0.094 -0.209 0.027 -0.440 RESID 50 (L): 0.683 -0.029 2.784 2.113 -0.531 0.656 RESID 51 (H): -2.231 -0.195 0.446 -0.158 -1.249 -0.642 RESID 52 (A): -1.030 -0.394 1.219 0.461 -1.390 -0.629 RESID 53 (Q): -1.872 -0.151 -0.305 -0.508 0.474 -0.623 RESID 54 (Q): -3.547 -0.197 0.199 1.422 0.292 -0.646 RESID 55 (V): -2.073 -0.109 -0.957 2.308 1.139 0.276 RESID 56 (Q): 0.945 -0.050 -1.132 -0.782 0.078 -0.315 RESID 57 (Q): 4.391 0.130 0.000 -0.955 0.134 -0.146 RESID 58 (H): 0.812 0.813 -2.435 -2.956 3.615 0.473 RESID 59 (C): -0.920 0.382 1.546 -4.285 4.117 0.803 RESID 60 (P): ----- -0.554 ----- 0.066 -0.513 ----- RESID 61 (M): 1.946 -0.120 1.460 0.204 -1.189 1.587 RESID 62 (C): -2.089 0.408 0.194 -0.288 3.902 -0.063 RESID 63 (R): -2.656 -0.286 -0.658 1.449 -3.016 -0.173 RESID 64 (Q): 0.151 -0.203 -0.044 1.669 1.348 0.197 RESID 65 (E): -1.896 -0.259 -0.105 1.140 -0.189 -0.119 RESID 66 (W): -2.551 0.099 0.216 -0.200 -0.503 0.023 RESID 67 (K): 0.237 -0.124 0.218 0.639 1.639 -1.768 RESID 68 (F): -5.199 0.161 1.276 2.094 1.670 -0.141 RESID 69 (K): 2.150 -0.102 -0.959 0.307 -0.203 0.743 DATA CS_STAT_INFO N RMS: 2.856 ppm Count: 63 Average Difference: 0.321 +/- 2.861 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 72 Average Difference: 0.127 +/- 0.340 ppm DATA CS_STAT_INFO C RMS: 1.323 ppm Count: 63 Average Difference: -0.366 +/- 1.282 ppm DATA CS_STAT_INFO CA RMS: 1.519 ppm Count: 68 Average Difference: -0.327 +/- 1.495 ppm DATA CS_STAT_INFO CB RMS: 1.651 ppm Count: 63 Average Difference: -0.604 +/- 1.549 ppm DATA CS_STAT_INFO HN RMS: 0.660 ppm Count: 63 Average Difference: 0.026 +/- 0.665 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.417 4.417 4.175 0.242 RESID 2 (S): CA 58.322 58.322 58.554 -0.232 RESID 2 (S): CB 64.169 64.169 63.085 1.084 RESID 3 (V): N 121.214 121.214 120.203 1.011 RESID 3 (V): HA 4.046 4.046 4.302 -0.256 RESID 3 (V): C 175.879 175.879 174.684 1.195 RESID 3 (V): CA 62.138 62.138 61.531 0.607 RESID 3 (V): CB 32.958 32.958 33.202 -0.244 RESID 3 (V): H 8.170 8.170 7.533 0.637 RESID 4 (A): N 127.312 127.312 129.020 -1.708 RESID 4 (A): HA 4.197 4.197 4.632 -0.435 RESID 4 (A): C 177.497 177.497 176.337 1.160 RESID 4 (A): CA 52.439 52.439 51.153 1.286 RESID 4 (A): CB 19.424 19.424 20.371 -0.947 RESID 4 (A): H 8.294 8.294 8.311 -0.017 RESID 5 (N): N 117.674 117.674 122.961 -5.287 RESID 5 (N): HA 4.565 4.565 4.785 -0.220 RESID 5 (N): C 175.048 175.048 174.914 0.134 RESID 5 (N): CA 53.725 53.725 53.112 0.613 RESID 5 (N): CB 39.197 39.197 39.362 -0.166 RESID 5 (N): H 8.252 8.252 8.689 -0.437 RESID 6 (D): N 119.896 119.896 122.437 -2.541 RESID 6 (D): HA 4.520 4.520 4.670 -0.150 RESID 6 (D): C 176.269 176.269 175.941 0.328 RESID 6 (D): CA 54.497 54.497 54.176 0.321 RESID 6 (D): CB 41.104 41.104 41.293 -0.189 RESID 6 (D): H 8.215 8.215 8.668 -0.453 RESID 7 (E): N 119.101 119.101 119.998 -0.897 RESID 7 (E): HA 4.243 4.243 4.380 -0.137 RESID 7 (E): C 175.006 175.006 174.578 0.428 RESID 7 (E): CA 56.689 56.689 56.132 0.557 RESID 7 (E): CB 30.379 30.379 29.114 1.265 RESID 7 (E): H 8.065 8.065 8.208 -0.143 RESID 8 (N): N 116.852 116.852 115.530 1.322 RESID 8 (N): HA 4.158 4.158 4.228 -0.070 RESID 8 (N): C 172.706 172.706 174.440 -1.734 RESID 8 (N): CA 51.165 51.165 51.506 -0.341 RESID 8 (N): CB 40.702 40.702 40.842 -0.140 RESID 8 (N): H 7.505 7.505 7.489 0.016 RESID 9 (C): N 122.855 122.855 120.629 2.226 RESID 9 (C): HA 3.794 3.794 3.623 0.171 RESID 9 (C): C 178.370 178.370 176.468 1.902 RESID 9 (C): CA 59.552 59.552 60.425 -0.873 RESID 9 (C): CB 31.526 31.526 28.946 2.580 RESID 9 (C): H 7.614 7.614 7.639 -0.025 RESID 10 (G): N 117.295 117.295 111.435 5.860 RESID 10 (G): C 174.111 174.111 174.623 -0.512 RESID 10 (G): CA 46.967 46.967 45.731 1.236 RESID 10 (G): H 9.235 9.235 8.075 1.160 RESID 11 (I): N 119.811 119.811 121.441 -1.630 RESID 11 (I): HA 3.809 3.809 4.280 -0.471 RESID 11 (I): C 176.121 176.121 176.725 -0.604 RESID 11 (I): CA 64.041 64.041 63.065 0.976 RESID 11 (I): CB 39.411 39.411 39.000 0.411 RESID 11 (I): H 8.285 8.285 7.769 0.516 RESID 12 (C): N 116.728 116.728 117.067 -0.339 RESID 12 (C): HA 4.576 4.576 4.708 -0.132 RESID 12 (C): C 175.975 175.975 173.975 2.000 RESID 12 (C): CA 59.225 59.225 57.409 1.816 RESID 12 (C): CB 32.246 32.246 28.862 3.384 RESID 12 (C): H 7.607 7.607 7.832 -0.225 RESID 13 (R): N 116.073 116.073 117.981 -1.908 RESID 13 (R): HA 3.742 3.742 4.049 -0.307 RESID 13 (R): C 174.979 174.979 174.756 0.223 RESID 13 (R): CA 57.636 57.636 56.768 0.868 RESID 13 (R): CB 26.326 26.326 26.883 -0.557 RESID 13 (R): H 7.987 7.987 8.290 -0.303 RESID 14 (M): N 119.313 119.313 118.590 0.723 RESID 14 (M): HA 4.547 4.547 4.539 0.008 RESID 14 (M): C 176.143 176.143 175.356 0.787 RESID 14 (M): CA 54.208 54.208 54.005 0.203 RESID 14 (M): CB 33.951 33.951 34.370 -0.419 RESID 14 (M): H 8.624 8.624 7.532 1.092 RESID 15 (A): N 122.683 122.683 129.351 -6.668 RESID 15 (A): HA 4.272 4.272 4.120 0.152 RESID 15 (A): C 180.117 180.117 178.255 1.862 RESID 15 (A): CA 52.346 52.346 51.845 0.501 RESID 15 (A): CB 19.487 19.487 19.154 0.334 RESID 15 (A): H 7.965 7.965 8.383 -0.418 RESID 16 (F): N 119.313 119.313 122.069 -2.756 RESID 16 (F): HA 4.041 4.041 4.210 -0.169 RESID 16 (F): C 176.423 176.423 176.716 -0.293 RESID 16 (F): CA 59.130 59.130 59.336 -0.206 RESID 16 (F): CB 38.390 38.390 38.544 -0.154 RESID 16 (F): H 8.095 8.095 8.179 -0.084 RESID 17 (N): N 112.313 112.313 116.673 -4.360 RESID 17 (N): HA 4.636 4.636 4.802 -0.166 RESID 17 (N): C 175.337 175.337 175.118 0.219 RESID 17 (N): CA 52.961 52.961 53.397 -0.436 RESID 17 (N): CB 37.174 37.174 38.935 -1.761 RESID 17 (N): H 7.823 7.823 8.100 -0.277 RESID 18 (G): N 107.742 107.742 108.443 -0.701 RESID 18 (G): C 173.759 173.759 172.591 1.168 RESID 18 (G): CA 44.464 44.464 44.791 -0.327 RESID 18 (G): H 7.579 7.579 8.229 -0.650 RESID 19 (C): N 117.050 117.050 116.614 0.436 RESID 19 (C): HA 4.571 4.571 4.921 -0.350 RESID 19 (C): C 174.039 174.039 174.171 -0.132 RESID 19 (C): CA 58.433 58.433 56.379 2.054 RESID 19 (C): CB 30.681 30.681 30.535 0.146 RESID 19 (C): H 8.198 8.198 8.105 0.093 RESID 20 (C): N 123.923 123.923 121.626 2.297 RESID 20 (C): HA 4.011 4.011 4.421 -0.410 RESID 20 (C): C 173.736 173.736 174.775 -1.039 RESID 20 (C): CA 57.999 57.999 58.183 -0.184 RESID 20 (C): CB 28.205 28.205 27.078 1.127 RESID 20 (C): H 8.466 8.466 8.653 -0.187 RESID 21 (P): HA 4.029 4.029 4.223 -0.194 RESID 21 (P): CA 65.426 65.426 64.148 1.278 RESID 21 (P): CB 32.801 32.801 32.346 0.455 RESID 22 (D): N 117.053 117.053 119.056 -2.003 RESID 22 (D): HA 4.505 4.505 4.373 0.132 RESID 22 (D): C 176.501 176.501 176.075 0.426 RESID 22 (D): CA 55.017 55.017 55.663 -0.646 RESID 22 (D): CB 42.522 42.522 40.258 2.264 RESID 22 (D): H 8.395 8.395 8.416 -0.021 RESID 23 (C): N 123.353 123.353 117.281 6.072 RESID 23 (C): HA 4.293 4.293 4.238 0.055 RESID 23 (C): C 175.214 175.214 175.317 -0.103 RESID 23 (C): CA 61.633 61.633 58.751 2.882 RESID 23 (C): CB 31.542 31.542 29.161 2.381 RESID 23 (C): H 7.246 7.246 7.916 -0.670 RESID 24 (K): N 117.539 117.539 126.373 -8.834 RESID 24 (K): HA 4.230 4.230 4.120 0.110 RESID 24 (K): C 177.106 177.106 176.280 0.826 RESID 24 (K): CA 56.921 56.921 56.051 0.870 RESID 24 (K): CB 34.615 34.615 31.854 2.761 RESID 24 (K): H 8.173 8.173 8.315 -0.142 RESID 25 (V): N 120.661 120.661 122.618 -1.957 RESID 25 (V): HA 4.429 4.429 3.793 0.636 RESID 25 (V): C 174.027 174.027 174.741 -0.714 RESID 25 (V): CA 59.934 59.934 62.518 -2.584 RESID 25 (V): CB 33.507 33.507 31.499 2.008 RESID 25 (V): H 7.787 7.787 7.496 0.291 RESID 26 (P): HA 4.336 4.336 4.461 -0.125 RESID 26 (P): CA 63.279 63.279 63.640 -0.361 RESID 26 (P): CB 32.077 32.077 32.320 -0.243 RESID 27 (G): N 109.926 109.926 108.127 1.799 RESID 27 (G): C 175.169 175.169 173.196 1.973 RESID 27 (G): CA 45.042 45.042 45.637 -0.595 RESID 27 (G): H 8.569 8.569 7.918 0.651 RESID 28 (D): N 122.592 122.592 117.542 5.050 RESID 28 (D): HA 4.231 4.231 4.740 -0.509 RESID 28 (D): C 176.602 176.602 176.032 0.570 RESID 28 (D): CA 56.402 56.402 54.245 2.157 RESID 28 (D): CB 40.912 40.912 41.691 -0.779 RESID 28 (D): H 8.214 8.214 8.184 0.030 RESID 29 (D): N 117.500 117.500 120.868 -3.368 RESID 29 (D): HA 4.447 4.447 4.815 -0.368 RESID 29 (D): C 175.505 175.505 175.455 0.050 RESID 29 (D): CA 55.266 55.266 53.711 1.555 RESID 29 (D): CB 41.225 41.225 40.157 1.068 RESID 29 (D): H 8.271 8.271 8.561 -0.290 RESID 30 (C): N 124.470 124.470 123.486 0.984 RESID 30 (C): HA 4.390 4.390 5.005 -0.615 RESID 30 (C): C 171.755 171.755 173.044 -1.289 RESID 30 (C): CA 57.676 57.676 55.891 1.785 RESID 30 (C): CB 29.154 29.154 29.335 -0.181 RESID 30 (C): H 7.912 7.912 8.351 -0.439 RESID 31 (P): HA 4.687 4.687 4.573 0.114 RESID 31 (P): CA 62.875 62.875 62.786 0.089 RESID 31 (P): CB 33.984 33.984 32.292 1.692 RESID 32 (L): N 120.023 120.023 115.828 4.195 RESID 32 (L): HA 4.716 4.716 4.658 0.058 RESID 32 (L): C 176.300 176.300 175.179 1.121 RESID 32 (L): CA 53.921 53.921 53.338 0.583 RESID 32 (L): CB 43.336 43.336 43.685 -0.350 RESID 32 (L): H 8.580 8.580 7.902 0.678 RESID 33 (V): N 116.217 116.217 118.559 -2.342 RESID 33 (V): HA 4.663 4.663 4.649 0.014 RESID 33 (V): C 171.374 171.374 174.153 -2.779 RESID 33 (V): CA 60.449 60.449 59.797 0.652 RESID 33 (V): CB 36.448 36.448 35.016 1.432 RESID 33 (V): H 8.594 8.594 8.229 0.365 RESID 34 (W): N 122.711 122.711 124.859 -2.148 RESID 34 (W): HA 5.339 5.339 5.131 0.208 RESID 34 (W): C 176.770 176.770 175.666 1.104 RESID 34 (W): CA 57.267 57.267 56.053 1.214 RESID 34 (W): CB 33.780 33.780 33.672 0.107 RESID 34 (W): H 8.756 8.756 8.773 -0.017 RESID 35 (G): N 107.569 107.569 107.956 -0.387 RESID 35 (G): C 177.397 177.397 173.920 3.477 RESID 35 (G): CA 44.070 44.070 44.175 -0.105 RESID 35 (G): H 8.857 8.857 8.472 0.385 RESID 36 (Q): N 122.723 122.723 118.991 3.732 RESID 36 (Q): HA 3.746 3.746 4.056 -0.310 RESID 36 (Q): C 176.445 176.445 176.117 0.328 RESID 36 (Q): CA 58.429 58.429 58.110 0.319 RESID 36 (Q): CB 27.631 27.631 28.361 -0.730 RESID 36 (Q): H 8.338 8.338 8.492 -0.154 RESID 37 (C): N 115.763 115.763 114.817 0.946 RESID 37 (C): HA 4.284 4.284 4.873 -0.589 RESID 37 (C): C 175.281 175.281 175.662 -0.381 RESID 37 (C): CA 58.395 58.395 56.328 2.067 RESID 37 (C): CB 31.143 31.143 30.970 0.173 RESID 37 (C): H 7.622 7.622 7.715 -0.093 RESID 38 (S): N 114.540 114.540 115.387 -0.847 RESID 38 (S): HA 4.004 4.004 4.293 -0.289 RESID 38 (S): C 173.389 173.389 174.287 -0.898 RESID 38 (S): CA 62.285 62.285 60.452 1.833 RESID 38 (S): H 7.716 7.716 8.552 -0.836 RESID 39 (H): N 121.947 121.947 118.520 3.427 RESID 39 (H): HA 4.444 4.444 4.375 0.069 RESID 39 (H): C 172.326 172.326 173.773 -1.447 RESID 39 (H): CA 61.320 61.320 56.703 4.617 RESID 39 (H): CB 31.523 31.523 29.789 1.734 RESID 39 (H): H 7.829 7.829 8.240 -0.411 RESID 40 (C): N 121.859 121.859 123.381 -1.522 RESID 40 (C): HA 4.609 4.609 4.509 0.100 RESID 40 (C): C 171.900 171.900 172.617 -0.717 RESID 40 (C): CA 55.791 55.791 55.636 0.155 RESID 40 (C): CB 28.964 28.964 29.023 -0.059 RESID 40 (C): H 8.049 8.049 8.383 -0.334 RESID 41 (F): N 120.690 120.690 121.639 -0.949 RESID 41 (F): HA 5.177 5.177 4.513 0.664 RESID 41 (F): C 176.613 176.613 174.600 2.013 RESID 41 (F): CA 56.033 56.033 56.213 -0.180 RESID 41 (F): CB 45.760 45.760 43.781 1.979 RESID 41 (F): H 8.368 8.368 8.430 -0.062 RESID 42 (H): N 117.057 117.057 122.636 -5.579 RESID 42 (H): HA 4.669 4.669 4.330 0.339 RESID 42 (H): C 177.464 177.464 176.532 0.932 RESID 42 (H): CA 60.425 60.425 57.467 2.958 RESID 42 (H): CB 29.740 29.740 29.277 0.463 RESID 42 (H): H 8.384 8.384 8.463 -0.079 RESID 43 (M): N 128.543 128.543 126.194 2.349 RESID 43 (M): HA 3.965 3.965 4.013 -0.048 RESID 43 (M): C 177.845 177.845 177.378 0.467 RESID 43 (M): CA 59.209 59.209 60.545 -1.336 RESID 43 (M): CB 33.009 33.009 32.714 0.295 RESID 43 (M): H 9.439 9.439 8.480 0.959 RESID 44 (H): N 116.500 116.500 116.830 -0.330 RESID 44 (H): HA 4.256 4.256 4.302 -0.046 RESID 44 (H): C 178.405 178.405 177.897 0.508 RESID 44 (H): CA 58.793 58.793 59.101 -0.308 RESID 44 (H): CB 32.747 32.747 29.160 3.587 RESID 44 (H): H 9.747 9.747 8.029 1.718 RESID 45 (C): N 115.950 115.950 117.582 -1.632 RESID 45 (C): HA 4.000 4.000 4.150 -0.150 RESID 45 (C): C 177.957 177.957 176.773 1.184 RESID 45 (C): CA 62.923 62.923 63.959 -1.036 RESID 45 (C): CB 29.102 29.102 26.898 2.204 RESID 45 (C): H 6.845 6.845 8.192 -1.347 RESID 46 (I): N 119.362 119.362 121.658 -2.296 RESID 46 (I): HA 3.665 3.665 3.730 -0.065 RESID 46 (I): C 176.613 176.613 177.531 -0.918 RESID 46 (I): CA 60.242 60.242 64.375 -4.133 RESID 46 (I): CB 37.319 37.319 37.682 -0.363 RESID 46 (I): H 7.816 7.816 8.106 -0.290 RESID 47 (L): N 122.180 122.180 120.487 1.693 RESID 47 (L): HA 3.873 3.873 4.157 -0.284 RESID 47 (L): C 179.726 179.726 178.981 0.745 RESID 47 (L): CA 58.633 58.633 59.103 -0.470 RESID 47 (L): CB 41.123 41.123 41.955 -0.832 RESID 47 (L): H 8.266 8.266 8.614 -0.348 RESID 48 (K): N 118.251 118.251 118.556 -0.305 RESID 48 (K): HA 3.864 3.864 4.224 -0.360 RESID 48 (K): C 179.423 179.423 178.622 0.801 RESID 48 (K): CA 59.987 59.987 59.867 0.120 RESID 48 (K): CB 32.765 32.765 32.009 0.756 RESID 48 (K): H 7.147 7.147 8.373 -1.226 RESID 49 (W): N 120.745 120.745 120.688 0.057 RESID 49 (W): HA 4.080 4.080 4.380 -0.300 RESID 49 (W): C 178.147 178.147 177.774 0.373 RESID 49 (W): CA 60.545 60.545 60.385 0.160 RESID 49 (W): CB 29.415 29.415 29.186 0.229 RESID 49 (W): H 7.709 7.709 7.559 0.150 RESID 50 (L): N 117.236 117.236 117.343 -0.107 RESID 50 (L): HA 3.605 3.605 3.568 0.037 RESID 50 (L): C 179.658 179.658 177.030 2.628 RESID 50 (L): CA 57.330 57.330 55.056 2.273 RESID 50 (L): CB 41.416 41.416 42.066 -0.651 RESID 50 (L): H 8.512 8.512 7.873 0.639 RESID 51 (H): N 115.650 115.650 118.078 -2.428 RESID 51 (H): HA 4.274 4.274 4.533 -0.259 RESID 51 (H): C 175.942 175.942 176.247 -0.305 RESID 51 (H): CA 57.320 57.320 57.175 0.145 RESID 51 (H): CB 29.487 29.487 30.252 -0.765 RESID 51 (H): H 7.713 7.713 8.417 -0.704 RESID 52 (A): N 119.779 119.779 122.551 -2.772 RESID 52 (A): HA 4.023 4.023 4.074 -0.051 RESID 52 (A): C 177.834 177.834 177.536 0.298 RESID 52 (A): CA 52.865 52.865 53.723 -0.858 RESID 52 (A): CB 18.951 18.951 19.265 -0.314 RESID 52 (A): H 7.191 7.191 8.014 -0.823 RESID 53 (Q): N 117.047 117.047 114.400 2.647 RESID 53 (Q): HA 3.933 3.933 4.632 -0.699 RESID 53 (Q): C 175.998 175.998 174.781 1.217 RESID 53 (Q): CA 55.482 55.482 54.336 1.146 RESID 53 (Q): CB 28.887 28.887 30.493 -1.606 RESID 53 (Q): H 7.317 7.317 7.973 -0.656 RESID 54 (Q): N 118.463 118.463 118.640 -0.177 RESID 54 (Q): HA 3.989 3.989 4.267 -0.278 RESID 54 (Q): C 176.300 176.300 176.721 -0.421 RESID 54 (Q): CA 57.314 57.314 55.740 1.574 RESID 54 (Q): CB 28.823 28.823 28.754 0.069 RESID 54 (Q): H 7.949 7.949 8.519 -0.570 RESID 55 (V): N 116.755 116.755 116.008 0.747 RESID 55 (V): HA 3.884 3.884 3.897 -0.013 RESID 55 (V): C 175.774 175.774 175.483 0.291 RESID 55 (V): CA 63.210 63.210 61.538 1.672 RESID 55 (V): CB 32.870 32.870 32.216 0.654 RESID 55 (V): H 7.801 7.801 7.287 0.514 RESID 56 (Q): N 120.192 120.192 121.129 -0.937 RESID 56 (Q): HA 4.117 4.117 4.251 -0.134 RESID 56 (Q): C 175.236 175.236 176.295 -1.059 RESID 56 (Q): CA 55.697 55.697 56.783 -1.086 RESID 56 (Q): CB 29.319 29.319 28.638 0.681 RESID 56 (Q): H 8.018 8.018 8.445 -0.427 RESID 57 (Q): N 121.276 121.276 119.650 1.626 RESID 57 (Q): HA 4.204 4.204 3.889 0.315 RESID 57 (Q): C 175.819 175.819 176.061 -0.242 RESID 57 (Q): CA 55.617 55.617 56.713 -1.096 RESID 57 (Q): CB 29.094 29.094 28.445 0.649 RESID 57 (Q): H 8.471 8.471 8.372 0.099 RESID 58 (H): N 120.001 120.001 118.299 1.702 RESID 58 (H): HA 5.174 5.174 4.349 0.825 RESID 58 (H): C 173.636 173.636 176.215 -2.579 RESID 58 (H): CA 54.353 54.353 56.753 -2.400 RESID 58 (H): CB 33.057 33.057 28.981 4.076 RESID 58 (H): H 8.366 8.366 7.973 0.393 RESID 59 (C): N 121.924 121.924 122.764 -0.840 RESID 59 (C): HA 4.442 4.442 3.928 0.514 RESID 59 (C): C 176.334 176.334 174.829 1.505 RESID 59 (C): CA 56.772 56.772 60.721 -3.949 RESID 59 (C): CB 32.642 32.642 27.684 4.958 RESID 59 (C): H 9.035 9.035 8.234 0.801 RESID 60 (P): HA 3.813 3.813 4.215 -0.402 RESID 60 (P): CA 64.661 64.661 64.684 -0.023 RESID 60 (P): CB 30.659 30.659 31.289 -0.630 RESID 61 (M): N 117.676 117.676 117.115 0.561 RESID 61 (M): HA 4.317 4.317 4.330 -0.013 RESID 61 (M): C 177.117 177.117 175.906 1.211 RESID 61 (M): CA 56.408 56.408 56.617 -0.209 RESID 61 (M): CB 32.551 32.551 33.160 -0.609 RESID 61 (M): H 9.135 9.135 7.408 1.727 RESID 62 (C): N 117.214 117.214 118.897 -1.683 RESID 62 (C): HA 4.874 4.874 4.433 0.441 RESID 62 (C): C 175.740 175.740 175.117 0.623 RESID 62 (C): CA 58.273 58.273 59.026 -0.753 RESID 62 (C): CB 32.776 32.776 27.901 4.875 RESID 62 (C): H 8.011 8.011 7.718 0.293 RESID 63 (R): N 116.555 116.555 118.014 -1.459 RESID 63 (R): HA 3.925 3.925 4.361 -0.436 RESID 63 (R): C 175.326 175.326 175.151 0.175 RESID 63 (R): CA 58.073 58.073 55.642 2.431 RESID 63 (R): CB 27.136 27.136 30.717 -3.581 RESID 63 (R): H 8.086 8.086 8.253 -0.167 RESID 64 (Q): N 118.932 118.932 119.119 -0.187 RESID 64 (Q): HA 4.259 4.259 4.602 -0.343 RESID 64 (Q): C 176.054 176.054 175.602 0.452 RESID 64 (Q): CA 56.316 56.316 54.692 1.624 RESID 64 (Q): CB 30.083 30.083 30.593 -0.510 RESID 64 (Q): H 8.003 8.003 7.806 0.197 RESID 65 (E): N 122.038 122.038 122.757 -0.719 RESID 65 (E): HA 4.003 4.003 4.089 -0.086 RESID 65 (E): C 176.781 176.781 176.292 0.489 RESID 65 (E): CA 57.682 57.682 56.768 0.914 RESID 65 (E): CB 29.900 29.900 29.546 0.354 RESID 65 (E): H 8.657 8.657 8.717 -0.060 RESID 66 (W): N 125.730 125.730 128.157 -2.427 RESID 66 (W): HA 4.404 4.404 4.260 0.144 RESID 66 (W): C 175.460 175.460 175.156 0.304 RESID 66 (W): CA 57.625 57.625 57.523 0.102 RESID 66 (W): CB 29.358 29.358 29.896 -0.538 RESID 66 (W): H 8.499 8.499 8.125 0.374 RESID 67 (K): N 127.396 127.396 127.026 0.370 RESID 67 (K): HA 4.018 4.018 4.071 -0.053 RESID 67 (K): C 175.180 175.180 175.201 -0.021 RESID 67 (K): CA 54.514 54.514 53.821 0.693 RESID 67 (K): CB 36.231 36.231 34.801 1.430 RESID 67 (K): H 6.930 6.930 8.533 -1.603 RESID 68 (F): N 121.511 121.511 127.042 -5.531 RESID 68 (F): HA 4.108 4.108 3.985 0.123 RESID 68 (F): C 176.613 176.613 175.499 1.114 RESID 68 (F): CA 59.961 59.961 57.673 2.288 RESID 68 (F): CB 39.262 39.262 37.453 1.809 RESID 68 (F): H 8.430 8.430 8.502 -0.072 RESID 69 (K): N 124.210 124.210 122.285 1.925 RESID 69 (K): HA 3.995 3.995 4.098 -0.103 RESID 69 (K): C 175.651 175.651 176.543 -0.892 RESID 69 (K): CA 57.320 57.320 57.196 0.124 RESID 69 (K): CB 33.361 33.361 33.479 -0.118 RESID 69 (K): H 8.738 8.738 8.061 0.677 N HA C CA CB H RESID 3 (V): 1.011 -0.256 1.195 0.607 -0.244 0.637 RESID 4 (A): -1.708 -0.435 1.160 1.286 -0.947 -0.017 RESID 5 (N): -5.287 -0.220 0.134 0.613 -0.166 -0.437 RESID 6 (D): -2.541 -0.150 0.328 0.321 -0.189 -0.453 RESID 7 (E): -0.897 -0.137 0.428 0.557 1.265 -0.143 RESID 8 (N): 1.322 -0.070 -1.734 -0.341 -0.140 0.016 RESID 9 (C): 2.226 0.171 1.902 -0.873 2.580 -0.025 RESID 10 (G): 5.860 ----- -0.512 1.236 ----- 1.160 RESID 11 (I): -1.630 -0.471 -0.604 0.976 0.411 0.516 RESID 12 (C): -0.339 -0.132 2.000 1.816 3.384 -0.225 RESID 13 (R): -1.908 -0.307 0.223 0.868 -0.557 -0.303 RESID 14 (M): 0.723 0.008 0.787 0.203 -0.419 1.092 RESID 15 (A): -6.668 0.152 1.862 0.501 0.334 -0.418 RESID 16 (F): -2.756 -0.169 -0.293 -0.206 -0.154 -0.084 RESID 17 (N): -4.360 -0.166 0.219 -0.436 -1.761 -0.277 RESID 18 (G): -0.701 ----- 1.168 -0.327 ----- -0.650 RESID 19 (C): 0.436 -0.350 -0.132 2.054 0.146 0.093 RESID 20 (C): 2.297 -0.410 -1.039 -0.184 1.127 -0.187 RESID 21 (P): ----- -0.194 ----- 1.278 0.455 ----- RESID 22 (D): -2.003 0.132 0.426 -0.646 2.264 -0.021 RESID 23 (C): 6.072 0.055 -0.103 2.882 2.381 -0.670 RESID 24 (K): -8.834 0.110 0.826 0.870 2.761 -0.142 RESID 25 (V): -1.957 0.636 -0.714 -2.584 2.008 0.291 RESID 26 (P): ----- -0.125 ----- -0.361 -0.243 ----- RESID 27 (G): 1.799 ----- 1.973 -0.595 ----- 0.651 RESID 28 (D): 5.050 -0.509 0.570 2.157 -0.779 0.030 RESID 29 (D): -3.368 -0.368 0.050 1.555 1.068 -0.290 RESID 30 (C): 0.984 -0.615 -1.289 1.785 -0.181 -0.439 RESID 31 (P): ----- 0.114 ----- 0.089 1.692 ----- RESID 32 (L): 4.195 0.058 1.121 0.583 -0.350 0.678 RESID 33 (V): -2.342 0.014 -2.779 0.652 1.432 0.365 RESID 34 (W): -2.148 0.208 1.104 1.214 0.107 -0.017 RESID 35 (G): -0.387 ----- 3.477 -0.105 ----- 0.385 RESID 36 (Q): 3.732 -0.310 0.328 0.319 -0.730 -0.154 RESID 37 (C): 0.946 -0.589 -0.381 2.067 0.173 -0.093 RESID 38 (S): -0.847 -0.289 -0.898 1.833 ----- -0.836 RESID 39 (H): 3.427 0.069 -1.447 4.617 1.734 -0.411 RESID 40 (C): -1.522 0.100 -0.717 0.155 -0.059 -0.334 RESID 41 (F): -0.949 0.664 2.013 -0.180 1.979 -0.062 RESID 42 (H): -5.579 0.339 0.932 2.958 0.463 -0.079 RESID 43 (M): 2.349 -0.048 0.467 -1.336 0.295 0.959 RESID 44 (H): -0.330 -0.046 0.508 -0.308 3.587 1.718 RESID 45 (C): -1.632 -0.150 1.184 -1.036 2.204 -1.347 RESID 46 (I): -2.296 -0.065 -0.918 -4.133 -0.363 -0.290 RESID 47 (L): 1.693 -0.284 0.745 -0.470 -0.832 -0.348 RESID 48 (K): -0.305 -0.360 0.801 0.120 0.756 -1.226 RESID 49 (W): 0.057 -0.300 0.373 0.160 0.229 0.150 RESID 50 (L): -0.107 0.037 2.628 2.273 -0.651 0.639 RESID 51 (H): -2.428 -0.259 -0.305 0.145 -0.765 -0.704 RESID 52 (A): -2.772 -0.051 0.298 -0.858 -0.314 -0.823 RESID 53 (Q): 2.647 -0.699 1.217 1.146 -1.606 -0.656 RESID 54 (Q): -0.177 -0.278 -0.421 1.574 0.069 -0.570 RESID 55 (V): 0.747 -0.013 0.291 1.672 0.654 0.514 RESID 56 (Q): -0.937 -0.134 -1.059 -1.086 0.681 -0.427 RESID 57 (Q): 1.626 0.315 -0.242 -1.096 0.649 0.099 RESID 58 (H): 1.702 0.825 -2.579 -2.400 4.076 0.393 RESID 59 (C): -0.840 0.514 1.505 -3.949 4.958 0.801 RESID 60 (P): ----- -0.402 ----- -0.023 -0.630 ----- RESID 61 (M): 0.561 -0.013 1.211 -0.209 -0.609 1.727 RESID 62 (C): -1.683 0.441 0.623 -0.753 4.875 0.293 RESID 63 (R): -1.459 -0.436 0.175 2.431 -3.581 -0.167 RESID 64 (Q): -0.187 -0.343 0.452 1.624 -0.510 0.197 RESID 65 (E): -0.719 -0.086 0.489 0.914 0.354 -0.060 RESID 66 (W): -2.427 0.144 0.304 0.102 -0.538 0.374 RESID 67 (K): 0.370 -0.053 -0.021 0.693 1.430 -1.603 RESID 68 (F): -5.531 0.123 1.114 2.288 1.809 -0.072 RESID 69 (K): 1.925 -0.103 -0.892 0.124 -0.118 0.677 DATA CS_STAT_INFO N RMS: 2.841 ppm Count: 63 Average Difference: 0.457 +/- 2.826 ppm DATA CS_STAT_INFO HA RMS: 0.394 ppm Count: 72 Average Difference: 0.126 +/- 0.376 ppm DATA CS_STAT_INFO C RMS: 1.173 ppm Count: 63 Average Difference: -0.310 +/- 1.140 ppm DATA CS_STAT_INFO CA RMS: 1.515 ppm Count: 68 Average Difference: -0.391 +/- 1.475 ppm DATA CS_STAT_INFO CB RMS: 1.658 ppm Count: 63 Average Difference: -0.604 +/- 1.556 ppm DATA CS_STAT_INFO HN RMS: 0.628 ppm Count: 63 Average Difference: 0.010 +/- 0.633 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.417 4.417 4.603 -0.186 RESID 2 (S): CA 58.322 58.322 58.912 -0.590 RESID 2 (S): CB 64.169 64.169 63.869 0.300 RESID 3 (V): N 121.214 121.214 123.107 -1.893 RESID 3 (V): HA 4.046 4.046 4.220 -0.174 RESID 3 (V): C 175.879 175.879 174.930 0.949 RESID 3 (V): CA 62.138 62.138 62.383 -0.245 RESID 3 (V): CB 32.958 32.958 33.090 -0.132 RESID 3 (V): H 8.170 8.170 8.065 0.105 RESID 4 (A): N 127.312 127.312 129.146 -1.834 RESID 4 (A): HA 4.197 4.197 4.272 -0.075 RESID 4 (A): C 177.497 177.497 176.221 1.276 RESID 4 (A): CA 52.439 52.439 52.656 -0.217 RESID 4 (A): CB 19.424 19.424 19.242 0.182 RESID 4 (A): H 8.294 8.294 8.446 -0.152 RESID 5 (N): N 117.674 117.674 122.167 -4.493 RESID 5 (N): HA 4.565 4.565 4.742 -0.177 RESID 5 (N): C 175.048 175.048 174.695 0.353 RESID 5 (N): CA 53.725 53.725 53.216 0.509 RESID 5 (N): CB 39.197 39.197 39.174 0.023 RESID 5 (N): H 8.252 8.252 8.548 -0.296 RESID 6 (D): N 119.896 119.896 122.553 -2.657 RESID 6 (D): HA 4.520 4.520 4.734 -0.214 RESID 6 (D): C 176.269 176.269 176.005 0.264 RESID 6 (D): CA 54.497 54.497 54.221 0.276 RESID 6 (D): CB 41.104 41.104 41.725 -0.621 RESID 6 (D): H 8.215 8.215 8.775 -0.560 RESID 7 (E): N 119.101 119.101 118.909 0.192 RESID 7 (E): HA 4.243 4.243 4.466 -0.223 RESID 7 (E): C 175.006 175.006 174.575 0.431 RESID 7 (E): CA 56.689 56.689 56.691 -0.002 RESID 7 (E): CB 30.379 30.379 29.746 0.633 RESID 7 (E): H 8.065 8.065 8.359 -0.294 RESID 8 (N): N 116.852 116.852 115.112 1.740 RESID 8 (N): HA 4.158 4.158 4.255 -0.097 RESID 8 (N): C 172.706 172.706 174.955 -2.249 RESID 8 (N): CA 51.165 51.165 50.786 0.379 RESID 8 (N): CB 40.702 40.702 39.290 1.412 RESID 8 (N): H 7.505 7.505 7.395 0.110 RESID 9 (C): N 122.855 122.855 120.715 2.140 RESID 9 (C): HA 3.794 3.794 3.710 0.084 RESID 9 (C): C 178.370 178.370 176.658 1.712 RESID 9 (C): CA 59.552 59.552 60.580 -1.028 RESID 9 (C): CB 31.526 31.526 28.509 3.017 RESID 9 (C): H 7.614 7.614 7.370 0.244 RESID 10 (G): N 117.295 117.295 109.582 7.713 RESID 10 (G): C 174.111 174.111 174.229 -0.118 RESID 10 (G): CA 46.967 46.967 45.456 1.511 RESID 10 (G): H 9.235 9.235 7.828 1.407 RESID 11 (I): N 119.811 119.811 119.804 0.007 RESID 11 (I): HA 3.809 3.809 4.076 -0.267 RESID 11 (I): C 176.121 176.121 175.993 0.128 RESID 11 (I): CA 64.041 64.041 63.517 0.524 RESID 11 (I): CB 39.411 39.411 38.929 0.482 RESID 11 (I): H 8.285 8.285 7.386 0.899 RESID 12 (C): N 116.728 116.728 115.811 0.917 RESID 12 (C): HA 4.576 4.576 4.559 0.017 RESID 12 (C): C 175.975 175.975 173.827 2.148 RESID 12 (C): CA 59.225 59.225 57.474 1.751 RESID 12 (C): CB 32.246 32.246 29.528 2.718 RESID 12 (C): H 7.607 7.607 7.774 -0.167 RESID 13 (R): N 116.073 116.073 118.024 -1.951 RESID 13 (R): HA 3.742 3.742 3.953 -0.211 RESID 13 (R): C 174.979 174.979 174.640 0.339 RESID 13 (R): CA 57.636 57.636 56.792 0.844 RESID 13 (R): CB 26.326 26.326 26.871 -0.545 RESID 13 (R): H 7.987 7.987 8.200 -0.213 RESID 14 (M): N 119.313 119.313 118.564 0.749 RESID 14 (M): HA 4.547 4.547 4.549 -0.002 RESID 14 (M): C 176.143 176.143 175.288 0.855 RESID 14 (M): CA 54.208 54.208 53.679 0.528 RESID 14 (M): CB 33.951 33.951 34.629 -0.678 RESID 14 (M): H 8.624 8.624 7.487 1.137 RESID 15 (A): N 122.683 122.683 129.459 -6.776 RESID 15 (A): HA 4.272 4.272 4.056 0.216 RESID 15 (A): C 180.117 180.117 178.101 2.016 RESID 15 (A): CA 52.346 52.346 52.071 0.276 RESID 15 (A): CB 19.487 19.487 18.994 0.493 RESID 15 (A): H 7.965 7.965 8.361 -0.396 RESID 16 (F): N 119.313 119.313 120.440 -1.127 RESID 16 (F): HA 4.041 4.041 4.123 -0.082 RESID 16 (F): C 176.423 176.423 176.488 -0.065 RESID 16 (F): CA 59.130 59.130 59.688 -0.557 RESID 16 (F): CB 38.390 38.390 38.539 -0.150 RESID 16 (F): H 8.095 8.095 8.045 0.050 RESID 17 (N): N 112.313 112.313 115.675 -3.362 RESID 17 (N): HA 4.636 4.636 4.887 -0.251 RESID 17 (N): C 175.337 175.337 174.977 0.360 RESID 17 (N): CA 52.961 52.961 53.293 -0.332 RESID 17 (N): CB 37.174 37.174 38.471 -1.297 RESID 17 (N): H 7.823 7.823 8.113 -0.290 RESID 18 (G): N 107.742 107.742 107.541 0.201 RESID 18 (G): C 173.759 173.759 172.474 1.285 RESID 18 (G): CA 44.464 44.464 44.204 0.260 RESID 18 (G): H 7.579 7.579 7.928 -0.349 RESID 19 (C): N 117.050 117.050 118.223 -1.173 RESID 19 (C): HA 4.571 4.571 4.671 -0.100 RESID 19 (C): C 174.039 174.039 174.983 -0.944 RESID 19 (C): CA 58.433 58.433 57.772 0.661 RESID 19 (C): CB 30.681 30.681 29.996 0.685 RESID 19 (C): H 8.198 8.198 8.227 -0.029 RESID 20 (C): N 123.923 123.923 121.465 2.458 RESID 20 (C): HA 4.011 4.011 4.407 -0.396 RESID 20 (C): C 173.736 173.736 174.624 -0.888 RESID 20 (C): CA 57.999 57.999 57.492 0.507 RESID 20 (C): CB 28.205 28.205 27.893 0.312 RESID 20 (C): H 8.466 8.466 8.551 -0.085 RESID 21 (P): HA 4.029 4.029 4.377 -0.348 RESID 21 (P): CA 65.426 65.426 64.076 1.350 RESID 21 (P): CB 32.801 32.801 31.885 0.916 RESID 22 (D): N 117.053 117.053 119.745 -2.692 RESID 22 (D): HA 4.505 4.505 4.378 0.127 RESID 22 (D): C 176.501 176.501 177.012 -0.511 RESID 22 (D): CA 55.017 55.017 55.468 -0.451 RESID 22 (D): CB 42.522 42.522 40.528 1.994 RESID 22 (D): H 8.395 8.395 8.488 -0.093 RESID 23 (C): N 123.353 123.353 120.045 3.308 RESID 23 (C): HA 4.293 4.293 4.264 0.029 RESID 23 (C): C 175.214 175.214 174.565 0.649 RESID 23 (C): CA 61.633 61.633 60.182 1.450 RESID 23 (C): CB 31.542 31.542 28.506 3.036 RESID 23 (C): H 7.246 7.246 7.982 -0.736 RESID 24 (K): N 117.539 117.539 127.851 -10.312 RESID 24 (K): HA 4.230 4.230 4.508 -0.278 RESID 24 (K): C 177.106 177.106 175.170 1.936 RESID 24 (K): CA 56.921 56.921 55.314 1.607 RESID 24 (K): CB 34.615 34.615 31.654 2.961 RESID 24 (K): H 8.173 8.173 8.349 -0.176 RESID 25 (V): N 120.661 120.661 122.776 -2.115 RESID 25 (V): HA 4.429 4.429 4.530 -0.101 RESID 25 (V): C 174.027 174.027 173.607 0.420 RESID 25 (V): CA 59.934 59.934 58.243 1.691 RESID 25 (V): CB 33.507 33.507 33.672 -0.165 RESID 25 (V): H 7.787 7.787 7.967 -0.180 RESID 26 (P): HA 4.336 4.336 4.477 -0.141 RESID 26 (P): CA 63.279 63.279 63.039 0.240 RESID 26 (P): CB 32.077 32.077 31.087 0.990 RESID 27 (G): N 109.926 109.926 113.595 -3.669 RESID 27 (G): C 175.169 175.169 172.893 2.276 RESID 27 (G): CA 45.042 45.042 44.401 0.641 RESID 27 (G): H 8.569 8.569 7.956 0.613 RESID 28 (D): N 122.592 122.592 119.479 3.113 RESID 28 (D): HA 4.231 4.231 4.680 -0.449 RESID 28 (D): C 176.602 176.602 176.628 -0.026 RESID 28 (D): CA 56.402 56.402 54.371 2.031 RESID 28 (D): CB 40.912 40.912 41.652 -0.740 RESID 28 (D): H 8.214 8.214 8.438 -0.224 RESID 29 (D): N 117.500 117.500 119.556 -2.056 RESID 29 (D): HA 4.447 4.447 4.399 0.048 RESID 29 (D): C 175.505 175.505 176.465 -0.960 RESID 29 (D): CA 55.266 55.266 56.243 -0.977 RESID 29 (D): CB 41.225 41.225 40.977 0.248 RESID 29 (D): H 8.271 8.271 8.232 0.039 RESID 30 (C): N 124.470 124.470 119.386 5.084 RESID 30 (C): HA 4.390 4.390 4.413 -0.023 RESID 30 (C): C 171.755 171.755 172.824 -1.069 RESID 30 (C): CA 57.676 57.676 57.917 -0.241 RESID 30 (C): CB 29.154 29.154 26.330 2.824 RESID 30 (C): H 7.912 7.912 8.496 -0.584 RESID 31 (P): HA 4.687 4.687 4.508 0.179 RESID 31 (P): CA 62.875 62.875 62.746 0.129 RESID 31 (P): CB 33.984 33.984 32.541 1.444 RESID 32 (L): N 120.023 120.023 117.837 2.186 RESID 32 (L): HA 4.716 4.716 4.558 0.158 RESID 32 (L): C 176.300 176.300 174.972 1.328 RESID 32 (L): CA 53.921 53.921 53.769 0.152 RESID 32 (L): CB 43.336 43.336 43.644 -0.308 RESID 32 (L): H 8.580 8.580 7.973 0.607 RESID 33 (V): N 116.217 116.217 117.679 -1.462 RESID 33 (V): HA 4.663 4.663 4.541 0.122 RESID 33 (V): C 171.374 171.374 173.948 -2.574 RESID 33 (V): CA 60.449 60.449 60.241 0.208 RESID 33 (V): CB 36.448 36.448 36.256 0.192 RESID 33 (V): H 8.594 8.594 8.039 0.555 RESID 34 (W): N 122.711 122.711 125.080 -2.369 RESID 34 (W): HA 5.339 5.339 4.931 0.408 RESID 34 (W): C 176.770 176.770 175.452 1.318 RESID 34 (W): CA 57.267 57.267 55.749 1.518 RESID 34 (W): CB 33.780 33.780 33.352 0.428 RESID 34 (W): H 8.756 8.756 8.924 -0.168 RESID 35 (G): N 107.569 107.569 106.859 0.710 RESID 35 (G): C 177.397 177.397 174.897 2.500 RESID 35 (G): CA 44.070 44.070 43.850 0.220 RESID 35 (G): H 8.857 8.857 8.576 0.281 RESID 36 (Q): N 122.723 122.723 119.051 3.672 RESID 36 (Q): HA 3.746 3.746 4.020 -0.274 RESID 36 (Q): C 176.445 176.445 175.595 0.850 RESID 36 (Q): CA 58.429 58.429 58.294 0.135 RESID 36 (Q): CB 27.631 27.631 28.115 -0.484 RESID 36 (Q): H 8.338 8.338 8.330 0.008 RESID 37 (C): N 115.763 115.763 114.887 0.876 RESID 37 (C): HA 4.284 4.284 4.849 -0.565 RESID 37 (C): C 175.281 175.281 176.184 -0.903 RESID 37 (C): CA 58.395 58.395 56.281 2.115 RESID 37 (C): CB 31.143 31.143 31.229 -0.086 RESID 37 (C): H 7.622 7.622 7.764 -0.142 RESID 38 (S): N 114.540 114.540 115.191 -0.651 RESID 38 (S): HA 4.004 4.004 4.322 -0.318 RESID 38 (S): C 173.389 173.389 174.062 -0.673 RESID 38 (S): CA 62.285 62.285 59.948 2.337 RESID 38 (S): H 7.716 7.716 8.673 -0.957 RESID 39 (H): N 121.947 121.947 120.128 1.819 RESID 39 (H): HA 4.444 4.444 4.493 -0.049 RESID 39 (H): C 172.326 172.326 173.409 -1.083 RESID 39 (H): CA 61.320 61.320 56.727 4.593 RESID 39 (H): CB 31.523 31.523 30.021 1.502 RESID 39 (H): H 7.829 7.829 7.933 -0.104 RESID 40 (C): N 121.859 121.859 124.688 -2.829 RESID 40 (C): HA 4.609 4.609 4.430 0.179 RESID 40 (C): C 171.900 171.900 172.900 -1.000 RESID 40 (C): CA 55.791 55.791 56.399 -0.608 RESID 40 (C): CB 28.964 28.964 29.333 -0.369 RESID 40 (C): H 8.049 8.049 8.621 -0.572 RESID 41 (F): N 120.690 120.690 121.125 -0.435 RESID 41 (F): HA 5.177 5.177 4.562 0.615 RESID 41 (F): C 176.613 176.613 174.542 2.071 RESID 41 (F): CA 56.033 56.033 56.227 -0.194 RESID 41 (F): CB 45.760 45.760 43.858 1.902 RESID 41 (F): H 8.368 8.368 8.535 -0.167 RESID 42 (H): N 117.057 117.057 122.046 -4.989 RESID 42 (H): HA 4.669 4.669 4.339 0.330 RESID 42 (H): C 177.464 177.464 176.226 1.238 RESID 42 (H): CA 60.425 60.425 57.437 2.988 RESID 42 (H): CB 29.740 29.740 29.204 0.536 RESID 42 (H): H 8.384 8.384 8.497 -0.113 RESID 43 (M): N 128.543 128.543 125.859 2.684 RESID 43 (M): HA 3.965 3.965 4.028 -0.063 RESID 43 (M): C 177.845 177.845 177.375 0.470 RESID 43 (M): CA 59.209 59.209 60.525 -1.316 RESID 43 (M): CB 33.009 33.009 32.726 0.283 RESID 43 (M): H 9.439 9.439 8.291 1.148 RESID 44 (H): N 116.500 116.500 117.254 -0.754 RESID 44 (H): HA 4.256 4.256 4.177 0.079 RESID 44 (H): C 178.405 178.405 177.939 0.466 RESID 44 (H): CA 58.793 58.793 58.703 0.090 RESID 44 (H): CB 32.747 32.747 29.165 3.582 RESID 44 (H): H 9.747 9.747 8.168 1.579 RESID 45 (C): N 115.950 115.950 117.986 -2.036 RESID 45 (C): HA 4.000 4.000 4.162 -0.162 RESID 45 (C): C 177.957 177.957 177.309 0.648 RESID 45 (C): CA 62.923 62.923 63.610 -0.687 RESID 45 (C): CB 29.102 29.102 27.021 2.081 RESID 45 (C): H 6.845 6.845 8.092 -1.247 RESID 46 (I): N 119.362 119.362 121.528 -2.166 RESID 46 (I): HA 3.665 3.665 3.695 -0.030 RESID 46 (I): C 176.613 176.613 177.448 -0.835 RESID 46 (I): CA 60.242 60.242 64.451 -4.209 RESID 46 (I): CB 37.319 37.319 37.686 -0.367 RESID 46 (I): H 7.816 7.816 8.058 -0.242 RESID 47 (L): N 122.180 122.180 120.556 1.624 RESID 47 (L): HA 3.873 3.873 3.906 -0.033 RESID 47 (L): C 179.726 179.726 178.663 1.063 RESID 47 (L): CA 58.633 58.633 58.881 -0.248 RESID 47 (L): CB 41.123 41.123 41.658 -0.535 RESID 47 (L): H 8.266 8.266 8.544 -0.278 RESID 48 (K): N 118.251 118.251 118.530 -0.279 RESID 48 (K): HA 3.864 3.864 4.144 -0.280 RESID 48 (K): C 179.423 179.423 178.626 0.797 RESID 48 (K): CA 59.987 59.987 59.431 0.556 RESID 48 (K): CB 32.765 32.765 31.975 0.790 RESID 48 (K): H 7.147 7.147 8.350 -1.203 RESID 49 (W): N 120.745 120.745 120.453 0.292 RESID 49 (W): HA 4.080 4.080 4.383 -0.303 RESID 49 (W): C 178.147 178.147 177.710 0.437 RESID 49 (W): CA 60.545 60.545 60.371 0.173 RESID 49 (W): CB 29.415 29.415 29.151 0.264 RESID 49 (W): H 7.709 7.709 7.529 0.180 RESID 50 (L): N 117.236 117.236 117.260 -0.024 RESID 50 (L): HA 3.605 3.605 3.730 -0.125 RESID 50 (L): C 179.658 179.658 177.092 2.566 RESID 50 (L): CA 57.330 57.330 54.813 2.517 RESID 50 (L): CB 41.416 41.416 42.332 -0.916 RESID 50 (L): H 8.512 8.512 7.866 0.646 RESID 51 (H): N 115.650 115.650 116.826 -1.176 RESID 51 (H): HA 4.274 4.274 4.551 -0.277 RESID 51 (H): C 175.942 175.942 176.550 -0.608 RESID 51 (H): CA 57.320 57.320 56.707 0.613 RESID 51 (H): CB 29.487 29.487 29.629 -0.142 RESID 51 (H): H 7.713 7.713 8.452 -0.739 RESID 52 (A): N 119.779 119.779 122.177 -2.398 RESID 52 (A): HA 4.023 4.023 4.245 -0.222 RESID 52 (A): C 177.834 177.834 177.251 0.583 RESID 52 (A): CA 52.865 52.865 53.818 -0.953 RESID 52 (A): CB 18.951 18.951 19.379 -0.428 RESID 52 (A): H 7.191 7.191 8.052 -0.861 RESID 53 (Q): N 117.047 117.047 115.042 2.005 RESID 53 (Q): HA 3.933 3.933 4.594 -0.661 RESID 53 (Q): C 175.998 175.998 174.988 1.010 RESID 53 (Q): CA 55.482 55.482 54.759 0.723 RESID 53 (Q): CB 28.887 28.887 30.111 -1.224 RESID 53 (Q): H 7.317 7.317 8.000 -0.683 RESID 54 (Q): N 118.463 118.463 117.634 0.829 RESID 54 (Q): HA 3.989 3.989 4.436 -0.447 RESID 54 (Q): C 176.300 176.300 177.168 -0.868 RESID 54 (Q): CA 57.314 57.314 55.395 1.919 RESID 54 (Q): CB 28.823 28.823 29.545 -0.722 RESID 54 (Q): H 7.949 7.949 8.638 -0.689 RESID 55 (V): N 116.755 116.755 120.056 -3.301 RESID 55 (V): HA 3.884 3.884 3.771 0.113 RESID 55 (V): C 175.774 175.774 175.599 0.175 RESID 55 (V): CA 63.210 63.210 64.500 -1.290 RESID 55 (V): CB 32.870 32.870 31.754 1.116 RESID 55 (V): H 7.801 7.801 7.737 0.064 RESID 56 (Q): N 120.192 120.192 116.530 3.662 RESID 56 (Q): HA 4.117 4.117 4.539 -0.422 RESID 56 (Q): C 175.236 175.236 174.991 0.245 RESID 56 (Q): CA 55.697 55.697 55.093 0.604 RESID 56 (Q): CB 29.319 29.319 30.345 -1.026 RESID 56 (Q): H 8.018 8.018 7.932 0.086 RESID 57 (Q): N 121.276 121.276 122.889 -1.613 RESID 57 (Q): HA 4.204 4.204 4.152 0.052 RESID 57 (Q): C 175.819 175.819 175.816 0.003 RESID 57 (Q): CA 55.617 55.617 55.971 -0.354 RESID 57 (Q): CB 29.094 29.094 28.633 0.461 RESID 57 (Q): H 8.471 8.471 8.666 -0.195 RESID 58 (H): N 120.001 120.001 118.983 1.018 RESID 58 (H): HA 5.174 5.174 4.476 0.698 RESID 58 (H): C 173.636 173.636 176.226 -2.590 RESID 58 (H): CA 54.353 54.353 57.816 -3.463 RESID 58 (H): CB 33.057 33.057 30.217 2.840 RESID 58 (H): H 8.366 8.366 8.056 0.310 RESID 59 (C): N 121.924 121.924 118.456 3.468 RESID 59 (C): HA 4.442 4.442 4.467 -0.025 RESID 59 (C): C 176.334 176.334 175.222 1.112 RESID 59 (C): CA 56.772 56.772 58.785 -2.013 RESID 59 (C): CB 32.642 32.642 28.397 4.245 RESID 59 (C): H 9.035 9.035 8.392 0.643 RESID 60 (P): HA 3.813 3.813 4.399 -0.586 RESID 60 (P): CA 64.661 64.661 64.717 -0.056 RESID 60 (P): CB 30.659 30.659 30.775 -0.116 RESID 61 (M): N 117.676 117.676 116.050 1.626 RESID 61 (M): HA 4.317 4.317 4.497 -0.180 RESID 61 (M): C 177.117 177.117 176.188 0.929 RESID 61 (M): CA 56.408 56.408 56.678 -0.270 RESID 61 (M): CB 32.551 32.551 32.697 -0.146 RESID 61 (M): H 9.135 9.135 7.504 1.631 RESID 62 (C): N 117.214 117.214 119.026 -1.812 RESID 62 (C): HA 4.874 4.874 4.556 0.318 RESID 62 (C): C 175.740 175.740 175.241 0.499 RESID 62 (C): CA 58.273 58.273 58.149 0.124 RESID 62 (C): CB 32.776 32.776 29.317 3.459 RESID 62 (C): H 8.011 8.011 7.906 0.105 RESID 63 (R): N 116.555 116.555 118.306 -1.751 RESID 63 (R): HA 3.925 3.925 4.332 -0.407 RESID 63 (R): C 175.326 175.326 175.896 -0.570 RESID 63 (R): CA 58.073 58.073 56.776 1.297 RESID 63 (R): CB 27.136 27.136 30.488 -3.352 RESID 63 (R): H 8.086 8.086 8.463 -0.377 RESID 64 (Q): N 118.932 118.932 119.937 -1.005 RESID 64 (Q): HA 4.259 4.259 4.198 0.061 RESID 64 (Q): C 176.054 176.054 176.031 0.023 RESID 64 (Q): CA 56.316 56.316 56.454 -0.138 RESID 64 (Q): CB 30.083 30.083 28.416 1.667 RESID 64 (Q): H 8.003 8.003 8.030 -0.027 RESID 65 (E): N 122.038 122.038 120.201 1.837 RESID 65 (E): HA 4.003 4.003 3.900 0.103 RESID 65 (E): C 176.781 176.781 176.147 0.634 RESID 65 (E): CA 57.682 57.682 56.723 0.959 RESID 65 (E): CB 29.900 29.900 29.203 0.696 RESID 65 (E): H 8.657 8.657 8.562 0.095 RESID 66 (W): N 125.730 125.730 127.810 -2.080 RESID 66 (W): HA 4.404 4.404 4.264 0.140 RESID 66 (W): C 175.460 175.460 175.016 0.444 RESID 66 (W): CA 57.625 57.625 57.767 -0.142 RESID 66 (W): CB 29.358 29.358 29.899 -0.541 RESID 66 (W): H 8.499 8.499 8.196 0.303 RESID 67 (K): N 127.396 127.396 126.992 0.404 RESID 67 (K): HA 4.018 4.018 4.096 -0.078 RESID 67 (K): C 175.180 175.180 174.613 0.567 RESID 67 (K): CA 54.514 54.514 53.895 0.619 RESID 67 (K): CB 36.231 36.231 34.594 1.637 RESID 67 (K): H 6.930 6.930 8.632 -1.702 RESID 68 (F): N 121.511 121.511 126.954 -5.443 RESID 68 (F): HA 4.108 4.108 4.014 0.094 RESID 68 (F): C 176.613 176.613 175.205 1.408 RESID 68 (F): CA 59.961 59.961 57.634 2.327 RESID 68 (F): CB 39.262 39.262 37.691 1.571 RESID 68 (F): H 8.430 8.430 8.563 -0.133 RESID 69 (K): N 124.210 124.210 122.451 1.759 RESID 69 (K): HA 3.995 3.995 3.996 -0.001 RESID 69 (K): C 175.651 175.651 176.718 -1.067 RESID 69 (K): CA 57.320 57.320 57.250 0.070 RESID 69 (K): CB 33.361 33.361 33.368 -0.007 RESID 69 (K): H 8.738 8.738 7.973 0.765 N HA C CA CB H RESID 3 (V): -1.893 -0.174 0.949 -0.245 -0.132 0.105 RESID 4 (A): -1.834 -0.075 1.276 -0.217 0.182 -0.152 RESID 5 (N): -4.493 -0.177 0.353 0.509 0.023 -0.296 RESID 6 (D): -2.657 -0.214 0.264 0.276 -0.621 -0.560 RESID 7 (E): 0.192 -0.223 0.431 -0.002 0.633 -0.294 RESID 8 (N): 1.740 -0.097 -2.249 0.379 1.412 0.110 RESID 9 (C): 2.140 0.084 1.712 -1.028 3.017 0.244 RESID 10 (G): 7.713 ----- -0.118 1.511 ----- 1.407 RESID 11 (I): 0.007 -0.267 0.128 0.524 0.482 0.899 RESID 12 (C): 0.917 0.017 2.148 1.751 2.718 -0.167 RESID 13 (R): -1.951 -0.211 0.339 0.844 -0.545 -0.213 RESID 14 (M): 0.749 -0.002 0.855 0.528 -0.678 1.137 RESID 15 (A): -6.776 0.216 2.016 0.276 0.493 -0.396 RESID 16 (F): -1.127 -0.082 -0.065 -0.557 -0.150 0.050 RESID 17 (N): -3.362 -0.251 0.360 -0.332 -1.297 -0.290 RESID 18 (G): 0.201 ----- 1.285 0.260 ----- -0.349 RESID 19 (C): -1.173 -0.100 -0.944 0.661 0.685 -0.029 RESID 20 (C): 2.458 -0.396 -0.888 0.507 0.312 -0.085 RESID 21 (P): ----- -0.348 ----- 1.350 0.916 ----- RESID 22 (D): -2.692 0.127 -0.511 -0.451 1.994 -0.093 RESID 23 (C): 3.308 0.029 0.649 1.450 3.036 -0.736 RESID 24 (K): -10.312 -0.278 1.936 1.607 2.961 -0.176 RESID 25 (V): -2.115 -0.101 0.420 1.691 -0.165 -0.180 RESID 26 (P): ----- -0.141 ----- 0.240 0.990 ----- RESID 27 (G): -3.669 ----- 2.276 0.641 ----- 0.613 RESID 28 (D): 3.113 -0.449 -0.026 2.031 -0.740 -0.224 RESID 29 (D): -2.056 0.048 -0.960 -0.977 0.248 0.039 RESID 30 (C): 5.084 -0.023 -1.069 -0.241 2.824 -0.584 RESID 31 (P): ----- 0.179 ----- 0.129 1.444 ----- RESID 32 (L): 2.186 0.158 1.328 0.152 -0.308 0.607 RESID 33 (V): -1.462 0.122 -2.574 0.208 0.192 0.555 RESID 34 (W): -2.369 0.408 1.318 1.518 0.428 -0.168 RESID 35 (G): 0.710 ----- 2.500 0.220 ----- 0.281 RESID 36 (Q): 3.672 -0.274 0.850 0.135 -0.484 0.008 RESID 37 (C): 0.876 -0.565 -0.903 2.115 -0.086 -0.142 RESID 38 (S): -0.651 -0.318 -0.673 2.337 ----- -0.957 RESID 39 (H): 1.819 -0.049 -1.083 4.593 1.502 -0.104 RESID 40 (C): -2.829 0.179 -1.000 -0.608 -0.369 -0.572 RESID 41 (F): -0.435 0.615 2.071 -0.194 1.902 -0.167 RESID 42 (H): -4.989 0.330 1.238 2.988 0.536 -0.113 RESID 43 (M): 2.684 -0.063 0.470 -1.316 0.283 1.148 RESID 44 (H): -0.754 0.079 0.466 0.090 3.582 1.579 RESID 45 (C): -2.036 -0.162 0.648 -0.687 2.081 -1.247 RESID 46 (I): -2.166 -0.030 -0.835 -4.209 -0.367 -0.242 RESID 47 (L): 1.624 -0.033 1.063 -0.248 -0.535 -0.278 RESID 48 (K): -0.279 -0.280 0.797 0.556 0.790 -1.203 RESID 49 (W): 0.292 -0.303 0.437 0.173 0.264 0.180 RESID 50 (L): -0.024 -0.125 2.566 2.517 -0.916 0.646 RESID 51 (H): -1.176 -0.277 -0.608 0.613 -0.142 -0.739 RESID 52 (A): -2.398 -0.222 0.583 -0.953 -0.428 -0.861 RESID 53 (Q): 2.005 -0.661 1.010 0.723 -1.224 -0.683 RESID 54 (Q): 0.829 -0.447 -0.868 1.919 -0.722 -0.689 RESID 55 (V): -3.301 0.113 0.175 -1.290 1.116 0.064 RESID 56 (Q): 3.662 -0.422 0.245 0.604 -1.026 0.086 RESID 57 (Q): -1.613 0.052 0.003 -0.354 0.461 -0.195 RESID 58 (H): 1.018 0.698 -2.590 -3.463 2.840 0.310 RESID 59 (C): 3.468 -0.025 1.112 -2.013 4.245 0.643 RESID 60 (P): ----- -0.586 ----- -0.056 -0.116 ----- RESID 61 (M): 1.626 -0.180 0.929 -0.270 -0.146 1.631 RESID 62 (C): -1.812 0.318 0.499 0.124 3.459 0.105 RESID 63 (R): -1.751 -0.407 -0.570 1.297 -3.352 -0.377 RESID 64 (Q): -1.005 0.061 0.023 -0.138 1.667 -0.027 RESID 65 (E): 1.837 0.103 0.634 0.959 0.696 0.095 RESID 66 (W): -2.080 0.140 0.444 -0.142 -0.541 0.303 RESID 67 (K): 0.404 -0.078 0.567 0.619 1.637 -1.702 RESID 68 (F): -5.443 0.094 1.408 2.327 1.571 -0.133 RESID 69 (K): 1.759 -0.001 -1.067 0.070 -0.007 0.765 DATA CS_STAT_INFO N RMS: 2.929 ppm Count: 63 Average Difference: 0.422 +/- 2.922 ppm DATA CS_STAT_INFO HA RMS: 0.366 ppm Count: 72 Average Difference: 0.117 +/- 0.350 ppm DATA CS_STAT_INFO C RMS: 1.183 ppm Count: 63 Average Difference: -0.336 +/- 1.144 ppm DATA CS_STAT_INFO CA RMS: 1.365 ppm Count: 68 Average Difference: -0.345 +/- 1.331 ppm DATA CS_STAT_INFO CB RMS: 1.523 ppm Count: 63 Average Difference: -0.616 +/- 1.404 ppm DATA CS_STAT_INFO HN RMS: 0.632 ppm Count: 63 Average Difference: 0.029 +/- 0.637 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.417 4.417 4.737 -0.320 RESID 2 (S): CA 58.322 58.322 57.913 0.409 RESID 2 (S): CB 64.169 64.169 64.889 -0.720 RESID 3 (V): N 121.214 121.214 120.470 0.744 RESID 3 (V): HA 4.046 4.046 4.335 -0.289 RESID 3 (V): C 175.879 175.879 174.940 0.939 RESID 3 (V): CA 62.138 62.138 62.200 -0.062 RESID 3 (V): CB 32.958 32.958 34.067 -1.109 RESID 3 (V): H 8.170 8.170 8.177 -0.007 RESID 4 (A): N 127.312 127.312 129.923 -2.611 RESID 4 (A): HA 4.197 4.197 4.422 -0.225 RESID 4 (A): C 177.497 177.497 176.610 0.887 RESID 4 (A): CA 52.439 52.439 52.078 0.361 RESID 4 (A): CB 19.424 19.424 19.421 0.003 RESID 4 (A): H 8.294 8.294 8.278 0.016 RESID 5 (N): N 117.674 117.674 118.543 -0.869 RESID 5 (N): HA 4.565 4.565 4.817 -0.252 RESID 5 (N): C 175.048 175.048 174.308 0.740 RESID 5 (N): CA 53.725 53.725 53.411 0.314 RESID 5 (N): CB 39.197 39.197 39.619 -0.422 RESID 5 (N): H 8.252 8.252 8.018 0.234 RESID 6 (D): N 119.896 119.896 122.683 -2.787 RESID 6 (D): HA 4.520 4.520 4.679 -0.159 RESID 6 (D): C 176.269 176.269 176.225 0.044 RESID 6 (D): CA 54.497 54.497 53.910 0.587 RESID 6 (D): CB 41.104 41.104 40.986 0.118 RESID 6 (D): H 8.215 8.215 8.644 -0.429 RESID 7 (E): N 119.101 119.101 119.233 -0.132 RESID 7 (E): HA 4.243 4.243 4.385 -0.142 RESID 7 (E): C 175.006 175.006 174.801 0.205 RESID 7 (E): CA 56.689 56.689 55.989 0.700 RESID 7 (E): CB 30.379 30.379 29.263 1.116 RESID 7 (E): H 8.065 8.065 8.084 -0.019 RESID 8 (N): N 116.852 116.852 115.757 1.095 RESID 8 (N): HA 4.158 4.158 4.351 -0.193 RESID 8 (N): C 172.706 172.706 174.570 -1.864 RESID 8 (N): CA 51.165 51.165 51.218 -0.053 RESID 8 (N): CB 40.702 40.702 39.966 0.736 RESID 8 (N): H 7.505 7.505 7.467 0.038 RESID 9 (C): N 122.855 122.855 120.751 2.104 RESID 9 (C): HA 3.794 3.794 3.644 0.150 RESID 9 (C): C 178.370 178.370 176.282 2.088 RESID 9 (C): CA 59.552 59.552 60.556 -1.004 RESID 9 (C): CB 31.526 31.526 28.446 3.080 RESID 9 (C): H 7.614 7.614 7.660 -0.046 RESID 10 (G): N 117.295 117.295 107.673 9.622 RESID 10 (G): C 174.111 174.111 174.447 -0.336 RESID 10 (G): CA 46.967 46.967 45.441 1.526 RESID 10 (G): H 9.235 9.235 7.756 1.479 RESID 11 (I): N 119.811 119.811 120.207 -0.396 RESID 11 (I): HA 3.809 3.809 4.074 -0.265 RESID 11 (I): C 176.121 176.121 176.582 -0.461 RESID 11 (I): CA 64.041 64.041 64.105 -0.064 RESID 11 (I): CB 39.411 39.411 38.737 0.674 RESID 11 (I): H 8.285 8.285 7.617 0.668 RESID 12 (C): N 116.728 116.728 115.756 0.972 RESID 12 (C): HA 4.576 4.576 4.621 -0.045 RESID 12 (C): C 175.975 175.975 173.813 2.162 RESID 12 (C): CA 59.225 59.225 56.444 2.781 RESID 12 (C): CB 32.246 32.246 28.247 3.998 RESID 12 (C): H 7.607 7.607 7.808 -0.201 RESID 13 (R): N 116.073 116.073 116.700 -0.627 RESID 13 (R): HA 3.742 3.742 3.966 -0.224 RESID 13 (R): C 174.979 174.979 174.591 0.388 RESID 13 (R): CA 57.636 57.636 56.725 0.911 RESID 13 (R): CB 26.326 26.326 26.549 -0.223 RESID 13 (R): H 7.987 7.987 8.310 -0.323 RESID 14 (M): N 119.313 119.313 119.447 -0.134 RESID 14 (M): HA 4.547 4.547 4.514 0.033 RESID 14 (M): C 176.143 176.143 175.314 0.829 RESID 14 (M): CA 54.208 54.208 53.994 0.214 RESID 14 (M): CB 33.951 33.951 34.880 -0.929 RESID 14 (M): H 8.624 8.624 7.593 1.031 RESID 15 (A): N 122.683 122.683 129.723 -7.040 RESID 15 (A): HA 4.272 4.272 4.174 0.098 RESID 15 (A): C 180.117 180.117 178.408 1.709 RESID 15 (A): CA 52.346 52.346 52.423 -0.077 RESID 15 (A): CB 19.487 19.487 18.822 0.665 RESID 15 (A): H 7.965 7.965 8.423 -0.458 RESID 16 (F): N 119.313 119.313 121.189 -1.876 RESID 16 (F): HA 4.041 4.041 4.441 -0.400 RESID 16 (F): C 176.423 176.423 176.901 -0.478 RESID 16 (F): CA 59.130 59.130 60.153 -1.022 RESID 16 (F): CB 38.390 38.390 38.410 -0.020 RESID 16 (F): H 8.095 8.095 7.618 0.477 RESID 17 (N): N 112.313 112.313 116.655 -4.342 RESID 17 (N): HA 4.636 4.636 4.895 -0.259 RESID 17 (N): C 175.337 175.337 174.904 0.433 RESID 17 (N): CA 52.961 52.961 53.285 -0.324 RESID 17 (N): CB 37.174 37.174 38.745 -1.571 RESID 17 (N): H 7.823 7.823 8.223 -0.400 RESID 18 (G): N 107.742 107.742 108.007 -0.265 RESID 18 (G): C 173.759 173.759 173.296 0.463 RESID 18 (G): CA 44.464 44.464 44.255 0.209 RESID 18 (G): H 7.579 7.579 7.919 -0.340 RESID 19 (C): N 117.050 117.050 118.068 -1.018 RESID 19 (C): HA 4.571 4.571 4.431 0.140 RESID 19 (C): C 174.039 174.039 174.514 -0.475 RESID 19 (C): CA 58.433 58.433 57.670 0.763 RESID 19 (C): CB 30.681 30.681 28.589 2.092 RESID 19 (C): H 8.198 8.198 8.228 -0.030 RESID 20 (C): N 123.923 123.923 118.957 4.966 RESID 20 (C): HA 4.011 4.011 4.557 -0.546 RESID 20 (C): C 173.736 173.736 174.296 -0.560 RESID 20 (C): CA 57.999 57.999 56.428 1.571 RESID 20 (C): CB 28.205 28.205 28.121 0.084 RESID 20 (C): H 8.466 8.466 8.414 0.052 RESID 21 (P): HA 4.029 4.029 4.356 -0.327 RESID 21 (P): CA 65.426 65.426 64.846 0.580 RESID 21 (P): CB 32.801 32.801 32.134 0.667 RESID 22 (D): N 117.053 117.053 118.495 -1.442 RESID 22 (D): HA 4.505 4.505 4.640 -0.135 RESID 22 (D): C 176.501 176.501 175.768 0.733 RESID 22 (D): CA 55.017 55.017 54.525 0.492 RESID 22 (D): CB 42.522 42.522 40.446 2.076 RESID 22 (D): H 8.395 8.395 8.600 -0.205 RESID 23 (C): N 123.353 123.353 118.030 5.323 RESID 23 (C): HA 4.293 4.293 4.492 -0.199 RESID 23 (C): C 175.214 175.214 175.314 -0.100 RESID 23 (C): CA 61.633 61.633 57.277 4.356 RESID 23 (C): CB 31.542 31.542 29.791 1.751 RESID 23 (C): H 7.246 7.246 7.422 -0.176 RESID 24 (K): N 117.539 117.539 120.615 -3.076 RESID 24 (K): HA 4.230 4.230 4.405 -0.175 RESID 24 (K): C 177.106 177.106 176.112 0.994 RESID 24 (K): CA 56.921 56.921 56.880 0.041 RESID 24 (K): CB 34.615 34.615 33.435 1.180 RESID 24 (K): H 8.173 8.173 8.273 -0.100 RESID 25 (V): N 120.661 120.661 121.534 -0.873 RESID 25 (V): HA 4.429 4.429 4.208 0.221 RESID 25 (V): C 174.027 174.027 173.772 0.255 RESID 25 (V): CA 59.934 59.934 61.309 -1.375 RESID 25 (V): CB 33.507 33.507 32.743 0.764 RESID 25 (V): H 7.787 7.787 7.601 0.186 RESID 26 (P): HA 4.336 4.336 4.552 -0.216 RESID 26 (P): CA 63.279 63.279 63.593 -0.314 RESID 26 (P): CB 32.077 32.077 32.433 -0.356 RESID 27 (G): N 109.926 109.926 109.203 0.723 RESID 27 (G): C 175.169 175.169 174.530 0.639 RESID 27 (G): CA 45.042 45.042 45.289 -0.247 RESID 27 (G): H 8.569 8.569 8.259 0.310 RESID 28 (D): N 122.592 122.592 124.183 -1.591 RESID 28 (D): HA 4.231 4.231 4.719 -0.488 RESID 28 (D): C 176.602 176.602 176.297 0.305 RESID 28 (D): CA 56.402 56.402 54.062 2.340 RESID 28 (D): CB 40.912 40.912 41.783 -0.871 RESID 28 (D): H 8.214 8.214 8.673 -0.459 RESID 29 (D): N 117.500 117.500 122.972 -5.472 RESID 29 (D): HA 4.447 4.447 4.815 -0.368 RESID 29 (D): C 175.505 175.505 175.353 0.152 RESID 29 (D): CA 55.266 55.266 53.958 1.308 RESID 29 (D): CB 41.225 41.225 39.328 1.897 RESID 29 (D): H 8.271 8.271 8.386 -0.115 RESID 30 (C): N 124.470 124.470 119.865 4.605 RESID 30 (C): HA 4.390 4.390 4.775 -0.385 RESID 30 (C): C 171.755 171.755 172.811 -1.056 RESID 30 (C): CA 57.676 57.676 55.901 1.775 RESID 30 (C): CB 29.154 29.154 28.414 0.740 RESID 30 (C): H 7.912 7.912 7.683 0.229 RESID 31 (P): HA 4.687 4.687 4.557 0.130 RESID 31 (P): CA 62.875 62.875 62.638 0.237 RESID 31 (P): CB 33.984 33.984 32.442 1.542 RESID 32 (L): N 120.023 120.023 117.954 2.069 RESID 32 (L): HA 4.716 4.716 4.592 0.124 RESID 32 (L): C 176.300 176.300 175.133 1.167 RESID 32 (L): CA 53.921 53.921 53.896 0.025 RESID 32 (L): CB 43.336 43.336 43.733 -0.397 RESID 32 (L): H 8.580 8.580 8.073 0.507 RESID 33 (V): N 116.217 116.217 118.685 -2.468 RESID 33 (V): HA 4.663 4.663 4.460 0.203 RESID 33 (V): C 171.374 171.374 173.830 -2.456 RESID 33 (V): CA 60.449 60.449 59.964 0.485 RESID 33 (V): CB 36.448 36.448 35.594 0.854 RESID 33 (V): H 8.594 8.594 8.071 0.523 RESID 34 (W): N 122.711 122.711 124.902 -2.191 RESID 34 (W): HA 5.339 5.339 4.945 0.394 RESID 34 (W): C 176.770 176.770 175.399 1.371 RESID 34 (W): CA 57.267 57.267 55.670 1.597 RESID 34 (W): CB 33.780 33.780 33.526 0.254 RESID 34 (W): H 8.756 8.756 8.275 0.481 RESID 35 (G): N 107.569 107.569 107.481 0.088 RESID 35 (G): C 177.397 177.397 174.702 2.695 RESID 35 (G): CA 44.070 44.070 44.077 -0.007 RESID 35 (G): H 8.857 8.857 8.646 0.211 RESID 36 (Q): N 122.723 122.723 118.841 3.882 RESID 36 (Q): HA 3.746 3.746 4.034 -0.288 RESID 36 (Q): C 176.445 176.445 175.885 0.560 RESID 36 (Q): CA 58.429 58.429 58.328 0.101 RESID 36 (Q): CB 27.631 27.631 28.311 -0.680 RESID 36 (Q): H 8.338 8.338 8.503 -0.165 RESID 37 (C): N 115.763 115.763 114.001 1.762 RESID 37 (C): HA 4.284 4.284 4.861 -0.577 RESID 37 (C): C 175.281 175.281 175.592 -0.311 RESID 37 (C): CA 58.395 58.395 56.088 2.307 RESID 37 (C): CB 31.143 31.143 31.193 -0.050 RESID 37 (C): H 7.622 7.622 7.715 -0.093 RESID 38 (S): N 114.540 114.540 115.106 -0.566 RESID 38 (S): HA 4.004 4.004 4.195 -0.191 RESID 38 (S): C 173.389 173.389 174.525 -1.136 RESID 38 (S): CA 62.285 62.285 60.518 1.767 RESID 38 (S): H 7.716 7.716 8.583 -0.867 RESID 39 (H): N 121.947 121.947 121.407 0.540 RESID 39 (H): HA 4.444 4.444 4.385 0.059 RESID 39 (H): C 172.326 172.326 172.990 -0.664 RESID 39 (H): CA 61.320 61.320 56.156 5.164 RESID 39 (H): CB 31.523 31.523 30.034 1.489 RESID 39 (H): H 7.829 7.829 7.651 0.178 RESID 40 (C): N 121.859 121.859 122.955 -1.096 RESID 40 (C): HA 4.609 4.609 4.394 0.215 RESID 40 (C): C 171.900 171.900 172.253 -0.353 RESID 40 (C): CA 55.791 55.791 55.569 0.222 RESID 40 (C): CB 28.964 28.964 28.344 0.620 RESID 40 (C): H 8.049 8.049 8.484 -0.435 RESID 41 (F): N 120.690 120.690 120.747 -0.057 RESID 41 (F): HA 5.177 5.177 4.639 0.538 RESID 41 (F): C 176.613 176.613 174.917 1.696 RESID 41 (F): CA 56.033 56.033 55.766 0.268 RESID 41 (F): CB 45.760 45.760 43.623 2.137 RESID 41 (F): H 8.368 8.368 8.379 -0.011 RESID 42 (H): N 117.057 117.057 122.641 -5.584 RESID 42 (H): HA 4.669 4.669 4.401 0.268 RESID 42 (H): C 177.464 177.464 175.946 1.518 RESID 42 (H): CA 60.425 60.425 57.382 3.043 RESID 42 (H): CB 29.740 29.740 30.165 -0.425 RESID 42 (H): H 8.384 8.384 8.142 0.242 RESID 43 (M): N 128.543 128.543 125.927 2.616 RESID 43 (M): HA 3.965 3.965 4.047 -0.082 RESID 43 (M): C 177.845 177.845 177.315 0.530 RESID 43 (M): CA 59.209 59.209 60.475 -1.266 RESID 43 (M): CB 33.009 33.009 32.711 0.298 RESID 43 (M): H 9.439 9.439 8.449 0.990 RESID 44 (H): N 116.500 116.500 117.868 -1.368 RESID 44 (H): HA 4.256 4.256 4.264 -0.008 RESID 44 (H): C 178.405 178.405 177.953 0.452 RESID 44 (H): CA 58.793 58.793 58.922 -0.129 RESID 44 (H): CB 32.747 32.747 29.388 3.359 RESID 44 (H): H 9.747 9.747 8.281 1.466 RESID 45 (C): N 115.950 115.950 117.684 -1.734 RESID 45 (C): HA 4.000 4.000 4.233 -0.233 RESID 45 (C): C 177.957 177.957 177.264 0.693 RESID 45 (C): CA 62.923 62.923 63.313 -0.390 RESID 45 (C): CB 29.102 29.102 26.769 2.333 RESID 45 (C): H 6.845 6.845 8.233 -1.388 RESID 46 (I): N 119.362 119.362 121.339 -1.977 RESID 46 (I): HA 3.665 3.665 3.694 -0.029 RESID 46 (I): C 176.613 176.613 177.766 -1.153 RESID 46 (I): CA 60.242 60.242 64.568 -4.326 RESID 46 (I): CB 37.319 37.319 37.796 -0.477 RESID 46 (I): H 7.816 7.816 7.951 -0.135 RESID 47 (L): N 122.180 122.180 120.559 1.621 RESID 47 (L): HA 3.873 3.873 4.186 -0.313 RESID 47 (L): C 179.726 179.726 178.997 0.729 RESID 47 (L): CA 58.633 58.633 59.167 -0.534 RESID 47 (L): CB 41.123 41.123 41.950 -0.827 RESID 47 (L): H 8.266 8.266 8.638 -0.372 RESID 48 (K): N 118.251 118.251 118.640 -0.389 RESID 48 (K): HA 3.864 3.864 4.224 -0.360 RESID 48 (K): C 179.423 179.423 178.660 0.763 RESID 48 (K): CA 59.987 59.987 59.536 0.451 RESID 48 (K): CB 32.765 32.765 31.913 0.852 RESID 48 (K): H 7.147 7.147 8.305 -1.158 RESID 49 (W): N 120.745 120.745 120.484 0.261 RESID 49 (W): HA 4.080 4.080 4.388 -0.308 RESID 49 (W): C 178.147 178.147 177.861 0.286 RESID 49 (W): CA 60.545 60.545 60.358 0.188 RESID 49 (W): CB 29.415 29.415 29.163 0.252 RESID 49 (W): H 7.709 7.709 7.538 0.171 RESID 50 (L): N 117.236 117.236 117.803 -0.567 RESID 50 (L): HA 3.605 3.605 3.674 -0.069 RESID 50 (L): C 179.658 179.658 176.871 2.787 RESID 50 (L): CA 57.330 57.330 54.788 2.542 RESID 50 (L): CB 41.416 41.416 42.138 -0.722 RESID 50 (L): H 8.512 8.512 7.875 0.637 RESID 51 (H): N 115.650 115.650 118.158 -2.508 RESID 51 (H): HA 4.274 4.274 4.494 -0.220 RESID 51 (H): C 175.942 175.942 176.178 -0.236 RESID 51 (H): CA 57.320 57.320 57.018 0.302 RESID 51 (H): CB 29.487 29.487 30.178 -0.691 RESID 51 (H): H 7.713 7.713 8.421 -0.708 RESID 52 (A): N 119.779 119.779 122.104 -2.325 RESID 52 (A): HA 4.023 4.023 4.172 -0.149 RESID 52 (A): C 177.834 177.834 177.618 0.216 RESID 52 (A): CA 52.865 52.865 53.568 -0.703 RESID 52 (A): CB 18.951 18.951 19.181 -0.230 RESID 52 (A): H 7.191 7.191 7.980 -0.789 RESID 53 (Q): N 117.047 117.047 116.140 0.907 RESID 53 (Q): HA 3.933 3.933 4.462 -0.529 RESID 53 (Q): C 175.998 175.998 174.428 1.570 RESID 53 (Q): CA 55.482 55.482 54.962 0.520 RESID 53 (Q): CB 28.887 28.887 30.194 -1.307 RESID 53 (Q): H 7.317 7.317 7.954 -0.637 RESID 54 (Q): N 118.463 118.463 117.122 1.341 RESID 54 (Q): HA 3.989 3.989 4.425 -0.436 RESID 54 (Q): C 176.300 176.300 175.192 1.108 RESID 54 (Q): CA 57.314 57.314 55.945 1.369 RESID 54 (Q): CB 28.823 28.823 29.418 -0.595 RESID 54 (Q): H 7.949 7.949 8.333 -0.384 RESID 55 (V): N 116.755 116.755 116.533 0.222 RESID 55 (V): HA 3.884 3.884 4.264 -0.380 RESID 55 (V): C 175.774 175.774 175.910 -0.136 RESID 55 (V): CA 63.210 63.210 62.895 0.315 RESID 55 (V): CB 32.870 32.870 31.768 1.102 RESID 55 (V): H 7.801 7.801 7.933 -0.132 RESID 56 (Q): N 120.192 120.192 120.850 -0.658 RESID 56 (Q): HA 4.117 4.117 4.806 -0.689 RESID 56 (Q): C 175.236 175.236 175.730 -0.494 RESID 56 (Q): CA 55.697 55.697 54.986 0.711 RESID 56 (Q): CB 29.319 29.319 27.942 1.377 RESID 56 (Q): H 8.018 8.018 8.272 -0.254 RESID 57 (Q): N 121.276 121.276 120.007 1.269 RESID 57 (Q): HA 4.204 4.204 4.144 0.060 RESID 57 (Q): C 175.819 175.819 175.498 0.321 RESID 57 (Q): CA 55.617 55.617 55.992 -0.375 RESID 57 (Q): CB 29.094 29.094 29.442 -0.348 RESID 57 (Q): H 8.471 8.471 8.607 -0.136 RESID 58 (H): N 120.001 120.001 120.354 -0.353 RESID 58 (H): HA 5.174 5.174 4.395 0.779 RESID 58 (H): C 173.636 173.636 175.610 -1.974 RESID 58 (H): CA 54.353 54.353 56.889 -2.536 RESID 58 (H): CB 33.057 33.057 29.358 3.699 RESID 58 (H): H 8.366 8.366 7.806 0.560 RESID 59 (C): N 121.924 121.924 123.844 -1.920 RESID 59 (C): HA 4.442 4.442 3.986 0.456 RESID 59 (C): C 176.334 176.334 174.703 1.631 RESID 59 (C): CA 56.772 56.772 59.583 -2.811 RESID 59 (C): CB 32.642 32.642 29.498 3.144 RESID 59 (C): H 9.035 9.035 8.404 0.631 RESID 60 (P): HA 3.813 3.813 4.119 -0.306 RESID 60 (P): CA 64.661 64.661 64.761 -0.100 RESID 60 (P): CB 30.659 30.659 31.224 -0.565 RESID 61 (M): N 117.676 117.676 117.412 0.264 RESID 61 (M): HA 4.317 4.317 4.195 0.122 RESID 61 (M): C 177.117 177.117 177.459 -0.342 RESID 61 (M): CA 56.408 56.408 56.320 0.088 RESID 61 (M): CB 32.551 32.551 31.888 0.663 RESID 61 (M): H 9.135 9.135 7.430 1.705 RESID 62 (C): N 117.214 117.214 117.329 -0.115 RESID 62 (C): HA 4.874 4.874 4.467 0.407 RESID 62 (C): C 175.740 175.740 175.033 0.707 RESID 62 (C): CA 58.273 58.273 58.689 -0.416 RESID 62 (C): CB 32.776 32.776 29.472 3.304 RESID 62 (C): H 8.011 8.011 7.614 0.397 RESID 63 (R): N 116.555 116.555 118.648 -2.093 RESID 63 (R): HA 3.925 3.925 4.408 -0.483 RESID 63 (R): C 175.326 175.326 175.351 -0.025 RESID 63 (R): CA 58.073 58.073 55.893 2.180 RESID 63 (R): CB 27.136 27.136 30.187 -3.051 RESID 63 (R): H 8.086 8.086 8.344 -0.258 RESID 64 (Q): N 118.932 118.932 118.736 0.196 RESID 64 (Q): HA 4.259 4.259 4.487 -0.228 RESID 64 (Q): C 176.054 176.054 176.093 -0.039 RESID 64 (Q): CA 56.316 56.316 54.898 1.418 RESID 64 (Q): CB 30.083 30.083 29.095 0.988 RESID 64 (Q): H 8.003 8.003 7.700 0.303 RESID 65 (E): N 122.038 122.038 123.635 -1.597 RESID 65 (E): HA 4.003 4.003 4.084 -0.081 RESID 65 (E): C 176.781 176.781 175.750 1.031 RESID 65 (E): CA 57.682 57.682 56.368 1.314 RESID 65 (E): CB 29.900 29.900 28.948 0.952 RESID 65 (E): H 8.657 8.657 8.621 0.036 RESID 66 (W): N 125.730 125.730 127.826 -2.096 RESID 66 (W): HA 4.404 4.404 4.291 0.113 RESID 66 (W): C 175.460 175.460 174.954 0.506 RESID 66 (W): CA 57.625 57.625 57.669 -0.044 RESID 66 (W): CB 29.358 29.358 30.026 -0.668 RESID 66 (W): H 8.499 8.499 8.379 0.120 RESID 67 (K): N 127.396 127.396 127.213 0.183 RESID 67 (K): HA 4.018 4.018 4.014 0.004 RESID 67 (K): C 175.180 175.180 175.099 0.081 RESID 67 (K): CA 54.514 54.514 53.524 0.990 RESID 67 (K): CB 36.231 36.231 34.370 1.861 RESID 67 (K): H 6.930 6.930 8.256 -1.326 RESID 68 (F): N 121.511 121.511 126.642 -5.131 RESID 68 (F): HA 4.108 4.108 4.000 0.108 RESID 68 (F): C 176.613 176.613 175.637 0.976 RESID 68 (F): CA 59.961 59.961 57.423 2.538 RESID 68 (F): CB 39.262 39.262 37.972 1.290 RESID 68 (F): H 8.430 8.430 8.504 -0.074 RESID 69 (K): N 124.210 124.210 123.462 0.748 RESID 69 (K): HA 3.995 3.995 4.129 -0.134 RESID 69 (K): C 175.651 175.651 176.228 -0.577 RESID 69 (K): CA 57.320 57.320 57.270 0.050 RESID 69 (K): CB 33.361 33.361 33.157 0.204 RESID 69 (K): H 8.738 8.738 8.110 0.628 N HA C CA CB H RESID 3 (V): 0.744 -0.289 0.939 -0.062 -1.109 -0.007 RESID 4 (A): -2.611 -0.225 0.887 0.361 0.003 0.016 RESID 5 (N): -0.869 -0.252 0.740 0.314 -0.422 0.234 RESID 6 (D): -2.787 -0.159 0.044 0.587 0.118 -0.429 RESID 7 (E): -0.132 -0.142 0.205 0.700 1.116 -0.019 RESID 8 (N): 1.095 -0.193 -1.864 -0.053 0.736 0.038 RESID 9 (C): 2.104 0.150 2.088 -1.004 3.080 -0.046 RESID 10 (G): 9.622 ----- -0.336 1.526 ----- 1.479 RESID 11 (I): -0.396 -0.265 -0.461 -0.064 0.674 0.668 RESID 12 (C): 0.972 -0.045 2.162 2.781 3.998 -0.201 RESID 13 (R): -0.627 -0.224 0.388 0.911 -0.223 -0.323 RESID 14 (M): -0.134 0.033 0.829 0.214 -0.929 1.031 RESID 15 (A): -7.040 0.098 1.709 -0.077 0.665 -0.458 RESID 16 (F): -1.876 -0.400 -0.478 -1.022 -0.020 0.477 RESID 17 (N): -4.342 -0.259 0.433 -0.324 -1.571 -0.400 RESID 18 (G): -0.265 ----- 0.463 0.209 ----- -0.340 RESID 19 (C): -1.018 0.140 -0.475 0.763 2.092 -0.030 RESID 20 (C): 4.966 -0.546 -0.560 1.571 0.084 0.052 RESID 21 (P): ----- -0.327 ----- 0.580 0.667 ----- RESID 22 (D): -1.442 -0.135 0.733 0.492 2.076 -0.205 RESID 23 (C): 5.323 -0.199 -0.100 4.356 1.751 -0.176 RESID 24 (K): -3.076 -0.175 0.994 0.041 1.180 -0.100 RESID 25 (V): -0.873 0.221 0.255 -1.375 0.764 0.186 RESID 26 (P): ----- -0.216 ----- -0.314 -0.356 ----- RESID 27 (G): 0.723 ----- 0.639 -0.247 ----- 0.310 RESID 28 (D): -1.591 -0.488 0.305 2.340 -0.871 -0.459 RESID 29 (D): -5.472 -0.368 0.152 1.308 1.897 -0.115 RESID 30 (C): 4.605 -0.385 -1.056 1.775 0.740 0.229 RESID 31 (P): ----- 0.130 ----- 0.237 1.542 ----- RESID 32 (L): 2.069 0.124 1.167 0.025 -0.397 0.507 RESID 33 (V): -2.468 0.203 -2.456 0.485 0.854 0.523 RESID 34 (W): -2.191 0.394 1.371 1.597 0.254 0.481 RESID 35 (G): 0.088 ----- 2.695 -0.007 ----- 0.211 RESID 36 (Q): 3.882 -0.288 0.560 0.101 -0.680 -0.165 RESID 37 (C): 1.762 -0.577 -0.311 2.307 -0.050 -0.093 RESID 38 (S): -0.566 -0.191 -1.136 1.767 ----- -0.867 RESID 39 (H): 0.540 0.059 -0.664 5.164 1.489 0.178 RESID 40 (C): -1.096 0.215 -0.353 0.222 0.620 -0.435 RESID 41 (F): -0.057 0.538 1.696 0.268 2.137 -0.011 RESID 42 (H): -5.584 0.268 1.518 3.043 -0.425 0.242 RESID 43 (M): 2.616 -0.082 0.530 -1.266 0.298 0.990 RESID 44 (H): -1.368 -0.008 0.452 -0.129 3.359 1.466 RESID 45 (C): -1.734 -0.233 0.693 -0.390 2.333 -1.388 RESID 46 (I): -1.977 -0.029 -1.153 -4.326 -0.477 -0.135 RESID 47 (L): 1.621 -0.313 0.729 -0.534 -0.827 -0.372 RESID 48 (K): -0.389 -0.360 0.763 0.451 0.852 -1.158 RESID 49 (W): 0.261 -0.308 0.286 0.188 0.252 0.171 RESID 50 (L): -0.567 -0.069 2.787 2.542 -0.722 0.637 RESID 51 (H): -2.508 -0.220 -0.236 0.302 -0.691 -0.708 RESID 52 (A): -2.325 -0.149 0.216 -0.703 -0.230 -0.789 RESID 53 (Q): 0.907 -0.529 1.570 0.520 -1.307 -0.637 RESID 54 (Q): 1.341 -0.436 1.108 1.369 -0.595 -0.384 RESID 55 (V): 0.222 -0.380 -0.136 0.315 1.102 -0.132 RESID 56 (Q): -0.658 -0.689 -0.494 0.711 1.377 -0.254 RESID 57 (Q): 1.269 0.060 0.321 -0.375 -0.348 -0.136 RESID 58 (H): -0.353 0.779 -1.974 -2.536 3.699 0.560 RESID 59 (C): -1.920 0.456 1.631 -2.811 3.144 0.631 RESID 60 (P): ----- -0.306 ----- -0.100 -0.565 ----- RESID 61 (M): 0.264 0.122 -0.342 0.088 0.663 1.705 RESID 62 (C): -0.115 0.407 0.707 -0.416 3.304 0.397 RESID 63 (R): -2.093 -0.483 -0.025 2.180 -3.051 -0.258 RESID 64 (Q): 0.196 -0.228 -0.039 1.418 0.988 0.303 RESID 65 (E): -1.597 -0.081 1.031 1.314 0.952 0.036 RESID 66 (W): -2.096 0.113 0.506 -0.044 -0.668 0.120 RESID 67 (K): 0.183 0.004 0.081 0.990 1.861 -1.326 RESID 68 (F): -5.131 0.108 0.976 2.538 1.290 -0.074 RESID 69 (K): 0.748 -0.134 -0.577 0.050 0.204 0.628 DATA CS_STAT_INFO N RMS: 2.678 ppm Count: 63 Average Difference: 0.369 +/- 2.674 ppm DATA CS_STAT_INFO HA RMS: 0.387 ppm Count: 72 Average Difference: 0.145 +/- 0.361 ppm DATA CS_STAT_INFO C RMS: 1.072 ppm Count: 63 Average Difference: -0.351 +/- 1.021 ppm DATA CS_STAT_INFO CA RMS: 1.525 ppm Count: 68 Average Difference: -0.489 +/- 1.455 ppm DATA CS_STAT_INFO CB RMS: 1.495 ppm Count: 63 Average Difference: -0.587 +/- 1.386 ppm DATA CS_STAT_INFO HN RMS: 0.591 ppm Count: 63 Average Difference: -0.030 +/- 0.595 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.417 4.417 5.213 -0.796 RESID 2 (S): CA 58.322 58.322 57.625 0.697 RESID 2 (S): CB 64.169 64.169 65.824 -1.655 RESID 3 (V): N 121.214 121.214 120.865 0.349 RESID 3 (V): HA 4.046 4.046 4.420 -0.374 RESID 3 (V): C 175.879 175.879 174.882 0.997 RESID 3 (V): CA 62.138 62.138 61.410 0.729 RESID 3 (V): CB 32.958 32.958 33.885 -0.926 RESID 3 (V): H 8.170 8.170 8.286 -0.116 RESID 4 (A): N 127.312 127.312 127.446 -0.134 RESID 4 (A): HA 4.197 4.197 4.666 -0.469 RESID 4 (A): C 177.497 177.497 176.446 1.051 RESID 4 (A): CA 52.439 52.439 51.651 0.788 RESID 4 (A): CB 19.424 19.424 18.893 0.531 RESID 4 (A): H 8.294 8.294 8.419 -0.125 RESID 5 (N): N 117.674 117.674 122.877 -5.203 RESID 5 (N): HA 4.565 4.565 4.792 -0.227 RESID 5 (N): C 175.048 175.048 174.414 0.634 RESID 5 (N): CA 53.725 53.725 53.281 0.444 RESID 5 (N): CB 39.197 39.197 39.334 -0.138 RESID 5 (N): H 8.252 8.252 8.629 -0.377 RESID 6 (D): N 119.896 119.896 122.478 -2.582 RESID 6 (D): HA 4.520 4.520 4.763 -0.243 RESID 6 (D): C 176.269 176.269 176.359 -0.090 RESID 6 (D): CA 54.497 54.497 53.114 1.383 RESID 6 (D): CB 41.104 41.104 41.526 -0.423 RESID 6 (D): H 8.215 8.215 8.672 -0.457 RESID 7 (E): N 119.101 119.101 116.930 2.171 RESID 7 (E): HA 4.243 4.243 4.345 -0.102 RESID 7 (E): C 175.006 175.006 174.810 0.196 RESID 7 (E): CA 56.689 56.689 56.889 -0.200 RESID 7 (E): CB 30.379 30.379 29.077 1.302 RESID 7 (E): H 8.065 8.065 8.301 -0.236 RESID 8 (N): N 116.852 116.852 115.852 1.000 RESID 8 (N): HA 4.158 4.158 4.114 0.044 RESID 8 (N): C 172.706 172.706 175.049 -2.343 RESID 8 (N): CA 51.165 51.165 51.213 -0.048 RESID 8 (N): CB 40.702 40.702 39.938 0.764 RESID 8 (N): H 7.505 7.505 7.442 0.063 RESID 9 (C): N 122.855 122.855 120.586 2.269 RESID 9 (C): HA 3.794 3.794 3.806 -0.012 RESID 9 (C): C 178.370 178.370 176.410 1.960 RESID 9 (C): CA 59.552 59.552 60.453 -0.901 RESID 9 (C): CB 31.526 31.526 28.970 2.556 RESID 9 (C): H 7.614 7.614 7.613 0.001 RESID 10 (G): N 117.295 117.295 111.495 5.800 RESID 10 (G): C 174.111 174.111 174.867 -0.756 RESID 10 (G): CA 46.967 46.967 45.782 1.185 RESID 10 (G): H 9.235 9.235 7.864 1.371 RESID 11 (I): N 119.811 119.811 122.040 -2.229 RESID 11 (I): HA 3.809 3.809 4.194 -0.385 RESID 11 (I): C 176.121 176.121 176.821 -0.700 RESID 11 (I): CA 64.041 64.041 63.183 0.858 RESID 11 (I): CB 39.411 39.411 38.894 0.517 RESID 11 (I): H 8.285 8.285 7.644 0.641 RESID 12 (C): N 116.728 116.728 116.625 0.103 RESID 12 (C): HA 4.576 4.576 4.736 -0.160 RESID 12 (C): C 175.975 175.975 174.174 1.801 RESID 12 (C): CA 59.225 59.225 57.310 1.915 RESID 12 (C): CB 32.246 32.246 29.529 2.717 RESID 12 (C): H 7.607 7.607 7.879 -0.272 RESID 13 (R): N 116.073 116.073 118.102 -2.029 RESID 13 (R): HA 3.742 3.742 4.029 -0.287 RESID 13 (R): C 174.979 174.979 174.196 0.783 RESID 13 (R): CA 57.636 57.636 56.905 0.731 RESID 13 (R): CB 26.326 26.326 26.978 -0.652 RESID 13 (R): H 7.987 7.987 8.248 -0.261 RESID 14 (M): N 119.313 119.313 119.083 0.230 RESID 14 (M): HA 4.547 4.547 4.478 0.069 RESID 14 (M): C 176.143 176.143 175.431 0.712 RESID 14 (M): CA 54.208 54.208 54.505 -0.297 RESID 14 (M): CB 33.951 33.951 34.319 -0.368 RESID 14 (M): H 8.624 8.624 7.620 1.004 RESID 15 (A): N 122.683 122.683 129.544 -6.861 RESID 15 (A): HA 4.272 4.272 4.055 0.217 RESID 15 (A): C 180.117 180.117 178.298 1.819 RESID 15 (A): CA 52.346 52.346 52.002 0.344 RESID 15 (A): CB 19.487 19.487 19.407 0.080 RESID 15 (A): H 7.965 7.965 8.409 -0.444 RESID 16 (F): N 119.313 119.313 120.770 -1.457 RESID 16 (F): HA 4.041 4.041 4.203 -0.162 RESID 16 (F): C 176.423 176.423 175.799 0.624 RESID 16 (F): CA 59.130 59.130 58.014 1.116 RESID 16 (F): CB 38.390 38.390 38.521 -0.131 RESID 16 (F): H 8.095 8.095 8.265 -0.170 RESID 17 (N): N 112.313 112.313 117.407 -5.094 RESID 17 (N): HA 4.636 4.636 4.801 -0.165 RESID 17 (N): C 175.337 175.337 174.882 0.455 RESID 17 (N): CA 52.961 52.961 53.075 -0.114 RESID 17 (N): CB 37.174 37.174 38.283 -1.109 RESID 17 (N): H 7.823 7.823 8.138 -0.315 RESID 18 (G): N 107.742 107.742 107.765 -0.023 RESID 18 (G): C 173.759 173.759 172.648 1.111 RESID 18 (G): CA 44.464 44.464 44.687 -0.223 RESID 18 (G): H 7.579 7.579 7.846 -0.267 RESID 19 (C): N 117.050 117.050 117.721 -0.671 RESID 19 (C): HA 4.571 4.571 4.765 -0.194 RESID 19 (C): C 174.039 174.039 175.426 -1.387 RESID 19 (C): CA 58.433 58.433 56.743 1.690 RESID 19 (C): CB 30.681 30.681 29.502 1.179 RESID 19 (C): H 8.198 8.198 8.106 0.092 RESID 20 (C): N 123.923 123.923 122.458 1.465 RESID 20 (C): HA 4.011 4.011 4.283 -0.272 RESID 20 (C): C 173.736 173.736 174.819 -1.083 RESID 20 (C): CA 57.999 57.999 59.104 -1.105 RESID 20 (C): CB 28.205 28.205 26.491 1.714 RESID 20 (C): H 8.466 8.466 8.706 -0.240 RESID 21 (P): HA 4.029 4.029 4.319 -0.290 RESID 21 (P): CA 65.426 65.426 64.271 1.155 RESID 21 (P): CB 32.801 32.801 31.913 0.888 RESID 22 (D): N 117.053 117.053 118.387 -1.334 RESID 22 (D): HA 4.505 4.505 4.342 0.163 RESID 22 (D): C 176.501 176.501 176.392 0.109 RESID 22 (D): CA 55.017 55.017 55.187 -0.170 RESID 22 (D): CB 42.522 42.522 40.222 2.300 RESID 22 (D): H 8.395 8.395 8.390 0.005 RESID 23 (C): N 123.353 123.353 117.913 5.440 RESID 23 (C): HA 4.293 4.293 4.184 0.108 RESID 23 (C): C 175.214 175.214 175.360 -0.146 RESID 23 (C): CA 61.633 61.633 60.344 1.289 RESID 23 (C): CB 31.542 31.542 29.045 2.497 RESID 23 (C): H 7.246 7.246 7.933 -0.687 RESID 24 (K): N 117.539 117.539 124.577 -7.038 RESID 24 (K): HA 4.230 4.230 4.096 0.134 RESID 24 (K): C 177.106 177.106 175.900 1.206 RESID 24 (K): CA 56.921 56.921 56.319 0.602 RESID 24 (K): CB 34.615 34.615 31.640 2.975 RESID 24 (K): H 8.173 8.173 8.328 -0.155 RESID 25 (V): N 120.661 120.661 119.841 0.820 RESID 25 (V): HA 4.429 4.429 3.776 0.653 RESID 25 (V): C 174.027 174.027 175.423 -1.396 RESID 25 (V): CA 59.934 59.934 62.691 -2.757 RESID 25 (V): CB 33.507 33.507 30.419 3.088 RESID 25 (V): H 7.787 7.787 7.419 0.368 RESID 26 (P): HA 4.336 4.336 4.359 -0.023 RESID 26 (P): CA 63.279 63.279 63.494 -0.215 RESID 26 (P): CB 32.077 32.077 32.377 -0.300 RESID 27 (G): N 109.926 109.926 108.396 1.530 RESID 27 (G): C 175.169 175.169 172.870 2.299 RESID 27 (G): CA 45.042 45.042 45.083 -0.041 RESID 27 (G): H 8.569 8.569 7.606 0.963 RESID 28 (D): N 122.592 122.592 119.179 3.413 RESID 28 (D): HA 4.231 4.231 4.716 -0.485 RESID 28 (D): C 176.602 176.602 175.607 0.995 RESID 28 (D): CA 56.402 56.402 54.521 1.881 RESID 28 (D): CB 40.912 40.912 41.809 -0.897 RESID 28 (D): H 8.214 8.214 8.307 -0.093 RESID 29 (D): N 117.500 117.500 121.584 -4.084 RESID 29 (D): HA 4.447 4.447 4.823 -0.376 RESID 29 (D): C 175.505 175.505 175.586 -0.081 RESID 29 (D): CA 55.266 55.266 53.690 1.576 RESID 29 (D): CB 41.225 41.225 40.326 0.899 RESID 29 (D): H 8.271 8.271 8.313 -0.042 RESID 30 (C): N 124.470 124.470 122.805 1.665 RESID 30 (C): HA 4.390 4.390 4.983 -0.593 RESID 30 (C): C 171.755 171.755 173.230 -1.475 RESID 30 (C): CA 57.676 57.676 55.619 2.057 RESID 30 (C): CB 29.154 29.154 27.684 1.470 RESID 30 (C): H 7.912 7.912 8.494 -0.582 RESID 31 (P): HA 4.687 4.687 4.559 0.128 RESID 31 (P): CA 62.875 62.875 62.836 0.039 RESID 31 (P): CB 33.984 33.984 32.356 1.628 RESID 32 (L): N 120.023 120.023 115.675 4.348 RESID 32 (L): HA 4.716 4.716 4.595 0.121 RESID 32 (L): C 176.300 176.300 175.068 1.232 RESID 32 (L): CA 53.921 53.921 53.214 0.707 RESID 32 (L): CB 43.336 43.336 43.590 -0.254 RESID 32 (L): H 8.580 8.580 7.866 0.714 RESID 33 (V): N 116.217 116.217 118.531 -2.314 RESID 33 (V): HA 4.663 4.663 4.508 0.155 RESID 33 (V): C 171.374 171.374 173.893 -2.519 RESID 33 (V): CA 60.449 60.449 59.752 0.697 RESID 33 (V): CB 36.448 36.448 35.386 1.062 RESID 33 (V): H 8.594 8.594 8.073 0.521 RESID 34 (W): N 122.711 122.711 125.549 -2.838 RESID 34 (W): HA 5.339 5.339 5.105 0.234 RESID 34 (W): C 176.770 176.770 175.576 1.194 RESID 34 (W): CA 57.267 57.267 56.011 1.256 RESID 34 (W): CB 33.780 33.780 33.538 0.242 RESID 34 (W): H 8.756 8.756 8.706 0.050 RESID 35 (G): N 107.569 107.569 107.008 0.561 RESID 35 (G): C 177.397 177.397 173.800 3.597 RESID 35 (G): CA 44.070 44.070 44.135 -0.065 RESID 35 (G): H 8.857 8.857 8.440 0.417 RESID 36 (Q): N 122.723 122.723 118.363 4.360 RESID 36 (Q): HA 3.746 3.746 4.037 -0.291 RESID 36 (Q): C 176.445 176.445 176.132 0.313 RESID 36 (Q): CA 58.429 58.429 58.148 0.281 RESID 36 (Q): CB 27.631 27.631 28.617 -0.986 RESID 36 (Q): H 8.338 8.338 8.560 -0.222 RESID 37 (C): N 115.763 115.763 113.765 1.998 RESID 37 (C): HA 4.284 4.284 4.937 -0.653 RESID 37 (C): C 175.281 175.281 175.802 -0.521 RESID 37 (C): CA 58.395 58.395 55.643 2.752 RESID 37 (C): CB 31.143 31.143 31.427 -0.284 RESID 37 (C): H 7.622 7.622 7.609 0.013 RESID 38 (S): N 114.540 114.540 115.068 -0.528 RESID 38 (S): HA 4.004 4.004 4.161 -0.157 RESID 38 (S): C 173.389 173.389 174.197 -0.808 RESID 38 (S): CA 62.285 62.285 59.925 2.360 RESID 38 (S): H 7.716 7.716 8.512 -0.796 RESID 39 (H): N 121.947 121.947 121.524 0.423 RESID 39 (H): HA 4.444 4.444 4.422 0.022 RESID 39 (H): C 172.326 172.326 173.842 -1.516 RESID 39 (H): CA 61.320 61.320 56.855 4.465 RESID 39 (H): CB 31.523 31.523 29.620 1.903 RESID 39 (H): H 7.829 7.829 7.660 0.169 RESID 40 (C): N 121.859 121.859 124.009 -2.150 RESID 40 (C): HA 4.609 4.609 4.360 0.249 RESID 40 (C): C 171.900 171.900 172.483 -0.583 RESID 40 (C): CA 55.791 55.791 56.237 -0.446 RESID 40 (C): CB 28.964 28.964 27.986 0.978 RESID 40 (C): H 8.049 8.049 8.642 -0.593 RESID 41 (F): N 120.690 120.690 121.812 -1.122 RESID 41 (F): HA 5.177 5.177 4.607 0.570 RESID 41 (F): C 176.613 176.613 174.785 1.828 RESID 41 (F): CA 56.033 56.033 56.235 -0.202 RESID 41 (F): CB 45.760 45.760 43.574 2.186 RESID 41 (F): H 8.368 8.368 8.462 -0.094 RESID 42 (H): N 117.057 117.057 122.965 -5.908 RESID 42 (H): HA 4.669 4.669 4.335 0.334 RESID 42 (H): C 177.464 177.464 176.489 0.975 RESID 42 (H): CA 60.425 60.425 57.728 2.697 RESID 42 (H): CB 29.740 29.740 29.511 0.229 RESID 42 (H): H 8.384 8.384 8.907 -0.523 RESID 43 (M): N 128.543 128.543 125.947 2.596 RESID 43 (M): HA 3.965 3.965 4.006 -0.041 RESID 43 (M): C 177.845 177.845 177.530 0.315 RESID 43 (M): CA 59.209 59.209 60.606 -1.397 RESID 43 (M): CB 33.009 33.009 32.737 0.272 RESID 43 (M): H 9.439 9.439 8.504 0.935 RESID 44 (H): N 116.500 116.500 117.195 -0.695 RESID 44 (H): HA 4.256 4.256 4.203 0.053 RESID 44 (H): C 178.405 178.405 177.739 0.666 RESID 44 (H): CA 58.793 58.793 59.102 -0.309 RESID 44 (H): CB 32.747 32.747 29.147 3.600 RESID 44 (H): H 9.747 9.747 7.916 1.831 RESID 45 (C): N 115.950 115.950 117.378 -1.428 RESID 45 (C): HA 4.000 4.000 4.153 -0.153 RESID 45 (C): C 177.957 177.957 176.818 1.139 RESID 45 (C): CA 62.923 62.923 63.402 -0.479 RESID 45 (C): CB 29.102 29.102 26.403 2.699 RESID 45 (C): H 6.845 6.845 8.302 -1.457 RESID 46 (I): N 119.362 119.362 121.648 -2.286 RESID 46 (I): HA 3.665 3.665 3.721 -0.056 RESID 46 (I): C 176.613 176.613 177.543 -0.930 RESID 46 (I): CA 60.242 60.242 64.460 -4.218 RESID 46 (I): CB 37.319 37.319 37.692 -0.373 RESID 46 (I): H 7.816 7.816 8.052 -0.236 RESID 47 (L): N 122.180 122.180 120.401 1.779 RESID 47 (L): HA 3.873 3.873 4.190 -0.317 RESID 47 (L): C 179.726 179.726 178.975 0.751 RESID 47 (L): CA 58.633 58.633 59.081 -0.448 RESID 47 (L): CB 41.123 41.123 41.924 -0.801 RESID 47 (L): H 8.266 8.266 8.655 -0.389 RESID 48 (K): N 118.251 118.251 118.363 -0.112 RESID 48 (K): HA 3.864 3.864 4.281 -0.417 RESID 48 (K): C 179.423 179.423 178.604 0.819 RESID 48 (K): CA 59.987 59.987 59.697 0.290 RESID 48 (K): CB 32.765 32.765 32.042 0.723 RESID 48 (K): H 7.147 7.147 8.438 -1.291 RESID 49 (W): N 120.745 120.745 120.893 -0.148 RESID 49 (W): HA 4.080 4.080 4.386 -0.306 RESID 49 (W): C 178.147 178.147 177.704 0.443 RESID 49 (W): CA 60.545 60.545 60.464 0.081 RESID 49 (W): CB 29.415 29.415 29.235 0.180 RESID 49 (W): H 7.709 7.709 7.683 0.026 RESID 50 (L): N 117.236 117.236 117.133 0.103 RESID 50 (L): HA 3.605 3.605 3.619 -0.014 RESID 50 (L): C 179.658 179.658 176.753 2.905 RESID 50 (L): CA 57.330 57.330 55.055 2.275 RESID 50 (L): CB 41.416 41.416 42.101 -0.685 RESID 50 (L): H 8.512 8.512 7.864 0.648 RESID 51 (H): N 115.650 115.650 117.614 -1.964 RESID 51 (H): HA 4.274 4.274 4.479 -0.205 RESID 51 (H): C 175.942 175.942 176.180 -0.238 RESID 51 (H): CA 57.320 57.320 57.557 -0.237 RESID 51 (H): CB 29.487 29.487 30.486 -0.999 RESID 51 (H): H 7.713 7.713 8.310 -0.597 RESID 52 (A): N 119.779 119.779 122.113 -2.334 RESID 52 (A): HA 4.023 4.023 4.184 -0.161 RESID 52 (A): C 177.834 177.834 177.484 0.350 RESID 52 (A): CA 52.865 52.865 53.696 -0.831 RESID 52 (A): CB 18.951 18.951 19.170 -0.219 RESID 52 (A): H 7.191 7.191 7.842 -0.651 RESID 53 (Q): N 117.047 117.047 117.423 -0.376 RESID 53 (Q): HA 3.933 3.933 4.457 -0.524 RESID 53 (Q): C 175.998 175.998 175.384 0.614 RESID 53 (Q): CA 55.482 55.482 55.050 0.432 RESID 53 (Q): CB 28.887 28.887 30.628 -1.741 RESID 53 (Q): H 7.317 7.317 8.169 -0.852 RESID 54 (Q): N 118.463 118.463 119.461 -0.998 RESID 54 (Q): HA 3.989 3.989 4.243 -0.254 RESID 54 (Q): C 176.300 176.300 175.913 0.387 RESID 54 (Q): CA 57.314 57.314 55.752 1.562 RESID 54 (Q): CB 28.823 28.823 28.714 0.109 RESID 54 (Q): H 7.949 7.949 8.455 -0.506 RESID 55 (V): N 116.755 116.755 116.323 0.432 RESID 55 (V): HA 3.884 3.884 3.933 -0.049 RESID 55 (V): C 175.774 175.774 175.805 -0.031 RESID 55 (V): CA 63.210 63.210 62.176 1.034 RESID 55 (V): CB 32.870 32.870 31.805 1.065 RESID 55 (V): H 7.801 7.801 7.366 0.435 RESID 56 (Q): N 120.192 120.192 120.628 -0.436 RESID 56 (Q): HA 4.117 4.117 4.158 -0.041 RESID 56 (Q): C 175.236 175.236 176.263 -1.027 RESID 56 (Q): CA 55.697 55.697 57.056 -1.359 RESID 56 (Q): CB 29.319 29.319 28.594 0.725 RESID 56 (Q): H 8.018 8.018 8.354 -0.336 RESID 57 (Q): N 121.276 121.276 122.215 -0.939 RESID 57 (Q): HA 4.204 4.204 4.079 0.125 RESID 57 (Q): C 175.819 175.819 175.573 0.246 RESID 57 (Q): CA 55.617 55.617 56.307 -0.690 RESID 57 (Q): CB 29.094 29.094 28.351 0.743 RESID 57 (Q): H 8.471 8.471 8.651 -0.180 RESID 58 (H): N 120.001 120.001 118.863 1.138 RESID 58 (H): HA 5.174 5.174 4.446 0.728 RESID 58 (H): C 173.636 173.636 176.234 -2.598 RESID 58 (H): CA 54.353 54.353 57.847 -3.494 RESID 58 (H): CB 33.057 33.057 30.168 2.889 RESID 58 (H): H 8.366 8.366 8.119 0.247 RESID 59 (C): N 121.924 121.924 118.613 3.311 RESID 59 (C): HA 4.442 4.442 4.435 0.007 RESID 59 (C): C 176.334 176.334 175.199 1.135 RESID 59 (C): CA 56.772 56.772 59.173 -2.401 RESID 59 (C): CB 32.642 32.642 28.499 4.143 RESID 59 (C): H 9.035 9.035 8.296 0.739 RESID 60 (P): HA 3.813 3.813 4.456 -0.643 RESID 60 (P): CA 64.661 64.661 64.723 -0.062 RESID 60 (P): CB 30.659 30.659 30.977 -0.318 RESID 61 (M): N 117.676 117.676 114.884 2.792 RESID 61 (M): HA 4.317 4.317 4.575 -0.258 RESID 61 (M): C 177.117 177.117 175.864 1.253 RESID 61 (M): CA 56.408 56.408 55.621 0.787 RESID 61 (M): CB 32.551 32.551 32.505 0.046 RESID 61 (M): H 9.135 9.135 7.282 1.853 RESID 62 (C): N 117.214 117.214 118.230 -1.016 RESID 62 (C): HA 4.874 4.874 4.380 0.494 RESID 62 (C): C 175.740 175.740 175.504 0.236 RESID 62 (C): CA 58.273 58.273 58.812 -0.539 RESID 62 (C): CB 32.776 32.776 29.853 2.923 RESID 62 (C): H 8.011 8.011 7.936 0.075 RESID 63 (R): N 116.555 116.555 118.976 -2.421 RESID 63 (R): HA 3.925 3.925 4.375 -0.450 RESID 63 (R): C 175.326 175.326 176.185 -0.859 RESID 63 (R): CA 58.073 58.073 56.725 1.348 RESID 63 (R): CB 27.136 27.136 30.347 -3.211 RESID 63 (R): H 8.086 8.086 8.470 -0.384 RESID 64 (Q): N 118.932 118.932 119.703 -0.771 RESID 64 (Q): HA 4.259 4.259 4.257 0.002 RESID 64 (Q): C 176.054 176.054 175.892 0.162 RESID 64 (Q): CA 56.316 56.316 55.784 0.532 RESID 64 (Q): CB 30.083 30.083 28.495 1.588 RESID 64 (Q): H 8.003 8.003 7.884 0.119 RESID 65 (E): N 122.038 122.038 122.136 -0.098 RESID 65 (E): HA 4.003 4.003 3.823 0.180 RESID 65 (E): C 176.781 176.781 176.478 0.303 RESID 65 (E): CA 57.682 57.682 56.839 0.843 RESID 65 (E): CB 29.900 29.900 29.636 0.264 RESID 65 (E): H 8.657 8.657 8.607 0.050 RESID 66 (W): N 125.730 125.730 128.220 -2.490 RESID 66 (W): HA 4.404 4.404 4.270 0.134 RESID 66 (W): C 175.460 175.460 175.086 0.374 RESID 66 (W): CA 57.625 57.625 57.506 0.119 RESID 66 (W): CB 29.358 29.358 29.897 -0.539 RESID 66 (W): H 8.499 8.499 8.081 0.418 RESID 67 (K): N 127.396 127.396 126.942 0.454 RESID 67 (K): HA 4.018 4.018 4.123 -0.105 RESID 67 (K): C 175.180 175.180 174.901 0.279 RESID 67 (K): CA 54.514 54.514 53.838 0.676 RESID 67 (K): CB 36.231 36.231 34.392 1.839 RESID 67 (K): H 6.930 6.930 8.645 -1.715 RESID 68 (F): N 121.511 121.511 127.113 -5.602 RESID 68 (F): HA 4.108 4.108 3.952 0.156 RESID 68 (F): C 176.613 176.613 175.499 1.114 RESID 68 (F): CA 59.961 59.961 57.834 2.127 RESID 68 (F): CB 39.262 39.262 37.382 1.880 RESID 68 (F): H 8.430 8.430 8.524 -0.094 RESID 69 (K): N 124.210 124.210 122.121 2.089 RESID 69 (K): HA 3.995 3.995 4.018 -0.023 RESID 69 (K): C 175.651 175.651 176.140 -0.489 RESID 69 (K): CA 57.320 57.320 57.280 0.040 RESID 69 (K): CB 33.361 33.361 33.541 -0.180 RESID 69 (K): H 8.738 8.738 7.983 0.755 N HA C CA CB H RESID 3 (V): 0.349 -0.374 0.997 0.729 -0.926 -0.116 RESID 4 (A): -0.134 -0.469 1.051 0.788 0.531 -0.125 RESID 5 (N): -5.203 -0.227 0.634 0.444 -0.138 -0.377 RESID 6 (D): -2.582 -0.243 -0.090 1.383 -0.423 -0.457 RESID 7 (E): 2.171 -0.102 0.196 -0.200 1.302 -0.236 RESID 8 (N): 1.000 0.044 -2.343 -0.048 0.764 0.063 RESID 9 (C): 2.269 -0.012 1.960 -0.901 2.556 0.001 RESID 10 (G): 5.800 ----- -0.756 1.185 ----- 1.371 RESID 11 (I): -2.229 -0.385 -0.700 0.858 0.517 0.641 RESID 12 (C): 0.103 -0.160 1.801 1.915 2.717 -0.272 RESID 13 (R): -2.029 -0.287 0.783 0.731 -0.652 -0.261 RESID 14 (M): 0.230 0.069 0.712 -0.297 -0.368 1.004 RESID 15 (A): -6.861 0.217 1.819 0.344 0.080 -0.444 RESID 16 (F): -1.457 -0.162 0.624 1.116 -0.131 -0.170 RESID 17 (N): -5.094 -0.165 0.455 -0.114 -1.109 -0.315 RESID 18 (G): -0.023 ----- 1.111 -0.223 ----- -0.267 RESID 19 (C): -0.671 -0.194 -1.387 1.690 1.179 0.092 RESID 20 (C): 1.465 -0.272 -1.083 -1.105 1.714 -0.240 RESID 21 (P): ----- -0.290 ----- 1.155 0.888 ----- RESID 22 (D): -1.334 0.163 0.109 -0.170 2.300 0.005 RESID 23 (C): 5.440 0.108 -0.146 1.289 2.497 -0.687 RESID 24 (K): -7.038 0.134 1.206 0.602 2.975 -0.155 RESID 25 (V): 0.820 0.653 -1.396 -2.757 3.088 0.368 RESID 26 (P): ----- -0.023 ----- -0.215 -0.300 ----- RESID 27 (G): 1.530 ----- 2.299 -0.041 ----- 0.963 RESID 28 (D): 3.413 -0.485 0.995 1.881 -0.897 -0.093 RESID 29 (D): -4.084 -0.376 -0.081 1.576 0.899 -0.042 RESID 30 (C): 1.665 -0.593 -1.475 2.057 1.470 -0.582 RESID 31 (P): ----- 0.128 ----- 0.039 1.628 ----- RESID 32 (L): 4.348 0.121 1.232 0.707 -0.254 0.714 RESID 33 (V): -2.314 0.155 -2.519 0.697 1.062 0.521 RESID 34 (W): -2.838 0.234 1.194 1.256 0.242 0.050 RESID 35 (G): 0.561 ----- 3.597 -0.065 ----- 0.417 RESID 36 (Q): 4.360 -0.291 0.313 0.281 -0.986 -0.222 RESID 37 (C): 1.998 -0.653 -0.521 2.752 -0.284 0.013 RESID 38 (S): -0.528 -0.157 -0.808 2.360 ----- -0.796 RESID 39 (H): 0.423 0.022 -1.516 4.465 1.903 0.169 RESID 40 (C): -2.150 0.249 -0.583 -0.446 0.978 -0.593 RESID 41 (F): -1.122 0.570 1.828 -0.202 2.186 -0.094 RESID 42 (H): -5.908 0.334 0.975 2.697 0.229 -0.523 RESID 43 (M): 2.596 -0.041 0.315 -1.397 0.272 0.935 RESID 44 (H): -0.695 0.053 0.666 -0.309 3.600 1.831 RESID 45 (C): -1.428 -0.153 1.139 -0.479 2.699 -1.457 RESID 46 (I): -2.286 -0.056 -0.930 -4.218 -0.373 -0.236 RESID 47 (L): 1.779 -0.317 0.751 -0.448 -0.801 -0.389 RESID 48 (K): -0.112 -0.417 0.819 0.290 0.723 -1.291 RESID 49 (W): -0.148 -0.306 0.443 0.081 0.180 0.026 RESID 50 (L): 0.103 -0.014 2.905 2.275 -0.685 0.648 RESID 51 (H): -1.964 -0.205 -0.238 -0.237 -0.999 -0.597 RESID 52 (A): -2.334 -0.161 0.350 -0.831 -0.219 -0.651 RESID 53 (Q): -0.376 -0.524 0.614 0.432 -1.741 -0.852 RESID 54 (Q): -0.998 -0.254 0.387 1.562 0.109 -0.506 RESID 55 (V): 0.432 -0.049 -0.031 1.034 1.065 0.435 RESID 56 (Q): -0.436 -0.041 -1.027 -1.359 0.725 -0.336 RESID 57 (Q): -0.939 0.125 0.246 -0.690 0.743 -0.180 RESID 58 (H): 1.138 0.728 -2.598 -3.494 2.889 0.247 RESID 59 (C): 3.311 0.007 1.135 -2.401 4.143 0.739 RESID 60 (P): ----- -0.643 ----- -0.062 -0.318 ----- RESID 61 (M): 2.792 -0.258 1.253 0.787 0.046 1.853 RESID 62 (C): -1.016 0.494 0.236 -0.539 2.923 0.075 RESID 63 (R): -2.421 -0.450 -0.859 1.348 -3.211 -0.384 RESID 64 (Q): -0.771 0.002 0.162 0.532 1.588 0.119 RESID 65 (E): -0.098 0.180 0.303 0.843 0.264 0.050 RESID 66 (W): -2.490 0.134 0.374 0.119 -0.539 0.418 RESID 67 (K): 0.454 -0.105 0.279 0.676 1.839 -1.715 RESID 68 (F): -5.602 0.156 1.114 2.127 1.880 -0.094 RESID 69 (K): 2.089 -0.023 -0.489 0.040 -0.180 0.755 DATA CS_STAT_INFO N RMS: 2.750 ppm Count: 63 Average Difference: 0.398 +/- 2.742 ppm DATA CS_STAT_INFO HA RMS: 0.391 ppm Count: 72 Average Difference: 0.129 +/- 0.372 ppm DATA CS_STAT_INFO C RMS: 1.223 ppm Count: 63 Average Difference: -0.283 +/- 1.199 ppm DATA CS_STAT_INFO CA RMS: 1.435 ppm Count: 68 Average Difference: -0.362 +/- 1.399 ppm DATA CS_STAT_INFO CB RMS: 1.585 ppm Count: 63 Average Difference: -0.670 +/- 1.448 ppm DATA CS_STAT_INFO HN RMS: 0.657 ppm Count: 63 Average Difference: 0.020 +/- 0.662 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.417 4.417 4.509 -0.092 RESID 2 (S): CA 58.322 58.322 58.770 -0.448 RESID 2 (S): CB 64.169 64.169 63.502 0.666 RESID 3 (V): N 121.214 121.214 121.960 -0.746 RESID 3 (V): HA 4.046 4.046 4.184 -0.138 RESID 3 (V): C 175.879 175.879 174.905 0.974 RESID 3 (V): CA 62.138 62.138 61.505 0.633 RESID 3 (V): CB 32.958 32.958 32.837 0.121 RESID 3 (V): H 8.170 8.170 7.760 0.410 RESID 4 (A): N 127.312 127.312 129.773 -2.461 RESID 4 (A): HA 4.197 4.197 4.630 -0.433 RESID 4 (A): C 177.497 177.497 176.324 1.173 RESID 4 (A): CA 52.439 52.439 51.343 1.096 RESID 4 (A): CB 19.424 19.424 20.549 -1.125 RESID 4 (A): H 8.294 8.294 8.295 -0.001 RESID 5 (N): N 117.674 117.674 119.473 -1.799 RESID 5 (N): HA 4.565 4.565 4.781 -0.216 RESID 5 (N): C 175.048 175.048 174.058 0.990 RESID 5 (N): CA 53.725 53.725 53.197 0.528 RESID 5 (N): CB 39.197 39.197 39.786 -0.589 RESID 5 (N): H 8.252 8.252 8.541 -0.289 RESID 6 (D): N 119.896 119.896 121.507 -1.611 RESID 6 (D): HA 4.520 4.520 4.720 -0.200 RESID 6 (D): C 176.269 176.269 175.987 0.282 RESID 6 (D): CA 54.497 54.497 53.690 0.808 RESID 6 (D): CB 41.104 41.104 41.868 -0.764 RESID 6 (D): H 8.215 8.215 8.768 -0.553 RESID 7 (E): N 119.101 119.101 118.957 0.144 RESID 7 (E): HA 4.243 4.243 4.368 -0.125 RESID 7 (E): C 175.006 175.006 174.779 0.227 RESID 7 (E): CA 56.689 56.689 56.197 0.492 RESID 7 (E): CB 30.379 30.379 28.918 1.461 RESID 7 (E): H 8.065 8.065 8.239 -0.174 RESID 8 (N): N 116.852 116.852 115.043 1.809 RESID 8 (N): HA 4.158 4.158 4.653 -0.495 RESID 8 (N): C 172.706 172.706 174.420 -1.714 RESID 8 (N): CA 51.165 51.165 50.927 0.238 RESID 8 (N): CB 40.702 40.702 40.908 -0.206 RESID 8 (N): H 7.505 7.505 7.408 0.097 RESID 9 (C): N 122.855 122.855 119.324 3.531 RESID 9 (C): HA 3.794 3.794 3.725 0.069 RESID 9 (C): C 178.370 178.370 176.377 1.993 RESID 9 (C): CA 59.552 59.552 59.486 0.066 RESID 9 (C): CB 31.526 31.526 28.623 2.903 RESID 9 (C): H 7.614 7.614 7.847 -0.233 RESID 10 (G): N 117.295 117.295 109.024 8.271 RESID 10 (G): C 174.111 174.111 174.400 -0.289 RESID 10 (G): CA 46.967 46.967 45.484 1.483 RESID 10 (G): H 9.235 9.235 7.527 1.708 RESID 11 (I): N 119.811 119.811 118.835 0.976 RESID 11 (I): HA 3.809 3.809 4.441 -0.632 RESID 11 (I): C 176.121 176.121 176.376 -0.255 RESID 11 (I): CA 64.041 64.041 62.806 1.235 RESID 11 (I): CB 39.411 39.411 39.196 0.215 RESID 11 (I): H 8.285 8.285 7.375 0.910 RESID 12 (C): N 116.728 116.728 117.529 -0.801 RESID 12 (C): HA 4.576 4.576 4.722 -0.146 RESID 12 (C): C 175.975 175.975 173.977 1.998 RESID 12 (C): CA 59.225 59.225 58.440 0.785 RESID 12 (C): CB 32.246 32.246 29.045 3.201 RESID 12 (C): H 7.607 7.607 7.747 -0.140 RESID 13 (R): N 116.073 116.073 118.120 -2.047 RESID 13 (R): HA 3.742 3.742 4.009 -0.267 RESID 13 (R): C 174.979 174.979 174.186 0.793 RESID 13 (R): CA 57.636 57.636 56.981 0.655 RESID 13 (R): CB 26.326 26.326 27.579 -1.253 RESID 13 (R): H 7.987 7.987 7.967 0.020 RESID 14 (M): N 119.313 119.313 118.829 0.484 RESID 14 (M): HA 4.547 4.547 4.562 -0.015 RESID 14 (M): C 176.143 176.143 174.481 1.662 RESID 14 (M): CA 54.208 54.208 53.678 0.529 RESID 14 (M): CB 33.951 33.951 36.187 -2.236 RESID 14 (M): H 8.624 8.624 7.652 0.972 RESID 15 (A): N 122.683 122.683 120.585 2.098 RESID 15 (A): HA 4.272 4.272 4.469 -0.197 RESID 15 (A): C 180.117 180.117 178.312 1.805 RESID 15 (A): CA 52.346 52.346 50.157 2.189 RESID 15 (A): CB 19.487 19.487 19.997 -0.510 RESID 15 (A): H 7.965 7.965 8.360 -0.395 RESID 16 (F): N 119.313 119.313 123.255 -3.942 RESID 16 (F): HA 4.041 4.041 4.179 -0.138 RESID 16 (F): C 176.423 176.423 176.437 -0.014 RESID 16 (F): CA 59.130 59.130 60.050 -0.920 RESID 16 (F): CB 38.390 38.390 38.688 -0.298 RESID 16 (F): H 8.095 8.095 7.847 0.248 RESID 17 (N): N 112.313 112.313 116.519 -4.206 RESID 17 (N): HA 4.636 4.636 4.874 -0.238 RESID 17 (N): C 175.337 175.337 175.004 0.333 RESID 17 (N): CA 52.961 52.961 53.504 -0.543 RESID 17 (N): CB 37.174 37.174 38.899 -1.725 RESID 17 (N): H 7.823 7.823 8.188 -0.365 RESID 18 (G): N 107.742 107.742 108.858 -1.116 RESID 18 (G): C 173.759 173.759 172.360 1.399 RESID 18 (G): CA 44.464 44.464 45.088 -0.624 RESID 18 (G): H 7.579 7.579 8.437 -0.858 RESID 19 (C): N 117.050 117.050 116.801 0.249 RESID 19 (C): HA 4.571 4.571 5.061 -0.490 RESID 19 (C): C 174.039 174.039 172.661 1.378 RESID 19 (C): CA 58.433 58.433 55.793 2.640 RESID 19 (C): CB 30.681 30.681 30.271 0.410 RESID 19 (C): H 8.198 8.198 8.099 0.099 RESID 20 (C): N 123.923 123.923 118.616 5.307 RESID 20 (C): HA 4.011 4.011 4.594 -0.583 RESID 20 (C): C 173.736 173.736 174.121 -0.385 RESID 20 (C): CA 57.999 57.999 55.420 2.579 RESID 20 (C): CB 28.205 28.205 28.085 0.120 RESID 20 (C): H 8.466 8.466 8.237 0.229 RESID 21 (P): HA 4.029 4.029 4.313 -0.284 RESID 21 (P): CA 65.426 65.426 64.753 0.673 RESID 21 (P): CB 32.801 32.801 32.244 0.557 RESID 22 (D): N 117.053 117.053 118.385 -1.332 RESID 22 (D): HA 4.505 4.505 4.615 -0.110 RESID 22 (D): C 176.501 176.501 176.350 0.151 RESID 22 (D): CA 55.017 55.017 54.774 0.243 RESID 22 (D): CB 42.522 42.522 40.406 2.116 RESID 22 (D): H 8.395 8.395 8.423 -0.028 RESID 23 (C): N 123.353 123.353 119.112 4.241 RESID 23 (C): HA 4.293 4.293 4.201 0.092 RESID 23 (C): C 175.214 175.214 174.763 0.451 RESID 23 (C): CA 61.633 61.633 60.091 1.542 RESID 23 (C): CB 31.542 31.542 28.820 2.722 RESID 23 (C): H 7.246 7.246 7.811 -0.565 RESID 24 (K): N 117.539 117.539 128.101 -10.562 RESID 24 (K): HA 4.230 4.230 4.365 -0.135 RESID 24 (K): C 177.106 177.106 175.968 1.138 RESID 24 (K): CA 56.921 56.921 56.563 0.358 RESID 24 (K): CB 34.615 34.615 32.647 1.968 RESID 24 (K): H 8.173 8.173 8.414 -0.241 RESID 25 (V): N 120.661 120.661 122.758 -2.097 RESID 25 (V): HA 4.429 4.429 3.893 0.536 RESID 25 (V): C 174.027 174.027 175.271 -1.244 RESID 25 (V): CA 59.934 59.934 61.999 -2.065 RESID 25 (V): CB 33.507 33.507 32.330 1.177 RESID 25 (V): H 7.787 7.787 7.764 0.023 RESID 26 (P): HA 4.336 4.336 4.419 -0.083 RESID 26 (P): CA 63.279 63.279 63.589 -0.310 RESID 26 (P): CB 32.077 32.077 32.251 -0.174 RESID 27 (G): N 109.926 109.926 109.343 0.583 RESID 27 (G): C 175.169 175.169 175.920 -0.751 RESID 27 (G): CA 45.042 45.042 45.195 -0.153 RESID 27 (G): H 8.569 8.569 8.111 0.458 RESID 28 (D): N 122.592 122.592 123.752 -1.160 RESID 28 (D): HA 4.231 4.231 4.293 -0.062 RESID 28 (D): C 176.602 176.602 176.611 -0.009 RESID 28 (D): CA 56.402 56.402 56.145 0.257 RESID 28 (D): CB 40.912 40.912 40.440 0.472 RESID 28 (D): H 8.214 8.214 8.261 -0.047 RESID 29 (D): N 117.500 117.500 119.359 -1.859 RESID 29 (D): HA 4.447 4.447 4.366 0.081 RESID 29 (D): C 175.505 175.505 177.181 -1.676 RESID 29 (D): CA 55.266 55.266 55.387 -0.121 RESID 29 (D): CB 41.225 41.225 40.330 0.895 RESID 29 (D): H 8.271 8.271 8.295 -0.024 RESID 30 (C): N 124.470 124.470 119.710 4.760 RESID 30 (C): HA 4.390 4.390 4.309 0.080 RESID 30 (C): C 171.755 171.755 173.977 -2.222 RESID 30 (C): CA 57.676 57.676 58.091 -0.415 RESID 30 (C): CB 29.154 29.154 25.758 3.396 RESID 30 (C): H 7.912 7.912 8.269 -0.357 RESID 31 (P): HA 4.687 4.687 4.490 0.197 RESID 31 (P): CA 62.875 62.875 62.844 0.031 RESID 31 (P): CB 33.984 33.984 32.439 1.545 RESID 32 (L): N 120.023 120.023 116.905 3.118 RESID 32 (L): HA 4.716 4.716 4.588 0.128 RESID 32 (L): C 176.300 176.300 175.708 0.592 RESID 32 (L): CA 53.921 53.921 53.697 0.224 RESID 32 (L): CB 43.336 43.336 43.339 -0.003 RESID 32 (L): H 8.580 8.580 7.890 0.690 RESID 33 (V): N 116.217 116.217 117.367 -1.150 RESID 33 (V): HA 4.663 4.663 4.449 0.214 RESID 33 (V): C 171.374 171.374 174.610 -3.236 RESID 33 (V): CA 60.449 60.449 61.117 -0.668 RESID 33 (V): CB 36.448 36.448 34.058 2.390 RESID 33 (V): H 8.594 8.594 8.411 0.183 RESID 34 (W): N 122.711 122.711 124.948 -2.237 RESID 34 (W): HA 5.339 5.339 5.133 0.206 RESID 34 (W): C 176.770 176.770 175.909 0.861 RESID 34 (W): CA 57.267 57.267 55.726 1.541 RESID 34 (W): CB 33.780 33.780 33.401 0.379 RESID 34 (W): H 8.756 8.756 8.416 0.340 RESID 35 (G): N 107.569 107.569 107.313 0.256 RESID 35 (G): C 177.397 177.397 173.796 3.601 RESID 35 (G): CA 44.070 44.070 44.056 0.014 RESID 35 (G): H 8.857 8.857 8.625 0.232 RESID 36 (Q): N 122.723 122.723 119.101 3.622 RESID 36 (Q): HA 3.746 3.746 4.053 -0.307 RESID 36 (Q): C 176.445 176.445 176.059 0.386 RESID 36 (Q): CA 58.429 58.429 58.119 0.310 RESID 36 (Q): CB 27.631 27.631 28.380 -0.749 RESID 36 (Q): H 8.338 8.338 8.577 -0.239 RESID 37 (C): N 115.763 115.763 114.316 1.447 RESID 37 (C): HA 4.284 4.284 4.884 -0.600 RESID 37 (C): C 175.281 175.281 175.699 -0.418 RESID 37 (C): CA 58.395 58.395 55.772 2.623 RESID 37 (C): CB 31.143 31.143 31.115 0.028 RESID 37 (C): H 7.622 7.622 7.681 -0.059 RESID 38 (S): N 114.540 114.540 116.144 -1.604 RESID 38 (S): HA 4.004 4.004 4.183 -0.179 RESID 38 (S): C 173.389 173.389 174.301 -0.912 RESID 38 (S): CA 62.285 62.285 60.817 1.468 RESID 38 (S): H 7.716 7.716 8.457 -0.741 RESID 39 (H): N 121.947 121.947 121.230 0.717 RESID 39 (H): HA 4.444 4.444 4.373 0.071 RESID 39 (H): C 172.326 172.326 173.336 -1.010 RESID 39 (H): CA 61.320 61.320 57.036 4.284 RESID 39 (H): CB 31.523 31.523 29.721 1.802 RESID 39 (H): H 7.829 7.829 8.327 -0.498 RESID 40 (C): N 121.859 121.859 124.107 -2.248 RESID 40 (C): HA 4.609 4.609 4.729 -0.120 RESID 40 (C): C 171.900 171.900 172.744 -0.844 RESID 40 (C): CA 55.791 55.791 55.642 0.148 RESID 40 (C): CB 28.964 28.964 28.102 0.862 RESID 40 (C): H 8.049 8.049 8.695 -0.646 RESID 41 (F): N 120.690 120.690 121.677 -0.987 RESID 41 (F): HA 5.177 5.177 4.585 0.592 RESID 41 (F): C 176.613 176.613 174.783 1.830 RESID 41 (F): CA 56.033 56.033 55.608 0.425 RESID 41 (F): CB 45.760 45.760 43.598 2.162 RESID 41 (F): H 8.368 8.368 8.609 -0.241 RESID 42 (H): N 117.057 117.057 121.169 -4.112 RESID 42 (H): HA 4.669 4.669 4.474 0.195 RESID 42 (H): C 177.464 177.464 175.435 2.029 RESID 42 (H): CA 60.425 60.425 57.128 3.297 RESID 42 (H): CB 29.740 29.740 29.804 -0.064 RESID 42 (H): H 8.384 8.384 7.826 0.558 RESID 43 (M): N 128.543 128.543 126.011 2.532 RESID 43 (M): HA 3.965 3.965 4.022 -0.057 RESID 43 (M): C 177.845 177.845 177.411 0.434 RESID 43 (M): CA 59.209 59.209 60.314 -1.105 RESID 43 (M): CB 33.009 33.009 32.678 0.331 RESID 43 (M): H 9.439 9.439 8.425 1.014 RESID 44 (H): N 116.500 116.500 118.003 -1.503 RESID 44 (H): HA 4.256 4.256 4.192 0.064 RESID 44 (H): C 178.405 178.405 177.880 0.525 RESID 44 (H): CA 58.793 58.793 59.176 -0.383 RESID 44 (H): CB 32.747 32.747 29.149 3.598 RESID 44 (H): H 9.747 9.747 8.078 1.669 RESID 45 (C): N 115.950 115.950 116.794 -0.844 RESID 45 (C): HA 4.000 4.000 4.204 -0.204 RESID 45 (C): C 177.957 177.957 176.928 1.029 RESID 45 (C): CA 62.923 62.923 63.315 -0.392 RESID 45 (C): CB 29.102 29.102 26.691 2.411 RESID 45 (C): H 6.845 6.845 8.183 -1.338 RESID 46 (I): N 119.362 119.362 121.074 -1.712 RESID 46 (I): HA 3.665 3.665 3.650 0.016 RESID 46 (I): C 176.613 176.613 177.733 -1.120 RESID 46 (I): CA 60.242 60.242 64.609 -4.367 RESID 46 (I): CB 37.319 37.319 37.811 -0.492 RESID 46 (I): H 7.816 7.816 7.880 -0.064 RESID 47 (L): N 122.180 122.180 120.291 1.889 RESID 47 (L): HA 3.873 3.873 4.206 -0.333 RESID 47 (L): C 179.726 179.726 178.981 0.745 RESID 47 (L): CA 58.633 58.633 59.099 -0.466 RESID 47 (L): CB 41.123 41.123 41.965 -0.842 RESID 47 (L): H 8.266 8.266 8.643 -0.377 RESID 48 (K): N 118.251 118.251 117.899 0.352 RESID 48 (K): HA 3.864 3.864 4.235 -0.371 RESID 48 (K): C 179.423 179.423 178.699 0.724 RESID 48 (K): CA 59.987 59.987 59.656 0.331 RESID 48 (K): CB 32.765 32.765 32.031 0.734 RESID 48 (K): H 7.147 7.147 8.334 -1.187 RESID 49 (W): N 120.745 120.745 121.067 -0.322 RESID 49 (W): HA 4.080 4.080 4.311 -0.231 RESID 49 (W): C 178.147 178.147 176.774 1.373 RESID 49 (W): CA 60.545 60.545 60.602 -0.057 RESID 49 (W): CB 29.415 29.415 29.252 0.163 RESID 49 (W): H 7.709 7.709 7.950 -0.241 RESID 50 (L): N 117.236 117.236 115.550 1.686 RESID 50 (L): HA 3.605 3.605 3.717 -0.112 RESID 50 (L): C 179.658 179.658 177.365 2.293 RESID 50 (L): CA 57.330 57.330 54.781 2.549 RESID 50 (L): CB 41.416 41.416 42.539 -1.123 RESID 50 (L): H 8.512 8.512 7.703 0.809 RESID 51 (H): N 115.650 115.650 118.176 -2.526 RESID 51 (H): HA 4.274 4.274 4.567 -0.293 RESID 51 (H): C 175.942 175.942 174.857 1.085 RESID 51 (H): CA 57.320 57.320 56.824 0.496 RESID 51 (H): CB 29.487 29.487 30.661 -1.174 RESID 51 (H): H 7.713 7.713 8.447 -0.734 RESID 52 (A): N 119.779 119.779 121.627 -1.848 RESID 52 (A): HA 4.023 4.023 4.446 -0.423 RESID 52 (A): C 177.834 177.834 176.461 1.373 RESID 52 (A): CA 52.865 52.865 52.644 0.221 RESID 52 (A): CB 18.951 18.951 20.068 -1.117 RESID 52 (A): H 7.191 7.191 7.776 -0.585 RESID 53 (Q): N 117.047 117.047 119.197 -2.150 RESID 53 (Q): HA 3.933 3.933 4.200 -0.267 RESID 53 (Q): C 175.998 175.998 176.724 -0.726 RESID 53 (Q): CA 55.482 55.482 55.558 -0.076 RESID 53 (Q): CB 28.887 28.887 28.033 0.854 RESID 53 (Q): H 7.317 7.317 7.902 -0.585 RESID 54 (Q): N 118.463 118.463 121.844 -3.381 RESID 54 (Q): HA 3.989 3.989 4.270 -0.281 RESID 54 (Q): C 176.300 176.300 176.217 0.083 RESID 54 (Q): CA 57.314 57.314 55.743 1.571 RESID 54 (Q): CB 28.823 28.823 28.436 0.388 RESID 54 (Q): H 7.949 7.949 8.676 -0.727 RESID 55 (V): N 116.755 116.755 120.246 -3.491 RESID 55 (V): HA 3.884 3.884 3.953 -0.069 RESID 55 (V): C 175.774 175.774 176.126 -0.352 RESID 55 (V): CA 63.210 63.210 61.305 1.905 RESID 55 (V): CB 32.870 32.870 31.828 1.042 RESID 55 (V): H 7.801 7.801 7.489 0.312 RESID 56 (Q): N 120.192 120.192 120.273 -0.081 RESID 56 (Q): HA 4.117 4.117 4.206 -0.089 RESID 56 (Q): C 175.236 175.236 177.013 -1.777 RESID 56 (Q): CA 55.697 55.697 56.560 -0.863 RESID 56 (Q): CB 29.319 29.319 27.785 1.534 RESID 56 (Q): H 8.018 8.018 8.389 -0.371 RESID 57 (Q): N 121.276 121.276 120.715 0.561 RESID 57 (Q): HA 4.204 4.204 3.698 0.506 RESID 57 (Q): C 175.819 175.819 175.912 -0.093 RESID 57 (Q): CA 55.617 55.617 57.118 -1.501 RESID 57 (Q): CB 29.094 29.094 28.297 0.797 RESID 57 (Q): H 8.471 8.471 8.640 -0.169 RESID 58 (H): N 120.001 120.001 118.477 1.524 RESID 58 (H): HA 5.174 5.174 4.393 0.781 RESID 58 (H): C 173.636 173.636 175.987 -2.351 RESID 58 (H): CA 54.353 54.353 57.081 -2.728 RESID 58 (H): CB 33.057 33.057 29.467 3.590 RESID 58 (H): H 8.366 8.366 7.969 0.397 RESID 59 (C): N 121.924 121.924 122.179 -0.255 RESID 59 (C): HA 4.442 4.442 3.849 0.593 RESID 59 (C): C 176.334 176.334 174.335 1.999 RESID 59 (C): CA 56.772 56.772 60.159 -3.387 RESID 59 (C): CB 32.642 32.642 29.052 3.590 RESID 59 (C): H 9.035 9.035 8.172 0.863 RESID 60 (P): HA 3.813 3.813 4.226 -0.413 RESID 60 (P): CA 64.661 64.661 64.356 0.305 RESID 60 (P): CB 30.659 30.659 31.140 -0.481 RESID 61 (M): N 117.676 117.676 113.573 4.103 RESID 61 (M): HA 4.317 4.317 4.450 -0.133 RESID 61 (M): C 177.117 177.117 176.176 0.941 RESID 61 (M): CA 56.408 56.408 56.435 -0.027 RESID 61 (M): CB 32.551 32.551 34.640 -2.089 RESID 61 (M): H 9.135 9.135 7.139 1.996 RESID 62 (C): N 117.214 117.214 119.267 -2.053 RESID 62 (C): HA 4.874 4.874 4.486 0.388 RESID 62 (C): C 175.740 175.740 175.236 0.504 RESID 62 (C): CA 58.273 58.273 58.328 -0.055 RESID 62 (C): CB 32.776 32.776 28.441 4.335 RESID 62 (C): H 8.011 8.011 7.507 0.504 RESID 63 (R): N 116.555 116.555 118.561 -2.006 RESID 63 (R): HA 3.925 3.925 4.405 -0.480 RESID 63 (R): C 175.326 175.326 175.350 -0.024 RESID 63 (R): CA 58.073 58.073 55.758 2.315 RESID 63 (R): CB 27.136 27.136 30.405 -3.269 RESID 63 (R): H 8.086 8.086 8.376 -0.290 RESID 64 (Q): N 118.932 118.932 117.863 1.069 RESID 64 (Q): HA 4.259 4.259 4.659 -0.400 RESID 64 (Q): C 176.054 176.054 175.671 0.383 RESID 64 (Q): CA 56.316 56.316 54.530 1.786 RESID 64 (Q): CB 30.083 30.083 30.365 -0.282 RESID 64 (Q): H 8.003 8.003 7.869 0.134 RESID 65 (E): N 122.038 122.038 122.579 -0.541 RESID 65 (E): HA 4.003 4.003 4.064 -0.061 RESID 65 (E): C 176.781 176.781 176.117 0.664 RESID 65 (E): CA 57.682 57.682 56.419 1.263 RESID 65 (E): CB 29.900 29.900 29.947 -0.047 RESID 65 (E): H 8.657 8.657 8.692 -0.035 RESID 66 (W): N 125.730 125.730 128.229 -2.499 RESID 66 (W): HA 4.404 4.404 4.401 0.003 RESID 66 (W): C 175.460 175.460 175.020 0.440 RESID 66 (W): CA 57.625 57.625 57.519 0.106 RESID 66 (W): CB 29.358 29.358 30.105 -0.747 RESID 66 (W): H 8.499 8.499 8.350 0.149 RESID 67 (K): N 127.396 127.396 127.508 -0.112 RESID 67 (K): HA 4.018 4.018 4.010 0.008 RESID 67 (K): C 175.180 175.180 175.140 0.040 RESID 67 (K): CA 54.514 54.514 54.029 0.485 RESID 67 (K): CB 36.231 36.231 34.011 2.220 RESID 67 (K): H 6.930 6.930 8.196 -1.266 RESID 68 (F): N 121.511 121.511 127.084 -5.573 RESID 68 (F): HA 4.108 4.108 3.917 0.191 RESID 68 (F): C 176.613 176.613 175.320 1.293 RESID 68 (F): CA 59.961 59.961 57.840 2.121 RESID 68 (F): CB 39.262 39.262 37.688 1.574 RESID 68 (F): H 8.430 8.430 8.568 -0.138 RESID 69 (K): N 124.210 124.210 122.218 1.992 RESID 69 (K): HA 3.995 3.995 4.144 -0.149 RESID 69 (K): C 175.651 175.651 176.266 -0.615 RESID 69 (K): CA 57.320 57.320 56.639 0.681 RESID 69 (K): CB 33.361 33.361 33.916 -0.555 RESID 69 (K): H 8.738 8.738 8.047 0.691 N HA C CA CB H RESID 3 (V): -0.746 -0.138 0.974 0.633 0.121 0.410 RESID 4 (A): -2.461 -0.433 1.173 1.096 -1.125 -0.001 RESID 5 (N): -1.799 -0.216 0.990 0.528 -0.589 -0.289 RESID 6 (D): -1.611 -0.200 0.282 0.808 -0.764 -0.553 RESID 7 (E): 0.144 -0.125 0.227 0.492 1.461 -0.174 RESID 8 (N): 1.809 -0.495 -1.714 0.238 -0.206 0.097 RESID 9 (C): 3.531 0.069 1.993 0.066 2.903 -0.233 RESID 10 (G): 8.271 ----- -0.289 1.483 ----- 1.708 RESID 11 (I): 0.976 -0.632 -0.255 1.235 0.215 0.910 RESID 12 (C): -0.801 -0.146 1.998 0.785 3.201 -0.140 RESID 13 (R): -2.047 -0.267 0.793 0.655 -1.253 0.020 RESID 14 (M): 0.484 -0.015 1.662 0.529 -2.236 0.972 RESID 15 (A): 2.098 -0.197 1.805 2.189 -0.510 -0.395 RESID 16 (F): -3.942 -0.138 -0.014 -0.920 -0.298 0.248 RESID 17 (N): -4.206 -0.238 0.333 -0.543 -1.725 -0.365 RESID 18 (G): -1.116 ----- 1.399 -0.624 ----- -0.858 RESID 19 (C): 0.249 -0.490 1.378 2.640 0.410 0.099 RESID 20 (C): 5.307 -0.583 -0.385 2.579 0.120 0.229 RESID 21 (P): ----- -0.284 ----- 0.673 0.557 ----- RESID 22 (D): -1.332 -0.110 0.151 0.243 2.116 -0.028 RESID 23 (C): 4.241 0.092 0.451 1.542 2.722 -0.565 RESID 24 (K): -10.562 -0.135 1.138 0.358 1.968 -0.241 RESID 25 (V): -2.097 0.536 -1.244 -2.065 1.177 0.023 RESID 26 (P): ----- -0.083 ----- -0.310 -0.174 ----- RESID 27 (G): 0.583 ----- -0.751 -0.153 ----- 0.458 RESID 28 (D): -1.160 -0.062 -0.009 0.257 0.472 -0.047 RESID 29 (D): -1.859 0.081 -1.676 -0.121 0.895 -0.024 RESID 30 (C): 4.760 0.080 -2.222 -0.415 3.396 -0.357 RESID 31 (P): ----- 0.197 ----- 0.031 1.545 ----- RESID 32 (L): 3.118 0.128 0.592 0.224 -0.003 0.690 RESID 33 (V): -1.150 0.214 -3.236 -0.668 2.390 0.183 RESID 34 (W): -2.237 0.206 0.861 1.541 0.379 0.340 RESID 35 (G): 0.256 ----- 3.601 0.014 ----- 0.232 RESID 36 (Q): 3.622 -0.307 0.386 0.310 -0.749 -0.239 RESID 37 (C): 1.447 -0.600 -0.418 2.623 0.028 -0.059 RESID 38 (S): -1.604 -0.179 -0.912 1.468 ----- -0.741 RESID 39 (H): 0.717 0.071 -1.010 4.284 1.802 -0.498 RESID 40 (C): -2.248 -0.120 -0.844 0.148 0.862 -0.646 RESID 41 (F): -0.987 0.592 1.830 0.425 2.162 -0.241 RESID 42 (H): -4.112 0.195 2.029 3.297 -0.064 0.558 RESID 43 (M): 2.532 -0.057 0.434 -1.105 0.331 1.014 RESID 44 (H): -1.503 0.064 0.525 -0.383 3.598 1.669 RESID 45 (C): -0.844 -0.204 1.029 -0.392 2.411 -1.338 RESID 46 (I): -1.712 0.016 -1.120 -4.367 -0.492 -0.064 RESID 47 (L): 1.889 -0.333 0.745 -0.466 -0.842 -0.377 RESID 48 (K): 0.352 -0.371 0.724 0.331 0.734 -1.187 RESID 49 (W): -0.322 -0.231 1.373 -0.057 0.163 -0.241 RESID 50 (L): 1.686 -0.112 2.293 2.549 -1.123 0.809 RESID 51 (H): -2.526 -0.293 1.085 0.496 -1.174 -0.734 RESID 52 (A): -1.848 -0.423 1.373 0.221 -1.117 -0.585 RESID 53 (Q): -2.150 -0.267 -0.726 -0.076 0.854 -0.585 RESID 54 (Q): -3.381 -0.281 0.083 1.571 0.388 -0.727 RESID 55 (V): -3.491 -0.069 -0.352 1.905 1.042 0.312 RESID 56 (Q): -0.081 -0.089 -1.777 -0.863 1.534 -0.371 RESID 57 (Q): 0.561 0.506 -0.093 -1.501 0.797 -0.169 RESID 58 (H): 1.524 0.781 -2.351 -2.728 3.590 0.397 RESID 59 (C): -0.255 0.593 1.999 -3.387 3.590 0.863 RESID 60 (P): ----- -0.413 ----- 0.305 -0.481 ----- RESID 61 (M): 4.103 -0.133 0.941 -0.027 -2.089 1.996 RESID 62 (C): -2.053 0.388 0.504 -0.055 4.335 0.504 RESID 63 (R): -2.006 -0.480 -0.024 2.315 -3.269 -0.290 RESID 64 (Q): 1.069 -0.400 0.383 1.786 -0.282 0.134 RESID 65 (E): -0.541 -0.061 0.664 1.263 -0.047 -0.035 RESID 66 (W): -2.499 0.003 0.440 0.106 -0.747 0.149 RESID 67 (K): -0.112 0.008 0.040 0.485 2.220 -1.266 RESID 68 (F): -5.573 0.191 1.293 2.121 1.574 -0.138 RESID 69 (K): 1.992 -0.149 -0.615 0.681 -0.555 0.691 DATA CS_STAT_INFO N RMS: 2.868 ppm Count: 63 Average Difference: 0.344 +/- 2.870 ppm DATA CS_STAT_INFO HA RMS: 0.382 ppm Count: 72 Average Difference: 0.124 +/- 0.363 ppm DATA CS_STAT_INFO C RMS: 1.278 ppm Count: 63 Average Difference: -0.316 +/- 1.248 ppm DATA CS_STAT_INFO CA RMS: 1.477 ppm Count: 68 Average Difference: -0.410 +/- 1.429 ppm DATA CS_STAT_INFO CB RMS: 1.684 ppm Count: 63 Average Difference: -0.584 +/- 1.592 ppm DATA CS_STAT_INFO HN RMS: 0.652 ppm Count: 63 Average Difference: -0.014 +/- 0.657 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.417 4.417 4.616 -0.199 RESID 2 (S): CA 58.322 58.322 58.127 0.195 RESID 2 (S): CB 64.169 64.169 64.018 0.151 RESID 3 (V): N 121.214 121.214 120.169 1.045 RESID 3 (V): HA 4.046 4.046 4.335 -0.289 RESID 3 (V): C 175.879 175.879 174.871 1.008 RESID 3 (V): CA 62.138 62.138 61.678 0.460 RESID 3 (V): CB 32.958 32.958 34.540 -1.582 RESID 3 (V): H 8.170 8.170 7.882 0.288 RESID 4 (A): N 127.312 127.312 128.258 -0.946 RESID 4 (A): HA 4.197 4.197 4.596 -0.399 RESID 4 (A): C 177.497 177.497 176.911 0.586 RESID 4 (A): CA 52.439 52.439 51.752 0.687 RESID 4 (A): CB 19.424 19.424 20.111 -0.687 RESID 4 (A): H 8.294 8.294 8.233 0.061 RESID 5 (N): N 117.674 117.674 120.065 -2.391 RESID 5 (N): HA 4.565 4.565 4.723 -0.158 RESID 5 (N): C 175.048 175.048 174.548 0.500 RESID 5 (N): CA 53.725 53.725 53.389 0.336 RESID 5 (N): CB 39.197 39.197 38.619 0.578 RESID 5 (N): H 8.252 8.252 8.749 -0.497 RESID 6 (D): N 119.896 119.896 119.468 0.428 RESID 6 (D): HA 4.520 4.520 4.653 -0.133 RESID 6 (D): C 176.269 176.269 174.736 1.533 RESID 6 (D): CA 54.497 54.497 53.421 1.076 RESID 6 (D): CB 41.104 41.104 40.507 0.597 RESID 6 (D): H 8.215 8.215 7.907 0.308 RESID 7 (E): N 119.101 119.101 117.050 2.051 RESID 7 (E): HA 4.243 4.243 3.692 0.550 RESID 7 (E): C 175.006 175.006 174.022 0.984 RESID 7 (E): CA 56.689 56.689 56.945 -0.256 RESID 7 (E): CB 30.379 30.379 27.413 2.966 RESID 7 (E): H 8.065 8.065 8.442 -0.377 RESID 8 (N): N 116.852 116.852 114.573 2.279 RESID 8 (N): HA 4.158 4.158 4.399 -0.241 RESID 8 (N): C 172.706 172.706 175.400 -2.694 RESID 8 (N): CA 51.165 51.165 50.773 0.392 RESID 8 (N): CB 40.702 40.702 39.024 1.678 RESID 8 (N): H 7.505 7.505 7.866 -0.361 RESID 9 (C): N 122.855 122.855 121.207 1.648 RESID 9 (C): HA 3.794 3.794 3.856 -0.062 RESID 9 (C): C 178.370 178.370 176.660 1.710 RESID 9 (C): CA 59.552 59.552 61.241 -1.689 RESID 9 (C): CB 31.526 31.526 28.852 2.674 RESID 9 (C): H 7.614 7.614 7.844 -0.230 RESID 10 (G): N 117.295 117.295 109.944 7.351 RESID 10 (G): C 174.111 174.111 174.451 -0.340 RESID 10 (G): CA 46.967 46.967 45.539 1.427 RESID 10 (G): H 9.235 9.235 7.788 1.447 RESID 11 (I): N 119.811 119.811 120.605 -0.794 RESID 11 (I): HA 3.809 3.809 4.048 -0.239 RESID 11 (I): C 176.121 176.121 176.258 -0.137 RESID 11 (I): CA 64.041 64.041 64.240 -0.199 RESID 11 (I): CB 39.411 39.411 38.813 0.598 RESID 11 (I): H 8.285 8.285 7.303 0.982 RESID 12 (C): N 116.728 116.728 116.042 0.686 RESID 12 (C): HA 4.576 4.576 4.603 -0.027 RESID 12 (C): C 175.975 175.975 173.852 2.123 RESID 12 (C): CA 59.225 59.225 57.342 1.883 RESID 12 (C): CB 32.246 32.246 29.831 2.415 RESID 12 (C): H 7.607 7.607 7.659 -0.052 RESID 13 (R): N 116.073 116.073 117.978 -1.905 RESID 13 (R): HA 3.742 3.742 4.052 -0.310 RESID 13 (R): C 174.979 174.979 174.722 0.257 RESID 13 (R): CA 57.636 57.636 56.862 0.774 RESID 13 (R): CB 26.326 26.326 26.907 -0.581 RESID 13 (R): H 7.987 7.987 8.235 -0.248 RESID 14 (M): N 119.313 119.313 118.668 0.645 RESID 14 (M): HA 4.547 4.547 4.631 -0.084 RESID 14 (M): C 176.143 176.143 175.484 0.659 RESID 14 (M): CA 54.208 54.208 53.738 0.470 RESID 14 (M): CB 33.951 33.951 34.593 -0.641 RESID 14 (M): H 8.624 8.624 7.601 1.023 RESID 15 (A): N 122.683 122.683 129.642 -6.959 RESID 15 (A): HA 4.272 4.272 4.204 0.068 RESID 15 (A): C 180.117 180.117 178.552 1.565 RESID 15 (A): CA 52.346 52.346 52.252 0.094 RESID 15 (A): CB 19.487 19.487 19.262 0.225 RESID 15 (A): H 7.965 7.965 8.487 -0.522 RESID 16 (F): N 119.313 119.313 121.084 -1.771 RESID 16 (F): HA 4.041 4.041 4.248 -0.207 RESID 16 (F): C 176.423 176.423 176.851 -0.428 RESID 16 (F): CA 59.130 59.130 58.486 0.644 RESID 16 (F): CB 38.390 38.390 38.152 0.238 RESID 16 (F): H 8.095 8.095 8.340 -0.245 RESID 17 (N): N 112.313 112.313 116.420 -4.107 RESID 17 (N): HA 4.636 4.636 4.758 -0.122 RESID 17 (N): C 175.337 175.337 175.212 0.125 RESID 17 (N): CA 52.961 52.961 53.327 -0.366 RESID 17 (N): CB 37.174 37.174 39.016 -1.842 RESID 17 (N): H 7.823 7.823 8.068 -0.245 RESID 18 (G): N 107.742 107.742 107.787 -0.045 RESID 18 (G): C 173.759 173.759 172.916 0.843 RESID 18 (G): CA 44.464 44.464 44.225 0.239 RESID 18 (G): H 7.579 7.579 8.318 -0.739 RESID 19 (C): N 117.050 117.050 117.733 -0.683 RESID 19 (C): HA 4.571 4.571 4.736 -0.165 RESID 19 (C): C 174.039 174.039 175.414 -1.375 RESID 19 (C): CA 58.433 58.433 56.784 1.649 RESID 19 (C): CB 30.681 30.681 29.533 1.148 RESID 19 (C): H 8.198 8.198 8.122 0.076 RESID 20 (C): N 123.923 123.923 119.707 4.216 RESID 20 (C): HA 4.011 4.011 4.343 -0.332 RESID 20 (C): C 173.736 173.736 174.028 -0.292 RESID 20 (C): CA 57.999 57.999 58.131 -0.132 RESID 20 (C): CB 28.205 28.205 27.654 0.551 RESID 20 (C): H 8.466 8.466 8.654 -0.188 RESID 21 (P): HA 4.029 4.029 4.245 -0.216 RESID 21 (P): CA 65.426 65.426 65.251 0.175 RESID 21 (P): CB 32.801 32.801 31.777 1.024 RESID 22 (D): N 117.053 117.053 117.773 -0.720 RESID 22 (D): HA 4.505 4.505 4.438 0.067 RESID 22 (D): C 176.501 176.501 175.275 1.226 RESID 22 (D): CA 55.017 55.017 54.556 0.461 RESID 22 (D): CB 42.522 42.522 40.362 2.160 RESID 22 (D): H 8.395 8.395 8.476 -0.081 RESID 23 (C): N 123.353 123.353 119.507 3.846 RESID 23 (C): HA 4.293 4.293 4.535 -0.242 RESID 23 (C): C 175.214 175.214 174.006 1.208 RESID 23 (C): CA 61.633 61.633 58.684 2.949 RESID 23 (C): CB 31.542 31.542 28.913 2.629 RESID 23 (C): H 7.246 7.246 7.562 -0.316 RESID 24 (K): N 117.539 117.539 128.006 -10.467 RESID 24 (K): HA 4.230 4.230 4.437 -0.207 RESID 24 (K): C 177.106 177.106 175.147 1.959 RESID 24 (K): CA 56.921 56.921 55.921 1.000 RESID 24 (K): CB 34.615 34.615 32.556 2.059 RESID 24 (K): H 8.173 8.173 8.459 -0.286 RESID 25 (V): N 120.661 120.661 126.519 -5.858 RESID 25 (V): HA 4.429 4.429 4.599 -0.170 RESID 25 (V): C 174.027 174.027 174.152 -0.125 RESID 25 (V): CA 59.934 59.934 58.802 1.132 RESID 25 (V): CB 33.507 33.507 34.126 -0.619 RESID 25 (V): H 7.787 7.787 8.476 -0.689 RESID 26 (P): HA 4.336 4.336 4.568 -0.232 RESID 26 (P): CA 63.279 63.279 63.063 0.216 RESID 26 (P): CB 32.077 32.077 30.025 2.052 RESID 27 (G): N 109.926 109.926 110.630 -0.704 RESID 27 (G): C 175.169 175.169 172.564 2.605 RESID 27 (G): CA 45.042 45.042 45.632 -0.590 RESID 27 (G): H 8.569 8.569 7.980 0.589 RESID 28 (D): N 122.592 122.592 117.990 4.602 RESID 28 (D): HA 4.231 4.231 4.728 -0.497 RESID 28 (D): C 176.602 176.602 175.790 0.812 RESID 28 (D): CA 56.402 56.402 53.990 2.412 RESID 28 (D): CB 40.912 40.912 41.301 -0.389 RESID 28 (D): H 8.214 8.214 8.307 -0.093 RESID 29 (D): N 117.500 117.500 120.431 -2.931 RESID 29 (D): HA 4.447 4.447 4.685 -0.238 RESID 29 (D): C 175.505 175.505 175.632 -0.127 RESID 29 (D): CA 55.266 55.266 53.103 2.163 RESID 29 (D): CB 41.225 41.225 38.596 2.629 RESID 29 (D): H 8.271 8.271 8.544 -0.273 RESID 30 (C): N 124.470 124.470 120.333 4.137 RESID 30 (C): HA 4.390 4.390 4.888 -0.498 RESID 30 (C): C 171.755 171.755 172.924 -1.169 RESID 30 (C): CA 57.676 57.676 57.255 0.421 RESID 30 (C): CB 29.154 29.154 28.883 0.271 RESID 30 (C): H 7.912 7.912 7.867 0.045 RESID 31 (P): HA 4.687 4.687 4.572 0.115 RESID 31 (P): CA 62.875 62.875 62.712 0.163 RESID 31 (P): CB 33.984 33.984 32.347 1.637 RESID 32 (L): N 120.023 120.023 117.138 2.885 RESID 32 (L): HA 4.716 4.716 4.495 0.221 RESID 32 (L): C 176.300 176.300 175.309 0.991 RESID 32 (L): CA 53.921 53.921 53.678 0.243 RESID 32 (L): CB 43.336 43.336 42.945 0.391 RESID 32 (L): H 8.580 8.580 7.971 0.609 RESID 33 (V): N 116.217 116.217 117.835 -1.618 RESID 33 (V): HA 4.663 4.663 4.466 0.197 RESID 33 (V): C 171.374 171.374 173.940 -2.566 RESID 33 (V): CA 60.449 60.449 60.175 0.274 RESID 33 (V): CB 36.448 36.448 35.751 0.697 RESID 33 (V): H 8.594 8.594 8.169 0.425 RESID 34 (W): N 122.711 122.711 125.105 -2.394 RESID 34 (W): HA 5.339 5.339 4.878 0.461 RESID 34 (W): C 176.770 176.770 175.450 1.320 RESID 34 (W): CA 57.267 57.267 55.730 1.538 RESID 34 (W): CB 33.780 33.780 33.442 0.338 RESID 34 (W): H 8.756 8.756 8.313 0.443 RESID 35 (G): N 107.569 107.569 107.587 -0.018 RESID 35 (G): C 177.397 177.397 173.859 3.538 RESID 35 (G): CA 44.070 44.070 44.126 -0.056 RESID 35 (G): H 8.857 8.857 8.411 0.446 RESID 36 (Q): N 122.723 122.723 119.321 3.402 RESID 36 (Q): HA 3.746 3.746 4.069 -0.323 RESID 36 (Q): C 176.445 176.445 175.783 0.662 RESID 36 (Q): CA 58.429 58.429 58.283 0.146 RESID 36 (Q): CB 27.631 27.631 28.466 -0.835 RESID 36 (Q): H 8.338 8.338 8.526 -0.188 RESID 37 (C): N 115.763 115.763 114.797 0.966 RESID 37 (C): HA 4.284 4.284 4.825 -0.541 RESID 37 (C): C 175.281 175.281 175.480 -0.199 RESID 37 (C): CA 58.395 58.395 56.043 2.352 RESID 37 (C): CB 31.143 31.143 30.481 0.662 RESID 37 (C): H 7.622 7.622 7.843 -0.221 RESID 38 (S): N 114.540 114.540 114.566 -0.026 RESID 38 (S): HA 4.004 4.004 4.333 -0.329 RESID 38 (S): C 173.389 173.389 173.937 -0.548 RESID 38 (S): CA 62.285 62.285 59.879 2.406 RESID 38 (S): H 7.716 7.716 8.460 -0.744 RESID 39 (H): N 121.947 121.947 119.556 2.391 RESID 39 (H): HA 4.444 4.444 4.444 -0.000 RESID 39 (H): C 172.326 172.326 173.141 -0.815 RESID 39 (H): CA 61.320 61.320 56.798 4.522 RESID 39 (H): CB 31.523 31.523 29.660 1.863 RESID 39 (H): H 7.829 7.829 8.227 -0.398 RESID 40 (C): N 121.859 121.859 124.719 -2.860 RESID 40 (C): HA 4.609 4.609 4.289 0.320 RESID 40 (C): C 171.900 171.900 172.497 -0.597 RESID 40 (C): CA 55.791 55.791 57.195 -1.404 RESID 40 (C): CB 28.964 28.964 29.343 -0.379 RESID 40 (C): H 8.049 8.049 8.485 -0.436 RESID 41 (F): N 120.690 120.690 120.170 0.520 RESID 41 (F): HA 5.177 5.177 4.363 0.814 RESID 41 (F): C 176.613 176.613 174.206 2.407 RESID 41 (F): CA 56.033 56.033 55.755 0.278 RESID 41 (F): CB 45.760 45.760 43.764 1.996 RESID 41 (F): H 8.368 8.368 8.391 -0.023 RESID 42 (H): N 117.057 117.057 121.359 -4.302 RESID 42 (H): HA 4.669 4.669 4.339 0.330 RESID 42 (H): C 177.464 177.464 176.336 1.128 RESID 42 (H): CA 60.425 60.425 57.099 3.326 RESID 42 (H): CB 29.740 29.740 29.337 0.403 RESID 42 (H): H 8.384 8.384 8.447 -0.063 RESID 43 (M): N 128.543 128.543 126.157 2.386 RESID 43 (M): HA 3.965 3.965 3.981 -0.016 RESID 43 (M): C 177.845 177.845 177.203 0.642 RESID 43 (M): CA 59.209 59.209 60.557 -1.348 RESID 43 (M): CB 33.009 33.009 32.622 0.387 RESID 43 (M): H 9.439 9.439 8.443 0.996 RESID 44 (H): N 116.500 116.500 116.563 -0.063 RESID 44 (H): HA 4.256 4.256 4.216 0.040 RESID 44 (H): C 178.405 178.405 177.821 0.584 RESID 44 (H): CA 58.793 58.793 59.145 -0.352 RESID 44 (H): CB 32.747 32.747 29.090 3.658 RESID 44 (H): H 9.747 9.747 8.041 1.706 RESID 45 (C): N 115.950 115.950 117.816 -1.866 RESID 45 (C): HA 4.000 4.000 4.121 -0.121 RESID 45 (C): C 177.957 177.957 177.156 0.801 RESID 45 (C): CA 62.923 62.923 63.766 -0.843 RESID 45 (C): CB 29.102 29.102 27.221 1.881 RESID 45 (C): H 6.845 6.845 8.133 -1.288 RESID 46 (I): N 119.362 119.362 121.268 -1.906 RESID 46 (I): HA 3.665 3.665 3.697 -0.032 RESID 46 (I): C 176.613 176.613 177.652 -1.039 RESID 46 (I): CA 60.242 60.242 64.564 -4.322 RESID 46 (I): CB 37.319 37.319 37.836 -0.517 RESID 46 (I): H 7.816 7.816 8.043 -0.227 RESID 47 (L): N 122.180 122.180 120.460 1.720 RESID 47 (L): HA 3.873 3.873 3.787 0.086 RESID 47 (L): C 179.726 179.726 178.613 1.113 RESID 47 (L): CA 58.633 58.633 58.814 -0.181 RESID 47 (L): CB 41.123 41.123 41.631 -0.508 RESID 47 (L): H 8.266 8.266 8.470 -0.204 RESID 48 (K): N 118.251 118.251 118.346 -0.095 RESID 48 (K): HA 3.864 3.864 4.121 -0.257 RESID 48 (K): C 179.423 179.423 178.611 0.812 RESID 48 (K): CA 59.987 59.987 60.002 -0.015 RESID 48 (K): CB 32.765 32.765 32.094 0.671 RESID 48 (K): H 7.147 7.147 8.233 -1.086 RESID 49 (W): N 120.745 120.745 120.546 0.199 RESID 49 (W): HA 4.080 4.080 4.391 -0.311 RESID 49 (W): C 178.147 178.147 177.829 0.318 RESID 49 (W): CA 60.545 60.545 60.276 0.269 RESID 49 (W): CB 29.415 29.415 29.184 0.231 RESID 49 (W): H 7.709 7.709 7.531 0.178 RESID 50 (L): N 117.236 117.236 116.414 0.822 RESID 50 (L): HA 3.605 3.605 3.706 -0.101 RESID 50 (L): C 179.658 179.658 176.953 2.705 RESID 50 (L): CA 57.330 57.330 55.138 2.192 RESID 50 (L): CB 41.416 41.416 42.166 -0.750 RESID 50 (L): H 8.512 8.512 7.818 0.694 RESID 51 (H): N 115.650 115.650 117.243 -1.593 RESID 51 (H): HA 4.274 4.274 4.529 -0.255 RESID 51 (H): C 175.942 175.942 175.885 0.057 RESID 51 (H): CA 57.320 57.320 56.470 0.850 RESID 51 (H): CB 29.487 29.487 30.250 -0.763 RESID 51 (H): H 7.713 7.713 8.345 -0.632 RESID 52 (A): N 119.779 119.779 121.320 -1.541 RESID 52 (A): HA 4.023 4.023 4.543 -0.520 RESID 52 (A): C 177.834 177.834 177.499 0.335 RESID 52 (A): CA 52.865 52.865 52.565 0.301 RESID 52 (A): CB 18.951 18.951 19.905 -0.954 RESID 52 (A): H 7.191 7.191 7.968 -0.777 RESID 53 (Q): N 117.047 117.047 118.243 -1.196 RESID 53 (Q): HA 3.933 3.933 4.068 -0.135 RESID 53 (Q): C 175.998 175.998 175.983 0.015 RESID 53 (Q): CA 55.482 55.482 56.723 -1.241 RESID 53 (Q): CB 28.887 28.887 28.788 0.099 RESID 53 (Q): H 7.317 7.317 7.899 -0.582 RESID 54 (Q): N 118.463 118.463 117.972 0.491 RESID 54 (Q): HA 3.989 3.989 4.259 -0.270 RESID 54 (Q): C 176.300 176.300 176.777 -0.477 RESID 54 (Q): CA 57.314 57.314 55.913 1.401 RESID 54 (Q): CB 28.823 28.823 29.030 -0.207 RESID 54 (Q): H 7.949 7.949 8.448 -0.499 RESID 55 (V): N 116.755 116.755 118.307 -1.552 RESID 55 (V): HA 3.884 3.884 3.920 -0.036 RESID 55 (V): C 175.774 175.774 175.718 0.056 RESID 55 (V): CA 63.210 63.210 61.850 1.360 RESID 55 (V): CB 32.870 32.870 32.155 0.715 RESID 55 (V): H 7.801 7.801 7.475 0.326 RESID 56 (Q): N 120.192 120.192 118.403 1.789 RESID 56 (Q): HA 4.117 4.117 4.276 -0.159 RESID 56 (Q): C 175.236 175.236 176.334 -1.098 RESID 56 (Q): CA 55.697 55.697 55.947 -0.250 RESID 56 (Q): CB 29.319 29.319 29.328 -0.009 RESID 56 (Q): H 8.018 8.018 8.355 -0.337 RESID 57 (Q): N 121.276 121.276 117.583 3.693 RESID 57 (Q): HA 4.204 4.204 4.009 0.195 RESID 57 (Q): C 175.819 175.819 175.908 -0.089 RESID 57 (Q): CA 55.617 55.617 56.667 -1.050 RESID 57 (Q): CB 29.094 29.094 28.668 0.426 RESID 57 (Q): H 8.471 8.471 8.640 -0.169 RESID 58 (H): N 120.001 120.001 118.517 1.484 RESID 58 (H): HA 5.174 5.174 4.316 0.858 RESID 58 (H): C 173.636 173.636 176.152 -2.516 RESID 58 (H): CA 54.353 54.353 57.342 -2.989 RESID 58 (H): CB 33.057 33.057 29.509 3.548 RESID 58 (H): H 8.366 8.366 7.764 0.602 RESID 59 (C): N 121.924 121.924 122.536 -0.612 RESID 59 (C): HA 4.442 4.442 4.094 0.348 RESID 59 (C): C 176.334 176.334 174.862 1.472 RESID 59 (C): CA 56.772 56.772 61.839 -5.067 RESID 59 (C): CB 32.642 32.642 28.277 4.365 RESID 59 (C): H 9.035 9.035 8.339 0.696 RESID 60 (P): HA 3.813 3.813 4.368 -0.555 RESID 60 (P): CA 64.661 64.661 64.914 -0.253 RESID 60 (P): CB 30.659 30.659 31.154 -0.495 RESID 61 (M): N 117.676 117.676 115.956 1.720 RESID 61 (M): HA 4.317 4.317 4.451 -0.134 RESID 61 (M): C 177.117 177.117 176.341 0.776 RESID 61 (M): CA 56.408 56.408 56.650 -0.242 RESID 61 (M): CB 32.551 32.551 33.408 -0.857 RESID 61 (M): H 9.135 9.135 7.534 1.601 RESID 62 (C): N 117.214 117.214 118.639 -1.425 RESID 62 (C): HA 4.874 4.874 4.399 0.475 RESID 62 (C): C 175.740 175.740 175.312 0.428 RESID 62 (C): CA 58.273 58.273 58.827 -0.554 RESID 62 (C): CB 32.776 32.776 27.954 4.822 RESID 62 (C): H 8.011 8.011 8.100 -0.089 RESID 63 (R): N 116.555 116.555 119.018 -2.463 RESID 63 (R): HA 3.925 3.925 4.314 -0.389 RESID 63 (R): C 175.326 175.326 175.833 -0.507 RESID 63 (R): CA 58.073 58.073 56.118 1.955 RESID 63 (R): CB 27.136 27.136 30.574 -3.438 RESID 63 (R): H 8.086 8.086 8.297 -0.211 RESID 64 (Q): N 118.932 118.932 117.768 1.164 RESID 64 (Q): HA 4.259 4.259 4.491 -0.232 RESID 64 (Q): C 176.054 176.054 176.276 -0.222 RESID 64 (Q): CA 56.316 56.316 54.726 1.590 RESID 64 (Q): CB 30.083 30.083 28.971 1.112 RESID 64 (Q): H 8.003 8.003 7.970 0.033 RESID 65 (E): N 122.038 122.038 121.707 0.331 RESID 65 (E): HA 4.003 4.003 4.249 -0.246 RESID 65 (E): C 176.781 176.781 176.644 0.137 RESID 65 (E): CA 57.682 57.682 56.470 1.212 RESID 65 (E): CB 29.900 29.900 29.303 0.597 RESID 65 (E): H 8.657 8.657 8.746 -0.089 RESID 66 (W): N 125.730 125.730 127.207 -1.477 RESID 66 (W): HA 4.404 4.404 4.270 0.134 RESID 66 (W): C 175.460 175.460 175.147 0.313 RESID 66 (W): CA 57.625 57.625 57.617 0.008 RESID 66 (W): CB 29.358 29.358 30.095 -0.737 RESID 66 (W): H 8.499 8.499 8.272 0.227 RESID 67 (K): N 127.396 127.396 127.062 0.334 RESID 67 (K): HA 4.018 4.018 3.972 0.046 RESID 67 (K): C 175.180 175.180 175.102 0.078 RESID 67 (K): CA 54.514 54.514 53.419 1.095 RESID 67 (K): CB 36.231 36.231 35.355 0.876 RESID 67 (K): H 6.930 6.930 8.432 -1.502 RESID 68 (F): N 121.511 121.511 124.376 -2.865 RESID 68 (F): HA 4.108 4.108 4.036 0.072 RESID 68 (F): C 176.613 176.613 175.335 1.278 RESID 68 (F): CA 59.961 59.961 57.271 2.690 RESID 68 (F): CB 39.262 39.262 37.289 1.973 RESID 68 (F): H 8.430 8.430 8.397 0.033 RESID 69 (K): N 124.210 124.210 122.327 1.883 RESID 69 (K): HA 3.995 3.995 4.167 -0.172 RESID 69 (K): C 175.651 175.651 176.072 -0.421 RESID 69 (K): CA 57.320 57.320 56.639 0.681 RESID 69 (K): CB 33.361 33.361 34.062 -0.701 RESID 69 (K): H 8.738 8.738 8.120 0.618 N HA C CA CB H RESID 3 (V): 1.045 -0.289 1.008 0.460 -1.582 0.288 RESID 4 (A): -0.946 -0.399 0.586 0.687 -0.687 0.061 RESID 5 (N): -2.391 -0.158 0.500 0.336 0.578 -0.497 RESID 6 (D): 0.428 -0.133 1.533 1.076 0.597 0.308 RESID 7 (E): 2.051 0.550 0.984 -0.256 2.966 -0.377 RESID 8 (N): 2.279 -0.241 -2.694 0.392 1.678 -0.361 RESID 9 (C): 1.648 -0.062 1.710 -1.689 2.674 -0.230 RESID 10 (G): 7.351 ----- -0.340 1.427 ----- 1.447 RESID 11 (I): -0.794 -0.239 -0.137 -0.199 0.598 0.982 RESID 12 (C): 0.686 -0.027 2.123 1.883 2.415 -0.052 RESID 13 (R): -1.905 -0.310 0.257 0.774 -0.581 -0.248 RESID 14 (M): 0.645 -0.084 0.659 0.470 -0.641 1.023 RESID 15 (A): -6.959 0.068 1.565 0.094 0.225 -0.522 RESID 16 (F): -1.771 -0.207 -0.428 0.644 0.238 -0.245 RESID 17 (N): -4.107 -0.122 0.125 -0.366 -1.842 -0.245 RESID 18 (G): -0.045 ----- 0.843 0.239 ----- -0.739 RESID 19 (C): -0.683 -0.165 -1.375 1.649 1.148 0.076 RESID 20 (C): 4.216 -0.332 -0.292 -0.132 0.551 -0.188 RESID 21 (P): ----- -0.216 ----- 0.175 1.024 ----- RESID 22 (D): -0.720 0.067 1.226 0.461 2.160 -0.081 RESID 23 (C): 3.846 -0.242 1.208 2.949 2.629 -0.316 RESID 24 (K): -10.467 -0.207 1.959 1.000 2.059 -0.286 RESID 25 (V): -5.858 -0.170 -0.125 1.132 -0.619 -0.689 RESID 26 (P): ----- -0.232 ----- 0.216 2.052 ----- RESID 27 (G): -0.704 ----- 2.605 -0.590 ----- 0.589 RESID 28 (D): 4.602 -0.497 0.812 2.412 -0.389 -0.093 RESID 29 (D): -2.931 -0.238 -0.127 2.163 2.629 -0.273 RESID 30 (C): 4.137 -0.498 -1.169 0.421 0.271 0.045 RESID 31 (P): ----- 0.115 ----- 0.163 1.637 ----- RESID 32 (L): 2.885 0.221 0.991 0.243 0.391 0.609 RESID 33 (V): -1.618 0.197 -2.566 0.274 0.697 0.425 RESID 34 (W): -2.394 0.461 1.320 1.538 0.338 0.443 RESID 35 (G): -0.018 ----- 3.538 -0.056 ----- 0.446 RESID 36 (Q): 3.402 -0.323 0.662 0.146 -0.835 -0.188 RESID 37 (C): 0.966 -0.541 -0.199 2.352 0.662 -0.221 RESID 38 (S): -0.026 -0.329 -0.548 2.406 ----- -0.744 RESID 39 (H): 2.391 -0.000 -0.815 4.522 1.863 -0.398 RESID 40 (C): -2.860 0.320 -0.597 -1.404 -0.379 -0.436 RESID 41 (F): 0.520 0.814 2.407 0.278 1.996 -0.023 RESID 42 (H): -4.302 0.330 1.128 3.326 0.403 -0.063 RESID 43 (M): 2.386 -0.016 0.642 -1.348 0.387 0.996 RESID 44 (H): -0.063 0.040 0.584 -0.352 3.658 1.706 RESID 45 (C): -1.866 -0.121 0.801 -0.843 1.881 -1.288 RESID 46 (I): -1.906 -0.032 -1.039 -4.322 -0.517 -0.227 RESID 47 (L): 1.720 0.086 1.113 -0.181 -0.508 -0.204 RESID 48 (K): -0.095 -0.257 0.812 -0.015 0.671 -1.086 RESID 49 (W): 0.199 -0.311 0.318 0.269 0.231 0.178 RESID 50 (L): 0.822 -0.101 2.705 2.192 -0.750 0.694 RESID 51 (H): -1.593 -0.255 0.057 0.850 -0.763 -0.632 RESID 52 (A): -1.541 -0.520 0.335 0.301 -0.954 -0.777 RESID 53 (Q): -1.196 -0.135 0.015 -1.241 0.099 -0.582 RESID 54 (Q): 0.491 -0.270 -0.477 1.401 -0.207 -0.499 RESID 55 (V): -1.552 -0.036 0.056 1.360 0.715 0.326 RESID 56 (Q): 1.789 -0.159 -1.098 -0.250 -0.009 -0.337 RESID 57 (Q): 3.693 0.195 -0.089 -1.050 0.426 -0.169 RESID 58 (H): 1.484 0.858 -2.516 -2.989 3.548 0.602 RESID 59 (C): -0.612 0.348 1.472 -5.067 4.365 0.696 RESID 60 (P): ----- -0.555 ----- -0.253 -0.495 ----- RESID 61 (M): 1.720 -0.134 0.776 -0.242 -0.857 1.601 RESID 62 (C): -1.425 0.475 0.428 -0.554 4.822 -0.089 RESID 63 (R): -2.463 -0.389 -0.507 1.955 -3.438 -0.211 RESID 64 (Q): 1.164 -0.232 -0.222 1.590 1.112 0.033 RESID 65 (E): 0.331 -0.246 0.137 1.212 0.597 -0.089 RESID 66 (W): -1.477 0.134 0.313 0.008 -0.737 0.227 RESID 67 (K): 0.334 0.046 0.078 1.095 0.876 -1.502 RESID 68 (F): -2.865 0.072 1.278 2.690 1.973 0.033 RESID 69 (K): 1.883 -0.172 -0.421 0.681 -0.701 0.618 DATA CS_STAT_INFO N RMS: 2.833 ppm Count: 63 Average Difference: 0.143 +/- 2.852 ppm DATA CS_STAT_INFO HA RMS: 0.390 ppm Count: 72 Average Difference: 0.121 +/- 0.374 ppm DATA CS_STAT_INFO C RMS: 1.240 ppm Count: 63 Average Difference: -0.379 +/- 1.190 ppm DATA CS_STAT_INFO CA RMS: 1.581 ppm Count: 68 Average Difference: -0.422 +/- 1.535 ppm DATA CS_STAT_INFO CB RMS: 1.649 ppm Count: 63 Average Difference: -0.675 +/- 1.517 ppm DATA CS_STAT_INFO HN RMS: 0.621 ppm Count: 63 Average Difference: 0.012 +/- 0.626 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.417 4.417 4.555 -0.138 RESID 2 (S): CA 58.322 58.322 58.456 -0.134 RESID 2 (S): CB 64.169 64.169 63.402 0.767 RESID 3 (V): N 121.214 121.214 125.604 -4.390 RESID 3 (V): HA 4.046 4.046 4.244 -0.198 RESID 3 (V): C 175.879 175.879 176.321 -0.442 RESID 3 (V): CA 62.138 62.138 62.602 -0.464 RESID 3 (V): CB 32.958 32.958 32.192 0.766 RESID 3 (V): H 8.170 8.170 8.691 -0.521 RESID 4 (A): N 127.312 127.312 122.447 4.865 RESID 4 (A): HA 4.197 4.197 4.480 -0.283 RESID 4 (A): C 177.497 177.497 176.592 0.905 RESID 4 (A): CA 52.439 52.439 52.227 0.212 RESID 4 (A): CB 19.424 19.424 19.350 0.074 RESID 4 (A): H 8.294 8.294 8.002 0.292 RESID 5 (N): N 117.674 117.674 118.555 -0.881 RESID 5 (N): HA 4.565 4.565 4.793 -0.228 RESID 5 (N): C 175.048 175.048 174.469 0.579 RESID 5 (N): CA 53.725 53.725 53.021 0.704 RESID 5 (N): CB 39.197 39.197 39.310 -0.113 RESID 5 (N): H 8.252 8.252 8.046 0.206 RESID 6 (D): N 119.896 119.896 122.439 -2.543 RESID 6 (D): HA 4.520 4.520 4.657 -0.137 RESID 6 (D): C 176.269 176.269 176.176 0.093 RESID 6 (D): CA 54.497 54.497 53.908 0.589 RESID 6 (D): CB 41.104 41.104 41.101 0.003 RESID 6 (D): H 8.215 8.215 8.673 -0.458 RESID 7 (E): N 119.101 119.101 116.107 2.994 RESID 7 (E): HA 4.243 4.243 4.280 -0.037 RESID 7 (E): C 175.006 175.006 175.013 -0.007 RESID 7 (E): CA 56.689 56.689 56.512 0.177 RESID 7 (E): CB 30.379 30.379 29.131 1.248 RESID 7 (E): H 8.065 8.065 8.092 -0.027 RESID 8 (N): N 116.852 116.852 116.987 -0.135 RESID 8 (N): HA 4.158 4.158 4.301 -0.143 RESID 8 (N): C 172.706 172.706 174.932 -2.226 RESID 8 (N): CA 51.165 51.165 51.943 -0.778 RESID 8 (N): CB 40.702 40.702 39.550 1.152 RESID 8 (N): H 7.505 7.505 7.393 0.112 RESID 9 (C): N 122.855 122.855 121.490 1.365 RESID 9 (C): HA 3.794 3.794 3.717 0.077 RESID 9 (C): C 178.370 178.370 176.471 1.899 RESID 9 (C): CA 59.552 59.552 60.877 -1.325 RESID 9 (C): CB 31.526 31.526 28.961 2.565 RESID 9 (C): H 7.614 7.614 7.434 0.180 RESID 10 (G): N 117.295 117.295 111.616 5.679 RESID 10 (G): C 174.111 174.111 174.786 -0.675 RESID 10 (G): CA 46.967 46.967 45.732 1.235 RESID 10 (G): H 9.235 9.235 7.878 1.357 RESID 11 (I): N 119.811 119.811 122.287 -2.476 RESID 11 (I): HA 3.809 3.809 4.034 -0.225 RESID 11 (I): C 176.121 176.121 176.700 -0.579 RESID 11 (I): CA 64.041 64.041 63.807 0.234 RESID 11 (I): CB 39.411 39.411 38.782 0.629 RESID 11 (I): H 8.285 8.285 7.702 0.583 RESID 12 (C): N 116.728 116.728 117.076 -0.348 RESID 12 (C): HA 4.576 4.576 4.738 -0.162 RESID 12 (C): C 175.975 175.975 173.898 2.077 RESID 12 (C): CA 59.225 59.225 56.580 2.645 RESID 12 (C): CB 32.246 32.246 29.367 2.879 RESID 12 (C): H 7.607 7.607 7.459 0.148 RESID 13 (R): N 116.073 116.073 116.075 -0.002 RESID 13 (R): HA 3.742 3.742 4.046 -0.304 RESID 13 (R): C 174.979 174.979 174.800 0.179 RESID 13 (R): CA 57.636 57.636 56.490 1.146 RESID 13 (R): CB 26.326 26.326 26.786 -0.460 RESID 13 (R): H 7.987 7.987 8.223 -0.236 RESID 14 (M): N 119.313 119.313 119.089 0.224 RESID 14 (M): HA 4.547 4.547 4.505 0.042 RESID 14 (M): C 176.143 176.143 175.577 0.566 RESID 14 (M): CA 54.208 54.208 53.928 0.280 RESID 14 (M): CB 33.951 33.951 34.506 -0.555 RESID 14 (M): H 8.624 8.624 7.590 1.034 RESID 15 (A): N 122.683 122.683 129.791 -7.108 RESID 15 (A): HA 4.272 4.272 4.050 0.222 RESID 15 (A): C 180.117 180.117 178.258 1.859 RESID 15 (A): CA 52.346 52.346 52.203 0.143 RESID 15 (A): CB 19.487 19.487 19.073 0.414 RESID 15 (A): H 7.965 7.965 8.434 -0.469 RESID 16 (F): N 119.313 119.313 120.600 -1.287 RESID 16 (F): HA 4.041 4.041 4.059 -0.018 RESID 16 (F): C 176.423 176.423 176.495 -0.072 RESID 16 (F): CA 59.130 59.130 59.395 -0.265 RESID 16 (F): CB 38.390 38.390 38.448 -0.058 RESID 16 (F): H 8.095 8.095 8.107 -0.012 RESID 17 (N): N 112.313 112.313 116.439 -4.126 RESID 17 (N): HA 4.636 4.636 4.849 -0.213 RESID 17 (N): C 175.337 175.337 175.026 0.311 RESID 17 (N): CA 52.961 52.961 53.418 -0.457 RESID 17 (N): CB 37.174 37.174 38.574 -1.400 RESID 17 (N): H 7.823 7.823 8.107 -0.284 RESID 18 (G): N 107.742 107.742 108.678 -0.936 RESID 18 (G): C 173.759 173.759 172.522 1.237 RESID 18 (G): CA 44.464 44.464 44.716 -0.252 RESID 18 (G): H 7.579 7.579 8.434 -0.855 RESID 19 (C): N 117.050 117.050 117.722 -0.672 RESID 19 (C): HA 4.571 4.571 4.839 -0.268 RESID 19 (C): C 174.039 174.039 175.062 -1.023 RESID 19 (C): CA 58.433 58.433 55.883 2.550 RESID 19 (C): CB 30.681 30.681 29.270 1.411 RESID 19 (C): H 8.198 8.198 8.329 -0.131 RESID 20 (C): N 123.923 123.923 123.354 0.569 RESID 20 (C): HA 4.011 4.011 4.225 -0.214 RESID 20 (C): C 173.736 173.736 175.178 -1.442 RESID 20 (C): CA 57.999 57.999 59.238 -1.239 RESID 20 (C): CB 28.205 28.205 26.825 1.380 RESID 20 (C): H 8.466 8.466 8.253 0.213 RESID 21 (P): HA 4.029 4.029 4.235 -0.206 RESID 21 (P): CA 65.426 65.426 65.118 0.308 RESID 21 (P): CB 32.801 32.801 32.295 0.506 RESID 22 (D): N 117.053 117.053 117.463 -0.410 RESID 22 (D): HA 4.505 4.505 4.485 0.020 RESID 22 (D): C 176.501 176.501 175.941 0.560 RESID 22 (D): CA 55.017 55.017 54.738 0.279 RESID 22 (D): CB 42.522 42.522 39.904 2.618 RESID 22 (D): H 8.395 8.395 8.427 -0.032 RESID 23 (C): N 123.353 123.353 118.922 4.431 RESID 23 (C): HA 4.293 4.293 4.406 -0.113 RESID 23 (C): C 175.214 175.214 175.210 0.004 RESID 23 (C): CA 61.633 61.633 58.867 2.766 RESID 23 (C): CB 31.542 31.542 28.332 3.210 RESID 23 (C): H 7.246 7.246 7.565 -0.319 RESID 24 (K): N 117.539 117.539 127.182 -9.643 RESID 24 (K): HA 4.230 4.230 4.039 0.191 RESID 24 (K): C 177.106 177.106 176.407 0.699 RESID 24 (K): CA 56.921 56.921 56.806 0.115 RESID 24 (K): CB 34.615 34.615 32.559 2.057 RESID 24 (K): H 8.173 8.173 8.554 -0.381 RESID 25 (V): N 120.661 120.661 119.591 1.070 RESID 25 (V): HA 4.429 4.429 3.875 0.554 RESID 25 (V): C 174.027 174.027 174.514 -0.487 RESID 25 (V): CA 59.934 59.934 62.501 -2.567 RESID 25 (V): CB 33.507 33.507 31.802 1.705 RESID 25 (V): H 7.787 7.787 7.653 0.134 RESID 26 (P): HA 4.336 4.336 4.384 -0.048 RESID 26 (P): CA 63.279 63.279 63.386 -0.107 RESID 26 (P): CB 32.077 32.077 32.328 -0.251 RESID 27 (G): N 109.926 109.926 107.267 2.659 RESID 27 (G): C 175.169 175.169 173.368 1.801 RESID 27 (G): CA 45.042 45.042 45.194 -0.152 RESID 27 (G): H 8.569 8.569 7.732 0.837 RESID 28 (D): N 122.592 122.592 119.780 2.812 RESID 28 (D): HA 4.231 4.231 4.764 -0.533 RESID 28 (D): C 176.602 176.602 175.436 1.166 RESID 28 (D): CA 56.402 56.402 54.313 2.089 RESID 28 (D): CB 40.912 40.912 42.148 -1.236 RESID 28 (D): H 8.214 8.214 8.281 -0.067 RESID 29 (D): N 117.500 117.500 122.366 -4.866 RESID 29 (D): HA 4.447 4.447 4.661 -0.214 RESID 29 (D): C 175.505 175.505 176.070 -0.565 RESID 29 (D): CA 55.266 55.266 54.631 0.635 RESID 29 (D): CB 41.225 41.225 39.920 1.305 RESID 29 (D): H 8.271 8.271 8.395 -0.124 RESID 30 (C): N 124.470 124.470 122.652 1.818 RESID 30 (C): HA 4.390 4.390 5.077 -0.687 RESID 30 (C): C 171.755 171.755 172.717 -0.962 RESID 30 (C): CA 57.676 57.676 55.823 1.853 RESID 30 (C): CB 29.154 29.154 27.914 1.240 RESID 30 (C): H 7.912 7.912 8.308 -0.396 RESID 31 (P): HA 4.687 4.687 4.617 0.070 RESID 31 (P): CA 62.875 62.875 62.650 0.225 RESID 31 (P): CB 33.984 33.984 32.287 1.697 RESID 32 (L): N 120.023 120.023 116.643 3.380 RESID 32 (L): HA 4.716 4.716 4.536 0.180 RESID 32 (L): C 176.300 176.300 175.291 1.009 RESID 32 (L): CA 53.921 53.921 53.666 0.255 RESID 32 (L): CB 43.336 43.336 44.290 -0.954 RESID 32 (L): H 8.580 8.580 8.017 0.563 RESID 33 (V): N 116.217 116.217 117.260 -1.043 RESID 33 (V): HA 4.663 4.663 4.648 0.015 RESID 33 (V): C 171.374 171.374 174.370 -2.996 RESID 33 (V): CA 60.449 60.449 60.717 -0.268 RESID 33 (V): CB 36.448 36.448 34.769 1.679 RESID 33 (V): H 8.594 8.594 8.024 0.570 RESID 34 (W): N 122.711 122.711 122.716 -0.005 RESID 34 (W): HA 5.339 5.339 5.179 0.160 RESID 34 (W): C 176.770 176.770 175.779 0.991 RESID 34 (W): CA 57.267 57.267 55.631 1.636 RESID 34 (W): CB 33.780 33.780 33.684 0.096 RESID 34 (W): H 8.756 8.756 8.751 0.005 RESID 35 (G): N 107.569 107.569 106.898 0.671 RESID 35 (G): C 177.397 177.397 173.800 3.597 RESID 35 (G): CA 44.070 44.070 44.096 -0.026 RESID 35 (G): H 8.857 8.857 8.487 0.370 RESID 36 (Q): N 122.723 122.723 117.668 5.055 RESID 36 (Q): HA 3.746 3.746 4.085 -0.339 RESID 36 (Q): C 176.445 176.445 176.390 0.055 RESID 36 (Q): CA 58.429 58.429 58.067 0.362 RESID 36 (Q): CB 27.631 27.631 28.392 -0.761 RESID 36 (Q): H 8.338 8.338 8.583 -0.245 RESID 37 (C): N 115.763 115.763 113.617 2.146 RESID 37 (C): HA 4.284 4.284 4.915 -0.631 RESID 37 (C): C 175.281 175.281 175.721 -0.440 RESID 37 (C): CA 58.395 58.395 56.190 2.205 RESID 37 (C): CB 31.143 31.143 31.342 -0.199 RESID 37 (C): H 7.622 7.622 7.811 -0.189 RESID 38 (S): N 114.540 114.540 114.900 -0.360 RESID 38 (S): HA 4.004 4.004 4.266 -0.262 RESID 38 (S): C 173.389 173.389 174.436 -1.047 RESID 38 (S): CA 62.285 62.285 61.066 1.219 RESID 38 (S): H 7.716 7.716 8.627 -0.911 RESID 39 (H): N 121.947 121.947 121.734 0.213 RESID 39 (H): HA 4.444 4.444 4.339 0.105 RESID 39 (H): C 172.326 172.326 173.629 -1.303 RESID 39 (H): CA 61.320 61.320 57.139 4.181 RESID 39 (H): CB 31.523 31.523 29.536 1.987 RESID 39 (H): H 7.829 7.829 7.487 0.342 RESID 40 (C): N 121.859 121.859 124.020 -2.161 RESID 40 (C): HA 4.609 4.609 4.593 0.016 RESID 40 (C): C 171.900 171.900 172.451 -0.551 RESID 40 (C): CA 55.791 55.791 55.091 0.700 RESID 40 (C): CB 28.964 28.964 27.471 1.493 RESID 40 (C): H 8.049 8.049 8.572 -0.523 RESID 41 (F): N 120.690 120.690 120.672 0.018 RESID 41 (F): HA 5.177 5.177 4.684 0.493 RESID 41 (F): C 176.613 176.613 174.885 1.728 RESID 41 (F): CA 56.033 56.033 55.988 0.045 RESID 41 (F): CB 45.760 45.760 43.549 2.211 RESID 41 (F): H 8.368 8.368 8.435 -0.067 RESID 42 (H): N 117.057 117.057 122.845 -5.788 RESID 42 (H): HA 4.669 4.669 4.372 0.297 RESID 42 (H): C 177.464 177.464 176.204 1.260 RESID 42 (H): CA 60.425 60.425 58.251 2.174 RESID 42 (H): CB 29.740 29.740 29.743 -0.003 RESID 42 (H): H 8.384 8.384 8.992 -0.608 RESID 43 (M): N 128.543 128.543 125.941 2.602 RESID 43 (M): HA 3.965 3.965 4.004 -0.039 RESID 43 (M): C 177.845 177.845 177.413 0.432 RESID 43 (M): CA 59.209 59.209 60.536 -1.327 RESID 43 (M): CB 33.009 33.009 32.654 0.355 RESID 43 (M): H 9.439 9.439 7.894 1.545 RESID 44 (H): N 116.500 116.500 117.220 -0.720 RESID 44 (H): HA 4.256 4.256 4.208 0.048 RESID 44 (H): C 178.405 178.405 177.819 0.586 RESID 44 (H): CA 58.793 58.793 59.264 -0.471 RESID 44 (H): CB 32.747 32.747 29.090 3.657 RESID 44 (H): H 9.747 9.747 7.881 1.866 RESID 45 (C): N 115.950 115.950 117.727 -1.777 RESID 45 (C): HA 4.000 4.000 4.107 -0.107 RESID 45 (C): C 177.957 177.957 176.918 1.039 RESID 45 (C): CA 62.923 62.923 64.072 -1.149 RESID 45 (C): CB 29.102 29.102 26.823 2.279 RESID 45 (C): H 6.845 6.845 8.354 -1.509 RESID 46 (I): N 119.362 119.362 121.327 -1.965 RESID 46 (I): HA 3.665 3.665 3.731 -0.066 RESID 46 (I): C 176.613 176.613 177.840 -1.227 RESID 46 (I): CA 60.242 60.242 64.498 -4.256 RESID 46 (I): CB 37.319 37.319 37.823 -0.504 RESID 46 (I): H 7.816 7.816 8.016 -0.200 RESID 47 (L): N 122.180 122.180 120.507 1.673 RESID 47 (L): HA 3.873 3.873 4.149 -0.276 RESID 47 (L): C 179.726 179.726 179.013 0.713 RESID 47 (L): CA 58.633 58.633 59.085 -0.452 RESID 47 (L): CB 41.123 41.123 41.960 -0.837 RESID 47 (L): H 8.266 8.266 8.667 -0.401 RESID 48 (K): N 118.251 118.251 118.738 -0.487 RESID 48 (K): HA 3.864 3.864 4.225 -0.361 RESID 48 (K): C 179.423 179.423 178.768 0.655 RESID 48 (K): CA 59.987 59.987 59.952 0.035 RESID 48 (K): CB 32.765 32.765 32.118 0.647 RESID 48 (K): H 7.147 7.147 8.458 -1.311 RESID 49 (W): N 120.745 120.745 121.445 -0.700 RESID 49 (W): HA 4.080 4.080 4.338 -0.258 RESID 49 (W): C 178.147 178.147 178.251 -0.104 RESID 49 (W): CA 60.545 60.545 60.797 -0.253 RESID 49 (W): CB 29.415 29.415 29.393 0.022 RESID 49 (W): H 7.709 7.709 8.156 -0.447 RESID 50 (L): N 117.236 117.236 117.238 -0.002 RESID 50 (L): HA 3.605 3.605 3.583 0.022 RESID 50 (L): C 179.658 179.658 176.749 2.909 RESID 50 (L): CA 57.330 57.330 55.193 2.137 RESID 50 (L): CB 41.416 41.416 41.947 -0.531 RESID 50 (L): H 8.512 8.512 7.885 0.627 RESID 51 (H): N 115.650 115.650 117.742 -2.092 RESID 51 (H): HA 4.274 4.274 4.522 -0.248 RESID 51 (H): C 175.942 175.942 175.677 0.265 RESID 51 (H): CA 57.320 57.320 57.227 0.093 RESID 51 (H): CB 29.487 29.487 30.395 -0.908 RESID 51 (H): H 7.713 7.713 8.324 -0.611 RESID 52 (A): N 119.779 119.779 121.284 -1.505 RESID 52 (A): HA 4.023 4.023 4.350 -0.327 RESID 52 (A): C 177.834 177.834 177.392 0.442 RESID 52 (A): CA 52.865 52.865 52.318 0.548 RESID 52 (A): CB 18.951 18.951 20.267 -1.315 RESID 52 (A): H 7.191 7.191 7.815 -0.624 RESID 53 (Q): N 117.047 117.047 118.426 -1.379 RESID 53 (Q): HA 3.933 3.933 4.167 -0.234 RESID 53 (Q): C 175.998 175.998 175.079 0.919 RESID 53 (Q): CA 55.482 55.482 56.354 -0.872 RESID 53 (Q): CB 28.887 28.887 29.152 -0.265 RESID 53 (Q): H 7.317 7.317 7.605 -0.288 RESID 54 (Q): N 118.463 118.463 119.191 -0.728 RESID 54 (Q): HA 3.989 3.989 4.421 -0.432 RESID 54 (Q): C 176.300 176.300 176.143 0.157 RESID 54 (Q): CA 57.314 57.314 55.953 1.361 RESID 54 (Q): CB 28.823 28.823 29.125 -0.302 RESID 54 (Q): H 7.949 7.949 8.635 -0.686 RESID 55 (V): N 116.755 116.755 116.657 0.098 RESID 55 (V): HA 3.884 3.884 4.034 -0.150 RESID 55 (V): C 175.774 175.774 175.496 0.278 RESID 55 (V): CA 63.210 63.210 62.502 0.708 RESID 55 (V): CB 32.870 32.870 32.353 0.516 RESID 55 (V): H 7.801 7.801 7.749 0.052 RESID 56 (Q): N 120.192 120.192 118.805 1.387 RESID 56 (Q): HA 4.117 4.117 4.575 -0.458 RESID 56 (Q): C 175.236 175.236 174.676 0.560 RESID 56 (Q): CA 55.697 55.697 55.232 0.465 RESID 56 (Q): CB 29.319 29.319 31.420 -2.101 RESID 56 (Q): H 8.018 8.018 7.787 0.231 RESID 57 (Q): N 121.276 121.276 119.472 1.804 RESID 57 (Q): HA 4.204 4.204 4.138 0.066 RESID 57 (Q): C 175.819 175.819 175.433 0.386 RESID 57 (Q): CA 55.617 55.617 55.532 0.084 RESID 57 (Q): CB 29.094 29.094 29.104 -0.010 RESID 57 (Q): H 8.471 8.471 8.589 -0.118 RESID 58 (H): N 120.001 120.001 119.347 0.654 RESID 58 (H): HA 5.174 5.174 4.546 0.628 RESID 58 (H): C 173.636 173.636 176.322 -2.686 RESID 58 (H): CA 54.353 54.353 57.162 -2.809 RESID 58 (H): CB 33.057 33.057 29.368 3.689 RESID 58 (H): H 8.366 8.366 7.977 0.389 RESID 59 (C): N 121.924 121.924 121.816 0.108 RESID 59 (C): HA 4.442 4.442 4.003 0.439 RESID 59 (C): C 176.334 176.334 174.866 1.468 RESID 59 (C): CA 56.772 56.772 61.097 -4.325 RESID 59 (C): CB 32.642 32.642 28.309 4.332 RESID 59 (C): H 9.035 9.035 8.883 0.152 RESID 60 (P): HA 3.813 3.813 4.301 -0.488 RESID 60 (P): CA 64.661 64.661 64.573 0.088 RESID 60 (P): CB 30.659 30.659 30.997 -0.338 RESID 61 (M): N 117.676 117.676 114.311 3.365 RESID 61 (M): HA 4.317 4.317 4.388 -0.071 RESID 61 (M): C 177.117 177.117 177.312 -0.195 RESID 61 (M): CA 56.408 56.408 56.298 0.110 RESID 61 (M): CB 32.551 32.551 33.199 -0.648 RESID 61 (M): H 9.135 9.135 7.569 1.566 RESID 62 (C): N 117.214 117.214 119.688 -2.474 RESID 62 (C): HA 4.874 4.874 4.304 0.570 RESID 62 (C): C 175.740 175.740 175.638 0.102 RESID 62 (C): CA 58.273 58.273 59.613 -1.340 RESID 62 (C): CB 32.776 32.776 26.664 6.112 RESID 62 (C): H 8.011 8.011 7.997 0.014 RESID 63 (R): N 116.555 116.555 116.862 -0.307 RESID 63 (R): HA 3.925 3.925 4.180 -0.255 RESID 63 (R): C 175.326 175.326 174.938 0.388 RESID 63 (R): CA 58.073 58.073 57.624 0.449 RESID 63 (R): CB 27.136 27.136 28.466 -1.330 RESID 63 (R): H 8.086 8.086 7.615 0.471 RESID 64 (Q): N 118.932 118.932 117.313 1.619 RESID 64 (Q): HA 4.259 4.259 4.663 -0.404 RESID 64 (Q): C 176.054 176.054 175.989 0.065 RESID 64 (Q): CA 56.316 56.316 54.766 1.550 RESID 64 (Q): CB 30.083 30.083 30.342 -0.259 RESID 64 (Q): H 8.003 8.003 8.003 -0.000 RESID 65 (E): N 122.038 122.038 121.842 0.196 RESID 65 (E): HA 4.003 4.003 4.188 -0.185 RESID 65 (E): C 176.781 176.781 176.383 0.398 RESID 65 (E): CA 57.682 57.682 56.542 1.140 RESID 65 (E): CB 29.900 29.900 28.581 1.319 RESID 65 (E): H 8.657 8.657 8.801 -0.144 RESID 66 (W): N 125.730 125.730 127.800 -2.070 RESID 66 (W): HA 4.404 4.404 4.255 0.149 RESID 66 (W): C 175.460 175.460 175.101 0.359 RESID 66 (W): CA 57.625 57.625 57.632 -0.007 RESID 66 (W): CB 29.358 29.358 29.994 -0.636 RESID 66 (W): H 8.499 8.499 7.955 0.544 RESID 67 (K): N 127.396 127.396 127.437 -0.041 RESID 67 (K): HA 4.018 4.018 4.073 -0.055 RESID 67 (K): C 175.180 175.180 175.227 -0.047 RESID 67 (K): CA 54.514 54.514 53.489 1.025 RESID 67 (K): CB 36.231 36.231 34.672 1.560 RESID 67 (K): H 6.930 6.930 8.542 -1.612 RESID 68 (F): N 121.511 121.511 125.167 -3.656 RESID 68 (F): HA 4.108 4.108 3.910 0.198 RESID 68 (F): C 176.613 176.613 175.102 1.511 RESID 68 (F): CA 59.961 59.961 57.795 2.166 RESID 68 (F): CB 39.262 39.262 37.595 1.667 RESID 68 (F): H 8.430 8.430 8.537 -0.107 RESID 69 (K): N 124.210 124.210 122.185 2.025 RESID 69 (K): HA 3.995 3.995 4.098 -0.103 RESID 69 (K): C 175.651 175.651 176.375 -0.724 RESID 69 (K): CA 57.320 57.320 57.078 0.242 RESID 69 (K): CB 33.361 33.361 33.595 -0.234 RESID 69 (K): H 8.738 8.738 8.061 0.677 N HA C CA CB H RESID 3 (V): -4.390 -0.198 -0.442 -0.464 0.766 -0.521 RESID 4 (A): 4.865 -0.283 0.905 0.212 0.074 0.292 RESID 5 (N): -0.881 -0.228 0.579 0.704 -0.113 0.206 RESID 6 (D): -2.543 -0.137 0.093 0.589 0.003 -0.458 RESID 7 (E): 2.994 -0.037 -0.007 0.177 1.248 -0.027 RESID 8 (N): -0.135 -0.143 -2.226 -0.778 1.152 0.112 RESID 9 (C): 1.365 0.077 1.899 -1.325 2.565 0.180 RESID 10 (G): 5.679 ----- -0.675 1.235 ----- 1.357 RESID 11 (I): -2.476 -0.225 -0.579 0.234 0.629 0.583 RESID 12 (C): -0.348 -0.162 2.077 2.645 2.879 0.148 RESID 13 (R): -0.002 -0.304 0.179 1.146 -0.460 -0.236 RESID 14 (M): 0.224 0.042 0.566 0.280 -0.555 1.034 RESID 15 (A): -7.108 0.222 1.859 0.143 0.414 -0.469 RESID 16 (F): -1.287 -0.018 -0.072 -0.265 -0.058 -0.012 RESID 17 (N): -4.126 -0.213 0.311 -0.457 -1.400 -0.284 RESID 18 (G): -0.936 ----- 1.237 -0.252 ----- -0.855 RESID 19 (C): -0.672 -0.268 -1.023 2.550 1.411 -0.131 RESID 20 (C): 0.569 -0.214 -1.442 -1.239 1.380 0.213 RESID 21 (P): ----- -0.206 ----- 0.308 0.506 ----- RESID 22 (D): -0.410 0.020 0.560 0.279 2.618 -0.032 RESID 23 (C): 4.431 -0.113 0.004 2.766 3.210 -0.319 RESID 24 (K): -9.643 0.191 0.699 0.115 2.057 -0.381 RESID 25 (V): 1.070 0.554 -0.487 -2.567 1.705 0.134 RESID 26 (P): ----- -0.048 ----- -0.107 -0.251 ----- RESID 27 (G): 2.659 ----- 1.801 -0.152 ----- 0.837 RESID 28 (D): 2.812 -0.533 1.166 2.089 -1.236 -0.067 RESID 29 (D): -4.866 -0.214 -0.565 0.635 1.305 -0.124 RESID 30 (C): 1.818 -0.687 -0.962 1.853 1.240 -0.396 RESID 31 (P): ----- 0.070 ----- 0.225 1.697 ----- RESID 32 (L): 3.380 0.180 1.009 0.255 -0.954 0.563 RESID 33 (V): -1.043 0.015 -2.996 -0.268 1.679 0.570 RESID 34 (W): -0.005 0.160 0.991 1.636 0.096 0.005 RESID 35 (G): 0.671 ----- 3.597 -0.026 ----- 0.370 RESID 36 (Q): 5.055 -0.339 0.055 0.362 -0.761 -0.245 RESID 37 (C): 2.146 -0.631 -0.440 2.205 -0.199 -0.189 RESID 38 (S): -0.360 -0.262 -1.047 1.219 ----- -0.911 RESID 39 (H): 0.213 0.105 -1.303 4.181 1.987 0.342 RESID 40 (C): -2.161 0.016 -0.551 0.700 1.493 -0.523 RESID 41 (F): 0.018 0.493 1.728 0.045 2.211 -0.067 RESID 42 (H): -5.788 0.297 1.260 2.174 -0.003 -0.608 RESID 43 (M): 2.602 -0.039 0.432 -1.327 0.355 1.545 RESID 44 (H): -0.720 0.048 0.586 -0.471 3.657 1.866 RESID 45 (C): -1.777 -0.107 1.039 -1.149 2.279 -1.509 RESID 46 (I): -1.965 -0.066 -1.227 -4.256 -0.504 -0.200 RESID 47 (L): 1.673 -0.276 0.713 -0.452 -0.837 -0.401 RESID 48 (K): -0.487 -0.361 0.655 0.035 0.647 -1.311 RESID 49 (W): -0.700 -0.258 -0.104 -0.253 0.022 -0.447 RESID 50 (L): -0.002 0.022 2.909 2.137 -0.531 0.627 RESID 51 (H): -2.092 -0.248 0.265 0.093 -0.908 -0.611 RESID 52 (A): -1.505 -0.327 0.442 0.548 -1.315 -0.624 RESID 53 (Q): -1.379 -0.234 0.919 -0.872 -0.265 -0.288 RESID 54 (Q): -0.728 -0.432 0.157 1.361 -0.302 -0.686 RESID 55 (V): 0.098 -0.150 0.278 0.708 0.516 0.052 RESID 56 (Q): 1.387 -0.458 0.560 0.465 -2.101 0.231 RESID 57 (Q): 1.804 0.066 0.386 0.084 -0.010 -0.118 RESID 58 (H): 0.654 0.628 -2.686 -2.809 3.689 0.389 RESID 59 (C): 0.108 0.439 1.468 -4.325 4.332 0.152 RESID 60 (P): ----- -0.488 ----- 0.088 -0.338 ----- RESID 61 (M): 3.365 -0.071 -0.195 0.110 -0.648 1.566 RESID 62 (C): -2.474 0.570 0.102 -1.340 6.112 0.014 RESID 63 (R): -0.307 -0.255 0.388 0.449 -1.330 0.471 RESID 64 (Q): 1.619 -0.404 0.065 1.550 -0.259 -0.000 RESID 65 (E): 0.196 -0.185 0.398 1.140 1.319 -0.144 RESID 66 (W): -2.070 0.149 0.359 -0.007 -0.636 0.544 RESID 67 (K): -0.041 -0.055 -0.047 1.025 1.560 -1.612 RESID 68 (F): -3.656 0.198 1.511 2.166 1.667 -0.107 RESID 69 (K): 2.025 -0.103 -0.724 0.242 -0.234 0.677 DATA CS_STAT_INFO N RMS: 2.767 ppm Count: 63 Average Difference: 0.216 +/- 2.781 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 72 Average Difference: 0.129 +/- 0.347 ppm DATA CS_STAT_INFO C RMS: 1.189 ppm Count: 63 Average Difference: -0.260 +/- 1.170 ppm DATA CS_STAT_INFO CA RMS: 1.458 ppm Count: 68 Average Difference: -0.263 +/- 1.445 ppm DATA CS_STAT_INFO CB RMS: 1.694 ppm Count: 63 Average Difference: -0.715 +/- 1.548 ppm DATA CS_STAT_INFO HN RMS: 0.654 ppm Count: 63 Average Difference: -0.003 +/- 0.659 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.417 4.417 4.583 -0.166 RESID 2 (S): CA 58.322 58.322 58.275 0.047 RESID 2 (S): CB 64.169 64.169 63.156 1.013 RESID 3 (V): N 121.214 121.214 126.735 -5.521 RESID 3 (V): HA 4.046 4.046 4.293 -0.247 RESID 3 (V): C 175.879 175.879 176.160 -0.281 RESID 3 (V): CA 62.138 62.138 62.036 0.102 RESID 3 (V): CB 32.958 32.958 33.334 -0.376 RESID 3 (V): H 8.170 8.170 8.419 -0.249 RESID 4 (A): N 127.312 127.312 124.909 2.403 RESID 4 (A): HA 4.197 4.197 4.358 -0.161 RESID 4 (A): C 177.497 177.497 176.556 0.941 RESID 4 (A): CA 52.439 52.439 51.606 0.833 RESID 4 (A): CB 19.424 19.424 18.875 0.549 RESID 4 (A): H 8.294 8.294 8.117 0.177 RESID 5 (N): N 117.674 117.674 117.428 0.246 RESID 5 (N): HA 4.565 4.565 4.567 -0.002 RESID 5 (N): C 175.048 175.048 174.521 0.527 RESID 5 (N): CA 53.725 53.725 54.289 -0.564 RESID 5 (N): CB 39.197 39.197 38.834 0.363 RESID 5 (N): H 8.252 8.252 7.865 0.387 RESID 6 (D): N 119.896 119.896 124.291 -4.395 RESID 6 (D): HA 4.520 4.520 4.793 -0.273 RESID 6 (D): C 176.269 176.269 175.398 0.871 RESID 6 (D): CA 54.497 54.497 54.434 0.064 RESID 6 (D): CB 41.104 41.104 41.498 -0.394 RESID 6 (D): H 8.215 8.215 8.716 -0.501 RESID 7 (E): N 119.101 119.101 118.465 0.636 RESID 7 (E): HA 4.243 4.243 4.528 -0.285 RESID 7 (E): C 175.006 175.006 174.751 0.255 RESID 7 (E): CA 56.689 56.689 56.033 0.656 RESID 7 (E): CB 30.379 30.379 29.782 0.597 RESID 7 (E): H 8.065 8.065 8.214 -0.149 RESID 8 (N): N 116.852 116.852 115.896 0.956 RESID 8 (N): HA 4.158 4.158 4.337 -0.179 RESID 8 (N): C 172.706 172.706 175.318 -2.612 RESID 8 (N): CA 51.165 51.165 51.369 -0.204 RESID 8 (N): CB 40.702 40.702 38.842 1.861 RESID 8 (N): H 7.505 7.505 7.710 -0.205 RESID 9 (C): N 122.855 122.855 121.619 1.236 RESID 9 (C): HA 3.794 3.794 3.495 0.299 RESID 9 (C): C 178.370 178.370 176.171 2.199 RESID 9 (C): CA 59.552 59.552 61.249 -1.697 RESID 9 (C): CB 31.526 31.526 28.786 2.740 RESID 9 (C): H 7.614 7.614 7.941 -0.327 RESID 10 (G): N 117.295 117.295 107.844 9.451 RESID 10 (G): C 174.111 174.111 174.940 -0.829 RESID 10 (G): CA 46.967 46.967 45.620 1.347 RESID 10 (G): H 9.235 9.235 7.847 1.388 RESID 11 (I): N 119.811 119.811 118.074 1.737 RESID 11 (I): HA 3.809 3.809 4.262 -0.453 RESID 11 (I): C 176.121 176.121 176.001 0.120 RESID 11 (I): CA 64.041 64.041 63.589 0.452 RESID 11 (I): CB 39.411 39.411 39.131 0.280 RESID 11 (I): H 8.285 8.285 7.271 1.014 RESID 12 (C): N 116.728 116.728 117.841 -1.113 RESID 12 (C): HA 4.576 4.576 4.672 -0.096 RESID 12 (C): C 175.975 175.975 173.971 2.004 RESID 12 (C): CA 59.225 59.225 58.299 0.926 RESID 12 (C): CB 32.246 32.246 30.289 1.957 RESID 12 (C): H 7.607 7.607 7.865 -0.258 RESID 13 (R): N 116.073 116.073 116.546 -0.473 RESID 13 (R): HA 3.742 3.742 4.080 -0.338 RESID 13 (R): C 174.979 174.979 174.857 0.122 RESID 13 (R): CA 57.636 57.636 56.639 0.998 RESID 13 (R): CB 26.326 26.326 27.247 -0.921 RESID 13 (R): H 7.987 7.987 8.023 -0.036 RESID 14 (M): N 119.313 119.313 117.261 2.052 RESID 14 (M): HA 4.547 4.547 4.534 0.013 RESID 14 (M): C 176.143 176.143 175.116 1.027 RESID 14 (M): CA 54.208 54.208 54.113 0.095 RESID 14 (M): CB 33.951 33.951 35.361 -1.410 RESID 14 (M): H 8.624 8.624 7.530 1.094 RESID 15 (A): N 122.683 122.683 128.277 -5.594 RESID 15 (A): HA 4.272 4.272 4.112 0.160 RESID 15 (A): C 180.117 180.117 178.639 1.478 RESID 15 (A): CA 52.346 52.346 52.292 0.054 RESID 15 (A): CB 19.487 19.487 19.152 0.335 RESID 15 (A): H 7.965 7.965 8.387 -0.422 RESID 16 (F): N 119.313 119.313 121.617 -2.304 RESID 16 (F): HA 4.041 4.041 4.370 -0.329 RESID 16 (F): C 176.423 176.423 176.993 -0.570 RESID 16 (F): CA 59.130 59.130 59.891 -0.761 RESID 16 (F): CB 38.390 38.390 38.489 -0.099 RESID 16 (F): H 8.095 8.095 8.405 -0.310 RESID 17 (N): N 112.313 112.313 116.352 -4.039 RESID 17 (N): HA 4.636 4.636 4.693 -0.057 RESID 17 (N): C 175.337 175.337 175.846 -0.509 RESID 17 (N): CA 52.961 52.961 54.770 -1.809 RESID 17 (N): CB 37.174 37.174 38.707 -1.533 RESID 17 (N): H 7.823 7.823 8.345 -0.522 RESID 18 (G): N 107.742 107.742 105.721 2.021 RESID 18 (G): C 173.759 173.759 172.610 1.149 RESID 18 (G): CA 44.464 44.464 44.145 0.319 RESID 18 (G): H 7.579 7.579 7.862 -0.283 RESID 19 (C): N 117.050 117.050 118.119 -1.069 RESID 19 (C): HA 4.571 4.571 4.739 -0.168 RESID 19 (C): C 174.039 174.039 174.687 -0.648 RESID 19 (C): CA 58.433 58.433 55.944 2.489 RESID 19 (C): CB 30.681 30.681 30.608 0.073 RESID 19 (C): H 8.198 8.198 8.305 -0.107 RESID 20 (C): N 123.923 123.923 119.624 4.299 RESID 20 (C): HA 4.011 4.011 4.077 -0.066 RESID 20 (C): C 173.736 173.736 174.502 -0.766 RESID 20 (C): CA 57.999 57.999 58.897 -0.898 RESID 20 (C): CB 28.205 28.205 26.213 1.992 RESID 20 (C): H 8.466 8.466 8.637 -0.171 RESID 21 (P): HA 4.029 4.029 4.349 -0.320 RESID 21 (P): CA 65.426 65.426 64.124 1.302 RESID 21 (P): CB 32.801 32.801 32.140 0.661 RESID 22 (D): N 117.053 117.053 119.103 -2.050 RESID 22 (D): HA 4.505 4.505 4.366 0.139 RESID 22 (D): C 176.501 176.501 176.364 0.137 RESID 22 (D): CA 55.017 55.017 55.830 -0.813 RESID 22 (D): CB 42.522 42.522 40.527 1.995 RESID 22 (D): H 8.395 8.395 8.456 -0.061 RESID 23 (C): N 123.353 123.353 117.194 6.159 RESID 23 (C): HA 4.293 4.293 4.279 0.014 RESID 23 (C): C 175.214 175.214 175.655 -0.441 RESID 23 (C): CA 61.633 61.633 59.437 2.196 RESID 23 (C): CB 31.542 31.542 28.163 3.379 RESID 23 (C): H 7.246 7.246 7.885 -0.639 RESID 24 (K): N 117.539 117.539 127.934 -10.395 RESID 24 (K): HA 4.230 4.230 4.103 0.127 RESID 24 (K): C 177.106 177.106 176.027 1.079 RESID 24 (K): CA 56.921 56.921 57.626 -0.705 RESID 24 (K): CB 34.615 34.615 32.394 2.221 RESID 24 (K): H 8.173 8.173 8.351 -0.178 RESID 25 (V): N 120.661 120.661 117.258 3.403 RESID 25 (V): HA 4.429 4.429 3.886 0.543 RESID 25 (V): C 174.027 174.027 174.148 -0.121 RESID 25 (V): CA 59.934 59.934 62.066 -2.132 RESID 25 (V): CB 33.507 33.507 29.462 4.045 RESID 25 (V): H 7.787 7.787 7.665 0.122 RESID 26 (P): HA 4.336 4.336 4.421 -0.085 RESID 26 (P): CA 63.279 63.279 63.854 -0.575 RESID 26 (P): CB 32.077 32.077 32.473 -0.396 RESID 27 (G): N 109.926 109.926 108.273 1.653 RESID 27 (G): C 175.169 175.169 172.559 2.610 RESID 27 (G): CA 45.042 45.042 45.443 -0.401 RESID 27 (G): H 8.569 8.569 7.701 0.868 RESID 28 (D): N 122.592 122.592 119.974 2.618 RESID 28 (D): HA 4.231 4.231 4.755 -0.524 RESID 28 (D): C 176.602 176.602 175.413 1.189 RESID 28 (D): CA 56.402 56.402 54.100 2.302 RESID 28 (D): CB 40.912 40.912 41.765 -0.853 RESID 28 (D): H 8.214 8.214 8.361 -0.147 RESID 29 (D): N 117.500 117.500 121.852 -4.352 RESID 29 (D): HA 4.447 4.447 4.851 -0.404 RESID 29 (D): C 175.505 175.505 175.225 0.280 RESID 29 (D): CA 55.266 55.266 54.001 1.265 RESID 29 (D): CB 41.225 41.225 40.223 1.002 RESID 29 (D): H 8.271 8.271 8.334 -0.063 RESID 30 (C): N 124.470 124.470 121.501 2.969 RESID 30 (C): HA 4.390 4.390 4.869 -0.479 RESID 30 (C): C 171.755 171.755 172.893 -1.138 RESID 30 (C): CA 57.676 57.676 56.515 1.161 RESID 30 (C): CB 29.154 29.154 29.206 -0.052 RESID 30 (C): H 7.912 7.912 8.335 -0.423 RESID 31 (P): HA 4.687 4.687 4.498 0.189 RESID 31 (P): CA 62.875 62.875 62.764 0.111 RESID 31 (P): CB 33.984 33.984 32.388 1.596 RESID 32 (L): N 120.023 120.023 115.711 4.312 RESID 32 (L): HA 4.716 4.716 4.767 -0.051 RESID 32 (L): C 176.300 176.300 175.099 1.201 RESID 32 (L): CA 53.921 53.921 53.930 -0.009 RESID 32 (L): CB 43.336 43.336 45.243 -1.907 RESID 32 (L): H 8.580 8.580 8.065 0.515 RESID 33 (V): N 116.217 116.217 119.394 -3.177 RESID 33 (V): HA 4.663 4.663 4.856 -0.193 RESID 33 (V): C 171.374 171.374 174.108 -2.734 RESID 33 (V): CA 60.449 60.449 59.823 0.626 RESID 33 (V): CB 36.448 36.448 35.407 1.041 RESID 33 (V): H 8.594 8.594 8.510 0.084 RESID 34 (W): N 122.711 122.711 124.459 -1.748 RESID 34 (W): HA 5.339 5.339 5.156 0.183 RESID 34 (W): C 176.770 176.770 175.546 1.224 RESID 34 (W): CA 57.267 57.267 56.021 1.246 RESID 34 (W): CB 33.780 33.780 34.057 -0.277 RESID 34 (W): H 8.756 8.756 8.228 0.528 RESID 35 (G): N 107.569 107.569 106.323 1.246 RESID 35 (G): C 177.397 177.397 175.639 1.758 RESID 35 (G): CA 44.070 44.070 44.125 -0.055 RESID 35 (G): H 8.857 8.857 8.557 0.300 RESID 36 (Q): N 122.723 122.723 118.743 3.980 RESID 36 (Q): HA 3.746 3.746 4.018 -0.272 RESID 36 (Q): C 176.445 176.445 175.589 0.856 RESID 36 (Q): CA 58.429 58.429 58.103 0.326 RESID 36 (Q): CB 27.631 27.631 28.103 -0.472 RESID 36 (Q): H 8.338 8.338 8.796 -0.458 RESID 37 (C): N 115.763 115.763 113.029 2.734 RESID 37 (C): HA 4.284 4.284 4.905 -0.621 RESID 37 (C): C 175.281 175.281 176.207 -0.926 RESID 37 (C): CA 58.395 58.395 55.593 2.801 RESID 37 (C): CB 31.143 31.143 31.354 -0.211 RESID 37 (C): H 7.622 7.622 7.495 0.127 RESID 38 (S): N 114.540 114.540 115.639 -1.099 RESID 38 (S): HA 4.004 4.004 4.160 -0.156 RESID 38 (S): C 173.389 173.389 174.167 -0.778 RESID 38 (S): CA 62.285 62.285 60.715 1.571 RESID 38 (S): H 7.716 7.716 8.451 -0.735 RESID 39 (H): N 121.947 121.947 119.272 2.675 RESID 39 (H): HA 4.444 4.444 4.329 0.115 RESID 39 (H): C 172.326 172.326 173.098 -0.772 RESID 39 (H): CA 61.320 61.320 57.201 4.119 RESID 39 (H): CB 31.523 31.523 29.747 1.776 RESID 39 (H): H 7.829 7.829 8.155 -0.326 RESID 40 (C): N 121.859 121.859 123.012 -1.153 RESID 40 (C): HA 4.609 4.609 4.203 0.406 RESID 40 (C): C 171.900 171.900 172.117 -0.217 RESID 40 (C): CA 55.791 55.791 56.178 -0.387 RESID 40 (C): CB 28.964 28.964 28.897 0.067 RESID 40 (C): H 8.049 8.049 8.297 -0.248 RESID 41 (F): N 120.690 120.690 119.656 1.034 RESID 41 (F): HA 5.177 5.177 4.568 0.609 RESID 41 (F): C 176.613 176.613 174.367 2.246 RESID 41 (F): CA 56.033 56.033 56.350 -0.317 RESID 41 (F): CB 45.760 45.760 43.671 2.089 RESID 41 (F): H 8.368 8.368 8.438 -0.070 RESID 42 (H): N 117.057 117.057 121.136 -4.079 RESID 42 (H): HA 4.669 4.669 4.537 0.132 RESID 42 (H): C 177.464 177.464 176.039 1.425 RESID 42 (H): CA 60.425 60.425 56.711 3.715 RESID 42 (H): CB 29.740 29.740 30.235 -0.495 RESID 42 (H): H 8.384 8.384 8.098 0.286 RESID 43 (M): N 128.543 128.543 125.685 2.858 RESID 43 (M): HA 3.965 3.965 4.064 -0.099 RESID 43 (M): C 177.845 177.845 177.322 0.523 RESID 43 (M): CA 59.209 59.209 60.555 -1.346 RESID 43 (M): CB 33.009 33.009 32.719 0.290 RESID 43 (M): H 9.439 9.439 8.332 1.107 RESID 44 (H): N 116.500 116.500 117.937 -1.437 RESID 44 (H): HA 4.256 4.256 4.215 0.041 RESID 44 (H): C 178.405 178.405 177.935 0.470 RESID 44 (H): CA 58.793 58.793 58.975 -0.182 RESID 44 (H): CB 32.747 32.747 29.131 3.616 RESID 44 (H): H 9.747 9.747 8.007 1.740 RESID 45 (C): N 115.950 115.950 117.133 -1.183 RESID 45 (C): HA 4.000 4.000 4.206 -0.206 RESID 45 (C): C 177.957 177.957 177.074 0.883 RESID 45 (C): CA 62.923 62.923 63.328 -0.404 RESID 45 (C): CB 29.102 29.102 26.497 2.606 RESID 45 (C): H 6.845 6.845 8.190 -1.345 RESID 46 (I): N 119.362 119.362 121.455 -2.093 RESID 46 (I): HA 3.665 3.665 3.660 0.005 RESID 46 (I): C 176.613 176.613 177.502 -0.889 RESID 46 (I): CA 60.242 60.242 64.589 -4.347 RESID 46 (I): CB 37.319 37.319 37.752 -0.433 RESID 46 (I): H 7.816 7.816 8.017 -0.201 RESID 47 (L): N 122.180 122.180 120.455 1.725 RESID 47 (L): HA 3.873 3.873 4.171 -0.298 RESID 47 (L): C 179.726 179.726 179.015 0.711 RESID 47 (L): CA 58.633 58.633 59.120 -0.487 RESID 47 (L): CB 41.123 41.123 41.991 -0.868 RESID 47 (L): H 8.266 8.266 8.650 -0.384 RESID 48 (K): N 118.251 118.251 118.302 -0.051 RESID 48 (K): HA 3.864 3.864 4.231 -0.367 RESID 48 (K): C 179.423 179.423 178.611 0.812 RESID 48 (K): CA 59.987 59.987 59.914 0.073 RESID 48 (K): CB 32.765 32.765 32.069 0.696 RESID 48 (K): H 7.147 7.147 8.390 -1.243 RESID 49 (W): N 120.745 120.745 120.736 0.009 RESID 49 (W): HA 4.080 4.080 4.368 -0.288 RESID 49 (W): C 178.147 178.147 177.772 0.375 RESID 49 (W): CA 60.545 60.545 60.351 0.194 RESID 49 (W): CB 29.415 29.415 29.171 0.244 RESID 49 (W): H 7.709 7.709 7.671 0.038 RESID 50 (L): N 117.236 117.236 117.509 -0.273 RESID 50 (L): HA 3.605 3.605 3.700 -0.095 RESID 50 (L): C 179.658 179.658 176.752 2.906 RESID 50 (L): CA 57.330 57.330 54.678 2.652 RESID 50 (L): CB 41.416 41.416 42.142 -0.726 RESID 50 (L): H 8.512 8.512 7.872 0.640 RESID 51 (H): N 115.650 115.650 118.277 -2.627 RESID 51 (H): HA 4.274 4.274 4.500 -0.226 RESID 51 (H): C 175.942 175.942 176.005 -0.063 RESID 51 (H): CA 57.320 57.320 56.401 0.919 RESID 51 (H): CB 29.487 29.487 30.136 -0.649 RESID 51 (H): H 7.713 7.713 8.209 -0.496 RESID 52 (A): N 119.779 119.779 122.115 -2.336 RESID 52 (A): HA 4.023 4.023 4.206 -0.183 RESID 52 (A): C 177.834 177.834 177.695 0.139 RESID 52 (A): CA 52.865 52.865 53.474 -0.609 RESID 52 (A): CB 18.951 18.951 19.475 -0.524 RESID 52 (A): H 7.191 7.191 7.916 -0.725 RESID 53 (Q): N 117.047 117.047 117.349 -0.302 RESID 53 (Q): HA 3.933 3.933 4.532 -0.599 RESID 53 (Q): C 175.998 175.998 175.365 0.633 RESID 53 (Q): CA 55.482 55.482 54.645 0.837 RESID 53 (Q): CB 28.887 28.887 30.772 -1.885 RESID 53 (Q): H 7.317 7.317 8.117 -0.800 RESID 54 (Q): N 118.463 118.463 119.078 -0.615 RESID 54 (Q): HA 3.989 3.989 4.466 -0.477 RESID 54 (Q): C 176.300 176.300 177.149 -0.849 RESID 54 (Q): CA 57.314 57.314 55.842 1.472 RESID 54 (Q): CB 28.823 28.823 29.139 -0.316 RESID 54 (Q): H 7.949 7.949 8.557 -0.608 RESID 55 (V): N 116.755 116.755 119.721 -2.966 RESID 55 (V): HA 3.884 3.884 3.762 0.122 RESID 55 (V): C 175.774 175.774 176.734 -0.960 RESID 55 (V): CA 63.210 63.210 64.469 -1.260 RESID 55 (V): CB 32.870 32.870 31.454 1.416 RESID 55 (V): H 7.801 7.801 8.284 -0.483 RESID 56 (Q): N 120.192 120.192 117.472 2.720 RESID 56 (Q): HA 4.117 4.117 4.616 -0.499 RESID 56 (Q): C 175.236 175.236 174.903 0.333 RESID 56 (Q): CA 55.697 55.697 55.218 0.479 RESID 56 (Q): CB 29.319 29.319 29.329 -0.010 RESID 56 (Q): H 8.018 8.018 7.856 0.162 RESID 57 (Q): N 121.276 121.276 121.024 0.252 RESID 57 (Q): HA 4.204 4.204 4.204 -0.000 RESID 57 (Q): C 175.819 175.819 175.418 0.401 RESID 57 (Q): CA 55.617 55.617 55.498 0.119 RESID 57 (Q): CB 29.094 29.094 29.531 -0.437 RESID 57 (Q): H 8.471 8.471 8.625 -0.154 RESID 58 (H): N 120.001 120.001 119.582 0.419 RESID 58 (H): HA 5.174 5.174 4.455 0.719 RESID 58 (H): C 173.636 173.636 176.069 -2.433 RESID 58 (H): CA 54.353 54.353 57.431 -3.078 RESID 58 (H): CB 33.057 33.057 29.739 3.318 RESID 58 (H): H 8.366 8.366 7.784 0.582 RESID 59 (C): N 121.924 121.924 121.329 0.595 RESID 59 (C): HA 4.442 4.442 4.154 0.288 RESID 59 (C): C 176.334 176.334 175.020 1.314 RESID 59 (C): CA 56.772 56.772 60.479 -3.707 RESID 59 (C): CB 32.642 32.642 27.681 4.961 RESID 59 (C): H 9.035 9.035 8.371 0.664 RESID 60 (P): HA 3.813 3.813 4.378 -0.565 RESID 60 (P): CA 64.661 64.661 65.033 -0.372 RESID 60 (P): CB 30.659 30.659 31.156 -0.497 RESID 61 (M): N 117.676 117.676 116.259 1.417 RESID 61 (M): HA 4.317 4.317 4.374 -0.057 RESID 61 (M): C 177.117 177.117 176.364 0.753 RESID 61 (M): CA 56.408 56.408 56.553 -0.145 RESID 61 (M): CB 32.551 32.551 32.324 0.227 RESID 61 (M): H 9.135 9.135 7.887 1.248 RESID 62 (C): N 117.214 117.214 116.999 0.215 RESID 62 (C): HA 4.874 4.874 4.590 0.284 RESID 62 (C): C 175.740 175.740 175.039 0.701 RESID 62 (C): CA 58.273 58.273 57.724 0.549 RESID 62 (C): CB 32.776 32.776 29.075 3.701 RESID 62 (C): H 8.011 8.011 7.711 0.300 RESID 63 (R): N 116.555 116.555 118.474 -1.919 RESID 63 (R): HA 3.925 3.925 4.392 -0.467 RESID 63 (R): C 175.326 175.326 175.794 -0.468 RESID 63 (R): CA 58.073 58.073 55.903 2.170 RESID 63 (R): CB 27.136 27.136 30.528 -3.392 RESID 63 (R): H 8.086 8.086 8.337 -0.251 RESID 64 (Q): N 118.932 118.932 118.577 0.355 RESID 64 (Q): HA 4.259 4.259 4.472 -0.213 RESID 64 (Q): C 176.054 176.054 175.423 0.631 RESID 64 (Q): CA 56.316 56.316 55.294 1.022 RESID 64 (Q): CB 30.083 30.083 29.699 0.384 RESID 64 (Q): H 8.003 8.003 7.955 0.048 RESID 65 (E): N 122.038 122.038 121.180 0.858 RESID 65 (E): HA 4.003 4.003 4.223 -0.220 RESID 65 (E): C 176.781 176.781 176.193 0.588 RESID 65 (E): CA 57.682 57.682 56.341 1.341 RESID 65 (E): CB 29.900 29.900 29.076 0.824 RESID 65 (E): H 8.657 8.657 8.688 -0.031 RESID 66 (W): N 125.730 125.730 128.557 -2.827 RESID 66 (W): HA 4.404 4.404 4.239 0.165 RESID 66 (W): C 175.460 175.460 175.253 0.207 RESID 66 (W): CA 57.625 57.625 57.589 0.036 RESID 66 (W): CB 29.358 29.358 29.864 -0.506 RESID 66 (W): H 8.499 8.499 8.159 0.340 RESID 67 (K): N 127.396 127.396 127.168 0.228 RESID 67 (K): HA 4.018 4.018 4.105 -0.087 RESID 67 (K): C 175.180 175.180 175.375 -0.195 RESID 67 (K): CA 54.514 54.514 53.857 0.657 RESID 67 (K): CB 36.231 36.231 34.535 1.696 RESID 67 (K): H 6.930 6.930 8.525 -1.595 RESID 68 (F): N 121.511 121.511 125.975 -4.464 RESID 68 (F): HA 4.108 4.108 3.969 0.139 RESID 68 (F): C 176.613 176.613 175.618 0.995 RESID 68 (F): CA 59.961 59.961 57.745 2.216 RESID 68 (F): CB 39.262 39.262 37.954 1.308 RESID 68 (F): H 8.430 8.430 8.535 -0.105 RESID 69 (K): N 124.210 124.210 122.583 1.627 RESID 69 (K): HA 3.995 3.995 4.261 -0.266 RESID 69 (K): C 175.651 175.651 175.887 -0.236 RESID 69 (K): CA 57.320 57.320 56.773 0.547 RESID 69 (K): CB 33.361 33.361 33.712 -0.351 RESID 69 (K): H 8.738 8.738 8.126 0.612 N HA C CA CB H RESID 3 (V): -5.521 -0.247 -0.281 0.102 -0.376 -0.249 RESID 4 (A): 2.403 -0.161 0.941 0.833 0.549 0.177 RESID 5 (N): 0.246 -0.002 0.527 -0.564 0.363 0.387 RESID 6 (D): -4.395 -0.273 0.871 0.064 -0.394 -0.501 RESID 7 (E): 0.636 -0.285 0.255 0.656 0.597 -0.149 RESID 8 (N): 0.956 -0.179 -2.612 -0.204 1.861 -0.205 RESID 9 (C): 1.236 0.299 2.199 -1.697 2.740 -0.327 RESID 10 (G): 9.451 ----- -0.829 1.347 ----- 1.388 RESID 11 (I): 1.737 -0.453 0.120 0.452 0.280 1.014 RESID 12 (C): -1.113 -0.096 2.004 0.926 1.957 -0.258 RESID 13 (R): -0.473 -0.338 0.122 0.998 -0.921 -0.036 RESID 14 (M): 2.052 0.013 1.027 0.095 -1.410 1.094 RESID 15 (A): -5.594 0.160 1.478 0.054 0.335 -0.422 RESID 16 (F): -2.304 -0.329 -0.570 -0.761 -0.099 -0.310 RESID 17 (N): -4.039 -0.057 -0.509 -1.809 -1.533 -0.522 RESID 18 (G): 2.021 ----- 1.149 0.319 ----- -0.283 RESID 19 (C): -1.069 -0.168 -0.648 2.489 0.073 -0.107 RESID 20 (C): 4.299 -0.066 -0.766 -0.898 1.992 -0.171 RESID 21 (P): ----- -0.320 ----- 1.302 0.661 ----- RESID 22 (D): -2.050 0.139 0.137 -0.813 1.995 -0.061 RESID 23 (C): 6.159 0.014 -0.441 2.196 3.379 -0.639 RESID 24 (K): -10.395 0.127 1.079 -0.705 2.221 -0.178 RESID 25 (V): 3.403 0.543 -0.121 -2.132 4.045 0.122 RESID 26 (P): ----- -0.085 ----- -0.575 -0.396 ----- RESID 27 (G): 1.653 ----- 2.610 -0.401 ----- 0.868 RESID 28 (D): 2.618 -0.524 1.189 2.302 -0.853 -0.147 RESID 29 (D): -4.352 -0.404 0.280 1.265 1.002 -0.063 RESID 30 (C): 2.969 -0.479 -1.138 1.161 -0.052 -0.423 RESID 31 (P): ----- 0.189 ----- 0.111 1.596 ----- RESID 32 (L): 4.312 -0.051 1.201 -0.009 -1.907 0.515 RESID 33 (V): -3.177 -0.193 -2.734 0.626 1.041 0.084 RESID 34 (W): -1.748 0.183 1.224 1.246 -0.277 0.528 RESID 35 (G): 1.246 ----- 1.758 -0.055 ----- 0.300 RESID 36 (Q): 3.980 -0.272 0.856 0.326 -0.472 -0.458 RESID 37 (C): 2.734 -0.621 -0.926 2.801 -0.211 0.127 RESID 38 (S): -1.099 -0.156 -0.778 1.571 ----- -0.735 RESID 39 (H): 2.675 0.115 -0.772 4.119 1.776 -0.326 RESID 40 (C): -1.153 0.406 -0.217 -0.387 0.067 -0.248 RESID 41 (F): 1.034 0.609 2.246 -0.317 2.089 -0.070 RESID 42 (H): -4.079 0.132 1.425 3.715 -0.495 0.286 RESID 43 (M): 2.858 -0.099 0.523 -1.346 0.290 1.107 RESID 44 (H): -1.437 0.041 0.470 -0.182 3.616 1.740 RESID 45 (C): -1.183 -0.206 0.883 -0.404 2.606 -1.345 RESID 46 (I): -2.093 0.005 -0.889 -4.347 -0.433 -0.201 RESID 47 (L): 1.725 -0.298 0.711 -0.487 -0.868 -0.384 RESID 48 (K): -0.051 -0.367 0.812 0.073 0.696 -1.243 RESID 49 (W): 0.009 -0.288 0.375 0.194 0.244 0.038 RESID 50 (L): -0.273 -0.095 2.906 2.652 -0.726 0.640 RESID 51 (H): -2.627 -0.226 -0.063 0.919 -0.649 -0.496 RESID 52 (A): -2.336 -0.183 0.139 -0.609 -0.524 -0.725 RESID 53 (Q): -0.302 -0.599 0.633 0.837 -1.885 -0.800 RESID 54 (Q): -0.615 -0.477 -0.849 1.472 -0.316 -0.608 RESID 55 (V): -2.966 0.122 -0.960 -1.260 1.416 -0.483 RESID 56 (Q): 2.720 -0.499 0.333 0.479 -0.010 0.162 RESID 57 (Q): 0.252 -0.000 0.401 0.119 -0.437 -0.154 RESID 58 (H): 0.419 0.719 -2.433 -3.078 3.318 0.582 RESID 59 (C): 0.595 0.288 1.314 -3.707 4.961 0.664 RESID 60 (P): ----- -0.565 ----- -0.372 -0.497 ----- RESID 61 (M): 1.417 -0.057 0.753 -0.145 0.227 1.248 RESID 62 (C): 0.215 0.284 0.701 0.549 3.701 0.300 RESID 63 (R): -1.919 -0.467 -0.468 2.170 -3.392 -0.251 RESID 64 (Q): 0.355 -0.213 0.631 1.022 0.384 0.048 RESID 65 (E): 0.858 -0.220 0.588 1.341 0.824 -0.031 RESID 66 (W): -2.827 0.165 0.207 0.036 -0.506 0.340 RESID 67 (K): 0.228 -0.087 -0.195 0.657 1.696 -1.595 RESID 68 (F): -4.464 0.139 0.995 2.216 1.308 -0.105 RESID 69 (K): 1.627 -0.266 -0.236 0.547 -0.351 0.612 DATA CS_STAT_INFO N RMS: 3.092 ppm Count: 63 Average Difference: 0.072 +/- 3.116 ppm DATA CS_STAT_INFO HA RMS: 0.394 ppm Count: 72 Average Difference: 0.145 +/- 0.368 ppm DATA CS_STAT_INFO C RMS: 1.154 ppm Count: 63 Average Difference: -0.296 +/- 1.125 ppm DATA CS_STAT_INFO CA RMS: 1.508 ppm Count: 68 Average Difference: -0.281 +/- 1.492 ppm DATA CS_STAT_INFO CB RMS: 1.672 ppm Count: 63 Average Difference: -0.586 +/- 1.578 ppm DATA CS_STAT_INFO HN RMS: 0.623 ppm Count: 63 Average Difference: 0.015 +/- 0.628 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.417 4.417 5.016 -0.599 RESID 2 (S): CA 58.322 58.322 58.502 -0.180 RESID 2 (S): CB 64.169 64.169 64.054 0.115 RESID 3 (V): N 121.214 121.214 123.314 -2.100 RESID 3 (V): HA 4.046 4.046 4.299 -0.253 RESID 3 (V): C 175.879 175.879 174.578 1.301 RESID 3 (V): CA 62.138 62.138 62.845 -0.707 RESID 3 (V): CB 32.958 32.958 33.632 -0.674 RESID 3 (V): H 8.170 8.170 8.086 0.084 RESID 4 (A): N 127.312 127.312 128.943 -1.631 RESID 4 (A): HA 4.197 4.197 4.667 -0.470 RESID 4 (A): C 177.497 177.497 176.223 1.274 RESID 4 (A): CA 52.439 52.439 52.035 0.404 RESID 4 (A): CB 19.424 19.424 19.529 -0.105 RESID 4 (A): H 8.294 8.294 8.508 -0.214 RESID 5 (N): N 117.674 117.674 117.220 0.454 RESID 5 (N): HA 4.565 4.565 4.838 -0.273 RESID 5 (N): C 175.048 175.048 173.637 1.411 RESID 5 (N): CA 53.725 53.725 52.555 1.170 RESID 5 (N): CB 39.197 39.197 40.130 -0.933 RESID 5 (N): H 8.252 8.252 7.669 0.583 RESID 6 (D): N 119.896 119.896 116.893 3.003 RESID 6 (D): HA 4.520 4.520 4.393 0.127 RESID 6 (D): C 176.269 176.269 175.868 0.401 RESID 6 (D): CA 54.497 54.497 55.134 -0.637 RESID 6 (D): CB 41.104 41.104 40.069 1.036 RESID 6 (D): H 8.215 8.215 8.844 -0.629 RESID 7 (E): N 119.101 119.101 113.547 5.554 RESID 7 (E): HA 4.243 4.243 3.945 0.298 RESID 7 (E): C 175.006 175.006 175.265 -0.259 RESID 7 (E): CA 56.689 56.689 57.796 -1.107 RESID 7 (E): CB 30.379 30.379 30.069 0.310 RESID 7 (E): H 8.065 8.065 8.561 -0.496 RESID 8 (N): N 116.852 116.852 115.251 1.601 RESID 8 (N): HA 4.158 4.158 4.442 -0.284 RESID 8 (N): C 172.706 172.706 174.319 -1.613 RESID 8 (N): CA 51.165 51.165 50.843 0.322 RESID 8 (N): CB 40.702 40.702 40.522 0.180 RESID 8 (N): H 7.505 7.505 7.678 -0.173 RESID 9 (C): N 122.855 122.855 119.575 3.280 RESID 9 (C): HA 3.794 3.794 3.797 -0.003 RESID 9 (C): C 178.370 178.370 176.453 1.917 RESID 9 (C): CA 59.552 59.552 61.063 -1.511 RESID 9 (C): CB 31.526 31.526 28.143 3.383 RESID 9 (C): H 7.614 7.614 7.741 -0.127 RESID 10 (G): N 117.295 117.295 108.025 9.270 RESID 10 (G): C 174.111 174.111 174.710 -0.599 RESID 10 (G): CA 46.967 46.967 45.608 1.359 RESID 10 (G): H 9.235 9.235 7.722 1.513 RESID 11 (I): N 119.811 119.811 120.361 -0.550 RESID 11 (I): HA 3.809 3.809 4.052 -0.243 RESID 11 (I): C 176.121 176.121 176.414 -0.293 RESID 11 (I): CA 64.041 64.041 64.341 -0.300 RESID 11 (I): CB 39.411 39.411 38.890 0.521 RESID 11 (I): H 8.285 8.285 7.854 0.431 RESID 12 (C): N 116.728 116.728 114.205 2.523 RESID 12 (C): HA 4.576 4.576 4.636 -0.060 RESID 12 (C): C 175.975 175.975 173.771 2.204 RESID 12 (C): CA 59.225 59.225 56.971 2.254 RESID 12 (C): CB 32.246 32.246 29.643 2.603 RESID 12 (C): H 7.607 7.607 7.779 -0.172 RESID 13 (R): N 116.073 116.073 118.834 -2.761 RESID 13 (R): HA 3.742 3.742 3.946 -0.204 RESID 13 (R): C 174.979 174.979 174.261 0.718 RESID 13 (R): CA 57.636 57.636 56.844 0.792 RESID 13 (R): CB 26.326 26.326 27.137 -0.811 RESID 13 (R): H 7.987 7.987 8.141 -0.154 RESID 14 (M): N 119.313 119.313 118.907 0.406 RESID 14 (M): HA 4.547 4.547 4.557 -0.010 RESID 14 (M): C 176.143 176.143 175.251 0.892 RESID 14 (M): CA 54.208 54.208 53.588 0.620 RESID 14 (M): CB 33.951 33.951 35.160 -1.209 RESID 14 (M): H 8.624 8.624 7.616 1.008 RESID 15 (A): N 122.683 122.683 129.936 -7.253 RESID 15 (A): HA 4.272 4.272 4.090 0.182 RESID 15 (A): C 180.117 180.117 178.264 1.853 RESID 15 (A): CA 52.346 52.346 52.639 -0.293 RESID 15 (A): CB 19.487 19.487 18.803 0.683 RESID 15 (A): H 7.965 7.965 8.442 -0.477 RESID 16 (F): N 119.313 119.313 121.292 -1.979 RESID 16 (F): HA 4.041 4.041 4.283 -0.242 RESID 16 (F): C 176.423 176.423 176.924 -0.501 RESID 16 (F): CA 59.130 59.130 60.115 -0.986 RESID 16 (F): CB 38.390 38.390 38.292 0.098 RESID 16 (F): H 8.095 8.095 7.891 0.204 RESID 17 (N): N 112.313 112.313 115.996 -3.683 RESID 17 (N): HA 4.636 4.636 4.844 -0.208 RESID 17 (N): C 175.337 175.337 175.119 0.218 RESID 17 (N): CA 52.961 52.961 53.487 -0.526 RESID 17 (N): CB 37.174 37.174 38.729 -1.555 RESID 17 (N): H 7.823 7.823 8.166 -0.343 RESID 18 (G): N 107.742 107.742 107.151 0.591 RESID 18 (G): C 173.759 173.759 172.659 1.100 RESID 18 (G): CA 44.464 44.464 44.368 0.096 RESID 18 (G): H 7.579 7.579 7.934 -0.355 RESID 19 (C): N 117.050 117.050 118.417 -1.367 RESID 19 (C): HA 4.571 4.571 4.389 0.182 RESID 19 (C): C 174.039 174.039 175.002 -0.963 RESID 19 (C): CA 58.433 58.433 58.412 0.021 RESID 19 (C): CB 30.681 30.681 29.393 1.288 RESID 19 (C): H 8.198 8.198 8.250 -0.052 RESID 20 (C): N 123.923 123.923 121.978 1.945 RESID 20 (C): HA 4.011 4.011 4.497 -0.486 RESID 20 (C): C 173.736 173.736 174.299 -0.563 RESID 20 (C): CA 57.999 57.999 56.896 1.103 RESID 20 (C): CB 28.205 28.205 27.285 0.920 RESID 20 (C): H 8.466 8.466 8.608 -0.142 RESID 21 (P): HA 4.029 4.029 4.363 -0.334 RESID 21 (P): CA 65.426 65.426 64.772 0.654 RESID 21 (P): CB 32.801 32.801 31.923 0.878 RESID 22 (D): N 117.053 117.053 118.401 -1.348 RESID 22 (D): HA 4.505 4.505 4.667 -0.162 RESID 22 (D): C 176.501 176.501 175.058 1.443 RESID 22 (D): CA 55.017 55.017 54.687 0.330 RESID 22 (D): CB 42.522 42.522 40.703 1.819 RESID 22 (D): H 8.395 8.395 8.661 -0.266 RESID 23 (C): N 123.353 123.353 119.867 3.486 RESID 23 (C): HA 4.293 4.293 4.519 -0.226 RESID 23 (C): C 175.214 175.214 173.772 1.442 RESID 23 (C): CA 61.633 61.633 58.202 3.431 RESID 23 (C): CB 31.542 31.542 29.360 2.182 RESID 23 (C): H 7.246 7.246 7.138 0.108 RESID 24 (K): N 117.539 117.539 127.448 -9.909 RESID 24 (K): HA 4.230 4.230 4.416 -0.186 RESID 24 (K): C 177.106 177.106 176.239 0.867 RESID 24 (K): CA 56.921 56.921 55.180 1.741 RESID 24 (K): CB 34.615 34.615 31.700 2.915 RESID 24 (K): H 8.173 8.173 8.367 -0.195 RESID 25 (V): N 120.661 120.661 123.028 -2.367 RESID 25 (V): HA 4.429 4.429 3.841 0.588 RESID 25 (V): C 174.027 174.027 175.676 -1.649 RESID 25 (V): CA 59.934 59.934 62.090 -2.156 RESID 25 (V): CB 33.507 33.507 32.280 1.227 RESID 25 (V): H 7.787 7.787 7.749 0.038 RESID 26 (P): HA 4.336 4.336 4.407 -0.071 RESID 26 (P): CA 63.279 63.279 63.123 0.156 RESID 26 (P): CB 32.077 32.077 29.804 2.273 RESID 27 (G): N 109.926 109.926 110.103 -0.177 RESID 27 (G): C 175.169 175.169 172.765 2.404 RESID 27 (G): CA 45.042 45.042 45.388 -0.346 RESID 27 (G): H 8.569 8.569 7.822 0.747 RESID 28 (D): N 122.592 122.592 119.922 2.670 RESID 28 (D): HA 4.231 4.231 4.647 -0.416 RESID 28 (D): C 176.602 176.602 175.865 0.737 RESID 28 (D): CA 56.402 56.402 54.576 1.826 RESID 28 (D): CB 40.912 40.912 41.523 -0.612 RESID 28 (D): H 8.214 8.214 8.518 -0.304 RESID 29 (D): N 117.500 117.500 121.494 -3.994 RESID 29 (D): HA 4.447 4.447 4.680 -0.233 RESID 29 (D): C 175.505 175.505 175.747 -0.242 RESID 29 (D): CA 55.266 55.266 54.256 1.010 RESID 29 (D): CB 41.225 41.225 39.630 1.595 RESID 29 (D): H 8.271 8.271 8.317 -0.046 RESID 30 (C): N 124.470 124.470 123.484 0.986 RESID 30 (C): HA 4.390 4.390 4.929 -0.539 RESID 30 (C): C 171.755 171.755 172.736 -0.981 RESID 30 (C): CA 57.676 57.676 55.627 2.049 RESID 30 (C): CB 29.154 29.154 27.881 1.273 RESID 30 (C): H 7.912 7.912 8.305 -0.393 RESID 31 (P): HA 4.687 4.687 4.610 0.077 RESID 31 (P): CA 62.875 62.875 62.592 0.283 RESID 31 (P): CB 33.984 33.984 32.467 1.518 RESID 32 (L): N 120.023 120.023 116.791 3.232 RESID 32 (L): HA 4.716 4.716 4.549 0.167 RESID 32 (L): C 176.300 176.300 175.013 1.287 RESID 32 (L): CA 53.921 53.921 53.539 0.382 RESID 32 (L): CB 43.336 43.336 43.445 -0.109 RESID 32 (L): H 8.580 8.580 7.850 0.730 RESID 33 (V): N 116.217 116.217 118.063 -1.846 RESID 33 (V): HA 4.663 4.663 4.467 0.196 RESID 33 (V): C 171.374 171.374 173.938 -2.564 RESID 33 (V): CA 60.449 60.449 60.507 -0.058 RESID 33 (V): CB 36.448 36.448 35.922 0.526 RESID 33 (V): H 8.594 8.594 8.224 0.370 RESID 34 (W): N 122.711 122.711 125.964 -3.253 RESID 34 (W): HA 5.339 5.339 5.076 0.263 RESID 34 (W): C 176.770 176.770 175.564 1.206 RESID 34 (W): CA 57.267 57.267 55.882 1.385 RESID 34 (W): CB 33.780 33.780 33.163 0.617 RESID 34 (W): H 8.756 8.756 8.596 0.160 RESID 35 (G): N 107.569 107.569 106.557 1.012 RESID 35 (G): C 177.397 177.397 175.592 1.805 RESID 35 (G): CA 44.070 44.070 44.063 0.007 RESID 35 (G): H 8.857 8.857 8.652 0.205 RESID 36 (Q): N 122.723 122.723 119.128 3.595 RESID 36 (Q): HA 3.746 3.746 4.060 -0.314 RESID 36 (Q): C 176.445 176.445 176.066 0.379 RESID 36 (Q): CA 58.429 58.429 58.136 0.293 RESID 36 (Q): CB 27.631 27.631 28.257 -0.626 RESID 36 (Q): H 8.338 8.338 8.769 -0.431 RESID 37 (C): N 115.763 115.763 113.323 2.440 RESID 37 (C): HA 4.284 4.284 4.820 -0.536 RESID 37 (C): C 175.281 175.281 176.033 -0.752 RESID 37 (C): CA 58.395 58.395 55.910 2.486 RESID 37 (C): CB 31.143 31.143 31.182 -0.039 RESID 37 (C): H 7.622 7.622 7.555 0.067 RESID 38 (S): N 114.540 114.540 115.334 -0.794 RESID 38 (S): HA 4.004 4.004 4.239 -0.235 RESID 38 (S): C 173.389 173.389 174.140 -0.751 RESID 38 (S): CA 62.285 62.285 60.551 1.734 RESID 38 (S): H 7.716 7.716 8.625 -0.909 RESID 39 (H): N 121.947 121.947 120.882 1.065 RESID 39 (H): HA 4.444 4.444 4.343 0.101 RESID 39 (H): C 172.326 172.326 174.075 -1.749 RESID 39 (H): CA 61.320 61.320 57.014 4.306 RESID 39 (H): CB 31.523 31.523 29.272 2.251 RESID 39 (H): H 7.829 7.829 7.583 0.246 RESID 40 (C): N 121.859 121.859 123.315 -1.456 RESID 40 (C): HA 4.609 4.609 4.618 -0.009 RESID 40 (C): C 171.900 171.900 172.212 -0.312 RESID 40 (C): CA 55.791 55.791 55.924 -0.133 RESID 40 (C): CB 28.964 28.964 28.466 0.498 RESID 40 (C): H 8.049 8.049 8.676 -0.627 RESID 41 (F): N 120.690 120.690 120.876 -0.186 RESID 41 (F): HA 5.177 5.177 4.702 0.475 RESID 41 (F): C 176.613 176.613 175.112 1.501 RESID 41 (F): CA 56.033 56.033 55.270 0.763 RESID 41 (F): CB 45.760 45.760 43.492 2.268 RESID 41 (F): H 8.368 8.368 8.481 -0.113 RESID 42 (H): N 117.057 117.057 121.569 -4.512 RESID 42 (H): HA 4.669 4.669 4.392 0.277 RESID 42 (H): C 177.464 177.464 176.326 1.138 RESID 42 (H): CA 60.425 60.425 56.642 3.783 RESID 42 (H): CB 29.740 29.740 30.017 -0.277 RESID 42 (H): H 8.384 8.384 7.885 0.499 RESID 43 (M): N 128.543 128.543 125.804 2.739 RESID 43 (M): HA 3.965 3.965 4.019 -0.054 RESID 43 (M): C 177.845 177.845 177.440 0.405 RESID 43 (M): CA 59.209 59.209 60.285 -1.075 RESID 43 (M): CB 33.009 33.009 32.620 0.389 RESID 43 (M): H 9.439 9.439 8.419 1.020 RESID 44 (H): N 116.500 116.500 117.865 -1.365 RESID 44 (H): HA 4.256 4.256 4.197 0.059 RESID 44 (H): C 178.405 178.405 177.841 0.564 RESID 44 (H): CA 58.793 58.793 59.111 -0.318 RESID 44 (H): CB 32.747 32.747 29.084 3.663 RESID 44 (H): H 9.747 9.747 8.000 1.747 RESID 45 (C): N 115.950 115.950 117.338 -1.388 RESID 45 (C): HA 4.000 4.000 4.176 -0.176 RESID 45 (C): C 177.957 177.957 176.978 0.979 RESID 45 (C): CA 62.923 62.923 63.981 -1.058 RESID 45 (C): CB 29.102 29.102 27.377 1.726 RESID 45 (C): H 6.845 6.845 7.987 -1.142 RESID 46 (I): N 119.362 119.362 120.675 -1.313 RESID 46 (I): HA 3.665 3.665 3.631 0.034 RESID 46 (I): C 176.613 176.613 177.599 -0.986 RESID 46 (I): CA 60.242 60.242 64.622 -4.380 RESID 46 (I): CB 37.319 37.319 37.822 -0.503 RESID 46 (I): H 7.816 7.816 7.929 -0.113 RESID 47 (L): N 122.180 122.180 120.498 1.682 RESID 47 (L): HA 3.873 3.873 4.201 -0.328 RESID 47 (L): C 179.726 179.726 178.968 0.758 RESID 47 (L): CA 58.633 58.633 59.199 -0.566 RESID 47 (L): CB 41.123 41.123 41.947 -0.824 RESID 47 (L): H 8.266 8.266 8.654 -0.388 RESID 48 (K): N 118.251 118.251 118.543 -0.292 RESID 48 (K): HA 3.864 3.864 4.210 -0.346 RESID 48 (K): C 179.423 179.423 178.661 0.762 RESID 48 (K): CA 59.987 59.987 59.655 0.332 RESID 48 (K): CB 32.765 32.765 31.909 0.856 RESID 48 (K): H 7.147 7.147 8.319 -1.172 RESID 49 (W): N 120.745 120.745 121.089 -0.344 RESID 49 (W): HA 4.080 4.080 4.396 -0.316 RESID 49 (W): C 178.147 178.147 178.175 -0.028 RESID 49 (W): CA 60.545 60.545 60.229 0.316 RESID 49 (W): CB 29.415 29.415 29.036 0.379 RESID 49 (W): H 7.709 7.709 7.601 0.108 RESID 50 (L): N 117.236 117.236 118.136 -0.900 RESID 50 (L): HA 3.605 3.605 3.694 -0.089 RESID 50 (L): C 179.658 179.658 177.317 2.341 RESID 50 (L): CA 57.330 57.330 55.072 2.258 RESID 50 (L): CB 41.416 41.416 41.980 -0.564 RESID 50 (L): H 8.512 8.512 7.919 0.593 RESID 51 (H): N 115.650 115.650 118.550 -2.900 RESID 51 (H): HA 4.274 4.274 4.532 -0.258 RESID 51 (H): C 175.942 175.942 175.338 0.604 RESID 51 (H): CA 57.320 57.320 57.220 0.100 RESID 51 (H): CB 29.487 29.487 30.302 -0.815 RESID 51 (H): H 7.713 7.713 8.450 -0.737 RESID 52 (A): N 119.779 119.779 121.457 -1.678 RESID 52 (A): HA 4.023 4.023 4.315 -0.292 RESID 52 (A): C 177.834 177.834 176.656 1.178 RESID 52 (A): CA 52.865 52.865 52.971 -0.106 RESID 52 (A): CB 18.951 18.951 20.033 -1.082 RESID 52 (A): H 7.191 7.191 7.982 -0.791 RESID 53 (Q): N 117.047 117.047 120.355 -3.308 RESID 53 (Q): HA 3.933 3.933 4.258 -0.325 RESID 53 (Q): C 175.998 175.998 176.227 -0.229 RESID 53 (Q): CA 55.482 55.482 55.535 -0.053 RESID 53 (Q): CB 28.887 28.887 28.124 0.763 RESID 53 (Q): H 7.317 7.317 7.686 -0.369 RESID 54 (Q): N 118.463 118.463 123.583 -5.120 RESID 54 (Q): HA 3.989 3.989 4.095 -0.106 RESID 54 (Q): C 176.300 176.300 176.678 -0.378 RESID 54 (Q): CA 57.314 57.314 57.328 -0.014 RESID 54 (Q): CB 28.823 28.823 28.579 0.244 RESID 54 (Q): H 7.949 7.949 8.514 -0.565 RESID 55 (V): N 116.755 116.755 115.661 1.094 RESID 55 (V): HA 3.884 3.884 3.765 0.119 RESID 55 (V): C 175.774 175.774 175.808 -0.034 RESID 55 (V): CA 63.210 63.210 63.906 -0.696 RESID 55 (V): CB 32.870 32.870 31.509 1.361 RESID 55 (V): H 7.801 7.801 7.894 -0.093 RESID 56 (Q): N 120.192 120.192 118.163 2.029 RESID 56 (Q): HA 4.117 4.117 4.573 -0.456 RESID 56 (Q): C 175.236 175.236 174.598 0.638 RESID 56 (Q): CA 55.697 55.697 55.074 0.623 RESID 56 (Q): CB 29.319 29.319 31.290 -1.971 RESID 56 (Q): H 8.018 8.018 7.788 0.230 RESID 57 (Q): N 121.276 121.276 119.815 1.461 RESID 57 (Q): HA 4.204 4.204 4.170 0.034 RESID 57 (Q): C 175.819 175.819 175.804 0.015 RESID 57 (Q): CA 55.617 55.617 55.818 -0.201 RESID 57 (Q): CB 29.094 29.094 29.352 -0.258 RESID 57 (Q): H 8.471 8.471 8.486 -0.015 RESID 58 (H): N 120.001 120.001 119.343 0.658 RESID 58 (H): HA 5.174 5.174 4.396 0.778 RESID 58 (H): C 173.636 173.636 176.039 -2.403 RESID 58 (H): CA 54.353 54.353 57.302 -2.949 RESID 58 (H): CB 33.057 33.057 29.097 3.960 RESID 58 (H): H 8.366 8.366 8.032 0.334 RESID 59 (C): N 121.924 121.924 122.203 -0.279 RESID 59 (C): HA 4.442 4.442 3.937 0.505 RESID 59 (C): C 176.334 176.334 174.688 1.646 RESID 59 (C): CA 56.772 56.772 61.712 -4.941 RESID 59 (C): CB 32.642 32.642 28.561 4.081 RESID 59 (C): H 9.035 9.035 8.194 0.841 RESID 60 (P): HA 3.813 3.813 4.203 -0.390 RESID 60 (P): CA 64.661 64.661 64.718 -0.056 RESID 60 (P): CB 30.659 30.659 31.210 -0.551 RESID 61 (M): N 117.676 117.676 116.243 1.433 RESID 61 (M): HA 4.317 4.317 4.317 0.000 RESID 61 (M): C 177.117 177.117 176.155 0.962 RESID 61 (M): CA 56.408 56.408 56.423 -0.015 RESID 61 (M): CB 32.551 32.551 32.601 -0.050 RESID 61 (M): H 9.135 9.135 7.621 1.514 RESID 62 (C): N 117.214 117.214 116.841 0.373 RESID 62 (C): HA 4.874 4.874 4.794 0.080 RESID 62 (C): C 175.740 175.740 175.036 0.704 RESID 62 (C): CA 58.273 58.273 56.258 2.015 RESID 62 (C): CB 32.776 32.776 30.985 1.790 RESID 62 (C): H 8.011 8.011 7.694 0.317 RESID 63 (R): N 116.555 116.555 117.933 -1.378 RESID 63 (R): HA 3.925 3.925 4.308 -0.383 RESID 63 (R): C 175.326 175.326 176.291 -0.965 RESID 63 (R): CA 58.073 58.073 56.699 1.374 RESID 63 (R): CB 27.136 27.136 30.197 -3.061 RESID 63 (R): H 8.086 8.086 8.351 -0.265 RESID 64 (Q): N 118.932 118.932 120.280 -1.348 RESID 64 (Q): HA 4.259 4.259 4.243 0.016 RESID 64 (Q): C 176.054 176.054 175.920 0.134 RESID 64 (Q): CA 56.316 56.316 55.779 0.537 RESID 64 (Q): CB 30.083 30.083 28.991 1.092 RESID 64 (Q): H 8.003 8.003 7.863 0.140 RESID 65 (E): N 122.038 122.038 121.645 0.393 RESID 65 (E): HA 4.003 4.003 4.029 -0.026 RESID 65 (E): C 176.781 176.781 176.635 0.146 RESID 65 (E): CA 57.682 57.682 57.029 0.653 RESID 65 (E): CB 29.900 29.900 29.799 0.101 RESID 65 (E): H 8.657 8.657 8.682 -0.025 RESID 66 (W): N 125.730 125.730 128.054 -2.324 RESID 66 (W): HA 4.404 4.404 4.317 0.087 RESID 66 (W): C 175.460 175.460 175.157 0.303 RESID 66 (W): CA 57.625 57.625 57.432 0.193 RESID 66 (W): CB 29.358 29.358 30.005 -0.647 RESID 66 (W): H 8.499 8.499 8.242 0.257 RESID 67 (K): N 127.396 127.396 127.427 -0.031 RESID 67 (K): HA 4.018 4.018 4.112 -0.094 RESID 67 (K): C 175.180 175.180 174.740 0.440 RESID 67 (K): CA 54.514 54.514 53.739 0.775 RESID 67 (K): CB 36.231 36.231 35.019 1.212 RESID 67 (K): H 6.930 6.930 8.599 -1.669 RESID 68 (F): N 121.511 121.511 124.895 -3.384 RESID 68 (F): HA 4.108 4.108 3.907 0.201 RESID 68 (F): C 176.613 176.613 175.334 1.279 RESID 68 (F): CA 59.961 59.961 57.845 2.116 RESID 68 (F): CB 39.262 39.262 37.460 1.802 RESID 68 (F): H 8.430 8.430 8.473 -0.043 RESID 69 (K): N 124.210 124.210 122.261 1.949 RESID 69 (K): HA 3.995 3.995 4.123 -0.128 RESID 69 (K): C 175.651 175.651 175.936 -0.285 RESID 69 (K): CA 57.320 57.320 56.663 0.658 RESID 69 (K): CB 33.361 33.361 33.862 -0.501 RESID 69 (K): H 8.738 8.738 8.057 0.681 N HA C CA CB H RESID 3 (V): -2.100 -0.253 1.301 -0.707 -0.674 0.084 RESID 4 (A): -1.631 -0.470 1.274 0.404 -0.105 -0.214 RESID 5 (N): 0.454 -0.273 1.411 1.170 -0.933 0.583 RESID 6 (D): 3.003 0.127 0.401 -0.637 1.036 -0.629 RESID 7 (E): 5.554 0.298 -0.259 -1.107 0.310 -0.496 RESID 8 (N): 1.601 -0.284 -1.613 0.322 0.180 -0.173 RESID 9 (C): 3.280 -0.003 1.917 -1.511 3.383 -0.127 RESID 10 (G): 9.270 ----- -0.599 1.359 ----- 1.513 RESID 11 (I): -0.550 -0.243 -0.293 -0.300 0.521 0.431 RESID 12 (C): 2.523 -0.060 2.204 2.254 2.603 -0.172 RESID 13 (R): -2.761 -0.204 0.718 0.792 -0.811 -0.154 RESID 14 (M): 0.406 -0.010 0.892 0.620 -1.209 1.008 RESID 15 (A): -7.253 0.182 1.853 -0.293 0.683 -0.477 RESID 16 (F): -1.979 -0.242 -0.501 -0.986 0.098 0.204 RESID 17 (N): -3.683 -0.208 0.218 -0.526 -1.555 -0.343 RESID 18 (G): 0.591 ----- 1.100 0.096 ----- -0.355 RESID 19 (C): -1.367 0.182 -0.963 0.021 1.288 -0.052 RESID 20 (C): 1.945 -0.486 -0.563 1.103 0.920 -0.142 RESID 21 (P): ----- -0.334 ----- 0.654 0.878 ----- RESID 22 (D): -1.348 -0.162 1.443 0.330 1.819 -0.266 RESID 23 (C): 3.486 -0.226 1.442 3.431 2.182 0.108 RESID 24 (K): -9.909 -0.186 0.867 1.741 2.915 -0.195 RESID 25 (V): -2.367 0.588 -1.649 -2.156 1.227 0.038 RESID 26 (P): ----- -0.071 ----- 0.156 2.273 ----- RESID 27 (G): -0.177 ----- 2.404 -0.346 ----- 0.747 RESID 28 (D): 2.670 -0.416 0.737 1.826 -0.612 -0.304 RESID 29 (D): -3.994 -0.233 -0.242 1.010 1.595 -0.046 RESID 30 (C): 0.986 -0.539 -0.981 2.049 1.273 -0.393 RESID 31 (P): ----- 0.077 ----- 0.283 1.518 ----- RESID 32 (L): 3.232 0.167 1.287 0.382 -0.109 0.730 RESID 33 (V): -1.846 0.196 -2.564 -0.058 0.526 0.370 RESID 34 (W): -3.253 0.263 1.206 1.385 0.617 0.160 RESID 35 (G): 1.012 ----- 1.805 0.007 ----- 0.205 RESID 36 (Q): 3.595 -0.314 0.379 0.293 -0.626 -0.431 RESID 37 (C): 2.440 -0.536 -0.752 2.486 -0.039 0.067 RESID 38 (S): -0.794 -0.235 -0.751 1.734 ----- -0.909 RESID 39 (H): 1.065 0.101 -1.749 4.306 2.251 0.246 RESID 40 (C): -1.456 -0.009 -0.312 -0.133 0.498 -0.627 RESID 41 (F): -0.186 0.475 1.501 0.763 2.268 -0.113 RESID 42 (H): -4.512 0.277 1.138 3.783 -0.277 0.499 RESID 43 (M): 2.739 -0.054 0.405 -1.075 0.389 1.020 RESID 44 (H): -1.365 0.059 0.564 -0.318 3.663 1.747 RESID 45 (C): -1.388 -0.176 0.979 -1.058 1.726 -1.142 RESID 46 (I): -1.313 0.034 -0.986 -4.380 -0.503 -0.113 RESID 47 (L): 1.682 -0.328 0.758 -0.566 -0.824 -0.388 RESID 48 (K): -0.292 -0.346 0.762 0.332 0.856 -1.172 RESID 49 (W): -0.344 -0.316 -0.028 0.316 0.379 0.108 RESID 50 (L): -0.900 -0.089 2.341 2.258 -0.564 0.593 RESID 51 (H): -2.900 -0.258 0.604 0.100 -0.815 -0.737 RESID 52 (A): -1.678 -0.292 1.178 -0.106 -1.082 -0.791 RESID 53 (Q): -3.308 -0.325 -0.229 -0.053 0.763 -0.369 RESID 54 (Q): -5.120 -0.106 -0.378 -0.014 0.244 -0.565 RESID 55 (V): 1.094 0.119 -0.034 -0.696 1.361 -0.093 RESID 56 (Q): 2.029 -0.456 0.638 0.623 -1.971 0.230 RESID 57 (Q): 1.461 0.034 0.015 -0.201 -0.258 -0.015 RESID 58 (H): 0.658 0.778 -2.403 -2.949 3.960 0.334 RESID 59 (C): -0.279 0.505 1.646 -4.941 4.081 0.841 RESID 60 (P): ----- -0.390 ----- -0.056 -0.551 ----- RESID 61 (M): 1.433 0.000 0.962 -0.015 -0.050 1.514 RESID 62 (C): 0.373 0.080 0.704 2.015 1.790 0.317 RESID 63 (R): -1.378 -0.383 -0.965 1.374 -3.061 -0.265 RESID 64 (Q): -1.348 0.016 0.134 0.537 1.092 0.140 RESID 65 (E): 0.393 -0.026 0.146 0.653 0.101 -0.025 RESID 66 (W): -2.324 0.087 0.303 0.193 -0.647 0.257 RESID 67 (K): -0.031 -0.094 0.440 0.775 1.212 -1.669 RESID 68 (F): -3.384 0.201 1.279 2.116 1.802 -0.043 RESID 69 (K): 1.949 -0.128 -0.285 0.658 -0.501 0.681 DATA CS_STAT_INFO N RMS: 2.947 ppm Count: 63 Average Difference: 0.279 +/- 2.958 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 72 Average Difference: 0.127 +/- 0.364 ppm DATA CS_STAT_INFO C RMS: 1.160 ppm Count: 63 Average Difference: -0.353 +/- 1.114 ppm DATA CS_STAT_INFO CA RMS: 1.551 ppm Count: 68 Average Difference: -0.314 +/- 1.531 ppm DATA CS_STAT_INFO CB RMS: 1.542 ppm Count: 63 Average Difference: -0.613 +/- 1.426 ppm DATA CS_STAT_INFO HN RMS: 0.619 ppm Count: 63 Average Difference: -0.012 +/- 0.624 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.417 4.417 4.596 -0.179 RESID 2 (S): CA 58.322 58.322 58.386 -0.064 RESID 2 (S): CB 64.169 64.169 63.200 0.968 RESID 3 (V): N 121.214 121.214 121.382 -0.168 RESID 3 (V): HA 4.046 4.046 4.125 -0.079 RESID 3 (V): C 175.879 175.879 175.053 0.826 RESID 3 (V): CA 62.138 62.138 62.278 -0.140 RESID 3 (V): CB 32.958 32.958 32.838 0.120 RESID 3 (V): H 8.170 8.170 7.699 0.471 RESID 4 (A): N 127.312 127.312 127.836 -0.524 RESID 4 (A): HA 4.197 4.197 4.585 -0.388 RESID 4 (A): C 177.497 177.497 176.234 1.263 RESID 4 (A): CA 52.439 52.439 51.067 1.372 RESID 4 (A): CB 19.424 19.424 18.852 0.572 RESID 4 (A): H 8.294 8.294 8.482 -0.188 RESID 5 (N): N 117.674 117.674 122.140 -4.466 RESID 5 (N): HA 4.565 4.565 4.564 0.001 RESID 5 (N): C 175.048 175.048 175.203 -0.155 RESID 5 (N): CA 53.725 53.725 54.224 -0.499 RESID 5 (N): CB 39.197 39.197 38.852 0.344 RESID 5 (N): H 8.252 8.252 8.402 -0.150 RESID 6 (D): N 119.896 119.896 122.251 -2.355 RESID 6 (D): HA 4.520 4.520 4.826 -0.306 RESID 6 (D): C 176.269 176.269 176.144 0.125 RESID 6 (D): CA 54.497 54.497 54.112 0.385 RESID 6 (D): CB 41.104 41.104 41.853 -0.749 RESID 6 (D): H 8.215 8.215 8.668 -0.453 RESID 7 (E): N 119.101 119.101 117.441 1.660 RESID 7 (E): HA 4.243 4.243 4.338 -0.095 RESID 7 (E): C 175.006 175.006 175.217 -0.211 RESID 7 (E): CA 56.689 56.689 56.594 0.095 RESID 7 (E): CB 30.379 30.379 29.715 0.664 RESID 7 (E): H 8.065 8.065 8.313 -0.248 RESID 8 (N): N 116.852 116.852 116.393 0.459 RESID 8 (N): HA 4.158 4.158 4.457 -0.299 RESID 8 (N): C 172.706 172.706 174.604 -1.898 RESID 8 (N): CA 51.165 51.165 51.257 -0.092 RESID 8 (N): CB 40.702 40.702 40.588 0.114 RESID 8 (N): H 7.505 7.505 7.703 -0.198 RESID 9 (C): N 122.855 122.855 120.652 2.203 RESID 9 (C): HA 3.794 3.794 4.392 -0.598 RESID 9 (C): C 178.370 178.370 176.728 1.642 RESID 9 (C): CA 59.552 59.552 61.385 -1.833 RESID 9 (C): CB 31.526 31.526 29.089 2.437 RESID 9 (C): H 7.614 7.614 7.779 -0.165 RESID 10 (G): N 117.295 117.295 111.152 6.143 RESID 10 (G): C 174.111 174.111 174.440 -0.329 RESID 10 (G): CA 46.967 46.967 45.498 1.469 RESID 10 (G): H 9.235 9.235 8.825 0.409 RESID 11 (I): N 119.811 119.811 119.431 0.380 RESID 11 (I): HA 3.809 3.809 3.935 -0.126 RESID 11 (I): C 176.121 176.121 176.286 -0.165 RESID 11 (I): CA 64.041 64.041 62.648 1.393 RESID 11 (I): CB 39.411 39.411 38.827 0.584 RESID 11 (I): H 8.285 8.285 7.007 1.278 RESID 12 (C): N 116.728 116.728 116.149 0.579 RESID 12 (C): HA 4.576 4.576 4.646 -0.070 RESID 12 (C): C 175.975 175.975 173.830 2.145 RESID 12 (C): CA 59.225 59.225 57.636 1.589 RESID 12 (C): CB 32.246 32.246 30.009 2.237 RESID 12 (C): H 7.607 7.607 7.584 0.023 RESID 13 (R): N 116.073 116.073 117.156 -1.083 RESID 13 (R): HA 3.742 3.742 4.094 -0.352 RESID 13 (R): C 174.979 174.979 174.272 0.707 RESID 13 (R): CA 57.636 57.636 57.144 0.492 RESID 13 (R): CB 26.326 26.326 27.452 -1.126 RESID 13 (R): H 7.987 7.987 8.183 -0.196 RESID 14 (M): N 119.313 119.313 118.419 0.894 RESID 14 (M): HA 4.547 4.547 4.478 0.069 RESID 14 (M): C 176.143 176.143 175.719 0.424 RESID 14 (M): CA 54.208 54.208 53.929 0.279 RESID 14 (M): CB 33.951 33.951 33.142 0.809 RESID 14 (M): H 8.624 8.624 7.627 0.997 RESID 15 (A): N 122.683 122.683 130.551 -7.868 RESID 15 (A): HA 4.272 4.272 4.083 0.189 RESID 15 (A): C 180.117 180.117 178.255 1.862 RESID 15 (A): CA 52.346 52.346 52.463 -0.117 RESID 15 (A): CB 19.487 19.487 18.994 0.493 RESID 15 (A): H 7.965 7.965 8.448 -0.483 RESID 16 (F): N 119.313 119.313 120.258 -0.945 RESID 16 (F): HA 4.041 4.041 4.123 -0.082 RESID 16 (F): C 176.423 176.423 176.406 0.017 RESID 16 (F): CA 59.130 59.130 59.822 -0.692 RESID 16 (F): CB 38.390 38.390 38.538 -0.148 RESID 16 (F): H 8.095 8.095 8.153 -0.058 RESID 17 (N): N 112.313 112.313 116.078 -3.765 RESID 17 (N): HA 4.636 4.636 4.933 -0.297 RESID 17 (N): C 175.337 175.337 174.785 0.552 RESID 17 (N): CA 52.961 52.961 53.230 -0.269 RESID 17 (N): CB 37.174 37.174 38.561 -1.387 RESID 17 (N): H 7.823 7.823 8.040 -0.217 RESID 18 (G): N 107.742 107.742 107.627 0.115 RESID 18 (G): C 173.759 173.759 172.822 0.937 RESID 18 (G): CA 44.464 44.464 44.584 -0.119 RESID 18 (G): H 7.579 7.579 8.297 -0.718 RESID 19 (C): N 117.050 117.050 119.179 -2.129 RESID 19 (C): HA 4.571 4.571 4.579 -0.008 RESID 19 (C): C 174.039 174.039 174.893 -0.854 RESID 19 (C): CA 58.433 58.433 57.591 0.842 RESID 19 (C): CB 30.681 30.681 29.133 1.548 RESID 19 (C): H 8.198 8.198 8.172 0.026 RESID 20 (C): N 123.923 123.923 123.158 0.765 RESID 20 (C): HA 4.011 4.011 4.482 -0.471 RESID 20 (C): C 173.736 173.736 174.564 -0.828 RESID 20 (C): CA 57.999 57.999 56.789 1.210 RESID 20 (C): CB 28.205 28.205 27.971 0.234 RESID 20 (C): H 8.466 8.466 8.624 -0.158 RESID 21 (P): HA 4.029 4.029 4.295 -0.266 RESID 21 (P): CA 65.426 65.426 65.211 0.215 RESID 21 (P): CB 32.801 32.801 31.980 0.821 RESID 22 (D): N 117.053 117.053 117.932 -0.879 RESID 22 (D): HA 4.505 4.505 4.535 -0.030 RESID 22 (D): C 176.501 176.501 175.376 1.125 RESID 22 (D): CA 55.017 55.017 53.439 1.578 RESID 22 (D): CB 42.522 42.522 40.287 2.235 RESID 22 (D): H 8.395 8.395 8.364 0.031 RESID 23 (C): N 123.353 123.353 119.078 4.275 RESID 23 (C): HA 4.293 4.293 4.173 0.120 RESID 23 (C): C 175.214 175.214 175.866 -0.652 RESID 23 (C): CA 61.633 61.633 59.678 1.955 RESID 23 (C): CB 31.542 31.542 28.032 3.510 RESID 23 (C): H 7.246 7.246 7.884 -0.638 RESID 24 (K): N 117.539 117.539 128.617 -11.078 RESID 24 (K): HA 4.230 4.230 4.061 0.169 RESID 24 (K): C 177.106 177.106 175.520 1.586 RESID 24 (K): CA 56.921 56.921 57.888 -0.967 RESID 24 (K): CB 34.615 34.615 32.225 2.390 RESID 24 (K): H 8.173 8.173 8.756 -0.583 RESID 25 (V): N 120.661 120.661 114.743 5.918 RESID 25 (V): HA 4.429 4.429 4.396 0.033 RESID 25 (V): C 174.027 174.027 173.097 0.930 RESID 25 (V): CA 59.934 59.934 59.786 0.148 RESID 25 (V): CB 33.507 33.507 32.712 0.795 RESID 25 (V): H 7.787 7.787 7.352 0.435 RESID 26 (P): HA 4.336 4.336 4.616 -0.280 RESID 26 (P): CA 63.279 63.279 62.753 0.526 RESID 26 (P): CB 32.077 32.077 32.261 -0.184 RESID 27 (G): N 109.926 109.926 112.906 -2.980 RESID 27 (G): C 175.169 175.169 174.031 1.138 RESID 27 (G): CA 45.042 45.042 45.696 -0.654 RESID 27 (G): H 8.569 8.569 8.466 0.103 RESID 28 (D): N 122.592 122.592 120.056 2.536 RESID 28 (D): HA 4.231 4.231 4.701 -0.470 RESID 28 (D): C 176.602 176.602 175.830 0.772 RESID 28 (D): CA 56.402 56.402 54.286 2.116 RESID 28 (D): CB 40.912 40.912 41.062 -0.150 RESID 28 (D): H 8.214 8.214 8.514 -0.300 RESID 29 (D): N 117.500 117.500 121.821 -4.321 RESID 29 (D): HA 4.447 4.447 4.867 -0.420 RESID 29 (D): C 175.505 175.505 174.616 0.889 RESID 29 (D): CA 55.266 55.266 53.846 1.420 RESID 29 (D): CB 41.225 41.225 40.132 1.093 RESID 29 (D): H 8.271 8.271 8.457 -0.186 RESID 30 (C): N 124.470 124.470 119.424 5.046 RESID 30 (C): HA 4.390 4.390 4.877 -0.487 RESID 30 (C): C 171.755 171.755 172.853 -1.098 RESID 30 (C): CA 57.676 57.676 56.699 0.977 RESID 30 (C): CB 29.154 29.154 29.973 -0.819 RESID 30 (C): H 7.912 7.912 8.362 -0.450 RESID 31 (P): HA 4.687 4.687 4.596 0.091 RESID 31 (P): CA 62.875 62.875 62.621 0.254 RESID 31 (P): CB 33.984 33.984 32.251 1.734 RESID 32 (L): N 120.023 120.023 118.161 1.862 RESID 32 (L): HA 4.716 4.716 4.412 0.304 RESID 32 (L): C 176.300 176.300 175.508 0.792 RESID 32 (L): CA 53.921 53.921 54.076 -0.155 RESID 32 (L): CB 43.336 43.336 43.031 0.305 RESID 32 (L): H 8.580 8.580 8.005 0.575 RESID 33 (V): N 116.217 116.217 117.023 -0.806 RESID 33 (V): HA 4.663 4.663 4.339 0.324 RESID 33 (V): C 171.374 171.374 174.082 -2.708 RESID 33 (V): CA 60.449 60.449 61.697 -1.248 RESID 33 (V): CB 36.448 36.448 35.477 0.971 RESID 33 (V): H 8.594 8.594 8.097 0.497 RESID 34 (W): N 122.711 122.711 123.778 -1.067 RESID 34 (W): HA 5.339 5.339 4.765 0.574 RESID 34 (W): C 176.770 176.770 175.298 1.472 RESID 34 (W): CA 57.267 57.267 55.684 1.583 RESID 34 (W): CB 33.780 33.780 33.533 0.247 RESID 34 (W): H 8.756 8.756 8.173 0.583 RESID 35 (G): N 107.569 107.569 105.800 1.769 RESID 35 (G): C 177.397 177.397 173.445 3.952 RESID 35 (G): CA 44.070 44.070 43.845 0.225 RESID 35 (G): H 8.857 8.857 8.146 0.711 RESID 36 (Q): N 122.723 122.723 118.591 4.132 RESID 36 (Q): HA 3.746 3.746 3.997 -0.251 RESID 36 (Q): C 176.445 176.445 175.913 0.532 RESID 36 (Q): CA 58.429 58.429 58.194 0.235 RESID 36 (Q): CB 27.631 27.631 28.403 -0.772 RESID 36 (Q): H 8.338 8.338 8.615 -0.277 RESID 37 (C): N 115.763 115.763 114.000 1.763 RESID 37 (C): HA 4.284 4.284 4.873 -0.589 RESID 37 (C): C 175.281 175.281 176.258 -0.977 RESID 37 (C): CA 58.395 58.395 55.575 2.820 RESID 37 (C): CB 31.143 31.143 31.080 0.063 RESID 37 (C): H 7.622 7.622 7.413 0.209 RESID 38 (S): N 114.540 114.540 115.832 -1.292 RESID 38 (S): HA 4.004 4.004 4.124 -0.120 RESID 38 (S): C 173.389 173.389 174.396 -1.007 RESID 38 (S): CA 62.285 62.285 60.815 1.470 RESID 38 (S): H 7.716 7.716 8.401 -0.685 RESID 39 (H): N 121.947 121.947 119.259 2.688 RESID 39 (H): HA 4.444 4.444 4.044 0.400 RESID 39 (H): C 172.326 172.326 173.658 -1.332 RESID 39 (H): CA 61.320 61.320 57.003 4.317 RESID 39 (H): CB 31.523 31.523 29.544 1.979 RESID 39 (H): H 7.829 7.829 8.060 -0.231 RESID 40 (C): N 121.859 121.859 121.349 0.510 RESID 40 (C): HA 4.609 4.609 4.310 0.299 RESID 40 (C): C 171.900 171.900 171.583 0.317 RESID 40 (C): CA 55.791 55.791 56.046 -0.255 RESID 40 (C): CB 28.964 28.964 28.309 0.655 RESID 40 (C): H 8.049 8.049 7.946 0.103 RESID 41 (F): N 120.690 120.690 119.857 0.833 RESID 41 (F): HA 5.177 5.177 4.866 0.311 RESID 41 (F): C 176.613 176.613 175.281 1.332 RESID 41 (F): CA 56.033 56.033 54.717 1.317 RESID 41 (F): CB 45.760 45.760 42.779 2.981 RESID 41 (F): H 8.368 8.368 8.286 0.082 RESID 42 (H): N 117.057 117.057 119.826 -2.769 RESID 42 (H): HA 4.669 4.669 4.547 0.122 RESID 42 (H): C 177.464 177.464 176.499 0.965 RESID 42 (H): CA 60.425 60.425 58.026 2.399 RESID 42 (H): CB 29.740 29.740 29.908 -0.168 RESID 42 (H): H 8.384 8.384 9.114 -0.730 RESID 43 (M): N 128.543 128.543 126.135 2.408 RESID 43 (M): HA 3.965 3.965 4.115 -0.150 RESID 43 (M): C 177.845 177.845 177.255 0.590 RESID 43 (M): CA 59.209 59.209 60.712 -1.503 RESID 43 (M): CB 33.009 33.009 32.709 0.300 RESID 43 (M): H 9.439 9.439 7.987 1.452 RESID 44 (H): N 116.500 116.500 117.567 -1.067 RESID 44 (H): HA 4.256 4.256 4.312 -0.056 RESID 44 (H): C 178.405 178.405 177.905 0.500 RESID 44 (H): CA 58.793 58.793 59.483 -0.690 RESID 44 (H): CB 32.747 32.747 29.012 3.735 RESID 44 (H): H 9.747 9.747 8.062 1.685 RESID 45 (C): N 115.950 115.950 117.821 -1.871 RESID 45 (C): HA 4.000 4.000 4.129 -0.129 RESID 45 (C): C 177.957 177.957 177.015 0.942 RESID 45 (C): CA 62.923 62.923 63.485 -0.562 RESID 45 (C): CB 29.102 29.102 26.400 2.702 RESID 45 (C): H 6.845 6.845 8.224 -1.379 RESID 46 (I): N 119.362 119.362 121.005 -1.643 RESID 46 (I): HA 3.665 3.665 3.773 -0.108 RESID 46 (I): C 176.613 176.613 177.804 -1.191 RESID 46 (I): CA 60.242 60.242 64.347 -4.105 RESID 46 (I): CB 37.319 37.319 37.822 -0.503 RESID 46 (I): H 7.816 7.816 7.961 -0.145 RESID 47 (L): N 122.180 122.180 121.033 1.147 RESID 47 (L): HA 3.873 3.873 4.233 -0.360 RESID 47 (L): C 179.726 179.726 178.989 0.737 RESID 47 (L): CA 58.633 58.633 59.328 -0.695 RESID 47 (L): CB 41.123 41.123 41.948 -0.825 RESID 47 (L): H 8.266 8.266 8.620 -0.354 RESID 48 (K): N 118.251 118.251 118.810 -0.559 RESID 48 (K): HA 3.864 3.864 4.165 -0.300 RESID 48 (K): C 179.423 179.423 178.744 0.679 RESID 48 (K): CA 59.987 59.987 59.631 0.356 RESID 48 (K): CB 32.765 32.765 31.980 0.784 RESID 48 (K): H 7.147 7.147 8.594 -1.447 RESID 49 (W): N 120.745 120.745 121.061 -0.316 RESID 49 (W): HA 4.080 4.080 4.292 -0.212 RESID 49 (W): C 178.147 178.147 178.314 -0.167 RESID 49 (W): CA 60.545 60.545 60.813 -0.268 RESID 49 (W): CB 29.415 29.415 29.303 0.112 RESID 49 (W): H 7.709 7.709 8.095 -0.386 RESID 50 (L): N 117.236 117.236 117.651 -0.415 RESID 50 (L): HA 3.605 3.605 3.525 0.080 RESID 50 (L): C 179.658 179.658 177.084 2.574 RESID 50 (L): CA 57.330 57.330 55.460 1.870 RESID 50 (L): CB 41.416 41.416 41.950 -0.534 RESID 50 (L): H 8.512 8.512 7.921 0.591 RESID 51 (H): N 115.650 115.650 117.866 -2.216 RESID 51 (H): HA 4.274 4.274 4.492 -0.218 RESID 51 (H): C 175.942 175.942 175.545 0.397 RESID 51 (H): CA 57.320 57.320 56.498 0.822 RESID 51 (H): CB 29.487 29.487 30.384 -0.897 RESID 51 (H): H 7.713 7.713 8.340 -0.627 RESID 52 (A): N 119.779 119.779 122.021 -2.242 RESID 52 (A): HA 4.023 4.023 4.412 -0.389 RESID 52 (A): C 177.834 177.834 177.607 0.227 RESID 52 (A): CA 52.865 52.865 52.764 0.102 RESID 52 (A): CB 18.951 18.951 19.666 -0.715 RESID 52 (A): H 7.191 7.191 7.863 -0.672 RESID 53 (Q): N 117.047 117.047 119.351 -2.304 RESID 53 (Q): HA 3.933 3.933 4.227 -0.294 RESID 53 (Q): C 175.998 175.998 175.542 0.456 RESID 53 (Q): CA 55.482 55.482 55.922 -0.441 RESID 53 (Q): CB 28.887 28.887 28.990 -0.103 RESID 53 (Q): H 7.317 7.317 7.763 -0.446 RESID 54 (Q): N 118.463 118.463 121.516 -3.053 RESID 54 (Q): HA 3.989 3.989 4.478 -0.489 RESID 54 (Q): C 176.300 176.300 175.537 0.763 RESID 54 (Q): CA 57.314 57.314 55.758 1.556 RESID 54 (Q): CB 28.823 28.823 27.643 1.179 RESID 54 (Q): H 7.949 7.949 8.547 -0.598 RESID 55 (V): N 116.755 116.755 116.472 0.283 RESID 55 (V): HA 3.884 3.884 4.115 -0.231 RESID 55 (V): C 175.774 175.774 175.644 0.130 RESID 55 (V): CA 63.210 63.210 61.936 1.274 RESID 55 (V): CB 32.870 32.870 32.081 0.789 RESID 55 (V): H 7.801 7.801 7.757 0.044 RESID 56 (Q): N 120.192 120.192 118.871 1.321 RESID 56 (Q): HA 4.117 4.117 4.605 -0.488 RESID 56 (Q): C 175.236 175.236 175.093 0.143 RESID 56 (Q): CA 55.697 55.697 55.278 0.419 RESID 56 (Q): CB 29.319 29.319 31.569 -2.250 RESID 56 (Q): H 8.018 8.018 7.672 0.346 RESID 57 (Q): N 121.276 121.276 121.067 0.209 RESID 57 (Q): HA 4.204 4.204 4.214 -0.010 RESID 57 (Q): C 175.819 175.819 175.936 -0.117 RESID 57 (Q): CA 55.617 55.617 55.914 -0.297 RESID 57 (Q): CB 29.094 29.094 28.933 0.161 RESID 57 (Q): H 8.471 8.471 8.644 -0.173 RESID 58 (H): N 120.001 120.001 120.453 -0.452 RESID 58 (H): HA 5.174 5.174 4.675 0.499 RESID 58 (H): C 173.636 173.636 176.270 -2.634 RESID 58 (H): CA 54.353 54.353 56.722 -2.369 RESID 58 (H): CB 33.057 33.057 29.502 3.555 RESID 58 (H): H 8.366 8.366 7.702 0.664 RESID 59 (C): N 121.924 121.924 123.077 -1.153 RESID 59 (C): HA 4.442 4.442 4.165 0.277 RESID 59 (C): C 176.334 176.334 174.798 1.536 RESID 59 (C): CA 56.772 56.772 58.715 -1.942 RESID 59 (C): CB 32.642 32.642 27.799 4.843 RESID 59 (C): H 9.035 9.035 8.737 0.298 RESID 60 (P): HA 3.813 3.813 4.254 -0.441 RESID 60 (P): CA 64.661 64.661 64.955 -0.294 RESID 60 (P): CB 30.659 30.659 31.142 -0.483 RESID 61 (M): N 117.676 117.676 115.473 2.203 RESID 61 (M): HA 4.317 4.317 4.191 0.126 RESID 61 (M): C 177.117 177.117 176.714 0.403 RESID 61 (M): CA 56.408 56.408 57.387 -0.979 RESID 61 (M): CB 32.551 32.551 32.684 -0.133 RESID 61 (M): H 9.135 9.135 7.745 1.390 RESID 62 (C): N 117.214 117.214 115.550 1.664 RESID 62 (C): HA 4.874 4.874 4.548 0.326 RESID 62 (C): C 175.740 175.740 175.158 0.582 RESID 62 (C): CA 58.273 58.273 57.157 1.116 RESID 62 (C): CB 32.776 32.776 29.810 2.966 RESID 62 (C): H 8.011 8.011 7.669 0.342 RESID 63 (R): N 116.555 116.555 118.948 -2.393 RESID 63 (R): HA 3.925 3.925 4.491 -0.566 RESID 63 (R): C 175.326 175.326 175.324 0.002 RESID 63 (R): CA 58.073 58.073 55.419 2.654 RESID 63 (R): CB 27.136 27.136 30.484 -3.348 RESID 63 (R): H 8.086 8.086 8.445 -0.359 RESID 64 (Q): N 118.932 118.932 119.185 -0.253 RESID 64 (Q): HA 4.259 4.259 4.635 -0.376 RESID 64 (Q): C 176.054 176.054 175.861 0.193 RESID 64 (Q): CA 56.316 56.316 54.282 2.034 RESID 64 (Q): CB 30.083 30.083 30.105 -0.022 RESID 64 (Q): H 8.003 8.003 7.694 0.309 RESID 65 (E): N 122.038 122.038 121.467 0.571 RESID 65 (E): HA 4.003 4.003 4.175 -0.172 RESID 65 (E): C 176.781 176.781 176.064 0.717 RESID 65 (E): CA 57.682 57.682 56.595 1.087 RESID 65 (E): CB 29.900 29.900 28.726 1.174 RESID 65 (E): H 8.657 8.657 8.728 -0.071 RESID 66 (W): N 125.730 125.730 126.685 -0.955 RESID 66 (W): HA 4.404 4.404 4.434 -0.030 RESID 66 (W): C 175.460 175.460 174.746 0.714 RESID 66 (W): CA 57.625 57.625 57.967 -0.342 RESID 66 (W): CB 29.358 29.358 29.948 -0.590 RESID 66 (W): H 8.499 8.499 8.054 0.445 RESID 67 (K): N 127.396 127.396 127.180 0.216 RESID 67 (K): HA 4.018 4.018 3.921 0.097 RESID 67 (K): C 175.180 175.180 175.488 -0.308 RESID 67 (K): CA 54.514 54.514 53.994 0.520 RESID 67 (K): CB 36.231 36.231 34.622 1.609 RESID 67 (K): H 6.930 6.930 8.194 -1.264 RESID 68 (F): N 121.511 121.511 123.530 -2.019 RESID 68 (F): HA 4.108 4.108 3.919 0.189 RESID 68 (F): C 176.613 176.613 176.018 0.595 RESID 68 (F): CA 59.961 59.961 57.810 2.151 RESID 68 (F): CB 39.262 39.262 37.344 1.918 RESID 68 (F): H 8.430 8.430 8.460 -0.030 RESID 69 (K): N 124.210 124.210 122.507 1.703 RESID 69 (K): HA 3.995 3.995 4.211 -0.216 RESID 69 (K): C 175.651 175.651 175.645 0.006 RESID 69 (K): CA 57.320 57.320 56.398 0.922 RESID 69 (K): CB 33.361 33.361 34.186 -0.825 RESID 69 (K): H 8.738 8.738 8.126 0.612 N HA C CA CB H RESID 3 (V): -0.168 -0.079 0.826 -0.140 0.120 0.471 RESID 4 (A): -0.524 -0.388 1.263 1.372 0.572 -0.188 RESID 5 (N): -4.466 0.001 -0.155 -0.499 0.344 -0.150 RESID 6 (D): -2.355 -0.306 0.125 0.385 -0.749 -0.453 RESID 7 (E): 1.660 -0.095 -0.211 0.095 0.664 -0.248 RESID 8 (N): 0.459 -0.299 -1.898 -0.092 0.114 -0.198 RESID 9 (C): 2.203 -0.598 1.642 -1.833 2.437 -0.165 RESID 10 (G): 6.143 ----- -0.329 1.469 ----- 0.409 RESID 11 (I): 0.380 -0.126 -0.165 1.393 0.584 1.278 RESID 12 (C): 0.579 -0.070 2.145 1.589 2.237 0.023 RESID 13 (R): -1.083 -0.352 0.707 0.492 -1.126 -0.196 RESID 14 (M): 0.894 0.069 0.424 0.279 0.809 0.997 RESID 15 (A): -7.868 0.189 1.862 -0.117 0.493 -0.483 RESID 16 (F): -0.945 -0.082 0.017 -0.692 -0.148 -0.058 RESID 17 (N): -3.765 -0.297 0.552 -0.269 -1.387 -0.217 RESID 18 (G): 0.115 ----- 0.937 -0.119 ----- -0.718 RESID 19 (C): -2.129 -0.008 -0.854 0.842 1.548 0.026 RESID 20 (C): 0.765 -0.471 -0.828 1.210 0.234 -0.158 RESID 21 (P): ----- -0.266 ----- 0.215 0.821 ----- RESID 22 (D): -0.879 -0.030 1.125 1.578 2.235 0.031 RESID 23 (C): 4.275 0.120 -0.652 1.955 3.510 -0.638 RESID 24 (K): -11.078 0.169 1.586 -0.967 2.390 -0.583 RESID 25 (V): 5.918 0.033 0.930 0.148 0.795 0.435 RESID 26 (P): ----- -0.280 ----- 0.526 -0.184 ----- RESID 27 (G): -2.980 ----- 1.138 -0.654 ----- 0.103 RESID 28 (D): 2.536 -0.470 0.772 2.116 -0.150 -0.300 RESID 29 (D): -4.321 -0.420 0.889 1.420 1.093 -0.186 RESID 30 (C): 5.046 -0.487 -1.098 0.977 -0.819 -0.450 RESID 31 (P): ----- 0.091 ----- 0.254 1.734 ----- RESID 32 (L): 1.862 0.304 0.792 -0.155 0.305 0.575 RESID 33 (V): -0.806 0.324 -2.708 -1.248 0.971 0.497 RESID 34 (W): -1.067 0.574 1.472 1.583 0.247 0.583 RESID 35 (G): 1.769 ----- 3.952 0.225 ----- 0.711 RESID 36 (Q): 4.132 -0.251 0.532 0.235 -0.772 -0.277 RESID 37 (C): 1.763 -0.589 -0.977 2.820 0.063 0.209 RESID 38 (S): -1.292 -0.120 -1.007 1.470 ----- -0.685 RESID 39 (H): 2.688 0.400 -1.332 4.317 1.979 -0.231 RESID 40 (C): 0.510 0.299 0.317 -0.255 0.655 0.103 RESID 41 (F): 0.833 0.311 1.332 1.317 2.981 0.082 RESID 42 (H): -2.769 0.122 0.965 2.399 -0.168 -0.730 RESID 43 (M): 2.408 -0.150 0.590 -1.503 0.300 1.452 RESID 44 (H): -1.067 -0.056 0.500 -0.690 3.735 1.685 RESID 45 (C): -1.871 -0.129 0.942 -0.562 2.702 -1.379 RESID 46 (I): -1.643 -0.108 -1.191 -4.105 -0.503 -0.145 RESID 47 (L): 1.147 -0.360 0.737 -0.695 -0.825 -0.354 RESID 48 (K): -0.559 -0.300 0.679 0.356 0.784 -1.447 RESID 49 (W): -0.316 -0.212 -0.167 -0.268 0.112 -0.386 RESID 50 (L): -0.415 0.080 2.574 1.870 -0.534 0.591 RESID 51 (H): -2.216 -0.218 0.397 0.822 -0.897 -0.627 RESID 52 (A): -2.242 -0.389 0.227 0.102 -0.715 -0.672 RESID 53 (Q): -2.304 -0.294 0.456 -0.441 -0.103 -0.446 RESID 54 (Q): -3.053 -0.489 0.763 1.556 1.179 -0.598 RESID 55 (V): 0.283 -0.231 0.130 1.274 0.789 0.044 RESID 56 (Q): 1.321 -0.488 0.143 0.419 -2.250 0.346 RESID 57 (Q): 0.209 -0.010 -0.117 -0.297 0.161 -0.173 RESID 58 (H): -0.452 0.499 -2.634 -2.369 3.555 0.664 RESID 59 (C): -1.153 0.277 1.536 -1.942 4.843 0.298 RESID 60 (P): ----- -0.441 ----- -0.294 -0.483 ----- RESID 61 (M): 2.203 0.126 0.403 -0.979 -0.133 1.390 RESID 62 (C): 1.664 0.326 0.582 1.116 2.966 0.342 RESID 63 (R): -2.393 -0.566 0.002 2.654 -3.348 -0.359 RESID 64 (Q): -0.253 -0.376 0.193 2.034 -0.022 0.309 RESID 65 (E): 0.571 -0.172 0.717 1.087 1.174 -0.071 RESID 66 (W): -0.955 -0.030 0.714 -0.342 -0.590 0.445 RESID 67 (K): 0.216 0.097 -0.308 0.520 1.609 -1.264 RESID 68 (F): -2.019 0.189 0.595 2.151 1.918 -0.030 RESID 69 (K): 1.703 -0.216 0.006 0.922 -0.825 0.612 DATA CS_STAT_INFO N RMS: 2.825 ppm Count: 63 Average Difference: 0.240 +/- 2.838 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 72 Average Difference: 0.138 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 1.159 ppm Count: 63 Average Difference: -0.358 +/- 1.111 ppm DATA CS_STAT_INFO CA RMS: 1.386 ppm Count: 68 Average Difference: -0.411 +/- 1.333 ppm DATA CS_STAT_INFO CB RMS: 1.599 ppm Count: 63 Average Difference: -0.635 +/- 1.480 ppm DATA CS_STAT_INFO HN RMS: 0.621 ppm Count: 63 Average Difference: 0.009 +/- 0.626 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.417 4.417 4.555 -0.138 RESID 2 (S): CA 58.322 58.322 57.981 0.341 RESID 2 (S): CB 64.169 64.169 64.424 -0.255 RESID 3 (V): N 121.214 121.214 120.263 0.951 RESID 3 (V): HA 4.046 4.046 4.166 -0.120 RESID 3 (V): C 175.879 175.879 174.656 1.223 RESID 3 (V): CA 62.138 62.138 62.260 -0.122 RESID 3 (V): CB 32.958 32.958 30.107 2.851 RESID 3 (V): H 8.170 8.170 8.346 -0.176 RESID 4 (A): N 127.312 127.312 130.704 -3.392 RESID 4 (A): HA 4.197 4.197 4.773 -0.576 RESID 4 (A): C 177.497 177.497 176.258 1.239 RESID 4 (A): CA 52.439 52.439 51.612 0.827 RESID 4 (A): CB 19.424 19.424 20.361 -0.937 RESID 4 (A): H 8.294 8.294 8.083 0.211 RESID 5 (N): N 117.674 117.674 122.291 -4.617 RESID 5 (N): HA 4.565 4.565 4.798 -0.233 RESID 5 (N): C 175.048 175.048 174.023 1.025 RESID 5 (N): CA 53.725 53.725 52.579 1.146 RESID 5 (N): CB 39.197 39.197 41.215 -2.018 RESID 5 (N): H 8.252 8.252 8.349 -0.097 RESID 6 (D): N 119.896 119.896 117.414 2.482 RESID 6 (D): HA 4.520 4.520 4.410 0.110 RESID 6 (D): C 176.269 176.269 175.351 0.918 RESID 6 (D): CA 54.497 54.497 55.654 -1.157 RESID 6 (D): CB 41.104 41.104 40.231 0.873 RESID 6 (D): H 8.215 8.215 8.546 -0.331 RESID 7 (E): N 119.101 119.101 117.133 1.968 RESID 7 (E): HA 4.243 4.243 4.546 -0.303 RESID 7 (E): C 175.006 175.006 174.839 0.167 RESID 7 (E): CA 56.689 56.689 55.994 0.695 RESID 7 (E): CB 30.379 30.379 29.980 0.399 RESID 7 (E): H 8.065 8.065 8.421 -0.356 RESID 8 (N): N 116.852 116.852 115.289 1.563 RESID 8 (N): HA 4.158 4.158 4.740 -0.582 RESID 8 (N): C 172.706 172.706 174.986 -2.280 RESID 8 (N): CA 51.165 51.165 50.995 0.170 RESID 8 (N): CB 40.702 40.702 40.400 0.302 RESID 8 (N): H 7.505 7.505 7.599 -0.094 RESID 9 (C): N 122.855 122.855 119.601 3.254 RESID 9 (C): HA 3.794 3.794 3.885 -0.091 RESID 9 (C): C 178.370 178.370 176.361 2.009 RESID 9 (C): CA 59.552 59.552 60.764 -1.212 RESID 9 (C): CB 31.526 31.526 28.670 2.856 RESID 9 (C): H 7.614 7.614 7.789 -0.175 RESID 10 (G): N 117.295 117.295 108.694 8.601 RESID 10 (G): C 174.111 174.111 174.686 -0.575 RESID 10 (G): CA 46.967 46.967 45.768 1.199 RESID 10 (G): H 9.235 9.235 7.744 1.491 RESID 11 (I): N 119.811 119.811 119.401 0.410 RESID 11 (I): HA 3.809 3.809 4.026 -0.217 RESID 11 (I): C 176.121 176.121 176.487 -0.366 RESID 11 (I): CA 64.041 64.041 64.056 -0.015 RESID 11 (I): CB 39.411 39.411 38.997 0.414 RESID 11 (I): H 8.285 8.285 7.682 0.603 RESID 12 (C): N 116.728 116.728 116.887 -0.159 RESID 12 (C): HA 4.576 4.576 4.679 -0.103 RESID 12 (C): C 175.975 175.975 173.722 2.253 RESID 12 (C): CA 59.225 59.225 57.981 1.244 RESID 12 (C): CB 32.246 32.246 29.915 2.331 RESID 12 (C): H 7.607 7.607 7.645 -0.038 RESID 13 (R): N 116.073 116.073 116.221 -0.148 RESID 13 (R): HA 3.742 3.742 4.006 -0.264 RESID 13 (R): C 174.979 174.979 175.062 -0.083 RESID 13 (R): CA 57.636 57.636 57.261 0.374 RESID 13 (R): CB 26.326 26.326 27.243 -0.917 RESID 13 (R): H 7.987 7.987 8.039 -0.052 RESID 14 (M): N 119.313 119.313 116.541 2.772 RESID 14 (M): HA 4.547 4.547 4.310 0.237 RESID 14 (M): C 176.143 176.143 175.708 0.435 RESID 14 (M): CA 54.208 54.208 55.068 -0.860 RESID 14 (M): CB 33.951 33.951 34.055 -0.104 RESID 14 (M): H 8.624 8.624 7.682 0.942 RESID 15 (A): N 122.683 122.683 120.893 1.790 RESID 15 (A): HA 4.272 4.272 4.415 -0.143 RESID 15 (A): C 180.117 180.117 178.180 1.937 RESID 15 (A): CA 52.346 52.346 50.427 1.919 RESID 15 (A): CB 19.487 19.487 19.751 -0.264 RESID 15 (A): H 7.965 7.965 8.270 -0.305 RESID 16 (F): N 119.313 119.313 123.028 -3.715 RESID 16 (F): HA 4.041 4.041 4.222 -0.181 RESID 16 (F): C 176.423 176.423 176.729 -0.306 RESID 16 (F): CA 59.130 59.130 60.098 -0.968 RESID 16 (F): CB 38.390 38.390 38.558 -0.168 RESID 16 (F): H 8.095 8.095 7.869 0.226 RESID 17 (N): N 112.313 112.313 116.212 -3.899 RESID 17 (N): HA 4.636 4.636 4.827 -0.191 RESID 17 (N): C 175.337 175.337 175.276 0.061 RESID 17 (N): CA 52.961 52.961 53.572 -0.611 RESID 17 (N): CB 37.174 37.174 38.715 -1.541 RESID 17 (N): H 7.823 7.823 8.244 -0.421 RESID 18 (G): N 107.742 107.742 108.400 -0.658 RESID 18 (G): C 173.759 173.759 172.499 1.260 RESID 18 (G): CA 44.464 44.464 44.560 -0.096 RESID 18 (G): H 7.579 7.579 8.400 -0.821 RESID 19 (C): N 117.050 117.050 116.488 0.562 RESID 19 (C): HA 4.571 4.571 5.046 -0.475 RESID 19 (C): C 174.039 174.039 174.603 -0.564 RESID 19 (C): CA 58.433 58.433 55.707 2.726 RESID 19 (C): CB 30.681 30.681 30.392 0.289 RESID 19 (C): H 8.198 8.198 8.076 0.122 RESID 20 (C): N 123.923 123.923 120.068 3.855 RESID 20 (C): HA 4.011 4.011 4.428 -0.417 RESID 20 (C): C 173.736 173.736 174.980 -1.244 RESID 20 (C): CA 57.999 57.999 57.413 0.586 RESID 20 (C): CB 28.205 28.205 27.053 1.151 RESID 20 (C): H 8.466 8.466 8.670 -0.204 RESID 21 (P): HA 4.029 4.029 4.368 -0.339 RESID 21 (P): CA 65.426 65.426 64.781 0.645 RESID 21 (P): CB 32.801 32.801 32.340 0.461 RESID 22 (D): N 117.053 117.053 118.158 -1.105 RESID 22 (D): HA 4.505 4.505 4.666 -0.161 RESID 22 (D): C 176.501 176.501 175.822 0.679 RESID 22 (D): CA 55.017 55.017 54.371 0.646 RESID 22 (D): CB 42.522 42.522 40.634 1.888 RESID 22 (D): H 8.395 8.395 8.497 -0.102 RESID 23 (C): N 123.353 123.353 120.645 2.708 RESID 23 (C): HA 4.293 4.293 4.105 0.188 RESID 23 (C): C 175.214 175.214 175.374 -0.160 RESID 23 (C): CA 61.633 61.633 59.878 1.755 RESID 23 (C): CB 31.542 31.542 26.758 4.784 RESID 23 (C): H 7.246 7.246 7.786 -0.540 RESID 24 (K): N 117.539 117.539 126.225 -8.686 RESID 24 (K): HA 4.230 4.230 4.037 0.193 RESID 24 (K): C 177.106 177.106 175.811 1.295 RESID 24 (K): CA 56.921 56.921 57.793 -0.872 RESID 24 (K): CB 34.615 34.615 32.260 2.355 RESID 24 (K): H 8.173 8.173 8.335 -0.162 RESID 25 (V): N 120.661 120.661 117.682 2.979 RESID 25 (V): HA 4.429 4.429 4.275 0.154 RESID 25 (V): C 174.027 174.027 173.311 0.716 RESID 25 (V): CA 59.934 59.934 59.454 0.480 RESID 25 (V): CB 33.507 33.507 33.853 -0.346 RESID 25 (V): H 7.787 7.787 7.770 0.017 RESID 26 (P): HA 4.336 4.336 4.562 -0.226 RESID 26 (P): CA 63.279 63.279 63.056 0.223 RESID 26 (P): CB 32.077 32.077 32.457 -0.380 RESID 27 (G): N 109.926 109.926 111.985 -2.059 RESID 27 (G): C 175.169 175.169 174.066 1.103 RESID 27 (G): CA 45.042 45.042 45.245 -0.203 RESID 27 (G): H 8.569 8.569 8.646 -0.077 RESID 28 (D): N 122.592 122.592 120.343 2.249 RESID 28 (D): HA 4.231 4.231 4.927 -0.696 RESID 28 (D): C 176.602 176.602 175.564 1.038 RESID 28 (D): CA 56.402 56.402 54.082 2.320 RESID 28 (D): CB 40.912 40.912 41.545 -0.633 RESID 28 (D): H 8.214 8.214 8.582 -0.368 RESID 29 (D): N 117.500 117.500 121.422 -3.922 RESID 29 (D): HA 4.447 4.447 4.914 -0.467 RESID 29 (D): C 175.505 175.505 174.940 0.565 RESID 29 (D): CA 55.266 55.266 54.244 1.022 RESID 29 (D): CB 41.225 41.225 40.521 0.704 RESID 29 (D): H 8.271 8.271 8.458 -0.187 RESID 30 (C): N 124.470 124.470 119.467 5.003 RESID 30 (C): HA 4.390 4.390 4.832 -0.442 RESID 30 (C): C 171.755 171.755 173.273 -1.518 RESID 30 (C): CA 57.676 57.676 56.557 1.119 RESID 30 (C): CB 29.154 29.154 29.083 0.071 RESID 30 (C): H 7.912 7.912 8.344 -0.432 RESID 31 (P): HA 4.687 4.687 4.587 0.100 RESID 31 (P): CA 62.875 62.875 62.774 0.101 RESID 31 (P): CB 33.984 33.984 32.376 1.608 RESID 32 (L): N 120.023 120.023 115.509 4.514 RESID 32 (L): HA 4.716 4.716 4.738 -0.022 RESID 32 (L): C 176.300 176.300 175.029 1.271 RESID 32 (L): CA 53.921 53.921 53.291 0.631 RESID 32 (L): CB 43.336 43.336 44.068 -0.732 RESID 32 (L): H 8.580 8.580 8.014 0.566 RESID 33 (V): N 116.217 116.217 118.041 -1.824 RESID 33 (V): HA 4.663 4.663 4.593 0.070 RESID 33 (V): C 171.374 171.374 173.853 -2.479 RESID 33 (V): CA 60.449 60.449 60.348 0.101 RESID 33 (V): CB 36.448 36.448 35.656 0.793 RESID 33 (V): H 8.594 8.594 7.930 0.664 RESID 34 (W): N 122.711 122.711 125.969 -3.258 RESID 34 (W): HA 5.339 5.339 5.132 0.207 RESID 34 (W): C 176.770 176.770 175.493 1.277 RESID 34 (W): CA 57.267 57.267 55.682 1.585 RESID 34 (W): CB 33.780 33.780 33.461 0.319 RESID 34 (W): H 8.756 8.756 8.600 0.156 RESID 35 (G): N 107.569 107.569 107.350 0.219 RESID 35 (G): C 177.397 177.397 174.612 2.785 RESID 35 (G): CA 44.070 44.070 44.153 -0.083 RESID 35 (G): H 8.857 8.857 8.612 0.245 RESID 36 (Q): N 122.723 122.723 118.432 4.291 RESID 36 (Q): HA 3.746 3.746 4.066 -0.320 RESID 36 (Q): C 176.445 176.445 176.086 0.359 RESID 36 (Q): CA 58.429 58.429 58.114 0.315 RESID 36 (Q): CB 27.631 27.631 28.320 -0.689 RESID 36 (Q): H 8.338 8.338 8.516 -0.178 RESID 37 (C): N 115.763 115.763 113.426 2.337 RESID 37 (C): HA 4.284 4.284 4.908 -0.624 RESID 37 (C): C 175.281 175.281 175.662 -0.381 RESID 37 (C): CA 58.395 58.395 55.719 2.676 RESID 37 (C): CB 31.143 31.143 31.105 0.038 RESID 37 (C): H 7.622 7.622 7.726 -0.104 RESID 38 (S): N 114.540 114.540 114.952 -0.412 RESID 38 (S): HA 4.004 4.004 4.273 -0.269 RESID 38 (S): C 173.389 173.389 174.173 -0.784 RESID 38 (S): CA 62.285 62.285 60.488 1.797 RESID 38 (S): H 7.716 7.716 8.667 -0.951 RESID 39 (H): N 121.947 121.947 120.184 1.763 RESID 39 (H): HA 4.444 4.444 4.338 0.105 RESID 39 (H): C 172.326 172.326 173.605 -1.279 RESID 39 (H): CA 61.320 61.320 57.007 4.313 RESID 39 (H): CB 31.523 31.523 29.639 1.884 RESID 39 (H): H 7.829 7.829 7.584 0.245 RESID 40 (C): N 121.859 121.859 123.446 -1.587 RESID 40 (C): HA 4.609 4.609 4.522 0.087 RESID 40 (C): C 171.900 171.900 172.234 -0.334 RESID 40 (C): CA 55.791 55.791 55.523 0.268 RESID 40 (C): CB 28.964 28.964 27.860 1.104 RESID 40 (C): H 8.049 8.049 8.563 -0.514 RESID 41 (F): N 120.690 120.690 121.555 -0.865 RESID 41 (F): HA 5.177 5.177 4.645 0.532 RESID 41 (F): C 176.613 176.613 175.364 1.249 RESID 41 (F): CA 56.033 56.033 55.517 0.516 RESID 41 (F): CB 45.760 45.760 43.150 2.610 RESID 41 (F): H 8.368 8.368 8.458 -0.090 RESID 42 (H): N 117.057 117.057 122.935 -5.878 RESID 42 (H): HA 4.669 4.669 4.306 0.363 RESID 42 (H): C 177.464 177.464 176.219 1.245 RESID 42 (H): CA 60.425 60.425 56.750 3.675 RESID 42 (H): CB 29.740 29.740 29.564 0.176 RESID 42 (H): H 8.384 8.384 7.590 0.794 RESID 43 (M): N 128.543 128.543 125.576 2.967 RESID 43 (M): HA 3.965 3.965 4.034 -0.069 RESID 43 (M): C 177.845 177.845 177.601 0.244 RESID 43 (M): CA 59.209 59.209 60.454 -1.245 RESID 43 (M): CB 33.009 33.009 32.748 0.261 RESID 43 (M): H 9.439 9.439 8.571 0.868 RESID 44 (H): N 116.500 116.500 117.483 -0.983 RESID 44 (H): HA 4.256 4.256 4.222 0.034 RESID 44 (H): C 178.405 178.405 178.000 0.405 RESID 44 (H): CA 58.793 58.793 58.799 -0.006 RESID 44 (H): CB 32.747 32.747 29.308 3.439 RESID 44 (H): H 9.747 9.747 8.034 1.713 RESID 45 (C): N 115.950 115.950 117.256 -1.306 RESID 45 (C): HA 4.000 4.000 4.197 -0.197 RESID 45 (C): C 177.957 177.957 176.624 1.333 RESID 45 (C): CA 62.923 62.923 63.499 -0.576 RESID 45 (C): CB 29.102 29.102 26.624 2.478 RESID 45 (C): H 6.845 6.845 8.327 -1.482 RESID 46 (I): N 119.362 119.362 120.939 -1.577 RESID 46 (I): HA 3.665 3.665 3.662 0.003 RESID 46 (I): C 176.613 176.613 177.670 -1.057 RESID 46 (I): CA 60.242 60.242 64.648 -4.406 RESID 46 (I): CB 37.319 37.319 37.816 -0.497 RESID 46 (I): H 7.816 7.816 7.925 -0.109 RESID 47 (L): N 122.180 122.180 120.484 1.696 RESID 47 (L): HA 3.873 3.873 4.183 -0.310 RESID 47 (L): C 179.726 179.726 178.953 0.773 RESID 47 (L): CA 58.633 58.633 59.183 -0.550 RESID 47 (L): CB 41.123 41.123 41.934 -0.811 RESID 47 (L): H 8.266 8.266 8.643 -0.377 RESID 48 (K): N 118.251 118.251 118.602 -0.351 RESID 48 (K): HA 3.864 3.864 4.207 -0.343 RESID 48 (K): C 179.423 179.423 178.641 0.782 RESID 48 (K): CA 59.987 59.987 59.683 0.304 RESID 48 (K): CB 32.765 32.765 31.893 0.872 RESID 48 (K): H 7.147 7.147 8.356 -1.209 RESID 49 (W): N 120.745 120.745 120.896 -0.151 RESID 49 (W): HA 4.080 4.080 4.351 -0.271 RESID 49 (W): C 178.147 178.147 178.029 0.118 RESID 49 (W): CA 60.545 60.545 60.382 0.163 RESID 49 (W): CB 29.415 29.415 29.011 0.405 RESID 49 (W): H 7.709 7.709 7.562 0.147 RESID 50 (L): N 117.236 117.236 117.256 -0.020 RESID 50 (L): HA 3.605 3.605 3.583 0.022 RESID 50 (L): C 179.658 179.658 176.745 2.913 RESID 50 (L): CA 57.330 57.330 55.081 2.249 RESID 50 (L): CB 41.416 41.416 41.970 -0.554 RESID 50 (L): H 8.512 8.512 7.837 0.675 RESID 51 (H): N 115.650 115.650 117.984 -2.334 RESID 51 (H): HA 4.274 4.274 4.471 -0.197 RESID 51 (H): C 175.942 175.942 176.068 -0.126 RESID 51 (H): CA 57.320 57.320 56.451 0.869 RESID 51 (H): CB 29.487 29.487 30.458 -0.971 RESID 51 (H): H 7.713 7.713 8.200 -0.487 RESID 52 (A): N 119.779 119.779 122.091 -2.312 RESID 52 (A): HA 4.023 4.023 4.212 -0.189 RESID 52 (A): C 177.834 177.834 177.760 0.074 RESID 52 (A): CA 52.865 52.865 53.074 -0.209 RESID 52 (A): CB 18.951 18.951 19.255 -0.304 RESID 52 (A): H 7.191 7.191 8.092 -0.901 RESID 53 (Q): N 117.047 117.047 116.891 0.156 RESID 53 (Q): HA 3.933 3.933 4.270 -0.337 RESID 53 (Q): C 175.998 175.998 175.903 0.095 RESID 53 (Q): CA 55.482 55.482 54.941 0.541 RESID 53 (Q): CB 28.887 28.887 28.882 0.005 RESID 53 (Q): H 7.317 7.317 8.027 -0.710 RESID 54 (Q): N 118.463 118.463 117.659 0.804 RESID 54 (Q): HA 3.989 3.989 4.388 -0.399 RESID 54 (Q): C 176.300 176.300 175.641 0.659 RESID 54 (Q): CA 57.314 57.314 57.222 0.092 RESID 54 (Q): CB 28.823 28.823 29.515 -0.692 RESID 54 (Q): H 7.949 7.949 8.548 -0.599 RESID 55 (V): N 116.755 116.755 117.286 -0.531 RESID 55 (V): HA 3.884 3.884 4.363 -0.479 RESID 55 (V): C 175.774 175.774 176.191 -0.417 RESID 55 (V): CA 63.210 63.210 62.251 0.959 RESID 55 (V): CB 32.870 32.870 31.117 1.753 RESID 55 (V): H 7.801 7.801 7.603 0.198 RESID 56 (Q): N 120.192 120.192 121.807 -1.615 RESID 56 (Q): HA 4.117 4.117 4.192 -0.075 RESID 56 (Q): C 175.236 175.236 175.915 -0.679 RESID 56 (Q): CA 55.697 55.697 56.538 -0.841 RESID 56 (Q): CB 29.319 29.319 29.194 0.125 RESID 56 (Q): H 8.018 8.018 8.348 -0.330 RESID 57 (Q): N 121.276 121.276 120.653 0.623 RESID 57 (Q): HA 4.204 4.204 4.202 0.002 RESID 57 (Q): C 175.819 175.819 175.716 0.103 RESID 57 (Q): CA 55.617 55.617 55.862 -0.245 RESID 57 (Q): CB 29.094 29.094 29.010 0.084 RESID 57 (Q): H 8.471 8.471 8.541 -0.070 RESID 58 (H): N 120.001 120.001 119.623 0.378 RESID 58 (H): HA 5.174 5.174 4.370 0.804 RESID 58 (H): C 173.636 173.636 176.037 -2.401 RESID 58 (H): CA 54.353 54.353 57.568 -3.215 RESID 58 (H): CB 33.057 33.057 29.505 3.552 RESID 58 (H): H 8.366 8.366 7.918 0.448 RESID 59 (C): N 121.924 121.924 122.785 -0.861 RESID 59 (C): HA 4.442 4.442 4.074 0.368 RESID 59 (C): C 176.334 176.334 174.754 1.580 RESID 59 (C): CA 56.772 56.772 59.812 -3.040 RESID 59 (C): CB 32.642 32.642 27.756 4.886 RESID 59 (C): H 9.035 9.035 8.249 0.786 RESID 60 (P): HA 3.813 3.813 4.311 -0.498 RESID 60 (P): CA 64.661 64.661 64.746 -0.085 RESID 60 (P): CB 30.659 30.659 31.333 -0.674 RESID 61 (M): N 117.676 117.676 115.881 1.795 RESID 61 (M): HA 4.317 4.317 4.444 -0.127 RESID 61 (M): C 177.117 177.117 175.979 1.138 RESID 61 (M): CA 56.408 56.408 55.789 0.619 RESID 61 (M): CB 32.551 32.551 33.010 -0.459 RESID 61 (M): H 9.135 9.135 7.502 1.633 RESID 62 (C): N 117.214 117.214 118.874 -1.660 RESID 62 (C): HA 4.874 4.874 4.540 0.334 RESID 62 (C): C 175.740 175.740 175.538 0.202 RESID 62 (C): CA 58.273 58.273 57.644 0.629 RESID 62 (C): CB 32.776 32.776 30.017 2.759 RESID 62 (C): H 8.011 8.011 7.943 0.068 RESID 63 (R): N 116.555 116.555 119.347 -2.792 RESID 63 (R): HA 3.925 3.925 4.167 -0.242 RESID 63 (R): C 175.326 175.326 176.103 -0.777 RESID 63 (R): CA 58.073 58.073 56.978 1.095 RESID 63 (R): CB 27.136 27.136 29.846 -2.710 RESID 63 (R): H 8.086 8.086 8.409 -0.323 RESID 64 (Q): N 118.932 118.932 121.060 -2.128 RESID 64 (Q): HA 4.259 4.259 4.311 -0.052 RESID 64 (Q): C 176.054 176.054 175.822 0.232 RESID 64 (Q): CA 56.316 56.316 56.179 0.137 RESID 64 (Q): CB 30.083 30.083 28.798 1.285 RESID 64 (Q): H 8.003 8.003 7.939 0.064 RESID 65 (E): N 122.038 122.038 120.771 1.267 RESID 65 (E): HA 4.003 4.003 4.056 -0.053 RESID 65 (E): C 176.781 176.781 176.226 0.555 RESID 65 (E): CA 57.682 57.682 56.364 1.318 RESID 65 (E): CB 29.900 29.900 29.391 0.509 RESID 65 (E): H 8.657 8.657 8.574 0.083 RESID 66 (W): N 125.730 125.730 127.598 -1.868 RESID 66 (W): HA 4.404 4.404 4.251 0.153 RESID 66 (W): C 175.460 175.460 175.309 0.151 RESID 66 (W): CA 57.625 57.625 57.588 0.037 RESID 66 (W): CB 29.358 29.358 29.834 -0.476 RESID 66 (W): H 8.499 8.499 8.252 0.247 RESID 67 (K): N 127.396 127.396 127.289 0.107 RESID 67 (K): HA 4.018 4.018 4.109 -0.091 RESID 67 (K): C 175.180 175.180 174.831 0.349 RESID 67 (K): CA 54.514 54.514 53.987 0.527 RESID 67 (K): CB 36.231 36.231 34.553 1.678 RESID 67 (K): H 6.930 6.930 8.621 -1.691 RESID 68 (F): N 121.511 121.511 126.071 -4.560 RESID 68 (F): HA 4.108 4.108 4.001 0.107 RESID 68 (F): C 176.613 176.613 175.688 0.925 RESID 68 (F): CA 59.961 59.961 57.553 2.408 RESID 68 (F): CB 39.262 39.262 37.970 1.292 RESID 68 (F): H 8.430 8.430 8.502 -0.072 RESID 69 (K): N 124.210 124.210 123.274 0.936 RESID 69 (K): HA 3.995 3.995 4.125 -0.130 RESID 69 (K): C 175.651 175.651 175.939 -0.288 RESID 69 (K): CA 57.320 57.320 57.132 0.188 RESID 69 (K): CB 33.361 33.361 33.161 0.200 RESID 69 (K): H 8.738 8.738 7.995 0.743 N HA C CA CB H RESID 3 (V): 0.951 -0.120 1.223 -0.122 2.851 -0.176 RESID 4 (A): -3.392 -0.576 1.239 0.827 -0.937 0.211 RESID 5 (N): -4.617 -0.233 1.025 1.146 -2.018 -0.097 RESID 6 (D): 2.482 0.110 0.918 -1.157 0.873 -0.331 RESID 7 (E): 1.968 -0.303 0.167 0.695 0.399 -0.356 RESID 8 (N): 1.563 -0.582 -2.280 0.170 0.302 -0.094 RESID 9 (C): 3.254 -0.091 2.009 -1.212 2.856 -0.175 RESID 10 (G): 8.601 ----- -0.575 1.199 ----- 1.491 RESID 11 (I): 0.410 -0.217 -0.366 -0.015 0.414 0.603 RESID 12 (C): -0.159 -0.103 2.253 1.244 2.331 -0.038 RESID 13 (R): -0.148 -0.264 -0.083 0.374 -0.917 -0.052 RESID 14 (M): 2.772 0.237 0.435 -0.860 -0.104 0.942 RESID 15 (A): 1.790 -0.143 1.937 1.919 -0.264 -0.305 RESID 16 (F): -3.715 -0.181 -0.306 -0.968 -0.168 0.226 RESID 17 (N): -3.899 -0.191 0.061 -0.611 -1.541 -0.421 RESID 18 (G): -0.658 ----- 1.260 -0.096 ----- -0.821 RESID 19 (C): 0.562 -0.475 -0.564 2.726 0.289 0.122 RESID 20 (C): 3.855 -0.417 -1.244 0.586 1.151 -0.204 RESID 21 (P): ----- -0.339 ----- 0.645 0.461 ----- RESID 22 (D): -1.105 -0.161 0.679 0.646 1.888 -0.102 RESID 23 (C): 2.708 0.188 -0.160 1.755 4.784 -0.540 RESID 24 (K): -8.686 0.193 1.295 -0.872 2.355 -0.162 RESID 25 (V): 2.979 0.154 0.716 0.480 -0.346 0.017 RESID 26 (P): ----- -0.226 ----- 0.223 -0.380 ----- RESID 27 (G): -2.059 ----- 1.103 -0.203 ----- -0.077 RESID 28 (D): 2.249 -0.696 1.038 2.320 -0.633 -0.368 RESID 29 (D): -3.922 -0.467 0.565 1.022 0.704 -0.187 RESID 30 (C): 5.003 -0.442 -1.518 1.119 0.071 -0.432 RESID 31 (P): ----- 0.100 ----- 0.101 1.608 ----- RESID 32 (L): 4.514 -0.022 1.271 0.631 -0.732 0.566 RESID 33 (V): -1.824 0.070 -2.479 0.101 0.793 0.664 RESID 34 (W): -3.258 0.207 1.277 1.585 0.319 0.156 RESID 35 (G): 0.219 ----- 2.785 -0.083 ----- 0.245 RESID 36 (Q): 4.291 -0.320 0.359 0.315 -0.689 -0.178 RESID 37 (C): 2.337 -0.624 -0.381 2.676 0.038 -0.104 RESID 38 (S): -0.412 -0.269 -0.784 1.797 ----- -0.951 RESID 39 (H): 1.763 0.105 -1.279 4.313 1.884 0.245 RESID 40 (C): -1.587 0.087 -0.334 0.268 1.104 -0.514 RESID 41 (F): -0.865 0.532 1.249 0.516 2.610 -0.090 RESID 42 (H): -5.878 0.363 1.245 3.675 0.176 0.794 RESID 43 (M): 2.967 -0.069 0.244 -1.245 0.261 0.868 RESID 44 (H): -0.983 0.034 0.405 -0.006 3.439 1.713 RESID 45 (C): -1.306 -0.197 1.333 -0.576 2.478 -1.482 RESID 46 (I): -1.577 0.003 -1.057 -4.406 -0.497 -0.109 RESID 47 (L): 1.696 -0.310 0.773 -0.550 -0.811 -0.377 RESID 48 (K): -0.351 -0.343 0.782 0.304 0.872 -1.209 RESID 49 (W): -0.151 -0.271 0.118 0.163 0.405 0.147 RESID 50 (L): -0.020 0.022 2.913 2.249 -0.554 0.675 RESID 51 (H): -2.334 -0.197 -0.126 0.869 -0.971 -0.487 RESID 52 (A): -2.312 -0.189 0.074 -0.209 -0.304 -0.901 RESID 53 (Q): 0.156 -0.337 0.095 0.541 0.005 -0.710 RESID 54 (Q): 0.804 -0.399 0.659 0.092 -0.692 -0.599 RESID 55 (V): -0.531 -0.479 -0.417 0.959 1.753 0.198 RESID 56 (Q): -1.615 -0.075 -0.679 -0.841 0.125 -0.330 RESID 57 (Q): 0.623 0.002 0.103 -0.245 0.084 -0.070 RESID 58 (H): 0.378 0.804 -2.401 -3.215 3.552 0.448 RESID 59 (C): -0.861 0.368 1.580 -3.040 4.886 0.786 RESID 60 (P): ----- -0.498 ----- -0.085 -0.674 ----- RESID 61 (M): 1.795 -0.127 1.138 0.619 -0.459 1.633 RESID 62 (C): -1.660 0.334 0.202 0.629 2.759 0.068 RESID 63 (R): -2.792 -0.242 -0.777 1.095 -2.710 -0.323 RESID 64 (Q): -2.128 -0.052 0.232 0.137 1.285 0.064 RESID 65 (E): 1.267 -0.053 0.555 1.318 0.509 0.083 RESID 66 (W): -1.868 0.153 0.151 0.037 -0.476 0.247 RESID 67 (K): 0.107 -0.091 0.349 0.527 1.678 -1.691 RESID 68 (F): -4.560 0.107 0.925 2.408 1.292 -0.072 RESID 69 (K): 0.936 -0.130 -0.288 0.188 0.200 0.743 DATA CS_STAT_INFO N RMS: 2.834 ppm Count: 63 Average Difference: 0.099 +/- 2.855 ppm DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 72 Average Difference: 0.153 +/- 0.349 ppm DATA CS_STAT_INFO C RMS: 1.150 ppm Count: 63 Average Difference: -0.328 +/- 1.111 ppm DATA CS_STAT_INFO CA RMS: 1.433 ppm Count: 68 Average Difference: -0.396 +/- 1.387 ppm DATA CS_STAT_INFO CB RMS: 1.621 ppm Count: 63 Average Difference: -0.614 +/- 1.512 ppm DATA CS_STAT_INFO HN RMS: 0.636 ppm Count: 63 Average Difference: 0.019 +/- 0.641 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.417 4.417 4.765 -0.348 RESID 2 (S): CA 58.322 58.322 58.120 0.202 RESID 2 (S): CB 64.169 64.169 64.552 -0.383 RESID 3 (V): N 121.214 121.214 123.600 -2.386 RESID 3 (V): HA 4.046 4.046 4.266 -0.220 RESID 3 (V): C 175.879 175.879 175.676 0.203 RESID 3 (V): CA 62.138 62.138 62.489 -0.351 RESID 3 (V): CB 32.958 32.958 32.277 0.681 RESID 3 (V): H 8.170 8.170 8.743 -0.573 RESID 4 (A): N 127.312 127.312 129.488 -2.176 RESID 4 (A): HA 4.197 4.197 4.442 -0.245 RESID 4 (A): C 177.497 177.497 176.701 0.796 RESID 4 (A): CA 52.439 52.439 51.892 0.546 RESID 4 (A): CB 19.424 19.424 19.124 0.300 RESID 4 (A): H 8.294 8.294 8.662 -0.368 RESID 5 (N): N 117.674 117.674 118.062 -0.388 RESID 5 (N): HA 4.565 4.565 4.730 -0.165 RESID 5 (N): C 175.048 175.048 174.484 0.564 RESID 5 (N): CA 53.725 53.725 53.119 0.606 RESID 5 (N): CB 39.197 39.197 39.101 0.096 RESID 5 (N): H 8.252 8.252 7.908 0.344 RESID 6 (D): N 119.896 119.896 122.506 -2.610 RESID 6 (D): HA 4.520 4.520 4.757 -0.237 RESID 6 (D): C 176.269 176.269 175.804 0.465 RESID 6 (D): CA 54.497 54.497 53.794 0.703 RESID 6 (D): CB 41.104 41.104 41.812 -0.708 RESID 6 (D): H 8.215 8.215 8.722 -0.507 RESID 7 (E): N 119.101 119.101 116.991 2.110 RESID 7 (E): HA 4.243 4.243 3.950 0.293 RESID 7 (E): C 175.006 175.006 174.532 0.474 RESID 7 (E): CA 56.689 56.689 56.528 0.161 RESID 7 (E): CB 30.379 30.379 29.597 0.782 RESID 7 (E): H 8.065 8.065 8.152 -0.087 RESID 8 (N): N 116.852 116.852 115.913 0.939 RESID 8 (N): HA 4.158 4.158 4.537 -0.379 RESID 8 (N): C 172.706 172.706 175.085 -2.379 RESID 8 (N): CA 51.165 51.165 51.067 0.098 RESID 8 (N): CB 40.702 40.702 40.716 -0.014 RESID 8 (N): H 7.505 7.505 7.603 -0.098 RESID 9 (C): N 122.855 122.855 120.091 2.764 RESID 9 (C): HA 3.794 3.794 4.712 -0.918 RESID 9 (C): C 178.370 178.370 176.908 1.462 RESID 9 (C): CA 59.552 59.552 61.755 -2.203 RESID 9 (C): CB 31.526 31.526 28.952 2.574 RESID 9 (C): H 7.614 7.614 8.188 -0.574 RESID 10 (G): N 117.295 117.295 109.917 7.378 RESID 10 (G): C 174.111 174.111 174.482 -0.371 RESID 10 (G): CA 46.967 46.967 45.391 1.576 RESID 10 (G): H 9.235 9.235 8.321 0.914 RESID 11 (I): N 119.811 119.811 120.801 -0.990 RESID 11 (I): HA 3.809 3.809 3.935 -0.126 RESID 11 (I): C 176.121 176.121 176.635 -0.514 RESID 11 (I): CA 64.041 64.041 62.547 1.494 RESID 11 (I): CB 39.411 39.411 38.398 1.013 RESID 11 (I): H 8.285 8.285 7.222 1.063 RESID 12 (C): N 116.728 116.728 117.780 -1.052 RESID 12 (C): HA 4.576 4.576 4.592 -0.016 RESID 12 (C): C 175.975 175.975 174.028 1.947 RESID 12 (C): CA 59.225 59.225 57.502 1.723 RESID 12 (C): CB 32.246 32.246 28.542 3.704 RESID 12 (C): H 7.607 7.607 7.647 -0.040 RESID 13 (R): N 116.073 116.073 117.121 -1.048 RESID 13 (R): HA 3.742 3.742 4.126 -0.384 RESID 13 (R): C 174.979 174.979 174.592 0.387 RESID 13 (R): CA 57.636 57.636 56.463 1.173 RESID 13 (R): CB 26.326 26.326 27.381 -1.055 RESID 13 (R): H 7.987 7.987 7.980 0.007 RESID 14 (M): N 119.313 119.313 119.614 -0.301 RESID 14 (M): HA 4.547 4.547 4.767 -0.220 RESID 14 (M): C 176.143 176.143 175.442 0.701 RESID 14 (M): CA 54.208 54.208 53.241 0.967 RESID 14 (M): CB 33.951 33.951 35.825 -1.874 RESID 14 (M): H 8.624 8.624 7.902 0.722 RESID 15 (A): N 122.683 122.683 130.565 -7.882 RESID 15 (A): HA 4.272 4.272 4.228 0.044 RESID 15 (A): C 180.117 180.117 178.357 1.760 RESID 15 (A): CA 52.346 52.346 52.405 -0.059 RESID 15 (A): CB 19.487 19.487 19.104 0.383 RESID 15 (A): H 7.965 7.965 8.573 -0.608 RESID 16 (F): N 119.313 119.313 120.718 -1.405 RESID 16 (F): HA 4.041 4.041 4.165 -0.124 RESID 16 (F): C 176.423 176.423 176.727 -0.304 RESID 16 (F): CA 59.130 59.130 58.493 0.637 RESID 16 (F): CB 38.390 38.390 38.487 -0.097 RESID 16 (F): H 8.095 8.095 8.347 -0.252 RESID 17 (N): N 112.313 112.313 116.444 -4.131 RESID 17 (N): HA 4.636 4.636 4.875 -0.239 RESID 17 (N): C 175.337 175.337 175.019 0.318 RESID 17 (N): CA 52.961 52.961 53.310 -0.349 RESID 17 (N): CB 37.174 37.174 38.638 -1.464 RESID 17 (N): H 7.823 7.823 8.176 -0.353 RESID 18 (G): N 107.742 107.742 108.376 -0.634 RESID 18 (G): C 173.759 173.759 172.862 0.897 RESID 18 (G): CA 44.464 44.464 44.885 -0.421 RESID 18 (G): H 7.579 7.579 8.269 -0.690 RESID 19 (C): N 117.050 117.050 117.055 -0.005 RESID 19 (C): HA 4.571 4.571 5.042 -0.471 RESID 19 (C): C 174.039 174.039 174.169 -0.130 RESID 19 (C): CA 58.433 58.433 55.964 2.469 RESID 19 (C): CB 30.681 30.681 31.559 -0.878 RESID 19 (C): H 8.198 8.198 8.107 0.091 RESID 20 (C): N 123.923 123.923 121.424 2.499 RESID 20 (C): HA 4.011 4.011 4.555 -0.544 RESID 20 (C): C 173.736 173.736 174.323 -0.587 RESID 20 (C): CA 57.999 57.999 57.867 0.132 RESID 20 (C): CB 28.205 28.205 27.951 0.254 RESID 20 (C): H 8.466 8.466 8.901 -0.435 RESID 21 (P): HA 4.029 4.029 4.348 -0.319 RESID 21 (P): CA 65.426 65.426 64.908 0.518 RESID 21 (P): CB 32.801 32.801 31.942 0.859 RESID 22 (D): N 117.053 117.053 118.014 -0.961 RESID 22 (D): HA 4.505 4.505 4.654 -0.149 RESID 22 (D): C 176.501 176.501 175.161 1.340 RESID 22 (D): CA 55.017 55.017 54.213 0.804 RESID 22 (D): CB 42.522 42.522 40.068 2.454 RESID 22 (D): H 8.395 8.395 8.586 -0.191 RESID 23 (C): N 123.353 123.353 118.452 4.901 RESID 23 (C): HA 4.293 4.293 4.539 -0.246 RESID 23 (C): C 175.214 175.214 173.209 2.005 RESID 23 (C): CA 61.633 61.633 57.940 3.693 RESID 23 (C): CB 31.542 31.542 30.674 0.868 RESID 23 (C): H 7.246 7.246 7.093 0.153 RESID 24 (K): N 117.539 117.539 124.680 -7.141 RESID 24 (K): HA 4.230 4.230 4.434 -0.204 RESID 24 (K): C 177.106 177.106 175.688 1.418 RESID 24 (K): CA 56.921 56.921 55.781 1.140 RESID 24 (K): CB 34.615 34.615 33.239 1.376 RESID 24 (K): H 8.173 8.173 8.272 -0.099 RESID 25 (V): N 120.661 120.661 126.582 -5.921 RESID 25 (V): HA 4.429 4.429 4.371 0.058 RESID 25 (V): C 174.027 174.027 174.856 -0.829 RESID 25 (V): CA 59.934 59.934 60.099 -0.165 RESID 25 (V): CB 33.507 33.507 32.414 1.093 RESID 25 (V): H 7.787 7.787 8.607 -0.820 RESID 26 (P): HA 4.336 4.336 4.432 -0.096 RESID 26 (P): CA 63.279 63.279 63.909 -0.630 RESID 26 (P): CB 32.077 32.077 32.266 -0.189 RESID 27 (G): N 109.926 109.926 107.590 2.336 RESID 27 (G): C 175.169 175.169 174.873 0.296 RESID 27 (G): CA 45.042 45.042 45.049 -0.007 RESID 27 (G): H 8.569 8.569 8.087 0.482 RESID 28 (D): N 122.592 122.592 120.838 1.754 RESID 28 (D): HA 4.231 4.231 4.440 -0.209 RESID 28 (D): C 176.602 176.602 176.059 0.543 RESID 28 (D): CA 56.402 56.402 54.719 1.683 RESID 28 (D): CB 40.912 40.912 40.868 0.044 RESID 28 (D): H 8.214 8.214 8.186 0.028 RESID 29 (D): N 117.500 117.500 116.543 0.957 RESID 29 (D): HA 4.447 4.447 4.316 0.131 RESID 29 (D): C 175.505 175.505 174.774 0.731 RESID 29 (D): CA 55.266 55.266 54.480 0.785 RESID 29 (D): CB 41.225 41.225 39.504 1.721 RESID 29 (D): H 8.271 8.271 8.206 0.065 RESID 30 (C): N 124.470 124.470 114.867 9.603 RESID 30 (C): HA 4.390 4.390 4.405 -0.015 RESID 30 (C): C 171.755 171.755 173.748 -1.993 RESID 30 (C): CA 57.676 57.676 56.527 1.149 RESID 30 (C): CB 29.154 29.154 27.808 1.346 RESID 30 (C): H 7.912 7.912 8.230 -0.318 RESID 31 (P): HA 4.687 4.687 4.454 0.233 RESID 31 (P): CA 62.875 62.875 62.643 0.232 RESID 31 (P): CB 33.984 33.984 32.329 1.655 RESID 32 (L): N 120.023 120.023 116.408 3.615 RESID 32 (L): HA 4.716 4.716 4.403 0.313 RESID 32 (L): C 176.300 176.300 175.946 0.354 RESID 32 (L): CA 53.921 53.921 53.345 0.576 RESID 32 (L): CB 43.336 43.336 42.838 0.498 RESID 32 (L): H 8.580 8.580 7.805 0.775 RESID 33 (V): N 116.217 116.217 116.272 -0.055 RESID 33 (V): HA 4.663 4.663 4.263 0.400 RESID 33 (V): C 171.374 171.374 173.963 -2.589 RESID 33 (V): CA 60.449 60.449 61.329 -0.880 RESID 33 (V): CB 36.448 36.448 35.016 1.432 RESID 33 (V): H 8.594 8.594 8.053 0.541 RESID 34 (W): N 122.711 122.711 124.413 -1.702 RESID 34 (W): HA 5.339 5.339 4.828 0.511 RESID 34 (W): C 176.770 176.770 175.595 1.175 RESID 34 (W): CA 57.267 57.267 55.664 1.603 RESID 34 (W): CB 33.780 33.780 32.872 0.908 RESID 34 (W): H 8.756 8.756 8.636 0.120 RESID 35 (G): N 107.569 107.569 106.754 0.815 RESID 35 (G): C 177.397 177.397 173.618 3.779 RESID 35 (G): CA 44.070 44.070 43.953 0.117 RESID 35 (G): H 8.857 8.857 8.502 0.355 RESID 36 (Q): N 122.723 122.723 118.092 4.631 RESID 36 (Q): HA 3.746 3.746 4.048 -0.302 RESID 36 (Q): C 176.445 176.445 176.170 0.275 RESID 36 (Q): CA 58.429 58.429 58.093 0.336 RESID 36 (Q): CB 27.631 27.631 28.802 -1.171 RESID 36 (Q): H 8.338 8.338 8.687 -0.349 RESID 37 (C): N 115.763 115.763 113.949 1.814 RESID 37 (C): HA 4.284 4.284 4.903 -0.619 RESID 37 (C): C 175.281 175.281 175.443 -0.162 RESID 37 (C): CA 58.395 58.395 55.891 2.505 RESID 37 (C): CB 31.143 31.143 31.070 0.073 RESID 37 (C): H 7.622 7.622 7.679 -0.057 RESID 38 (S): N 114.540 114.540 115.146 -0.606 RESID 38 (S): HA 4.004 4.004 4.248 -0.244 RESID 38 (S): C 173.389 173.389 174.624 -1.235 RESID 38 (S): CA 62.285 62.285 60.622 1.663 RESID 38 (S): H 7.716 7.716 8.463 -0.747 RESID 39 (H): N 121.947 121.947 119.802 2.145 RESID 39 (H): HA 4.444 4.444 4.038 0.406 RESID 39 (H): C 172.326 172.326 173.057 -0.731 RESID 39 (H): CA 61.320 61.320 56.987 4.333 RESID 39 (H): CB 31.523 31.523 29.994 1.529 RESID 39 (H): H 7.829 7.829 7.408 0.421 RESID 40 (C): N 121.859 121.859 125.350 -3.491 RESID 40 (C): HA 4.609 4.609 4.327 0.282 RESID 40 (C): C 171.900 171.900 171.709 0.191 RESID 40 (C): CA 55.791 55.791 57.119 -1.328 RESID 40 (C): CB 28.964 28.964 28.007 0.957 RESID 40 (C): H 8.049 8.049 8.196 -0.147 RESID 41 (F): N 120.690 120.690 123.987 -3.297 RESID 41 (F): HA 5.177 5.177 4.637 0.540 RESID 41 (F): C 176.613 176.613 175.095 1.518 RESID 41 (F): CA 56.033 56.033 54.049 1.984 RESID 41 (F): CB 45.760 45.760 42.538 3.222 RESID 41 (F): H 8.368 8.368 8.241 0.127 RESID 42 (H): N 117.057 117.057 120.251 -3.194 RESID 42 (H): HA 4.669 4.669 4.349 0.320 RESID 42 (H): C 177.464 177.464 176.041 1.423 RESID 42 (H): CA 60.425 60.425 57.995 2.430 RESID 42 (H): CB 29.740 29.740 29.466 0.274 RESID 42 (H): H 8.384 8.384 8.485 -0.101 RESID 43 (M): N 128.543 128.543 125.999 2.544 RESID 43 (M): HA 3.965 3.965 3.991 -0.026 RESID 43 (M): C 177.845 177.845 177.290 0.555 RESID 43 (M): CA 59.209 59.209 60.554 -1.345 RESID 43 (M): CB 33.009 33.009 32.665 0.344 RESID 43 (M): H 9.439 9.439 7.925 1.514 RESID 44 (H): N 116.500 116.500 117.663 -1.163 RESID 44 (H): HA 4.256 4.256 4.271 -0.015 RESID 44 (H): C 178.405 178.405 177.863 0.542 RESID 44 (H): CA 58.793 58.793 59.392 -0.599 RESID 44 (H): CB 32.747 32.747 29.081 3.666 RESID 44 (H): H 9.747 9.747 8.131 1.616 RESID 45 (C): N 115.950 115.950 118.002 -2.052 RESID 45 (C): HA 4.000 4.000 4.114 -0.114 RESID 45 (C): C 177.957 177.957 177.195 0.762 RESID 45 (C): CA 62.923 62.923 62.993 -0.070 RESID 45 (C): CB 29.102 29.102 26.668 2.434 RESID 45 (C): H 6.845 6.845 8.114 -1.269 RESID 46 (I): N 119.362 119.362 120.922 -1.560 RESID 46 (I): HA 3.665 3.665 3.770 -0.105 RESID 46 (I): C 176.613 176.613 177.754 -1.141 RESID 46 (I): CA 60.242 60.242 64.538 -4.296 RESID 46 (I): CB 37.319 37.319 37.905 -0.586 RESID 46 (I): H 7.816 7.816 7.911 -0.095 RESID 47 (L): N 122.180 122.180 120.917 1.263 RESID 47 (L): HA 3.873 3.873 4.159 -0.286 RESID 47 (L): C 179.726 179.726 178.988 0.738 RESID 47 (L): CA 58.633 58.633 59.220 -0.587 RESID 47 (L): CB 41.123 41.123 41.933 -0.810 RESID 47 (L): H 8.266 8.266 8.587 -0.321 RESID 48 (K): N 118.251 118.251 118.625 -0.374 RESID 48 (K): HA 3.864 3.864 4.187 -0.323 RESID 48 (K): C 179.423 179.423 178.796 0.627 RESID 48 (K): CA 59.987 59.987 59.548 0.438 RESID 48 (K): CB 32.765 32.765 31.987 0.778 RESID 48 (K): H 7.147 7.147 8.472 -1.325 RESID 49 (W): N 120.745 120.745 121.286 -0.541 RESID 49 (W): HA 4.080 4.080 4.289 -0.209 RESID 49 (W): C 178.147 178.147 177.954 0.193 RESID 49 (W): CA 60.545 60.545 60.938 -0.393 RESID 49 (W): CB 29.415 29.415 29.255 0.160 RESID 49 (W): H 7.709 7.709 8.123 -0.414 RESID 50 (L): N 117.236 117.236 117.455 -0.219 RESID 50 (L): HA 3.605 3.605 3.569 0.036 RESID 50 (L): C 179.658 179.658 177.023 2.635 RESID 50 (L): CA 57.330 57.330 55.112 2.218 RESID 50 (L): CB 41.416 41.416 42.089 -0.673 RESID 50 (L): H 8.512 8.512 7.971 0.541 RESID 51 (H): N 115.650 115.650 118.306 -2.656 RESID 51 (H): HA 4.274 4.274 4.519 -0.245 RESID 51 (H): C 175.942 175.942 176.248 -0.306 RESID 51 (H): CA 57.320 57.320 56.164 1.156 RESID 51 (H): CB 29.487 29.487 30.041 -0.554 RESID 51 (H): H 7.713 7.713 8.334 -0.621 RESID 52 (A): N 119.779 119.779 122.114 -2.335 RESID 52 (A): HA 4.023 4.023 4.167 -0.144 RESID 52 (A): C 177.834 177.834 177.489 0.345 RESID 52 (A): CA 52.865 52.865 53.933 -1.068 RESID 52 (A): CB 18.951 18.951 19.407 -0.456 RESID 52 (A): H 7.191 7.191 7.925 -0.734 RESID 53 (Q): N 117.047 117.047 117.137 -0.090 RESID 53 (Q): HA 3.933 3.933 4.562 -0.629 RESID 53 (Q): C 175.998 175.998 175.322 0.676 RESID 53 (Q): CA 55.482 55.482 54.963 0.519 RESID 53 (Q): CB 28.887 28.887 30.820 -1.933 RESID 53 (Q): H 7.317 7.317 8.089 -0.772 RESID 54 (Q): N 118.463 118.463 120.188 -1.725 RESID 54 (Q): HA 3.989 3.989 4.248 -0.259 RESID 54 (Q): C 176.300 176.300 175.869 0.431 RESID 54 (Q): CA 57.314 57.314 55.801 1.513 RESID 54 (Q): CB 28.823 28.823 28.561 0.262 RESID 54 (Q): H 7.949 7.949 8.590 -0.641 RESID 55 (V): N 116.755 116.755 115.538 1.217 RESID 55 (V): HA 3.884 3.884 3.872 0.012 RESID 55 (V): C 175.774 175.774 175.647 0.127 RESID 55 (V): CA 63.210 63.210 61.893 1.317 RESID 55 (V): CB 32.870 32.870 32.010 0.860 RESID 55 (V): H 7.801 7.801 7.357 0.444 RESID 56 (Q): N 120.192 120.192 120.178 0.014 RESID 56 (Q): HA 4.117 4.117 4.245 -0.128 RESID 56 (Q): C 175.236 175.236 176.822 -1.586 RESID 56 (Q): CA 55.697 55.697 56.709 -1.012 RESID 56 (Q): CB 29.319 29.319 27.752 1.567 RESID 56 (Q): H 8.018 8.018 8.464 -0.446 RESID 57 (Q): N 121.276 121.276 120.540 0.736 RESID 57 (Q): HA 4.204 4.204 3.996 0.208 RESID 57 (Q): C 175.819 175.819 175.977 -0.158 RESID 57 (Q): CA 55.617 55.617 56.644 -1.027 RESID 57 (Q): CB 29.094 29.094 28.557 0.537 RESID 57 (Q): H 8.471 8.471 8.742 -0.271 RESID 58 (H): N 120.001 120.001 118.640 1.361 RESID 58 (H): HA 5.174 5.174 4.628 0.546 RESID 58 (H): C 173.636 173.636 176.458 -2.822 RESID 58 (H): CA 54.353 54.353 57.435 -3.082 RESID 58 (H): CB 33.057 33.057 29.138 3.919 RESID 58 (H): H 8.366 8.366 7.995 0.371 RESID 59 (C): N 121.924 121.924 122.290 -0.366 RESID 59 (C): HA 4.442 4.442 4.173 0.269 RESID 59 (C): C 176.334 176.334 174.879 1.455 RESID 59 (C): CA 56.772 56.772 61.547 -4.775 RESID 59 (C): CB 32.642 32.642 29.098 3.544 RESID 59 (C): H 9.035 9.035 8.889 0.146 RESID 60 (P): HA 3.813 3.813 4.474 -0.661 RESID 60 (P): CA 64.661 64.661 64.832 -0.170 RESID 60 (P): CB 30.659 30.659 31.364 -0.705 RESID 61 (M): N 117.676 117.676 113.592 4.084 RESID 61 (M): HA 4.317 4.317 4.439 -0.122 RESID 61 (M): C 177.117 177.117 176.942 0.175 RESID 61 (M): CA 56.408 56.408 56.281 0.127 RESID 61 (M): CB 32.551 32.551 32.160 0.391 RESID 61 (M): H 9.135 9.135 7.480 1.655 RESID 62 (C): N 117.214 117.214 121.222 -4.008 RESID 62 (C): HA 4.874 4.874 4.207 0.667 RESID 62 (C): C 175.740 175.740 175.885 -0.145 RESID 62 (C): CA 58.273 58.273 61.155 -2.882 RESID 62 (C): CB 32.776 32.776 27.095 5.681 RESID 62 (C): H 8.011 8.011 7.850 0.161 RESID 63 (R): N 116.555 116.555 114.671 1.884 RESID 63 (R): HA 3.925 3.925 4.020 -0.095 RESID 63 (R): C 175.326 175.326 174.592 0.734 RESID 63 (R): CA 58.073 58.073 57.725 0.348 RESID 63 (R): CB 27.136 27.136 28.106 -0.970 RESID 63 (R): H 8.086 8.086 8.301 -0.215 RESID 64 (Q): N 118.932 118.932 117.302 1.630 RESID 64 (Q): HA 4.259 4.259 4.654 -0.395 RESID 64 (Q): C 176.054 176.054 175.197 0.857 RESID 64 (Q): CA 56.316 56.316 54.198 2.118 RESID 64 (Q): CB 30.083 30.083 31.570 -1.487 RESID 64 (Q): H 8.003 8.003 7.860 0.143 RESID 65 (E): N 122.038 122.038 122.045 -0.007 RESID 65 (E): HA 4.003 4.003 4.175 -0.172 RESID 65 (E): C 176.781 176.781 176.350 0.431 RESID 65 (E): CA 57.682 57.682 55.912 1.770 RESID 65 (E): CB 29.900 29.900 28.858 1.042 RESID 65 (E): H 8.657 8.657 8.740 -0.083 RESID 66 (W): N 125.730 125.730 128.119 -2.389 RESID 66 (W): HA 4.404 4.404 4.283 0.121 RESID 66 (W): C 175.460 175.460 175.029 0.431 RESID 66 (W): CA 57.625 57.625 57.944 -0.319 RESID 66 (W): CB 29.358 29.358 29.792 -0.434 RESID 66 (W): H 8.499 8.499 8.119 0.380 RESID 67 (K): N 127.396 127.396 127.315 0.081 RESID 67 (K): HA 4.018 4.018 4.082 -0.064 RESID 67 (K): C 175.180 175.180 175.181 -0.001 RESID 67 (K): CA 54.514 54.514 53.644 0.870 RESID 67 (K): CB 36.231 36.231 34.164 2.067 RESID 67 (K): H 6.930 6.930 8.511 -1.581 RESID 68 (F): N 121.511 121.511 127.043 -5.532 RESID 68 (F): HA 4.108 4.108 3.914 0.194 RESID 68 (F): C 176.613 176.613 175.422 1.191 RESID 68 (F): CA 59.961 59.961 57.804 2.157 RESID 68 (F): CB 39.262 39.262 37.569 1.693 RESID 68 (F): H 8.430 8.430 8.533 -0.103 RESID 69 (K): N 124.210 124.210 122.484 1.726 RESID 69 (K): HA 3.995 3.995 4.082 -0.087 RESID 69 (K): C 175.651 175.651 175.885 -0.234 RESID 69 (K): CA 57.320 57.320 56.841 0.479 RESID 69 (K): CB 33.361 33.361 33.795 -0.434 RESID 69 (K): H 8.738 8.738 8.006 0.732 N HA C CA CB H RESID 3 (V): -2.386 -0.220 0.203 -0.351 0.681 -0.573 RESID 4 (A): -2.176 -0.245 0.796 0.546 0.300 -0.368 RESID 5 (N): -0.388 -0.165 0.564 0.606 0.096 0.344 RESID 6 (D): -2.610 -0.237 0.465 0.703 -0.708 -0.507 RESID 7 (E): 2.110 0.293 0.474 0.161 0.782 -0.087 RESID 8 (N): 0.939 -0.379 -2.379 0.098 -0.014 -0.098 RESID 9 (C): 2.764 -0.918 1.462 -2.203 2.574 -0.574 RESID 10 (G): 7.378 ----- -0.371 1.576 ----- 0.914 RESID 11 (I): -0.990 -0.126 -0.514 1.494 1.013 1.063 RESID 12 (C): -1.052 -0.016 1.947 1.723 3.704 -0.040 RESID 13 (R): -1.048 -0.384 0.387 1.173 -1.055 0.007 RESID 14 (M): -0.301 -0.220 0.701 0.967 -1.874 0.722 RESID 15 (A): -7.882 0.044 1.760 -0.059 0.383 -0.608 RESID 16 (F): -1.405 -0.124 -0.304 0.637 -0.097 -0.252 RESID 17 (N): -4.131 -0.239 0.318 -0.349 -1.464 -0.353 RESID 18 (G): -0.634 ----- 0.897 -0.421 ----- -0.690 RESID 19 (C): -0.005 -0.471 -0.130 2.469 -0.878 0.091 RESID 20 (C): 2.499 -0.544 -0.587 0.132 0.254 -0.435 RESID 21 (P): ----- -0.319 ----- 0.518 0.859 ----- RESID 22 (D): -0.961 -0.149 1.340 0.804 2.454 -0.191 RESID 23 (C): 4.901 -0.246 2.005 3.693 0.868 0.153 RESID 24 (K): -7.141 -0.204 1.418 1.140 1.376 -0.099 RESID 25 (V): -5.921 0.058 -0.829 -0.165 1.093 -0.820 RESID 26 (P): ----- -0.096 ----- -0.630 -0.189 ----- RESID 27 (G): 2.336 ----- 0.296 -0.007 ----- 0.482 RESID 28 (D): 1.754 -0.209 0.543 1.683 0.044 0.028 RESID 29 (D): 0.957 0.131 0.731 0.785 1.721 0.065 RESID 30 (C): 9.603 -0.015 -1.993 1.149 1.346 -0.318 RESID 31 (P): ----- 0.233 ----- 0.232 1.655 ----- RESID 32 (L): 3.615 0.313 0.354 0.576 0.498 0.775 RESID 33 (V): -0.055 0.400 -2.589 -0.880 1.432 0.541 RESID 34 (W): -1.702 0.511 1.175 1.603 0.908 0.120 RESID 35 (G): 0.815 ----- 3.779 0.117 ----- 0.355 RESID 36 (Q): 4.631 -0.302 0.275 0.336 -1.171 -0.349 RESID 37 (C): 1.814 -0.619 -0.162 2.505 0.073 -0.057 RESID 38 (S): -0.606 -0.244 -1.235 1.663 ----- -0.747 RESID 39 (H): 2.145 0.406 -0.731 4.333 1.529 0.421 RESID 40 (C): -3.491 0.282 0.191 -1.328 0.957 -0.147 RESID 41 (F): -3.297 0.540 1.518 1.984 3.222 0.127 RESID 42 (H): -3.194 0.320 1.423 2.430 0.274 -0.101 RESID 43 (M): 2.544 -0.026 0.555 -1.345 0.344 1.514 RESID 44 (H): -1.163 -0.015 0.542 -0.599 3.666 1.616 RESID 45 (C): -2.052 -0.114 0.762 -0.070 2.434 -1.269 RESID 46 (I): -1.560 -0.105 -1.141 -4.296 -0.586 -0.095 RESID 47 (L): 1.263 -0.286 0.738 -0.587 -0.810 -0.321 RESID 48 (K): -0.374 -0.323 0.627 0.438 0.778 -1.325 RESID 49 (W): -0.541 -0.209 0.193 -0.393 0.160 -0.414 RESID 50 (L): -0.219 0.036 2.635 2.218 -0.673 0.541 RESID 51 (H): -2.656 -0.245 -0.306 1.156 -0.554 -0.621 RESID 52 (A): -2.335 -0.144 0.345 -1.068 -0.456 -0.734 RESID 53 (Q): -0.090 -0.629 0.676 0.519 -1.933 -0.772 RESID 54 (Q): -1.725 -0.259 0.431 1.513 0.262 -0.641 RESID 55 (V): 1.217 0.012 0.127 1.317 0.860 0.444 RESID 56 (Q): 0.014 -0.128 -1.586 -1.012 1.567 -0.446 RESID 57 (Q): 0.736 0.208 -0.158 -1.027 0.537 -0.271 RESID 58 (H): 1.361 0.546 -2.822 -3.082 3.919 0.371 RESID 59 (C): -0.366 0.269 1.455 -4.775 3.544 0.146 RESID 60 (P): ----- -0.661 ----- -0.170 -0.705 ----- RESID 61 (M): 4.084 -0.122 0.175 0.127 0.391 1.655 RESID 62 (C): -4.008 0.667 -0.145 -2.882 5.681 0.161 RESID 63 (R): 1.884 -0.095 0.734 0.348 -0.970 -0.215 RESID 64 (Q): 1.630 -0.395 0.857 2.118 -1.487 0.143 RESID 65 (E): -0.007 -0.172 0.431 1.770 1.042 -0.083 RESID 66 (W): -2.389 0.121 0.431 -0.319 -0.434 0.380 RESID 67 (K): 0.081 -0.064 -0.001 0.870 2.067 -1.581 RESID 68 (F): -5.532 0.194 1.191 2.157 1.693 -0.103 RESID 69 (K): 1.726 -0.087 -0.234 0.479 -0.434 0.732 DATA CS_STAT_INFO N RMS: 3.041 ppm Count: 63 Average Difference: 0.184 +/- 3.059 ppm DATA CS_STAT_INFO HA RMS: 0.395 ppm Count: 72 Average Difference: 0.127 +/- 0.377 ppm DATA CS_STAT_INFO C RMS: 1.182 ppm Count: 63 Average Difference: -0.313 +/- 1.149 ppm DATA CS_STAT_INFO CA RMS: 1.611 ppm Count: 68 Average Difference: -0.368 +/- 1.580 ppm DATA CS_STAT_INFO CB RMS: 1.639 ppm Count: 63 Average Difference: -0.669 +/- 1.508 ppm DATA CS_STAT_INFO HN RMS: 0.634 ppm Count: 63 Average Difference: 0.038 +/- 0.638 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.417 4.417 4.326 0.091 RESID 2 (S): CA 58.322 58.322 57.924 0.398 RESID 2 (S): CB 64.169 64.169 63.358 0.811 RESID 3 (V): N 121.214 121.214 121.819 -0.605 RESID 3 (V): HA 4.046 4.046 4.000 0.046 RESID 3 (V): C 175.879 175.879 175.638 0.241 RESID 3 (V): CA 62.138 62.138 63.177 -1.039 RESID 3 (V): CB 32.958 32.958 31.432 1.526 RESID 3 (V): H 8.170 8.170 7.872 0.298 RESID 4 (A): N 127.312 127.312 130.945 -3.633 RESID 4 (A): HA 4.197 4.197 4.466 -0.269 RESID 4 (A): C 177.497 177.497 175.788 1.709 RESID 4 (A): CA 52.439 52.439 51.906 0.533 RESID 4 (A): CB 19.424 19.424 20.394 -0.970 RESID 4 (A): H 8.294 8.294 8.336 -0.042 RESID 5 (N): N 117.674 117.674 121.521 -3.847 RESID 5 (N): HA 4.565 4.565 4.906 -0.341 RESID 5 (N): C 175.048 175.048 174.502 0.546 RESID 5 (N): CA 53.725 53.725 53.776 -0.051 RESID 5 (N): CB 39.197 39.197 40.347 -1.151 RESID 5 (N): H 8.252 8.252 8.323 -0.071 RESID 6 (D): N 119.896 119.896 121.402 -1.506 RESID 6 (D): HA 4.520 4.520 4.707 -0.187 RESID 6 (D): C 176.269 176.269 176.115 0.154 RESID 6 (D): CA 54.497 54.497 54.059 0.438 RESID 6 (D): CB 41.104 41.104 41.425 -0.321 RESID 6 (D): H 8.215 8.215 8.496 -0.281 RESID 7 (E): N 119.101 119.101 118.720 0.381 RESID 7 (E): HA 4.243 4.243 4.068 0.175 RESID 7 (E): C 175.006 175.006 174.754 0.252 RESID 7 (E): CA 56.689 56.689 57.155 -0.466 RESID 7 (E): CB 30.379 30.379 29.735 0.644 RESID 7 (E): H 8.065 8.065 8.453 -0.388 RESID 8 (N): N 116.852 116.852 115.096 1.756 RESID 8 (N): HA 4.158 4.158 4.598 -0.440 RESID 8 (N): C 172.706 172.706 175.161 -2.455 RESID 8 (N): CA 51.165 51.165 51.156 0.009 RESID 8 (N): CB 40.702 40.702 39.049 1.653 RESID 8 (N): H 7.505 7.505 7.468 0.037 RESID 9 (C): N 122.855 122.855 120.658 2.197 RESID 9 (C): HA 3.794 3.794 3.483 0.311 RESID 9 (C): C 178.370 178.370 175.846 2.524 RESID 9 (C): CA 59.552 59.552 61.314 -1.762 RESID 9 (C): CB 31.526 31.526 28.415 3.111 RESID 9 (C): H 7.614 7.614 8.356 -0.742 RESID 10 (G): N 117.295 117.295 110.201 7.094 RESID 10 (G): C 174.111 174.111 174.504 -0.393 RESID 10 (G): CA 46.967 46.967 45.616 1.351 RESID 10 (G): H 9.235 9.235 7.743 1.492 RESID 11 (I): N 119.811 119.811 119.210 0.601 RESID 11 (I): HA 3.809 3.809 4.129 -0.320 RESID 11 (I): C 176.121 176.121 176.400 -0.279 RESID 11 (I): CA 64.041 64.041 63.712 0.329 RESID 11 (I): CB 39.411 39.411 39.331 0.080 RESID 11 (I): H 8.285 8.285 7.442 0.843 RESID 12 (C): N 116.728 116.728 117.397 -0.669 RESID 12 (C): HA 4.576 4.576 4.718 -0.142 RESID 12 (C): C 175.975 175.975 173.574 2.401 RESID 12 (C): CA 59.225 59.225 57.532 1.692 RESID 12 (C): CB 32.246 32.246 29.773 2.473 RESID 12 (C): H 7.607 7.607 7.571 0.036 RESID 13 (R): N 116.073 116.073 116.324 -0.251 RESID 13 (R): HA 3.742 3.742 4.092 -0.350 RESID 13 (R): C 174.979 174.979 174.687 0.292 RESID 13 (R): CA 57.636 57.636 56.618 1.018 RESID 13 (R): CB 26.326 26.326 27.351 -1.024 RESID 13 (R): H 7.987 7.987 8.109 -0.122 RESID 14 (M): N 119.313 119.313 118.671 0.642 RESID 14 (M): HA 4.547 4.547 4.398 0.149 RESID 14 (M): C 176.143 176.143 176.001 0.142 RESID 14 (M): CA 54.208 54.208 54.002 0.206 RESID 14 (M): CB 33.951 33.951 33.474 0.477 RESID 14 (M): H 8.624 8.624 7.735 0.889 RESID 15 (A): N 122.683 122.683 128.258 -5.575 RESID 15 (A): HA 4.272 4.272 4.336 -0.064 RESID 15 (A): C 180.117 180.117 178.947 1.170 RESID 15 (A): CA 52.346 52.346 51.507 0.839 RESID 15 (A): CB 19.487 19.487 19.351 0.136 RESID 15 (A): H 7.965 7.965 8.370 -0.405 RESID 16 (F): N 119.313 119.313 124.314 -5.001 RESID 16 (F): HA 4.041 4.041 4.271 -0.230 RESID 16 (F): C 176.423 176.423 177.029 -0.606 RESID 16 (F): CA 59.130 59.130 59.450 -0.320 RESID 16 (F): CB 38.390 38.390 38.207 0.183 RESID 16 (F): H 8.095 8.095 7.966 0.129 RESID 17 (N): N 112.313 112.313 116.633 -4.320 RESID 17 (N): HA 4.636 4.636 4.573 0.063 RESID 17 (N): C 175.337 175.337 175.766 -0.429 RESID 17 (N): CA 52.961 52.961 54.618 -1.657 RESID 17 (N): CB 37.174 37.174 39.120 -1.946 RESID 17 (N): H 7.823 7.823 8.512 -0.689 RESID 18 (G): N 107.742 107.742 107.188 0.554 RESID 18 (G): C 173.759 173.759 172.655 1.104 RESID 18 (G): CA 44.464 44.464 44.564 -0.100 RESID 18 (G): H 7.579 7.579 8.174 -0.595 RESID 19 (C): N 117.050 117.050 117.469 -0.419 RESID 19 (C): HA 4.571 4.571 4.806 -0.235 RESID 19 (C): C 174.039 174.039 174.424 -0.385 RESID 19 (C): CA 58.433 58.433 57.712 0.721 RESID 19 (C): CB 30.681 30.681 31.418 -0.737 RESID 19 (C): H 8.198 8.198 8.172 0.026 RESID 20 (C): N 123.923 123.923 122.058 1.865 RESID 20 (C): HA 4.011 4.011 3.835 0.176 RESID 20 (C): C 173.736 173.736 174.219 -0.483 RESID 20 (C): CA 57.999 57.999 61.161 -3.163 RESID 20 (C): CB 28.205 28.205 27.084 1.121 RESID 20 (C): H 8.466 8.466 8.702 -0.236 RESID 21 (P): HA 4.029 4.029 4.234 -0.205 RESID 21 (P): CA 65.426 65.426 64.399 1.027 RESID 21 (P): CB 32.801 32.801 32.303 0.498 RESID 22 (D): N 117.053 117.053 119.135 -2.082 RESID 22 (D): HA 4.505 4.505 4.363 0.142 RESID 22 (D): C 176.501 176.501 176.499 0.002 RESID 22 (D): CA 55.017 55.017 56.364 -1.347 RESID 22 (D): CB 42.522 42.522 40.518 2.004 RESID 22 (D): H 8.395 8.395 8.536 -0.141 RESID 23 (C): N 123.353 123.353 118.528 4.825 RESID 23 (C): HA 4.293 4.293 4.240 0.053 RESID 23 (C): C 175.214 175.214 174.724 0.490 RESID 23 (C): CA 61.633 61.633 60.850 0.783 RESID 23 (C): CB 31.542 31.542 26.108 5.434 RESID 23 (C): H 7.246 7.246 8.175 -0.929 RESID 24 (K): N 117.539 117.539 124.620 -7.081 RESID 24 (K): HA 4.230 4.230 4.339 -0.109 RESID 24 (K): C 177.106 177.106 175.352 1.754 RESID 24 (K): CA 56.921 56.921 55.503 1.418 RESID 24 (K): CB 34.615 34.615 32.096 2.519 RESID 24 (K): H 8.173 8.173 8.262 -0.089 RESID 25 (V): N 120.661 120.661 122.225 -1.564 RESID 25 (V): HA 4.429 4.429 4.399 0.030 RESID 25 (V): C 174.027 174.027 175.243 -1.216 RESID 25 (V): CA 59.934 59.934 59.240 0.694 RESID 25 (V): CB 33.507 33.507 32.512 0.995 RESID 25 (V): H 7.787 7.787 7.623 0.164 RESID 26 (P): HA 4.336 4.336 4.479 -0.143 RESID 26 (P): CA 63.279 63.279 62.978 0.301 RESID 26 (P): CB 32.077 32.077 29.690 2.387 RESID 27 (G): N 109.926 109.926 109.640 0.286 RESID 27 (G): C 175.169 175.169 173.395 1.774 RESID 27 (G): CA 45.042 45.042 45.374 -0.332 RESID 27 (G): H 8.569 8.569 7.814 0.755 RESID 28 (D): N 122.592 122.592 121.091 1.501 RESID 28 (D): HA 4.231 4.231 4.523 -0.292 RESID 28 (D): C 176.602 176.602 176.805 -0.203 RESID 28 (D): CA 56.402 56.402 54.366 2.036 RESID 28 (D): CB 40.912 40.912 41.456 -0.544 RESID 28 (D): H 8.214 8.214 8.490 -0.276 RESID 29 (D): N 117.500 117.500 120.244 -2.744 RESID 29 (D): HA 4.447 4.447 4.684 -0.237 RESID 29 (D): C 175.505 175.505 175.563 -0.058 RESID 29 (D): CA 55.266 55.266 53.620 1.646 RESID 29 (D): CB 41.225 41.225 39.414 1.811 RESID 29 (D): H 8.271 8.271 8.504 -0.233 RESID 30 (C): N 124.470 124.470 120.115 4.355 RESID 30 (C): HA 4.390 4.390 4.868 -0.478 RESID 30 (C): C 171.755 171.755 172.701 -0.946 RESID 30 (C): CA 57.676 57.676 56.578 1.098 RESID 30 (C): CB 29.154 29.154 28.288 0.866 RESID 30 (C): H 7.912 7.912 8.242 -0.330 RESID 31 (P): HA 4.687 4.687 4.512 0.175 RESID 31 (P): CA 62.875 62.875 62.770 0.105 RESID 31 (P): CB 33.984 33.984 32.255 1.729 RESID 32 (L): N 120.023 120.023 116.983 3.040 RESID 32 (L): HA 4.716 4.716 4.641 0.075 RESID 32 (L): C 176.300 176.300 175.800 0.500 RESID 32 (L): CA 53.921 53.921 53.443 0.478 RESID 32 (L): CB 43.336 43.336 42.788 0.548 RESID 32 (L): H 8.580 8.580 7.903 0.677 RESID 33 (V): N 116.217 116.217 118.154 -1.937 RESID 33 (V): HA 4.663 4.663 4.549 0.114 RESID 33 (V): C 171.374 171.374 173.544 -2.170 RESID 33 (V): CA 60.449 60.449 59.705 0.744 RESID 33 (V): CB 36.448 36.448 36.151 0.298 RESID 33 (V): H 8.594 8.594 8.155 0.439 RESID 34 (W): N 122.711 122.711 125.194 -2.483 RESID 34 (W): HA 5.339 5.339 5.379 -0.040 RESID 34 (W): C 176.770 176.770 175.780 0.990 RESID 34 (W): CA 57.267 57.267 55.669 1.598 RESID 34 (W): CB 33.780 33.780 33.495 0.285 RESID 34 (W): H 8.756 8.756 8.659 0.097 RESID 35 (G): N 107.569 107.569 107.647 -0.078 RESID 35 (G): C 177.397 177.397 173.802 3.595 RESID 35 (G): CA 44.070 44.070 44.073 -0.003 RESID 35 (G): H 8.857 8.857 8.543 0.314 RESID 36 (Q): N 122.723 122.723 118.241 4.482 RESID 36 (Q): HA 3.746 3.746 4.044 -0.298 RESID 36 (Q): C 176.445 176.445 176.049 0.396 RESID 36 (Q): CA 58.429 58.429 57.872 0.557 RESID 36 (Q): CB 27.631 27.631 28.325 -0.693 RESID 36 (Q): H 8.338 8.338 8.610 -0.272 RESID 37 (C): N 115.763 115.763 113.775 1.988 RESID 37 (C): HA 4.284 4.284 4.889 -0.605 RESID 37 (C): C 175.281 175.281 175.438 -0.157 RESID 37 (C): CA 58.395 58.395 55.648 2.747 RESID 37 (C): CB 31.143 31.143 31.489 -0.346 RESID 37 (C): H 7.622 7.622 7.575 0.047 RESID 38 (S): N 114.540 114.540 113.941 0.599 RESID 38 (S): HA 4.004 4.004 4.272 -0.268 RESID 38 (S): C 173.389 173.389 174.286 -0.897 RESID 38 (S): CA 62.285 62.285 59.897 2.388 RESID 38 (S): H 7.716 7.716 8.469 -0.753 RESID 39 (H): N 121.947 121.947 121.162 0.785 RESID 39 (H): HA 4.444 4.444 4.329 0.115 RESID 39 (H): C 172.326 172.326 174.007 -1.681 RESID 39 (H): CA 61.320 61.320 57.389 3.931 RESID 39 (H): CB 31.523 31.523 30.276 1.247 RESID 39 (H): H 7.829 7.829 7.437 0.392 RESID 40 (C): N 121.859 121.859 126.715 -4.856 RESID 40 (C): HA 4.609 4.609 4.448 0.161 RESID 40 (C): C 171.900 171.900 171.964 -0.064 RESID 40 (C): CA 55.791 55.791 56.595 -0.804 RESID 40 (C): CB 28.964 28.964 27.035 1.929 RESID 40 (C): H 8.049 8.049 8.834 -0.785 RESID 41 (F): N 120.690 120.690 124.767 -4.077 RESID 41 (F): HA 5.177 5.177 4.489 0.688 RESID 41 (F): C 176.613 176.613 174.650 1.963 RESID 41 (F): CA 56.033 56.033 55.098 0.935 RESID 41 (F): CB 45.760 45.760 43.145 2.615 RESID 41 (F): H 8.368 8.368 8.413 -0.045 RESID 42 (H): N 117.057 117.057 122.941 -5.884 RESID 42 (H): HA 4.669 4.669 4.406 0.263 RESID 42 (H): C 177.464 177.464 176.522 0.942 RESID 42 (H): CA 60.425 60.425 57.082 3.343 RESID 42 (H): CB 29.740 29.740 30.191 -0.451 RESID 42 (H): H 8.384 8.384 8.206 0.178 RESID 43 (M): N 128.543 128.543 126.080 2.463 RESID 43 (M): HA 3.965 3.965 4.006 -0.041 RESID 43 (M): C 177.845 177.845 177.288 0.557 RESID 43 (M): CA 59.209 59.209 60.156 -0.946 RESID 43 (M): CB 33.009 33.009 32.493 0.516 RESID 43 (M): H 9.439 9.439 8.365 1.074 RESID 44 (H): N 116.500 116.500 117.449 -0.949 RESID 44 (H): HA 4.256 4.256 4.154 0.102 RESID 44 (H): C 178.405 178.405 177.664 0.741 RESID 44 (H): CA 58.793 58.793 59.074 -0.281 RESID 44 (H): CB 32.747 32.747 29.198 3.549 RESID 44 (H): H 9.747 9.747 7.864 1.883 RESID 45 (C): N 115.950 115.950 117.145 -1.195 RESID 45 (C): HA 4.000 4.000 4.186 -0.186 RESID 45 (C): C 177.957 177.957 176.743 1.214 RESID 45 (C): CA 62.923 62.923 63.247 -0.324 RESID 45 (C): CB 29.102 29.102 26.284 2.818 RESID 45 (C): H 6.845 6.845 8.305 -1.460 RESID 46 (I): N 119.362 119.362 121.327 -1.965 RESID 46 (I): HA 3.665 3.665 3.676 -0.011 RESID 46 (I): C 176.613 176.613 177.732 -1.119 RESID 46 (I): CA 60.242 60.242 64.429 -4.187 RESID 46 (I): CB 37.319 37.319 37.710 -0.391 RESID 46 (I): H 7.816 7.816 7.838 -0.022 RESID 47 (L): N 122.180 122.180 120.276 1.904 RESID 47 (L): HA 3.873 3.873 3.931 -0.058 RESID 47 (L): C 179.726 179.726 178.593 1.133 RESID 47 (L): CA 58.633 58.633 58.901 -0.268 RESID 47 (L): CB 41.123 41.123 41.576 -0.453 RESID 47 (L): H 8.266 8.266 8.586 -0.320 RESID 48 (K): N 118.251 118.251 118.631 -0.380 RESID 48 (K): HA 3.864 3.864 4.100 -0.236 RESID 48 (K): C 179.423 179.423 178.786 0.637 RESID 48 (K): CA 59.987 59.987 59.693 0.294 RESID 48 (K): CB 32.765 32.765 32.042 0.723 RESID 48 (K): H 7.147 7.147 8.028 -0.881 RESID 49 (W): N 120.745 120.745 121.529 -0.784 RESID 49 (W): HA 4.080 4.080 4.307 -0.227 RESID 49 (W): C 178.147 178.147 178.127 0.020 RESID 49 (W): CA 60.545 60.545 60.999 -0.454 RESID 49 (W): CB 29.415 29.415 29.258 0.157 RESID 49 (W): H 7.709 7.709 8.163 -0.454 RESID 50 (L): N 117.236 117.236 117.834 -0.598 RESID 50 (L): HA 3.605 3.605 3.557 0.048 RESID 50 (L): C 179.658 179.658 177.248 2.410 RESID 50 (L): CA 57.330 57.330 55.156 2.174 RESID 50 (L): CB 41.416 41.416 41.958 -0.542 RESID 50 (L): H 8.512 8.512 7.902 0.610 RESID 51 (H): N 115.650 115.650 117.159 -1.509 RESID 51 (H): HA 4.274 4.274 4.556 -0.282 RESID 51 (H): C 175.942 175.942 176.553 -0.611 RESID 51 (H): CA 57.320 57.320 56.881 0.439 RESID 51 (H): CB 29.487 29.487 29.686 -0.199 RESID 51 (H): H 7.713 7.713 8.359 -0.646 RESID 52 (A): N 119.779 119.779 120.867 -1.088 RESID 52 (A): HA 4.023 4.023 4.367 -0.344 RESID 52 (A): C 177.834 177.834 177.301 0.533 RESID 52 (A): CA 52.865 52.865 53.355 -0.490 RESID 52 (A): CB 18.951 18.951 19.698 -0.747 RESID 52 (A): H 7.191 7.191 8.075 -0.884 RESID 53 (Q): N 117.047 117.047 116.001 1.046 RESID 53 (Q): HA 3.933 3.933 4.576 -0.643 RESID 53 (Q): C 175.998 175.998 174.783 1.215 RESID 53 (Q): CA 55.482 55.482 54.551 0.931 RESID 53 (Q): CB 28.887 28.887 30.827 -1.940 RESID 53 (Q): H 7.317 7.317 7.650 -0.333 RESID 54 (Q): N 118.463 118.463 117.920 0.543 RESID 54 (Q): HA 3.989 3.989 4.399 -0.410 RESID 54 (Q): C 176.300 176.300 177.079 -0.779 RESID 54 (Q): CA 57.314 57.314 56.313 1.001 RESID 54 (Q): CB 28.823 28.823 29.042 -0.219 RESID 54 (Q): H 7.949 7.949 8.342 -0.393 RESID 55 (V): N 116.755 116.755 120.664 -3.909 RESID 55 (V): HA 3.884 3.884 3.896 -0.012 RESID 55 (V): C 175.774 175.774 176.309 -0.535 RESID 55 (V): CA 63.210 63.210 64.710 -1.500 RESID 55 (V): CB 32.870 32.870 31.820 1.050 RESID 55 (V): H 7.801 7.801 7.845 -0.044 RESID 56 (Q): N 120.192 120.192 118.544 1.648 RESID 56 (Q): HA 4.117 4.117 4.567 -0.450 RESID 56 (Q): C 175.236 175.236 175.564 -0.328 RESID 56 (Q): CA 55.697 55.697 55.400 0.297 RESID 56 (Q): CB 29.319 29.319 28.252 1.067 RESID 56 (Q): H 8.018 8.018 8.324 -0.306 RESID 57 (Q): N 121.276 121.276 121.904 -0.628 RESID 57 (Q): HA 4.204 4.204 4.232 -0.028 RESID 57 (Q): C 175.819 175.819 175.495 0.324 RESID 57 (Q): CA 55.617 55.617 55.562 0.056 RESID 57 (Q): CB 29.094 29.094 29.564 -0.470 RESID 57 (Q): H 8.471 8.471 8.681 -0.210 RESID 58 (H): N 120.001 120.001 120.059 -0.058 RESID 58 (H): HA 5.174 5.174 4.395 0.779 RESID 58 (H): C 173.636 173.636 175.913 -2.277 RESID 58 (H): CA 54.353 54.353 57.615 -3.262 RESID 58 (H): CB 33.057 33.057 29.351 3.706 RESID 58 (H): H 8.366 8.366 7.937 0.429 RESID 59 (C): N 121.924 121.924 122.450 -0.526 RESID 59 (C): HA 4.442 4.442 3.935 0.507 RESID 59 (C): C 176.334 176.334 174.658 1.676 RESID 59 (C): CA 56.772 56.772 61.388 -4.616 RESID 59 (C): CB 32.642 32.642 28.860 3.782 RESID 59 (C): H 9.035 9.035 8.243 0.792 RESID 60 (P): HA 3.813 3.813 4.246 -0.433 RESID 60 (P): CA 64.661 64.661 64.637 0.024 RESID 60 (P): CB 30.659 30.659 31.244 -0.585 RESID 61 (M): N 117.676 117.676 113.257 4.419 RESID 61 (M): HA 4.317 4.317 4.516 -0.199 RESID 61 (M): C 177.117 177.117 175.867 1.250 RESID 61 (M): CA 56.408 56.408 55.537 0.871 RESID 61 (M): CB 32.551 32.551 33.199 -0.648 RESID 61 (M): H 9.135 9.135 7.550 1.585 RESID 62 (C): N 117.214 117.214 121.471 -4.257 RESID 62 (C): HA 4.874 4.874 4.439 0.435 RESID 62 (C): C 175.740 175.740 175.392 0.348 RESID 62 (C): CA 58.273 58.273 59.550 -1.277 RESID 62 (C): CB 32.776 32.776 29.110 3.666 RESID 62 (C): H 8.011 8.011 7.629 0.382 RESID 63 (R): N 116.555 116.555 118.420 -1.865 RESID 63 (R): HA 3.925 3.925 4.423 -0.498 RESID 63 (R): C 175.326 175.326 175.224 0.102 RESID 63 (R): CA 58.073 58.073 55.789 2.284 RESID 63 (R): CB 27.136 27.136 30.626 -3.490 RESID 63 (R): H 8.086 8.086 8.423 -0.337 RESID 64 (Q): N 118.932 118.932 118.216 0.716 RESID 64 (Q): HA 4.259 4.259 4.520 -0.261 RESID 64 (Q): C 176.054 176.054 176.049 0.005 RESID 64 (Q): CA 56.316 56.316 54.122 2.194 RESID 64 (Q): CB 30.083 30.083 29.039 1.044 RESID 64 (Q): H 8.003 8.003 7.831 0.172 RESID 65 (E): N 122.038 122.038 122.589 -0.551 RESID 65 (E): HA 4.003 4.003 4.128 -0.125 RESID 65 (E): C 176.781 176.781 176.056 0.725 RESID 65 (E): CA 57.682 57.682 56.265 1.417 RESID 65 (E): CB 29.900 29.900 28.932 0.968 RESID 65 (E): H 8.657 8.657 8.546 0.111 RESID 66 (W): N 125.730 125.730 129.206 -3.476 RESID 66 (W): HA 4.404 4.404 4.262 0.142 RESID 66 (W): C 175.460 175.460 174.942 0.518 RESID 66 (W): CA 57.625 57.625 57.825 -0.200 RESID 66 (W): CB 29.358 29.358 29.879 -0.521 RESID 66 (W): H 8.499 8.499 8.426 0.073 RESID 67 (K): N 127.396 127.396 127.576 -0.180 RESID 67 (K): HA 4.018 4.018 4.038 -0.020 RESID 67 (K): C 175.180 175.180 175.189 -0.009 RESID 67 (K): CA 54.514 54.514 54.020 0.494 RESID 67 (K): CB 36.231 36.231 34.220 2.011 RESID 67 (K): H 6.930 6.930 8.386 -1.456 RESID 68 (F): N 121.511 121.511 126.411 -4.900 RESID 68 (F): HA 4.108 4.108 4.013 0.095 RESID 68 (F): C 176.613 176.613 175.793 0.820 RESID 68 (F): CA 59.961 59.961 57.297 2.664 RESID 68 (F): CB 39.262 39.262 37.880 1.382 RESID 68 (F): H 8.430 8.430 8.437 -0.007 RESID 69 (K): N 124.210 124.210 122.010 2.200 RESID 69 (K): HA 3.995 3.995 4.076 -0.081 RESID 69 (K): C 175.651 175.651 176.073 -0.422 RESID 69 (K): CA 57.320 57.320 57.376 -0.056 RESID 69 (K): CB 33.361 33.361 33.574 -0.213 RESID 69 (K): H 8.738 8.738 8.158 0.580 N HA C CA CB H RESID 3 (V): -0.605 0.046 0.241 -1.039 1.526 0.298 RESID 4 (A): -3.633 -0.269 1.709 0.533 -0.970 -0.042 RESID 5 (N): -3.847 -0.341 0.546 -0.051 -1.151 -0.071 RESID 6 (D): -1.506 -0.187 0.154 0.438 -0.321 -0.281 RESID 7 (E): 0.381 0.175 0.252 -0.466 0.644 -0.388 RESID 8 (N): 1.756 -0.440 -2.455 0.009 1.653 0.037 RESID 9 (C): 2.197 0.311 2.524 -1.762 3.111 -0.742 RESID 10 (G): 7.094 ----- -0.393 1.351 ----- 1.492 RESID 11 (I): 0.601 -0.320 -0.279 0.329 0.080 0.843 RESID 12 (C): -0.669 -0.142 2.401 1.692 2.473 0.036 RESID 13 (R): -0.251 -0.350 0.292 1.018 -1.024 -0.122 RESID 14 (M): 0.642 0.149 0.142 0.206 0.477 0.889 RESID 15 (A): -5.575 -0.064 1.170 0.839 0.136 -0.405 RESID 16 (F): -5.001 -0.230 -0.606 -0.320 0.183 0.129 RESID 17 (N): -4.320 0.063 -0.429 -1.657 -1.946 -0.689 RESID 18 (G): 0.554 ----- 1.104 -0.100 ----- -0.595 RESID 19 (C): -0.419 -0.235 -0.385 0.721 -0.737 0.026 RESID 20 (C): 1.865 0.176 -0.483 -3.163 1.121 -0.236 RESID 21 (P): ----- -0.205 ----- 1.027 0.498 ----- RESID 22 (D): -2.082 0.142 0.002 -1.347 2.004 -0.141 RESID 23 (C): 4.825 0.053 0.490 0.783 5.434 -0.929 RESID 24 (K): -7.081 -0.109 1.754 1.418 2.519 -0.089 RESID 25 (V): -1.564 0.030 -1.216 0.694 0.995 0.164 RESID 26 (P): ----- -0.143 ----- 0.301 2.387 ----- RESID 27 (G): 0.286 ----- 1.774 -0.332 ----- 0.755 RESID 28 (D): 1.501 -0.292 -0.203 2.036 -0.544 -0.276 RESID 29 (D): -2.744 -0.237 -0.058 1.646 1.811 -0.233 RESID 30 (C): 4.355 -0.478 -0.946 1.098 0.866 -0.330 RESID 31 (P): ----- 0.175 ----- 0.105 1.729 ----- RESID 32 (L): 3.040 0.075 0.500 0.478 0.548 0.677 RESID 33 (V): -1.937 0.114 -2.170 0.744 0.298 0.439 RESID 34 (W): -2.483 -0.040 0.990 1.598 0.285 0.097 RESID 35 (G): -0.078 ----- 3.595 -0.003 ----- 0.314 RESID 36 (Q): 4.482 -0.298 0.396 0.557 -0.693 -0.272 RESID 37 (C): 1.988 -0.605 -0.157 2.747 -0.346 0.047 RESID 38 (S): 0.599 -0.268 -0.897 2.388 ----- -0.753 RESID 39 (H): 0.785 0.115 -1.681 3.931 1.247 0.392 RESID 40 (C): -4.856 0.161 -0.064 -0.804 1.929 -0.785 RESID 41 (F): -4.077 0.688 1.963 0.935 2.615 -0.045 RESID 42 (H): -5.884 0.263 0.942 3.343 -0.451 0.178 RESID 43 (M): 2.463 -0.041 0.557 -0.946 0.516 1.074 RESID 44 (H): -0.949 0.102 0.741 -0.281 3.549 1.883 RESID 45 (C): -1.195 -0.186 1.214 -0.324 2.818 -1.460 RESID 46 (I): -1.965 -0.011 -1.119 -4.187 -0.391 -0.022 RESID 47 (L): 1.904 -0.058 1.133 -0.268 -0.453 -0.320 RESID 48 (K): -0.380 -0.236 0.637 0.294 0.723 -0.881 RESID 49 (W): -0.784 -0.227 0.020 -0.454 0.157 -0.454 RESID 50 (L): -0.598 0.048 2.410 2.174 -0.542 0.610 RESID 51 (H): -1.509 -0.282 -0.611 0.439 -0.199 -0.646 RESID 52 (A): -1.088 -0.344 0.533 -0.490 -0.747 -0.884 RESID 53 (Q): 1.046 -0.643 1.215 0.931 -1.940 -0.333 RESID 54 (Q): 0.543 -0.410 -0.779 1.001 -0.219 -0.393 RESID 55 (V): -3.909 -0.012 -0.535 -1.500 1.050 -0.044 RESID 56 (Q): 1.648 -0.450 -0.328 0.297 1.067 -0.306 RESID 57 (Q): -0.628 -0.028 0.324 0.056 -0.470 -0.210 RESID 58 (H): -0.058 0.779 -2.277 -3.262 3.706 0.429 RESID 59 (C): -0.526 0.507 1.676 -4.616 3.782 0.792 RESID 60 (P): ----- -0.433 ----- 0.024 -0.585 ----- RESID 61 (M): 4.419 -0.199 1.250 0.871 -0.648 1.585 RESID 62 (C): -4.257 0.435 0.348 -1.277 3.666 0.382 RESID 63 (R): -1.865 -0.498 0.102 2.284 -3.490 -0.337 RESID 64 (Q): 0.716 -0.261 0.005 2.194 1.044 0.172 RESID 65 (E): -0.551 -0.125 0.725 1.417 0.968 0.111 RESID 66 (W): -3.476 0.142 0.518 -0.200 -0.521 0.073 RESID 67 (K): -0.180 -0.020 -0.009 0.494 2.011 -1.456 RESID 68 (F): -4.900 0.095 0.820 2.664 1.382 -0.007 RESID 69 (K): 2.200 -0.081 -0.422 -0.056 -0.213 0.580 DATA CS_STAT_INFO N RMS: 2.874 ppm Count: 63 Average Difference: 0.564 +/- 2.841 ppm DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 72 Average Difference: 0.119 +/- 0.349 ppm DATA CS_STAT_INFO C RMS: 1.177 ppm Count: 63 Average Difference: -0.296 +/- 1.149 ppm DATA CS_STAT_INFO CA RMS: 1.564 ppm Count: 68 Average Difference: -0.288 +/- 1.549 ppm DATA CS_STAT_INFO CB RMS: 1.738 ppm Count: 63 Average Difference: -0.718 +/- 1.596 ppm DATA CS_STAT_INFO HN RMS: 0.637 ppm Count: 63 Average Difference: 0.011 +/- 0.642 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.417 4.417 4.820 -0.403 RESID 2 (S): CA 58.322 58.322 57.773 0.549 RESID 2 (S): CB 64.169 64.169 63.985 0.184 RESID 3 (V): N 121.214 121.214 125.225 -4.011 RESID 3 (V): HA 4.046 4.046 4.301 -0.255 RESID 3 (V): C 175.879 175.879 174.915 0.964 RESID 3 (V): CA 62.138 62.138 62.171 -0.033 RESID 3 (V): CB 32.958 32.958 31.504 1.454 RESID 3 (V): H 8.170 8.170 8.573 -0.403 RESID 4 (A): N 127.312 127.312 125.222 2.090 RESID 4 (A): HA 4.197 4.197 4.544 -0.347 RESID 4 (A): C 177.497 177.497 176.343 1.154 RESID 4 (A): CA 52.439 52.439 51.920 0.519 RESID 4 (A): CB 19.424 19.424 18.971 0.452 RESID 4 (A): H 8.294 8.294 7.774 0.520 RESID 5 (N): N 117.674 117.674 122.249 -4.575 RESID 5 (N): HA 4.565 4.565 4.890 -0.325 RESID 5 (N): C 175.048 175.048 174.404 0.644 RESID 5 (N): CA 53.725 53.725 53.747 -0.022 RESID 5 (N): CB 39.197 39.197 40.963 -1.766 RESID 5 (N): H 8.252 8.252 8.414 -0.162 RESID 6 (D): N 119.896 119.896 121.814 -1.918 RESID 6 (D): HA 4.520 4.520 4.773 -0.253 RESID 6 (D): C 176.269 176.269 176.212 0.057 RESID 6 (D): CA 54.497 54.497 54.086 0.412 RESID 6 (D): CB 41.104 41.104 41.794 -0.690 RESID 6 (D): H 8.215 8.215 8.717 -0.502 RESID 7 (E): N 119.101 119.101 116.616 2.485 RESID 7 (E): HA 4.243 4.243 4.417 -0.174 RESID 7 (E): C 175.006 175.006 175.133 -0.127 RESID 7 (E): CA 56.689 56.689 56.567 0.122 RESID 7 (E): CB 30.379 30.379 29.457 0.922 RESID 7 (E): H 8.065 8.065 8.273 -0.208 RESID 8 (N): N 116.852 116.852 116.342 0.510 RESID 8 (N): HA 4.158 4.158 4.262 -0.104 RESID 8 (N): C 172.706 172.706 175.024 -2.318 RESID 8 (N): CA 51.165 51.165 51.347 -0.182 RESID 8 (N): CB 40.702 40.702 39.375 1.327 RESID 8 (N): H 7.505 7.505 7.388 0.117 RESID 9 (C): N 122.855 122.855 120.945 1.910 RESID 9 (C): HA 3.794 3.794 3.645 0.149 RESID 9 (C): C 178.370 178.370 176.523 1.847 RESID 9 (C): CA 59.552 59.552 60.750 -1.198 RESID 9 (C): CB 31.526 31.526 28.919 2.607 RESID 9 (C): H 7.614 7.614 7.455 0.159 RESID 10 (G): N 117.295 117.295 111.847 5.448 RESID 10 (G): C 174.111 174.111 174.789 -0.678 RESID 10 (G): CA 46.967 46.967 45.794 1.173 RESID 10 (G): H 9.235 9.235 7.891 1.344 RESID 11 (I): N 119.811 119.811 121.916 -2.105 RESID 11 (I): HA 3.809 3.809 4.135 -0.326 RESID 11 (I): C 176.121 176.121 176.848 -0.727 RESID 11 (I): CA 64.041 64.041 63.383 0.659 RESID 11 (I): CB 39.411 39.411 39.157 0.254 RESID 11 (I): H 8.285 8.285 7.720 0.565 RESID 12 (C): N 116.728 116.728 116.873 -0.145 RESID 12 (C): HA 4.576 4.576 4.805 -0.229 RESID 12 (C): C 175.975 175.975 174.026 1.949 RESID 12 (C): CA 59.225 59.225 57.085 2.140 RESID 12 (C): CB 32.246 32.246 30.442 1.804 RESID 12 (C): H 7.607 7.607 7.572 0.035 RESID 13 (R): N 116.073 116.073 116.304 -0.231 RESID 13 (R): HA 3.742 3.742 4.021 -0.279 RESID 13 (R): C 174.979 174.979 174.859 0.120 RESID 13 (R): CA 57.636 57.636 56.548 1.088 RESID 13 (R): CB 26.326 26.326 26.918 -0.592 RESID 13 (R): H 7.987 7.987 8.318 -0.331 RESID 14 (M): N 119.313 119.313 118.984 0.329 RESID 14 (M): HA 4.547 4.547 4.430 0.117 RESID 14 (M): C 176.143 176.143 175.609 0.534 RESID 14 (M): CA 54.208 54.208 54.364 -0.156 RESID 14 (M): CB 33.951 33.951 33.997 -0.046 RESID 14 (M): H 8.624 8.624 7.531 1.093 RESID 15 (A): N 122.683 122.683 128.816 -6.133 RESID 15 (A): HA 4.272 4.272 4.022 0.250 RESID 15 (A): C 180.117 180.117 178.364 1.753 RESID 15 (A): CA 52.346 52.346 51.954 0.392 RESID 15 (A): CB 19.487 19.487 18.874 0.613 RESID 15 (A): H 7.965 7.965 8.207 -0.242 RESID 16 (F): N 119.313 119.313 123.228 -3.915 RESID 16 (F): HA 4.041 4.041 4.162 -0.121 RESID 16 (F): C 176.423 176.423 176.600 -0.177 RESID 16 (F): CA 59.130 59.130 60.014 -0.884 RESID 16 (F): CB 38.390 38.390 38.316 0.074 RESID 16 (F): H 8.095 8.095 7.875 0.220 RESID 17 (N): N 112.313 112.313 115.261 -2.948 RESID 17 (N): HA 4.636 4.636 4.806 -0.170 RESID 17 (N): C 175.337 175.337 175.878 -0.541 RESID 17 (N): CA 52.961 52.961 54.063 -1.102 RESID 17 (N): CB 37.174 37.174 38.807 -1.633 RESID 17 (N): H 7.823 7.823 8.273 -0.450 RESID 18 (G): N 107.742 107.742 108.154 -0.412 RESID 18 (G): C 173.759 173.759 172.589 1.170 RESID 18 (G): CA 44.464 44.464 44.622 -0.158 RESID 18 (G): H 7.579 7.579 8.253 -0.674 RESID 19 (C): N 117.050 117.050 117.668 -0.618 RESID 19 (C): HA 4.571 4.571 5.031 -0.460 RESID 19 (C): C 174.039 174.039 175.104 -1.065 RESID 19 (C): CA 58.433 58.433 56.265 2.168 RESID 19 (C): CB 30.681 30.681 30.117 0.564 RESID 19 (C): H 8.198 8.198 8.264 -0.066 RESID 20 (C): N 123.923 123.923 121.978 1.945 RESID 20 (C): HA 4.011 4.011 3.991 0.020 RESID 20 (C): C 173.736 173.736 174.616 -0.880 RESID 20 (C): CA 57.999 57.999 60.772 -2.773 RESID 20 (C): CB 28.205 28.205 26.565 1.640 RESID 20 (C): H 8.466 8.466 9.067 -0.601 RESID 21 (P): HA 4.029 4.029 4.362 -0.333 RESID 21 (P): CA 65.426 65.426 64.137 1.289 RESID 21 (P): CB 32.801 32.801 32.072 0.729 RESID 22 (D): N 117.053 117.053 119.056 -2.003 RESID 22 (D): HA 4.505 4.505 4.381 0.124 RESID 22 (D): C 176.501 176.501 176.583 -0.082 RESID 22 (D): CA 55.017 55.017 54.789 0.228 RESID 22 (D): CB 42.522 42.522 40.380 2.142 RESID 22 (D): H 8.395 8.395 8.456 -0.061 RESID 23 (C): N 123.353 123.353 116.979 6.374 RESID 23 (C): HA 4.293 4.293 4.160 0.133 RESID 23 (C): C 175.214 175.214 174.862 0.352 RESID 23 (C): CA 61.633 61.633 59.807 1.826 RESID 23 (C): CB 31.542 31.542 29.242 2.300 RESID 23 (C): H 7.246 7.246 7.896 -0.650 RESID 24 (K): N 117.539 117.539 125.552 -8.013 RESID 24 (K): HA 4.230 4.230 4.084 0.146 RESID 24 (K): C 177.106 177.106 176.108 0.998 RESID 24 (K): CA 56.921 56.921 56.366 0.555 RESID 24 (K): CB 34.615 34.615 31.600 3.015 RESID 24 (K): H 8.173 8.173 8.390 -0.217 RESID 25 (V): N 120.661 120.661 120.752 -0.091 RESID 25 (V): HA 4.429 4.429 3.785 0.644 RESID 25 (V): C 174.027 174.027 174.176 -0.149 RESID 25 (V): CA 59.934 59.934 62.188 -2.254 RESID 25 (V): CB 33.507 33.507 31.886 1.621 RESID 25 (V): H 7.787 7.787 7.475 0.312 RESID 26 (P): HA 4.336 4.336 4.453 -0.117 RESID 26 (P): CA 63.279 63.279 63.544 -0.265 RESID 26 (P): CB 32.077 32.077 32.211 -0.134 RESID 27 (G): N 109.926 109.926 108.840 1.086 RESID 27 (G): C 175.169 175.169 173.071 2.098 RESID 27 (G): CA 45.042 45.042 45.303 -0.261 RESID 27 (G): H 8.569 8.569 7.565 1.004 RESID 28 (D): N 122.592 122.592 120.684 1.908 RESID 28 (D): HA 4.231 4.231 4.738 -0.507 RESID 28 (D): C 176.602 176.602 175.749 0.853 RESID 28 (D): CA 56.402 56.402 54.102 2.300 RESID 28 (D): CB 40.912 40.912 41.621 -0.709 RESID 28 (D): H 8.214 8.214 8.276 -0.062 RESID 29 (D): N 117.500 117.500 123.056 -5.556 RESID 29 (D): HA 4.447 4.447 4.698 -0.251 RESID 29 (D): C 175.505 175.505 175.399 0.106 RESID 29 (D): CA 55.266 55.266 55.163 0.103 RESID 29 (D): CB 41.225 41.225 39.675 1.550 RESID 29 (D): H 8.271 8.271 8.760 -0.489 RESID 30 (C): N 124.470 124.470 118.829 5.641 RESID 30 (C): HA 4.390 4.390 5.012 -0.622 RESID 30 (C): C 171.755 171.755 172.674 -0.919 RESID 30 (C): CA 57.676 57.676 56.035 1.641 RESID 30 (C): CB 29.154 29.154 28.950 0.204 RESID 30 (C): H 7.912 7.912 8.231 -0.319 RESID 31 (P): HA 4.687 4.687 4.595 0.092 RESID 31 (P): CA 62.875 62.875 62.635 0.240 RESID 31 (P): CB 33.984 33.984 32.351 1.633 RESID 32 (L): N 120.023 120.023 118.103 1.920 RESID 32 (L): HA 4.716 4.716 4.532 0.184 RESID 32 (L): C 176.300 176.300 175.382 0.918 RESID 32 (L): CA 53.921 53.921 54.146 -0.225 RESID 32 (L): CB 43.336 43.336 43.237 0.099 RESID 32 (L): H 8.580 8.580 8.116 0.464 RESID 33 (V): N 116.217 116.217 118.710 -2.493 RESID 33 (V): HA 4.663 4.663 4.528 0.135 RESID 33 (V): C 171.374 171.374 174.266 -2.892 RESID 33 (V): CA 60.449 60.449 60.538 -0.089 RESID 33 (V): CB 36.448 36.448 35.077 1.371 RESID 33 (V): H 8.594 8.594 8.139 0.455 RESID 34 (W): N 122.711 122.711 126.233 -3.522 RESID 34 (W): HA 5.339 5.339 5.229 0.110 RESID 34 (W): C 176.770 176.770 175.722 1.048 RESID 34 (W): CA 57.267 57.267 56.048 1.219 RESID 34 (W): CB 33.780 33.780 33.474 0.306 RESID 34 (W): H 8.756 8.756 8.756 0.000 RESID 35 (G): N 107.569 107.569 107.120 0.449 RESID 35 (G): C 177.397 177.397 173.770 3.627 RESID 35 (G): CA 44.070 44.070 44.154 -0.084 RESID 35 (G): H 8.857 8.857 8.446 0.411 RESID 36 (Q): N 122.723 122.723 117.958 4.765 RESID 36 (Q): HA 3.746 3.746 4.063 -0.317 RESID 36 (Q): C 176.445 176.445 176.302 0.143 RESID 36 (Q): CA 58.429 58.429 58.439 -0.010 RESID 36 (Q): CB 27.631 27.631 28.549 -0.918 RESID 36 (Q): H 8.338 8.338 8.498 -0.160 RESID 37 (C): N 115.763 115.763 113.787 1.976 RESID 37 (C): HA 4.284 4.284 4.933 -0.649 RESID 37 (C): C 175.281 175.281 175.929 -0.648 RESID 37 (C): CA 58.395 58.395 55.803 2.592 RESID 37 (C): CB 31.143 31.143 31.338 -0.195 RESID 37 (C): H 7.622 7.622 7.841 -0.219 RESID 38 (S): N 114.540 114.540 116.227 -1.687 RESID 38 (S): HA 4.004 4.004 4.189 -0.185 RESID 38 (S): C 173.389 173.389 174.283 -0.894 RESID 38 (S): CA 62.285 62.285 60.711 1.574 RESID 38 (S): H 7.716 7.716 8.475 -0.759 RESID 39 (H): N 121.947 121.947 120.076 1.871 RESID 39 (H): HA 4.444 4.444 4.333 0.111 RESID 39 (H): C 172.326 172.326 173.615 -1.289 RESID 39 (H): CA 61.320 61.320 57.149 4.171 RESID 39 (H): CB 31.523 31.523 29.221 2.302 RESID 39 (H): H 7.829 7.829 8.190 -0.361 RESID 40 (C): N 121.859 121.859 123.775 -1.916 RESID 40 (C): HA 4.609 4.609 4.331 0.278 RESID 40 (C): C 171.900 171.900 172.419 -0.519 RESID 40 (C): CA 55.791 55.791 55.907 -0.116 RESID 40 (C): CB 28.964 28.964 27.828 1.136 RESID 40 (C): H 8.049 8.049 8.546 -0.497 RESID 41 (F): N 120.690 120.690 121.899 -1.209 RESID 41 (F): HA 5.177 5.177 4.544 0.633 RESID 41 (F): C 176.613 176.613 174.663 1.950 RESID 41 (F): CA 56.033 56.033 56.135 -0.101 RESID 41 (F): CB 45.760 45.760 43.619 2.141 RESID 41 (F): H 8.368 8.368 8.444 -0.075 RESID 42 (H): N 117.057 117.057 122.315 -5.258 RESID 42 (H): HA 4.669 4.669 4.382 0.287 RESID 42 (H): C 177.464 177.464 176.355 1.109 RESID 42 (H): CA 60.425 60.425 57.484 2.941 RESID 42 (H): CB 29.740 29.740 29.167 0.573 RESID 42 (H): H 8.384 8.384 8.540 -0.156 RESID 43 (M): N 128.543 128.543 126.214 2.329 RESID 43 (M): HA 3.965 3.965 4.029 -0.064 RESID 43 (M): C 177.845 177.845 177.226 0.619 RESID 43 (M): CA 59.209 59.209 60.626 -1.417 RESID 43 (M): CB 33.009 33.009 32.652 0.357 RESID 43 (M): H 9.439 9.439 8.052 1.387 RESID 44 (H): N 116.500 116.500 117.630 -1.130 RESID 44 (H): HA 4.256 4.256 4.257 -0.001 RESID 44 (H): C 178.405 178.405 177.626 0.779 RESID 44 (H): CA 58.793 58.793 59.234 -0.441 RESID 44 (H): CB 32.747 32.747 29.175 3.572 RESID 44 (H): H 9.747 9.747 7.839 1.908 RESID 45 (C): N 115.950 115.950 117.645 -1.695 RESID 45 (C): HA 4.000 4.000 4.124 -0.124 RESID 45 (C): C 177.957 177.957 177.077 0.880 RESID 45 (C): CA 62.923 62.923 63.485 -0.562 RESID 45 (C): CB 29.102 29.102 26.776 2.326 RESID 45 (C): H 6.845 6.845 8.361 -1.516 RESID 46 (I): N 119.362 119.362 121.157 -1.795 RESID 46 (I): HA 3.665 3.665 3.747 -0.082 RESID 46 (I): C 176.613 176.613 177.454 -0.841 RESID 46 (I): CA 60.242 60.242 64.525 -4.283 RESID 46 (I): CB 37.319 37.319 37.802 -0.483 RESID 46 (I): H 7.816 7.816 7.988 -0.172 RESID 47 (L): N 122.180 122.180 120.835 1.345 RESID 47 (L): HA 3.873 3.873 4.264 -0.391 RESID 47 (L): C 179.726 179.726 179.081 0.645 RESID 47 (L): CA 58.633 58.633 59.053 -0.420 RESID 47 (L): CB 41.123 41.123 42.029 -0.906 RESID 47 (L): H 8.266 8.266 8.680 -0.414 RESID 48 (K): N 118.251 118.251 118.439 -0.188 RESID 48 (K): HA 3.864 3.864 4.258 -0.394 RESID 48 (K): C 179.423 179.423 179.048 0.375 RESID 48 (K): CA 59.987 59.987 58.050 1.937 RESID 48 (K): CB 32.765 32.765 31.753 1.012 RESID 48 (K): H 7.147 7.147 8.569 -1.422 RESID 49 (W): N 120.745 120.745 121.405 -0.660 RESID 49 (W): HA 4.080 4.080 4.334 -0.254 RESID 49 (W): C 178.147 178.147 177.426 0.721 RESID 49 (W): CA 60.545 60.545 60.603 -0.058 RESID 49 (W): CB 29.415 29.415 29.272 0.143 RESID 49 (W): H 7.709 7.709 8.057 -0.348 RESID 50 (L): N 117.236 117.236 116.182 1.054 RESID 50 (L): HA 3.605 3.605 3.779 -0.174 RESID 50 (L): C 179.658 179.658 176.968 2.690 RESID 50 (L): CA 57.330 57.330 54.565 2.765 RESID 50 (L): CB 41.416 41.416 42.493 -1.077 RESID 50 (L): H 8.512 8.512 7.793 0.719 RESID 51 (H): N 115.650 115.650 118.438 -2.788 RESID 51 (H): HA 4.274 4.274 4.597 -0.323 RESID 51 (H): C 175.942 175.942 176.009 -0.067 RESID 51 (H): CA 57.320 57.320 56.892 0.428 RESID 51 (H): CB 29.487 29.487 30.077 -0.590 RESID 51 (H): H 7.713 7.713 8.455 -0.742 RESID 52 (A): N 119.779 119.779 121.181 -1.402 RESID 52 (A): HA 4.023 4.023 4.306 -0.283 RESID 52 (A): C 177.834 177.834 176.323 1.511 RESID 52 (A): CA 52.865 52.865 53.074 -0.209 RESID 52 (A): CB 18.951 18.951 19.993 -1.042 RESID 52 (A): H 7.191 7.191 7.790 -0.599 RESID 53 (Q): N 117.047 117.047 116.249 0.798 RESID 53 (Q): HA 3.933 3.933 4.442 -0.509 RESID 53 (Q): C 175.998 175.998 175.143 0.855 RESID 53 (Q): CA 55.482 55.482 54.816 0.666 RESID 53 (Q): CB 28.887 28.887 30.746 -1.859 RESID 53 (Q): H 7.317 7.317 7.306 0.011 RESID 54 (Q): N 118.463 118.463 121.115 -2.652 RESID 54 (Q): HA 3.989 3.989 4.230 -0.241 RESID 54 (Q): C 176.300 176.300 176.659 -0.359 RESID 54 (Q): CA 57.314 57.314 56.694 0.620 RESID 54 (Q): CB 28.823 28.823 28.873 -0.050 RESID 54 (Q): H 7.949 7.949 8.611 -0.662 RESID 55 (V): N 116.755 116.755 116.314 0.441 RESID 55 (V): HA 3.884 3.884 3.770 0.114 RESID 55 (V): C 175.774 175.774 176.095 -0.321 RESID 55 (V): CA 63.210 63.210 63.583 -0.373 RESID 55 (V): CB 32.870 32.870 31.415 1.455 RESID 55 (V): H 7.801 7.801 7.689 0.112 RESID 56 (Q): N 120.192 120.192 118.001 2.191 RESID 56 (Q): HA 4.117 4.117 4.651 -0.534 RESID 56 (Q): C 175.236 175.236 174.957 0.279 RESID 56 (Q): CA 55.697 55.697 55.322 0.375 RESID 56 (Q): CB 29.319 29.319 30.371 -1.052 RESID 56 (Q): H 8.018 8.018 7.864 0.154 RESID 57 (Q): N 121.276 121.276 121.479 -0.203 RESID 57 (Q): HA 4.204 4.204 4.240 -0.036 RESID 57 (Q): C 175.819 175.819 175.550 0.269 RESID 57 (Q): CA 55.617 55.617 55.597 0.020 RESID 57 (Q): CB 29.094 29.094 29.296 -0.202 RESID 57 (Q): H 8.471 8.471 8.640 -0.169 RESID 58 (H): N 120.001 120.001 119.914 0.087 RESID 58 (H): HA 5.174 5.174 4.335 0.839 RESID 58 (H): C 173.636 173.636 176.028 -2.392 RESID 58 (H): CA 54.353 54.353 57.639 -3.286 RESID 58 (H): CB 33.057 33.057 29.337 3.720 RESID 58 (H): H 8.366 8.366 7.814 0.552 RESID 59 (C): N 121.924 121.924 122.305 -0.381 RESID 59 (C): HA 4.442 4.442 4.068 0.374 RESID 59 (C): C 176.334 176.334 174.944 1.390 RESID 59 (C): CA 56.772 56.772 61.667 -4.895 RESID 59 (C): CB 32.642 32.642 28.501 4.141 RESID 59 (C): H 9.035 9.035 8.298 0.737 RESID 60 (P): HA 3.813 3.813 4.334 -0.521 RESID 60 (P): CA 64.661 64.661 65.061 -0.400 RESID 60 (P): CB 30.659 30.659 31.201 -0.542 RESID 61 (M): N 117.676 117.676 115.554 2.122 RESID 61 (M): HA 4.317 4.317 4.418 -0.101 RESID 61 (M): C 177.117 177.117 176.088 1.029 RESID 61 (M): CA 56.408 56.408 55.993 0.415 RESID 61 (M): CB 32.551 32.551 32.557 -0.006 RESID 61 (M): H 9.135 9.135 7.446 1.689 RESID 62 (C): N 117.214 117.214 120.677 -3.463 RESID 62 (C): HA 4.874 4.874 4.385 0.489 RESID 62 (C): C 175.740 175.740 175.263 0.477 RESID 62 (C): CA 58.273 58.273 58.992 -0.719 RESID 62 (C): CB 32.776 32.776 28.213 4.563 RESID 62 (C): H 8.011 8.011 7.900 0.111 RESID 63 (R): N 116.555 116.555 119.963 -3.408 RESID 63 (R): HA 3.925 3.925 4.427 -0.502 RESID 63 (R): C 175.326 175.326 175.183 0.143 RESID 63 (R): CA 58.073 58.073 55.685 2.388 RESID 63 (R): CB 27.136 27.136 30.070 -2.934 RESID 63 (R): H 8.086 8.086 8.364 -0.278 RESID 64 (Q): N 118.932 118.932 117.602 1.330 RESID 64 (Q): HA 4.259 4.259 4.658 -0.399 RESID 64 (Q): C 176.054 176.054 175.253 0.801 RESID 64 (Q): CA 56.316 56.316 54.467 1.849 RESID 64 (Q): CB 30.083 30.083 31.677 -1.594 RESID 64 (Q): H 8.003 8.003 7.877 0.126 RESID 65 (E): N 122.038 122.038 122.568 -0.530 RESID 65 (E): HA 4.003 4.003 4.209 -0.206 RESID 65 (E): C 176.781 176.781 176.522 0.259 RESID 65 (E): CA 57.682 57.682 56.701 0.981 RESID 65 (E): CB 29.900 29.900 29.424 0.476 RESID 65 (E): H 8.657 8.657 8.776 -0.119 RESID 66 (W): N 125.730 125.730 127.948 -2.218 RESID 66 (W): HA 4.404 4.404 4.227 0.177 RESID 66 (W): C 175.460 175.460 175.133 0.327 RESID 66 (W): CA 57.625 57.625 57.660 -0.035 RESID 66 (W): CB 29.358 29.358 29.900 -0.542 RESID 66 (W): H 8.499 8.499 8.276 0.223 RESID 67 (K): N 127.396 127.396 127.008 0.388 RESID 67 (K): HA 4.018 4.018 4.021 -0.003 RESID 67 (K): C 175.180 175.180 175.468 -0.288 RESID 67 (K): CA 54.514 54.514 53.670 0.844 RESID 67 (K): CB 36.231 36.231 34.454 1.777 RESID 67 (K): H 6.930 6.930 8.664 -1.734 RESID 68 (F): N 121.511 121.511 123.982 -2.471 RESID 68 (F): HA 4.108 4.108 3.950 0.158 RESID 68 (F): C 176.613 176.613 175.677 0.936 RESID 68 (F): CA 59.961 59.961 57.255 2.706 RESID 68 (F): CB 39.262 39.262 37.951 1.311 RESID 68 (F): H 8.430 8.430 8.442 -0.012 RESID 69 (K): N 124.210 124.210 122.734 1.476 RESID 69 (K): HA 3.995 3.995 4.012 -0.017 RESID 69 (K): C 175.651 175.651 176.590 -0.939 RESID 69 (K): CA 57.320 57.320 57.816 -0.496 RESID 69 (K): CB 33.361 33.361 33.031 0.330 RESID 69 (K): H 8.738 8.738 8.053 0.685 N HA C CA CB H RESID 3 (V): -4.011 -0.255 0.964 -0.033 1.454 -0.403 RESID 4 (A): 2.090 -0.347 1.154 0.519 0.452 0.520 RESID 5 (N): -4.575 -0.325 0.644 -0.022 -1.766 -0.162 RESID 6 (D): -1.918 -0.253 0.057 0.412 -0.690 -0.502 RESID 7 (E): 2.485 -0.174 -0.127 0.122 0.922 -0.208 RESID 8 (N): 0.510 -0.104 -2.318 -0.182 1.327 0.117 RESID 9 (C): 1.910 0.149 1.847 -1.198 2.607 0.159 RESID 10 (G): 5.448 ----- -0.678 1.173 ----- 1.344 RESID 11 (I): -2.105 -0.326 -0.727 0.659 0.254 0.565 RESID 12 (C): -0.145 -0.229 1.949 2.140 1.804 0.035 RESID 13 (R): -0.231 -0.279 0.120 1.088 -0.592 -0.331 RESID 14 (M): 0.329 0.117 0.534 -0.156 -0.046 1.093 RESID 15 (A): -6.133 0.250 1.753 0.392 0.613 -0.242 RESID 16 (F): -3.915 -0.121 -0.177 -0.884 0.074 0.220 RESID 17 (N): -2.948 -0.170 -0.541 -1.102 -1.633 -0.450 RESID 18 (G): -0.412 ----- 1.170 -0.158 ----- -0.674 RESID 19 (C): -0.618 -0.460 -1.065 2.168 0.564 -0.066 RESID 20 (C): 1.945 0.020 -0.880 -2.773 1.640 -0.601 RESID 21 (P): ----- -0.333 ----- 1.289 0.729 ----- RESID 22 (D): -2.003 0.124 -0.082 0.228 2.142 -0.061 RESID 23 (C): 6.374 0.133 0.352 1.826 2.300 -0.650 RESID 24 (K): -8.013 0.146 0.998 0.555 3.015 -0.217 RESID 25 (V): -0.091 0.644 -0.149 -2.254 1.621 0.312 RESID 26 (P): ----- -0.117 ----- -0.265 -0.134 ----- RESID 27 (G): 1.086 ----- 2.098 -0.261 ----- 1.004 RESID 28 (D): 1.908 -0.507 0.853 2.300 -0.709 -0.062 RESID 29 (D): -5.556 -0.251 0.106 0.103 1.550 -0.489 RESID 30 (C): 5.641 -0.622 -0.919 1.641 0.204 -0.319 RESID 31 (P): ----- 0.092 ----- 0.240 1.633 ----- RESID 32 (L): 1.920 0.184 0.918 -0.225 0.099 0.464 RESID 33 (V): -2.493 0.135 -2.892 -0.089 1.371 0.455 RESID 34 (W): -3.522 0.110 1.048 1.219 0.306 0.000 RESID 35 (G): 0.449 ----- 3.627 -0.084 ----- 0.411 RESID 36 (Q): 4.765 -0.317 0.143 -0.010 -0.918 -0.160 RESID 37 (C): 1.976 -0.649 -0.648 2.592 -0.195 -0.219 RESID 38 (S): -1.687 -0.185 -0.894 1.574 ----- -0.759 RESID 39 (H): 1.871 0.111 -1.289 4.171 2.302 -0.361 RESID 40 (C): -1.916 0.278 -0.519 -0.116 1.136 -0.497 RESID 41 (F): -1.209 0.633 1.950 -0.101 2.141 -0.075 RESID 42 (H): -5.258 0.287 1.109 2.941 0.573 -0.156 RESID 43 (M): 2.329 -0.064 0.619 -1.417 0.357 1.387 RESID 44 (H): -1.130 -0.001 0.779 -0.441 3.572 1.908 RESID 45 (C): -1.695 -0.124 0.880 -0.562 2.326 -1.516 RESID 46 (I): -1.795 -0.082 -0.841 -4.283 -0.483 -0.172 RESID 47 (L): 1.345 -0.391 0.645 -0.420 -0.906 -0.414 RESID 48 (K): -0.188 -0.394 0.375 1.937 1.012 -1.422 RESID 49 (W): -0.660 -0.254 0.721 -0.058 0.143 -0.348 RESID 50 (L): 1.054 -0.174 2.690 2.765 -1.077 0.719 RESID 51 (H): -2.788 -0.323 -0.067 0.428 -0.590 -0.742 RESID 52 (A): -1.402 -0.283 1.511 -0.209 -1.042 -0.599 RESID 53 (Q): 0.798 -0.509 0.855 0.666 -1.859 0.011 RESID 54 (Q): -2.652 -0.241 -0.359 0.620 -0.050 -0.662 RESID 55 (V): 0.441 0.114 -0.321 -0.373 1.455 0.112 RESID 56 (Q): 2.191 -0.534 0.279 0.375 -1.052 0.154 RESID 57 (Q): -0.203 -0.036 0.269 0.020 -0.202 -0.169 RESID 58 (H): 0.087 0.839 -2.392 -3.286 3.720 0.552 RESID 59 (C): -0.381 0.374 1.390 -4.895 4.141 0.737 RESID 60 (P): ----- -0.521 ----- -0.400 -0.542 ----- RESID 61 (M): 2.122 -0.101 1.029 0.415 -0.006 1.689 RESID 62 (C): -3.463 0.489 0.477 -0.719 4.563 0.111 RESID 63 (R): -3.408 -0.502 0.143 2.388 -2.934 -0.278 RESID 64 (Q): 1.330 -0.399 0.801 1.849 -1.594 0.126 RESID 65 (E): -0.530 -0.206 0.259 0.981 0.476 -0.119 RESID 66 (W): -2.218 0.177 0.327 -0.035 -0.542 0.223 RESID 67 (K): 0.388 -0.003 -0.288 0.844 1.777 -1.734 RESID 68 (F): -2.471 0.158 0.936 2.706 1.311 -0.012 RESID 69 (K): 1.476 -0.017 -0.939 -0.496 0.330 0.685 DATA CS_STAT_INFO N RMS: 2.824 ppm Count: 63 Average Difference: 0.468 +/- 2.807 ppm DATA CS_STAT_INFO HA RMS: 0.401 ppm Count: 72 Average Difference: 0.136 +/- 0.380 ppm DATA CS_STAT_INFO C RMS: 1.181 ppm Count: 63 Average Difference: -0.306 +/- 1.150 ppm DATA CS_STAT_INFO CA RMS: 1.570 ppm Count: 68 Average Difference: -0.270 +/- 1.558 ppm DATA CS_STAT_INFO CB RMS: 1.622 ppm Count: 63 Average Difference: -0.613 +/- 1.513 ppm DATA CS_STAT_INFO HN RMS: 0.672 ppm Count: 63 Average Difference: 0.012 +/- 0.677 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.417 4.417 4.637 -0.220 RESID 2 (S): CA 58.322 58.322 57.925 0.397 RESID 2 (S): CB 64.169 64.169 63.466 0.703 RESID 3 (V): N 121.214 121.214 123.406 -2.192 RESID 3 (V): HA 4.046 4.046 3.984 0.062 RESID 3 (V): C 175.879 175.879 175.270 0.609 RESID 3 (V): CA 62.138 62.138 62.037 0.101 RESID 3 (V): CB 32.958 32.958 31.453 1.505 RESID 3 (V): H 8.170 8.170 7.692 0.478 RESID 4 (A): N 127.312 127.312 131.648 -4.336 RESID 4 (A): HA 4.197 4.197 4.424 -0.227 RESID 4 (A): C 177.497 177.497 176.846 0.651 RESID 4 (A): CA 52.439 52.439 52.138 0.301 RESID 4 (A): CB 19.424 19.424 19.365 0.059 RESID 4 (A): H 8.294 8.294 8.405 -0.111 RESID 5 (N): N 117.674 117.674 122.607 -4.933 RESID 5 (N): HA 4.565 4.565 4.805 -0.240 RESID 5 (N): C 175.048 175.048 173.990 1.058 RESID 5 (N): CA 53.725 53.725 53.317 0.408 RESID 5 (N): CB 39.197 39.197 39.925 -0.728 RESID 5 (N): H 8.252 8.252 8.701 -0.449 RESID 6 (D): N 119.896 119.896 121.721 -1.825 RESID 6 (D): HA 4.520 4.520 4.705 -0.185 RESID 6 (D): C 176.269 176.269 175.722 0.547 RESID 6 (D): CA 54.497 54.497 52.989 1.508 RESID 6 (D): CB 41.104 41.104 41.224 -0.120 RESID 6 (D): H 8.215 8.215 8.714 -0.499 RESID 7 (E): N 119.101 119.101 117.921 1.180 RESID 7 (E): HA 4.243 4.243 4.519 -0.276 RESID 7 (E): C 175.006 175.006 175.114 -0.108 RESID 7 (E): CA 56.689 56.689 55.283 1.406 RESID 7 (E): CB 30.379 30.379 27.910 2.469 RESID 7 (E): H 8.065 8.065 8.285 -0.220 RESID 8 (N): N 116.852 116.852 114.634 2.218 RESID 8 (N): HA 4.158 4.158 4.252 -0.094 RESID 8 (N): C 172.706 172.706 174.385 -1.679 RESID 8 (N): CA 51.165 51.165 51.130 0.035 RESID 8 (N): CB 40.702 40.702 40.565 0.137 RESID 8 (N): H 7.505 7.505 7.278 0.227 RESID 9 (C): N 122.855 122.855 120.100 2.755 RESID 9 (C): HA 3.794 3.794 3.715 0.079 RESID 9 (C): C 178.370 178.370 176.424 1.946 RESID 9 (C): CA 59.552 59.552 60.841 -1.289 RESID 9 (C): CB 31.526 31.526 29.084 2.442 RESID 9 (C): H 7.614 7.614 7.597 0.017 RESID 10 (G): N 117.295 117.295 111.312 5.983 RESID 10 (G): C 174.111 174.111 174.634 -0.523 RESID 10 (G): CA 46.967 46.967 45.711 1.256 RESID 10 (G): H 9.235 9.235 7.832 1.403 RESID 11 (I): N 119.811 119.811 120.887 -1.076 RESID 11 (I): HA 3.809 3.809 4.050 -0.241 RESID 11 (I): C 176.121 176.121 176.574 -0.453 RESID 11 (I): CA 64.041 64.041 63.812 0.229 RESID 11 (I): CB 39.411 39.411 38.955 0.456 RESID 11 (I): H 8.285 8.285 7.547 0.738 RESID 12 (C): N 116.728 116.728 116.323 0.405 RESID 12 (C): HA 4.576 4.576 4.760 -0.184 RESID 12 (C): C 175.975 175.975 174.007 1.968 RESID 12 (C): CA 59.225 59.225 57.100 2.125 RESID 12 (C): CB 32.246 32.246 30.381 1.865 RESID 12 (C): H 7.607 7.607 7.617 -0.010 RESID 13 (R): N 116.073 116.073 116.356 -0.283 RESID 13 (R): HA 3.742 3.742 4.007 -0.265 RESID 13 (R): C 174.979 174.979 174.797 0.182 RESID 13 (R): CA 57.636 57.636 56.502 1.134 RESID 13 (R): CB 26.326 26.326 26.873 -0.547 RESID 13 (R): H 7.987 7.987 8.298 -0.311 RESID 14 (M): N 119.313 119.313 119.115 0.198 RESID 14 (M): HA 4.547 4.547 4.452 0.095 RESID 14 (M): C 176.143 176.143 175.762 0.381 RESID 14 (M): CA 54.208 54.208 54.227 -0.019 RESID 14 (M): CB 33.951 33.951 33.909 0.042 RESID 14 (M): H 8.624 8.624 7.532 1.092 RESID 15 (A): N 122.683 122.683 129.173 -6.490 RESID 15 (A): HA 4.272 4.272 4.092 0.180 RESID 15 (A): C 180.117 180.117 178.245 1.872 RESID 15 (A): CA 52.346 52.346 51.938 0.409 RESID 15 (A): CB 19.487 19.487 19.171 0.316 RESID 15 (A): H 7.965 7.965 8.299 -0.334 RESID 16 (F): N 119.313 119.313 121.113 -1.800 RESID 16 (F): HA 4.041 4.041 4.098 -0.057 RESID 16 (F): C 176.423 176.423 176.568 -0.145 RESID 16 (F): CA 59.130 59.130 59.614 -0.484 RESID 16 (F): CB 38.390 38.390 38.486 -0.096 RESID 16 (F): H 8.095 8.095 8.154 -0.059 RESID 17 (N): N 112.313 112.313 116.557 -4.244 RESID 17 (N): HA 4.636 4.636 4.865 -0.229 RESID 17 (N): C 175.337 175.337 174.901 0.436 RESID 17 (N): CA 52.961 52.961 53.439 -0.478 RESID 17 (N): CB 37.174 37.174 38.617 -1.443 RESID 17 (N): H 7.823 7.823 8.033 -0.210 RESID 18 (G): N 107.742 107.742 107.239 0.503 RESID 18 (G): C 173.759 173.759 173.284 0.475 RESID 18 (G): CA 44.464 44.464 44.781 -0.317 RESID 18 (G): H 7.579 7.579 7.932 -0.353 RESID 19 (C): N 117.050 117.050 118.471 -1.421 RESID 19 (C): HA 4.571 4.571 4.688 -0.117 RESID 19 (C): C 174.039 174.039 174.808 -0.769 RESID 19 (C): CA 58.433 58.433 58.527 -0.094 RESID 19 (C): CB 30.681 30.681 30.496 0.185 RESID 19 (C): H 8.198 8.198 8.278 -0.080 RESID 20 (C): N 123.923 123.923 121.005 2.918 RESID 20 (C): HA 4.011 4.011 4.422 -0.411 RESID 20 (C): C 173.736 173.736 174.219 -0.483 RESID 20 (C): CA 57.999 57.999 57.845 0.154 RESID 20 (C): CB 28.205 28.205 27.781 0.424 RESID 20 (C): H 8.466 8.466 8.609 -0.143 RESID 21 (P): HA 4.029 4.029 4.343 -0.314 RESID 21 (P): CA 65.426 65.426 64.340 1.086 RESID 21 (P): CB 32.801 32.801 32.070 0.731 RESID 22 (D): N 117.053 117.053 119.258 -2.205 RESID 22 (D): HA 4.505 4.505 4.386 0.119 RESID 22 (D): C 176.501 176.501 176.469 0.032 RESID 22 (D): CA 55.017 55.017 55.677 -0.660 RESID 22 (D): CB 42.522 42.522 40.709 1.813 RESID 22 (D): H 8.395 8.395 8.339 0.056 RESID 23 (C): N 123.353 123.353 118.400 4.953 RESID 23 (C): HA 4.293 4.293 4.290 0.003 RESID 23 (C): C 175.214 175.214 174.561 0.653 RESID 23 (C): CA 61.633 61.633 60.031 1.602 RESID 23 (C): CB 31.542 31.542 27.923 3.619 RESID 23 (C): H 7.246 7.246 8.100 -0.854 RESID 24 (K): N 117.539 117.539 127.712 -10.173 RESID 24 (K): HA 4.230 4.230 4.347 -0.117 RESID 24 (K): C 177.106 177.106 176.035 1.071 RESID 24 (K): CA 56.921 56.921 55.428 1.493 RESID 24 (K): CB 34.615 34.615 32.378 2.237 RESID 24 (K): H 8.173 8.173 8.310 -0.137 RESID 25 (V): N 120.661 120.661 117.510 3.151 RESID 25 (V): HA 4.429 4.429 3.973 0.456 RESID 25 (V): C 174.027 174.027 175.365 -1.338 RESID 25 (V): CA 59.934 59.934 62.502 -2.568 RESID 25 (V): CB 33.507 33.507 31.010 2.497 RESID 25 (V): H 7.787 7.787 7.548 0.239 RESID 26 (P): HA 4.336 4.336 4.413 -0.077 RESID 26 (P): CA 63.279 63.279 63.439 -0.160 RESID 26 (P): CB 32.077 32.077 32.231 -0.154 RESID 27 (G): N 109.926 109.926 107.012 2.914 RESID 27 (G): C 175.169 175.169 173.262 1.907 RESID 27 (G): CA 45.042 45.042 44.979 0.063 RESID 27 (G): H 8.569 8.569 7.676 0.893 RESID 28 (D): N 122.592 122.592 118.563 4.029 RESID 28 (D): HA 4.231 4.231 4.743 -0.512 RESID 28 (D): C 176.602 176.602 175.301 1.301 RESID 28 (D): CA 56.402 56.402 54.037 2.365 RESID 28 (D): CB 40.912 40.912 41.956 -1.044 RESID 28 (D): H 8.214 8.214 8.370 -0.156 RESID 29 (D): N 117.500 117.500 122.329 -4.829 RESID 29 (D): HA 4.447 4.447 4.599 -0.152 RESID 29 (D): C 175.505 175.505 175.708 -0.203 RESID 29 (D): CA 55.266 55.266 54.585 0.681 RESID 29 (D): CB 41.225 41.225 39.380 1.845 RESID 29 (D): H 8.271 8.271 8.484 -0.213 RESID 30 (C): N 124.470 124.470 121.781 2.689 RESID 30 (C): HA 4.390 4.390 4.840 -0.450 RESID 30 (C): C 171.755 171.755 173.036 -1.281 RESID 30 (C): CA 57.676 57.676 55.011 2.666 RESID 30 (C): CB 29.154 29.154 28.660 0.494 RESID 30 (C): H 7.912 7.912 8.138 -0.226 RESID 31 (P): HA 4.687 4.687 4.608 0.079 RESID 31 (P): CA 62.875 62.875 62.763 0.112 RESID 31 (P): CB 33.984 33.984 32.508 1.476 RESID 32 (L): N 120.023 120.023 117.975 2.048 RESID 32 (L): HA 4.716 4.716 4.453 0.263 RESID 32 (L): C 176.300 176.300 175.262 1.038 RESID 32 (L): CA 53.921 53.921 53.955 -0.033 RESID 32 (L): CB 43.336 43.336 43.191 0.145 RESID 32 (L): H 8.580 8.580 8.030 0.550 RESID 33 (V): N 116.217 116.217 118.372 -2.155 RESID 33 (V): HA 4.663 4.663 4.498 0.165 RESID 33 (V): C 171.374 171.374 174.163 -2.789 RESID 33 (V): CA 60.449 60.449 60.192 0.257 RESID 33 (V): CB 36.448 36.448 34.958 1.490 RESID 33 (V): H 8.594 8.594 8.004 0.590 RESID 34 (W): N 122.711 122.711 125.664 -2.953 RESID 34 (W): HA 5.339 5.339 5.294 0.045 RESID 34 (W): C 176.770 176.770 175.804 0.966 RESID 34 (W): CA 57.267 57.267 56.060 1.207 RESID 34 (W): CB 33.780 33.780 33.642 0.138 RESID 34 (W): H 8.756 8.756 8.780 -0.024 RESID 35 (G): N 107.569 107.569 107.437 0.132 RESID 35 (G): C 177.397 177.397 173.921 3.476 RESID 35 (G): CA 44.070 44.070 44.101 -0.031 RESID 35 (G): H 8.857 8.857 8.487 0.370 RESID 36 (Q): N 122.723 122.723 118.144 4.579 RESID 36 (Q): HA 3.746 3.746 4.043 -0.297 RESID 36 (Q): C 176.445 176.445 175.876 0.569 RESID 36 (Q): CA 58.429 58.429 58.065 0.364 RESID 36 (Q): CB 27.631 27.631 28.330 -0.699 RESID 36 (Q): H 8.338 8.338 8.508 -0.170 RESID 37 (C): N 115.763 115.763 114.063 1.700 RESID 37 (C): HA 4.284 4.284 4.960 -0.676 RESID 37 (C): C 175.281 175.281 175.897 -0.616 RESID 37 (C): CA 58.395 58.395 55.602 2.793 RESID 37 (C): CB 31.143 31.143 31.430 -0.287 RESID 37 (C): H 7.622 7.622 7.404 0.218 RESID 38 (S): N 114.540 114.540 114.139 0.401 RESID 38 (S): HA 4.004 4.004 4.241 -0.237 RESID 38 (S): C 173.389 173.389 174.195 -0.806 RESID 38 (S): CA 62.285 62.285 59.986 2.299 RESID 38 (S): H 7.716 7.716 8.442 -0.726 RESID 39 (H): N 121.947 121.947 121.876 0.071 RESID 39 (H): HA 4.444 4.444 4.371 0.073 RESID 39 (H): C 172.326 172.326 174.020 -1.694 RESID 39 (H): CA 61.320 61.320 56.879 4.441 RESID 39 (H): CB 31.523 31.523 30.096 1.427 RESID 39 (H): H 7.829 7.829 7.615 0.214 RESID 40 (C): N 121.859 121.859 123.453 -1.594 RESID 40 (C): HA 4.609 4.609 4.501 0.108 RESID 40 (C): C 171.900 171.900 172.423 -0.523 RESID 40 (C): CA 55.791 55.791 55.524 0.267 RESID 40 (C): CB 28.964 28.964 28.038 0.926 RESID 40 (C): H 8.049 8.049 8.403 -0.354 RESID 41 (F): N 120.690 120.690 120.848 -0.158 RESID 41 (F): HA 5.177 5.177 4.703 0.474 RESID 41 (F): C 176.613 176.613 174.832 1.781 RESID 41 (F): CA 56.033 56.033 56.026 0.007 RESID 41 (F): CB 45.760 45.760 43.664 2.096 RESID 41 (F): H 8.368 8.368 8.358 0.010 RESID 42 (H): N 117.057 117.057 122.384 -5.327 RESID 42 (H): HA 4.669 4.669 4.394 0.275 RESID 42 (H): C 177.464 177.464 176.117 1.347 RESID 42 (H): CA 60.425 60.425 58.079 2.346 RESID 42 (H): CB 29.740 29.740 29.746 -0.006 RESID 42 (H): H 8.384 8.384 8.970 -0.586 RESID 43 (M): N 128.543 128.543 126.055 2.488 RESID 43 (M): HA 3.965 3.965 4.065 -0.100 RESID 43 (M): C 177.845 177.845 177.412 0.433 RESID 43 (M): CA 59.209 59.209 60.593 -1.384 RESID 43 (M): CB 33.009 33.009 32.702 0.307 RESID 43 (M): H 9.439 9.439 8.044 1.395 RESID 44 (H): N 116.500 116.500 117.270 -0.770 RESID 44 (H): HA 4.256 4.256 4.180 0.076 RESID 44 (H): C 178.405 178.405 177.680 0.725 RESID 44 (H): CA 58.793 58.793 58.962 -0.170 RESID 44 (H): CB 32.747 32.747 29.201 3.546 RESID 44 (H): H 9.747 9.747 8.054 1.693 RESID 45 (C): N 115.950 115.950 117.247 -1.297 RESID 45 (C): HA 4.000 4.000 4.088 -0.088 RESID 45 (C): C 177.957 177.957 176.924 1.033 RESID 45 (C): CA 62.923 62.923 64.085 -1.162 RESID 45 (C): CB 29.102 29.102 27.305 1.797 RESID 45 (C): H 6.845 6.845 8.129 -1.284 RESID 46 (I): N 119.362 119.362 120.760 -1.398 RESID 46 (I): HA 3.665 3.665 3.714 -0.049 RESID 46 (I): C 176.613 176.613 177.447 -0.834 RESID 46 (I): CA 60.242 60.242 64.561 -4.319 RESID 46 (I): CB 37.319 37.319 37.774 -0.455 RESID 46 (I): H 7.816 7.816 7.935 -0.119 RESID 47 (L): N 122.180 122.180 121.287 0.893 RESID 47 (L): HA 3.873 3.873 4.362 -0.489 RESID 47 (L): C 179.726 179.726 179.048 0.678 RESID 47 (L): CA 58.633 58.633 59.264 -0.631 RESID 47 (L): CB 41.123 41.123 41.985 -0.862 RESID 47 (L): H 8.266 8.266 8.766 -0.500 RESID 48 (K): N 118.251 118.251 118.644 -0.393 RESID 48 (K): HA 3.864 3.864 4.171 -0.307 RESID 48 (K): C 179.423 179.423 178.736 0.687 RESID 48 (K): CA 59.987 59.987 59.653 0.334 RESID 48 (K): CB 32.765 32.765 32.054 0.711 RESID 48 (K): H 7.147 7.147 8.567 -1.420 RESID 49 (W): N 120.745 120.745 120.831 -0.086 RESID 49 (W): HA 4.080 4.080 4.330 -0.250 RESID 49 (W): C 178.147 178.147 178.156 -0.009 RESID 49 (W): CA 60.545 60.545 60.633 -0.088 RESID 49 (W): CB 29.415 29.415 29.344 0.071 RESID 49 (W): H 7.709 7.709 8.083 -0.374 RESID 50 (L): N 117.236 117.236 117.047 0.189 RESID 50 (L): HA 3.605 3.605 3.557 0.048 RESID 50 (L): C 179.658 179.658 176.744 2.914 RESID 50 (L): CA 57.330 57.330 55.157 2.173 RESID 50 (L): CB 41.416 41.416 42.259 -0.843 RESID 50 (L): H 8.512 8.512 7.697 0.815 RESID 51 (H): N 115.650 115.650 117.129 -1.479 RESID 51 (H): HA 4.274 4.274 4.536 -0.262 RESID 51 (H): C 175.942 175.942 175.991 -0.049 RESID 51 (H): CA 57.320 57.320 57.788 -0.468 RESID 51 (H): CB 29.487 29.487 30.626 -1.139 RESID 51 (H): H 7.713 7.713 8.210 -0.497 RESID 52 (A): N 119.779 119.779 123.251 -3.472 RESID 52 (A): HA 4.023 4.023 4.238 -0.215 RESID 52 (A): C 177.834 177.834 177.614 0.220 RESID 52 (A): CA 52.865 52.865 53.785 -0.920 RESID 52 (A): CB 18.951 18.951 19.512 -0.562 RESID 52 (A): H 7.191 7.191 7.981 -0.790 RESID 53 (Q): N 117.047 117.047 117.922 -0.875 RESID 53 (Q): HA 3.933 3.933 4.542 -0.609 RESID 53 (Q): C 175.998 175.998 175.679 0.319 RESID 53 (Q): CA 55.482 55.482 54.355 1.127 RESID 53 (Q): CB 28.887 28.887 30.063 -1.176 RESID 53 (Q): H 7.317 7.317 8.300 -0.983 RESID 54 (Q): N 118.463 118.463 120.133 -1.670 RESID 54 (Q): HA 3.989 3.989 4.105 -0.116 RESID 54 (Q): C 176.300 176.300 176.288 0.012 RESID 54 (Q): CA 57.314 57.314 55.751 1.563 RESID 54 (Q): CB 28.823 28.823 28.330 0.493 RESID 54 (Q): H 7.949 7.949 8.536 -0.587 RESID 55 (V): N 116.755 116.755 114.243 2.512 RESID 55 (V): HA 3.884 3.884 3.891 -0.007 RESID 55 (V): C 175.774 175.774 175.556 0.218 RESID 55 (V): CA 63.210 63.210 62.162 1.048 RESID 55 (V): CB 32.870 32.870 32.023 0.848 RESID 55 (V): H 7.801 7.801 7.344 0.457 RESID 56 (Q): N 120.192 120.192 120.028 0.164 RESID 56 (Q): HA 4.117 4.117 4.271 -0.154 RESID 56 (Q): C 175.236 175.236 176.523 -1.287 RESID 56 (Q): CA 55.697 55.697 56.587 -0.890 RESID 56 (Q): CB 29.319 29.319 28.642 0.676 RESID 56 (Q): H 8.018 8.018 8.422 -0.404 RESID 57 (Q): N 121.276 121.276 121.085 0.191 RESID 57 (Q): HA 4.204 4.204 4.002 0.202 RESID 57 (Q): C 175.819 175.819 175.737 0.082 RESID 57 (Q): CA 55.617 55.617 56.264 -0.647 RESID 57 (Q): CB 29.094 29.094 28.364 0.730 RESID 57 (Q): H 8.471 8.471 8.572 -0.101 RESID 58 (H): N 120.001 120.001 118.270 1.731 RESID 58 (H): HA 5.174 5.174 4.479 0.695 RESID 58 (H): C 173.636 173.636 176.206 -2.570 RESID 58 (H): CA 54.353 54.353 57.749 -3.396 RESID 58 (H): CB 33.057 33.057 30.248 2.809 RESID 58 (H): H 8.366 8.366 7.887 0.479 RESID 59 (C): N 121.924 121.924 118.734 3.190 RESID 59 (C): HA 4.442 4.442 4.478 -0.036 RESID 59 (C): C 176.334 176.334 174.880 1.454 RESID 59 (C): CA 56.772 56.772 58.270 -1.498 RESID 59 (C): CB 32.642 32.642 27.741 4.902 RESID 59 (C): H 9.035 9.035 8.302 0.733 RESID 60 (P): HA 3.813 3.813 4.490 -0.677 RESID 60 (P): CA 64.661 64.661 64.708 -0.047 RESID 60 (P): CB 30.659 30.659 31.138 -0.479 RESID 61 (M): N 117.676 117.676 116.692 0.984 RESID 61 (M): HA 4.317 4.317 4.468 -0.151 RESID 61 (M): C 177.117 177.117 175.564 1.553 RESID 61 (M): CA 56.408 56.408 56.672 -0.264 RESID 61 (M): CB 32.551 32.551 33.311 -0.760 RESID 61 (M): H 9.135 9.135 7.594 1.541 RESID 62 (C): N 117.214 117.214 119.546 -2.332 RESID 62 (C): HA 4.874 4.874 4.544 0.330 RESID 62 (C): C 175.740 175.740 176.029 -0.289 RESID 62 (C): CA 58.273 58.273 58.220 0.053 RESID 62 (C): CB 32.776 32.776 29.387 3.389 RESID 62 (C): H 8.011 8.011 7.768 0.243 RESID 63 (R): N 116.555 116.555 119.830 -3.275 RESID 63 (R): HA 3.925 3.925 4.171 -0.246 RESID 63 (R): C 175.326 175.326 175.835 -0.509 RESID 63 (R): CA 58.073 58.073 56.718 1.355 RESID 63 (R): CB 27.136 27.136 29.982 -2.846 RESID 63 (R): H 8.086 8.086 8.412 -0.326 RESID 64 (Q): N 118.932 118.932 119.369 -0.437 RESID 64 (Q): HA 4.259 4.259 4.362 -0.103 RESID 64 (Q): C 176.054 176.054 175.943 0.111 RESID 64 (Q): CA 56.316 56.316 55.048 1.268 RESID 64 (Q): CB 30.083 30.083 28.893 1.190 RESID 64 (Q): H 8.003 8.003 7.964 0.039 RESID 65 (E): N 122.038 122.038 122.692 -0.654 RESID 65 (E): HA 4.003 4.003 3.960 0.043 RESID 65 (E): C 176.781 176.781 176.599 0.182 RESID 65 (E): CA 57.682 57.682 57.023 0.659 RESID 65 (E): CB 29.900 29.900 29.782 0.118 RESID 65 (E): H 8.657 8.657 8.764 -0.107 RESID 66 (W): N 125.730 125.730 127.519 -1.789 RESID 66 (W): HA 4.404 4.404 4.312 0.092 RESID 66 (W): C 175.460 175.460 175.071 0.389 RESID 66 (W): CA 57.625 57.625 57.594 0.030 RESID 66 (W): CB 29.358 29.358 30.033 -0.675 RESID 66 (W): H 8.499 8.499 8.070 0.429 RESID 67 (K): N 127.396 127.396 127.307 0.089 RESID 67 (K): HA 4.018 4.018 4.032 -0.014 RESID 67 (K): C 175.180 175.180 175.130 0.050 RESID 67 (K): CA 54.514 54.514 53.570 0.944 RESID 67 (K): CB 36.231 36.231 35.064 1.167 RESID 67 (K): H 6.930 6.930 8.480 -1.550 RESID 68 (F): N 121.511 121.511 125.402 -3.891 RESID 68 (F): HA 4.108 4.108 3.986 0.122 RESID 68 (F): C 176.613 176.613 175.368 1.245 RESID 68 (F): CA 59.961 59.961 57.829 2.132 RESID 68 (F): CB 39.262 39.262 37.474 1.788 RESID 68 (F): H 8.430 8.430 8.475 -0.045 RESID 69 (K): N 124.210 124.210 121.874 2.336 RESID 69 (K): HA 3.995 3.995 4.028 -0.033 RESID 69 (K): C 175.651 175.651 176.034 -0.383 RESID 69 (K): CA 57.320 57.320 57.516 -0.196 RESID 69 (K): CB 33.361 33.361 33.588 -0.227 RESID 69 (K): H 8.738 8.738 8.104 0.634 N HA C CA CB H RESID 3 (V): -2.192 0.062 0.609 0.101 1.505 0.478 RESID 4 (A): -4.336 -0.227 0.651 0.301 0.059 -0.111 RESID 5 (N): -4.933 -0.240 1.058 0.408 -0.728 -0.449 RESID 6 (D): -1.825 -0.185 0.547 1.508 -0.120 -0.499 RESID 7 (E): 1.180 -0.276 -0.108 1.406 2.469 -0.220 RESID 8 (N): 2.218 -0.094 -1.679 0.035 0.137 0.227 RESID 9 (C): 2.755 0.079 1.946 -1.289 2.442 0.017 RESID 10 (G): 5.983 ----- -0.523 1.256 ----- 1.403 RESID 11 (I): -1.076 -0.241 -0.453 0.229 0.456 0.738 RESID 12 (C): 0.405 -0.184 1.968 2.125 1.865 -0.010 RESID 13 (R): -0.283 -0.265 0.182 1.134 -0.547 -0.311 RESID 14 (M): 0.198 0.095 0.381 -0.019 0.042 1.092 RESID 15 (A): -6.490 0.180 1.872 0.409 0.316 -0.334 RESID 16 (F): -1.800 -0.057 -0.145 -0.484 -0.096 -0.059 RESID 17 (N): -4.244 -0.229 0.436 -0.478 -1.443 -0.210 RESID 18 (G): 0.503 ----- 0.475 -0.317 ----- -0.353 RESID 19 (C): -1.421 -0.117 -0.769 -0.094 0.185 -0.080 RESID 20 (C): 2.918 -0.411 -0.483 0.154 0.424 -0.143 RESID 21 (P): ----- -0.314 ----- 1.086 0.731 ----- RESID 22 (D): -2.205 0.119 0.032 -0.660 1.813 0.056 RESID 23 (C): 4.953 0.003 0.653 1.602 3.619 -0.854 RESID 24 (K): -10.173 -0.117 1.071 1.493 2.237 -0.137 RESID 25 (V): 3.151 0.456 -1.338 -2.568 2.497 0.239 RESID 26 (P): ----- -0.077 ----- -0.160 -0.154 ----- RESID 27 (G): 2.914 ----- 1.907 0.063 ----- 0.893 RESID 28 (D): 4.029 -0.512 1.301 2.365 -1.044 -0.156 RESID 29 (D): -4.829 -0.152 -0.203 0.681 1.845 -0.213 RESID 30 (C): 2.689 -0.450 -1.281 2.666 0.494 -0.226 RESID 31 (P): ----- 0.079 ----- 0.112 1.476 ----- RESID 32 (L): 2.048 0.263 1.038 -0.033 0.145 0.550 RESID 33 (V): -2.155 0.165 -2.789 0.257 1.490 0.590 RESID 34 (W): -2.953 0.045 0.966 1.207 0.138 -0.024 RESID 35 (G): 0.132 ----- 3.476 -0.031 ----- 0.370 RESID 36 (Q): 4.579 -0.297 0.569 0.364 -0.699 -0.170 RESID 37 (C): 1.700 -0.676 -0.616 2.793 -0.287 0.218 RESID 38 (S): 0.401 -0.237 -0.806 2.299 ----- -0.726 RESID 39 (H): 0.071 0.073 -1.694 4.441 1.427 0.214 RESID 40 (C): -1.594 0.108 -0.523 0.267 0.926 -0.354 RESID 41 (F): -0.158 0.474 1.781 0.007 2.096 0.010 RESID 42 (H): -5.327 0.275 1.347 2.346 -0.006 -0.586 RESID 43 (M): 2.488 -0.100 0.433 -1.384 0.307 1.395 RESID 44 (H): -0.770 0.076 0.725 -0.170 3.546 1.693 RESID 45 (C): -1.297 -0.088 1.033 -1.162 1.797 -1.284 RESID 46 (I): -1.398 -0.049 -0.834 -4.319 -0.455 -0.119 RESID 47 (L): 0.893 -0.489 0.678 -0.631 -0.862 -0.500 RESID 48 (K): -0.393 -0.307 0.687 0.334 0.711 -1.420 RESID 49 (W): -0.086 -0.250 -0.009 -0.088 0.071 -0.374 RESID 50 (L): 0.189 0.048 2.914 2.173 -0.843 0.815 RESID 51 (H): -1.479 -0.262 -0.049 -0.468 -1.139 -0.497 RESID 52 (A): -3.472 -0.215 0.220 -0.920 -0.562 -0.790 RESID 53 (Q): -0.875 -0.609 0.319 1.127 -1.176 -0.983 RESID 54 (Q): -1.670 -0.116 0.012 1.563 0.493 -0.587 RESID 55 (V): 2.512 -0.007 0.218 1.048 0.848 0.457 RESID 56 (Q): 0.164 -0.154 -1.287 -0.890 0.676 -0.404 RESID 57 (Q): 0.191 0.202 0.082 -0.647 0.730 -0.101 RESID 58 (H): 1.731 0.695 -2.570 -3.396 2.809 0.479 RESID 59 (C): 3.190 -0.036 1.454 -1.498 4.902 0.733 RESID 60 (P): ----- -0.677 ----- -0.047 -0.479 ----- RESID 61 (M): 0.984 -0.151 1.553 -0.264 -0.760 1.541 RESID 62 (C): -2.332 0.330 -0.289 0.053 3.389 0.243 RESID 63 (R): -3.275 -0.246 -0.509 1.355 -2.846 -0.326 RESID 64 (Q): -0.437 -0.103 0.111 1.268 1.190 0.039 RESID 65 (E): -0.654 0.043 0.182 0.659 0.118 -0.107 RESID 66 (W): -1.789 0.092 0.389 0.030 -0.675 0.429 RESID 67 (K): 0.089 -0.014 0.050 0.944 1.167 -1.550 RESID 68 (F): -3.891 0.122 1.245 2.132 1.788 -0.045 RESID 69 (K): 2.336 -0.033 -0.383 -0.196 -0.227 0.634 DATA CS_STAT_INFO N RMS: 2.921 ppm Count: 63 Average Difference: 0.384 +/- 2.919 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 72 Average Difference: 0.127 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 1.175 ppm Count: 63 Average Difference: -0.274 +/- 1.152 ppm DATA CS_STAT_INFO CA RMS: 1.426 ppm Count: 68 Average Difference: -0.353 +/- 1.392 ppm DATA CS_STAT_INFO CB RMS: 1.537 ppm Count: 63 Average Difference: -0.650 +/- 1.404 ppm DATA CS_STAT_INFO HN RMS: 0.654 ppm Count: 63 Average Difference: -0.004 +/- 0.659 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.417 4.417 4.740 -0.323 RESID 2 (S): CA 58.322 58.322 58.564 -0.242 RESID 2 (S): CB 64.169 64.169 63.243 0.925 RESID 3 (V): N 121.214 121.214 125.189 -3.975 RESID 3 (V): HA 4.046 4.046 4.212 -0.166 RESID 3 (V): C 175.879 175.879 175.285 0.594 RESID 3 (V): CA 62.138 62.138 61.860 0.278 RESID 3 (V): CB 32.958 32.958 30.496 2.462 RESID 3 (V): H 8.170 8.170 8.222 -0.052 RESID 4 (A): N 127.312 127.312 129.175 -1.863 RESID 4 (A): HA 4.197 4.197 4.354 -0.157 RESID 4 (A): C 177.497 177.497 176.783 0.714 RESID 4 (A): CA 52.439 52.439 51.936 0.503 RESID 4 (A): CB 19.424 19.424 18.273 1.151 RESID 4 (A): H 8.294 8.294 8.360 -0.066 RESID 5 (N): N 117.674 117.674 123.135 -5.461 RESID 5 (N): HA 4.565 4.565 4.752 -0.187 RESID 5 (N): C 175.048 175.048 174.766 0.282 RESID 5 (N): CA 53.725 53.725 53.170 0.555 RESID 5 (N): CB 39.197 39.197 39.087 0.109 RESID 5 (N): H 8.252 8.252 8.119 0.133 RESID 6 (D): N 119.896 119.896 123.972 -4.076 RESID 6 (D): HA 4.520 4.520 4.696 -0.176 RESID 6 (D): C 176.269 176.269 175.908 0.361 RESID 6 (D): CA 54.497 54.497 53.579 0.918 RESID 6 (D): CB 41.104 41.104 41.349 -0.245 RESID 6 (D): H 8.215 8.215 8.553 -0.338 RESID 7 (E): N 119.101 119.101 116.983 2.118 RESID 7 (E): HA 4.243 4.243 4.512 -0.269 RESID 7 (E): C 175.006 175.006 175.080 -0.074 RESID 7 (E): CA 56.689 56.689 55.864 0.825 RESID 7 (E): CB 30.379 30.379 29.217 1.162 RESID 7 (E): H 8.065 8.065 8.364 -0.299 RESID 8 (N): N 116.852 116.852 115.148 1.704 RESID 8 (N): HA 4.158 4.158 4.342 -0.184 RESID 8 (N): C 172.706 172.706 174.142 -1.436 RESID 8 (N): CA 51.165 51.165 51.830 -0.665 RESID 8 (N): CB 40.702 40.702 41.019 -0.317 RESID 8 (N): H 7.505 7.505 7.492 0.013 RESID 9 (C): N 122.855 122.855 120.032 2.823 RESID 9 (C): HA 3.794 3.794 3.701 0.093 RESID 9 (C): C 178.370 178.370 176.484 1.886 RESID 9 (C): CA 59.552 59.552 60.603 -1.051 RESID 9 (C): CB 31.526 31.526 28.855 2.671 RESID 9 (C): H 7.614 7.614 7.641 -0.027 RESID 10 (G): N 117.295 117.295 109.545 7.750 RESID 10 (G): C 174.111 174.111 174.927 -0.816 RESID 10 (G): CA 46.967 46.967 45.720 1.247 RESID 10 (G): H 9.235 9.235 7.923 1.312 RESID 11 (I): N 119.811 119.811 121.131 -1.320 RESID 11 (I): HA 3.809 3.809 3.997 -0.188 RESID 11 (I): C 176.121 176.121 176.626 -0.505 RESID 11 (I): CA 64.041 64.041 64.030 0.011 RESID 11 (I): CB 39.411 39.411 38.778 0.633 RESID 11 (I): H 8.285 8.285 8.013 0.272 RESID 12 (C): N 116.728 116.728 115.509 1.219 RESID 12 (C): HA 4.576 4.576 4.746 -0.170 RESID 12 (C): C 175.975 175.975 174.002 1.973 RESID 12 (C): CA 59.225 59.225 56.857 2.368 RESID 12 (C): CB 32.246 32.246 30.450 1.796 RESID 12 (C): H 7.607 7.607 7.535 0.072 RESID 13 (R): N 116.073 116.073 116.524 -0.451 RESID 13 (R): HA 3.742 3.742 3.926 -0.184 RESID 13 (R): C 174.979 174.979 174.831 0.148 RESID 13 (R): CA 57.636 57.636 56.741 0.895 RESID 13 (R): CB 26.326 26.326 26.961 -0.635 RESID 13 (R): H 7.987 7.987 8.294 -0.307 RESID 14 (M): N 119.313 119.313 119.215 0.098 RESID 14 (M): HA 4.547 4.547 4.399 0.148 RESID 14 (M): C 176.143 176.143 175.797 0.346 RESID 14 (M): CA 54.208 54.208 54.652 -0.444 RESID 14 (M): CB 33.951 33.951 33.935 0.015 RESID 14 (M): H 8.624 8.624 7.487 1.137 RESID 15 (A): N 122.683 122.683 128.457 -5.774 RESID 15 (A): HA 4.272 4.272 4.070 0.202 RESID 15 (A): C 180.117 180.117 178.164 1.953 RESID 15 (A): CA 52.346 52.346 51.884 0.462 RESID 15 (A): CB 19.487 19.487 19.168 0.319 RESID 15 (A): H 7.965 7.965 8.229 -0.264 RESID 16 (F): N 119.313 119.313 121.511 -2.198 RESID 16 (F): HA 4.041 4.041 4.065 -0.024 RESID 16 (F): C 176.423 176.423 176.456 -0.033 RESID 16 (F): CA 59.130 59.130 59.584 -0.454 RESID 16 (F): CB 38.390 38.390 38.519 -0.129 RESID 16 (F): H 8.095 8.095 8.136 -0.041 RESID 17 (N): N 112.313 112.313 115.718 -3.405 RESID 17 (N): HA 4.636 4.636 4.928 -0.292 RESID 17 (N): C 175.337 175.337 175.261 0.076 RESID 17 (N): CA 52.961 52.961 53.207 -0.246 RESID 17 (N): CB 37.174 37.174 38.531 -1.357 RESID 17 (N): H 7.823 7.823 8.181 -0.358 RESID 18 (G): N 107.742 107.742 107.887 -0.145 RESID 18 (G): C 173.759 173.759 173.198 0.561 RESID 18 (G): CA 44.464 44.464 44.455 0.009 RESID 18 (G): H 7.579 7.579 8.003 -0.424 RESID 19 (C): N 117.050 117.050 118.129 -1.079 RESID 19 (C): HA 4.571 4.571 4.765 -0.194 RESID 19 (C): C 174.039 174.039 174.544 -0.505 RESID 19 (C): CA 58.433 58.433 57.152 1.281 RESID 19 (C): CB 30.681 30.681 29.448 1.233 RESID 19 (C): H 8.198 8.198 8.284 -0.086 RESID 20 (C): N 123.923 123.923 117.747 6.176 RESID 20 (C): HA 4.011 4.011 4.718 -0.707 RESID 20 (C): C 173.736 173.736 172.938 0.798 RESID 20 (C): CA 57.999 57.999 55.135 2.864 RESID 20 (C): CB 28.205 28.205 27.805 0.400 RESID 20 (C): H 8.466 8.466 8.209 0.257 RESID 21 (P): HA 4.029 4.029 4.223 -0.194 RESID 21 (P): CA 65.426 65.426 64.258 1.168 RESID 21 (P): CB 32.801 32.801 31.754 1.047 RESID 22 (D): N 117.053 117.053 119.541 -2.488 RESID 22 (D): HA 4.505 4.505 4.368 0.137 RESID 22 (D): C 176.501 176.501 175.966 0.535 RESID 22 (D): CA 55.017 55.017 56.601 -1.584 RESID 22 (D): CB 42.522 42.522 40.429 2.093 RESID 22 (D): H 8.395 8.395 8.677 -0.282 RESID 23 (C): N 123.353 123.353 118.185 5.168 RESID 23 (C): HA 4.293 4.293 4.574 -0.281 RESID 23 (C): C 175.214 175.214 173.342 1.872 RESID 23 (C): CA 61.633 61.633 58.697 2.936 RESID 23 (C): CB 31.542 31.542 29.009 2.533 RESID 23 (C): H 7.246 7.246 7.842 -0.596 RESID 24 (K): N 117.539 117.539 127.964 -10.425 RESID 24 (K): HA 4.230 4.230 4.593 -0.363 RESID 24 (K): C 177.106 177.106 174.886 2.220 RESID 24 (K): CA 56.921 56.921 55.680 1.241 RESID 24 (K): CB 34.615 34.615 33.220 1.395 RESID 24 (K): H 8.173 8.173 8.598 -0.425 RESID 25 (V): N 120.661 120.661 125.460 -4.799 RESID 25 (V): HA 4.429 4.429 4.399 0.030 RESID 25 (V): C 174.027 174.027 174.980 -0.953 RESID 25 (V): CA 59.934 59.934 60.139 -0.205 RESID 25 (V): CB 33.507 33.507 34.964 -1.457 RESID 25 (V): H 7.787 7.787 8.245 -0.458 RESID 26 (P): HA 4.336 4.336 4.561 -0.225 RESID 26 (P): CA 63.279 63.279 64.179 -0.900 RESID 26 (P): CB 32.077 32.077 32.280 -0.203 RESID 27 (G): N 109.926 109.926 106.618 3.308 RESID 27 (G): C 175.169 175.169 173.910 1.259 RESID 27 (G): CA 45.042 45.042 45.037 0.005 RESID 27 (G): H 8.569 8.569 8.239 0.330 RESID 28 (D): N 122.592 122.592 121.377 1.215 RESID 28 (D): HA 4.231 4.231 4.739 -0.508 RESID 28 (D): C 176.602 176.602 175.932 0.670 RESID 28 (D): CA 56.402 56.402 53.957 2.445 RESID 28 (D): CB 40.912 40.912 42.161 -1.249 RESID 28 (D): H 8.214 8.214 7.642 0.572 RESID 29 (D): N 117.500 117.500 119.160 -1.660 RESID 29 (D): HA 4.447 4.447 4.274 0.173 RESID 29 (D): C 175.505 175.505 175.621 -0.116 RESID 29 (D): CA 55.266 55.266 55.004 0.262 RESID 29 (D): CB 41.225 41.225 38.686 2.539 RESID 29 (D): H 8.271 8.271 8.394 -0.123 RESID 30 (C): N 124.470 124.470 117.935 6.535 RESID 30 (C): HA 4.390 4.390 4.347 0.043 RESID 30 (C): C 171.755 171.755 174.416 -2.661 RESID 30 (C): CA 57.676 57.676 59.336 -1.660 RESID 30 (C): CB 29.154 29.154 26.721 2.433 RESID 30 (C): H 7.912 7.912 8.252 -0.340 RESID 31 (P): HA 4.687 4.687 4.429 0.258 RESID 31 (P): CA 62.875 62.875 62.901 -0.026 RESID 31 (P): CB 33.984 33.984 32.437 1.547 RESID 32 (L): N 120.023 120.023 114.343 5.680 RESID 32 (L): HA 4.716 4.716 4.615 0.101 RESID 32 (L): C 176.300 176.300 174.606 1.694 RESID 32 (L): CA 53.921 53.921 53.389 0.532 RESID 32 (L): CB 43.336 43.336 44.818 -1.482 RESID 32 (L): H 8.580 8.580 7.868 0.712 RESID 33 (V): N 116.217 116.217 118.429 -2.212 RESID 33 (V): HA 4.663 4.663 4.524 0.139 RESID 33 (V): C 171.374 171.374 173.921 -2.547 RESID 33 (V): CA 60.449 60.449 60.237 0.212 RESID 33 (V): CB 36.448 36.448 35.569 0.879 RESID 33 (V): H 8.594 8.594 7.988 0.606 RESID 34 (W): N 122.711 122.711 125.985 -3.274 RESID 34 (W): HA 5.339 5.339 5.081 0.258 RESID 34 (W): C 176.770 176.770 175.586 1.184 RESID 34 (W): CA 57.267 57.267 55.989 1.278 RESID 34 (W): CB 33.780 33.780 33.453 0.327 RESID 34 (W): H 8.756 8.756 8.837 -0.081 RESID 35 (G): N 107.569 107.569 107.763 -0.194 RESID 35 (G): C 177.397 177.397 173.916 3.481 RESID 35 (G): CA 44.070 44.070 44.197 -0.127 RESID 35 (G): H 8.857 8.857 8.492 0.365 RESID 36 (Q): N 122.723 122.723 118.457 4.266 RESID 36 (Q): HA 3.746 3.746 4.118 -0.372 RESID 36 (Q): C 176.445 176.445 176.153 0.292 RESID 36 (Q): CA 58.429 58.429 57.951 0.478 RESID 36 (Q): CB 27.631 27.631 28.195 -0.563 RESID 36 (Q): H 8.338 8.338 8.580 -0.242 RESID 37 (C): N 115.763 115.763 114.372 1.391 RESID 37 (C): HA 4.284 4.284 4.928 -0.644 RESID 37 (C): C 175.281 175.281 175.632 -0.351 RESID 37 (C): CA 58.395 58.395 54.788 3.607 RESID 37 (C): CB 31.143 31.143 31.077 0.066 RESID 37 (C): H 7.622 7.622 7.726 -0.104 RESID 38 (S): N 114.540 114.540 114.729 -0.189 RESID 38 (S): HA 4.004 4.004 4.198 -0.194 RESID 38 (S): C 173.389 173.389 174.511 -1.122 RESID 38 (S): CA 62.285 62.285 60.235 2.050 RESID 38 (S): H 7.716 7.716 8.525 -0.809 RESID 39 (H): N 121.947 121.947 122.637 -0.690 RESID 39 (H): HA 4.444 4.444 4.399 0.045 RESID 39 (H): C 172.326 172.326 173.852 -1.526 RESID 39 (H): CA 61.320 61.320 56.642 4.678 RESID 39 (H): CB 31.523 31.523 29.581 1.942 RESID 39 (H): H 7.829 7.829 7.574 0.255 RESID 40 (C): N 121.859 121.859 123.941 -2.082 RESID 40 (C): HA 4.609 4.609 4.405 0.204 RESID 40 (C): C 171.900 171.900 172.251 -0.351 RESID 40 (C): CA 55.791 55.791 55.362 0.429 RESID 40 (C): CB 28.964 28.964 27.125 1.839 RESID 40 (C): H 8.049 8.049 8.675 -0.626 RESID 41 (F): N 120.690 120.690 120.762 -0.072 RESID 41 (F): HA 5.177 5.177 4.721 0.456 RESID 41 (F): C 176.613 176.613 174.961 1.652 RESID 41 (F): CA 56.033 56.033 56.168 -0.135 RESID 41 (F): CB 45.760 45.760 43.507 2.253 RESID 41 (F): H 8.368 8.368 8.381 -0.013 RESID 42 (H): N 117.057 117.057 122.781 -5.724 RESID 42 (H): HA 4.669 4.669 4.384 0.285 RESID 42 (H): C 177.464 177.464 176.579 0.885 RESID 42 (H): CA 60.425 60.425 58.063 2.362 RESID 42 (H): CB 29.740 29.740 29.787 -0.047 RESID 42 (H): H 8.384 8.384 8.779 -0.395 RESID 43 (M): N 128.543 128.543 125.569 2.974 RESID 43 (M): HA 3.965 3.965 4.009 -0.044 RESID 43 (M): C 177.845 177.845 177.573 0.272 RESID 43 (M): CA 59.209 59.209 60.618 -1.409 RESID 43 (M): CB 33.009 33.009 32.758 0.251 RESID 43 (M): H 9.439 9.439 8.516 0.923 RESID 44 (H): N 116.500 116.500 117.574 -1.074 RESID 44 (H): HA 4.256 4.256 4.196 0.060 RESID 44 (H): C 178.405 178.405 177.935 0.470 RESID 44 (H): CA 58.793 58.793 59.230 -0.437 RESID 44 (H): CB 32.747 32.747 28.878 3.869 RESID 44 (H): H 9.747 9.747 7.895 1.852 RESID 45 (C): N 115.950 115.950 117.612 -1.662 RESID 45 (C): HA 4.000 4.000 4.125 -0.125 RESID 45 (C): C 177.957 177.957 176.997 0.960 RESID 45 (C): CA 62.923 62.923 63.810 -0.887 RESID 45 (C): CB 29.102 29.102 26.830 2.272 RESID 45 (C): H 6.845 6.845 8.111 -1.266 RESID 46 (I): N 119.362 119.362 121.515 -2.153 RESID 46 (I): HA 3.665 3.665 3.712 -0.047 RESID 46 (I): C 176.613 176.613 177.532 -0.919 RESID 46 (I): CA 60.242 60.242 64.444 -4.202 RESID 46 (I): CB 37.319 37.319 37.695 -0.376 RESID 46 (I): H 7.816 7.816 8.005 -0.189 RESID 47 (L): N 122.180 122.180 120.650 1.530 RESID 47 (L): HA 3.873 3.873 4.116 -0.243 RESID 47 (L): C 179.726 179.726 178.946 0.780 RESID 47 (L): CA 58.633 58.633 59.141 -0.508 RESID 47 (L): CB 41.123 41.123 41.901 -0.778 RESID 47 (L): H 8.266 8.266 8.625 -0.359 RESID 48 (K): N 118.251 118.251 118.609 -0.358 RESID 48 (K): HA 3.864 3.864 4.229 -0.365 RESID 48 (K): C 179.423 179.423 178.643 0.780 RESID 48 (K): CA 59.987 59.987 59.711 0.276 RESID 48 (K): CB 32.765 32.765 31.951 0.814 RESID 48 (K): H 7.147 7.147 8.601 -1.454 RESID 49 (W): N 120.745 120.745 119.924 0.821 RESID 49 (W): HA 4.080 4.080 4.333 -0.253 RESID 49 (W): C 178.147 178.147 176.805 1.342 RESID 49 (W): CA 60.545 60.545 60.324 0.221 RESID 49 (W): CB 29.415 29.415 28.868 0.547 RESID 49 (W): H 7.709 7.709 7.501 0.208 RESID 50 (L): N 117.236 117.236 116.483 0.753 RESID 50 (L): HA 3.605 3.605 3.640 -0.035 RESID 50 (L): C 179.658 179.658 176.687 2.971 RESID 50 (L): CA 57.330 57.330 54.784 2.546 RESID 50 (L): CB 41.416 41.416 42.521 -1.105 RESID 50 (L): H 8.512 8.512 7.812 0.700 RESID 51 (H): N 115.650 115.650 117.669 -2.019 RESID 51 (H): HA 4.274 4.274 4.477 -0.203 RESID 51 (H): C 175.942 175.942 176.119 -0.177 RESID 51 (H): CA 57.320 57.320 57.563 -0.243 RESID 51 (H): CB 29.487 29.487 30.393 -0.906 RESID 51 (H): H 7.713 7.713 8.302 -0.589 RESID 52 (A): N 119.779 119.779 120.606 -0.827 RESID 52 (A): HA 4.023 4.023 4.441 -0.418 RESID 52 (A): C 177.834 177.834 176.341 1.493 RESID 52 (A): CA 52.865 52.865 52.650 0.215 RESID 52 (A): CB 18.951 18.951 19.892 -0.941 RESID 52 (A): H 7.191 7.191 7.834 -0.643 RESID 53 (Q): N 117.047 117.047 118.487 -1.440 RESID 53 (Q): HA 3.933 3.933 4.423 -0.490 RESID 53 (Q): C 175.998 175.998 175.122 0.876 RESID 53 (Q): CA 55.482 55.482 54.908 0.574 RESID 53 (Q): CB 28.887 28.887 30.474 -1.587 RESID 53 (Q): H 7.317 7.317 7.129 0.188 RESID 54 (Q): N 118.463 118.463 122.725 -4.262 RESID 54 (Q): HA 3.989 3.989 4.443 -0.454 RESID 54 (Q): C 176.300 176.300 175.105 1.195 RESID 54 (Q): CA 57.314 57.314 55.708 1.606 RESID 54 (Q): CB 28.823 28.823 28.588 0.235 RESID 54 (Q): H 7.949 7.949 8.675 -0.726 RESID 55 (V): N 116.755 116.755 119.163 -2.408 RESID 55 (V): HA 3.884 3.884 4.104 -0.220 RESID 55 (V): C 175.774 175.774 176.010 -0.236 RESID 55 (V): CA 63.210 63.210 62.599 0.611 RESID 55 (V): CB 32.870 32.870 32.731 0.139 RESID 55 (V): H 7.801 7.801 7.595 0.206 RESID 56 (Q): N 120.192 120.192 119.859 0.333 RESID 56 (Q): HA 4.117 4.117 4.639 -0.522 RESID 56 (Q): C 175.236 175.236 175.771 -0.535 RESID 56 (Q): CA 55.697 55.697 55.127 0.570 RESID 56 (Q): CB 29.319 29.319 29.332 -0.013 RESID 56 (Q): H 8.018 8.018 8.435 -0.417 RESID 57 (Q): N 121.276 121.276 120.466 0.810 RESID 57 (Q): HA 4.204 4.204 4.213 -0.009 RESID 57 (Q): C 175.819 175.819 175.472 0.347 RESID 57 (Q): CA 55.617 55.617 55.688 -0.071 RESID 57 (Q): CB 29.094 29.094 29.384 -0.290 RESID 57 (Q): H 8.471 8.471 8.697 -0.226 RESID 58 (H): N 120.001 120.001 119.882 0.119 RESID 58 (H): HA 5.174 5.174 4.328 0.846 RESID 58 (H): C 173.636 173.636 175.979 -2.343 RESID 58 (H): CA 54.353 54.353 57.488 -3.135 RESID 58 (H): CB 33.057 33.057 29.415 3.642 RESID 58 (H): H 8.366 8.366 7.883 0.483 RESID 59 (C): N 121.924 121.924 122.534 -0.610 RESID 59 (C): HA 4.442 4.442 3.986 0.456 RESID 59 (C): C 176.334 176.334 174.890 1.444 RESID 59 (C): CA 56.772 56.772 60.213 -3.441 RESID 59 (C): CB 32.642 32.642 27.463 5.179 RESID 59 (C): H 9.035 9.035 8.379 0.656 RESID 60 (P): HA 3.813 3.813 4.244 -0.431 RESID 60 (P): CA 64.661 64.661 64.796 -0.135 RESID 60 (P): CB 30.659 30.659 31.279 -0.620 RESID 61 (M): N 117.676 117.676 116.879 0.797 RESID 61 (M): HA 4.317 4.317 4.336 -0.019 RESID 61 (M): C 177.117 177.117 175.748 1.369 RESID 61 (M): CA 56.408 56.408 56.739 -0.331 RESID 61 (M): CB 32.551 32.551 33.096 -0.545 RESID 61 (M): H 9.135 9.135 7.452 1.683 RESID 62 (C): N 117.214 117.214 117.117 0.097 RESID 62 (C): HA 4.874 4.874 4.478 0.396 RESID 62 (C): C 175.740 175.740 175.072 0.668 RESID 62 (C): CA 58.273 58.273 58.849 -0.576 RESID 62 (C): CB 32.776 32.776 28.756 4.020 RESID 62 (C): H 8.011 8.011 7.941 0.070 RESID 63 (R): N 116.555 116.555 119.473 -2.918 RESID 63 (R): HA 3.925 3.925 4.467 -0.542 RESID 63 (R): C 175.326 175.326 174.877 0.449 RESID 63 (R): CA 58.073 58.073 55.294 2.779 RESID 63 (R): CB 27.136 27.136 30.414 -3.278 RESID 63 (R): H 8.086 8.086 8.344 -0.258 RESID 64 (Q): N 118.932 118.932 117.749 1.183 RESID 64 (Q): HA 4.259 4.259 4.639 -0.380 RESID 64 (Q): C 176.054 176.054 175.545 0.509 RESID 64 (Q): CA 56.316 56.316 54.416 1.900 RESID 64 (Q): CB 30.083 30.083 31.421 -1.337 RESID 64 (Q): H 8.003 8.003 7.881 0.122 RESID 65 (E): N 122.038 122.038 121.958 0.080 RESID 65 (E): HA 4.003 4.003 4.155 -0.152 RESID 65 (E): C 176.781 176.781 175.941 0.840 RESID 65 (E): CA 57.682 57.682 56.528 1.154 RESID 65 (E): CB 29.900 29.900 28.852 1.048 RESID 65 (E): H 8.657 8.657 8.704 -0.047 RESID 66 (W): N 125.730 125.730 127.265 -1.535 RESID 66 (W): HA 4.404 4.404 4.221 0.183 RESID 66 (W): C 175.460 175.460 175.320 0.140 RESID 66 (W): CA 57.625 57.625 57.558 0.067 RESID 66 (W): CB 29.358 29.358 29.874 -0.516 RESID 66 (W): H 8.499 8.499 8.128 0.371 RESID 67 (K): N 127.396 127.396 127.252 0.144 RESID 67 (K): HA 4.018 4.018 4.075 -0.057 RESID 67 (K): C 175.180 175.180 174.807 0.373 RESID 67 (K): CA 54.514 54.514 54.165 0.349 RESID 67 (K): CB 36.231 36.231 35.043 1.188 RESID 67 (K): H 6.930 6.930 8.597 -1.667 RESID 68 (F): N 121.511 121.511 125.393 -3.882 RESID 68 (F): HA 4.108 4.108 4.014 0.094 RESID 68 (F): C 176.613 176.613 175.483 1.130 RESID 68 (F): CA 59.961 59.961 57.861 2.100 RESID 68 (F): CB 39.262 39.262 37.456 1.806 RESID 68 (F): H 8.430 8.430 8.494 -0.064 RESID 69 (K): N 124.210 124.210 122.172 2.038 RESID 69 (K): HA 3.995 3.995 4.075 -0.080 RESID 69 (K): C 175.651 175.651 176.194 -0.543 RESID 69 (K): CA 57.320 57.320 57.137 0.183 RESID 69 (K): CB 33.361 33.361 33.472 -0.111 RESID 69 (K): H 8.738 8.738 8.069 0.669 N HA C CA CB H RESID 3 (V): -3.975 -0.166 0.594 0.278 2.462 -0.052 RESID 4 (A): -1.863 -0.157 0.714 0.503 1.151 -0.066 RESID 5 (N): -5.461 -0.187 0.282 0.555 0.109 0.133 RESID 6 (D): -4.076 -0.176 0.361 0.918 -0.245 -0.338 RESID 7 (E): 2.118 -0.269 -0.074 0.825 1.162 -0.299 RESID 8 (N): 1.704 -0.184 -1.436 -0.665 -0.317 0.013 RESID 9 (C): 2.823 0.093 1.886 -1.051 2.671 -0.027 RESID 10 (G): 7.750 ----- -0.816 1.247 ----- 1.312 RESID 11 (I): -1.320 -0.188 -0.505 0.011 0.633 0.272 RESID 12 (C): 1.219 -0.170 1.973 2.368 1.796 0.072 RESID 13 (R): -0.451 -0.184 0.148 0.895 -0.635 -0.307 RESID 14 (M): 0.098 0.148 0.346 -0.444 0.015 1.137 RESID 15 (A): -5.774 0.202 1.953 0.462 0.319 -0.264 RESID 16 (F): -2.198 -0.024 -0.033 -0.454 -0.129 -0.041 RESID 17 (N): -3.405 -0.292 0.076 -0.246 -1.357 -0.358 RESID 18 (G): -0.145 ----- 0.561 0.009 ----- -0.424 RESID 19 (C): -1.079 -0.194 -0.505 1.281 1.233 -0.086 RESID 20 (C): 6.176 -0.707 0.798 2.864 0.400 0.257 RESID 21 (P): ----- -0.194 ----- 1.168 1.047 ----- RESID 22 (D): -2.488 0.137 0.535 -1.584 2.093 -0.282 RESID 23 (C): 5.168 -0.281 1.872 2.936 2.533 -0.596 RESID 24 (K): -10.425 -0.363 2.220 1.241 1.395 -0.425 RESID 25 (V): -4.799 0.030 -0.953 -0.205 -1.457 -0.458 RESID 26 (P): ----- -0.225 ----- -0.900 -0.203 ----- RESID 27 (G): 3.308 ----- 1.259 0.005 ----- 0.330 RESID 28 (D): 1.215 -0.508 0.670 2.445 -1.249 0.572 RESID 29 (D): -1.660 0.173 -0.116 0.262 2.539 -0.123 RESID 30 (C): 6.535 0.043 -2.661 -1.660 2.433 -0.340 RESID 31 (P): ----- 0.258 ----- -0.026 1.547 ----- RESID 32 (L): 5.680 0.101 1.694 0.532 -1.482 0.712 RESID 33 (V): -2.212 0.139 -2.547 0.212 0.879 0.606 RESID 34 (W): -3.274 0.258 1.184 1.278 0.327 -0.081 RESID 35 (G): -0.194 ----- 3.481 -0.127 ----- 0.365 RESID 36 (Q): 4.266 -0.372 0.292 0.478 -0.563 -0.242 RESID 37 (C): 1.391 -0.644 -0.351 3.607 0.066 -0.104 RESID 38 (S): -0.189 -0.194 -1.122 2.050 ----- -0.809 RESID 39 (H): -0.690 0.045 -1.526 4.678 1.942 0.255 RESID 40 (C): -2.082 0.204 -0.351 0.429 1.839 -0.626 RESID 41 (F): -0.072 0.456 1.652 -0.135 2.253 -0.013 RESID 42 (H): -5.724 0.285 0.885 2.362 -0.047 -0.395 RESID 43 (M): 2.974 -0.044 0.272 -1.409 0.251 0.923 RESID 44 (H): -1.074 0.060 0.470 -0.437 3.869 1.852 RESID 45 (C): -1.662 -0.125 0.960 -0.887 2.272 -1.266 RESID 46 (I): -2.153 -0.047 -0.919 -4.202 -0.376 -0.189 RESID 47 (L): 1.530 -0.243 0.780 -0.508 -0.778 -0.359 RESID 48 (K): -0.358 -0.365 0.780 0.276 0.814 -1.454 RESID 49 (W): 0.821 -0.253 1.342 0.221 0.547 0.208 RESID 50 (L): 0.753 -0.035 2.971 2.546 -1.105 0.700 RESID 51 (H): -2.019 -0.203 -0.177 -0.243 -0.906 -0.589 RESID 52 (A): -0.827 -0.418 1.493 0.215 -0.941 -0.643 RESID 53 (Q): -1.440 -0.490 0.876 0.574 -1.587 0.188 RESID 54 (Q): -4.262 -0.454 1.195 1.606 0.235 -0.726 RESID 55 (V): -2.408 -0.220 -0.236 0.611 0.139 0.206 RESID 56 (Q): 0.333 -0.522 -0.535 0.570 -0.013 -0.417 RESID 57 (Q): 0.810 -0.009 0.347 -0.071 -0.290 -0.226 RESID 58 (H): 0.119 0.846 -2.343 -3.135 3.642 0.483 RESID 59 (C): -0.610 0.456 1.444 -3.441 5.179 0.656 RESID 60 (P): ----- -0.431 ----- -0.135 -0.620 ----- RESID 61 (M): 0.797 -0.019 1.369 -0.331 -0.545 1.683 RESID 62 (C): 0.097 0.396 0.668 -0.576 4.020 0.070 RESID 63 (R): -2.918 -0.542 0.449 2.779 -3.278 -0.258 RESID 64 (Q): 1.183 -0.380 0.509 1.900 -1.337 0.122 RESID 65 (E): 0.080 -0.152 0.840 1.154 1.048 -0.047 RESID 66 (W): -1.535 0.183 0.140 0.067 -0.516 0.371 RESID 67 (K): 0.144 -0.057 0.373 0.349 1.188 -1.667 RESID 68 (F): -3.882 0.094 1.130 2.100 1.806 -0.064 RESID 69 (K): 2.038 -0.080 -0.543 0.183 -0.111 0.669 DATA CS_STAT_INFO N RMS: 3.205 ppm Count: 63 Average Difference: 0.438 +/- 3.200 ppm DATA CS_STAT_INFO HA RMS: 0.384 ppm Count: 72 Average Difference: 0.145 +/- 0.358 ppm DATA CS_STAT_INFO C RMS: 1.243 ppm Count: 63 Average Difference: -0.414 +/- 1.182 ppm DATA CS_STAT_INFO CA RMS: 1.551 ppm Count: 68 Average Difference: -0.411 +/- 1.507 ppm DATA CS_STAT_INFO CB RMS: 1.669 ppm Count: 63 Average Difference: -0.614 +/- 1.565 ppm DATA CS_STAT_INFO HN RMS: 0.628 ppm Count: 63 Average Difference: 0.008 +/- 0.633 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.417 4.417 4.317 0.100 RESID 2 (S): CA 58.322 58.322 57.970 0.352 RESID 2 (S): CB 64.169 64.169 63.272 0.897 RESID 3 (V): N 121.214 121.214 121.162 0.052 RESID 3 (V): HA 4.046 4.046 4.088 -0.042 RESID 3 (V): C 175.879 175.879 175.640 0.239 RESID 3 (V): CA 62.138 62.138 62.472 -0.334 RESID 3 (V): CB 32.958 32.958 31.584 1.374 RESID 3 (V): H 8.170 8.170 7.949 0.221 RESID 4 (A): N 127.312 127.312 130.762 -3.450 RESID 4 (A): HA 4.197 4.197 4.563 -0.366 RESID 4 (A): C 177.497 177.497 176.505 0.992 RESID 4 (A): CA 52.439 52.439 51.174 1.265 RESID 4 (A): CB 19.424 19.424 20.046 -0.622 RESID 4 (A): H 8.294 8.294 8.406 -0.112 RESID 5 (N): N 117.674 117.674 122.390 -4.716 RESID 5 (N): HA 4.565 4.565 4.728 -0.163 RESID 5 (N): C 175.048 175.048 174.723 0.325 RESID 5 (N): CA 53.725 53.725 53.395 0.330 RESID 5 (N): CB 39.197 39.197 39.135 0.062 RESID 5 (N): H 8.252 8.252 8.692 -0.440 RESID 6 (D): N 119.896 119.896 122.815 -2.919 RESID 6 (D): HA 4.520 4.520 4.775 -0.255 RESID 6 (D): C 176.269 176.269 175.140 1.129 RESID 6 (D): CA 54.497 54.497 54.653 -0.156 RESID 6 (D): CB 41.104 41.104 41.531 -0.427 RESID 6 (D): H 8.215 8.215 8.631 -0.416 RESID 7 (E): N 119.101 119.101 117.956 1.145 RESID 7 (E): HA 4.243 4.243 4.303 -0.060 RESID 7 (E): C 175.006 175.006 174.427 0.579 RESID 7 (E): CA 56.689 56.689 55.910 0.779 RESID 7 (E): CB 30.379 30.379 29.555 0.824 RESID 7 (E): H 8.065 8.065 8.067 -0.002 RESID 8 (N): N 116.852 116.852 114.190 2.662 RESID 8 (N): HA 4.158 4.158 4.512 -0.354 RESID 8 (N): C 172.706 172.706 174.013 -1.307 RESID 8 (N): CA 51.165 51.165 51.722 -0.557 RESID 8 (N): CB 40.702 40.702 38.716 1.986 RESID 8 (N): H 7.505 7.505 7.293 0.212 RESID 9 (C): N 122.855 122.855 120.630 2.225 RESID 9 (C): HA 3.794 3.794 3.669 0.125 RESID 9 (C): C 178.370 178.370 176.310 2.060 RESID 9 (C): CA 59.552 59.552 60.415 -0.863 RESID 9 (C): CB 31.526 31.526 28.569 2.957 RESID 9 (C): H 7.614 7.614 7.946 -0.332 RESID 10 (G): N 117.295 117.295 108.028 9.267 RESID 10 (G): C 174.111 174.111 174.414 -0.303 RESID 10 (G): CA 46.967 46.967 45.567 1.400 RESID 10 (G): H 9.235 9.235 7.837 1.398 RESID 11 (I): N 119.811 119.811 119.556 0.255 RESID 11 (I): HA 3.809 3.809 4.114 -0.305 RESID 11 (I): C 176.121 176.121 176.295 -0.174 RESID 11 (I): CA 64.041 64.041 63.375 0.666 RESID 11 (I): CB 39.411 39.411 39.075 0.336 RESID 11 (I): H 8.285 8.285 7.792 0.493 RESID 12 (C): N 116.728 116.728 114.970 1.758 RESID 12 (C): HA 4.576 4.576 4.647 -0.071 RESID 12 (C): C 175.975 175.975 174.039 1.936 RESID 12 (C): CA 59.225 59.225 57.451 1.774 RESID 12 (C): CB 32.246 32.246 29.679 2.567 RESID 12 (C): H 7.607 7.607 7.916 -0.309 RESID 13 (R): N 116.073 116.073 117.564 -1.491 RESID 13 (R): HA 3.742 3.742 4.054 -0.312 RESID 13 (R): C 174.979 174.979 174.875 0.104 RESID 13 (R): CA 57.636 57.636 56.833 0.803 RESID 13 (R): CB 26.326 26.326 27.186 -0.860 RESID 13 (R): H 7.987 7.987 8.248 -0.261 RESID 14 (M): N 119.313 119.313 118.462 0.851 RESID 14 (M): HA 4.547 4.547 4.537 0.010 RESID 14 (M): C 176.143 176.143 175.564 0.579 RESID 14 (M): CA 54.208 54.208 53.898 0.311 RESID 14 (M): CB 33.951 33.951 34.357 -0.406 RESID 14 (M): H 8.624 8.624 7.343 1.281 RESID 15 (A): N 122.683 122.683 129.507 -6.824 RESID 15 (A): HA 4.272 4.272 4.336 -0.064 RESID 15 (A): C 180.117 180.117 178.068 2.049 RESID 15 (A): CA 52.346 52.346 52.196 0.150 RESID 15 (A): CB 19.487 19.487 19.058 0.429 RESID 15 (A): H 7.965 7.965 8.331 -0.366 RESID 16 (F): N 119.313 119.313 121.040 -1.727 RESID 16 (F): HA 4.041 4.041 4.254 -0.213 RESID 16 (F): C 176.423 176.423 176.988 -0.565 RESID 16 (F): CA 59.130 59.130 59.957 -0.827 RESID 16 (F): CB 38.390 38.390 38.542 -0.152 RESID 16 (F): H 8.095 8.095 8.075 0.020 RESID 17 (N): N 112.313 112.313 117.380 -5.067 RESID 17 (N): HA 4.636 4.636 4.856 -0.220 RESID 17 (N): C 175.337 175.337 174.834 0.503 RESID 17 (N): CA 52.961 52.961 52.914 0.047 RESID 17 (N): CB 37.174 37.174 38.977 -1.803 RESID 17 (N): H 7.823 7.823 8.071 -0.248 RESID 18 (G): N 107.742 107.742 107.519 0.223 RESID 18 (G): C 173.759 173.759 173.867 -0.108 RESID 18 (G): CA 44.464 44.464 44.416 0.048 RESID 18 (G): H 7.579 7.579 8.120 -0.541 RESID 19 (C): N 117.050 117.050 117.955 -0.905 RESID 19 (C): HA 4.571 4.571 4.408 0.163 RESID 19 (C): C 174.039 174.039 174.164 -0.125 RESID 19 (C): CA 58.433 58.433 58.303 0.130 RESID 19 (C): CB 30.681 30.681 28.570 2.111 RESID 19 (C): H 8.198 8.198 8.233 -0.035 RESID 20 (C): N 123.923 123.923 117.879 6.044 RESID 20 (C): HA 4.011 4.011 4.665 -0.654 RESID 20 (C): C 173.736 173.736 174.163 -0.427 RESID 20 (C): CA 57.999 57.999 55.403 2.596 RESID 20 (C): CB 28.205 28.205 28.706 -0.501 RESID 20 (C): H 8.466 8.466 8.236 0.230 RESID 21 (P): HA 4.029 4.029 4.284 -0.255 RESID 21 (P): CA 65.426 65.426 64.090 1.336 RESID 21 (P): CB 32.801 32.801 31.940 0.861 RESID 22 (D): N 117.053 117.053 119.531 -2.478 RESID 22 (D): HA 4.505 4.505 4.345 0.160 RESID 22 (D): C 176.501 176.501 177.558 -1.057 RESID 22 (D): CA 55.017 55.017 56.365 -1.348 RESID 22 (D): CB 42.522 42.522 40.341 2.181 RESID 22 (D): H 8.395 8.395 8.778 -0.383 RESID 23 (C): N 123.353 123.353 117.994 5.359 RESID 23 (C): HA 4.293 4.293 4.300 -0.007 RESID 23 (C): C 175.214 175.214 175.128 0.086 RESID 23 (C): CA 61.633 61.633 60.471 1.162 RESID 23 (C): CB 31.542 31.542 28.640 2.902 RESID 23 (C): H 7.246 7.246 7.752 -0.506 RESID 24 (K): N 117.539 117.539 117.906 -0.367 RESID 24 (K): HA 4.230 4.230 3.990 0.240 RESID 24 (K): C 177.106 177.106 175.141 1.965 RESID 24 (K): CA 56.921 56.921 56.788 0.133 RESID 24 (K): CB 34.615 34.615 30.154 4.460 RESID 24 (K): H 8.173 8.173 8.192 -0.019 RESID 25 (V): N 120.661 120.661 121.337 -0.676 RESID 25 (V): HA 4.429 4.429 4.334 0.095 RESID 25 (V): C 174.027 174.027 175.414 -1.387 RESID 25 (V): CA 59.934 59.934 59.708 0.226 RESID 25 (V): CB 33.507 33.507 33.016 0.491 RESID 25 (V): H 7.787 7.787 8.099 -0.312 RESID 26 (P): HA 4.336 4.336 4.523 -0.187 RESID 26 (P): CA 63.279 63.279 62.878 0.401 RESID 26 (P): CB 32.077 32.077 29.686 2.391 RESID 27 (G): N 109.926 109.926 110.002 -0.076 RESID 27 (G): C 175.169 175.169 173.073 2.096 RESID 27 (G): CA 45.042 45.042 45.458 -0.416 RESID 27 (G): H 8.569 8.569 7.705 0.864 RESID 28 (D): N 122.592 122.592 120.165 2.427 RESID 28 (D): HA 4.231 4.231 4.452 -0.221 RESID 28 (D): C 176.602 176.602 176.514 0.088 RESID 28 (D): CA 56.402 56.402 55.018 1.384 RESID 28 (D): CB 40.912 40.912 41.215 -0.303 RESID 28 (D): H 8.214 8.214 8.389 -0.175 RESID 29 (D): N 117.500 117.500 120.461 -2.961 RESID 29 (D): HA 4.447 4.447 4.489 -0.042 RESID 29 (D): C 175.505 175.505 175.888 -0.383 RESID 29 (D): CA 55.266 55.266 55.081 0.185 RESID 29 (D): CB 41.225 41.225 39.954 1.271 RESID 29 (D): H 8.271 8.271 8.372 -0.101 RESID 30 (C): N 124.470 124.470 124.273 0.197 RESID 30 (C): HA 4.390 4.390 4.794 -0.404 RESID 30 (C): C 171.755 171.755 172.675 -0.920 RESID 30 (C): CA 57.676 57.676 55.954 1.722 RESID 30 (C): CB 29.154 29.154 28.769 0.385 RESID 30 (C): H 7.912 7.912 8.124 -0.212 RESID 31 (P): HA 4.687 4.687 4.626 0.061 RESID 31 (P): CA 62.875 62.875 62.520 0.355 RESID 31 (P): CB 33.984 33.984 32.421 1.563 RESID 32 (L): N 120.023 120.023 116.946 3.077 RESID 32 (L): HA 4.716 4.716 4.532 0.184 RESID 32 (L): C 176.300 176.300 175.178 1.122 RESID 32 (L): CA 53.921 53.921 53.920 0.001 RESID 32 (L): CB 43.336 43.336 43.583 -0.247 RESID 32 (L): H 8.580 8.580 7.990 0.590 RESID 33 (V): N 116.217 116.217 118.596 -2.379 RESID 33 (V): HA 4.663 4.663 4.529 0.134 RESID 33 (V): C 171.374 171.374 174.279 -2.905 RESID 33 (V): CA 60.449 60.449 60.512 -0.063 RESID 33 (V): CB 36.448 36.448 36.027 0.421 RESID 33 (V): H 8.594 8.594 8.457 0.137 RESID 34 (W): N 122.711 122.711 125.922 -3.211 RESID 34 (W): HA 5.339 5.339 5.006 0.333 RESID 34 (W): C 176.770 176.770 175.566 1.204 RESID 34 (W): CA 57.267 57.267 56.013 1.254 RESID 34 (W): CB 33.780 33.780 33.395 0.385 RESID 34 (W): H 8.756 8.756 8.801 -0.045 RESID 35 (G): N 107.569 107.569 107.069 0.500 RESID 35 (G): C 177.397 177.397 173.783 3.614 RESID 35 (G): CA 44.070 44.070 44.069 0.001 RESID 35 (G): H 8.857 8.857 8.599 0.258 RESID 36 (Q): N 122.723 122.723 118.988 3.735 RESID 36 (Q): HA 3.746 3.746 4.051 -0.305 RESID 36 (Q): C 176.445 176.445 176.005 0.440 RESID 36 (Q): CA 58.429 58.429 58.143 0.286 RESID 36 (Q): CB 27.631 27.631 28.418 -0.787 RESID 36 (Q): H 8.338 8.338 8.518 -0.180 RESID 37 (C): N 115.763 115.763 114.225 1.538 RESID 37 (C): HA 4.284 4.284 4.900 -0.616 RESID 37 (C): C 175.281 175.281 175.866 -0.585 RESID 37 (C): CA 58.395 58.395 56.071 2.325 RESID 37 (C): CB 31.143 31.143 31.389 -0.246 RESID 37 (C): H 7.622 7.622 7.673 -0.051 RESID 38 (S): N 114.540 114.540 115.146 -0.606 RESID 38 (S): HA 4.004 4.004 4.243 -0.239 RESID 38 (S): C 173.389 173.389 174.650 -1.261 RESID 38 (S): CA 62.285 62.285 60.889 1.396 RESID 38 (S): H 7.716 7.716 8.553 -0.837 RESID 39 (H): N 121.947 121.947 120.932 1.015 RESID 39 (H): HA 4.444 4.444 4.340 0.104 RESID 39 (H): C 172.326 172.326 173.894 -1.568 RESID 39 (H): CA 61.320 61.320 57.087 4.233 RESID 39 (H): CB 31.523 31.523 29.852 1.671 RESID 39 (H): H 7.829 7.829 7.510 0.319 RESID 40 (C): N 121.859 121.859 122.808 -0.949 RESID 40 (C): HA 4.609 4.609 4.553 0.056 RESID 40 (C): C 171.900 171.900 172.113 -0.213 RESID 40 (C): CA 55.791 55.791 55.851 -0.060 RESID 40 (C): CB 28.964 28.964 29.039 -0.075 RESID 40 (C): H 8.049 8.049 8.749 -0.700 RESID 41 (F): N 120.690 120.690 121.006 -0.316 RESID 41 (F): HA 5.177 5.177 4.783 0.394 RESID 41 (F): C 176.613 176.613 174.881 1.732 RESID 41 (F): CA 56.033 56.033 55.266 0.767 RESID 41 (F): CB 45.760 45.760 43.657 2.103 RESID 41 (F): H 8.368 8.368 8.468 -0.100 RESID 42 (H): N 117.057 117.057 120.538 -3.481 RESID 42 (H): HA 4.669 4.669 4.429 0.240 RESID 42 (H): C 177.464 177.464 176.109 1.355 RESID 42 (H): CA 60.425 60.425 56.655 3.770 RESID 42 (H): CB 29.740 29.740 29.576 0.164 RESID 42 (H): H 8.384 8.384 8.027 0.357 RESID 43 (M): N 128.543 128.543 126.229 2.314 RESID 43 (M): HA 3.965 3.965 4.049 -0.084 RESID 43 (M): C 177.845 177.845 177.322 0.523 RESID 43 (M): CA 59.209 59.209 60.524 -1.315 RESID 43 (M): CB 33.009 33.009 32.721 0.288 RESID 43 (M): H 9.439 9.439 8.286 1.153 RESID 44 (H): N 116.500 116.500 117.640 -1.140 RESID 44 (H): HA 4.256 4.256 4.201 0.055 RESID 44 (H): C 178.405 178.405 178.021 0.384 RESID 44 (H): CA 58.793 58.793 58.982 -0.189 RESID 44 (H): CB 32.747 32.747 29.117 3.630 RESID 44 (H): H 9.747 9.747 8.150 1.597 RESID 45 (C): N 115.950 115.950 117.676 -1.726 RESID 45 (C): HA 4.000 4.000 4.199 -0.199 RESID 45 (C): C 177.957 177.957 177.318 0.639 RESID 45 (C): CA 62.923 62.923 63.687 -0.764 RESID 45 (C): CB 29.102 29.102 27.191 1.911 RESID 45 (C): H 6.845 6.845 8.057 -1.212 RESID 46 (I): N 119.362 119.362 121.347 -1.985 RESID 46 (I): HA 3.665 3.665 3.644 0.021 RESID 46 (I): C 176.613 176.613 177.781 -1.168 RESID 46 (I): CA 60.242 60.242 64.555 -4.314 RESID 46 (I): CB 37.319 37.319 37.766 -0.447 RESID 46 (I): H 7.816 7.816 7.973 -0.157 RESID 47 (L): N 122.180 122.180 120.532 1.648 RESID 47 (L): HA 3.873 3.873 4.228 -0.355 RESID 47 (L): C 179.726 179.726 178.982 0.744 RESID 47 (L): CA 58.633 58.633 59.238 -0.605 RESID 47 (L): CB 41.123 41.123 41.973 -0.850 RESID 47 (L): H 8.266 8.266 8.679 -0.413 RESID 48 (K): N 118.251 118.251 118.647 -0.396 RESID 48 (K): HA 3.864 3.864 4.192 -0.328 RESID 48 (K): C 179.423 179.423 178.765 0.658 RESID 48 (K): CA 59.987 59.987 59.700 0.287 RESID 48 (K): CB 32.765 32.765 32.038 0.727 RESID 48 (K): H 7.147 7.147 8.312 -1.165 RESID 49 (W): N 120.745 120.745 120.994 -0.249 RESID 49 (W): HA 4.080 4.080 4.323 -0.243 RESID 49 (W): C 178.147 178.147 178.108 0.039 RESID 49 (W): CA 60.545 60.545 60.686 -0.141 RESID 49 (W): CB 29.415 29.415 29.356 0.059 RESID 49 (W): H 7.709 7.709 8.085 -0.376 RESID 50 (L): N 117.236 117.236 117.270 -0.034 RESID 50 (L): HA 3.605 3.605 3.675 -0.070 RESID 50 (L): C 179.658 179.658 176.826 2.832 RESID 50 (L): CA 57.330 57.330 54.855 2.474 RESID 50 (L): CB 41.416 41.416 42.126 -0.710 RESID 50 (L): H 8.512 8.512 7.750 0.762 RESID 51 (H): N 115.650 115.650 118.290 -2.640 RESID 51 (H): HA 4.274 4.274 4.508 -0.234 RESID 51 (H): C 175.942 175.942 175.833 0.109 RESID 51 (H): CA 57.320 57.320 56.444 0.876 RESID 51 (H): CB 29.487 29.487 30.241 -0.754 RESID 51 (H): H 7.713 7.713 8.308 -0.595 RESID 52 (A): N 119.779 119.779 122.837 -3.058 RESID 52 (A): HA 4.023 4.023 4.283 -0.260 RESID 52 (A): C 177.834 177.834 177.479 0.355 RESID 52 (A): CA 52.865 52.865 53.171 -0.306 RESID 52 (A): CB 18.951 18.951 19.357 -0.406 RESID 52 (A): H 7.191 7.191 8.186 -0.995 RESID 53 (Q): N 117.047 117.047 118.080 -1.033 RESID 53 (Q): HA 3.933 3.933 4.303 -0.370 RESID 53 (Q): C 175.998 175.998 174.920 1.078 RESID 53 (Q): CA 55.482 55.482 55.117 0.365 RESID 53 (Q): CB 28.887 28.887 29.708 -0.821 RESID 53 (Q): H 7.317 7.317 8.153 -0.836 RESID 54 (Q): N 118.463 118.463 118.172 0.291 RESID 54 (Q): HA 3.989 3.989 4.502 -0.513 RESID 54 (Q): C 176.300 176.300 175.531 0.769 RESID 54 (Q): CA 57.314 57.314 56.095 1.219 RESID 54 (Q): CB 28.823 28.823 28.692 0.131 RESID 54 (Q): H 7.949 7.949 8.363 -0.414 RESID 55 (V): N 116.755 116.755 117.911 -1.156 RESID 55 (V): HA 3.884 3.884 4.165 -0.281 RESID 55 (V): C 175.774 175.774 176.224 -0.450 RESID 55 (V): CA 63.210 63.210 62.093 1.117 RESID 55 (V): CB 32.870 32.870 31.571 1.299 RESID 55 (V): H 7.801 7.801 7.803 -0.002 RESID 56 (Q): N 120.192 120.192 119.946 0.246 RESID 56 (Q): HA 4.117 4.117 4.723 -0.606 RESID 56 (Q): C 175.236 175.236 175.710 -0.474 RESID 56 (Q): CA 55.697 55.697 55.178 0.519 RESID 56 (Q): CB 29.319 29.319 27.482 1.837 RESID 56 (Q): H 8.018 8.018 8.069 -0.051 RESID 57 (Q): N 121.276 121.276 120.766 0.510 RESID 57 (Q): HA 4.204 4.204 4.051 0.153 RESID 57 (Q): C 175.819 175.819 175.419 0.400 RESID 57 (Q): CA 55.617 55.617 55.986 -0.369 RESID 57 (Q): CB 29.094 29.094 29.258 -0.164 RESID 57 (Q): H 8.471 8.471 8.486 -0.015 RESID 58 (H): N 120.001 120.001 119.630 0.371 RESID 58 (H): HA 5.174 5.174 4.394 0.780 RESID 58 (H): C 173.636 173.636 175.695 -2.059 RESID 58 (H): CA 54.353 54.353 57.299 -2.946 RESID 58 (H): CB 33.057 33.057 29.513 3.544 RESID 58 (H): H 8.366 8.366 7.791 0.575 RESID 59 (C): N 121.924 121.924 122.803 -0.879 RESID 59 (C): HA 4.442 4.442 3.928 0.514 RESID 59 (C): C 176.334 176.334 174.867 1.467 RESID 59 (C): CA 56.772 56.772 60.688 -3.916 RESID 59 (C): CB 32.642 32.642 28.629 4.013 RESID 59 (C): H 9.035 9.035 8.371 0.664 RESID 60 (P): HA 3.813 3.813 4.206 -0.393 RESID 60 (P): CA 64.661 64.661 64.762 -0.101 RESID 60 (P): CB 30.659 30.659 31.346 -0.687 RESID 61 (M): N 117.676 117.676 115.926 1.750 RESID 61 (M): HA 4.317 4.317 4.315 0.002 RESID 61 (M): C 177.117 177.117 176.005 1.112 RESID 61 (M): CA 56.408 56.408 56.427 -0.019 RESID 61 (M): CB 32.551 32.551 33.184 -0.633 RESID 61 (M): H 9.135 9.135 7.515 1.620 RESID 62 (C): N 117.214 117.214 117.050 0.164 RESID 62 (C): HA 4.874 4.874 4.505 0.369 RESID 62 (C): C 175.740 175.740 174.917 0.823 RESID 62 (C): CA 58.273 58.273 57.831 0.442 RESID 62 (C): CB 32.776 32.776 30.309 2.467 RESID 62 (C): H 8.011 8.011 7.462 0.549 RESID 63 (R): N 116.555 116.555 117.954 -1.399 RESID 63 (R): HA 3.925 3.925 4.399 -0.474 RESID 63 (R): C 175.326 175.326 175.340 -0.014 RESID 63 (R): CA 58.073 58.073 56.014 2.059 RESID 63 (R): CB 27.136 27.136 30.801 -3.665 RESID 63 (R): H 8.086 8.086 8.278 -0.192 RESID 64 (Q): N 118.932 118.932 119.719 -0.787 RESID 64 (Q): HA 4.259 4.259 4.446 -0.187 RESID 64 (Q): C 176.054 176.054 175.948 0.106 RESID 64 (Q): CA 56.316 56.316 54.988 1.328 RESID 64 (Q): CB 30.083 30.083 29.183 0.900 RESID 64 (Q): H 8.003 8.003 7.783 0.220 RESID 65 (E): N 122.038 122.038 124.314 -2.276 RESID 65 (E): HA 4.003 4.003 4.090 -0.087 RESID 65 (E): C 176.781 176.781 176.141 0.640 RESID 65 (E): CA 57.682 57.682 56.779 0.903 RESID 65 (E): CB 29.900 29.900 29.978 -0.078 RESID 65 (E): H 8.657 8.657 8.660 -0.003 RESID 66 (W): N 125.730 125.730 129.464 -3.734 RESID 66 (W): HA 4.404 4.404 4.309 0.095 RESID 66 (W): C 175.460 175.460 174.957 0.503 RESID 66 (W): CA 57.625 57.625 57.573 0.052 RESID 66 (W): CB 29.358 29.358 29.760 -0.402 RESID 66 (W): H 8.499 8.499 8.355 0.144 RESID 67 (K): N 127.396 127.396 127.400 -0.004 RESID 67 (K): HA 4.018 4.018 4.050 -0.032 RESID 67 (K): C 175.180 175.180 175.241 -0.061 RESID 67 (K): CA 54.514 54.514 53.884 0.630 RESID 67 (K): CB 36.231 36.231 34.314 1.917 RESID 67 (K): H 6.930 6.930 8.480 -1.550 RESID 68 (F): N 121.511 121.511 127.265 -5.754 RESID 68 (F): HA 4.108 4.108 3.961 0.147 RESID 68 (F): C 176.613 176.613 175.408 1.205 RESID 68 (F): CA 59.961 59.961 57.718 2.243 RESID 68 (F): CB 39.262 39.262 37.382 1.880 RESID 68 (F): H 8.430 8.430 8.516 -0.086 RESID 69 (K): N 124.210 124.210 122.139 2.071 RESID 69 (K): HA 3.995 3.995 4.004 -0.009 RESID 69 (K): C 175.651 175.651 176.217 -0.566 RESID 69 (K): CA 57.320 57.320 57.156 0.164 RESID 69 (K): CB 33.361 33.361 33.581 -0.220 RESID 69 (K): H 8.738 8.738 7.937 0.801 N HA C CA CB H RESID 3 (V): 0.052 -0.042 0.239 -0.334 1.374 0.221 RESID 4 (A): -3.450 -0.366 0.992 1.265 -0.622 -0.112 RESID 5 (N): -4.716 -0.163 0.325 0.330 0.062 -0.440 RESID 6 (D): -2.919 -0.255 1.129 -0.156 -0.427 -0.416 RESID 7 (E): 1.145 -0.060 0.579 0.779 0.824 -0.002 RESID 8 (N): 2.662 -0.354 -1.307 -0.557 1.986 0.212 RESID 9 (C): 2.225 0.125 2.060 -0.863 2.957 -0.332 RESID 10 (G): 9.267 ----- -0.303 1.400 ----- 1.398 RESID 11 (I): 0.255 -0.305 -0.174 0.666 0.336 0.493 RESID 12 (C): 1.758 -0.071 1.936 1.774 2.567 -0.309 RESID 13 (R): -1.491 -0.312 0.104 0.803 -0.860 -0.261 RESID 14 (M): 0.851 0.010 0.579 0.311 -0.406 1.281 RESID 15 (A): -6.824 -0.064 2.049 0.150 0.429 -0.366 RESID 16 (F): -1.727 -0.213 -0.565 -0.827 -0.152 0.020 RESID 17 (N): -5.067 -0.220 0.503 0.047 -1.803 -0.248 RESID 18 (G): 0.223 ----- -0.108 0.048 ----- -0.541 RESID 19 (C): -0.905 0.163 -0.125 0.130 2.111 -0.035 RESID 20 (C): 6.044 -0.654 -0.427 2.596 -0.501 0.230 RESID 21 (P): ----- -0.255 ----- 1.336 0.861 ----- RESID 22 (D): -2.478 0.160 -1.057 -1.348 2.181 -0.383 RESID 23 (C): 5.359 -0.007 0.086 1.162 2.902 -0.506 RESID 24 (K): -0.367 0.240 1.965 0.133 4.460 -0.019 RESID 25 (V): -0.676 0.095 -1.387 0.226 0.491 -0.312 RESID 26 (P): ----- -0.187 ----- 0.401 2.391 ----- RESID 27 (G): -0.076 ----- 2.096 -0.416 ----- 0.864 RESID 28 (D): 2.427 -0.221 0.088 1.384 -0.303 -0.175 RESID 29 (D): -2.961 -0.042 -0.383 0.185 1.271 -0.101 RESID 30 (C): 0.197 -0.404 -0.920 1.722 0.385 -0.212 RESID 31 (P): ----- 0.061 ----- 0.355 1.563 ----- RESID 32 (L): 3.077 0.184 1.122 0.001 -0.247 0.590 RESID 33 (V): -2.379 0.134 -2.905 -0.063 0.421 0.137 RESID 34 (W): -3.211 0.333 1.204 1.254 0.385 -0.045 RESID 35 (G): 0.500 ----- 3.614 0.001 ----- 0.258 RESID 36 (Q): 3.735 -0.305 0.440 0.286 -0.787 -0.180 RESID 37 (C): 1.538 -0.616 -0.585 2.325 -0.246 -0.051 RESID 38 (S): -0.606 -0.239 -1.261 1.396 ----- -0.837 RESID 39 (H): 1.015 0.104 -1.568 4.233 1.671 0.319 RESID 40 (C): -0.949 0.056 -0.213 -0.060 -0.075 -0.700 RESID 41 (F): -0.316 0.394 1.732 0.767 2.103 -0.100 RESID 42 (H): -3.481 0.240 1.355 3.770 0.164 0.357 RESID 43 (M): 2.314 -0.084 0.523 -1.315 0.288 1.153 RESID 44 (H): -1.140 0.055 0.384 -0.189 3.630 1.597 RESID 45 (C): -1.726 -0.199 0.639 -0.764 1.911 -1.212 RESID 46 (I): -1.985 0.021 -1.168 -4.314 -0.447 -0.157 RESID 47 (L): 1.648 -0.355 0.744 -0.605 -0.850 -0.413 RESID 48 (K): -0.396 -0.328 0.658 0.287 0.727 -1.165 RESID 49 (W): -0.249 -0.243 0.039 -0.141 0.059 -0.376 RESID 50 (L): -0.034 -0.070 2.832 2.474 -0.710 0.762 RESID 51 (H): -2.640 -0.234 0.109 0.876 -0.754 -0.595 RESID 52 (A): -3.058 -0.260 0.355 -0.306 -0.406 -0.995 RESID 53 (Q): -1.033 -0.370 1.078 0.365 -0.821 -0.836 RESID 54 (Q): 0.291 -0.513 0.769 1.219 0.131 -0.414 RESID 55 (V): -1.156 -0.281 -0.450 1.117 1.299 -0.002 RESID 56 (Q): 0.246 -0.606 -0.474 0.519 1.837 -0.051 RESID 57 (Q): 0.510 0.153 0.400 -0.369 -0.164 -0.015 RESID 58 (H): 0.371 0.780 -2.059 -2.946 3.544 0.575 RESID 59 (C): -0.879 0.514 1.467 -3.916 4.013 0.664 RESID 60 (P): ----- -0.393 ----- -0.101 -0.687 ----- RESID 61 (M): 1.750 0.002 1.112 -0.019 -0.633 1.620 RESID 62 (C): 0.164 0.369 0.823 0.442 2.467 0.549 RESID 63 (R): -1.399 -0.474 -0.014 2.059 -3.665 -0.192 RESID 64 (Q): -0.787 -0.187 0.106 1.328 0.900 0.220 RESID 65 (E): -2.276 -0.087 0.640 0.903 -0.078 -0.003 RESID 66 (W): -3.734 0.095 0.503 0.052 -0.402 0.144 RESID 67 (K): -0.004 -0.032 -0.061 0.630 1.917 -1.550 RESID 68 (F): -5.754 0.147 1.205 2.243 1.880 -0.086 RESID 69 (K): 2.071 -0.009 -0.566 0.164 -0.220 0.801 DATA CS_STAT_INFO N RMS: 2.720 ppm Count: 63 Average Difference: 0.336 +/- 2.721 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 72 Average Difference: 0.123 +/- 0.346 ppm DATA CS_STAT_INFO C RMS: 1.184 ppm Count: 63 Average Difference: -0.325 +/- 1.148 ppm DATA CS_STAT_INFO CA RMS: 1.423 ppm Count: 68 Average Difference: -0.392 +/- 1.378 ppm DATA CS_STAT_INFO CB RMS: 1.630 ppm Count: 63 Average Difference: -0.685 +/- 1.492 ppm DATA CS_STAT_INFO HN RMS: 0.631 ppm Count: 63 Average Difference: 0.004 +/- 0.636 ppm