For BMRB entry 25033: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 12 (S): N 116.112 116.112 115.558 0.554 RESID 12 (S): C 175.271 175.271 176.064 -0.793 RESID 12 (S): CA 58.570 58.570 58.793 -0.223 RESID 12 (S): CB 63.984 63.984 63.444 0.540 RESID 12 (S): H 8.422 8.422 8.208 0.214 RESID 13 (G): N 111.178 111.178 115.971 -4.793 RESID 13 (G): C 174.238 174.238 174.241 -0.003 RESID 13 (G): CA 45.520 45.520 44.867 0.653 RESID 13 (G): H 8.537 8.537 8.628 -0.091 RESID 14 (E): N 120.547 120.547 123.718 -3.171 RESID 14 (E): HA 4.267 4.267 4.281 -0.014 RESID 14 (E): C 176.455 176.455 175.496 0.959 RESID 14 (E): CA 56.753 56.753 55.969 0.784 RESID 14 (E): CB 30.464 30.464 29.346 1.119 RESID 14 (E): H 8.285 8.285 8.032 0.253 RESID 15 (Q): N 121.185 121.185 124.842 -3.657 RESID 15 (Q): HA 4.349 4.349 4.401 -0.052 RESID 15 (Q): C 175.494 175.494 175.133 0.361 RESID 15 (Q): CA 55.670 55.670 55.661 0.009 RESID 15 (Q): CB 29.410 29.410 29.299 0.111 RESID 15 (Q): H 8.444 8.444 8.312 0.132 RESID 16 (L): N 123.934 123.934 129.019 -5.085 RESID 16 (L): HA 4.341 4.341 4.546 -0.205 RESID 16 (L): C 176.942 176.942 175.072 1.870 RESID 16 (L): CA 55.504 55.504 54.331 1.173 RESID 16 (L): CB 42.519 42.519 41.436 1.083 RESID 16 (L): H 8.289 8.289 8.649 -0.360 RESID 17 (R): N 122.044 122.044 120.614 1.430 RESID 17 (R): HA 4.464 4.464 4.782 -0.318 RESID 17 (R): C 175.829 175.829 175.497 0.332 RESID 17 (R): CA 55.672 55.672 54.541 1.131 RESID 17 (R): CB 29.830 29.830 30.807 -0.977 RESID 17 (R): H 8.216 8.216 8.187 0.029 RESID 18 (Q): N 122.488 122.488 124.089 -1.601 RESID 18 (Q): HA 4.334 4.334 4.474 -0.140 RESID 18 (Q): C 172.958 172.958 173.719 -0.761 RESID 18 (Q): CA 54.900 54.900 54.079 0.821 RESID 18 (Q): CB 32.620 32.620 31.921 0.699 RESID 18 (Q): H 8.573 8.573 8.021 0.552 RESID 19 (Q): N 116.301 116.301 119.021 -2.720 RESID 19 (Q): HA 5.378 5.378 5.381 -0.003 RESID 19 (Q): C 176.902 176.902 174.655 2.247 RESID 19 (Q): CA 54.215 54.215 54.097 0.118 RESID 19 (Q): CB 34.638 34.638 33.087 1.551 RESID 19 (Q): H 8.146 8.146 8.384 -0.238 RESID 20 (G): N 109.745 109.745 110.385 -0.640 RESID 20 (G): C 170.989 170.989 172.566 -1.577 RESID 20 (G): CA 45.935 45.935 43.973 1.962 RESID 20 (G): H 8.998 8.998 8.249 0.749 RESID 21 (T): N 112.645 112.645 113.718 -1.073 RESID 21 (T): HA 5.361 5.361 5.135 0.226 RESID 21 (T): C 174.553 174.553 175.878 -1.325 RESID 21 (T): CA 60.025 60.025 60.021 0.004 RESID 21 (T): CB 71.720 71.720 71.794 -0.074 RESID 21 (T): H 8.312 8.312 8.234 0.078 RESID 22 (V): N 125.915 125.915 122.283 3.632 RESID 22 (V): HA 3.649 3.649 3.847 -0.198 RESID 22 (V): C 175.553 175.553 177.839 -2.286 RESID 22 (V): CA 64.618 64.618 65.558 -0.940 RESID 22 (V): CB 31.621 31.621 31.788 -0.167 RESID 22 (V): H 9.092 9.092 8.201 0.891 RESID 23 (K): N 135.790 135.790 121.116 14.674 RESID 23 (K): HA 4.301 4.301 4.169 0.132 RESID 23 (K): C 176.301 176.301 176.695 -0.394 RESID 23 (K): CA 58.610 58.610 58.963 -0.353 RESID 23 (K): CB 34.300 34.300 32.347 1.953 RESID 23 (K): H 9.276 9.276 8.577 0.699 RESID 24 (W): N 111.651 111.651 118.469 -6.818 RESID 24 (W): HA 4.623 4.623 4.868 -0.245 RESID 24 (W): C 173.628 173.628 174.809 -1.181 RESID 24 (W): CA 56.300 56.300 56.088 0.212 RESID 24 (W): CB 31.260 31.260 28.971 2.289 RESID 24 (W): H 7.455 7.455 7.834 -0.379 RESID 25 (F): N 121.305 121.305 120.881 0.424 RESID 25 (F): HA 4.285 4.285 4.740 -0.455 RESID 25 (F): C 172.354 172.354 174.967 -2.613 RESID 25 (F): CA 59.372 59.372 57.408 1.964 RESID 25 (F): CB 42.569 42.569 41.684 0.885 RESID 25 (F): H 9.074 9.074 8.038 1.036 RESID 26 (N): N 126.976 126.976 124.134 2.842 RESID 26 (N): HA 4.812 4.812 4.884 -0.072 RESID 26 (N): CA 51.412 51.412 52.277 -0.865 RESID 26 (N): CB 39.086 39.086 39.170 -0.084 RESID 26 (N): H 8.159 8.159 8.117 0.042 RESID 27 (A): N 128.245 128.245 125.123 3.122 RESID 27 (A): HA 4.121 4.121 3.901 0.220 RESID 27 (A): C 179.031 179.031 178.698 0.333 RESID 27 (A): CA 54.425 54.425 55.138 -0.713 RESID 27 (A): CB 18.374 18.374 19.030 -0.656 RESID 27 (A): H 9.036 9.036 8.419 0.617 RESID 28 (T): N 113.994 113.994 113.530 0.464 RESID 28 (T): HA 4.068 4.068 3.990 0.078 RESID 28 (T): C 176.084 176.084 175.672 0.412 RESID 28 (T): CA 65.820 65.820 65.445 0.375 RESID 28 (T): CB 68.291 68.291 68.061 0.230 RESID 28 (T): H 8.065 8.065 8.265 -0.200 RESID 29 (K): N 118.922 118.922 118.957 -0.035 RESID 29 (K): HA 4.256 4.256 4.361 -0.105 RESID 29 (K): C 177.201 177.201 177.268 -0.067 RESID 29 (K): CA 56.888 56.888 56.255 0.633 RESID 29 (K): CB 33.740 33.740 32.603 1.137 RESID 29 (K): H 7.446 7.446 7.780 -0.334 RESID 30 (G): N 107.601 107.601 107.573 0.028 RESID 30 (G): C 172.004 172.004 172.921 -0.917 RESID 30 (G): CA 46.404 46.404 45.096 1.308 RESID 30 (G): H 8.115 8.115 7.970 0.145 RESID 31 (F): N 112.488 112.488 119.014 -6.526 RESID 31 (F): HA 5.007 5.007 4.934 0.073 RESID 31 (F): CA 55.278 55.278 56.937 -1.659 RESID 31 (F): CB 42.388 42.388 40.748 1.640 RESID 31 (F): H 6.594 6.594 7.451 -0.857 RESID 32 (G): N 105.986 105.986 109.387 -3.401 RESID 32 (G): C 170.292 170.292 172.077 -1.785 RESID 32 (G): CA 45.369 45.369 43.513 1.856 RESID 32 (G): H 8.144 8.144 7.802 0.342 RESID 33 (F): N 115.319 115.319 116.288 -0.969 RESID 33 (F): HA 5.463 5.463 5.420 0.043 RESID 33 (F): C 175.037 175.037 175.114 -0.077 RESID 33 (F): CA 56.295 56.295 57.675 -1.380 RESID 33 (F): CB 44.792 44.792 44.303 0.488 RESID 33 (F): H 7.971 7.971 7.969 0.002 RESID 34 (I): N 122.140 122.140 120.359 1.781 RESID 34 (I): HA 4.317 4.317 4.643 -0.326 RESID 34 (I): C 174.526 174.526 175.223 -0.697 RESID 34 (I): CA 59.797 59.797 59.547 0.250 RESID 34 (I): CB 42.583 42.583 41.340 1.242 RESID 34 (I): H 9.511 9.511 9.035 0.476 RESID 35 (T): N 126.580 126.580 120.740 5.840 RESID 35 (T): HA 5.143 5.143 4.957 0.186 RESID 35 (T): CA 59.330 59.330 57.580 1.750 RESID 35 (T): CB 70.258 70.258 68.471 1.787 RESID 35 (T): H 9.416 9.416 8.613 0.803 RESID 36 (P): HA 4.599 4.599 4.505 0.094 RESID 36 (P): C 177.390 177.390 177.719 -0.329 RESID 36 (P): CA 63.220 63.220 62.936 0.284 RESID 36 (P): CB 32.470 32.470 32.149 0.321 RESID 37 (G): N 112.033 112.033 113.199 -1.166 RESID 37 (G): C 169.261 169.261 174.404 -5.143 RESID 37 (G): CA 46.457 46.457 44.845 1.612 RESID 37 (G): H 9.349 9.349 8.694 0.655 RESID 38 (G): N 109.050 109.050 108.581 0.469 RESID 38 (G): C 175.177 175.177 174.560 0.617 RESID 38 (G): H 8.756 8.756 8.193 0.563 RESID 39 (G): N 107.730 107.730 106.538 1.192 RESID 39 (G): C 173.870 173.870 173.908 -0.038 RESID 39 (G): CA 44.258 44.258 45.728 -1.470 RESID 39 (G): H 7.725 7.725 7.842 -0.117 RESID 40 (G): N 107.183 107.183 111.763 -4.580 RESID 40 (G): C 173.067 173.067 173.202 -0.135 RESID 40 (G): CA 43.760 43.760 45.951 -2.191 RESID 40 (G): H 8.096 8.096 8.241 -0.145 RESID 41 (E): N 119.455 119.455 122.209 -2.754 RESID 41 (E): HA 4.178 4.178 4.500 -0.322 RESID 41 (E): C 175.900 175.900 175.287 0.613 RESID 41 (E): CA 56.377 56.377 55.653 0.724 RESID 41 (E): CB 30.600 30.600 30.441 0.159 RESID 41 (E): H 8.199 8.199 8.477 -0.278 RESID 42 (D): N 119.784 119.784 122.508 -2.724 RESID 42 (D): HA 4.857 4.857 5.155 -0.298 RESID 42 (D): C 176.474 176.474 175.700 0.774 RESID 42 (D): CA 55.441 55.441 53.550 1.891 RESID 42 (D): CB 41.488 41.488 42.758 -1.270 RESID 42 (D): H 8.277 8.277 8.367 -0.090 RESID 43 (L): N 122.515 122.515 119.753 2.762 RESID 43 (L): HA 4.687 4.687 5.021 -0.334 RESID 43 (L): C 175.759 175.759 175.199 0.560 RESID 43 (L): CA 53.304 53.304 53.718 -0.414 RESID 43 (L): CB 45.449 45.449 44.267 1.183 RESID 43 (L): H 9.423 9.423 8.172 1.251 RESID 44 (F): N 125.962 125.962 118.136 7.826 RESID 44 (F): HA 3.922 3.922 5.301 -1.379 RESID 44 (F): C 172.844 172.844 174.439 -1.595 RESID 44 (F): CA 57.880 57.880 55.972 1.908 RESID 44 (F): CB 40.350 40.350 40.363 -0.013 RESID 44 (F): H 8.465 8.465 8.139 0.326 RESID 45 (V): N 123.552 123.552 122.022 1.530 RESID 45 (V): HA 4.657 4.657 4.419 0.238 RESID 45 (V): C 177.433 177.433 173.723 3.710 RESID 45 (V): CA 58.460 58.460 60.321 -1.861 RESID 45 (V): CB 34.884 34.884 35.274 -0.390 RESID 45 (V): H 7.715 7.715 8.004 -0.289 RESID 46 (H): N 127.300 127.300 126.153 1.147 RESID 46 (H): HA 4.825 4.825 4.871 -0.046 RESID 46 (H): C 176.469 176.469 174.031 2.438 RESID 46 (H): CA 55.929 55.929 54.269 1.661 RESID 46 (H): CB 34.399 34.399 32.407 1.992 RESID 46 (H): H 9.104 9.104 8.570 0.534 RESID 47 (Q): N 125.105 125.105 125.993 -0.888 RESID 47 (Q): H 8.352 8.352 8.687 -0.335 RESID 48 (T): HA 4.310 4.310 4.250 0.060 RESID 48 (T): C 175.568 175.568 174.812 0.756 RESID 48 (T): CA 64.770 64.770 63.171 1.599 RESID 48 (T): CB 70.054 70.054 69.651 0.403 RESID 49 (N): N 118.142 118.142 118.632 -0.490 RESID 49 (N): HA 5.160 5.160 4.887 0.273 RESID 49 (N): C 172.914 172.914 173.917 -1.003 RESID 49 (N): CA 54.351 54.351 53.245 1.106 RESID 49 (N): CB 40.527 40.527 40.112 0.415 RESID 49 (N): H 8.452 8.452 8.398 0.054 RESID 50 (I): N 119.226 119.226 120.691 -1.465 RESID 50 (I): HA 4.112 4.112 4.238 -0.126 RESID 50 (I): CA 61.606 61.606 60.485 1.121 RESID 50 (I): CB 38.362 38.362 36.673 1.689 RESID 50 (I): H 7.354 7.354 7.751 -0.397 RESID 51 (N): N 128.460 128.460 123.016 5.444 RESID 51 (N): C 174.614 174.614 173.486 1.128 RESID 51 (N): H 9.266 9.266 8.025 1.241 RESID 52 (S): N 117.246 117.246 117.151 0.095 RESID 52 (S): HA 4.413 4.413 4.616 -0.203 RESID 52 (S): C 174.139 174.139 174.281 -0.142 RESID 52 (S): CA 58.378 58.378 56.999 1.379 RESID 52 (S): CB 64.371 64.371 64.231 0.140 RESID 52 (S): H 7.973 7.973 8.498 -0.524 RESID 53 (E): N 123.628 123.628 121.047 2.581 RESID 53 (E): HA 4.298 4.298 4.267 0.031 RESID 53 (E): C 176.960 176.960 176.941 0.019 RESID 53 (E): CA 57.270 57.270 57.644 -0.374 RESID 53 (E): CB 29.861 29.861 29.913 -0.052 RESID 53 (E): H 8.641 8.641 8.619 0.022 RESID 54 (G): N 110.282 110.282 107.806 2.476 RESID 54 (G): CA 44.600 44.600 44.708 -0.108 RESID 54 (G): H 8.225 8.225 7.813 0.412 RESID 55 (F): HA 4.820 4.820 4.785 0.035 RESID 55 (F): C 175.836 175.836 174.399 1.437 RESID 55 (F): CA 52.690 52.690 56.615 -3.925 RESID 55 (F): CB 38.095 38.095 40.715 -2.620 RESID 56 (R): N 120.907 120.907 120.082 0.825 RESID 56 (R): HA 4.264 4.264 4.689 -0.425 RESID 56 (R): C 175.618 175.618 175.305 0.313 RESID 56 (R): CA 55.510 55.510 56.111 -0.601 RESID 56 (R): CB 32.020 32.020 31.364 0.655 RESID 56 (R): H 8.153 8.153 8.714 -0.561 RESID 57 (S): N 123.117 123.117 120.401 2.716 RESID 57 (S): H 7.834 7.834 8.591 -0.757 RESID 58 (L): HA 4.280 4.280 4.812 -0.532 RESID 58 (L): C 174.842 174.842 176.759 -1.917 RESID 58 (L): CA 53.760 53.760 54.759 -0.999 RESID 58 (L): CB 42.580 42.580 44.791 -2.211 RESID 59 (R): N 119.557 119.557 120.342 -0.785 RESID 59 (R): HA 4.585 4.585 4.619 -0.034 RESID 59 (R): C 175.256 175.256 175.260 -0.004 RESID 59 (R): CA 54.112 54.112 54.912 -0.800 RESID 59 (R): CB 32.970 32.970 32.486 0.484 RESID 59 (R): H 8.529 8.529 8.629 -0.100 RESID 60 (E): N 121.597 121.597 121.073 0.524 RESID 60 (E): HA 3.581 3.581 4.248 -0.667 RESID 60 (E): C 177.281 177.281 176.759 0.522 RESID 60 (E): CA 58.301 58.301 57.738 0.563 RESID 60 (E): CB 29.261 29.261 29.738 -0.478 RESID 60 (E): H 8.691 8.691 8.636 0.055 RESID 61 (G): N 113.554 113.554 111.012 2.542 RESID 61 (G): C 174.068 174.068 174.488 -0.420 RESID 61 (G): CA 45.243 45.243 44.763 0.480 RESID 61 (G): H 9.151 9.151 8.816 0.335 RESID 62 (E): N 121.639 121.639 122.438 -0.799 RESID 62 (E): HA 4.204 4.204 4.330 -0.126 RESID 62 (E): C 175.439 175.439 175.987 -0.548 RESID 62 (E): CA 57.342 57.342 57.022 0.320 RESID 62 (E): CB 30.925 30.925 30.696 0.229 RESID 62 (E): H 7.889 7.889 7.699 0.190 RESID 63 (V): N 125.003 125.003 125.097 -0.094 RESID 63 (V): HA 4.748 4.748 4.771 -0.023 RESID 63 (V): C 176.639 176.639 175.811 0.828 RESID 63 (V): CA 62.631 62.631 60.631 2.000 RESID 63 (V): CB 32.357 32.357 33.153 -0.796 RESID 63 (V): H 8.477 8.477 8.260 0.217 RESID 64 (V): N 120.113 120.113 122.003 -1.890 RESID 64 (V): HA 5.004 5.004 4.611 0.393 RESID 64 (V): C 173.790 173.790 173.901 -0.111 RESID 64 (V): CA 58.609 58.609 59.245 -0.636 RESID 64 (V): CB 36.360 36.360 35.601 0.759 RESID 64 (V): H 8.686 8.686 8.791 -0.105 RESID 65 (E): N 120.433 120.433 121.266 -0.833 RESID 65 (E): HA 5.447 5.447 5.421 0.026 RESID 65 (E): C 175.584 175.584 175.688 -0.104 RESID 65 (E): CA 54.390 54.390 54.537 -0.147 RESID 65 (E): CB 34.003 34.003 33.037 0.966 RESID 65 (E): H 9.003 9.003 8.372 0.631 RESID 66 (F): N 116.104 116.104 119.359 -3.255 RESID 66 (F): HA 5.061 5.061 5.071 -0.010 RESID 66 (F): C 173.001 173.001 172.766 0.235 RESID 66 (F): CA 56.857 56.857 56.908 -0.051 RESID 66 (F): CB 41.432 41.432 41.815 -0.383 RESID 66 (F): H 8.172 8.172 7.687 0.485 RESID 67 (E): N 117.574 117.574 118.820 -1.246 RESID 67 (E): HA 4.872 4.872 4.793 0.079 RESID 67 (E): C 175.327 175.327 174.861 0.466 RESID 67 (E): CA 54.641 54.641 54.579 0.062 RESID 67 (E): CB 33.020 33.020 33.640 -0.620 RESID 67 (E): H 8.668 8.668 8.636 0.032 RESID 68 (V): N 120.881 120.881 124.530 -3.649 RESID 68 (V): HA 5.012 5.012 4.399 0.613 RESID 68 (V): C 176.140 176.140 175.670 0.470 RESID 68 (V): CA 62.338 62.338 61.960 0.378 RESID 68 (V): CB 34.006 34.006 32.156 1.850 RESID 68 (V): H 8.748 8.748 8.614 0.134 RESID 69 (E): N 128.110 128.110 129.377 -1.267 RESID 69 (E): HA 4.705 4.705 4.634 0.071 RESID 69 (E): C 174.573 174.573 174.816 -0.243 RESID 69 (E): CA 54.953 54.953 54.666 0.286 RESID 69 (E): CB 34.290 34.290 33.109 1.181 RESID 69 (E): H 9.070 9.070 9.117 -0.047 RESID 70 (A): N 127.944 127.944 128.129 -0.185 RESID 70 (A): HA 5.004 5.004 5.201 -0.197 RESID 70 (A): C 178.073 178.073 177.103 0.970 RESID 70 (A): CA 50.959 50.959 50.897 0.062 RESID 70 (A): CB 19.489 19.489 20.622 -1.133 RESID 70 (A): H 8.671 8.671 8.574 0.097 RESID 71 (G): N 110.340 110.340 111.426 -1.086 RESID 71 (G): CA 44.016 44.016 43.593 0.423 RESID 71 (G): H 8.445 8.445 8.225 0.220 RESID 72 (P): HA 4.417 4.417 4.393 0.024 RESID 72 (P): C 176.835 176.835 176.695 0.140 RESID 72 (P): CA 64.160 64.160 64.529 -0.369 RESID 72 (P): CB 31.880 31.880 31.631 0.249 RESID 73 (D): N 116.498 116.498 118.007 -1.509 RESID 73 (D): HA 4.515 4.515 4.562 -0.047 RESID 73 (D): C 176.775 176.775 177.391 -0.616 RESID 73 (D): CA 53.547 53.547 54.438 -0.891 RESID 73 (D): CB 40.234 40.234 40.442 -0.208 RESID 73 (D): H 8.248 8.248 8.215 0.033 RESID 74 (G): N 107.369 107.369 107.951 -0.582 RESID 74 (G): C 174.331 174.331 173.582 0.749 RESID 74 (G): CA 45.578 45.578 44.880 0.698 RESID 74 (G): H 8.153 8.153 7.684 0.469 RESID 75 (R): N 120.942 120.942 119.738 1.204 RESID 75 (R): HA 4.542 4.542 4.573 -0.031 RESID 75 (R): C 176.652 176.652 174.940 1.712 RESID 75 (R): CA 55.658 55.658 55.812 -0.154 RESID 75 (R): CB 30.909 30.909 31.067 -0.158 RESID 75 (R): H 7.670 7.670 8.130 -0.460 RESID 76 (S): N 120.181 120.181 116.081 4.100 RESID 76 (S): HA 5.035 5.035 5.628 -0.593 RESID 76 (S): C 172.816 172.816 173.887 -1.071 RESID 76 (S): CA 59.080 59.080 56.366 2.714 RESID 76 (S): CB 64.850 64.850 66.221 -1.371 RESID 76 (S): H 8.808 8.808 8.283 0.525 RESID 77 (K): N 121.202 121.202 119.494 1.708 RESID 77 (K): HA 5.174 5.174 4.696 0.478 RESID 77 (K): C 173.706 173.706 174.079 -0.373 RESID 77 (K): CA 54.599 54.599 55.405 -0.806 RESID 77 (K): CB 36.035 36.035 35.276 0.759 RESID 77 (K): H 8.982 8.982 8.777 0.205 RESID 78 (A): N 124.064 124.064 123.390 0.674 RESID 78 (A): HA 5.004 5.004 4.954 0.050 RESID 78 (A): C 175.979 175.979 176.362 -0.383 RESID 78 (A): CA 50.445 50.445 50.889 -0.445 RESID 78 (A): CB 20.136 20.136 19.969 0.167 RESID 78 (A): H 8.706 8.706 8.403 0.303 RESID 79 (V): N 113.264 113.264 116.742 -3.478 RESID 79 (V): HA 4.843 4.843 4.422 0.421 RESID 79 (V): C 174.744 174.744 174.437 0.307 RESID 79 (V): CA 59.073 59.073 59.754 -0.681 RESID 79 (V): CB 35.596 35.596 35.644 -0.048 RESID 79 (V): H 9.165 9.165 7.721 1.444 RESID 80 (N): N 120.084 120.084 115.987 4.097 RESID 80 (N): HA 4.356 4.356 4.330 0.026 RESID 80 (N): C 175.391 175.391 173.868 1.523 RESID 80 (N): CA 53.734 53.734 53.706 0.028 RESID 80 (N): CB 37.121 37.121 36.745 0.376 RESID 80 (N): H 8.923 8.923 8.571 0.352 RESID 81 (V): N 119.178 119.178 119.083 0.095 RESID 81 (V): HA 4.747 4.747 4.575 0.172 RESID 81 (V): C 176.340 176.340 176.487 -0.147 RESID 81 (V): CA 63.160 63.160 62.112 1.048 RESID 81 (V): CB 32.130 32.130 31.305 0.825 RESID 81 (V): H 8.282 8.282 7.670 0.612 N HA C CA CB H RESID 13 (G): -4.793 ----- -0.003 0.653 ----- -0.091 RESID 14 (E): -3.171 -0.014 0.959 0.784 1.119 0.253 RESID 15 (Q): -3.657 -0.052 0.361 0.009 0.111 0.132 RESID 16 (L): -5.085 -0.205 1.870 1.173 1.083 -0.360 RESID 17 (R): 1.430 -0.318 0.332 1.131 -0.977 0.029 RESID 18 (Q): -1.601 -0.140 -0.761 0.821 0.699 0.552 RESID 19 (Q): -2.720 -0.003 2.247 0.118 1.551 -0.238 RESID 20 (G): -0.640 ----- -1.577 1.962 ----- 0.749 RESID 21 (T): -1.073 0.226 -1.325 0.004 -0.074 0.078 RESID 22 (V): 3.632 -0.198 -2.286 -0.940 -0.167 0.891 RESID 23 (K): 14.674 0.132 -0.394 -0.353 1.953 0.699 RESID 24 (W): -6.818 -0.245 -1.181 0.212 2.289 -0.379 RESID 25 (F): 0.424 -0.455 -2.613 1.964 0.885 1.036 RESID 26 (N): 2.842 -0.072 ----- -0.865 -0.084 0.042 RESID 27 (A): 3.122 0.220 0.333 -0.713 -0.656 0.617 RESID 28 (T): 0.464 0.078 0.412 0.375 0.230 -0.200 RESID 29 (K): -0.035 -0.105 -0.067 0.633 1.137 -0.334 RESID 30 (G): 0.028 ----- -0.917 1.308 ----- 0.145 RESID 31 (F): -6.526 0.073 ----- -1.659 1.640 -0.857 RESID 32 (G): -3.401 ----- -1.785 1.856 ----- 0.342 RESID 33 (F): -0.969 0.043 -0.077 -1.380 0.488 0.002 RESID 34 (I): 1.781 -0.326 -0.697 0.250 1.242 0.476 RESID 35 (T): 5.840 0.186 ----- 1.750 1.787 0.803 RESID 36 (P): ----- 0.094 -0.329 0.284 0.321 ----- RESID 37 (G): -1.166 ----- -5.143 1.612 ----- 0.655 RESID 38 (G): 0.469 ----- 0.617 ----- ----- 0.563 RESID 39 (G): 1.192 ----- -0.038 -1.470 ----- -0.117 RESID 40 (G): -4.580 ----- -0.135 -2.191 ----- -0.145 RESID 41 (E): -2.754 -0.322 0.613 0.724 0.159 -0.278 RESID 42 (D): -2.724 -0.298 0.774 1.891 -1.270 -0.090 RESID 43 (L): 2.762 -0.334 0.560 -0.414 1.183 1.251 RESID 44 (F): 7.826 -1.379 -1.595 1.908 -0.013 0.326 RESID 45 (V): 1.530 0.238 3.710 -1.861 -0.390 -0.289 RESID 46 (H): 1.147 -0.046 2.438 1.661 1.992 0.534 RESID 47 (Q): -0.888 ----- ----- ----- ----- -0.335 RESID 48 (T): ----- 0.060 0.756 1.599 0.403 ----- RESID 49 (N): -0.490 0.273 -1.003 1.106 0.415 0.054 RESID 50 (I): -1.465 -0.126 ----- 1.121 1.689 -0.397 RESID 51 (N): 5.444 ----- 1.128 ----- ----- 1.241 RESID 52 (S): 0.095 -0.203 -0.142 1.379 0.140 -0.524 RESID 53 (E): 2.581 0.031 0.019 -0.374 -0.052 0.022 RESID 54 (G): 2.476 ----- ----- -0.108 ----- 0.412 RESID 55 (F): ----- 0.035 1.437 -3.925 -2.620 ----- RESID 56 (R): 0.825 -0.425 0.313 -0.601 0.655 -0.561 RESID 57 (S): 2.716 ----- ----- ----- ----- -0.757 RESID 58 (L): ----- -0.532 -1.917 -0.999 -2.211 ----- RESID 59 (R): -0.785 -0.034 -0.004 -0.800 0.484 -0.100 RESID 60 (E): 0.524 -0.667 0.522 0.563 -0.478 0.055 RESID 61 (G): 2.542 ----- -0.420 0.480 ----- 0.335 RESID 62 (E): -0.799 -0.126 -0.548 0.320 0.229 0.190 RESID 63 (V): -0.094 -0.023 0.828 2.000 -0.796 0.217 RESID 64 (V): -1.890 0.393 -0.111 -0.636 0.759 -0.105 RESID 65 (E): -0.833 0.026 -0.104 -0.147 0.966 0.631 RESID 66 (F): -3.255 -0.010 0.235 -0.051 -0.383 0.485 RESID 67 (E): -1.246 0.079 0.466 0.062 -0.620 0.032 RESID 68 (V): -3.649 0.613 0.470 0.378 1.850 0.134 RESID 69 (E): -1.267 0.071 -0.243 0.286 1.181 -0.047 RESID 70 (A): -0.185 -0.197 0.970 0.062 -1.133 0.097 RESID 71 (G): -1.086 ----- ----- 0.423 ----- 0.220 RESID 72 (P): ----- 0.024 0.140 -0.369 0.249 ----- RESID 73 (D): -1.509 -0.047 -0.616 -0.891 -0.208 0.033 RESID 74 (G): -0.582 ----- 0.749 0.698 ----- 0.469 RESID 75 (R): 1.204 -0.031 1.712 -0.154 -0.158 -0.460 RESID 76 (S): 4.100 -0.593 -1.071 2.714 -1.371 0.525 RESID 77 (K): 1.708 0.478 -0.373 -0.806 0.759 0.205 RESID 78 (A): 0.674 0.050 -0.383 -0.445 0.167 0.303 RESID 79 (V): -3.478 0.421 0.307 -0.681 -0.048 1.444 RESID 80 (N): 4.097 0.026 1.523 0.028 0.376 0.352 RESID 81 (V): 0.095 0.172 -0.147 1.048 0.825 0.612 DATA CS_STAT_INFO N RMS: 3.353 ppm Count: 65 Average Difference: -0.055 +/- 3.378 ppm DATA CS_STAT_INFO HA RMS: 0.386 ppm Count: 76 Average Difference: 0.003 +/- 0.389 ppm DATA CS_STAT_INFO C RMS: 1.292 ppm Count: 62 Average Difference: 0.032 +/- 1.302 ppm DATA CS_STAT_INFO CA RMS: 1.186 ppm Count: 66 Average Difference: -0.217 +/- 1.175 ppm DATA CS_STAT_INFO CB RMS: 1.055 ppm Count: 55 Average Difference: -0.325 +/- 1.014 ppm DATA CS_STAT_INFO HN RMS: 0.502 ppm Count: 65 Average Difference: -0.181 +/- 0.472 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 12 (S): N 116.112 116.112 115.807 0.305 RESID 12 (S): C 175.271 175.271 175.010 0.261 RESID 12 (S): CA 58.570 58.570 59.039 -0.469 RESID 12 (S): CB 63.984 63.984 63.549 0.435 RESID 12 (S): H 8.422 8.422 8.418 0.004 RESID 13 (G): N 111.178 111.178 108.677 2.501 RESID 13 (G): C 174.238 174.238 173.833 0.405 RESID 13 (G): CA 45.520 45.520 44.959 0.561 RESID 13 (G): H 8.537 8.537 7.979 0.558 RESID 14 (E): N 120.547 120.547 115.950 4.597 RESID 14 (E): HA 4.267 4.267 3.947 0.320 RESID 14 (E): C 176.455 176.455 175.532 0.923 RESID 14 (E): CA 56.753 56.753 56.985 -0.232 RESID 14 (E): CB 30.464 30.464 28.072 2.392 RESID 14 (E): H 8.285 8.285 8.589 -0.304 RESID 15 (Q): N 121.185 121.185 117.927 3.258 RESID 15 (Q): HA 4.349 4.349 4.159 0.190 RESID 15 (Q): C 175.494 175.494 175.703 -0.209 RESID 15 (Q): CA 55.670 55.670 56.811 -1.141 RESID 15 (Q): CB 29.410 29.410 29.394 0.016 RESID 15 (Q): H 8.444 8.444 7.996 0.448 RESID 16 (L): N 123.934 123.934 125.129 -1.195 RESID 16 (L): HA 4.341 4.341 4.637 -0.296 RESID 16 (L): C 176.942 176.942 174.763 2.179 RESID 16 (L): CA 55.504 55.504 54.314 1.190 RESID 16 (L): CB 42.519 42.519 45.187 -2.668 RESID 16 (L): H 8.289 8.289 8.508 -0.219 RESID 17 (R): N 122.044 122.044 121.912 0.132 RESID 17 (R): HA 4.464 4.464 5.020 -0.556 RESID 17 (R): C 175.829 175.829 175.172 0.657 RESID 17 (R): CA 55.672 55.672 54.438 1.234 RESID 17 (R): CB 29.830 29.830 31.418 -1.588 RESID 17 (R): H 8.216 8.216 8.476 -0.260 RESID 18 (Q): N 122.488 122.488 123.323 -0.835 RESID 18 (Q): HA 4.334 4.334 4.477 -0.143 RESID 18 (Q): C 172.958 172.958 173.575 -0.617 RESID 18 (Q): CA 54.900 54.900 54.339 0.562 RESID 18 (Q): CB 32.620 32.620 32.436 0.184 RESID 18 (Q): H 8.573 8.573 8.140 0.433 RESID 19 (Q): N 116.301 116.301 118.530 -2.229 RESID 19 (Q): HA 5.378 5.378 5.294 0.084 RESID 19 (Q): C 176.902 176.902 174.572 2.330 RESID 19 (Q): CA 54.215 54.215 54.267 -0.052 RESID 19 (Q): CB 34.638 34.638 33.143 1.495 RESID 19 (Q): H 8.146 8.146 8.404 -0.258 RESID 20 (G): N 109.745 109.745 110.378 -0.633 RESID 20 (G): C 170.989 170.989 172.459 -1.470 RESID 20 (G): CA 45.935 45.935 44.216 1.719 RESID 20 (G): H 8.998 8.998 8.582 0.416 RESID 21 (T): N 112.645 112.645 113.729 -1.084 RESID 21 (T): HA 5.361 5.361 5.232 0.129 RESID 21 (T): C 174.553 174.553 175.538 -0.985 RESID 21 (T): CA 60.025 60.025 59.805 0.220 RESID 21 (T): CB 71.720 71.720 71.650 0.071 RESID 21 (T): H 8.312 8.312 8.393 -0.081 RESID 22 (V): N 125.915 125.915 120.948 4.967 RESID 22 (V): HA 3.649 3.649 3.934 -0.285 RESID 22 (V): C 175.553 175.553 177.911 -2.358 RESID 22 (V): CA 64.618 64.618 65.023 -0.405 RESID 22 (V): CB 31.621 31.621 31.572 0.049 RESID 22 (V): H 9.092 9.092 8.275 0.817 RESID 23 (K): N 135.790 135.790 119.200 16.590 RESID 23 (K): HA 4.301 4.301 4.048 0.253 RESID 23 (K): C 176.301 176.301 176.515 -0.214 RESID 23 (K): CA 58.610 58.610 58.660 -0.050 RESID 23 (K): CB 34.300 34.300 31.369 2.931 RESID 23 (K): H 9.276 9.276 8.558 0.718 RESID 24 (W): N 111.651 111.651 119.412 -7.761 RESID 24 (W): HA 4.623 4.623 4.860 -0.237 RESID 24 (W): C 173.628 173.628 174.581 -0.953 RESID 24 (W): CA 56.300 56.300 56.062 0.238 RESID 24 (W): CB 31.260 31.260 29.871 1.389 RESID 24 (W): H 7.455 7.455 7.658 -0.203 RESID 25 (F): N 121.305 121.305 120.397 0.908 RESID 25 (F): HA 4.285 4.285 4.738 -0.453 RESID 25 (F): C 172.354 172.354 174.923 -2.569 RESID 25 (F): CA 59.372 59.372 57.314 2.058 RESID 25 (F): CB 42.569 42.569 41.798 0.771 RESID 25 (F): H 9.074 9.074 7.980 1.094 RESID 26 (N): N 126.976 126.976 124.109 2.867 RESID 26 (N): HA 4.812 4.812 4.908 -0.096 RESID 26 (N): CA 51.412 51.412 52.449 -1.037 RESID 26 (N): CB 39.086 39.086 39.373 -0.287 RESID 26 (N): H 8.159 8.159 8.120 0.039 RESID 27 (A): N 128.245 128.245 124.761 3.484 RESID 27 (A): HA 4.121 4.121 3.935 0.186 RESID 27 (A): C 179.031 179.031 178.754 0.277 RESID 27 (A): CA 54.425 54.425 55.259 -0.834 RESID 27 (A): CB 18.374 18.374 18.861 -0.487 RESID 27 (A): H 9.036 9.036 8.452 0.584 RESID 28 (T): N 113.994 113.994 113.089 0.905 RESID 28 (T): HA 4.068 4.068 4.023 0.045 RESID 28 (T): C 176.084 176.084 175.845 0.239 RESID 28 (T): CA 65.820 65.820 65.041 0.779 RESID 28 (T): CB 68.291 68.291 68.043 0.248 RESID 28 (T): H 8.065 8.065 8.070 -0.005 RESID 29 (K): N 118.922 118.922 118.933 -0.011 RESID 29 (K): HA 4.256 4.256 4.308 -0.052 RESID 29 (K): C 177.201 177.201 177.474 -0.273 RESID 29 (K): CA 56.888 56.888 56.305 0.583 RESID 29 (K): CB 33.740 33.740 32.798 0.942 RESID 29 (K): H 7.446 7.446 7.566 -0.120 RESID 30 (G): N 107.601 107.601 107.642 -0.041 RESID 30 (G): C 172.004 172.004 173.217 -1.213 RESID 30 (G): CA 46.404 46.404 45.168 1.236 RESID 30 (G): H 8.115 8.115 7.967 0.148 RESID 31 (F): N 112.488 112.488 119.220 -6.732 RESID 31 (F): HA 5.007 5.007 4.598 0.409 RESID 31 (F): CA 55.278 55.278 57.445 -2.167 RESID 31 (F): CB 42.388 42.388 41.075 1.313 RESID 31 (F): H 6.594 6.594 7.440 -0.846 RESID 32 (G): N 105.986 105.986 109.338 -3.352 RESID 32 (G): C 170.292 170.292 171.911 -1.619 RESID 32 (G): CA 45.369 45.369 43.553 1.816 RESID 32 (G): H 8.144 8.144 7.640 0.504 RESID 33 (F): N 115.319 115.319 116.074 -0.755 RESID 33 (F): HA 5.463 5.463 5.321 0.142 RESID 33 (F): C 175.037 175.037 175.058 -0.021 RESID 33 (F): CA 56.295 56.295 57.561 -1.266 RESID 33 (F): CB 44.792 44.792 44.175 0.617 RESID 33 (F): H 7.971 7.971 7.934 0.037 RESID 34 (I): N 122.140 122.140 120.687 1.453 RESID 34 (I): HA 4.317 4.317 4.696 -0.379 RESID 34 (I): C 174.526 174.526 175.066 -0.540 RESID 34 (I): CA 59.797 59.797 59.859 -0.062 RESID 34 (I): CB 42.583 42.583 41.383 1.200 RESID 34 (I): H 9.511 9.511 9.033 0.478 RESID 35 (T): N 126.580 126.580 121.682 4.898 RESID 35 (T): HA 5.143 5.143 4.992 0.151 RESID 35 (T): CA 59.330 59.330 57.678 1.652 RESID 35 (T): CB 70.258 70.258 69.434 0.824 RESID 35 (T): H 9.416 9.416 8.769 0.647 RESID 36 (P): HA 4.599 4.599 4.581 0.018 RESID 36 (P): C 177.390 177.390 177.563 -0.173 RESID 36 (P): CA 63.220 63.220 63.031 0.189 RESID 36 (P): CB 32.470 32.470 31.535 0.935 RESID 37 (G): N 112.033 112.033 114.076 -2.043 RESID 37 (G): C 169.261 169.261 174.432 -5.171 RESID 37 (G): CA 46.457 46.457 44.902 1.555 RESID 37 (G): H 9.349 9.349 8.466 0.883 RESID 38 (G): N 109.050 109.050 109.282 -0.232 RESID 38 (G): C 175.177 175.177 175.420 -0.243 RESID 38 (G): H 8.756 8.756 8.138 0.618 RESID 39 (G): N 107.730 107.730 107.986 -0.256 RESID 39 (G): C 173.870 173.870 175.200 -1.330 RESID 39 (G): CA 44.258 44.258 45.214 -0.956 RESID 39 (G): H 7.725 7.725 8.485 -0.760 RESID 40 (G): N 107.183 107.183 107.906 -0.723 RESID 40 (G): C 173.067 173.067 174.129 -1.062 RESID 40 (G): CA 43.760 43.760 44.958 -1.198 RESID 40 (G): H 8.096 8.096 8.222 -0.126 RESID 41 (E): N 119.455 119.455 123.330 -3.875 RESID 41 (E): HA 4.178 4.178 4.273 -0.095 RESID 41 (E): C 175.900 175.900 175.388 0.512 RESID 41 (E): CA 56.377 56.377 56.305 0.072 RESID 41 (E): CB 30.600 30.600 29.736 0.864 RESID 41 (E): H 8.199 8.199 8.206 -0.007 RESID 42 (D): N 119.784 119.784 122.412 -2.628 RESID 42 (D): HA 4.857 4.857 5.178 -0.321 RESID 42 (D): C 176.474 176.474 175.375 1.099 RESID 42 (D): CA 55.441 55.441 52.638 2.803 RESID 42 (D): CB 41.488 41.488 42.002 -0.514 RESID 42 (D): H 8.277 8.277 8.273 0.004 RESID 43 (L): N 122.515 122.515 122.133 0.382 RESID 43 (L): HA 4.687 4.687 4.642 0.045 RESID 43 (L): C 175.759 175.759 176.678 -0.919 RESID 43 (L): CA 53.304 53.304 54.031 -0.727 RESID 43 (L): CB 45.449 45.449 44.431 1.018 RESID 43 (L): H 9.423 9.423 8.927 0.496 RESID 44 (F): N 125.962 125.962 120.113 5.849 RESID 44 (F): HA 3.922 3.922 5.000 -1.078 RESID 44 (F): C 172.844 172.844 174.954 -2.110 RESID 44 (F): CA 57.880 57.880 56.488 1.392 RESID 44 (F): CB 40.350 40.350 39.910 0.440 RESID 44 (F): H 8.465 8.465 7.897 0.568 RESID 45 (V): N 123.552 123.552 123.523 0.029 RESID 45 (V): HA 4.657 4.657 4.626 0.031 RESID 45 (V): C 177.433 177.433 173.600 3.833 RESID 45 (V): CA 58.460 58.460 59.846 -1.386 RESID 45 (V): CB 34.884 34.884 35.918 -1.034 RESID 45 (V): H 7.715 7.715 8.215 -0.500 RESID 46 (H): N 127.300 127.300 122.747 4.553 RESID 46 (H): HA 4.825 4.825 4.680 0.145 RESID 46 (H): C 176.469 176.469 174.441 2.028 RESID 46 (H): CA 55.929 55.929 53.661 2.268 RESID 46 (H): CB 34.399 34.399 31.637 2.763 RESID 46 (H): H 9.104 9.104 8.353 0.751 RESID 47 (Q): N 125.105 125.105 124.706 0.399 RESID 47 (Q): H 8.352 8.352 8.695 -0.343 RESID 48 (T): HA 4.310 4.310 4.379 -0.069 RESID 48 (T): C 175.568 175.568 174.813 0.755 RESID 48 (T): CA 64.770 64.770 62.626 2.144 RESID 48 (T): CB 70.054 70.054 69.498 0.556 RESID 49 (N): N 118.142 118.142 118.708 -0.566 RESID 49 (N): HA 5.160 5.160 4.815 0.345 RESID 49 (N): C 172.914 172.914 173.608 -0.694 RESID 49 (N): CA 54.351 54.351 53.077 1.274 RESID 49 (N): CB 40.527 40.527 40.016 0.511 RESID 49 (N): H 8.452 8.452 8.381 0.071 RESID 50 (I): N 119.226 119.226 120.291 -1.065 RESID 50 (I): HA 4.112 4.112 4.196 -0.084 RESID 50 (I): CA 61.606 61.606 61.133 0.473 RESID 50 (I): CB 38.362 38.362 36.753 1.609 RESID 50 (I): H 7.354 7.354 7.955 -0.601 RESID 51 (N): N 128.460 128.460 123.172 5.288 RESID 51 (N): C 174.614 174.614 174.412 0.202 RESID 51 (N): H 9.266 9.266 7.898 1.368 RESID 52 (S): N 117.246 117.246 114.233 3.013 RESID 52 (S): HA 4.413 4.413 4.796 -0.383 RESID 52 (S): C 174.139 174.139 174.331 -0.192 RESID 52 (S): CA 58.378 58.378 57.688 0.690 RESID 52 (S): CB 64.371 64.371 65.723 -1.352 RESID 52 (S): H 7.973 7.973 8.335 -0.362 RESID 53 (E): N 123.628 123.628 119.567 4.061 RESID 53 (E): HA 4.298 4.298 4.364 -0.066 RESID 53 (E): C 176.960 176.960 176.603 0.357 RESID 53 (E): CA 57.270 57.270 56.915 0.355 RESID 53 (E): CB 29.861 29.861 30.180 -0.319 RESID 53 (E): H 8.641 8.641 8.598 0.043 RESID 54 (G): N 110.282 110.282 108.109 2.173 RESID 54 (G): CA 44.600 44.600 44.650 -0.050 RESID 54 (G): H 8.225 8.225 7.945 0.280 RESID 55 (F): HA 4.820 4.820 4.882 -0.062 RESID 55 (F): C 175.836 175.836 174.901 0.935 RESID 55 (F): CA 52.690 52.690 57.120 -4.430 RESID 55 (F): CB 38.095 38.095 41.323 -3.228 RESID 56 (R): N 120.907 120.907 124.175 -3.268 RESID 56 (R): HA 4.264 4.264 4.679 -0.415 RESID 56 (R): C 175.618 175.618 175.562 0.056 RESID 56 (R): CA 55.510 55.510 55.575 -0.065 RESID 56 (R): CB 32.020 32.020 31.006 1.014 RESID 56 (R): H 8.153 8.153 8.654 -0.501 RESID 57 (S): N 123.117 123.117 117.807 5.310 RESID 57 (S): H 7.834 7.834 8.327 -0.493 RESID 58 (L): HA 4.280 4.280 4.667 -0.387 RESID 58 (L): C 174.842 174.842 176.352 -1.510 RESID 58 (L): CA 53.760 53.760 54.760 -1.000 RESID 58 (L): CB 42.580 42.580 44.079 -1.499 RESID 59 (R): N 119.557 119.557 121.534 -1.977 RESID 59 (R): HA 4.585 4.585 4.625 -0.040 RESID 59 (R): C 175.256 175.256 175.000 0.256 RESID 59 (R): CA 54.112 54.112 54.518 -0.406 RESID 59 (R): CB 32.970 32.970 32.962 0.008 RESID 59 (R): H 8.529 8.529 8.459 0.070 RESID 60 (E): N 121.597 121.597 120.544 1.053 RESID 60 (E): HA 3.581 3.581 4.197 -0.616 RESID 60 (E): C 177.281 177.281 176.865 0.416 RESID 60 (E): CA 58.301 58.301 57.712 0.589 RESID 60 (E): CB 29.261 29.261 29.557 -0.296 RESID 60 (E): H 8.691 8.691 8.596 0.095 RESID 61 (G): N 113.554 113.554 111.194 2.360 RESID 61 (G): C 174.068 174.068 174.545 -0.477 RESID 61 (G): CA 45.243 45.243 44.805 0.438 RESID 61 (G): H 9.151 9.151 8.803 0.348 RESID 62 (E): N 121.639 121.639 122.688 -1.049 RESID 62 (E): HA 4.204 4.204 4.256 -0.052 RESID 62 (E): C 175.439 175.439 176.099 -0.660 RESID 62 (E): CA 57.342 57.342 57.125 0.217 RESID 62 (E): CB 30.925 30.925 30.599 0.326 RESID 62 (E): H 7.889 7.889 7.713 0.176 RESID 63 (V): N 125.003 125.003 125.590 -0.587 RESID 63 (V): HA 4.748 4.748 4.773 -0.025 RESID 63 (V): C 176.639 176.639 176.487 0.152 RESID 63 (V): CA 62.631 62.631 61.532 1.099 RESID 63 (V): CB 32.357 32.357 32.320 0.037 RESID 63 (V): H 8.477 8.477 8.323 0.154 RESID 64 (V): N 120.113 120.113 120.812 -0.699 RESID 64 (V): HA 5.004 5.004 4.620 0.384 RESID 64 (V): C 173.790 173.790 174.248 -0.458 RESID 64 (V): CA 58.609 58.609 59.394 -0.785 RESID 64 (V): CB 36.360 36.360 35.085 1.275 RESID 64 (V): H 8.686 8.686 9.079 -0.393 RESID 65 (E): N 120.433 120.433 122.474 -2.041 RESID 65 (E): HA 5.447 5.447 5.093 0.354 RESID 65 (E): C 175.584 175.584 175.716 -0.132 RESID 65 (E): CA 54.390 54.390 54.430 -0.040 RESID 65 (E): CB 34.003 34.003 32.919 1.084 RESID 65 (E): H 9.003 9.003 8.624 0.379 RESID 66 (F): N 116.104 116.104 121.283 -5.179 RESID 66 (F): HA 5.061 5.061 5.150 -0.089 RESID 66 (F): C 173.001 173.001 173.331 -0.330 RESID 66 (F): CA 56.857 56.857 55.926 0.931 RESID 66 (F): CB 41.432 41.432 41.988 -0.556 RESID 66 (F): H 8.172 8.172 7.494 0.678 RESID 67 (E): N 117.574 117.574 118.631 -1.057 RESID 67 (E): HA 4.872 4.872 5.413 -0.541 RESID 67 (E): C 175.327 175.327 176.353 -1.026 RESID 67 (E): CA 54.641 54.641 53.942 0.699 RESID 67 (E): CB 33.020 33.020 32.688 0.332 RESID 67 (E): H 8.668 8.668 8.377 0.291 RESID 68 (V): N 120.881 120.881 123.296 -2.415 RESID 68 (V): HA 5.012 5.012 4.483 0.529 RESID 68 (V): C 176.140 176.140 176.130 0.010 RESID 68 (V): CA 62.338 62.338 62.699 -0.361 RESID 68 (V): CB 34.006 34.006 31.437 2.569 RESID 68 (V): H 8.748 8.748 8.107 0.641 RESID 69 (E): N 128.110 128.110 128.178 -0.068 RESID 69 (E): HA 4.705 4.705 4.649 0.056 RESID 69 (E): C 174.573 174.573 174.872 -0.299 RESID 69 (E): CA 54.953 54.953 54.492 0.461 RESID 69 (E): CB 34.290 34.290 33.889 0.401 RESID 69 (E): H 9.070 9.070 9.049 0.021 RESID 70 (A): N 127.944 127.944 127.167 0.777 RESID 70 (A): HA 5.004 5.004 5.198 -0.194 RESID 70 (A): C 178.073 178.073 177.455 0.618 RESID 70 (A): CA 50.959 50.959 50.759 0.200 RESID 70 (A): CB 19.489 19.489 19.910 -0.421 RESID 70 (A): H 8.671 8.671 8.507 0.164 RESID 71 (G): N 110.340 110.340 111.756 -1.416 RESID 71 (G): CA 44.016 44.016 44.009 0.007 RESID 71 (G): H 8.445 8.445 8.113 0.332 RESID 72 (P): HA 4.417 4.417 4.384 0.033 RESID 72 (P): C 176.835 176.835 176.565 0.270 RESID 72 (P): CA 64.160 64.160 64.456 -0.296 RESID 72 (P): CB 31.880 31.880 31.576 0.304 RESID 73 (D): N 116.498 116.498 117.518 -1.020 RESID 73 (D): HA 4.515 4.515 4.572 -0.057 RESID 73 (D): C 176.775 176.775 177.332 -0.557 RESID 73 (D): CA 53.547 53.547 54.527 -0.980 RESID 73 (D): CB 40.234 40.234 40.648 -0.414 RESID 73 (D): H 8.248 8.248 8.272 -0.024 RESID 74 (G): N 107.369 107.369 108.648 -1.279 RESID 74 (G): C 174.331 174.331 174.226 0.105 RESID 74 (G): CA 45.578 45.578 44.865 0.713 RESID 74 (G): H 8.153 8.153 7.727 0.426 RESID 75 (R): N 120.942 120.942 121.264 -0.322 RESID 75 (R): HA 4.542 4.542 4.421 0.121 RESID 75 (R): C 176.652 176.652 175.763 0.889 RESID 75 (R): CA 55.658 55.658 56.145 -0.487 RESID 75 (R): CB 30.909 30.909 30.985 -0.076 RESID 75 (R): H 7.670 7.670 8.420 -0.750 RESID 76 (S): N 120.181 120.181 116.838 3.343 RESID 76 (S): HA 5.035 5.035 5.587 -0.552 RESID 76 (S): C 172.816 172.816 174.334 -1.518 RESID 76 (S): CA 59.080 59.080 56.862 2.218 RESID 76 (S): CB 64.850 64.850 65.340 -0.490 RESID 76 (S): H 8.808 8.808 8.425 0.383 RESID 77 (K): N 121.202 121.202 118.625 2.577 RESID 77 (K): HA 5.174 5.174 4.795 0.379 RESID 77 (K): C 173.706 173.706 174.101 -0.395 RESID 77 (K): CA 54.599 54.599 55.303 -0.704 RESID 77 (K): CB 36.035 36.035 35.641 0.394 RESID 77 (K): H 8.982 8.982 8.537 0.445 RESID 78 (A): N 124.064 124.064 123.710 0.354 RESID 78 (A): HA 5.004 5.004 4.862 0.142 RESID 78 (A): C 175.979 175.979 176.348 -0.369 RESID 78 (A): CA 50.445 50.445 50.736 -0.291 RESID 78 (A): CB 20.136 20.136 20.105 0.031 RESID 78 (A): H 8.706 8.706 8.652 0.054 RESID 79 (V): N 113.264 113.264 116.117 -2.853 RESID 79 (V): HA 4.843 4.843 4.375 0.468 RESID 79 (V): C 174.744 174.744 174.407 0.337 RESID 79 (V): CA 59.073 59.073 60.262 -1.189 RESID 79 (V): CB 35.596 35.596 35.918 -0.322 RESID 79 (V): H 9.165 9.165 7.628 1.537 RESID 80 (N): N 120.084 120.084 114.853 5.231 RESID 80 (N): HA 4.356 4.356 4.330 0.026 RESID 80 (N): C 175.391 175.391 173.908 1.483 RESID 80 (N): CA 53.734 53.734 53.658 0.076 RESID 80 (N): CB 37.121 37.121 36.744 0.377 RESID 80 (N): H 8.923 8.923 8.598 0.325 RESID 81 (V): N 119.178 119.178 118.130 1.048 RESID 81 (V): HA 4.747 4.747 4.289 0.458 RESID 81 (V): C 176.340 176.340 176.810 -0.470 RESID 81 (V): CA 63.160 63.160 62.246 0.914 RESID 81 (V): CB 32.130 32.130 31.203 0.927 RESID 81 (V): H 8.282 8.282 7.709 0.573 N HA C CA CB H RESID 13 (G): 2.501 ----- 0.405 0.561 ----- 0.558 RESID 14 (E): 4.597 0.320 0.923 -0.232 2.392 -0.304 RESID 15 (Q): 3.258 0.190 -0.209 -1.141 0.016 0.448 RESID 16 (L): -1.195 -0.296 2.179 1.190 -2.668 -0.219 RESID 17 (R): 0.132 -0.556 0.657 1.234 -1.588 -0.260 RESID 18 (Q): -0.835 -0.143 -0.617 0.562 0.184 0.433 RESID 19 (Q): -2.229 0.084 2.330 -0.052 1.495 -0.258 RESID 20 (G): -0.633 ----- -1.470 1.719 ----- 0.416 RESID 21 (T): -1.084 0.129 -0.985 0.220 0.071 -0.081 RESID 22 (V): 4.967 -0.285 -2.358 -0.405 0.049 0.817 RESID 23 (K): 16.590 0.253 -0.214 -0.050 2.931 0.718 RESID 24 (W): -7.761 -0.237 -0.953 0.238 1.389 -0.203 RESID 25 (F): 0.908 -0.453 -2.569 2.058 0.771 1.094 RESID 26 (N): 2.867 -0.096 ----- -1.037 -0.287 0.039 RESID 27 (A): 3.484 0.186 0.277 -0.834 -0.487 0.584 RESID 28 (T): 0.905 0.045 0.239 0.779 0.248 -0.005 RESID 29 (K): -0.011 -0.052 -0.273 0.583 0.942 -0.120 RESID 30 (G): -0.041 ----- -1.213 1.236 ----- 0.148 RESID 31 (F): -6.732 0.409 ----- -2.167 1.313 -0.846 RESID 32 (G): -3.352 ----- -1.619 1.816 ----- 0.504 RESID 33 (F): -0.755 0.142 -0.021 -1.266 0.617 0.037 RESID 34 (I): 1.453 -0.379 -0.540 -0.062 1.200 0.478 RESID 35 (T): 4.898 0.151 ----- 1.652 0.824 0.647 RESID 36 (P): ----- 0.018 -0.173 0.189 0.935 ----- RESID 37 (G): -2.043 ----- -5.171 1.555 ----- 0.883 RESID 38 (G): -0.232 ----- -0.243 ----- ----- 0.618 RESID 39 (G): -0.256 ----- -1.330 -0.956 ----- -0.760 RESID 40 (G): -0.723 ----- -1.062 -1.198 ----- -0.126 RESID 41 (E): -3.875 -0.095 0.512 0.072 0.864 -0.007 RESID 42 (D): -2.628 -0.321 1.099 2.803 -0.514 0.004 RESID 43 (L): 0.382 0.045 -0.919 -0.727 1.018 0.496 RESID 44 (F): 5.849 -1.078 -2.110 1.392 0.440 0.568 RESID 45 (V): 0.029 0.031 3.833 -1.386 -1.034 -0.500 RESID 46 (H): 4.553 0.145 2.028 2.268 2.763 0.751 RESID 47 (Q): 0.399 ----- ----- ----- ----- -0.343 RESID 48 (T): ----- -0.069 0.755 2.144 0.556 ----- RESID 49 (N): -0.566 0.345 -0.694 1.274 0.511 0.071 RESID 50 (I): -1.065 -0.084 ----- 0.473 1.609 -0.601 RESID 51 (N): 5.288 ----- 0.202 ----- ----- 1.368 RESID 52 (S): 3.013 -0.383 -0.192 0.690 -1.352 -0.362 RESID 53 (E): 4.061 -0.066 0.357 0.355 -0.319 0.043 RESID 54 (G): 2.173 ----- ----- -0.050 ----- 0.280 RESID 55 (F): ----- -0.062 0.935 -4.430 -3.228 ----- RESID 56 (R): -3.268 -0.415 0.056 -0.065 1.014 -0.501 RESID 57 (S): 5.310 ----- ----- ----- ----- -0.493 RESID 58 (L): ----- -0.387 -1.510 -1.000 -1.499 ----- RESID 59 (R): -1.977 -0.040 0.256 -0.406 0.008 0.070 RESID 60 (E): 1.053 -0.616 0.416 0.589 -0.296 0.095 RESID 61 (G): 2.360 ----- -0.477 0.438 ----- 0.348 RESID 62 (E): -1.049 -0.052 -0.660 0.217 0.326 0.176 RESID 63 (V): -0.587 -0.025 0.152 1.099 0.037 0.154 RESID 64 (V): -0.699 0.384 -0.458 -0.785 1.275 -0.393 RESID 65 (E): -2.041 0.354 -0.132 -0.040 1.084 0.379 RESID 66 (F): -5.179 -0.089 -0.330 0.931 -0.556 0.678 RESID 67 (E): -1.057 -0.541 -1.026 0.699 0.332 0.291 RESID 68 (V): -2.415 0.529 0.010 -0.361 2.569 0.641 RESID 69 (E): -0.068 0.056 -0.299 0.461 0.401 0.021 RESID 70 (A): 0.777 -0.194 0.618 0.200 -0.421 0.164 RESID 71 (G): -1.416 ----- ----- 0.007 ----- 0.332 RESID 72 (P): ----- 0.033 0.270 -0.296 0.304 ----- RESID 73 (D): -1.020 -0.057 -0.557 -0.980 -0.414 -0.024 RESID 74 (G): -1.279 ----- 0.105 0.713 ----- 0.426 RESID 75 (R): -0.322 0.121 0.889 -0.487 -0.076 -0.750 RESID 76 (S): 3.343 -0.552 -1.518 2.218 -0.490 0.383 RESID 77 (K): 2.577 0.379 -0.395 -0.704 0.394 0.445 RESID 78 (A): 0.354 0.142 -0.369 -0.291 0.031 0.054 RESID 79 (V): -2.853 0.468 0.337 -1.189 -0.322 1.537 RESID 80 (N): 5.231 0.026 1.483 0.076 0.377 0.325 RESID 81 (V): 1.048 0.458 -0.470 0.914 0.927 0.573 DATA CS_STAT_INFO N RMS: 3.515 ppm Count: 65 Average Difference: -0.514 +/- 3.504 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 76 Average Difference: -0.014 +/- 0.378 ppm DATA CS_STAT_INFO C RMS: 1.281 ppm Count: 62 Average Difference: 0.186 +/- 1.278 ppm DATA CS_STAT_INFO CA RMS: 1.186 ppm Count: 66 Average Difference: -0.190 +/- 1.180 ppm DATA CS_STAT_INFO CB RMS: 1.184 ppm Count: 55 Average Difference: -0.311 +/- 1.153 ppm DATA CS_STAT_INFO HN RMS: 0.515 ppm Count: 65 Average Difference: -0.184 +/- 0.485 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 12 (S): N 116.112 116.112 117.175 -1.063 RESID 12 (S): C 175.271 175.271 175.838 -0.567 RESID 12 (S): CA 58.570 58.570 58.218 0.352 RESID 12 (S): CB 63.984 63.984 63.518 0.466 RESID 12 (S): H 8.422 8.422 8.338 0.084 RESID 13 (G): N 111.178 111.178 109.552 1.626 RESID 13 (G): C 174.238 174.238 174.003 0.235 RESID 13 (G): CA 45.520 45.520 44.992 0.528 RESID 13 (G): H 8.537 8.537 8.029 0.508 RESID 14 (E): N 120.547 120.547 119.444 1.103 RESID 14 (E): HA 4.267 4.267 4.584 -0.317 RESID 14 (E): C 176.455 176.455 175.443 1.012 RESID 14 (E): CA 56.753 56.753 55.555 1.198 RESID 14 (E): CB 30.464 30.464 30.982 -0.518 RESID 14 (E): H 8.285 8.285 8.052 0.233 RESID 15 (Q): N 121.185 121.185 123.483 -2.298 RESID 15 (Q): HA 4.349 4.349 4.403 -0.054 RESID 15 (Q): C 175.494 175.494 175.066 0.428 RESID 15 (Q): CA 55.670 55.670 55.920 -0.250 RESID 15 (Q): CB 29.410 29.410 29.218 0.192 RESID 15 (Q): H 8.444 8.444 8.413 0.031 RESID 16 (L): N 123.934 123.934 123.814 0.120 RESID 16 (L): HA 4.341 4.341 4.559 -0.218 RESID 16 (L): C 176.942 176.942 174.706 2.236 RESID 16 (L): CA 55.504 55.504 55.037 0.467 RESID 16 (L): CB 42.519 42.519 45.193 -2.674 RESID 16 (L): H 8.289 8.289 8.188 0.101 RESID 17 (R): N 122.044 122.044 121.631 0.413 RESID 17 (R): HA 4.464 4.464 4.641 -0.177 RESID 17 (R): C 175.829 175.829 175.456 0.373 RESID 17 (R): CA 55.672 55.672 54.643 1.029 RESID 17 (R): CB 29.830 29.830 31.120 -1.290 RESID 17 (R): H 8.216 8.216 8.218 -0.002 RESID 18 (Q): N 122.488 122.488 123.607 -1.119 RESID 18 (Q): HA 4.334 4.334 4.476 -0.142 RESID 18 (Q): C 172.958 172.958 173.669 -0.711 RESID 18 (Q): CA 54.900 54.900 54.517 0.383 RESID 18 (Q): CB 32.620 32.620 32.404 0.216 RESID 18 (Q): H 8.573 8.573 7.930 0.643 RESID 19 (Q): N 116.301 116.301 120.387 -4.086 RESID 19 (Q): HA 5.378 5.378 5.341 0.037 RESID 19 (Q): C 176.902 176.902 174.568 2.334 RESID 19 (Q): CA 54.215 54.215 54.217 -0.002 RESID 19 (Q): CB 34.638 34.638 33.950 0.688 RESID 19 (Q): H 8.146 8.146 8.375 -0.229 RESID 20 (G): N 109.745 109.745 109.396 0.349 RESID 20 (G): C 170.989 170.989 172.193 -1.204 RESID 20 (G): CA 45.935 45.935 44.139 1.796 RESID 20 (G): H 8.998 8.998 8.244 0.754 RESID 21 (T): N 112.645 112.645 113.213 -0.568 RESID 21 (T): HA 5.361 5.361 5.329 0.032 RESID 21 (T): C 174.553 174.553 176.267 -1.714 RESID 21 (T): CA 60.025 60.025 59.854 0.171 RESID 21 (T): CB 71.720 71.720 71.641 0.079 RESID 21 (T): H 8.312 8.312 8.269 0.043 RESID 22 (V): N 125.915 125.915 122.476 3.439 RESID 22 (V): HA 3.649 3.649 3.774 -0.125 RESID 22 (V): C 175.553 175.553 177.796 -2.243 RESID 22 (V): CA 64.618 64.618 66.180 -1.562 RESID 22 (V): CB 31.621 31.621 31.340 0.281 RESID 22 (V): H 9.092 9.092 8.172 0.920 RESID 23 (K): N 135.790 135.790 119.148 16.642 RESID 23 (K): HA 4.301 4.301 3.993 0.308 RESID 23 (K): C 176.301 176.301 176.467 -0.166 RESID 23 (K): CA 58.610 58.610 58.619 -0.009 RESID 23 (K): CB 34.300 34.300 31.468 2.832 RESID 23 (K): H 9.276 9.276 8.456 0.820 RESID 24 (W): N 111.651 111.651 119.611 -7.960 RESID 24 (W): HA 4.623 4.623 4.817 -0.194 RESID 24 (W): C 173.628 173.628 174.807 -1.179 RESID 24 (W): CA 56.300 56.300 55.640 0.660 RESID 24 (W): CB 31.260 31.260 29.738 1.522 RESID 24 (W): H 7.455 7.455 7.546 -0.091 RESID 25 (F): N 121.305 121.305 120.765 0.540 RESID 25 (F): HA 4.285 4.285 4.806 -0.521 RESID 25 (F): C 172.354 172.354 174.586 -2.232 RESID 25 (F): CA 59.372 59.372 57.198 2.174 RESID 25 (F): CB 42.569 42.569 42.243 0.326 RESID 25 (F): H 9.074 9.074 8.054 1.020 RESID 26 (N): N 126.976 126.976 124.687 2.289 RESID 26 (N): HA 4.812 4.812 4.893 -0.081 RESID 26 (N): CA 51.412 51.412 52.050 -0.638 RESID 26 (N): CB 39.086 39.086 38.474 0.612 RESID 26 (N): H 8.159 8.159 8.234 -0.075 RESID 27 (A): N 128.245 128.245 126.715 1.530 RESID 27 (A): HA 4.121 4.121 4.164 -0.043 RESID 27 (A): C 179.031 179.031 179.217 -0.186 RESID 27 (A): CA 54.425 54.425 55.048 -0.623 RESID 27 (A): CB 18.374 18.374 18.736 -0.362 RESID 27 (A): H 9.036 9.036 8.859 0.177 RESID 28 (T): N 113.994 113.994 113.812 0.182 RESID 28 (T): HA 4.068 4.068 4.021 0.046 RESID 28 (T): C 176.084 176.084 176.327 -0.243 RESID 28 (T): CA 65.820 65.820 64.760 1.060 RESID 28 (T): CB 68.291 68.291 68.487 -0.196 RESID 28 (T): H 8.065 8.065 8.088 -0.023 RESID 29 (K): N 118.922 118.922 119.277 -0.355 RESID 29 (K): HA 4.256 4.256 4.336 -0.080 RESID 29 (K): C 177.201 177.201 177.661 -0.460 RESID 29 (K): CA 56.888 56.888 56.491 0.397 RESID 29 (K): CB 33.740 33.740 33.003 0.737 RESID 29 (K): H 7.446 7.446 8.085 -0.639 RESID 30 (G): N 107.601 107.601 107.115 0.486 RESID 30 (G): C 172.004 172.004 172.838 -0.834 RESID 30 (G): CA 46.404 46.404 45.141 1.263 RESID 30 (G): H 8.115 8.115 7.900 0.215 RESID 31 (F): N 112.488 112.488 118.773 -6.285 RESID 31 (F): HA 5.007 5.007 4.707 0.300 RESID 31 (F): CA 55.278 55.278 57.086 -1.808 RESID 31 (F): CB 42.388 42.388 40.888 1.500 RESID 31 (F): H 6.594 6.594 7.667 -1.073 RESID 32 (G): N 105.986 105.986 109.143 -3.157 RESID 32 (G): C 170.292 170.292 171.739 -1.447 RESID 32 (G): CA 45.369 45.369 43.135 2.234 RESID 32 (G): H 8.144 8.144 7.566 0.578 RESID 33 (F): N 115.319 115.319 115.582 -0.263 RESID 33 (F): HA 5.463 5.463 5.363 0.100 RESID 33 (F): C 175.037 175.037 175.100 -0.063 RESID 33 (F): CA 56.295 56.295 57.423 -1.128 RESID 33 (F): CB 44.792 44.792 44.248 0.544 RESID 33 (F): H 7.971 7.971 7.842 0.129 RESID 34 (I): N 122.140 122.140 120.735 1.405 RESID 34 (I): HA 4.317 4.317 4.660 -0.343 RESID 34 (I): C 174.526 174.526 175.217 -0.691 RESID 34 (I): CA 59.797 59.797 59.934 -0.138 RESID 34 (I): CB 42.583 42.583 40.954 1.629 RESID 34 (I): H 9.511 9.511 9.034 0.477 RESID 35 (T): N 126.580 126.580 122.227 4.353 RESID 35 (T): HA 5.143 5.143 4.899 0.244 RESID 35 (T): CA 59.330 59.330 57.882 1.448 RESID 35 (T): CB 70.258 70.258 68.678 1.580 RESID 35 (T): H 9.416 9.416 8.877 0.539 RESID 36 (P): HA 4.599 4.599 4.727 -0.128 RESID 36 (P): C 177.390 177.390 177.144 0.246 RESID 36 (P): CA 63.220 63.220 63.057 0.163 RESID 36 (P): CB 32.470 32.470 32.264 0.206 RESID 37 (G): N 112.033 112.033 111.237 0.796 RESID 37 (G): C 169.261 169.261 174.957 -5.696 RESID 37 (G): CA 46.457 46.457 44.863 1.594 RESID 37 (G): H 9.349 9.349 8.655 0.694 RESID 38 (G): N 109.050 109.050 108.289 0.761 RESID 38 (G): C 175.177 175.177 174.344 0.833 RESID 38 (G): H 8.756 8.756 8.233 0.523 RESID 39 (G): N 107.730 107.730 105.345 2.385 RESID 39 (G): C 173.870 173.870 173.658 0.212 RESID 39 (G): CA 44.258 44.258 44.776 -0.518 RESID 39 (G): H 7.725 7.725 7.584 0.141 RESID 40 (G): N 107.183 107.183 108.875 -1.692 RESID 40 (G): C 173.067 173.067 173.258 -0.191 RESID 40 (G): CA 43.760 43.760 44.691 -0.931 RESID 40 (G): H 8.096 8.096 7.582 0.514 RESID 41 (E): N 119.455 119.455 122.112 -2.657 RESID 41 (E): HA 4.178 4.178 4.245 -0.067 RESID 41 (E): C 175.900 175.900 176.404 -0.504 RESID 41 (E): CA 56.377 56.377 56.715 -0.338 RESID 41 (E): CB 30.600 30.600 29.893 0.707 RESID 41 (E): H 8.199 8.199 8.559 -0.360 RESID 42 (D): N 119.784 119.784 122.621 -2.837 RESID 42 (D): HA 4.857 4.857 4.798 0.059 RESID 42 (D): C 176.474 176.474 175.511 0.963 RESID 42 (D): CA 55.441 55.441 53.720 1.721 RESID 42 (D): CB 41.488 41.488 41.434 0.054 RESID 42 (D): H 8.277 8.277 8.309 -0.032 RESID 43 (L): N 122.515 122.515 122.285 0.230 RESID 43 (L): HA 4.687 4.687 4.907 -0.220 RESID 43 (L): C 175.759 175.759 176.302 -0.543 RESID 43 (L): CA 53.304 53.304 53.608 -0.304 RESID 43 (L): CB 45.449 45.449 46.180 -0.731 RESID 43 (L): H 9.423 9.423 8.504 0.919 RESID 44 (F): N 125.962 125.962 121.098 4.864 RESID 44 (F): HA 3.922 3.922 4.989 -1.067 RESID 44 (F): C 172.844 172.844 174.497 -1.653 RESID 44 (F): CA 57.880 57.880 56.318 1.562 RESID 44 (F): CB 40.350 40.350 39.944 0.406 RESID 44 (F): H 8.465 8.465 8.700 -0.235 RESID 45 (V): N 123.552 123.552 124.225 -0.673 RESID 45 (V): HA 4.657 4.657 4.266 0.391 RESID 45 (V): C 177.433 177.433 173.494 3.939 RESID 45 (V): CA 58.460 58.460 60.782 -2.321 RESID 45 (V): CB 34.884 34.884 34.963 -0.079 RESID 45 (V): H 7.715 7.715 7.915 -0.200 RESID 46 (H): N 127.300 127.300 126.888 0.412 RESID 46 (H): HA 4.825 4.825 4.797 0.028 RESID 46 (H): C 176.469 176.469 173.960 2.509 RESID 46 (H): CA 55.929 55.929 54.315 1.614 RESID 46 (H): CB 34.399 34.399 31.668 2.731 RESID 46 (H): H 9.104 9.104 8.551 0.553 RESID 47 (Q): N 125.105 125.105 125.539 -0.434 RESID 47 (Q): H 8.352 8.352 8.693 -0.341 RESID 48 (T): HA 4.310 4.310 4.340 -0.030 RESID 48 (T): C 175.568 175.568 174.788 0.780 RESID 48 (T): CA 64.770 64.770 63.024 1.746 RESID 48 (T): CB 70.054 70.054 69.483 0.571 RESID 49 (N): N 118.142 118.142 118.610 -0.468 RESID 49 (N): HA 5.160 5.160 4.828 0.332 RESID 49 (N): C 172.914 172.914 173.851 -0.937 RESID 49 (N): CA 54.351 54.351 53.428 0.923 RESID 49 (N): CB 40.527 40.527 39.458 1.069 RESID 49 (N): H 8.452 8.452 8.410 0.042 RESID 50 (I): N 119.226 119.226 119.604 -0.378 RESID 50 (I): HA 4.112 4.112 4.167 -0.055 RESID 50 (I): CA 61.606 61.606 60.833 0.773 RESID 50 (I): CB 38.362 38.362 36.735 1.627 RESID 50 (I): H 7.354 7.354 7.900 -0.546 RESID 51 (N): N 128.460 128.460 123.412 5.048 RESID 51 (N): C 174.614 174.614 174.188 0.426 RESID 51 (N): H 9.266 9.266 7.877 1.389 RESID 52 (S): N 117.246 117.246 116.964 0.282 RESID 52 (S): HA 4.413 4.413 4.861 -0.448 RESID 52 (S): C 174.139 174.139 174.334 -0.195 RESID 52 (S): CA 58.378 58.378 57.289 1.089 RESID 52 (S): CB 64.371 64.371 65.462 -1.091 RESID 52 (S): H 7.973 7.973 8.532 -0.559 RESID 53 (E): N 123.628 123.628 120.070 3.558 RESID 53 (E): HA 4.298 4.298 4.236 0.062 RESID 53 (E): C 176.960 176.960 176.832 0.128 RESID 53 (E): CA 57.270 57.270 56.837 0.433 RESID 53 (E): CB 29.861 29.861 30.035 -0.174 RESID 53 (E): H 8.641 8.641 8.605 0.036 RESID 54 (G): N 110.282 110.282 108.436 1.846 RESID 54 (G): CA 44.600 44.600 43.947 0.653 RESID 54 (G): H 8.225 8.225 7.676 0.549 RESID 55 (F): HA 4.820 4.820 4.441 0.379 RESID 55 (F): C 175.836 175.836 175.897 -0.061 RESID 55 (F): CA 52.690 52.690 57.380 -4.690 RESID 55 (F): CB 38.095 38.095 40.228 -2.133 RESID 56 (R): N 120.907 120.907 121.636 -0.729 RESID 56 (R): HA 4.264 4.264 4.664 -0.400 RESID 56 (R): C 175.618 175.618 175.085 0.533 RESID 56 (R): CA 55.510 55.510 55.337 0.173 RESID 56 (R): CB 32.020 32.020 31.803 0.217 RESID 56 (R): H 8.153 8.153 8.614 -0.461 RESID 57 (S): N 123.117 123.117 117.176 5.941 RESID 57 (S): H 7.834 7.834 8.321 -0.487 RESID 58 (L): HA 4.280 4.280 4.632 -0.352 RESID 58 (L): C 174.842 174.842 176.761 -1.919 RESID 58 (L): CA 53.760 53.760 54.159 -0.399 RESID 58 (L): CB 42.580 42.580 43.723 -1.143 RESID 59 (R): N 119.557 119.557 121.819 -2.262 RESID 59 (R): HA 4.585 4.585 4.489 0.096 RESID 59 (R): C 175.256 175.256 175.598 -0.342 RESID 59 (R): CA 54.112 54.112 55.234 -1.122 RESID 59 (R): CB 32.970 32.970 32.003 0.967 RESID 59 (R): H 8.529 8.529 8.474 0.055 RESID 60 (E): N 121.597 121.597 119.568 2.029 RESID 60 (E): HA 3.581 3.581 4.086 -0.505 RESID 60 (E): C 177.281 177.281 176.522 0.759 RESID 60 (E): CA 58.301 58.301 57.147 1.154 RESID 60 (E): CB 29.261 29.261 29.849 -0.588 RESID 60 (E): H 8.691 8.691 8.530 0.161 RESID 61 (G): N 113.554 113.554 111.436 2.118 RESID 61 (G): C 174.068 174.068 174.700 -0.632 RESID 61 (G): CA 45.243 45.243 44.656 0.587 RESID 61 (G): H 9.151 9.151 8.680 0.471 RESID 62 (E): N 121.639 121.639 122.584 -0.945 RESID 62 (E): HA 4.204 4.204 4.282 -0.078 RESID 62 (E): C 175.439 175.439 176.309 -0.870 RESID 62 (E): CA 57.342 57.342 56.930 0.412 RESID 62 (E): CB 30.925 30.925 30.521 0.404 RESID 62 (E): H 7.889 7.889 7.722 0.167 RESID 63 (V): N 125.003 125.003 127.383 -2.380 RESID 63 (V): HA 4.748 4.748 4.814 -0.066 RESID 63 (V): C 176.639 176.639 176.104 0.535 RESID 63 (V): CA 62.631 62.631 61.778 0.853 RESID 63 (V): CB 32.357 32.357 32.794 -0.437 RESID 63 (V): H 8.477 8.477 8.389 0.088 RESID 64 (V): N 120.113 120.113 122.956 -2.843 RESID 64 (V): HA 5.004 5.004 4.904 0.100 RESID 64 (V): C 173.790 173.790 174.445 -0.655 RESID 64 (V): CA 58.609 58.609 58.831 -0.222 RESID 64 (V): CB 36.360 36.360 35.355 1.004 RESID 64 (V): H 8.686 8.686 8.993 -0.307 RESID 65 (E): N 120.433 120.433 121.078 -0.645 RESID 65 (E): HA 5.447 5.447 5.318 0.129 RESID 65 (E): C 175.584 175.584 175.281 0.303 RESID 65 (E): CA 54.390 54.390 54.481 -0.091 RESID 65 (E): CB 34.003 34.003 33.233 0.770 RESID 65 (E): H 9.003 9.003 8.335 0.668 RESID 66 (F): N 116.104 116.104 120.294 -4.190 RESID 66 (F): HA 5.061 5.061 5.091 -0.030 RESID 66 (F): C 173.001 173.001 172.748 0.253 RESID 66 (F): CA 56.857 56.857 56.751 0.106 RESID 66 (F): CB 41.432 41.432 41.672 -0.240 RESID 66 (F): H 8.172 8.172 7.954 0.218 RESID 67 (E): N 117.574 117.574 118.452 -0.878 RESID 67 (E): HA 4.872 4.872 5.175 -0.303 RESID 67 (E): C 175.327 175.327 175.708 -0.381 RESID 67 (E): CA 54.641 54.641 54.033 0.608 RESID 67 (E): CB 33.020 33.020 33.243 -0.223 RESID 67 (E): H 8.668 8.668 8.618 0.050 RESID 68 (V): N 120.881 120.881 122.752 -1.871 RESID 68 (V): HA 5.012 5.012 4.345 0.667 RESID 68 (V): C 176.140 176.140 176.108 0.032 RESID 68 (V): CA 62.338 62.338 62.363 -0.025 RESID 68 (V): CB 34.006 34.006 31.226 2.780 RESID 68 (V): H 8.748 8.748 8.433 0.315 RESID 69 (E): N 128.110 128.110 127.962 0.148 RESID 69 (E): HA 4.705 4.705 4.648 0.057 RESID 69 (E): C 174.573 174.573 175.003 -0.430 RESID 69 (E): CA 54.953 54.953 54.234 0.719 RESID 69 (E): CB 34.290 34.290 33.656 0.634 RESID 69 (E): H 9.070 9.070 9.191 -0.121 RESID 70 (A): N 127.944 127.944 128.334 -0.390 RESID 70 (A): HA 5.004 5.004 5.071 -0.067 RESID 70 (A): C 178.073 178.073 176.610 1.463 RESID 70 (A): CA 50.959 50.959 50.823 0.136 RESID 70 (A): CB 19.489 19.489 20.930 -1.441 RESID 70 (A): H 8.671 8.671 8.621 0.050 RESID 71 (G): N 110.340 110.340 110.046 0.294 RESID 71 (G): CA 44.016 44.016 43.432 0.584 RESID 71 (G): H 8.445 8.445 8.044 0.401 RESID 72 (P): HA 4.417 4.417 4.392 0.025 RESID 72 (P): C 176.835 176.835 176.745 0.090 RESID 72 (P): CA 64.160 64.160 64.444 -0.284 RESID 72 (P): CB 31.880 31.880 31.620 0.260 RESID 73 (D): N 116.498 116.498 117.829 -1.331 RESID 73 (D): HA 4.515 4.515 4.542 -0.027 RESID 73 (D): C 176.775 176.775 177.427 -0.652 RESID 73 (D): CA 53.547 53.547 54.658 -1.111 RESID 73 (D): CB 40.234 40.234 40.825 -0.591 RESID 73 (D): H 8.248 8.248 8.314 -0.066 RESID 74 (G): N 107.369 107.369 108.039 -0.670 RESID 74 (G): C 174.331 174.331 173.442 0.889 RESID 74 (G): CA 45.578 45.578 44.979 0.599 RESID 74 (G): H 8.153 8.153 7.708 0.445 RESID 75 (R): N 120.942 120.942 119.910 1.032 RESID 75 (R): HA 4.542 4.542 4.605 -0.063 RESID 75 (R): C 176.652 176.652 175.221 1.431 RESID 75 (R): CA 55.658 55.658 55.418 0.240 RESID 75 (R): CB 30.909 30.909 31.250 -0.341 RESID 75 (R): H 7.670 7.670 8.030 -0.360 RESID 76 (S): N 120.181 120.181 118.308 1.873 RESID 76 (S): HA 5.035 5.035 5.484 -0.449 RESID 76 (S): C 172.816 172.816 174.278 -1.462 RESID 76 (S): CA 59.080 59.080 57.556 1.524 RESID 76 (S): CB 64.850 64.850 65.025 -0.174 RESID 76 (S): H 8.808 8.808 8.474 0.334 RESID 77 (K): N 121.202 121.202 122.743 -1.541 RESID 77 (K): HA 5.174 5.174 4.751 0.423 RESID 77 (K): C 173.706 173.706 174.651 -0.945 RESID 77 (K): CA 54.599 54.599 54.226 0.373 RESID 77 (K): CB 36.035 36.035 36.391 -0.356 RESID 77 (K): H 8.982 8.982 9.021 -0.039 RESID 78 (A): N 124.064 124.064 123.648 0.416 RESID 78 (A): HA 5.004 5.004 4.957 0.047 RESID 78 (A): C 175.979 175.979 175.976 0.003 RESID 78 (A): CA 50.445 50.445 50.905 -0.460 RESID 78 (A): CB 20.136 20.136 20.046 0.090 RESID 78 (A): H 8.706 8.706 8.463 0.243 RESID 79 (V): N 113.264 113.264 117.992 -4.728 RESID 79 (V): HA 4.843 4.843 4.413 0.430 RESID 79 (V): C 174.744 174.744 174.652 0.092 RESID 79 (V): CA 59.073 59.073 60.364 -1.291 RESID 79 (V): CB 35.596 35.596 35.692 -0.096 RESID 79 (V): H 9.165 9.165 7.639 1.526 RESID 80 (N): N 120.084 120.084 115.277 4.807 RESID 80 (N): HA 4.356 4.356 4.348 0.008 RESID 80 (N): C 175.391 175.391 173.913 1.478 RESID 80 (N): CA 53.734 53.734 53.715 0.019 RESID 80 (N): CB 37.121 37.121 36.854 0.267 RESID 80 (N): H 8.923 8.923 8.572 0.351 RESID 81 (V): N 119.178 119.178 118.637 0.541 RESID 81 (V): HA 4.747 4.747 4.417 0.330 RESID 81 (V): C 176.340 176.340 177.172 -0.832 RESID 81 (V): CA 63.160 63.160 61.695 1.465 RESID 81 (V): CB 32.130 32.130 31.782 0.348 RESID 81 (V): H 8.282 8.282 7.763 0.519 N HA C CA CB H RESID 13 (G): 1.626 ----- 0.235 0.528 ----- 0.508 RESID 14 (E): 1.103 -0.317 1.012 1.198 -0.518 0.233 RESID 15 (Q): -2.298 -0.054 0.428 -0.250 0.192 0.031 RESID 16 (L): 0.120 -0.218 2.236 0.467 -2.674 0.101 RESID 17 (R): 0.413 -0.177 0.373 1.029 -1.290 -0.002 RESID 18 (Q): -1.119 -0.142 -0.711 0.383 0.216 0.643 RESID 19 (Q): -4.086 0.037 2.334 -0.002 0.688 -0.229 RESID 20 (G): 0.349 ----- -1.204 1.796 ----- 0.754 RESID 21 (T): -0.568 0.032 -1.714 0.171 0.079 0.043 RESID 22 (V): 3.439 -0.125 -2.243 -1.562 0.281 0.920 RESID 23 (K): 16.642 0.308 -0.166 -0.009 2.832 0.820 RESID 24 (W): -7.960 -0.194 -1.179 0.660 1.522 -0.091 RESID 25 (F): 0.540 -0.521 -2.232 2.174 0.326 1.020 RESID 26 (N): 2.289 -0.081 ----- -0.638 0.612 -0.075 RESID 27 (A): 1.530 -0.043 -0.186 -0.623 -0.362 0.177 RESID 28 (T): 0.182 0.046 -0.243 1.060 -0.196 -0.023 RESID 29 (K): -0.355 -0.080 -0.460 0.397 0.737 -0.639 RESID 30 (G): 0.486 ----- -0.834 1.263 ----- 0.215 RESID 31 (F): -6.285 0.300 ----- -1.808 1.500 -1.073 RESID 32 (G): -3.157 ----- -1.447 2.234 ----- 0.578 RESID 33 (F): -0.263 0.100 -0.063 -1.128 0.544 0.129 RESID 34 (I): 1.405 -0.343 -0.691 -0.138 1.629 0.477 RESID 35 (T): 4.353 0.244 ----- 1.448 1.580 0.539 RESID 36 (P): ----- -0.128 0.246 0.163 0.206 ----- RESID 37 (G): 0.796 ----- -5.696 1.594 ----- 0.694 RESID 38 (G): 0.761 ----- 0.833 ----- ----- 0.523 RESID 39 (G): 2.385 ----- 0.212 -0.518 ----- 0.141 RESID 40 (G): -1.692 ----- -0.191 -0.931 ----- 0.514 RESID 41 (E): -2.657 -0.067 -0.504 -0.338 0.707 -0.360 RESID 42 (D): -2.837 0.059 0.963 1.721 0.054 -0.032 RESID 43 (L): 0.230 -0.220 -0.543 -0.304 -0.731 0.919 RESID 44 (F): 4.864 -1.067 -1.653 1.562 0.406 -0.235 RESID 45 (V): -0.673 0.391 3.939 -2.321 -0.079 -0.200 RESID 46 (H): 0.412 0.028 2.509 1.614 2.731 0.553 RESID 47 (Q): -0.434 ----- ----- ----- ----- -0.341 RESID 48 (T): ----- -0.030 0.780 1.746 0.571 ----- RESID 49 (N): -0.468 0.332 -0.937 0.923 1.069 0.042 RESID 50 (I): -0.378 -0.055 ----- 0.773 1.627 -0.546 RESID 51 (N): 5.048 ----- 0.426 ----- ----- 1.389 RESID 52 (S): 0.282 -0.448 -0.195 1.089 -1.091 -0.559 RESID 53 (E): 3.558 0.062 0.128 0.433 -0.174 0.036 RESID 54 (G): 1.846 ----- ----- 0.653 ----- 0.549 RESID 55 (F): ----- 0.379 -0.061 -4.690 -2.133 ----- RESID 56 (R): -0.729 -0.400 0.533 0.173 0.217 -0.461 RESID 57 (S): 5.941 ----- ----- ----- ----- -0.487 RESID 58 (L): ----- -0.352 -1.919 -0.399 -1.143 ----- RESID 59 (R): -2.262 0.096 -0.342 -1.122 0.967 0.055 RESID 60 (E): 2.029 -0.505 0.759 1.154 -0.588 0.161 RESID 61 (G): 2.118 ----- -0.632 0.587 ----- 0.471 RESID 62 (E): -0.945 -0.078 -0.870 0.412 0.404 0.167 RESID 63 (V): -2.380 -0.066 0.535 0.853 -0.437 0.088 RESID 64 (V): -2.843 0.100 -0.655 -0.222 1.004 -0.307 RESID 65 (E): -0.645 0.129 0.303 -0.091 0.770 0.668 RESID 66 (F): -4.190 -0.030 0.253 0.106 -0.240 0.218 RESID 67 (E): -0.878 -0.303 -0.381 0.608 -0.223 0.050 RESID 68 (V): -1.871 0.667 0.032 -0.025 2.780 0.315 RESID 69 (E): 0.148 0.057 -0.430 0.719 0.634 -0.121 RESID 70 (A): -0.390 -0.067 1.463 0.136 -1.441 0.050 RESID 71 (G): 0.294 ----- ----- 0.584 ----- 0.401 RESID 72 (P): ----- 0.025 0.090 -0.284 0.260 ----- RESID 73 (D): -1.331 -0.027 -0.652 -1.111 -0.591 -0.066 RESID 74 (G): -0.670 ----- 0.889 0.599 ----- 0.445 RESID 75 (R): 1.032 -0.063 1.431 0.240 -0.341 -0.360 RESID 76 (S): 1.873 -0.449 -1.462 1.524 -0.174 0.334 RESID 77 (K): -1.541 0.423 -0.945 0.373 -0.356 -0.039 RESID 78 (A): 0.416 0.047 0.003 -0.460 0.090 0.243 RESID 79 (V): -4.728 0.430 0.092 -1.291 -0.096 1.526 RESID 80 (N): 4.807 0.008 1.478 0.019 0.267 0.351 RESID 81 (V): 0.541 0.330 -0.832 1.465 0.348 0.519 DATA CS_STAT_INFO N RMS: 3.265 ppm Count: 65 Average Difference: -0.187 +/- 3.285 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 76 Average Difference: 0.005 +/- 0.360 ppm DATA CS_STAT_INFO C RMS: 1.341 ppm Count: 62 Average Difference: 0.134 +/- 1.345 ppm DATA CS_STAT_INFO CA RMS: 1.159 ppm Count: 66 Average Difference: -0.253 +/- 1.140 ppm DATA CS_STAT_INFO CB RMS: 1.075 ppm Count: 55 Average Difference: -0.244 +/- 1.057 ppm DATA CS_STAT_INFO HN RMS: 0.506 ppm Count: 65 Average Difference: -0.192 +/- 0.472 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 12 (S): N 116.112 116.112 114.973 1.139 RESID 12 (S): C 175.271 175.271 175.212 0.059 RESID 12 (S): CA 58.570 58.570 58.655 -0.085 RESID 12 (S): CB 63.984 63.984 63.538 0.446 RESID 12 (S): H 8.422 8.422 8.413 0.009 RESID 13 (G): N 111.178 111.178 111.889 -0.711 RESID 13 (G): C 174.238 174.238 173.978 0.260 RESID 13 (G): CA 45.520 45.520 45.129 0.391 RESID 13 (G): H 8.537 8.537 8.619 -0.082 RESID 14 (E): N 120.547 120.547 120.383 0.164 RESID 14 (E): HA 4.267 4.267 4.574 -0.307 RESID 14 (E): C 176.455 176.455 175.995 0.460 RESID 14 (E): CA 56.753 56.753 55.972 0.781 RESID 14 (E): CB 30.464 30.464 30.691 -0.227 RESID 14 (E): H 8.285 8.285 8.095 0.190 RESID 15 (Q): N 121.185 121.185 120.619 0.566 RESID 15 (Q): HA 4.349 4.349 4.586 -0.237 RESID 15 (Q): C 175.494 175.494 174.817 0.677 RESID 15 (Q): CA 55.670 55.670 55.016 0.654 RESID 15 (Q): CB 29.410 29.410 29.976 -0.566 RESID 15 (Q): H 8.444 8.444 8.458 -0.014 RESID 16 (L): N 123.934 123.934 125.040 -1.106 RESID 16 (L): HA 4.341 4.341 4.555 -0.214 RESID 16 (L): C 176.942 176.942 175.516 1.426 RESID 16 (L): CA 55.504 55.504 54.725 0.779 RESID 16 (L): CB 42.519 42.519 41.301 1.218 RESID 16 (L): H 8.289 8.289 8.542 -0.253 RESID 17 (R): N 122.044 122.044 121.084 0.960 RESID 17 (R): HA 4.464 4.464 4.610 -0.146 RESID 17 (R): C 175.829 175.829 175.693 0.136 RESID 17 (R): CA 55.672 55.672 54.527 1.145 RESID 17 (R): CB 29.830 29.830 30.182 -0.352 RESID 17 (R): H 8.216 8.216 8.275 -0.059 RESID 18 (Q): N 122.488 122.488 123.823 -1.335 RESID 18 (Q): HA 4.334 4.334 4.465 -0.131 RESID 18 (Q): C 172.958 172.958 173.747 -0.789 RESID 18 (Q): CA 54.900 54.900 53.962 0.938 RESID 18 (Q): CB 32.620 32.620 32.023 0.597 RESID 18 (Q): H 8.573 8.573 7.802 0.771 RESID 19 (Q): N 116.301 116.301 121.048 -4.747 RESID 19 (Q): HA 5.378 5.378 5.114 0.264 RESID 19 (Q): C 176.902 176.902 174.845 2.057 RESID 19 (Q): CA 54.215 54.215 54.200 0.015 RESID 19 (Q): CB 34.638 34.638 33.376 1.262 RESID 19 (Q): H 8.146 8.146 8.378 -0.232 RESID 20 (G): N 109.745 109.745 110.027 -0.282 RESID 20 (G): C 170.989 170.989 173.043 -2.054 RESID 20 (G): CA 45.935 45.935 44.141 1.794 RESID 20 (G): H 8.998 8.998 8.122 0.876 RESID 21 (T): N 112.645 112.645 115.939 -3.294 RESID 21 (T): HA 5.361 5.361 5.260 0.101 RESID 21 (T): C 174.553 174.553 176.273 -1.720 RESID 21 (T): CA 60.025 60.025 59.819 0.206 RESID 21 (T): CB 71.720 71.720 71.203 0.517 RESID 21 (T): H 8.312 8.312 8.063 0.249 RESID 22 (V): N 125.915 125.915 123.083 2.832 RESID 22 (V): HA 3.649 3.649 3.831 -0.182 RESID 22 (V): C 175.553 175.553 177.866 -2.313 RESID 22 (V): CA 64.618 64.618 65.327 -0.709 RESID 22 (V): CB 31.621 31.621 31.326 0.295 RESID 22 (V): H 9.092 9.092 8.260 0.832 RESID 23 (K): N 135.790 135.790 120.732 15.058 RESID 23 (K): HA 4.301 4.301 4.070 0.231 RESID 23 (K): C 176.301 176.301 176.587 -0.286 RESID 23 (K): CA 58.610 58.610 58.906 -0.296 RESID 23 (K): CB 34.300 34.300 32.053 2.247 RESID 23 (K): H 9.276 9.276 8.532 0.744 RESID 24 (W): N 111.651 111.651 118.944 -7.293 RESID 24 (W): HA 4.623 4.623 4.778 -0.155 RESID 24 (W): C 173.628 173.628 175.169 -1.541 RESID 24 (W): CA 56.300 56.300 56.278 0.022 RESID 24 (W): CB 31.260 31.260 29.593 1.667 RESID 24 (W): H 7.455 7.455 7.647 -0.192 RESID 25 (F): N 121.305 121.305 119.383 1.922 RESID 25 (F): HA 4.285 4.285 4.904 -0.619 RESID 25 (F): C 172.354 172.354 174.512 -2.158 RESID 25 (F): CA 59.372 59.372 56.891 2.481 RESID 25 (F): CB 42.569 42.569 42.510 0.060 RESID 25 (F): H 9.074 9.074 7.971 1.103 RESID 26 (N): N 126.976 126.976 124.433 2.543 RESID 26 (N): HA 4.812 4.812 4.889 -0.077 RESID 26 (N): CA 51.412 51.412 52.345 -0.933 RESID 26 (N): CB 39.086 39.086 39.153 -0.067 RESID 26 (N): H 8.159 8.159 8.196 -0.037 RESID 27 (A): N 128.245 128.245 126.571 1.674 RESID 27 (A): HA 4.121 4.121 4.115 0.006 RESID 27 (A): C 179.031 179.031 179.217 -0.186 RESID 27 (A): CA 54.425 54.425 55.115 -0.690 RESID 27 (A): CB 18.374 18.374 18.708 -0.334 RESID 27 (A): H 9.036 9.036 8.822 0.214 RESID 28 (T): N 113.994 113.994 113.108 0.886 RESID 28 (T): HA 4.068 4.068 4.034 0.034 RESID 28 (T): C 176.084 176.084 176.118 -0.034 RESID 28 (T): CA 65.820 65.820 64.809 1.010 RESID 28 (T): CB 68.291 68.291 68.444 -0.153 RESID 28 (T): H 8.065 8.065 8.148 -0.083 RESID 29 (K): N 118.922 118.922 118.698 0.224 RESID 29 (K): HA 4.256 4.256 4.342 -0.086 RESID 29 (K): C 177.201 177.201 177.358 -0.157 RESID 29 (K): CA 56.888 56.888 56.292 0.596 RESID 29 (K): CB 33.740 33.740 33.327 0.413 RESID 29 (K): H 7.446 7.446 7.911 -0.465 RESID 30 (G): N 107.601 107.601 107.525 0.076 RESID 30 (G): C 172.004 172.004 173.287 -1.283 RESID 30 (G): CA 46.404 46.404 45.101 1.303 RESID 30 (G): H 8.115 8.115 8.047 0.068 RESID 31 (F): N 112.488 112.488 119.371 -6.883 RESID 31 (F): HA 5.007 5.007 4.806 0.201 RESID 31 (F): CA 55.278 55.278 57.049 -1.771 RESID 31 (F): CB 42.388 42.388 41.130 1.258 RESID 31 (F): H 6.594 6.594 7.796 -1.202 RESID 32 (G): N 105.986 105.986 109.793 -3.807 RESID 32 (G): C 170.292 170.292 171.806 -1.514 RESID 32 (G): CA 45.369 45.369 43.001 2.368 RESID 32 (G): H 8.144 8.144 8.508 -0.364 RESID 33 (F): N 115.319 115.319 116.305 -0.986 RESID 33 (F): HA 5.463 5.463 5.219 0.244 RESID 33 (F): C 175.037 175.037 175.037 0.000 RESID 33 (F): CA 56.295 56.295 57.639 -1.344 RESID 33 (F): CB 44.792 44.792 44.175 0.617 RESID 33 (F): H 7.971 7.971 7.774 0.197 RESID 34 (I): N 122.140 122.140 122.571 -0.431 RESID 34 (I): HA 4.317 4.317 4.657 -0.340 RESID 34 (I): C 174.526 174.526 175.228 -0.702 RESID 34 (I): CA 59.797 59.797 59.446 0.351 RESID 34 (I): CB 42.583 42.583 40.042 2.541 RESID 34 (I): H 9.511 9.511 8.527 0.984 RESID 35 (T): N 126.580 126.580 119.085 7.495 RESID 35 (T): HA 5.143 5.143 4.830 0.313 RESID 35 (T): CA 59.330 59.330 58.248 1.082 RESID 35 (T): CB 70.258 70.258 68.236 2.022 RESID 35 (T): H 9.416 9.416 8.731 0.685 RESID 36 (P): HA 4.599 4.599 4.524 0.075 RESID 36 (P): C 177.390 177.390 177.842 -0.452 RESID 36 (P): CA 63.220 63.220 63.061 0.159 RESID 36 (P): CB 32.470 32.470 32.109 0.361 RESID 37 (G): N 112.033 112.033 109.529 2.504 RESID 37 (G): C 169.261 169.261 174.628 -5.367 RESID 37 (G): CA 46.457 46.457 44.639 1.818 RESID 37 (G): H 9.349 9.349 8.561 0.788 RESID 38 (G): N 109.050 109.050 108.651 0.399 RESID 38 (G): C 175.177 175.177 174.706 0.471 RESID 38 (G): H 8.756 8.756 7.907 0.849 RESID 39 (G): N 107.730 107.730 106.613 1.117 RESID 39 (G): C 173.870 173.870 173.990 -0.120 RESID 39 (G): CA 44.258 44.258 44.541 -0.283 RESID 39 (G): H 7.725 7.725 8.082 -0.357 RESID 40 (G): N 107.183 107.183 108.696 -1.513 RESID 40 (G): C 173.067 173.067 173.223 -0.156 RESID 40 (G): CA 43.760 43.760 45.044 -1.284 RESID 40 (G): H 8.096 8.096 7.929 0.167 RESID 41 (E): N 119.455 119.455 122.434 -2.979 RESID 41 (E): HA 4.178 4.178 4.477 -0.299 RESID 41 (E): C 175.900 175.900 176.212 -0.312 RESID 41 (E): CA 56.377 56.377 56.215 0.162 RESID 41 (E): CB 30.600 30.600 30.213 0.387 RESID 41 (E): H 8.199 8.199 8.440 -0.241 RESID 42 (D): N 119.784 119.784 121.681 -1.897 RESID 42 (D): HA 4.857 4.857 5.412 -0.555 RESID 42 (D): C 176.474 176.474 175.848 0.626 RESID 42 (D): CA 55.441 55.441 53.082 2.359 RESID 42 (D): CB 41.488 41.488 42.072 -0.584 RESID 42 (D): H 8.277 8.277 8.300 -0.023 RESID 43 (L): N 122.515 122.515 117.444 5.071 RESID 43 (L): HA 4.687 4.687 4.979 -0.292 RESID 43 (L): C 175.759 175.759 175.698 0.061 RESID 43 (L): CA 53.304 53.304 53.815 -0.511 RESID 43 (L): CB 45.449 45.449 44.227 1.222 RESID 43 (L): H 9.423 9.423 8.189 1.234 RESID 44 (F): N 125.962 125.962 119.207 6.755 RESID 44 (F): HA 3.922 3.922 4.534 -0.612 RESID 44 (F): C 172.844 172.844 176.231 -3.387 RESID 44 (F): CA 57.880 57.880 58.180 -0.300 RESID 44 (F): CB 40.350 40.350 39.770 0.580 RESID 44 (F): H 8.465 8.465 8.533 -0.068 RESID 45 (V): N 123.552 123.552 123.932 -0.380 RESID 45 (V): HA 4.657 4.657 4.546 0.111 RESID 45 (V): C 177.433 177.433 173.452 3.981 RESID 45 (V): CA 58.460 58.460 60.370 -1.910 RESID 45 (V): CB 34.884 34.884 34.826 0.058 RESID 45 (V): H 7.715 7.715 8.096 -0.381 RESID 46 (H): N 127.300 127.300 123.983 3.317 RESID 46 (H): HA 4.825 4.825 4.872 -0.047 RESID 46 (H): C 176.469 176.469 174.070 2.399 RESID 46 (H): CA 55.929 55.929 53.546 2.383 RESID 46 (H): CB 34.399 34.399 31.520 2.879 RESID 46 (H): H 9.104 9.104 8.100 1.004 RESID 47 (Q): N 125.105 125.105 123.595 1.510 RESID 47 (Q): H 8.352 8.352 8.574 -0.222 RESID 48 (T): HA 4.310 4.310 4.458 -0.148 RESID 48 (T): C 175.568 175.568 175.030 0.538 RESID 48 (T): CA 64.770 64.770 62.818 1.952 RESID 48 (T): CB 70.054 70.054 69.505 0.549 RESID 49 (N): N 118.142 118.142 118.406 -0.264 RESID 49 (N): HA 5.160 5.160 4.894 0.266 RESID 49 (N): C 172.914 172.914 173.812 -0.898 RESID 49 (N): CA 54.351 54.351 53.117 1.234 RESID 49 (N): CB 40.527 40.527 39.710 0.817 RESID 49 (N): H 8.452 8.452 8.301 0.151 RESID 50 (I): N 119.226 119.226 120.862 -1.636 RESID 50 (I): HA 4.112 4.112 4.156 -0.044 RESID 50 (I): CA 61.606 61.606 60.606 1.000 RESID 50 (I): CB 38.362 38.362 36.405 1.957 RESID 50 (I): H 7.354 7.354 7.818 -0.464 RESID 51 (N): N 128.460 128.460 123.815 4.645 RESID 51 (N): C 174.614 174.614 174.391 0.223 RESID 51 (N): H 9.266 9.266 8.004 1.262 RESID 52 (S): N 117.246 117.246 118.303 -1.057 RESID 52 (S): HA 4.413 4.413 4.810 -0.397 RESID 52 (S): C 174.139 174.139 174.343 -0.204 RESID 52 (S): CA 58.378 58.378 57.373 1.005 RESID 52 (S): CB 64.371 64.371 65.252 -0.881 RESID 52 (S): H 7.973 7.973 8.453 -0.480 RESID 53 (E): N 123.628 123.628 121.351 2.277 RESID 53 (E): HA 4.298 4.298 4.340 -0.042 RESID 53 (E): C 176.960 176.960 176.295 0.665 RESID 53 (E): CA 57.270 57.270 56.950 0.320 RESID 53 (E): CB 29.861 29.861 30.100 -0.239 RESID 53 (E): H 8.641 8.641 8.574 0.067 RESID 54 (G): N 110.282 110.282 108.382 1.900 RESID 54 (G): CA 44.600 44.600 44.658 -0.058 RESID 54 (G): H 8.225 8.225 7.849 0.376 RESID 55 (F): HA 4.820 4.820 4.884 -0.064 RESID 55 (F): C 175.836 175.836 174.460 1.376 RESID 55 (F): CA 52.690 52.690 56.414 -3.724 RESID 55 (F): CB 38.095 38.095 39.950 -1.855 RESID 56 (R): N 120.907 120.907 121.881 -0.974 RESID 56 (R): HA 4.264 4.264 4.736 -0.472 RESID 56 (R): C 175.618 175.618 175.784 -0.166 RESID 56 (R): CA 55.510 55.510 55.934 -0.424 RESID 56 (R): CB 32.020 32.020 31.851 0.169 RESID 56 (R): H 8.153 8.153 8.680 -0.527 RESID 57 (S): N 123.117 123.117 120.114 3.003 RESID 57 (S): H 7.834 7.834 8.632 -0.798 RESID 58 (L): HA 4.280 4.280 4.698 -0.418 RESID 58 (L): C 174.842 174.842 176.601 -1.759 RESID 58 (L): CA 53.760 53.760 54.590 -0.830 RESID 58 (L): CB 42.580 42.580 43.980 -1.399 RESID 59 (R): N 119.557 119.557 122.360 -2.803 RESID 59 (R): HA 4.585 4.585 4.651 -0.066 RESID 59 (R): C 175.256 175.256 175.138 0.118 RESID 59 (R): CA 54.112 54.112 54.527 -0.415 RESID 59 (R): CB 32.970 32.970 32.101 0.869 RESID 59 (R): H 8.529 8.529 8.474 0.055 RESID 60 (E): N 121.597 121.597 120.549 1.048 RESID 60 (E): HA 3.581 3.581 4.117 -0.536 RESID 60 (E): C 177.281 177.281 176.539 0.742 RESID 60 (E): CA 58.301 58.301 57.663 0.638 RESID 60 (E): CB 29.261 29.261 29.588 -0.327 RESID 60 (E): H 8.691 8.691 8.622 0.069 RESID 61 (G): N 113.554 113.554 111.988 1.566 RESID 61 (G): C 174.068 174.068 174.301 -0.233 RESID 61 (G): CA 45.243 45.243 44.736 0.507 RESID 61 (G): H 9.151 9.151 8.638 0.513 RESID 62 (E): N 121.639 121.639 122.262 -0.623 RESID 62 (E): HA 4.204 4.204 4.293 -0.089 RESID 62 (E): C 175.439 175.439 176.051 -0.612 RESID 62 (E): CA 57.342 57.342 56.656 0.686 RESID 62 (E): CB 30.925 30.925 30.490 0.435 RESID 62 (E): H 7.889 7.889 7.729 0.160 RESID 63 (V): N 125.003 125.003 126.119 -1.116 RESID 63 (V): HA 4.748 4.748 4.719 0.029 RESID 63 (V): C 176.639 176.639 175.980 0.659 RESID 63 (V): CA 62.631 62.631 60.898 1.733 RESID 63 (V): CB 32.357 32.357 33.036 -0.679 RESID 63 (V): H 8.477 8.477 8.225 0.252 RESID 64 (V): N 120.113 120.113 124.334 -4.221 RESID 64 (V): HA 5.004 5.004 4.658 0.346 RESID 64 (V): C 173.790 173.790 174.160 -0.370 RESID 64 (V): CA 58.609 58.609 59.463 -0.854 RESID 64 (V): CB 36.360 36.360 34.998 1.363 RESID 64 (V): H 8.686 8.686 8.925 -0.239 RESID 65 (E): N 120.433 120.433 119.748 0.685 RESID 65 (E): HA 5.447 5.447 5.258 0.189 RESID 65 (E): C 175.584 175.584 175.157 0.427 RESID 65 (E): CA 54.390 54.390 54.946 -0.556 RESID 65 (E): CB 34.003 34.003 33.344 0.659 RESID 65 (E): H 9.003 9.003 7.923 1.080 RESID 66 (F): N 116.104 116.104 120.416 -4.312 RESID 66 (F): HA 5.061 5.061 5.096 -0.035 RESID 66 (F): C 173.001 173.001 172.836 0.165 RESID 66 (F): CA 56.857 56.857 56.826 0.031 RESID 66 (F): CB 41.432 41.432 41.657 -0.225 RESID 66 (F): H 8.172 8.172 7.730 0.442 RESID 67 (E): N 117.574 117.574 119.178 -1.604 RESID 67 (E): HA 4.872 4.872 5.027 -0.155 RESID 67 (E): C 175.327 175.327 175.313 0.014 RESID 67 (E): CA 54.641 54.641 54.191 0.450 RESID 67 (E): CB 33.020 33.020 33.095 -0.075 RESID 67 (E): H 8.668 8.668 8.611 0.057 RESID 68 (V): N 120.881 120.881 122.656 -1.775 RESID 68 (V): HA 5.012 5.012 4.485 0.527 RESID 68 (V): C 176.140 176.140 176.317 -0.177 RESID 68 (V): CA 62.338 62.338 62.212 0.126 RESID 68 (V): CB 34.006 34.006 31.471 2.535 RESID 68 (V): H 8.748 8.748 8.510 0.238 RESID 69 (E): N 128.110 128.110 128.596 -0.486 RESID 69 (E): HA 4.705 4.705 4.698 0.007 RESID 69 (E): C 174.573 174.573 174.635 -0.062 RESID 69 (E): CA 54.953 54.953 54.620 0.333 RESID 69 (E): CB 34.290 34.290 33.579 0.711 RESID 69 (E): H 9.070 9.070 9.225 -0.155 RESID 70 (A): N 127.944 127.944 127.855 0.089 RESID 70 (A): HA 5.004 5.004 5.210 -0.206 RESID 70 (A): C 178.073 178.073 177.225 0.848 RESID 70 (A): CA 50.959 50.959 50.738 0.221 RESID 70 (A): CB 19.489 19.489 20.479 -0.990 RESID 70 (A): H 8.671 8.671 8.546 0.125 RESID 71 (G): N 110.340 110.340 111.578 -1.238 RESID 71 (G): CA 44.016 44.016 43.626 0.390 RESID 71 (G): H 8.445 8.445 8.163 0.282 RESID 72 (P): HA 4.417 4.417 4.373 0.044 RESID 72 (P): C 176.835 176.835 176.738 0.097 RESID 72 (P): CA 64.160 64.160 64.410 -0.250 RESID 72 (P): CB 31.880 31.880 31.613 0.267 RESID 73 (D): N 116.498 116.498 117.221 -0.723 RESID 73 (D): HA 4.515 4.515 4.596 -0.081 RESID 73 (D): C 176.775 176.775 177.556 -0.781 RESID 73 (D): CA 53.547 53.547 54.513 -0.966 RESID 73 (D): CB 40.234 40.234 41.022 -0.788 RESID 73 (D): H 8.248 8.248 8.493 -0.245 RESID 74 (G): N 107.369 107.369 107.931 -0.562 RESID 74 (G): C 174.331 174.331 173.793 0.538 RESID 74 (G): CA 45.578 45.578 44.782 0.795 RESID 74 (G): H 8.153 8.153 7.514 0.639 RESID 75 (R): N 120.942 120.942 121.157 -0.215 RESID 75 (R): HA 4.542 4.542 4.449 0.093 RESID 75 (R): C 176.652 176.652 175.358 1.294 RESID 75 (R): CA 55.658 55.658 56.013 -0.355 RESID 75 (R): CB 30.909 30.909 31.095 -0.186 RESID 75 (R): H 7.670 7.670 8.394 -0.724 RESID 76 (S): N 120.181 120.181 116.590 3.591 RESID 76 (S): HA 5.035 5.035 5.587 -0.552 RESID 76 (S): C 172.816 172.816 174.181 -1.365 RESID 76 (S): CA 59.080 59.080 56.854 2.226 RESID 76 (S): CB 64.850 64.850 65.831 -0.981 RESID 76 (S): H 8.808 8.808 8.453 0.355 RESID 77 (K): N 121.202 121.202 122.389 -1.187 RESID 77 (K): HA 5.174 5.174 4.805 0.369 RESID 77 (K): C 173.706 173.706 174.303 -0.597 RESID 77 (K): CA 54.599 54.599 54.684 -0.085 RESID 77 (K): CB 36.035 36.035 37.461 -1.426 RESID 77 (K): H 8.982 8.982 8.898 0.084 RESID 78 (A): N 124.064 124.064 123.920 0.144 RESID 78 (A): HA 5.004 5.004 4.895 0.109 RESID 78 (A): C 175.979 175.979 175.855 0.124 RESID 78 (A): CA 50.445 50.445 50.719 -0.274 RESID 78 (A): CB 20.136 20.136 20.003 0.133 RESID 78 (A): H 8.706 8.706 8.449 0.257 RESID 79 (V): N 113.264 113.264 117.300 -4.036 RESID 79 (V): HA 4.843 4.843 4.465 0.378 RESID 79 (V): C 174.744 174.744 174.532 0.212 RESID 79 (V): CA 59.073 59.073 59.620 -0.547 RESID 79 (V): CB 35.596 35.596 35.338 0.258 RESID 79 (V): H 9.165 9.165 7.701 1.464 RESID 80 (N): N 120.084 120.084 114.861 5.223 RESID 80 (N): HA 4.356 4.356 4.302 0.054 RESID 80 (N): C 175.391 175.391 173.919 1.472 RESID 80 (N): CA 53.734 53.734 53.782 -0.048 RESID 80 (N): CB 37.121 37.121 36.783 0.338 RESID 80 (N): H 8.923 8.923 8.537 0.386 RESID 81 (V): N 119.178 119.178 118.326 0.852 RESID 81 (V): HA 4.747 4.747 4.596 0.151 RESID 81 (V): C 176.340 176.340 176.019 0.321 RESID 81 (V): CA 63.160 63.160 62.030 1.130 RESID 81 (V): CB 32.130 32.130 32.059 0.071 RESID 81 (V): H 8.282 8.282 7.594 0.688 N HA C CA CB H RESID 13 (G): -0.711 ----- 0.260 0.391 ----- -0.082 RESID 14 (E): 0.164 -0.307 0.460 0.781 -0.227 0.190 RESID 15 (Q): 0.566 -0.237 0.677 0.654 -0.566 -0.014 RESID 16 (L): -1.106 -0.214 1.426 0.779 1.218 -0.253 RESID 17 (R): 0.960 -0.146 0.136 1.145 -0.352 -0.059 RESID 18 (Q): -1.335 -0.131 -0.789 0.938 0.597 0.771 RESID 19 (Q): -4.747 0.264 2.057 0.015 1.262 -0.232 RESID 20 (G): -0.282 ----- -2.054 1.794 ----- 0.876 RESID 21 (T): -3.294 0.101 -1.720 0.206 0.517 0.249 RESID 22 (V): 2.832 -0.182 -2.313 -0.709 0.295 0.832 RESID 23 (K): 15.058 0.231 -0.286 -0.296 2.247 0.744 RESID 24 (W): -7.293 -0.155 -1.541 0.022 1.667 -0.192 RESID 25 (F): 1.922 -0.619 -2.158 2.481 0.060 1.103 RESID 26 (N): 2.543 -0.077 ----- -0.933 -0.067 -0.037 RESID 27 (A): 1.674 0.006 -0.186 -0.690 -0.334 0.214 RESID 28 (T): 0.886 0.034 -0.034 1.010 -0.153 -0.083 RESID 29 (K): 0.224 -0.086 -0.157 0.596 0.413 -0.465 RESID 30 (G): 0.076 ----- -1.283 1.303 ----- 0.068 RESID 31 (F): -6.883 0.201 ----- -1.771 1.258 -1.202 RESID 32 (G): -3.807 ----- -1.514 2.368 ----- -0.364 RESID 33 (F): -0.986 0.244 0.000 -1.344 0.617 0.197 RESID 34 (I): -0.431 -0.340 -0.702 0.351 2.541 0.984 RESID 35 (T): 7.495 0.313 ----- 1.082 2.022 0.685 RESID 36 (P): ----- 0.075 -0.452 0.159 0.361 ----- RESID 37 (G): 2.504 ----- -5.367 1.818 ----- 0.788 RESID 38 (G): 0.399 ----- 0.471 ----- ----- 0.849 RESID 39 (G): 1.117 ----- -0.120 -0.283 ----- -0.357 RESID 40 (G): -1.513 ----- -0.156 -1.284 ----- 0.167 RESID 41 (E): -2.979 -0.299 -0.312 0.162 0.387 -0.241 RESID 42 (D): -1.897 -0.555 0.626 2.359 -0.584 -0.023 RESID 43 (L): 5.071 -0.292 0.061 -0.511 1.222 1.234 RESID 44 (F): 6.755 -0.612 -3.387 -0.300 0.580 -0.068 RESID 45 (V): -0.380 0.111 3.981 -1.910 0.058 -0.381 RESID 46 (H): 3.317 -0.047 2.399 2.383 2.879 1.004 RESID 47 (Q): 1.510 ----- ----- ----- ----- -0.222 RESID 48 (T): ----- -0.148 0.538 1.952 0.549 ----- RESID 49 (N): -0.264 0.266 -0.898 1.234 0.817 0.151 RESID 50 (I): -1.636 -0.044 ----- 1.000 1.957 -0.464 RESID 51 (N): 4.645 ----- 0.223 ----- ----- 1.262 RESID 52 (S): -1.057 -0.397 -0.204 1.005 -0.881 -0.480 RESID 53 (E): 2.277 -0.042 0.665 0.320 -0.239 0.067 RESID 54 (G): 1.900 ----- ----- -0.058 ----- 0.376 RESID 55 (F): ----- -0.064 1.376 -3.724 -1.855 ----- RESID 56 (R): -0.974 -0.472 -0.166 -0.424 0.169 -0.527 RESID 57 (S): 3.003 ----- ----- ----- ----- -0.798 RESID 58 (L): ----- -0.418 -1.759 -0.830 -1.399 ----- RESID 59 (R): -2.803 -0.066 0.118 -0.415 0.869 0.055 RESID 60 (E): 1.048 -0.536 0.742 0.638 -0.327 0.069 RESID 61 (G): 1.566 ----- -0.233 0.507 ----- 0.513 RESID 62 (E): -0.623 -0.089 -0.612 0.686 0.435 0.160 RESID 63 (V): -1.116 0.029 0.659 1.733 -0.679 0.252 RESID 64 (V): -4.221 0.346 -0.370 -0.854 1.363 -0.239 RESID 65 (E): 0.685 0.189 0.427 -0.556 0.659 1.080 RESID 66 (F): -4.312 -0.035 0.165 0.031 -0.225 0.442 RESID 67 (E): -1.604 -0.155 0.014 0.450 -0.075 0.057 RESID 68 (V): -1.775 0.527 -0.177 0.126 2.535 0.238 RESID 69 (E): -0.486 0.007 -0.062 0.333 0.711 -0.155 RESID 70 (A): 0.089 -0.206 0.848 0.221 -0.990 0.125 RESID 71 (G): -1.238 ----- ----- 0.390 ----- 0.282 RESID 72 (P): ----- 0.044 0.097 -0.250 0.267 ----- RESID 73 (D): -0.723 -0.081 -0.781 -0.966 -0.788 -0.245 RESID 74 (G): -0.562 ----- 0.538 0.795 ----- 0.639 RESID 75 (R): -0.215 0.093 1.294 -0.355 -0.186 -0.724 RESID 76 (S): 3.591 -0.552 -1.365 2.226 -0.981 0.355 RESID 77 (K): -1.187 0.369 -0.597 -0.085 -1.426 0.084 RESID 78 (A): 0.144 0.109 0.124 -0.274 0.133 0.257 RESID 79 (V): -4.036 0.378 0.212 -0.547 0.258 1.464 RESID 80 (N): 5.223 0.054 1.472 -0.048 0.338 0.386 RESID 81 (V): 0.852 0.151 0.321 1.130 0.071 0.688 DATA CS_STAT_INFO N RMS: 3.349 ppm Count: 65 Average Difference: -0.227 +/- 3.367 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 76 Average Difference: 0.020 +/- 0.356 ppm DATA CS_STAT_INFO C RMS: 1.338 ppm Count: 62 Average Difference: 0.150 +/- 1.340 ppm DATA CS_STAT_INFO CA RMS: 1.148 ppm Count: 66 Average Difference: -0.274 +/- 1.124 ppm DATA CS_STAT_INFO CB RMS: 1.067 ppm Count: 55 Average Difference: -0.353 +/- 1.016 ppm DATA CS_STAT_INFO HN RMS: 0.565 ppm Count: 65 Average Difference: -0.186 +/- 0.538 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 12 (S): N 116.112 116.112 117.317 -1.205 RESID 12 (S): C 175.271 175.271 176.199 -0.928 RESID 12 (S): CA 58.570 58.570 58.888 -0.318 RESID 12 (S): CB 63.984 63.984 63.771 0.213 RESID 12 (S): H 8.422 8.422 8.421 0.001 RESID 13 (G): N 111.178 111.178 110.446 0.732 RESID 13 (G): C 174.238 174.238 174.495 -0.257 RESID 13 (G): CA 45.520 45.520 45.537 -0.017 RESID 13 (G): H 8.537 8.537 8.151 0.386 RESID 14 (E): N 120.547 120.547 119.902 0.645 RESID 14 (E): HA 4.267 4.267 4.317 -0.050 RESID 14 (E): C 176.455 176.455 175.587 0.868 RESID 14 (E): CA 56.753 56.753 55.966 0.787 RESID 14 (E): CB 30.464 30.464 28.288 2.176 RESID 14 (E): H 8.285 8.285 8.368 -0.083 RESID 15 (Q): N 121.185 121.185 122.483 -1.298 RESID 15 (Q): HA 4.349 4.349 4.130 0.219 RESID 15 (Q): C 175.494 175.494 175.236 0.258 RESID 15 (Q): CA 55.670 55.670 56.796 -1.126 RESID 15 (Q): CB 29.410 29.410 28.812 0.598 RESID 15 (Q): H 8.444 8.444 8.161 0.283 RESID 16 (L): N 123.934 123.934 126.539 -2.605 RESID 16 (L): HA 4.341 4.341 4.587 -0.246 RESID 16 (L): C 176.942 176.942 174.550 2.392 RESID 16 (L): CA 55.504 55.504 54.717 0.787 RESID 16 (L): CB 42.519 42.519 45.458 -2.939 RESID 16 (L): H 8.289 8.289 7.974 0.315 RESID 17 (R): N 122.044 122.044 121.811 0.233 RESID 17 (R): HA 4.464 4.464 4.598 -0.134 RESID 17 (R): C 175.829 175.829 175.458 0.371 RESID 17 (R): CA 55.672 55.672 54.747 0.925 RESID 17 (R): CB 29.830 29.830 30.922 -1.092 RESID 17 (R): H 8.216 8.216 8.498 -0.282 RESID 18 (Q): N 122.488 122.488 123.625 -1.137 RESID 18 (Q): HA 4.334 4.334 4.483 -0.149 RESID 18 (Q): C 172.958 172.958 173.281 -0.323 RESID 18 (Q): CA 54.900 54.900 54.383 0.517 RESID 18 (Q): CB 32.620 32.620 32.514 0.106 RESID 18 (Q): H 8.573 8.573 8.296 0.277 RESID 19 (Q): N 116.301 116.301 118.589 -2.288 RESID 19 (Q): HA 5.378 5.378 5.073 0.305 RESID 19 (Q): C 176.902 176.902 174.086 2.816 RESID 19 (Q): CA 54.215 54.215 54.261 -0.046 RESID 19 (Q): CB 34.638 34.638 33.291 1.347 RESID 19 (Q): H 8.146 8.146 8.358 -0.212 RESID 20 (G): N 109.745 109.745 107.296 2.449 RESID 20 (G): C 170.989 170.989 172.700 -1.711 RESID 20 (G): CA 45.935 45.935 45.016 0.919 RESID 20 (G): H 8.998 8.998 8.105 0.893 RESID 21 (T): N 112.645 112.645 114.820 -2.175 RESID 21 (T): HA 5.361 5.361 4.857 0.504 RESID 21 (T): C 174.553 174.553 176.141 -1.588 RESID 21 (T): CA 60.025 60.025 60.553 -0.528 RESID 21 (T): CB 71.720 71.720 70.646 1.074 RESID 21 (T): H 8.312 8.312 8.359 -0.047 RESID 22 (V): N 125.915 125.915 122.448 3.467 RESID 22 (V): HA 3.649 3.649 3.916 -0.267 RESID 22 (V): C 175.553 175.553 177.724 -2.171 RESID 22 (V): CA 64.618 64.618 65.250 -0.632 RESID 22 (V): CB 31.621 31.621 31.585 0.036 RESID 22 (V): H 9.092 9.092 8.193 0.899 RESID 23 (K): N 135.790 135.790 118.607 17.183 RESID 23 (K): HA 4.301 4.301 4.042 0.259 RESID 23 (K): C 176.301 176.301 176.600 -0.299 RESID 23 (K): CA 58.610 58.610 58.388 0.222 RESID 23 (K): CB 34.300 34.300 31.071 3.229 RESID 23 (K): H 9.276 9.276 8.461 0.815 RESID 24 (W): N 111.651 111.651 119.348 -7.697 RESID 24 (W): HA 4.623 4.623 4.669 -0.046 RESID 24 (W): C 173.628 173.628 175.149 -1.521 RESID 24 (W): CA 56.300 56.300 55.902 0.398 RESID 24 (W): CB 31.260 31.260 29.762 1.498 RESID 24 (W): H 7.455 7.455 7.456 -0.001 RESID 25 (F): N 121.305 121.305 119.736 1.569 RESID 25 (F): HA 4.285 4.285 4.598 -0.313 RESID 25 (F): C 172.354 172.354 174.043 -1.689 RESID 25 (F): CA 59.372 59.372 57.629 1.743 RESID 25 (F): CB 42.569 42.569 41.150 1.419 RESID 25 (F): H 9.074 9.074 7.782 1.292 RESID 26 (N): N 126.976 126.976 125.178 1.798 RESID 26 (N): HA 4.812 4.812 4.906 -0.094 RESID 26 (N): CA 51.412 51.412 52.397 -0.985 RESID 26 (N): CB 39.086 39.086 39.316 -0.230 RESID 26 (N): H 8.159 8.159 7.879 0.280 RESID 27 (A): N 128.245 128.245 127.763 0.482 RESID 27 (A): HA 4.121 4.121 4.139 -0.018 RESID 27 (A): C 179.031 179.031 178.461 0.570 RESID 27 (A): CA 54.425 54.425 54.994 -0.569 RESID 27 (A): CB 18.374 18.374 19.167 -0.793 RESID 27 (A): H 9.036 9.036 8.642 0.394 RESID 28 (T): N 113.994 113.994 113.216 0.778 RESID 28 (T): HA 4.068 4.068 4.054 0.014 RESID 28 (T): C 176.084 176.084 175.672 0.412 RESID 28 (T): CA 65.820 65.820 65.469 0.351 RESID 28 (T): CB 68.291 68.291 68.656 -0.365 RESID 28 (T): H 8.065 8.065 7.938 0.127 RESID 29 (K): N 118.922 118.922 118.604 0.318 RESID 29 (K): HA 4.256 4.256 4.182 0.074 RESID 29 (K): C 177.201 177.201 176.718 0.483 RESID 29 (K): CA 56.888 56.888 56.442 0.446 RESID 29 (K): CB 33.740 33.740 31.794 1.946 RESID 29 (K): H 7.446 7.446 7.959 -0.513 RESID 30 (G): N 107.601 107.601 107.732 -0.131 RESID 30 (G): C 172.004 172.004 173.443 -1.439 RESID 30 (G): CA 46.404 46.404 45.291 1.113 RESID 30 (G): H 8.115 8.115 7.824 0.291 RESID 31 (F): N 112.488 112.488 114.838 -2.350 RESID 31 (F): HA 5.007 5.007 4.764 0.243 RESID 31 (F): CA 55.278 55.278 55.991 -0.713 RESID 31 (F): CB 42.388 42.388 39.306 3.082 RESID 31 (F): H 6.594 6.594 7.199 -0.605 RESID 32 (G): N 105.986 105.986 108.834 -2.848 RESID 32 (G): C 170.292 170.292 171.930 -1.638 RESID 32 (G): CA 45.369 45.369 43.244 2.125 RESID 32 (G): H 8.144 8.144 7.495 0.649 RESID 33 (F): N 115.319 115.319 116.315 -0.996 RESID 33 (F): HA 5.463 5.463 5.184 0.279 RESID 33 (F): C 175.037 175.037 174.697 0.340 RESID 33 (F): CA 56.295 56.295 57.517 -1.222 RESID 33 (F): CB 44.792 44.792 44.183 0.609 RESID 33 (F): H 7.971 7.971 8.256 -0.285 RESID 34 (I): N 122.140 122.140 121.134 1.006 RESID 34 (I): HA 4.317 4.317 4.612 -0.295 RESID 34 (I): C 174.526 174.526 174.911 -0.385 RESID 34 (I): CA 59.797 59.797 59.735 0.062 RESID 34 (I): CB 42.583 42.583 41.215 1.368 RESID 34 (I): H 9.511 9.511 9.046 0.465 RESID 35 (T): N 126.580 126.580 122.944 3.636 RESID 35 (T): HA 5.143 5.143 5.214 -0.071 RESID 35 (T): CA 59.330 59.330 58.926 0.404 RESID 35 (T): CB 70.258 70.258 68.754 1.504 RESID 35 (T): H 9.416 9.416 8.815 0.601 RESID 36 (P): HA 4.599 4.599 4.590 0.009 RESID 36 (P): C 177.390 177.390 177.856 -0.466 RESID 36 (P): CA 63.220 63.220 63.094 0.126 RESID 36 (P): CB 32.470 32.470 31.489 0.981 RESID 37 (G): N 112.033 112.033 113.504 -1.471 RESID 37 (G): C 169.261 169.261 174.905 -5.644 RESID 37 (G): CA 46.457 46.457 44.831 1.627 RESID 37 (G): H 9.349 9.349 8.474 0.875 RESID 38 (G): N 109.050 109.050 109.227 -0.177 RESID 38 (G): C 175.177 175.177 175.495 -0.318 RESID 38 (G): H 8.756 8.756 7.909 0.847 RESID 39 (G): N 107.730 107.730 107.907 -0.177 RESID 39 (G): C 173.870 173.870 175.118 -1.248 RESID 39 (G): CA 44.258 44.258 45.412 -1.154 RESID 39 (G): H 7.725 7.725 8.456 -0.731 RESID 40 (G): N 107.183 107.183 107.326 -0.143 RESID 40 (G): C 173.067 173.067 173.795 -0.728 RESID 40 (G): CA 43.760 43.760 45.267 -1.507 RESID 40 (G): H 8.096 8.096 7.959 0.137 RESID 41 (E): N 119.455 119.455 123.309 -3.854 RESID 41 (E): HA 4.178 4.178 4.169 0.009 RESID 41 (E): C 175.900 175.900 175.092 0.808 RESID 41 (E): CA 56.377 56.377 56.831 -0.454 RESID 41 (E): CB 30.600 30.600 30.317 0.283 RESID 41 (E): H 8.199 8.199 8.314 -0.115 RESID 42 (D): N 119.784 119.784 123.205 -3.421 RESID 42 (D): HA 4.857 4.857 5.189 -0.332 RESID 42 (D): C 176.474 176.474 175.730 0.744 RESID 42 (D): CA 55.441 55.441 53.141 2.300 RESID 42 (D): CB 41.488 41.488 42.452 -0.964 RESID 42 (D): H 8.277 8.277 8.332 -0.055 RESID 43 (L): N 122.515 122.515 121.642 0.873 RESID 43 (L): HA 4.687 4.687 4.872 -0.185 RESID 43 (L): C 175.759 175.759 175.952 -0.193 RESID 43 (L): CA 53.304 53.304 53.809 -0.505 RESID 43 (L): CB 45.449 45.449 46.194 -0.745 RESID 43 (L): H 9.423 9.423 8.692 0.731 RESID 44 (F): N 125.962 125.962 121.215 4.747 RESID 44 (F): HA 3.922 3.922 4.328 -0.406 RESID 44 (F): C 172.844 172.844 175.532 -2.688 RESID 44 (F): CA 57.880 57.880 58.209 -0.328 RESID 44 (F): CB 40.350 40.350 39.620 0.730 RESID 44 (F): H 8.465 8.465 8.754 -0.289 RESID 45 (V): N 123.552 123.552 123.590 -0.038 RESID 45 (V): HA 4.657 4.657 4.290 0.367 RESID 45 (V): C 177.433 177.433 173.370 4.063 RESID 45 (V): CA 58.460 58.460 59.808 -1.348 RESID 45 (V): CB 34.884 34.884 34.661 0.223 RESID 45 (V): H 7.715 7.715 7.711 0.004 RESID 46 (H): N 127.300 127.300 124.481 2.819 RESID 46 (H): HA 4.825 4.825 4.913 -0.088 RESID 46 (H): C 176.469 176.469 174.387 2.082 RESID 46 (H): CA 55.929 55.929 54.733 1.196 RESID 46 (H): CB 34.399 34.399 32.151 2.248 RESID 46 (H): H 9.104 9.104 8.343 0.761 RESID 47 (Q): N 125.105 125.105 124.654 0.451 RESID 47 (Q): H 8.352 8.352 8.845 -0.493 RESID 48 (T): HA 4.310 4.310 4.426 -0.116 RESID 48 (T): C 175.568 175.568 175.335 0.233 RESID 48 (T): CA 64.770 64.770 62.954 1.816 RESID 48 (T): CB 70.054 70.054 69.719 0.335 RESID 49 (N): N 118.142 118.142 118.640 -0.498 RESID 49 (N): HA 5.160 5.160 4.916 0.244 RESID 49 (N): C 172.914 172.914 173.959 -1.045 RESID 49 (N): CA 54.351 54.351 53.135 1.216 RESID 49 (N): CB 40.527 40.527 39.534 0.993 RESID 49 (N): H 8.452 8.452 8.440 0.012 RESID 50 (I): N 119.226 119.226 120.992 -1.766 RESID 50 (I): HA 4.112 4.112 4.229 -0.117 RESID 50 (I): CA 61.606 61.606 60.776 0.830 RESID 50 (I): CB 38.362 38.362 36.590 1.772 RESID 50 (I): H 7.354 7.354 7.905 -0.551 RESID 51 (N): N 128.460 128.460 122.760 5.700 RESID 51 (N): C 174.614 174.614 174.247 0.367 RESID 51 (N): H 9.266 9.266 7.989 1.277 RESID 52 (S): N 117.246 117.246 117.248 -0.002 RESID 52 (S): HA 4.413 4.413 4.796 -0.383 RESID 52 (S): C 174.139 174.139 174.091 0.048 RESID 52 (S): CA 58.378 58.378 57.597 0.780 RESID 52 (S): CB 64.371 64.371 64.863 -0.492 RESID 52 (S): H 7.973 7.973 8.333 -0.360 RESID 53 (E): N 123.628 123.628 120.805 2.823 RESID 53 (E): HA 4.298 4.298 4.228 0.070 RESID 53 (E): C 176.960 176.960 176.726 0.234 RESID 53 (E): CA 57.270 57.270 57.820 -0.550 RESID 53 (E): CB 29.861 29.861 29.650 0.211 RESID 53 (E): H 8.641 8.641 8.988 -0.347 RESID 54 (G): N 110.282 110.282 107.406 2.876 RESID 54 (G): CA 44.600 44.600 44.696 -0.096 RESID 54 (G): H 8.225 8.225 7.890 0.335 RESID 55 (F): HA 4.820 4.820 4.801 0.019 RESID 55 (F): C 175.836 175.836 175.421 0.415 RESID 55 (F): CA 52.690 52.690 57.516 -4.826 RESID 55 (F): CB 38.095 38.095 41.778 -3.683 RESID 56 (R): N 120.907 120.907 122.428 -1.521 RESID 56 (R): HA 4.264 4.264 4.700 -0.436 RESID 56 (R): C 175.618 175.618 175.832 -0.214 RESID 56 (R): CA 55.510 55.510 55.350 0.160 RESID 56 (R): CB 32.020 32.020 32.040 -0.020 RESID 56 (R): H 8.153 8.153 8.749 -0.596 RESID 57 (S): N 123.117 123.117 119.247 3.870 RESID 57 (S): H 7.834 7.834 8.559 -0.725 RESID 58 (L): HA 4.280 4.280 4.698 -0.418 RESID 58 (L): C 174.842 174.842 176.618 -1.776 RESID 58 (L): CA 53.760 53.760 54.387 -0.627 RESID 58 (L): CB 42.580 42.580 43.723 -1.143 RESID 59 (R): N 119.557 119.557 124.912 -5.355 RESID 59 (R): HA 4.585 4.585 4.718 -0.133 RESID 59 (R): C 175.256 175.256 175.828 -0.572 RESID 59 (R): CA 54.112 54.112 54.735 -0.623 RESID 59 (R): CB 32.970 32.970 32.192 0.778 RESID 59 (R): H 8.529 8.529 8.615 -0.086 RESID 60 (E): N 121.597 121.597 120.360 1.237 RESID 60 (E): HA 3.581 3.581 4.055 -0.474 RESID 60 (E): C 177.281 177.281 176.790 0.491 RESID 60 (E): CA 58.301 58.301 57.025 1.276 RESID 60 (E): CB 29.261 29.261 29.916 -0.655 RESID 60 (E): H 8.691 8.691 8.627 0.064 RESID 61 (G): N 113.554 113.554 110.203 3.351 RESID 61 (G): C 174.068 174.068 174.113 -0.045 RESID 61 (G): CA 45.243 45.243 44.889 0.354 RESID 61 (G): H 9.151 9.151 8.675 0.476 RESID 62 (E): N 121.639 121.639 122.002 -0.363 RESID 62 (E): HA 4.204 4.204 4.328 -0.124 RESID 62 (E): C 175.439 175.439 176.325 -0.886 RESID 62 (E): CA 57.342 57.342 56.346 0.996 RESID 62 (E): CB 30.925 30.925 30.605 0.320 RESID 62 (E): H 7.889 7.889 7.580 0.309 RESID 63 (V): N 125.003 125.003 125.306 -0.303 RESID 63 (V): HA 4.748 4.748 4.535 0.213 RESID 63 (V): C 176.639 176.639 176.370 0.269 RESID 63 (V): CA 62.631 62.631 62.762 -0.131 RESID 63 (V): CB 32.357 32.357 32.622 -0.265 RESID 63 (V): H 8.477 8.477 8.361 0.116 RESID 64 (V): N 120.113 120.113 122.302 -2.189 RESID 64 (V): HA 5.004 5.004 4.634 0.370 RESID 64 (V): C 173.790 173.790 174.514 -0.724 RESID 64 (V): CA 58.609 58.609 59.723 -1.114 RESID 64 (V): CB 36.360 36.360 34.791 1.569 RESID 64 (V): H 8.686 8.686 8.812 -0.126 RESID 65 (E): N 120.433 120.433 120.138 0.295 RESID 65 (E): HA 5.447 5.447 5.501 -0.054 RESID 65 (E): C 175.584 175.584 175.195 0.389 RESID 65 (E): CA 54.390 54.390 54.919 -0.529 RESID 65 (E): CB 34.003 34.003 32.951 1.052 RESID 65 (E): H 9.003 9.003 8.358 0.645 RESID 66 (F): N 116.104 116.104 120.295 -4.191 RESID 66 (F): HA 5.061 5.061 5.093 -0.032 RESID 66 (F): C 173.001 173.001 172.722 0.279 RESID 66 (F): CA 56.857 56.857 56.841 0.016 RESID 66 (F): CB 41.432 41.432 41.501 -0.069 RESID 66 (F): H 8.172 8.172 8.482 -0.310 RESID 67 (E): N 117.574 117.574 118.134 -0.560 RESID 67 (E): HA 4.872 4.872 5.291 -0.419 RESID 67 (E): C 175.327 175.327 175.952 -0.625 RESID 67 (E): CA 54.641 54.641 53.696 0.945 RESID 67 (E): CB 33.020 33.020 33.262 -0.242 RESID 67 (E): H 8.668 8.668 8.637 0.031 RESID 68 (V): N 120.881 120.881 122.099 -1.218 RESID 68 (V): HA 5.012 5.012 4.224 0.788 RESID 68 (V): C 176.140 176.140 175.760 0.380 RESID 68 (V): CA 62.338 62.338 63.307 -0.969 RESID 68 (V): CB 34.006 34.006 31.813 2.193 RESID 68 (V): H 8.748 8.748 8.499 0.249 RESID 69 (E): N 128.110 128.110 128.080 0.030 RESID 69 (E): HA 4.705 4.705 4.700 0.005 RESID 69 (E): C 174.573 174.573 174.732 -0.159 RESID 69 (E): CA 54.953 54.953 54.365 0.588 RESID 69 (E): CB 34.290 34.290 33.803 0.486 RESID 69 (E): H 9.070 9.070 9.214 -0.144 RESID 70 (A): N 127.944 127.944 129.149 -1.205 RESID 70 (A): HA 5.004 5.004 5.243 -0.239 RESID 70 (A): C 178.073 178.073 177.319 0.754 RESID 70 (A): CA 50.959 50.959 50.958 0.001 RESID 70 (A): CB 19.489 19.489 20.043 -0.554 RESID 70 (A): H 8.671 8.671 8.621 0.050 RESID 71 (G): N 110.340 110.340 111.609 -1.269 RESID 71 (G): CA 44.016 44.016 43.791 0.225 RESID 71 (G): H 8.445 8.445 7.985 0.460 RESID 72 (P): HA 4.417 4.417 4.379 0.038 RESID 72 (P): C 176.835 176.835 176.690 0.145 RESID 72 (P): CA 64.160 64.160 64.533 -0.373 RESID 72 (P): CB 31.880 31.880 31.587 0.293 RESID 73 (D): N 116.498 116.498 117.848 -1.350 RESID 73 (D): HA 4.515 4.515 4.549 -0.034 RESID 73 (D): C 176.775 176.775 177.354 -0.579 RESID 73 (D): CA 53.547 53.547 54.412 -0.865 RESID 73 (D): CB 40.234 40.234 40.544 -0.310 RESID 73 (D): H 8.248 8.248 8.133 0.115 RESID 74 (G): N 107.369 107.369 107.915 -0.546 RESID 74 (G): C 174.331 174.331 174.331 0.000 RESID 74 (G): CA 45.578 45.578 44.834 0.744 RESID 74 (G): H 8.153 8.153 7.656 0.497 RESID 75 (R): N 120.942 120.942 120.831 0.111 RESID 75 (R): HA 4.542 4.542 4.479 0.063 RESID 75 (R): C 176.652 176.652 175.052 1.600 RESID 75 (R): CA 55.658 55.658 56.058 -0.400 RESID 75 (R): CB 30.909 30.909 31.206 -0.297 RESID 75 (R): H 7.670 7.670 8.251 -0.581 RESID 76 (S): N 120.181 120.181 116.065 4.116 RESID 76 (S): HA 5.035 5.035 5.247 -0.212 RESID 76 (S): C 172.816 172.816 173.693 -0.877 RESID 76 (S): CA 59.080 59.080 57.228 1.852 RESID 76 (S): CB 64.850 64.850 65.276 -0.426 RESID 76 (S): H 8.808 8.808 8.372 0.436 RESID 77 (K): N 121.202 121.202 121.851 -0.649 RESID 77 (K): HA 5.174 5.174 4.794 0.380 RESID 77 (K): C 173.706 173.706 174.176 -0.470 RESID 77 (K): CA 54.599 54.599 54.811 -0.212 RESID 77 (K): CB 36.035 36.035 35.863 0.172 RESID 77 (K): H 8.982 8.982 8.942 0.040 RESID 78 (A): N 124.064 124.064 124.233 -0.169 RESID 78 (A): HA 5.004 5.004 5.260 -0.256 RESID 78 (A): C 175.979 175.979 176.241 -0.262 RESID 78 (A): CA 50.445 50.445 50.776 -0.331 RESID 78 (A): CB 20.136 20.136 20.113 0.023 RESID 78 (A): H 8.706 8.706 8.572 0.134 RESID 79 (V): N 113.264 113.264 115.884 -2.620 RESID 79 (V): HA 4.843 4.843 4.567 0.276 RESID 79 (V): C 174.744 174.744 174.519 0.225 RESID 79 (V): CA 59.073 59.073 60.290 -1.217 RESID 79 (V): CB 35.596 35.596 35.561 0.035 RESID 79 (V): H 9.165 9.165 7.763 1.402 RESID 80 (N): N 120.084 120.084 115.451 4.633 RESID 80 (N): HA 4.356 4.356 4.352 0.004 RESID 80 (N): C 175.391 175.391 173.967 1.424 RESID 80 (N): CA 53.734 53.734 53.747 -0.013 RESID 80 (N): CB 37.121 37.121 36.615 0.506 RESID 80 (N): H 8.923 8.923 8.609 0.314 RESID 81 (V): N 119.178 119.178 118.264 0.914 RESID 81 (V): HA 4.747 4.747 4.506 0.241 RESID 81 (V): C 176.340 176.340 176.434 -0.094 RESID 81 (V): CA 63.160 63.160 62.086 1.074 RESID 81 (V): CB 32.130 32.130 32.629 -0.499 RESID 81 (V): H 8.282 8.282 7.505 0.777 N HA C CA CB H RESID 13 (G): 0.732 ----- -0.257 -0.017 ----- 0.386 RESID 14 (E): 0.645 -0.050 0.868 0.787 2.176 -0.083 RESID 15 (Q): -1.298 0.219 0.258 -1.126 0.598 0.283 RESID 16 (L): -2.605 -0.246 2.392 0.787 -2.939 0.315 RESID 17 (R): 0.233 -0.134 0.371 0.925 -1.092 -0.282 RESID 18 (Q): -1.137 -0.149 -0.323 0.517 0.106 0.277 RESID 19 (Q): -2.288 0.305 2.816 -0.046 1.347 -0.212 RESID 20 (G): 2.449 ----- -1.711 0.919 ----- 0.893 RESID 21 (T): -2.175 0.504 -1.588 -0.528 1.074 -0.047 RESID 22 (V): 3.467 -0.267 -2.171 -0.632 0.036 0.899 RESID 23 (K): 17.183 0.259 -0.299 0.222 3.229 0.815 RESID 24 (W): -7.697 -0.046 -1.521 0.398 1.498 -0.001 RESID 25 (F): 1.569 -0.313 -1.689 1.743 1.419 1.292 RESID 26 (N): 1.798 -0.094 ----- -0.985 -0.230 0.280 RESID 27 (A): 0.482 -0.018 0.570 -0.569 -0.793 0.394 RESID 28 (T): 0.778 0.014 0.412 0.351 -0.365 0.127 RESID 29 (K): 0.318 0.074 0.483 0.446 1.946 -0.513 RESID 30 (G): -0.131 ----- -1.439 1.113 ----- 0.291 RESID 31 (F): -2.350 0.243 ----- -0.713 3.082 -0.605 RESID 32 (G): -2.848 ----- -1.638 2.125 ----- 0.649 RESID 33 (F): -0.996 0.279 0.340 -1.222 0.609 -0.285 RESID 34 (I): 1.006 -0.295 -0.385 0.062 1.368 0.465 RESID 35 (T): 3.636 -0.071 ----- 0.404 1.504 0.601 RESID 36 (P): ----- 0.009 -0.466 0.126 0.981 ----- RESID 37 (G): -1.471 ----- -5.644 1.627 ----- 0.875 RESID 38 (G): -0.177 ----- -0.318 ----- ----- 0.847 RESID 39 (G): -0.177 ----- -1.248 -1.154 ----- -0.731 RESID 40 (G): -0.143 ----- -0.728 -1.507 ----- 0.137 RESID 41 (E): -3.854 0.009 0.808 -0.454 0.283 -0.115 RESID 42 (D): -3.421 -0.332 0.744 2.300 -0.964 -0.055 RESID 43 (L): 0.873 -0.185 -0.193 -0.505 -0.745 0.731 RESID 44 (F): 4.747 -0.406 -2.688 -0.328 0.730 -0.289 RESID 45 (V): -0.038 0.367 4.063 -1.348 0.223 0.004 RESID 46 (H): 2.819 -0.088 2.082 1.196 2.248 0.761 RESID 47 (Q): 0.451 ----- ----- ----- ----- -0.493 RESID 48 (T): ----- -0.116 0.233 1.816 0.335 ----- RESID 49 (N): -0.498 0.244 -1.045 1.216 0.993 0.012 RESID 50 (I): -1.766 -0.117 ----- 0.830 1.772 -0.551 RESID 51 (N): 5.700 ----- 0.367 ----- ----- 1.277 RESID 52 (S): -0.002 -0.383 0.048 0.780 -0.492 -0.360 RESID 53 (E): 2.823 0.070 0.234 -0.550 0.211 -0.347 RESID 54 (G): 2.876 ----- ----- -0.096 ----- 0.335 RESID 55 (F): ----- 0.019 0.415 -4.826 -3.683 ----- RESID 56 (R): -1.521 -0.436 -0.214 0.160 -0.020 -0.596 RESID 57 (S): 3.870 ----- ----- ----- ----- -0.725 RESID 58 (L): ----- -0.418 -1.776 -0.627 -1.143 ----- RESID 59 (R): -5.355 -0.133 -0.572 -0.623 0.778 -0.086 RESID 60 (E): 1.237 -0.474 0.491 1.276 -0.655 0.064 RESID 61 (G): 3.351 ----- -0.045 0.354 ----- 0.476 RESID 62 (E): -0.363 -0.124 -0.886 0.996 0.320 0.309 RESID 63 (V): -0.303 0.213 0.269 -0.131 -0.265 0.116 RESID 64 (V): -2.189 0.370 -0.724 -1.114 1.569 -0.126 RESID 65 (E): 0.295 -0.054 0.389 -0.529 1.052 0.645 RESID 66 (F): -4.191 -0.032 0.279 0.016 -0.069 -0.310 RESID 67 (E): -0.560 -0.419 -0.625 0.945 -0.242 0.031 RESID 68 (V): -1.218 0.788 0.380 -0.969 2.193 0.249 RESID 69 (E): 0.030 0.005 -0.159 0.588 0.486 -0.144 RESID 70 (A): -1.205 -0.239 0.754 0.001 -0.554 0.050 RESID 71 (G): -1.269 ----- ----- 0.225 ----- 0.460 RESID 72 (P): ----- 0.038 0.145 -0.373 0.293 ----- RESID 73 (D): -1.350 -0.034 -0.579 -0.865 -0.310 0.115 RESID 74 (G): -0.546 ----- 0.000 0.744 ----- 0.497 RESID 75 (R): 0.111 0.063 1.600 -0.400 -0.297 -0.581 RESID 76 (S): 4.116 -0.212 -0.877 1.852 -0.426 0.436 RESID 77 (K): -0.649 0.380 -0.470 -0.212 0.172 0.040 RESID 78 (A): -0.169 -0.256 -0.262 -0.331 0.023 0.134 RESID 79 (V): -2.620 0.276 0.225 -1.217 0.035 1.402 RESID 80 (N): 4.633 0.004 1.424 -0.013 0.506 0.314 RESID 81 (V): 0.914 0.241 -0.094 1.074 -0.499 0.777 DATA CS_STAT_INFO N RMS: 3.228 ppm Count: 65 Average Difference: -0.205 +/- 3.247 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 76 Average Difference: -0.033 +/- 0.323 ppm DATA CS_STAT_INFO C RMS: 1.359 ppm Count: 62 Average Difference: 0.163 +/- 1.360 ppm DATA CS_STAT_INFO CA RMS: 1.089 ppm Count: 66 Average Difference: -0.070 +/- 1.095 ppm DATA CS_STAT_INFO CB RMS: 1.279 ppm Count: 55 Average Difference: -0.357 +/- 1.240 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 65 Average Difference: -0.177 +/- 0.497 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 12 (S): N 116.112 116.112 114.495 1.617 RESID 12 (S): C 175.271 175.271 174.233 1.038 RESID 12 (S): CA 58.570 58.570 57.918 0.652 RESID 12 (S): CB 63.984 63.984 64.466 -0.482 RESID 12 (S): H 8.422 8.422 8.487 -0.065 RESID 13 (G): N 111.178 111.178 108.021 3.157 RESID 13 (G): C 174.238 174.238 174.361 -0.123 RESID 13 (G): CA 45.520 45.520 44.705 0.815 RESID 13 (G): H 8.537 8.537 8.400 0.137 RESID 14 (E): N 120.547 120.547 121.323 -0.776 RESID 14 (E): HA 4.267 4.267 4.230 0.037 RESID 14 (E): C 176.455 176.455 176.191 0.264 RESID 14 (E): CA 56.753 56.753 56.742 0.011 RESID 14 (E): CB 30.464 30.464 28.964 1.500 RESID 14 (E): H 8.285 8.285 8.474 -0.189 RESID 15 (Q): N 121.185 121.185 121.510 -0.325 RESID 15 (Q): HA 4.349 4.349 4.606 -0.257 RESID 15 (Q): C 175.494 175.494 175.177 0.317 RESID 15 (Q): CA 55.670 55.670 54.966 0.704 RESID 15 (Q): CB 29.410 29.410 29.931 -0.521 RESID 15 (Q): H 8.444 8.444 8.070 0.374 RESID 16 (L): N 123.934 123.934 125.890 -1.956 RESID 16 (L): HA 4.341 4.341 4.641 -0.300 RESID 16 (L): C 176.942 176.942 175.886 1.056 RESID 16 (L): CA 55.504 55.504 53.970 1.534 RESID 16 (L): CB 42.519 42.519 40.582 1.937 RESID 16 (L): H 8.289 8.289 8.672 -0.383 RESID 17 (R): N 122.044 122.044 120.695 1.349 RESID 17 (R): HA 4.464 4.464 4.531 -0.067 RESID 17 (R): C 175.829 175.829 176.046 -0.217 RESID 17 (R): CA 55.672 55.672 54.554 1.118 RESID 17 (R): CB 29.830 29.830 29.864 -0.034 RESID 17 (R): H 8.216 8.216 8.149 0.067 RESID 18 (Q): N 122.488 122.488 123.867 -1.379 RESID 18 (Q): HA 4.334 4.334 4.513 -0.179 RESID 18 (Q): C 172.958 172.958 173.517 -0.559 RESID 18 (Q): CA 54.900 54.900 54.158 0.742 RESID 18 (Q): CB 32.620 32.620 32.384 0.236 RESID 18 (Q): H 8.573 8.573 7.919 0.654 RESID 19 (Q): N 116.301 116.301 119.576 -3.275 RESID 19 (Q): HA 5.378 5.378 5.542 -0.164 RESID 19 (Q): C 176.902 176.902 174.445 2.457 RESID 19 (Q): CA 54.215 54.215 53.431 0.784 RESID 19 (Q): CB 34.638 34.638 32.979 1.659 RESID 19 (Q): H 8.146 8.146 8.327 -0.181 RESID 20 (G): N 109.745 109.745 109.430 0.315 RESID 20 (G): C 170.989 170.989 172.963 -1.974 RESID 20 (G): CA 45.935 45.935 44.253 1.682 RESID 20 (G): H 8.998 8.998 8.350 0.648 RESID 21 (T): N 112.645 112.645 114.884 -2.239 RESID 21 (T): HA 5.361 5.361 5.076 0.285 RESID 21 (T): C 174.553 174.553 175.809 -1.256 RESID 21 (T): CA 60.025 60.025 60.152 -0.127 RESID 21 (T): CB 71.720 71.720 71.194 0.526 RESID 21 (T): H 8.312 8.312 8.383 -0.071 RESID 22 (V): N 125.915 125.915 121.940 3.975 RESID 22 (V): HA 3.649 3.649 3.889 -0.240 RESID 22 (V): C 175.553 175.553 177.837 -2.284 RESID 22 (V): CA 64.618 64.618 65.188 -0.570 RESID 22 (V): CB 31.621 31.621 31.340 0.281 RESID 22 (V): H 9.092 9.092 8.218 0.874 RESID 23 (K): N 135.790 135.790 118.561 17.229 RESID 23 (K): HA 4.301 4.301 3.997 0.304 RESID 23 (K): C 176.301 176.301 176.451 -0.150 RESID 23 (K): CA 58.610 58.610 58.591 0.019 RESID 23 (K): CB 34.300 34.300 31.242 3.058 RESID 23 (K): H 9.276 9.276 8.512 0.764 RESID 24 (W): N 111.651 111.651 119.540 -7.889 RESID 24 (W): HA 4.623 4.623 4.810 -0.187 RESID 24 (W): C 173.628 173.628 174.550 -0.922 RESID 24 (W): CA 56.300 56.300 55.810 0.490 RESID 24 (W): CB 31.260 31.260 29.945 1.315 RESID 24 (W): H 7.455 7.455 7.551 -0.096 RESID 25 (F): N 121.305 121.305 120.658 0.647 RESID 25 (F): HA 4.285 4.285 4.770 -0.485 RESID 25 (F): C 172.354 172.354 174.662 -2.308 RESID 25 (F): CA 59.372 59.372 57.246 2.126 RESID 25 (F): CB 42.569 42.569 42.125 0.444 RESID 25 (F): H 9.074 9.074 8.037 1.037 RESID 26 (N): N 126.976 126.976 124.376 2.600 RESID 26 (N): HA 4.812 4.812 4.998 -0.186 RESID 26 (N): CA 51.412 51.412 52.112 -0.700 RESID 26 (N): CB 39.086 39.086 38.110 0.976 RESID 26 (N): H 8.159 8.159 8.190 -0.031 RESID 27 (A): N 128.245 128.245 124.876 3.369 RESID 27 (A): HA 4.121 4.121 4.080 0.041 RESID 27 (A): C 179.031 179.031 178.867 0.164 RESID 27 (A): CA 54.425 54.425 55.603 -1.178 RESID 27 (A): CB 18.374 18.374 18.676 -0.302 RESID 27 (A): H 9.036 9.036 8.587 0.449 RESID 28 (T): N 113.994 113.994 113.566 0.428 RESID 28 (T): HA 4.068 4.068 4.027 0.041 RESID 28 (T): C 176.084 176.084 176.173 -0.089 RESID 28 (T): CA 65.820 65.820 65.018 0.802 RESID 28 (T): CB 68.291 68.291 68.111 0.180 RESID 28 (T): H 8.065 8.065 8.487 -0.422 RESID 29 (K): N 118.922 118.922 120.017 -1.095 RESID 29 (K): HA 4.256 4.256 4.307 -0.051 RESID 29 (K): C 177.201 177.201 177.564 -0.363 RESID 29 (K): CA 56.888 56.888 56.646 0.242 RESID 29 (K): CB 33.740 33.740 32.654 1.086 RESID 29 (K): H 7.446 7.446 7.960 -0.514 RESID 30 (G): N 107.601 107.601 106.735 0.866 RESID 30 (G): C 172.004 172.004 173.131 -1.127 RESID 30 (G): CA 46.404 46.404 45.062 1.342 RESID 30 (G): H 8.115 8.115 8.090 0.025 RESID 31 (F): N 112.488 112.488 119.060 -6.572 RESID 31 (F): HA 5.007 5.007 4.708 0.299 RESID 31 (F): CA 55.278 55.278 57.021 -1.743 RESID 31 (F): CB 42.388 42.388 40.786 1.601 RESID 31 (F): H 6.594 6.594 7.457 -0.863 RESID 32 (G): N 105.986 105.986 109.133 -3.147 RESID 32 (G): C 170.292 170.292 171.616 -1.324 RESID 32 (G): CA 45.369 45.369 43.056 2.313 RESID 32 (G): H 8.144 8.144 7.512 0.632 RESID 33 (F): N 115.319 115.319 115.853 -0.534 RESID 33 (F): HA 5.463 5.463 5.179 0.284 RESID 33 (F): C 175.037 175.037 175.103 -0.066 RESID 33 (F): CA 56.295 56.295 57.204 -0.909 RESID 33 (F): CB 44.792 44.792 43.835 0.957 RESID 33 (F): H 7.971 7.971 7.781 0.190 RESID 34 (I): N 122.140 122.140 121.236 0.904 RESID 34 (I): HA 4.317 4.317 4.660 -0.343 RESID 34 (I): C 174.526 174.526 175.289 -0.763 RESID 34 (I): CA 59.797 59.797 59.827 -0.030 RESID 34 (I): CB 42.583 42.583 40.415 2.168 RESID 34 (I): H 9.511 9.511 8.582 0.929 RESID 35 (T): N 126.580 126.580 121.929 4.651 RESID 35 (T): HA 5.143 5.143 5.257 -0.114 RESID 35 (T): CA 59.330 59.330 57.536 1.794 RESID 35 (T): CB 70.258 70.258 69.399 0.859 RESID 35 (T): H 9.416 9.416 8.756 0.660 RESID 36 (P): HA 4.599 4.599 4.761 -0.162 RESID 36 (P): C 177.390 177.390 177.815 -0.425 RESID 36 (P): CA 63.220 63.220 63.123 0.097 RESID 36 (P): CB 32.470 32.470 32.276 0.194 RESID 37 (G): N 112.033 112.033 111.598 0.435 RESID 37 (G): C 169.261 169.261 174.668 -5.407 RESID 37 (G): CA 46.457 46.457 45.058 1.399 RESID 37 (G): H 9.349 9.349 8.713 0.636 RESID 38 (G): N 109.050 109.050 109.843 -0.793 RESID 38 (G): C 175.177 175.177 175.094 0.083 RESID 38 (G): H 8.756 8.756 8.024 0.732 RESID 39 (G): N 107.730 107.730 109.495 -1.765 RESID 39 (G): C 173.870 173.870 174.645 -0.775 RESID 39 (G): CA 44.258 44.258 45.374 -1.116 RESID 39 (G): H 7.725 7.725 8.148 -0.423 RESID 40 (G): N 107.183 107.183 109.552 -2.369 RESID 40 (G): C 173.067 173.067 173.610 -0.543 RESID 40 (G): CA 43.760 43.760 45.379 -1.619 RESID 40 (G): H 8.096 8.096 8.412 -0.316 RESID 41 (E): N 119.455 119.455 121.392 -1.937 RESID 41 (E): HA 4.178 4.178 4.553 -0.375 RESID 41 (E): C 175.900 175.900 174.869 1.031 RESID 41 (E): CA 56.377 56.377 55.568 0.809 RESID 41 (E): CB 30.600 30.600 31.672 -1.072 RESID 41 (E): H 8.199 8.199 8.264 -0.065 RESID 42 (D): N 119.784 119.784 123.736 -3.952 RESID 42 (D): HA 4.857 4.857 5.261 -0.404 RESID 42 (D): C 176.474 176.474 175.526 0.948 RESID 42 (D): CA 55.441 55.441 53.423 2.018 RESID 42 (D): CB 41.488 41.488 42.019 -0.531 RESID 42 (D): H 8.277 8.277 8.383 -0.106 RESID 43 (L): N 122.515 122.515 122.136 0.379 RESID 43 (L): HA 4.687 4.687 4.806 -0.119 RESID 43 (L): C 175.759 175.759 176.483 -0.724 RESID 43 (L): CA 53.304 53.304 53.911 -0.607 RESID 43 (L): CB 45.449 45.449 45.680 -0.231 RESID 43 (L): H 9.423 9.423 8.423 1.000 RESID 44 (F): N 125.962 125.962 120.555 5.407 RESID 44 (F): HA 3.922 3.922 4.705 -0.783 RESID 44 (F): C 172.844 172.844 175.971 -3.127 RESID 44 (F): CA 57.880 57.880 58.031 -0.151 RESID 44 (F): CB 40.350 40.350 39.932 0.418 RESID 44 (F): H 8.465 8.465 8.701 -0.236 RESID 45 (V): N 123.552 123.552 122.505 1.047 RESID 45 (V): HA 4.657 4.657 4.416 0.241 RESID 45 (V): C 177.433 177.433 173.264 4.169 RESID 45 (V): CA 58.460 58.460 60.872 -2.412 RESID 45 (V): CB 34.884 34.884 35.528 -0.644 RESID 45 (V): H 7.715 7.715 8.330 -0.615 RESID 46 (H): N 127.300 127.300 126.413 0.887 RESID 46 (H): HA 4.825 4.825 4.820 0.005 RESID 46 (H): C 176.469 176.469 174.020 2.449 RESID 46 (H): CA 55.929 55.929 54.324 1.605 RESID 46 (H): CB 34.399 34.399 32.716 1.683 RESID 46 (H): H 9.104 9.104 8.779 0.325 RESID 47 (Q): N 125.105 125.105 126.904 -1.799 RESID 47 (Q): H 8.352 8.352 8.770 -0.418 RESID 48 (T): HA 4.310 4.310 4.307 0.003 RESID 48 (T): C 175.568 175.568 174.794 0.774 RESID 48 (T): CA 64.770 64.770 63.047 1.723 RESID 48 (T): CB 70.054 70.054 69.589 0.465 RESID 49 (N): N 118.142 118.142 118.216 -0.074 RESID 49 (N): HA 5.160 5.160 4.887 0.273 RESID 49 (N): C 172.914 172.914 173.916 -1.002 RESID 49 (N): CA 54.351 54.351 53.128 1.223 RESID 49 (N): CB 40.527 40.527 39.623 0.904 RESID 49 (N): H 8.452 8.452 8.276 0.176 RESID 50 (I): N 119.226 119.226 121.297 -2.071 RESID 50 (I): HA 4.112 4.112 4.147 -0.035 RESID 50 (I): CA 61.606 61.606 60.498 1.108 RESID 50 (I): CB 38.362 38.362 36.504 1.858 RESID 50 (I): H 7.354 7.354 7.807 -0.453 RESID 51 (N): N 128.460 128.460 123.658 4.802 RESID 51 (N): C 174.614 174.614 174.537 0.077 RESID 51 (N): H 9.266 9.266 7.882 1.384 RESID 52 (S): N 117.246 117.246 117.886 -0.640 RESID 52 (S): HA 4.413 4.413 4.854 -0.441 RESID 52 (S): C 174.139 174.139 174.546 -0.407 RESID 52 (S): CA 58.378 58.378 57.303 1.075 RESID 52 (S): CB 64.371 64.371 64.666 -0.295 RESID 52 (S): H 7.973 7.973 8.095 -0.122 RESID 53 (E): N 123.628 123.628 120.141 3.487 RESID 53 (E): HA 4.298 4.298 4.167 0.131 RESID 53 (E): C 176.960 176.960 176.605 0.355 RESID 53 (E): CA 57.270 57.270 56.322 0.948 RESID 53 (E): CB 29.861 29.861 29.820 0.041 RESID 53 (E): H 8.641 8.641 8.721 -0.080 RESID 54 (G): N 110.282 110.282 108.339 1.943 RESID 54 (G): CA 44.600 44.600 44.193 0.407 RESID 54 (G): H 8.225 8.225 7.639 0.586 RESID 55 (F): HA 4.820 4.820 4.467 0.353 RESID 55 (F): C 175.836 175.836 176.316 -0.480 RESID 55 (F): CA 52.690 52.690 58.460 -5.770 RESID 55 (F): CB 38.095 38.095 39.500 -1.405 RESID 56 (R): N 120.907 120.907 124.146 -3.239 RESID 56 (R): HA 4.264 4.264 4.651 -0.387 RESID 56 (R): C 175.618 175.618 175.415 0.203 RESID 56 (R): CA 55.510 55.510 55.094 0.416 RESID 56 (R): CB 32.020 32.020 31.849 0.171 RESID 56 (R): H 8.153 8.153 8.594 -0.441 RESID 57 (S): N 123.117 123.117 117.960 5.157 RESID 57 (S): H 7.834 7.834 8.470 -0.636 RESID 58 (L): HA 4.280 4.280 4.659 -0.379 RESID 58 (L): C 174.842 174.842 176.905 -2.063 RESID 58 (L): CA 53.760 53.760 54.290 -0.530 RESID 58 (L): CB 42.580 42.580 43.101 -0.521 RESID 59 (R): N 119.557 119.557 123.483 -3.926 RESID 59 (R): HA 4.585 4.585 4.506 0.079 RESID 59 (R): C 175.256 175.256 175.308 -0.052 RESID 59 (R): CA 54.112 54.112 54.098 0.014 RESID 59 (R): CB 32.970 32.970 31.615 1.355 RESID 59 (R): H 8.529 8.529 8.579 -0.050 RESID 60 (E): N 121.597 121.597 120.680 0.917 RESID 60 (E): HA 3.581 3.581 4.156 -0.575 RESID 60 (E): C 177.281 177.281 176.690 0.591 RESID 60 (E): CA 58.301 58.301 57.621 0.680 RESID 60 (E): CB 29.261 29.261 29.464 -0.203 RESID 60 (E): H 8.691 8.691 8.566 0.125 RESID 61 (G): N 113.554 113.554 111.639 1.915 RESID 61 (G): C 174.068 174.068 174.438 -0.370 RESID 61 (G): CA 45.243 45.243 44.640 0.603 RESID 61 (G): H 9.151 9.151 8.820 0.331 RESID 62 (E): N 121.639 121.639 122.059 -0.420 RESID 62 (E): HA 4.204 4.204 4.297 -0.093 RESID 62 (E): C 175.439 175.439 176.315 -0.876 RESID 62 (E): CA 57.342 57.342 56.415 0.927 RESID 62 (E): CB 30.925 30.925 30.477 0.448 RESID 62 (E): H 7.889 7.889 7.617 0.272 RESID 63 (V): N 125.003 125.003 126.129 -1.126 RESID 63 (V): HA 4.748 4.748 4.713 0.035 RESID 63 (V): C 176.639 176.639 175.959 0.680 RESID 63 (V): CA 62.631 62.631 61.342 1.289 RESID 63 (V): CB 32.357 32.357 32.892 -0.536 RESID 63 (V): H 8.477 8.477 8.332 0.145 RESID 64 (V): N 120.113 120.113 123.357 -3.244 RESID 64 (V): HA 5.004 5.004 4.714 0.290 RESID 64 (V): C 173.790 173.790 174.133 -0.343 RESID 64 (V): CA 58.609 58.609 59.617 -1.008 RESID 64 (V): CB 36.360 36.360 34.581 1.779 RESID 64 (V): H 8.686 8.686 8.976 -0.290 RESID 65 (E): N 120.433 120.433 121.890 -1.457 RESID 65 (E): HA 5.447 5.447 5.314 0.133 RESID 65 (E): C 175.584 175.584 175.485 0.099 RESID 65 (E): CA 54.390 54.390 54.147 0.243 RESID 65 (E): CB 34.003 34.003 33.299 0.704 RESID 65 (E): H 9.003 9.003 8.028 0.975 RESID 66 (F): N 116.104 116.104 119.839 -3.735 RESID 66 (F): HA 5.061 5.061 5.086 -0.025 RESID 66 (F): C 173.001 173.001 172.876 0.125 RESID 66 (F): CA 56.857 56.857 56.784 0.073 RESID 66 (F): CB 41.432 41.432 41.453 -0.021 RESID 66 (F): H 8.172 8.172 7.738 0.434 RESID 67 (E): N 117.574 117.574 118.900 -1.326 RESID 67 (E): HA 4.872 4.872 5.133 -0.261 RESID 67 (E): C 175.327 175.327 176.115 -0.788 RESID 67 (E): CA 54.641 54.641 54.012 0.629 RESID 67 (E): CB 33.020 33.020 32.879 0.141 RESID 67 (E): H 8.668 8.668 8.453 0.215 RESID 68 (V): N 120.881 120.881 124.461 -3.580 RESID 68 (V): HA 5.012 5.012 4.063 0.949 RESID 68 (V): C 176.140 176.140 175.640 0.500 RESID 68 (V): CA 62.338 62.338 63.249 -0.911 RESID 68 (V): CB 34.006 34.006 32.151 1.855 RESID 68 (V): H 8.748 8.748 8.742 0.006 RESID 69 (E): N 128.110 128.110 129.077 -0.967 RESID 69 (E): HA 4.705 4.705 4.596 0.109 RESID 69 (E): C 174.573 174.573 174.761 -0.188 RESID 69 (E): CA 54.953 54.953 55.109 -0.156 RESID 69 (E): CB 34.290 34.290 32.439 1.851 RESID 69 (E): H 9.070 9.070 8.635 0.435 RESID 70 (A): N 127.944 127.944 130.148 -2.204 RESID 70 (A): HA 5.004 5.004 5.132 -0.128 RESID 70 (A): C 178.073 178.073 177.143 0.930 RESID 70 (A): CA 50.959 50.959 50.890 0.069 RESID 70 (A): CB 19.489 19.489 20.270 -0.781 RESID 70 (A): H 8.671 8.671 8.680 -0.009 RESID 71 (G): N 110.340 110.340 111.740 -1.400 RESID 71 (G): CA 44.016 44.016 43.652 0.364 RESID 71 (G): H 8.445 8.445 8.192 0.253 RESID 72 (P): HA 4.417 4.417 4.388 0.029 RESID 72 (P): C 176.835 176.835 176.815 0.020 RESID 72 (P): CA 64.160 64.160 64.565 -0.405 RESID 72 (P): CB 31.880 31.880 31.658 0.222 RESID 73 (D): N 116.498 116.498 117.966 -1.468 RESID 73 (D): HA 4.515 4.515 4.569 -0.054 RESID 73 (D): C 176.775 176.775 177.317 -0.542 RESID 73 (D): CA 53.547 53.547 54.453 -0.906 RESID 73 (D): CB 40.234 40.234 40.703 -0.469 RESID 73 (D): H 8.248 8.248 8.207 0.041 RESID 74 (G): N 107.369 107.369 107.451 -0.082 RESID 74 (G): C 174.331 174.331 173.560 0.771 RESID 74 (G): CA 45.578 45.578 44.910 0.668 RESID 74 (G): H 8.153 8.153 7.644 0.509 RESID 75 (R): N 120.942 120.942 119.838 1.104 RESID 75 (R): HA 4.542 4.542 4.501 0.041 RESID 75 (R): C 176.652 176.652 175.230 1.422 RESID 75 (R): CA 55.658 55.658 55.735 -0.077 RESID 75 (R): CB 30.909 30.909 30.857 0.052 RESID 75 (R): H 7.670 7.670 8.148 -0.478 RESID 76 (S): N 120.181 120.181 117.264 2.917 RESID 76 (S): HA 5.035 5.035 5.559 -0.524 RESID 76 (S): C 172.816 172.816 174.231 -1.415 RESID 76 (S): CA 59.080 59.080 56.868 2.212 RESID 76 (S): CB 64.850 64.850 65.929 -1.079 RESID 76 (S): H 8.808 8.808 8.383 0.425 RESID 77 (K): N 121.202 121.202 121.723 -0.521 RESID 77 (K): HA 5.174 5.174 4.777 0.397 RESID 77 (K): C 173.706 173.706 174.665 -0.959 RESID 77 (K): CA 54.599 54.599 55.099 -0.500 RESID 77 (K): CB 36.035 36.035 37.341 -1.306 RESID 77 (K): H 8.982 8.982 8.756 0.226 RESID 78 (A): N 124.064 124.064 125.760 -1.696 RESID 78 (A): HA 5.004 5.004 4.657 0.347 RESID 78 (A): C 175.979 175.979 176.532 -0.553 RESID 78 (A): CA 50.445 50.445 51.513 -1.068 RESID 78 (A): CB 20.136 20.136 19.416 0.720 RESID 78 (A): H 8.706 8.706 8.711 -0.005 RESID 79 (V): N 113.264 113.264 117.867 -4.603 RESID 79 (V): HA 4.843 4.843 4.433 0.410 RESID 79 (V): C 174.744 174.744 174.398 0.346 RESID 79 (V): CA 59.073 59.073 60.467 -1.394 RESID 79 (V): CB 35.596 35.596 35.730 -0.134 RESID 79 (V): H 9.165 9.165 7.729 1.436 RESID 80 (N): N 120.084 120.084 113.951 6.133 RESID 80 (N): HA 4.356 4.356 4.367 -0.011 RESID 80 (N): C 175.391 175.391 173.849 1.542 RESID 80 (N): CA 53.734 53.734 53.658 0.076 RESID 80 (N): CB 37.121 37.121 36.662 0.459 RESID 80 (N): H 8.923 8.923 8.632 0.291 RESID 81 (V): N 119.178 119.178 119.579 -0.401 RESID 81 (V): HA 4.747 4.747 4.533 0.214 RESID 81 (V): C 176.340 176.340 176.042 0.298 RESID 81 (V): CA 63.160 63.160 62.600 0.560 RESID 81 (V): CB 32.130 32.130 31.274 0.856 RESID 81 (V): H 8.282 8.282 7.704 0.578 N HA C CA CB H RESID 13 (G): 3.157 ----- -0.123 0.815 ----- 0.137 RESID 14 (E): -0.776 0.037 0.264 0.011 1.500 -0.189 RESID 15 (Q): -0.325 -0.257 0.317 0.704 -0.521 0.374 RESID 16 (L): -1.956 -0.300 1.056 1.534 1.937 -0.383 RESID 17 (R): 1.349 -0.067 -0.217 1.118 -0.034 0.067 RESID 18 (Q): -1.379 -0.179 -0.559 0.742 0.236 0.654 RESID 19 (Q): -3.275 -0.164 2.457 0.784 1.659 -0.181 RESID 20 (G): 0.315 ----- -1.974 1.682 ----- 0.648 RESID 21 (T): -2.239 0.285 -1.256 -0.127 0.526 -0.071 RESID 22 (V): 3.975 -0.240 -2.284 -0.570 0.281 0.874 RESID 23 (K): 17.229 0.304 -0.150 0.019 3.058 0.764 RESID 24 (W): -7.889 -0.187 -0.922 0.490 1.315 -0.096 RESID 25 (F): 0.647 -0.485 -2.308 2.126 0.444 1.037 RESID 26 (N): 2.600 -0.186 ----- -0.700 0.976 -0.031 RESID 27 (A): 3.369 0.041 0.164 -1.178 -0.302 0.449 RESID 28 (T): 0.428 0.041 -0.089 0.802 0.180 -0.422 RESID 29 (K): -1.095 -0.051 -0.363 0.242 1.086 -0.514 RESID 30 (G): 0.866 ----- -1.127 1.342 ----- 0.025 RESID 31 (F): -6.572 0.299 ----- -1.743 1.601 -0.863 RESID 32 (G): -3.147 ----- -1.324 2.313 ----- 0.632 RESID 33 (F): -0.534 0.284 -0.066 -0.909 0.957 0.190 RESID 34 (I): 0.904 -0.343 -0.763 -0.030 2.168 0.929 RESID 35 (T): 4.651 -0.114 ----- 1.794 0.859 0.660 RESID 36 (P): ----- -0.162 -0.425 0.097 0.194 ----- RESID 37 (G): 0.435 ----- -5.407 1.399 ----- 0.636 RESID 38 (G): -0.793 ----- 0.083 ----- ----- 0.732 RESID 39 (G): -1.765 ----- -0.775 -1.116 ----- -0.423 RESID 40 (G): -2.369 ----- -0.543 -1.619 ----- -0.316 RESID 41 (E): -1.937 -0.375 1.031 0.809 -1.072 -0.065 RESID 42 (D): -3.952 -0.404 0.948 2.018 -0.531 -0.106 RESID 43 (L): 0.379 -0.119 -0.724 -0.607 -0.231 1.000 RESID 44 (F): 5.407 -0.783 -3.127 -0.151 0.418 -0.236 RESID 45 (V): 1.047 0.241 4.169 -2.412 -0.644 -0.615 RESID 46 (H): 0.887 0.005 2.449 1.605 1.683 0.325 RESID 47 (Q): -1.799 ----- ----- ----- ----- -0.418 RESID 48 (T): ----- 0.003 0.774 1.723 0.465 ----- RESID 49 (N): -0.074 0.273 -1.002 1.223 0.904 0.176 RESID 50 (I): -2.071 -0.035 ----- 1.108 1.858 -0.453 RESID 51 (N): 4.802 ----- 0.077 ----- ----- 1.384 RESID 52 (S): -0.640 -0.441 -0.407 1.075 -0.295 -0.122 RESID 53 (E): 3.487 0.131 0.355 0.948 0.041 -0.080 RESID 54 (G): 1.943 ----- ----- 0.407 ----- 0.586 RESID 55 (F): ----- 0.353 -0.480 -5.770 -1.405 ----- RESID 56 (R): -3.239 -0.387 0.203 0.416 0.171 -0.441 RESID 57 (S): 5.157 ----- ----- ----- ----- -0.636 RESID 58 (L): ----- -0.379 -2.063 -0.530 -0.521 ----- RESID 59 (R): -3.926 0.079 -0.052 0.014 1.355 -0.050 RESID 60 (E): 0.917 -0.575 0.591 0.680 -0.203 0.125 RESID 61 (G): 1.915 ----- -0.370 0.603 ----- 0.331 RESID 62 (E): -0.420 -0.093 -0.876 0.927 0.448 0.272 RESID 63 (V): -1.126 0.035 0.680 1.289 -0.536 0.145 RESID 64 (V): -3.244 0.290 -0.343 -1.008 1.779 -0.290 RESID 65 (E): -1.457 0.133 0.099 0.243 0.704 0.975 RESID 66 (F): -3.735 -0.025 0.125 0.073 -0.021 0.434 RESID 67 (E): -1.326 -0.261 -0.788 0.629 0.141 0.215 RESID 68 (V): -3.580 0.949 0.500 -0.911 1.855 0.006 RESID 69 (E): -0.967 0.109 -0.188 -0.156 1.851 0.435 RESID 70 (A): -2.204 -0.128 0.930 0.069 -0.781 -0.009 RESID 71 (G): -1.400 ----- ----- 0.364 ----- 0.253 RESID 72 (P): ----- 0.029 0.020 -0.405 0.222 ----- RESID 73 (D): -1.468 -0.054 -0.542 -0.906 -0.469 0.041 RESID 74 (G): -0.082 ----- 0.771 0.668 ----- 0.509 RESID 75 (R): 1.104 0.041 1.422 -0.077 0.052 -0.478 RESID 76 (S): 2.917 -0.524 -1.415 2.212 -1.079 0.425 RESID 77 (K): -0.521 0.397 -0.959 -0.500 -1.306 0.226 RESID 78 (A): -1.696 0.347 -0.553 -1.068 0.720 -0.005 RESID 79 (V): -4.603 0.410 0.346 -1.394 -0.134 1.436 RESID 80 (N): 6.133 -0.011 1.542 0.076 0.459 0.291 RESID 81 (V): -0.401 0.214 0.298 0.560 0.856 0.578 DATA CS_STAT_INFO N RMS: 3.501 ppm Count: 65 Average Difference: 0.036 +/- 3.528 ppm DATA CS_STAT_INFO HA RMS: 0.351 ppm Count: 76 Average Difference: 0.001 +/- 0.353 ppm DATA CS_STAT_INFO C RMS: 1.357 ppm Count: 62 Average Difference: 0.191 +/- 1.355 ppm DATA CS_STAT_INFO CA RMS: 1.279 ppm Count: 66 Average Difference: -0.220 +/- 1.269 ppm DATA CS_STAT_INFO CB RMS: 1.062 ppm Count: 55 Average Difference: -0.444 +/- 0.974 ppm DATA CS_STAT_INFO HN RMS: 0.523 ppm Count: 65 Average Difference: -0.176 +/- 0.497 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 12 (S): N 116.112 116.112 113.816 2.296 RESID 12 (S): C 175.271 175.271 174.135 1.136 RESID 12 (S): CA 58.570 58.570 59.081 -0.511 RESID 12 (S): CB 63.984 63.984 64.724 -0.740 RESID 12 (S): H 8.422 8.422 10.458 -2.036 RESID 13 (G): N 111.178 111.178 110.694 0.484 RESID 13 (G): C 174.238 174.238 174.140 0.098 RESID 13 (G): CA 45.520 45.520 44.931 0.589 RESID 13 (G): H 8.537 8.537 8.503 0.034 RESID 14 (E): N 120.547 120.547 120.375 0.172 RESID 14 (E): HA 4.267 4.267 4.545 -0.278 RESID 14 (E): C 176.455 176.455 175.399 1.056 RESID 14 (E): CA 56.753 56.753 56.242 0.511 RESID 14 (E): CB 30.464 30.464 29.749 0.715 RESID 14 (E): H 8.285 8.285 8.651 -0.366 RESID 15 (Q): N 121.185 121.185 120.753 0.432 RESID 15 (Q): HA 4.349 4.349 4.474 -0.125 RESID 15 (Q): C 175.494 175.494 175.352 0.142 RESID 15 (Q): CA 55.670 55.670 55.443 0.227 RESID 15 (Q): CB 29.410 29.410 29.498 -0.088 RESID 15 (Q): H 8.444 8.444 8.143 0.301 RESID 16 (L): N 123.934 123.934 124.825 -0.891 RESID 16 (L): HA 4.341 4.341 4.628 -0.287 RESID 16 (L): C 176.942 176.942 175.651 1.291 RESID 16 (L): CA 55.504 55.504 54.285 1.219 RESID 16 (L): CB 42.519 42.519 42.136 0.383 RESID 16 (L): H 8.289 8.289 8.556 -0.267 RESID 17 (R): N 122.044 122.044 122.423 -0.379 RESID 17 (R): HA 4.464 4.464 4.351 0.113 RESID 17 (R): C 175.829 175.829 175.697 0.132 RESID 17 (R): CA 55.672 55.672 55.706 -0.034 RESID 17 (R): CB 29.830 29.830 30.261 -0.431 RESID 17 (R): H 8.216 8.216 8.409 -0.193 RESID 18 (Q): N 122.488 122.488 124.775 -2.287 RESID 18 (Q): HA 4.334 4.334 4.493 -0.159 RESID 18 (Q): C 172.958 172.958 173.472 -0.514 RESID 18 (Q): CA 54.900 54.900 54.433 0.467 RESID 18 (Q): CB 32.620 32.620 32.503 0.117 RESID 18 (Q): H 8.573 8.573 7.859 0.714 RESID 19 (Q): N 116.301 116.301 120.053 -3.752 RESID 19 (Q): HA 5.378 5.378 4.924 0.454 RESID 19 (Q): C 176.902 176.902 174.012 2.890 RESID 19 (Q): CA 54.215 54.215 53.985 0.230 RESID 19 (Q): CB 34.638 34.638 32.946 1.692 RESID 19 (Q): H 8.146 8.146 8.330 -0.184 RESID 20 (G): N 109.745 109.745 108.545 1.200 RESID 20 (G): C 170.989 170.989 172.971 -1.982 RESID 20 (G): CA 45.935 45.935 44.149 1.786 RESID 20 (G): H 8.998 8.998 8.007 0.991 RESID 21 (T): N 112.645 112.645 113.353 -0.708 RESID 21 (T): HA 5.361 5.361 5.377 -0.016 RESID 21 (T): C 174.553 174.553 175.269 -0.716 RESID 21 (T): CA 60.025 60.025 59.776 0.249 RESID 21 (T): CB 71.720 71.720 71.458 0.262 RESID 21 (T): H 8.312 8.312 8.024 0.288 RESID 22 (V): N 125.915 125.915 120.009 5.906 RESID 22 (V): HA 3.649 3.649 3.970 -0.321 RESID 22 (V): C 175.553 175.553 178.044 -2.491 RESID 22 (V): CA 64.618 64.618 64.948 -0.330 RESID 22 (V): CB 31.621 31.621 31.792 -0.171 RESID 22 (V): H 9.092 9.092 8.202 0.890 RESID 23 (K): N 135.790 135.790 118.399 17.391 RESID 23 (K): HA 4.301 4.301 3.980 0.321 RESID 23 (K): C 176.301 176.301 176.459 -0.158 RESID 23 (K): CA 58.610 58.610 58.480 0.130 RESID 23 (K): CB 34.300 34.300 31.198 3.102 RESID 23 (K): H 9.276 9.276 8.457 0.819 RESID 24 (W): N 111.651 111.651 119.037 -7.386 RESID 24 (W): HA 4.623 4.623 4.825 -0.202 RESID 24 (W): C 173.628 173.628 174.924 -1.296 RESID 24 (W): CA 56.300 56.300 55.556 0.744 RESID 24 (W): CB 31.260 31.260 29.835 1.425 RESID 24 (W): H 7.455 7.455 7.525 -0.070 RESID 25 (F): N 121.305 121.305 119.932 1.373 RESID 25 (F): HA 4.285 4.285 4.832 -0.547 RESID 25 (F): C 172.354 172.354 174.544 -2.190 RESID 25 (F): CA 59.372 59.372 57.247 2.125 RESID 25 (F): CB 42.569 42.569 42.093 0.476 RESID 25 (F): H 9.074 9.074 7.924 1.150 RESID 26 (N): N 126.976 126.976 123.557 3.419 RESID 26 (N): HA 4.812 4.812 4.941 -0.129 RESID 26 (N): CA 51.412 51.412 52.847 -1.435 RESID 26 (N): CB 39.086 39.086 40.970 -1.884 RESID 26 (N): H 8.159 8.159 8.231 -0.072 RESID 27 (A): N 128.245 128.245 128.736 -0.491 RESID 27 (A): HA 4.121 4.121 4.240 -0.119 RESID 27 (A): C 179.031 179.031 179.245 -0.214 RESID 27 (A): CA 54.425 54.425 54.466 -0.041 RESID 27 (A): CB 18.374 18.374 18.741 -0.367 RESID 27 (A): H 9.036 9.036 8.848 0.188 RESID 28 (T): N 113.994 113.994 113.398 0.596 RESID 28 (T): HA 4.068 4.068 4.059 0.009 RESID 28 (T): C 176.084 176.084 176.318 -0.234 RESID 28 (T): CA 65.820 65.820 64.925 0.895 RESID 28 (T): CB 68.291 68.291 68.454 -0.163 RESID 28 (T): H 8.065 8.065 8.216 -0.151 RESID 29 (K): N 118.922 118.922 119.862 -0.940 RESID 29 (K): HA 4.256 4.256 4.291 -0.035 RESID 29 (K): C 177.201 177.201 177.347 -0.146 RESID 29 (K): CA 56.888 56.888 56.731 0.157 RESID 29 (K): CB 33.740 33.740 32.520 1.220 RESID 29 (K): H 7.446 7.446 8.057 -0.611 RESID 30 (G): N 107.601 107.601 106.787 0.814 RESID 30 (G): C 172.004 172.004 173.304 -1.300 RESID 30 (G): CA 46.404 46.404 45.278 1.127 RESID 30 (G): H 8.115 8.115 7.716 0.399 RESID 31 (F): N 112.488 112.488 118.955 -6.467 RESID 31 (F): HA 5.007 5.007 4.834 0.173 RESID 31 (F): CA 55.278 55.278 57.100 -1.822 RESID 31 (F): CB 42.388 42.388 40.810 1.577 RESID 31 (F): H 6.594 6.594 7.320 -0.726 RESID 32 (G): N 105.986 105.986 109.498 -3.512 RESID 32 (G): C 170.292 170.292 172.147 -1.855 RESID 32 (G): CA 45.369 45.369 43.604 1.765 RESID 32 (G): H 8.144 8.144 7.497 0.647 RESID 33 (F): N 115.319 115.319 116.686 -1.367 RESID 33 (F): HA 5.463 5.463 5.311 0.152 RESID 33 (F): C 175.037 175.037 174.970 0.067 RESID 33 (F): CA 56.295 56.295 57.579 -1.284 RESID 33 (F): CB 44.792 44.792 43.847 0.945 RESID 33 (F): H 7.971 7.971 8.474 -0.503 RESID 34 (I): N 122.140 122.140 123.018 -0.878 RESID 34 (I): HA 4.317 4.317 4.685 -0.368 RESID 34 (I): C 174.526 174.526 175.493 -0.967 RESID 34 (I): CA 59.797 59.797 59.698 0.099 RESID 34 (I): CB 42.583 42.583 39.741 2.842 RESID 34 (I): H 9.511 9.511 8.506 1.005 RESID 35 (T): N 126.580 126.580 119.433 7.147 RESID 35 (T): HA 5.143 5.143 5.351 -0.208 RESID 35 (T): CA 59.330 59.330 58.539 0.791 RESID 35 (T): CB 70.258 70.258 68.710 1.548 RESID 35 (T): H 9.416 9.416 8.696 0.720 RESID 36 (P): HA 4.599 4.599 4.548 0.051 RESID 36 (P): C 177.390 177.390 177.817 -0.427 RESID 36 (P): CA 63.220 63.220 63.081 0.139 RESID 36 (P): CB 32.470 32.470 31.576 0.894 RESID 37 (G): N 112.033 112.033 113.923 -1.890 RESID 37 (G): C 169.261 169.261 174.435 -5.174 RESID 37 (G): CA 46.457 46.457 44.873 1.583 RESID 37 (G): H 9.349 9.349 8.599 0.750 RESID 38 (G): N 109.050 109.050 109.350 -0.300 RESID 38 (G): C 175.177 175.177 175.166 0.011 RESID 38 (G): H 8.756 8.756 8.103 0.653 RESID 39 (G): N 107.730 107.730 109.418 -1.688 RESID 39 (G): C 173.870 173.870 174.354 -0.484 RESID 39 (G): CA 44.258 44.258 44.933 -0.675 RESID 39 (G): H 7.725 7.725 8.331 -0.606 RESID 40 (G): N 107.183 107.183 109.496 -2.313 RESID 40 (G): C 173.067 173.067 173.687 -0.620 RESID 40 (G): CA 43.760 43.760 44.518 -0.758 RESID 40 (G): H 8.096 8.096 8.405 -0.309 RESID 41 (E): N 119.455 119.455 121.068 -1.613 RESID 41 (E): HA 4.178 4.178 4.594 -0.416 RESID 41 (E): C 175.900 175.900 174.911 0.989 RESID 41 (E): CA 56.377 56.377 55.100 1.277 RESID 41 (E): CB 30.600 30.600 31.513 -0.913 RESID 41 (E): H 8.199 8.199 8.099 0.100 RESID 42 (D): N 119.784 119.784 121.826 -2.042 RESID 42 (D): HA 4.857 4.857 5.246 -0.389 RESID 42 (D): C 176.474 176.474 175.646 0.828 RESID 42 (D): CA 55.441 55.441 53.010 2.432 RESID 42 (D): CB 41.488 41.488 41.899 -0.411 RESID 42 (D): H 8.277 8.277 8.287 -0.010 RESID 43 (L): N 122.515 122.515 122.042 0.473 RESID 43 (L): HA 4.687 4.687 4.549 0.138 RESID 43 (L): C 175.759 175.759 176.469 -0.710 RESID 43 (L): CA 53.304 53.304 53.559 -0.255 RESID 43 (L): CB 45.449 45.449 45.578 -0.129 RESID 43 (L): H 9.423 9.423 8.349 1.074 RESID 44 (F): N 125.962 125.962 120.727 5.235 RESID 44 (F): HA 3.922 3.922 4.474 -0.552 RESID 44 (F): C 172.844 172.844 175.796 -2.952 RESID 44 (F): CA 57.880 57.880 57.804 0.076 RESID 44 (F): CB 40.350 40.350 39.242 1.108 RESID 44 (F): H 8.465 8.465 8.423 0.042 RESID 45 (V): N 123.552 123.552 124.715 -1.163 RESID 45 (V): HA 4.657 4.657 4.503 0.154 RESID 45 (V): C 177.433 177.433 173.564 3.869 RESID 45 (V): CA 58.460 58.460 60.349 -1.889 RESID 45 (V): CB 34.884 34.884 34.507 0.377 RESID 45 (V): H 7.715 7.715 8.292 -0.577 RESID 46 (H): N 127.300 127.300 127.184 0.116 RESID 46 (H): HA 4.825 4.825 4.729 0.096 RESID 46 (H): C 176.469 176.469 174.084 2.385 RESID 46 (H): CA 55.929 55.929 53.664 2.265 RESID 46 (H): CB 34.399 34.399 31.474 2.925 RESID 46 (H): H 9.104 9.104 8.587 0.517 RESID 47 (Q): N 125.105 125.105 126.192 -1.087 RESID 47 (Q): H 8.352 8.352 8.708 -0.356 RESID 48 (T): HA 4.310 4.310 4.143 0.167 RESID 48 (T): C 175.568 175.568 174.820 0.748 RESID 48 (T): CA 64.770 64.770 63.016 1.754 RESID 48 (T): CB 70.054 70.054 69.451 0.604 RESID 49 (N): N 118.142 118.142 119.674 -1.532 RESID 49 (N): HA 5.160 5.160 4.806 0.354 RESID 49 (N): C 172.914 172.914 173.595 -0.681 RESID 49 (N): CA 54.351 54.351 53.212 1.139 RESID 49 (N): CB 40.527 40.527 39.548 0.979 RESID 49 (N): H 8.452 8.452 8.453 -0.001 RESID 50 (I): N 119.226 119.226 121.144 -1.918 RESID 50 (I): HA 4.112 4.112 4.149 -0.037 RESID 50 (I): CA 61.606 61.606 60.610 0.996 RESID 50 (I): CB 38.362 38.362 36.324 2.038 RESID 50 (I): H 7.354 7.354 7.855 -0.501 RESID 51 (N): N 128.460 128.460 124.102 4.358 RESID 51 (N): C 174.614 174.614 174.210 0.404 RESID 51 (N): H 9.266 9.266 7.964 1.302 RESID 52 (S): N 117.246 117.246 117.637 -0.391 RESID 52 (S): HA 4.413 4.413 4.745 -0.332 RESID 52 (S): C 174.139 174.139 174.685 -0.546 RESID 52 (S): CA 58.378 58.378 57.330 1.048 RESID 52 (S): CB 64.371 64.371 65.546 -1.175 RESID 52 (S): H 7.973 7.973 8.455 -0.482 RESID 53 (E): N 123.628 123.628 121.532 2.096 RESID 53 (E): HA 4.298 4.298 4.267 0.031 RESID 53 (E): C 176.960 176.960 176.391 0.569 RESID 53 (E): CA 57.270 57.270 57.608 -0.339 RESID 53 (E): CB 29.861 29.861 29.881 -0.020 RESID 53 (E): H 8.641 8.641 8.603 0.038 RESID 54 (G): N 110.282 110.282 107.279 3.003 RESID 54 (G): CA 44.600 44.600 44.689 -0.089 RESID 54 (G): H 8.225 8.225 7.738 0.487 RESID 55 (F): HA 4.820 4.820 4.703 0.117 RESID 55 (F): C 175.836 175.836 174.995 0.841 RESID 55 (F): CA 52.690 52.690 57.380 -4.690 RESID 55 (F): CB 38.095 38.095 41.117 -3.022 RESID 56 (R): N 120.907 120.907 121.476 -0.569 RESID 56 (R): HA 4.264 4.264 4.663 -0.399 RESID 56 (R): C 175.618 175.618 175.912 -0.294 RESID 56 (R): CA 55.510 55.510 55.717 -0.207 RESID 56 (R): CB 32.020 32.020 31.489 0.531 RESID 56 (R): H 8.153 8.153 8.674 -0.521 RESID 57 (S): N 123.117 123.117 119.609 3.508 RESID 57 (S): H 7.834 7.834 8.533 -0.699 RESID 58 (L): HA 4.280 4.280 4.672 -0.392 RESID 58 (L): C 174.842 174.842 176.282 -1.440 RESID 58 (L): CA 53.760 53.760 54.617 -0.857 RESID 58 (L): CB 42.580 42.580 43.874 -1.294 RESID 59 (R): N 119.557 119.557 121.340 -1.783 RESID 59 (R): HA 4.585 4.585 4.568 0.017 RESID 59 (R): C 175.256 175.256 175.227 0.029 RESID 59 (R): CA 54.112 54.112 54.543 -0.431 RESID 59 (R): CB 32.970 32.970 32.477 0.492 RESID 59 (R): H 8.529 8.529 8.507 0.022 RESID 60 (E): N 121.597 121.597 120.142 1.455 RESID 60 (E): HA 3.581 3.581 4.163 -0.582 RESID 60 (E): C 177.281 177.281 176.786 0.495 RESID 60 (E): CA 58.301 58.301 57.621 0.680 RESID 60 (E): CB 29.261 29.261 29.387 -0.126 RESID 60 (E): H 8.691 8.691 8.583 0.108 RESID 61 (G): N 113.554 113.554 111.789 1.765 RESID 61 (G): C 174.068 174.068 174.571 -0.503 RESID 61 (G): CA 45.243 45.243 44.658 0.585 RESID 61 (G): H 9.151 9.151 8.815 0.336 RESID 62 (E): N 121.639 121.639 122.203 -0.564 RESID 62 (E): HA 4.204 4.204 4.228 -0.024 RESID 62 (E): C 175.439 175.439 176.005 -0.566 RESID 62 (E): CA 57.342 57.342 57.166 0.176 RESID 62 (E): CB 30.925 30.925 30.592 0.333 RESID 62 (E): H 7.889 7.889 7.617 0.272 RESID 63 (V): N 125.003 125.003 124.995 0.008 RESID 63 (V): HA 4.748 4.748 4.917 -0.169 RESID 63 (V): C 176.639 176.639 175.922 0.717 RESID 63 (V): CA 62.631 62.631 61.546 1.085 RESID 63 (V): CB 32.357 32.357 33.613 -1.256 RESID 63 (V): H 8.477 8.477 8.212 0.265 RESID 64 (V): N 120.113 120.113 124.127 -4.014 RESID 64 (V): HA 5.004 5.004 4.751 0.253 RESID 64 (V): C 173.790 173.790 174.309 -0.519 RESID 64 (V): CA 58.609 58.609 59.687 -1.078 RESID 64 (V): CB 36.360 36.360 35.411 0.949 RESID 64 (V): H 8.686 8.686 9.074 -0.388 RESID 65 (E): N 120.433 120.433 119.119 1.314 RESID 65 (E): HA 5.447 5.447 5.393 0.054 RESID 65 (E): C 175.584 175.584 175.185 0.399 RESID 65 (E): CA 54.390 54.390 55.240 -0.851 RESID 65 (E): CB 34.003 34.003 33.224 0.779 RESID 65 (E): H 9.003 9.003 8.325 0.678 RESID 66 (F): N 116.104 116.104 118.745 -2.641 RESID 66 (F): HA 5.061 5.061 5.033 0.028 RESID 66 (F): C 173.001 173.001 172.730 0.271 RESID 66 (F): CA 56.857 56.857 57.119 -0.262 RESID 66 (F): CB 41.432 41.432 41.385 0.047 RESID 66 (F): H 8.172 8.172 8.005 0.167 RESID 67 (E): N 117.574 117.574 118.325 -0.751 RESID 67 (E): HA 4.872 4.872 5.195 -0.323 RESID 67 (E): C 175.327 175.327 175.957 -0.630 RESID 67 (E): CA 54.641 54.641 53.909 0.732 RESID 67 (E): CB 33.020 33.020 32.890 0.130 RESID 67 (E): H 8.668 8.668 8.713 -0.045 RESID 68 (V): N 120.881 120.881 122.462 -1.581 RESID 68 (V): HA 5.012 5.012 4.063 0.949 RESID 68 (V): C 176.140 176.140 175.858 0.282 RESID 68 (V): CA 62.338 62.338 62.598 -0.260 RESID 68 (V): CB 34.006 34.006 31.341 2.665 RESID 68 (V): H 8.748 8.748 8.603 0.145 RESID 69 (E): N 128.110 128.110 128.614 -0.504 RESID 69 (E): HA 4.705 4.705 4.579 0.126 RESID 69 (E): C 174.573 174.573 175.144 -0.571 RESID 69 (E): CA 54.953 54.953 54.920 0.033 RESID 69 (E): CB 34.290 34.290 32.637 1.653 RESID 69 (E): H 9.070 9.070 8.821 0.249 RESID 70 (A): N 127.944 127.944 129.873 -1.929 RESID 70 (A): HA 5.004 5.004 5.274 -0.270 RESID 70 (A): C 178.073 178.073 177.396 0.677 RESID 70 (A): CA 50.959 50.959 50.888 0.071 RESID 70 (A): CB 19.489 19.489 19.899 -0.410 RESID 70 (A): H 8.671 8.671 8.623 0.048 RESID 71 (G): N 110.340 110.340 111.541 -1.201 RESID 71 (G): CA 44.016 44.016 43.665 0.351 RESID 71 (G): H 8.445 8.445 7.964 0.481 RESID 72 (P): HA 4.417 4.417 4.400 0.017 RESID 72 (P): C 176.835 176.835 176.656 0.179 RESID 72 (P): CA 64.160 64.160 63.932 0.228 RESID 72 (P): CB 31.880 31.880 31.837 0.043 RESID 73 (D): N 116.498 116.498 116.824 -0.326 RESID 73 (D): HA 4.515 4.515 4.583 -0.068 RESID 73 (D): C 176.775 176.775 177.087 -0.312 RESID 73 (D): CA 53.547 53.547 54.505 -0.958 RESID 73 (D): CB 40.234 40.234 40.757 -0.523 RESID 73 (D): H 8.248 8.248 8.442 -0.194 RESID 74 (G): N 107.369 107.369 108.088 -0.719 RESID 74 (G): C 174.331 174.331 173.694 0.637 RESID 74 (G): CA 45.578 45.578 44.896 0.682 RESID 74 (G): H 8.153 8.153 7.671 0.482 RESID 75 (R): N 120.942 120.942 120.300 0.642 RESID 75 (R): HA 4.542 4.542 4.387 0.155 RESID 75 (R): C 176.652 176.652 175.202 1.450 RESID 75 (R): CA 55.658 55.658 56.190 -0.532 RESID 75 (R): CB 30.909 30.909 30.747 0.162 RESID 75 (R): H 7.670 7.670 8.059 -0.389 RESID 76 (S): N 120.181 120.181 116.172 4.009 RESID 76 (S): HA 5.035 5.035 5.316 -0.281 RESID 76 (S): C 172.816 172.816 174.212 -1.396 RESID 76 (S): CA 59.080 59.080 56.900 2.180 RESID 76 (S): CB 64.850 64.850 65.437 -0.587 RESID 76 (S): H 8.808 8.808 8.424 0.384 RESID 77 (K): N 121.202 121.202 123.003 -1.801 RESID 77 (K): HA 5.174 5.174 4.709 0.465 RESID 77 (K): C 173.706 173.706 174.351 -0.645 RESID 77 (K): CA 54.599 54.599 55.955 -1.355 RESID 77 (K): CB 36.035 36.035 37.257 -1.222 RESID 77 (K): H 8.982 8.982 8.602 0.380 RESID 78 (A): N 124.064 124.064 127.605 -3.541 RESID 78 (A): HA 5.004 5.004 5.036 -0.032 RESID 78 (A): C 175.979 175.979 176.220 -0.241 RESID 78 (A): CA 50.445 50.445 51.001 -0.556 RESID 78 (A): CB 20.136 20.136 20.192 -0.056 RESID 78 (A): H 8.706 8.706 8.521 0.185 RESID 79 (V): N 113.264 113.264 118.049 -4.785 RESID 79 (V): HA 4.843 4.843 4.382 0.461 RESID 79 (V): C 174.744 174.744 174.813 -0.069 RESID 79 (V): CA 59.073 59.073 59.506 -0.433 RESID 79 (V): CB 35.596 35.596 35.558 0.038 RESID 79 (V): H 9.165 9.165 7.717 1.448 RESID 80 (N): N 120.084 120.084 116.277 3.807 RESID 80 (N): HA 4.356 4.356 4.313 0.043 RESID 80 (N): C 175.391 175.391 173.864 1.527 RESID 80 (N): CA 53.734 53.734 53.830 -0.096 RESID 80 (N): CB 37.121 37.121 37.687 -0.566 RESID 80 (N): H 8.923 8.923 8.481 0.442 RESID 81 (V): N 119.178 119.178 118.365 0.813 RESID 81 (V): HA 4.747 4.747 4.599 0.148 RESID 81 (V): C 176.340 176.340 177.352 -1.012 RESID 81 (V): CA 63.160 63.160 61.979 1.181 RESID 81 (V): CB 32.130 32.130 31.529 0.601 RESID 81 (V): H 8.282 8.282 7.843 0.439 N HA C CA CB H RESID 13 (G): 0.484 ----- 0.098 0.589 ----- 0.034 RESID 14 (E): 0.172 -0.278 1.056 0.511 0.715 -0.366 RESID 15 (Q): 0.432 -0.125 0.142 0.227 -0.088 0.301 RESID 16 (L): -0.891 -0.287 1.291 1.219 0.383 -0.267 RESID 17 (R): -0.379 0.113 0.132 -0.034 -0.431 -0.193 RESID 18 (Q): -2.287 -0.159 -0.514 0.467 0.117 0.714 RESID 19 (Q): -3.752 0.454 2.890 0.230 1.692 -0.184 RESID 20 (G): 1.200 ----- -1.982 1.786 ----- 0.991 RESID 21 (T): -0.708 -0.016 -0.716 0.249 0.262 0.288 RESID 22 (V): 5.906 -0.321 -2.491 -0.330 -0.171 0.890 RESID 23 (K): 17.391 0.321 -0.158 0.130 3.102 0.819 RESID 24 (W): -7.386 -0.202 -1.296 0.744 1.425 -0.070 RESID 25 (F): 1.373 -0.547 -2.190 2.125 0.476 1.150 RESID 26 (N): 3.419 -0.129 ----- -1.435 -1.884 -0.072 RESID 27 (A): -0.491 -0.119 -0.214 -0.041 -0.367 0.188 RESID 28 (T): 0.596 0.009 -0.234 0.895 -0.163 -0.151 RESID 29 (K): -0.940 -0.035 -0.146 0.157 1.220 -0.611 RESID 30 (G): 0.814 ----- -1.300 1.127 ----- 0.399 RESID 31 (F): -6.467 0.173 ----- -1.822 1.577 -0.726 RESID 32 (G): -3.512 ----- -1.855 1.765 ----- 0.647 RESID 33 (F): -1.367 0.152 0.067 -1.284 0.945 -0.503 RESID 34 (I): -0.878 -0.368 -0.967 0.099 2.842 1.005 RESID 35 (T): 7.147 -0.208 ----- 0.791 1.548 0.720 RESID 36 (P): ----- 0.051 -0.427 0.139 0.894 ----- RESID 37 (G): -1.890 ----- -5.174 1.583 ----- 0.750 RESID 38 (G): -0.300 ----- 0.011 ----- ----- 0.653 RESID 39 (G): -1.688 ----- -0.484 -0.675 ----- -0.606 RESID 40 (G): -2.313 ----- -0.620 -0.758 ----- -0.309 RESID 41 (E): -1.613 -0.416 0.989 1.277 -0.913 0.100 RESID 42 (D): -2.042 -0.389 0.828 2.432 -0.411 -0.010 RESID 43 (L): 0.473 0.138 -0.710 -0.255 -0.129 1.074 RESID 44 (F): 5.235 -0.552 -2.952 0.076 1.108 0.042 RESID 45 (V): -1.163 0.154 3.869 -1.889 0.377 -0.577 RESID 46 (H): 0.116 0.096 2.385 2.265 2.925 0.517 RESID 47 (Q): -1.087 ----- ----- ----- ----- -0.356 RESID 48 (T): ----- 0.167 0.748 1.754 0.604 ----- RESID 49 (N): -1.532 0.354 -0.681 1.139 0.979 -0.001 RESID 50 (I): -1.918 -0.037 ----- 0.996 2.038 -0.501 RESID 51 (N): 4.358 ----- 0.404 ----- ----- 1.302 RESID 52 (S): -0.391 -0.332 -0.546 1.048 -1.175 -0.482 RESID 53 (E): 2.096 0.031 0.569 -0.339 -0.020 0.038 RESID 54 (G): 3.003 ----- ----- -0.089 ----- 0.487 RESID 55 (F): ----- 0.117 0.841 -4.690 -3.022 ----- RESID 56 (R): -0.569 -0.399 -0.294 -0.207 0.531 -0.521 RESID 57 (S): 3.508 ----- ----- ----- ----- -0.699 RESID 58 (L): ----- -0.392 -1.440 -0.857 -1.294 ----- RESID 59 (R): -1.783 0.017 0.029 -0.431 0.492 0.022 RESID 60 (E): 1.455 -0.582 0.495 0.680 -0.126 0.108 RESID 61 (G): 1.765 ----- -0.503 0.585 ----- 0.336 RESID 62 (E): -0.564 -0.024 -0.566 0.176 0.333 0.272 RESID 63 (V): 0.008 -0.169 0.717 1.085 -1.256 0.265 RESID 64 (V): -4.014 0.253 -0.519 -1.078 0.949 -0.388 RESID 65 (E): 1.314 0.054 0.399 -0.851 0.779 0.678 RESID 66 (F): -2.641 0.028 0.271 -0.262 0.047 0.167 RESID 67 (E): -0.751 -0.323 -0.630 0.732 0.130 -0.045 RESID 68 (V): -1.581 0.949 0.282 -0.260 2.665 0.145 RESID 69 (E): -0.504 0.126 -0.571 0.033 1.653 0.249 RESID 70 (A): -1.929 -0.270 0.677 0.071 -0.410 0.048 RESID 71 (G): -1.201 ----- ----- 0.351 ----- 0.481 RESID 72 (P): ----- 0.017 0.179 0.228 0.043 ----- RESID 73 (D): -0.326 -0.068 -0.312 -0.958 -0.523 -0.194 RESID 74 (G): -0.719 ----- 0.637 0.682 ----- 0.482 RESID 75 (R): 0.642 0.155 1.450 -0.532 0.162 -0.389 RESID 76 (S): 4.009 -0.281 -1.396 2.180 -0.587 0.384 RESID 77 (K): -1.801 0.465 -0.645 -1.355 -1.222 0.380 RESID 78 (A): -3.541 -0.032 -0.241 -0.556 -0.056 0.185 RESID 79 (V): -4.785 0.461 -0.069 -0.433 0.038 1.448 RESID 80 (N): 3.807 0.043 1.527 -0.096 -0.566 0.442 RESID 81 (V): 0.813 0.148 -1.012 1.181 0.601 0.439 DATA CS_STAT_INFO N RMS: 3.411 ppm Count: 65 Average Difference: -0.033 +/- 3.438 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 76 Average Difference: 0.007 +/- 0.348 ppm DATA CS_STAT_INFO C RMS: 1.340 ppm Count: 62 Average Difference: 0.157 +/- 1.342 ppm DATA CS_STAT_INFO CA RMS: 1.157 ppm Count: 66 Average Difference: -0.178 +/- 1.152 ppm DATA CS_STAT_INFO CB RMS: 1.216 ppm Count: 55 Average Difference: -0.329 +/- 1.181 ppm DATA CS_STAT_INFO HN RMS: 0.597 ppm Count: 65 Average Difference: -0.144 +/- 0.584 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 12 (S): N 116.112 116.112 116.150 -0.038 RESID 12 (S): C 175.271 175.271 174.346 0.925 RESID 12 (S): CA 58.570 58.570 58.358 0.212 RESID 12 (S): CB 63.984 63.984 65.655 -1.671 RESID 12 (S): H 8.422 8.422 8.124 0.298 RESID 13 (G): N 111.178 111.178 111.544 -0.366 RESID 13 (G): C 174.238 174.238 174.077 0.161 RESID 13 (G): CA 45.520 45.520 44.927 0.593 RESID 13 (G): H 8.537 8.537 8.584 -0.047 RESID 14 (E): N 120.547 120.547 121.357 -0.810 RESID 14 (E): HA 4.267 4.267 4.452 -0.185 RESID 14 (E): C 176.455 176.455 176.200 0.255 RESID 14 (E): CA 56.753 56.753 55.547 1.206 RESID 14 (E): CB 30.464 30.464 28.304 2.160 RESID 14 (E): H 8.285 8.285 8.492 -0.207 RESID 15 (Q): N 121.185 121.185 119.084 2.101 RESID 15 (Q): HA 4.349 4.349 4.368 -0.019 RESID 15 (Q): C 175.494 175.494 175.867 -0.373 RESID 15 (Q): CA 55.670 55.670 55.739 -0.069 RESID 15 (Q): CB 29.410 29.410 29.630 -0.220 RESID 15 (Q): H 8.444 8.444 7.686 0.758 RESID 16 (L): N 123.934 123.934 121.955 1.979 RESID 16 (L): HA 4.341 4.341 4.467 -0.126 RESID 16 (L): C 176.942 176.942 176.089 0.853 RESID 16 (L): CA 55.504 55.504 54.253 1.251 RESID 16 (L): CB 42.519 42.519 43.952 -1.433 RESID 16 (L): H 8.289 8.289 8.373 -0.084 RESID 17 (R): N 122.044 122.044 123.702 -1.658 RESID 17 (R): HA 4.464 4.464 4.082 0.382 RESID 17 (R): C 175.829 175.829 175.662 0.167 RESID 17 (R): CA 55.672 55.672 56.987 -1.315 RESID 17 (R): CB 29.830 29.830 29.894 -0.064 RESID 17 (R): H 8.216 8.216 8.472 -0.256 RESID 18 (Q): N 122.488 122.488 124.904 -2.416 RESID 18 (Q): HA 4.334 4.334 4.457 -0.123 RESID 18 (Q): C 172.958 172.958 173.453 -0.495 RESID 18 (Q): CA 54.900 54.900 54.242 0.658 RESID 18 (Q): CB 32.620 32.620 32.358 0.262 RESID 18 (Q): H 8.573 8.573 7.757 0.816 RESID 19 (Q): N 116.301 116.301 120.610 -4.309 RESID 19 (Q): HA 5.378 5.378 5.308 0.070 RESID 19 (Q): C 176.902 176.902 175.388 1.514 RESID 19 (Q): CA 54.215 54.215 54.341 -0.126 RESID 19 (Q): CB 34.638 34.638 33.212 1.426 RESID 19 (Q): H 8.146 8.146 8.331 -0.185 RESID 20 (G): N 109.745 109.745 109.432 0.313 RESID 20 (G): C 170.989 170.989 172.274 -1.285 RESID 20 (G): CA 45.935 45.935 44.420 1.515 RESID 20 (G): H 8.998 8.998 8.027 0.971 RESID 21 (T): N 112.645 112.645 114.533 -1.888 RESID 21 (T): HA 5.361 5.361 5.038 0.323 RESID 21 (T): C 174.553 174.553 175.738 -1.185 RESID 21 (T): CA 60.025 60.025 60.066 -0.041 RESID 21 (T): CB 71.720 71.720 71.390 0.330 RESID 21 (T): H 8.312 8.312 8.302 0.010 RESID 22 (V): N 125.915 125.915 121.382 4.533 RESID 22 (V): HA 3.649 3.649 4.012 -0.363 RESID 22 (V): C 175.553 175.553 177.946 -2.393 RESID 22 (V): CA 64.618 64.618 63.492 1.126 RESID 22 (V): CB 31.621 31.621 31.485 0.136 RESID 22 (V): H 9.092 9.092 8.427 0.665 RESID 23 (K): N 135.790 135.790 121.264 14.526 RESID 23 (K): HA 4.301 4.301 4.064 0.237 RESID 23 (K): C 176.301 176.301 176.536 -0.235 RESID 23 (K): CA 58.610 58.610 58.953 -0.343 RESID 23 (K): CB 34.300 34.300 32.085 2.215 RESID 23 (K): H 9.276 9.276 8.589 0.687 RESID 24 (W): N 111.651 111.651 117.961 -6.310 RESID 24 (W): HA 4.623 4.623 4.814 -0.191 RESID 24 (W): C 173.628 173.628 174.938 -1.310 RESID 24 (W): CA 56.300 56.300 55.732 0.568 RESID 24 (W): CB 31.260 31.260 29.234 2.026 RESID 24 (W): H 7.455 7.455 7.703 -0.248 RESID 25 (F): N 121.305 121.305 120.144 1.161 RESID 25 (F): HA 4.285 4.285 4.799 -0.514 RESID 25 (F): C 172.354 172.354 174.470 -2.116 RESID 25 (F): CA 59.372 59.372 57.157 2.215 RESID 25 (F): CB 42.569 42.569 42.514 0.056 RESID 25 (F): H 9.074 9.074 8.098 0.976 RESID 26 (N): N 126.976 126.976 123.998 2.978 RESID 26 (N): HA 4.812 4.812 4.952 -0.140 RESID 26 (N): CA 51.412 51.412 52.278 -0.866 RESID 26 (N): CB 39.086 39.086 39.553 -0.467 RESID 26 (N): H 8.159 8.159 8.157 0.002 RESID 27 (A): N 128.245 128.245 126.549 1.696 RESID 27 (A): HA 4.121 4.121 4.104 0.017 RESID 27 (A): C 179.031 179.031 178.715 0.316 RESID 27 (A): CA 54.425 54.425 55.285 -0.860 RESID 27 (A): CB 18.374 18.374 18.856 -0.482 RESID 27 (A): H 9.036 9.036 8.678 0.358 RESID 28 (T): N 113.994 113.994 113.802 0.192 RESID 28 (T): HA 4.068 4.068 4.017 0.051 RESID 28 (T): C 176.084 176.084 176.097 -0.013 RESID 28 (T): CA 65.820 65.820 64.943 0.877 RESID 28 (T): CB 68.291 68.291 68.167 0.124 RESID 28 (T): H 8.065 8.065 8.513 -0.448 RESID 29 (K): N 118.922 118.922 119.836 -0.914 RESID 29 (K): HA 4.256 4.256 4.306 -0.050 RESID 29 (K): C 177.201 177.201 177.499 -0.298 RESID 29 (K): CA 56.888 56.888 56.554 0.334 RESID 29 (K): CB 33.740 33.740 32.473 1.267 RESID 29 (K): H 7.446 7.446 8.017 -0.571 RESID 30 (G): N 107.601 107.601 106.915 0.686 RESID 30 (G): C 172.004 172.004 173.267 -1.263 RESID 30 (G): CA 46.404 46.404 45.061 1.343 RESID 30 (G): H 8.115 8.115 7.773 0.342 RESID 31 (F): N 112.488 112.488 119.054 -6.566 RESID 31 (F): HA 5.007 5.007 4.776 0.231 RESID 31 (F): CA 55.278 55.278 57.199 -1.921 RESID 31 (F): CB 42.388 42.388 41.106 1.282 RESID 31 (F): H 6.594 6.594 7.640 -1.046 RESID 32 (G): N 105.986 105.986 109.270 -3.284 RESID 32 (G): C 170.292 170.292 171.599 -1.307 RESID 32 (G): CA 45.369 45.369 42.912 2.457 RESID 32 (G): H 8.144 8.144 7.991 0.153 RESID 33 (F): N 115.319 115.319 116.067 -0.748 RESID 33 (F): HA 5.463 5.463 5.177 0.286 RESID 33 (F): C 175.037 175.037 175.099 -0.062 RESID 33 (F): CA 56.295 56.295 57.386 -1.091 RESID 33 (F): CB 44.792 44.792 43.911 0.881 RESID 33 (F): H 7.971 7.971 7.685 0.286 RESID 34 (I): N 122.140 122.140 121.785 0.355 RESID 34 (I): HA 4.317 4.317 4.645 -0.328 RESID 34 (I): C 174.526 174.526 175.014 -0.488 RESID 34 (I): CA 59.797 59.797 59.982 -0.185 RESID 34 (I): CB 42.583 42.583 40.270 2.313 RESID 34 (I): H 9.511 9.511 8.597 0.914 RESID 35 (T): N 126.580 126.580 122.507 4.073 RESID 35 (T): HA 5.143 5.143 4.945 0.198 RESID 35 (T): CA 59.330 59.330 57.782 1.548 RESID 35 (T): CB 70.258 70.258 69.224 1.034 RESID 35 (T): H 9.416 9.416 8.840 0.576 RESID 36 (P): HA 4.599 4.599 4.628 -0.029 RESID 36 (P): C 177.390 177.390 177.302 0.088 RESID 36 (P): CA 63.220 63.220 63.308 -0.088 RESID 36 (P): CB 32.470 32.470 31.826 0.644 RESID 37 (G): N 112.033 112.033 111.520 0.513 RESID 37 (G): C 169.261 169.261 174.915 -5.654 RESID 37 (G): CA 46.457 46.457 44.673 1.784 RESID 37 (G): H 9.349 9.349 8.566 0.783 RESID 38 (G): N 109.050 109.050 108.759 0.291 RESID 38 (G): C 175.177 175.177 174.809 0.368 RESID 38 (G): H 8.756 8.756 7.834 0.922 RESID 39 (G): N 107.730 107.730 105.956 1.774 RESID 39 (G): C 173.870 173.870 173.642 0.228 RESID 39 (G): CA 44.258 44.258 45.556 -1.298 RESID 39 (G): H 7.725 7.725 7.921 -0.196 RESID 40 (G): N 107.183 107.183 110.036 -2.853 RESID 40 (G): C 173.067 173.067 173.116 -0.049 RESID 40 (G): CA 43.760 43.760 45.706 -1.946 RESID 40 (G): H 8.096 8.096 8.104 -0.008 RESID 41 (E): N 119.455 119.455 122.170 -2.715 RESID 41 (E): HA 4.178 4.178 4.443 -0.265 RESID 41 (E): C 175.900 175.900 175.457 0.443 RESID 41 (E): CA 56.377 56.377 55.826 0.551 RESID 41 (E): CB 30.600 30.600 30.355 0.245 RESID 41 (E): H 8.199 8.199 8.537 -0.338 RESID 42 (D): N 119.784 119.784 123.314 -3.530 RESID 42 (D): HA 4.857 4.857 5.046 -0.189 RESID 42 (D): C 176.474 176.474 176.114 0.360 RESID 42 (D): CA 55.441 55.441 53.644 1.798 RESID 42 (D): CB 41.488 41.488 41.835 -0.347 RESID 42 (D): H 8.277 8.277 8.315 -0.038 RESID 43 (L): N 122.515 122.515 117.340 5.175 RESID 43 (L): HA 4.687 4.687 5.082 -0.395 RESID 43 (L): C 175.759 175.759 176.378 -0.619 RESID 43 (L): CA 53.304 53.304 54.131 -0.827 RESID 43 (L): CB 45.449 45.449 44.026 1.423 RESID 43 (L): H 9.423 9.423 8.287 1.136 RESID 44 (F): N 125.962 125.962 119.333 6.629 RESID 44 (F): HA 3.922 3.922 4.893 -0.971 RESID 44 (F): C 172.844 172.844 176.349 -3.505 RESID 44 (F): CA 57.880 57.880 57.990 -0.110 RESID 44 (F): CB 40.350 40.350 39.913 0.437 RESID 44 (F): H 8.465 8.465 8.658 -0.193 RESID 45 (V): N 123.552 123.552 123.027 0.525 RESID 45 (V): HA 4.657 4.657 4.566 0.091 RESID 45 (V): C 177.433 177.433 173.440 3.993 RESID 45 (V): CA 58.460 58.460 60.593 -2.133 RESID 45 (V): CB 34.884 34.884 34.945 -0.061 RESID 45 (V): H 7.715 7.715 8.128 -0.413 RESID 46 (H): N 127.300 127.300 123.589 3.711 RESID 46 (H): HA 4.825 4.825 4.730 0.095 RESID 46 (H): C 176.469 176.469 174.248 2.221 RESID 46 (H): CA 55.929 55.929 52.555 3.374 RESID 46 (H): CB 34.399 34.399 31.193 3.206 RESID 46 (H): H 9.104 9.104 8.142 0.962 RESID 47 (Q): N 125.105 125.105 123.043 2.062 RESID 47 (Q): H 8.352 8.352 8.522 -0.170 RESID 48 (T): HA 4.310 4.310 4.425 -0.115 RESID 48 (T): C 175.568 175.568 174.795 0.773 RESID 48 (T): CA 64.770 64.770 62.887 1.883 RESID 48 (T): CB 70.054 70.054 69.550 0.504 RESID 49 (N): N 118.142 118.142 118.586 -0.444 RESID 49 (N): HA 5.160 5.160 4.892 0.268 RESID 49 (N): C 172.914 172.914 173.846 -0.932 RESID 49 (N): CA 54.351 54.351 53.114 1.237 RESID 49 (N): CB 40.527 40.527 39.672 0.855 RESID 49 (N): H 8.452 8.452 8.236 0.216 RESID 50 (I): N 119.226 119.226 121.176 -1.950 RESID 50 (I): HA 4.112 4.112 4.183 -0.071 RESID 50 (I): CA 61.606 61.606 60.805 0.801 RESID 50 (I): CB 38.362 38.362 36.530 1.832 RESID 50 (I): H 7.354 7.354 7.882 -0.528 RESID 51 (N): N 128.460 128.460 123.416 5.044 RESID 51 (N): C 174.614 174.614 174.094 0.520 RESID 51 (N): H 9.266 9.266 7.972 1.294 RESID 52 (S): N 117.246 117.246 116.003 1.243 RESID 52 (S): HA 4.413 4.413 4.822 -0.408 RESID 52 (S): C 174.139 174.139 175.040 -0.901 RESID 52 (S): CA 58.378 58.378 56.771 1.607 RESID 52 (S): CB 64.371 64.371 64.380 -0.009 RESID 52 (S): H 7.973 7.973 8.437 -0.464 RESID 53 (E): N 123.628 123.628 122.455 1.173 RESID 53 (E): HA 4.298 4.298 4.286 0.012 RESID 53 (E): C 176.960 176.960 176.280 0.680 RESID 53 (E): CA 57.270 57.270 56.706 0.564 RESID 53 (E): CB 29.861 29.861 29.755 0.106 RESID 53 (E): H 8.641 8.641 8.696 -0.055 RESID 54 (G): N 110.282 110.282 108.992 1.290 RESID 54 (G): CA 44.600 44.600 44.594 0.006 RESID 54 (G): H 8.225 8.225 8.131 0.094 RESID 55 (F): HA 4.820 4.820 4.717 0.103 RESID 55 (F): C 175.836 175.836 174.493 1.343 RESID 55 (F): CA 52.690 52.690 56.938 -4.248 RESID 55 (F): CB 38.095 38.095 41.095 -3.000 RESID 56 (R): N 120.907 120.907 121.581 -0.674 RESID 56 (R): HA 4.264 4.264 4.716 -0.452 RESID 56 (R): C 175.618 175.618 175.726 -0.108 RESID 56 (R): CA 55.510 55.510 55.447 0.062 RESID 56 (R): CB 32.020 32.020 30.703 1.317 RESID 56 (R): H 8.153 8.153 8.593 -0.440 RESID 57 (S): N 123.117 123.117 120.370 2.747 RESID 57 (S): H 7.834 7.834 8.586 -0.752 RESID 58 (L): HA 4.280 4.280 4.551 -0.271 RESID 58 (L): C 174.842 174.842 176.113 -1.271 RESID 58 (L): CA 53.760 53.760 54.581 -0.821 RESID 58 (L): CB 42.580 42.580 44.144 -1.564 RESID 59 (R): N 119.557 119.557 121.167 -1.610 RESID 59 (R): HA 4.585 4.585 4.756 -0.171 RESID 59 (R): C 175.256 175.256 175.412 -0.156 RESID 59 (R): CA 54.112 54.112 54.784 -0.672 RESID 59 (R): CB 32.970 32.970 32.853 0.117 RESID 59 (R): H 8.529 8.529 8.676 -0.147 RESID 60 (E): N 121.597 121.597 121.696 -0.099 RESID 60 (E): HA 3.581 3.581 4.271 -0.690 RESID 60 (E): C 177.281 177.281 176.440 0.841 RESID 60 (E): CA 58.301 58.301 57.570 0.731 RESID 60 (E): CB 29.261 29.261 29.484 -0.223 RESID 60 (E): H 8.691 8.691 8.739 -0.048 RESID 61 (G): N 113.554 113.554 111.486 2.068 RESID 61 (G): C 174.068 174.068 174.502 -0.434 RESID 61 (G): CA 45.243 45.243 44.779 0.464 RESID 61 (G): H 9.151 9.151 8.763 0.388 RESID 62 (E): N 121.639 121.639 122.440 -0.801 RESID 62 (E): HA 4.204 4.204 4.265 -0.061 RESID 62 (E): C 175.439 175.439 176.068 -0.629 RESID 62 (E): CA 57.342 57.342 56.331 1.011 RESID 62 (E): CB 30.925 30.925 30.511 0.414 RESID 62 (E): H 7.889 7.889 7.655 0.234 RESID 63 (V): N 125.003 125.003 126.161 -1.158 RESID 63 (V): HA 4.748 4.748 4.597 0.151 RESID 63 (V): C 176.639 176.639 176.160 0.479 RESID 63 (V): CA 62.631 62.631 61.506 1.125 RESID 63 (V): CB 32.357 32.357 32.794 -0.437 RESID 63 (V): H 8.477 8.477 8.312 0.165 RESID 64 (V): N 120.113 120.113 123.575 -3.462 RESID 64 (V): HA 5.004 5.004 4.646 0.358 RESID 64 (V): C 173.790 173.790 173.947 -0.157 RESID 64 (V): CA 58.609 58.609 59.701 -1.092 RESID 64 (V): CB 36.360 36.360 35.309 1.051 RESID 64 (V): H 8.686 8.686 8.870 -0.184 RESID 65 (E): N 120.433 120.433 120.504 -0.071 RESID 65 (E): HA 5.447 5.447 5.287 0.160 RESID 65 (E): C 175.584 175.584 175.330 0.254 RESID 65 (E): CA 54.390 54.390 54.430 -0.040 RESID 65 (E): CB 34.003 34.003 33.366 0.637 RESID 65 (E): H 9.003 9.003 8.404 0.599 RESID 66 (F): N 116.104 116.104 120.061 -3.957 RESID 66 (F): HA 5.061 5.061 5.087 -0.026 RESID 66 (F): C 173.001 173.001 172.805 0.196 RESID 66 (F): CA 56.857 56.857 56.867 -0.010 RESID 66 (F): CB 41.432 41.432 41.609 -0.177 RESID 66 (F): H 8.172 8.172 7.732 0.440 RESID 67 (E): N 117.574 117.574 118.421 -0.847 RESID 67 (E): HA 4.872 4.872 4.882 -0.010 RESID 67 (E): C 175.327 175.327 175.324 0.003 RESID 67 (E): CA 54.641 54.641 54.181 0.459 RESID 67 (E): CB 33.020 33.020 32.899 0.121 RESID 67 (E): H 8.668 8.668 8.673 -0.005 RESID 68 (V): N 120.881 120.881 123.169 -2.288 RESID 68 (V): HA 5.012 5.012 4.051 0.961 RESID 68 (V): C 176.140 176.140 174.887 1.253 RESID 68 (V): CA 62.338 62.338 62.247 0.091 RESID 68 (V): CB 34.006 34.006 32.707 1.299 RESID 68 (V): H 8.748 8.748 8.787 -0.039 RESID 69 (E): N 128.110 128.110 129.066 -0.956 RESID 69 (E): HA 4.705 4.705 4.727 -0.022 RESID 69 (E): C 174.573 174.573 174.710 -0.137 RESID 69 (E): CA 54.953 54.953 54.695 0.258 RESID 69 (E): CB 34.290 34.290 33.467 0.823 RESID 69 (E): H 9.070 9.070 8.434 0.636 RESID 70 (A): N 127.944 127.944 128.161 -0.217 RESID 70 (A): HA 5.004 5.004 4.973 0.031 RESID 70 (A): C 178.073 178.073 177.111 0.962 RESID 70 (A): CA 50.959 50.959 51.113 -0.154 RESID 70 (A): CB 19.489 19.489 20.204 -0.715 RESID 70 (A): H 8.671 8.671 8.596 0.075 RESID 71 (G): N 110.340 110.340 111.293 -0.953 RESID 71 (G): CA 44.016 44.016 43.317 0.699 RESID 71 (G): H 8.445 8.445 8.305 0.140 RESID 72 (P): HA 4.417 4.417 4.397 0.020 RESID 72 (P): C 176.835 176.835 176.674 0.161 RESID 72 (P): CA 64.160 64.160 64.567 -0.406 RESID 72 (P): CB 31.880 31.880 31.683 0.197 RESID 73 (D): N 116.498 116.498 117.162 -0.664 RESID 73 (D): HA 4.515 4.515 4.622 -0.107 RESID 73 (D): C 176.775 176.775 177.617 -0.842 RESID 73 (D): CA 53.547 53.547 54.093 -0.546 RESID 73 (D): CB 40.234 40.234 40.525 -0.291 RESID 73 (D): H 8.248 8.248 8.467 -0.219 RESID 74 (G): N 107.369 107.369 107.526 -0.157 RESID 74 (G): C 174.331 174.331 173.741 0.590 RESID 74 (G): CA 45.578 45.578 44.764 0.814 RESID 74 (G): H 8.153 8.153 7.523 0.630 RESID 75 (R): N 120.942 120.942 120.977 -0.035 RESID 75 (R): HA 4.542 4.542 4.543 -0.001 RESID 75 (R): C 176.652 176.652 175.325 1.327 RESID 75 (R): CA 55.658 55.658 56.001 -0.343 RESID 75 (R): CB 30.909 30.909 31.334 -0.425 RESID 75 (R): H 7.670 7.670 8.259 -0.589 RESID 76 (S): N 120.181 120.181 117.789 2.392 RESID 76 (S): HA 5.035 5.035 5.598 -0.563 RESID 76 (S): C 172.816 172.816 174.060 -1.244 RESID 76 (S): CA 59.080 59.080 57.010 2.070 RESID 76 (S): CB 64.850 64.850 65.353 -0.503 RESID 76 (S): H 8.808 8.808 8.490 0.318 RESID 77 (K): N 121.202 121.202 121.254 -0.052 RESID 77 (K): HA 5.174 5.174 4.785 0.389 RESID 77 (K): C 173.706 173.706 174.357 -0.651 RESID 77 (K): CA 54.599 54.599 55.011 -0.412 RESID 77 (K): CB 36.035 36.035 35.674 0.361 RESID 77 (K): H 8.982 8.982 8.737 0.245 RESID 78 (A): N 124.064 124.064 126.386 -2.322 RESID 78 (A): HA 5.004 5.004 4.640 0.364 RESID 78 (A): C 175.979 175.979 176.383 -0.404 RESID 78 (A): CA 50.445 50.445 51.596 -1.151 RESID 78 (A): CB 20.136 20.136 19.405 0.731 RESID 78 (A): H 8.706 8.706 8.625 0.081 RESID 79 (V): N 113.264 113.264 117.762 -4.498 RESID 79 (V): HA 4.843 4.843 4.358 0.485 RESID 79 (V): C 174.744 174.744 174.504 0.240 RESID 79 (V): CA 59.073 59.073 60.081 -1.008 RESID 79 (V): CB 35.596 35.596 35.533 0.063 RESID 79 (V): H 9.165 9.165 7.662 1.503 RESID 80 (N): N 120.084 120.084 114.701 5.383 RESID 80 (N): HA 4.356 4.356 4.333 0.023 RESID 80 (N): C 175.391 175.391 173.857 1.534 RESID 80 (N): CA 53.734 53.734 53.622 0.112 RESID 80 (N): CB 37.121 37.121 36.633 0.488 RESID 80 (N): H 8.923 8.923 8.532 0.391 RESID 81 (V): N 119.178 119.178 119.713 -0.535 RESID 81 (V): HA 4.747 4.747 4.512 0.235 RESID 81 (V): C 176.340 176.340 176.764 -0.424 RESID 81 (V): CA 63.160 63.160 61.450 1.710 RESID 81 (V): CB 32.130 32.130 31.857 0.273 RESID 81 (V): H 8.282 8.282 7.587 0.695 N HA C CA CB H RESID 13 (G): -0.366 ----- 0.161 0.593 ----- -0.047 RESID 14 (E): -0.810 -0.185 0.255 1.206 2.160 -0.207 RESID 15 (Q): 2.101 -0.019 -0.373 -0.069 -0.220 0.758 RESID 16 (L): 1.979 -0.126 0.853 1.251 -1.433 -0.084 RESID 17 (R): -1.658 0.382 0.167 -1.315 -0.064 -0.256 RESID 18 (Q): -2.416 -0.123 -0.495 0.658 0.262 0.816 RESID 19 (Q): -4.309 0.070 1.514 -0.126 1.426 -0.185 RESID 20 (G): 0.313 ----- -1.285 1.515 ----- 0.971 RESID 21 (T): -1.888 0.323 -1.185 -0.041 0.330 0.010 RESID 22 (V): 4.533 -0.363 -2.393 1.126 0.136 0.665 RESID 23 (K): 14.526 0.237 -0.235 -0.343 2.215 0.687 RESID 24 (W): -6.310 -0.191 -1.310 0.568 2.026 -0.248 RESID 25 (F): 1.161 -0.514 -2.116 2.215 0.056 0.976 RESID 26 (N): 2.978 -0.140 ----- -0.866 -0.467 0.002 RESID 27 (A): 1.696 0.017 0.316 -0.860 -0.482 0.358 RESID 28 (T): 0.192 0.051 -0.013 0.877 0.124 -0.448 RESID 29 (K): -0.914 -0.050 -0.298 0.334 1.267 -0.571 RESID 30 (G): 0.686 ----- -1.263 1.343 ----- 0.342 RESID 31 (F): -6.566 0.231 ----- -1.921 1.282 -1.046 RESID 32 (G): -3.284 ----- -1.307 2.457 ----- 0.153 RESID 33 (F): -0.748 0.286 -0.062 -1.091 0.881 0.286 RESID 34 (I): 0.355 -0.328 -0.488 -0.185 2.313 0.914 RESID 35 (T): 4.073 0.198 ----- 1.548 1.034 0.576 RESID 36 (P): ----- -0.029 0.088 -0.088 0.644 ----- RESID 37 (G): 0.513 ----- -5.654 1.784 ----- 0.783 RESID 38 (G): 0.291 ----- 0.368 ----- ----- 0.922 RESID 39 (G): 1.774 ----- 0.228 -1.298 ----- -0.196 RESID 40 (G): -2.853 ----- -0.049 -1.946 ----- -0.008 RESID 41 (E): -2.715 -0.265 0.443 0.551 0.245 -0.338 RESID 42 (D): -3.530 -0.189 0.360 1.798 -0.347 -0.038 RESID 43 (L): 5.175 -0.395 -0.619 -0.827 1.423 1.136 RESID 44 (F): 6.629 -0.971 -3.505 -0.110 0.437 -0.193 RESID 45 (V): 0.525 0.091 3.993 -2.133 -0.061 -0.413 RESID 46 (H): 3.711 0.095 2.221 3.374 3.206 0.962 RESID 47 (Q): 2.062 ----- ----- ----- ----- -0.170 RESID 48 (T): ----- -0.115 0.773 1.883 0.504 ----- RESID 49 (N): -0.444 0.268 -0.932 1.237 0.855 0.216 RESID 50 (I): -1.950 -0.071 ----- 0.801 1.832 -0.528 RESID 51 (N): 5.044 ----- 0.520 ----- ----- 1.294 RESID 52 (S): 1.243 -0.408 -0.901 1.607 -0.009 -0.464 RESID 53 (E): 1.173 0.012 0.680 0.564 0.106 -0.055 RESID 54 (G): 1.290 ----- ----- 0.006 ----- 0.094 RESID 55 (F): ----- 0.103 1.343 -4.248 -3.000 ----- RESID 56 (R): -0.674 -0.452 -0.108 0.062 1.317 -0.440 RESID 57 (S): 2.747 ----- ----- ----- ----- -0.752 RESID 58 (L): ----- -0.271 -1.271 -0.821 -1.564 ----- RESID 59 (R): -1.610 -0.171 -0.156 -0.672 0.117 -0.147 RESID 60 (E): -0.099 -0.690 0.841 0.731 -0.223 -0.048 RESID 61 (G): 2.068 ----- -0.434 0.464 ----- 0.388 RESID 62 (E): -0.801 -0.061 -0.629 1.011 0.414 0.234 RESID 63 (V): -1.158 0.151 0.479 1.125 -0.437 0.165 RESID 64 (V): -3.462 0.358 -0.157 -1.092 1.051 -0.184 RESID 65 (E): -0.071 0.160 0.254 -0.040 0.637 0.599 RESID 66 (F): -3.957 -0.026 0.196 -0.010 -0.177 0.440 RESID 67 (E): -0.847 -0.010 0.003 0.459 0.121 -0.005 RESID 68 (V): -2.288 0.961 1.253 0.091 1.299 -0.039 RESID 69 (E): -0.956 -0.022 -0.137 0.258 0.823 0.636 RESID 70 (A): -0.217 0.031 0.962 -0.154 -0.715 0.075 RESID 71 (G): -0.953 ----- ----- 0.699 ----- 0.140 RESID 72 (P): ----- 0.020 0.161 -0.406 0.197 ----- RESID 73 (D): -0.664 -0.107 -0.842 -0.546 -0.291 -0.219 RESID 74 (G): -0.157 ----- 0.590 0.814 ----- 0.630 RESID 75 (R): -0.035 -0.001 1.327 -0.343 -0.425 -0.589 RESID 76 (S): 2.392 -0.563 -1.244 2.070 -0.503 0.318 RESID 77 (K): -0.052 0.389 -0.651 -0.412 0.361 0.245 RESID 78 (A): -2.322 0.364 -0.404 -1.151 0.731 0.081 RESID 79 (V): -4.498 0.485 0.240 -1.008 0.063 1.503 RESID 80 (N): 5.383 0.023 1.534 0.112 0.488 0.391 RESID 81 (V): -0.535 0.235 -0.424 1.710 0.273 0.695 DATA CS_STAT_INFO N RMS: 3.198 ppm Count: 65 Average Difference: -0.161 +/- 3.219 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 76 Average Difference: -0.010 +/- 0.359 ppm DATA CS_STAT_INFO C RMS: 1.316 ppm Count: 62 Average Difference: 0.127 +/- 1.321 ppm DATA CS_STAT_INFO CA RMS: 1.259 ppm Count: 66 Average Difference: -0.227 +/- 1.248 ppm DATA CS_STAT_INFO CB RMS: 1.118 ppm Count: 55 Average Difference: -0.374 +/- 1.063 ppm DATA CS_STAT_INFO HN RMS: 0.550 ppm Count: 65 Average Difference: -0.182 +/- 0.523 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 12 (S): N 116.112 116.112 113.483 2.629 RESID 12 (S): C 175.271 175.271 174.690 0.581 RESID 12 (S): CA 58.570 58.570 58.290 0.280 RESID 12 (S): CB 63.984 63.984 65.409 -1.425 RESID 12 (S): H 8.422 8.422 10.611 -2.189 RESID 13 (G): N 111.178 111.178 109.457 1.721 RESID 13 (G): C 174.238 174.238 174.242 -0.004 RESID 13 (G): CA 45.520 45.520 44.921 0.599 RESID 13 (G): H 8.537 8.537 8.493 0.044 RESID 14 (E): N 120.547 120.547 122.601 -2.054 RESID 14 (E): HA 4.267 4.267 4.447 -0.180 RESID 14 (E): C 176.455 176.455 175.324 1.131 RESID 14 (E): CA 56.753 56.753 55.657 1.096 RESID 14 (E): CB 30.464 30.464 28.302 2.162 RESID 14 (E): H 8.285 8.285 8.633 -0.348 RESID 15 (Q): N 121.185 121.185 121.980 -0.795 RESID 15 (Q): HA 4.349 4.349 4.494 -0.145 RESID 15 (Q): C 175.494 175.494 175.295 0.199 RESID 15 (Q): CA 55.670 55.670 55.191 0.479 RESID 15 (Q): CB 29.410 29.410 28.933 0.477 RESID 15 (Q): H 8.444 8.444 7.945 0.499 RESID 16 (L): N 123.934 123.934 129.169 -5.235 RESID 16 (L): HA 4.341 4.341 4.532 -0.191 RESID 16 (L): C 176.942 176.942 175.358 1.584 RESID 16 (L): CA 55.504 55.504 54.130 1.374 RESID 16 (L): CB 42.519 42.519 40.805 1.714 RESID 16 (L): H 8.289 8.289 8.691 -0.402 RESID 17 (R): N 122.044 122.044 120.880 1.164 RESID 17 (R): HA 4.464 4.464 4.590 -0.126 RESID 17 (R): C 175.829 175.829 175.600 0.229 RESID 17 (R): CA 55.672 55.672 54.658 1.014 RESID 17 (R): CB 29.830 29.830 30.563 -0.733 RESID 17 (R): H 8.216 8.216 8.086 0.130 RESID 18 (Q): N 122.488 122.488 123.862 -1.374 RESID 18 (Q): HA 4.334 4.334 4.476 -0.142 RESID 18 (Q): C 172.958 172.958 173.593 -0.635 RESID 18 (Q): CA 54.900 54.900 54.029 0.871 RESID 18 (Q): CB 32.620 32.620 32.120 0.500 RESID 18 (Q): H 8.573 8.573 7.879 0.694 RESID 19 (Q): N 116.301 116.301 119.155 -2.854 RESID 19 (Q): HA 5.378 5.378 5.367 0.011 RESID 19 (Q): C 176.902 176.902 174.258 2.644 RESID 19 (Q): CA 54.215 54.215 53.424 0.791 RESID 19 (Q): CB 34.638 34.638 33.117 1.522 RESID 19 (Q): H 8.146 8.146 8.261 -0.115 RESID 20 (G): N 109.745 109.745 109.398 0.347 RESID 20 (G): C 170.989 170.989 172.688 -1.699 RESID 20 (G): CA 45.935 45.935 44.490 1.445 RESID 20 (G): H 8.998 8.998 7.952 1.046 RESID 21 (T): N 112.645 112.645 114.349 -1.704 RESID 21 (T): HA 5.361 5.361 5.109 0.252 RESID 21 (T): C 174.553 174.553 175.416 -0.863 RESID 21 (T): CA 60.025 60.025 60.378 -0.353 RESID 21 (T): CB 71.720 71.720 71.100 0.620 RESID 21 (T): H 8.312 8.312 8.302 0.010 RESID 22 (V): N 125.915 125.915 120.542 5.373 RESID 22 (V): HA 3.649 3.649 3.995 -0.346 RESID 22 (V): C 175.553 175.553 178.001 -2.448 RESID 22 (V): CA 64.618 64.618 64.744 -0.126 RESID 22 (V): CB 31.621 31.621 31.703 -0.082 RESID 22 (V): H 9.092 9.092 8.390 0.702 RESID 23 (K): N 135.790 135.790 119.106 16.684 RESID 23 (K): HA 4.301 4.301 4.011 0.290 RESID 23 (K): C 176.301 176.301 176.527 -0.226 RESID 23 (K): CA 58.610 58.610 58.646 -0.036 RESID 23 (K): CB 34.300 34.300 31.250 3.050 RESID 23 (K): H 9.276 9.276 8.482 0.794 RESID 24 (W): N 111.651 111.651 119.239 -7.588 RESID 24 (W): HA 4.623 4.623 4.859 -0.236 RESID 24 (W): C 173.628 173.628 174.613 -0.985 RESID 24 (W): CA 56.300 56.300 55.889 0.411 RESID 24 (W): CB 31.260 31.260 29.948 1.312 RESID 24 (W): H 7.455 7.455 7.646 -0.191 RESID 25 (F): N 121.305 121.305 120.238 1.067 RESID 25 (F): HA 4.285 4.285 4.832 -0.547 RESID 25 (F): C 172.354 172.354 174.188 -1.834 RESID 25 (F): CA 59.372 59.372 57.046 2.326 RESID 25 (F): CB 42.569 42.569 42.411 0.158 RESID 25 (F): H 9.074 9.074 8.232 0.842 RESID 26 (N): N 126.976 126.976 124.163 2.813 RESID 26 (N): HA 4.812 4.812 5.026 -0.214 RESID 26 (N): CA 51.412 51.412 52.235 -0.823 RESID 26 (N): CB 39.086 39.086 38.283 0.803 RESID 26 (N): H 8.159 8.159 7.931 0.228 RESID 27 (A): N 128.245 128.245 125.902 2.343 RESID 27 (A): HA 4.121 4.121 4.133 -0.012 RESID 27 (A): C 179.031 179.031 178.814 0.217 RESID 27 (A): CA 54.425 54.425 55.279 -0.854 RESID 27 (A): CB 18.374 18.374 18.750 -0.376 RESID 27 (A): H 9.036 9.036 8.686 0.350 RESID 28 (T): N 113.994 113.994 113.788 0.206 RESID 28 (T): HA 4.068 4.068 4.014 0.054 RESID 28 (T): C 176.084 176.084 175.977 0.107 RESID 28 (T): CA 65.820 65.820 65.053 0.767 RESID 28 (T): CB 68.291 68.291 68.086 0.205 RESID 28 (T): H 8.065 8.065 8.395 -0.330 RESID 29 (K): N 118.922 118.922 119.858 -0.936 RESID 29 (K): HA 4.256 4.256 4.353 -0.097 RESID 29 (K): C 177.201 177.201 177.216 -0.015 RESID 29 (K): CA 56.888 56.888 56.472 0.416 RESID 29 (K): CB 33.740 33.740 32.805 0.935 RESID 29 (K): H 7.446 7.446 8.067 -0.621 RESID 30 (G): N 107.601 107.601 106.981 0.620 RESID 30 (G): C 172.004 172.004 173.020 -1.016 RESID 30 (G): CA 46.404 46.404 44.993 1.411 RESID 30 (G): H 8.115 8.115 7.834 0.281 RESID 31 (F): N 112.488 112.488 118.586 -6.098 RESID 31 (F): HA 5.007 5.007 4.672 0.335 RESID 31 (F): CA 55.278 55.278 57.058 -1.780 RESID 31 (F): CB 42.388 42.388 41.517 0.871 RESID 31 (F): H 6.594 6.594 7.524 -0.930 RESID 32 (G): N 105.986 105.986 108.603 -2.617 RESID 32 (G): C 170.292 170.292 171.590 -1.298 RESID 32 (G): CA 45.369 45.369 43.166 2.203 RESID 32 (G): H 8.144 8.144 7.941 0.203 RESID 33 (F): N 115.319 115.319 116.072 -0.753 RESID 33 (F): HA 5.463 5.463 5.375 0.088 RESID 33 (F): C 175.037 175.037 175.040 -0.003 RESID 33 (F): CA 56.295 56.295 57.347 -1.052 RESID 33 (F): CB 44.792 44.792 44.236 0.556 RESID 33 (F): H 7.971 7.971 7.824 0.147 RESID 34 (I): N 122.140 122.140 119.881 2.259 RESID 34 (I): HA 4.317 4.317 4.706 -0.389 RESID 34 (I): C 174.526 174.526 174.993 -0.467 RESID 34 (I): CA 59.797 59.797 60.036 -0.239 RESID 34 (I): CB 42.583 42.583 41.398 1.185 RESID 34 (I): H 9.511 9.511 8.665 0.846 RESID 35 (T): N 126.580 126.580 121.856 4.724 RESID 35 (T): HA 5.143 5.143 5.001 0.142 RESID 35 (T): CA 59.330 59.330 57.622 1.708 RESID 35 (T): CB 70.258 70.258 69.456 0.802 RESID 35 (T): H 9.416 9.416 8.842 0.574 RESID 36 (P): HA 4.599 4.599 4.612 -0.013 RESID 36 (P): C 177.390 177.390 177.882 -0.492 RESID 36 (P): CA 63.220 63.220 63.283 -0.063 RESID 36 (P): CB 32.470 32.470 32.199 0.271 RESID 37 (G): N 112.033 112.033 110.780 1.253 RESID 37 (G): C 169.261 169.261 174.751 -5.490 RESID 37 (G): CA 46.457 46.457 44.925 1.532 RESID 37 (G): H 9.349 9.349 8.695 0.654 RESID 38 (G): N 109.050 109.050 108.446 0.604 RESID 38 (G): C 175.177 175.177 174.598 0.579 RESID 38 (G): H 8.756 8.756 7.859 0.897 RESID 39 (G): N 107.730 107.730 107.304 0.426 RESID 39 (G): C 173.870 173.870 173.663 0.207 RESID 39 (G): CA 44.258 44.258 45.215 -0.957 RESID 39 (G): H 7.725 7.725 7.707 0.018 RESID 40 (G): N 107.183 107.183 112.864 -5.681 RESID 40 (G): C 173.067 173.067 173.626 -0.559 RESID 40 (G): CA 43.760 43.760 45.863 -2.103 RESID 40 (G): H 8.096 8.096 8.548 -0.452 RESID 41 (E): N 119.455 119.455 122.855 -3.400 RESID 41 (E): HA 4.178 4.178 4.574 -0.396 RESID 41 (E): C 175.900 175.900 174.904 0.996 RESID 41 (E): CA 56.377 56.377 55.553 0.824 RESID 41 (E): CB 30.600 30.600 31.734 -1.134 RESID 41 (E): H 8.199 8.199 8.596 -0.397 RESID 42 (D): N 119.784 119.784 123.251 -3.467 RESID 42 (D): HA 4.857 4.857 5.386 -0.528 RESID 42 (D): C 176.474 176.474 176.158 0.316 RESID 42 (D): CA 55.441 55.441 53.795 1.646 RESID 42 (D): CB 41.488 41.488 42.109 -0.621 RESID 42 (D): H 8.277 8.277 8.385 -0.108 RESID 43 (L): N 122.515 122.515 121.091 1.424 RESID 43 (L): HA 4.687 4.687 5.012 -0.325 RESID 43 (L): C 175.759 175.759 176.195 -0.436 RESID 43 (L): CA 53.304 53.304 53.524 -0.220 RESID 43 (L): CB 45.449 45.449 44.188 1.261 RESID 43 (L): H 9.423 9.423 8.125 1.298 RESID 44 (F): N 125.962 125.962 119.324 6.638 RESID 44 (F): HA 3.922 3.922 5.018 -1.096 RESID 44 (F): C 172.844 172.844 174.602 -1.758 RESID 44 (F): CA 57.880 57.880 56.100 1.780 RESID 44 (F): CB 40.350 40.350 39.818 0.532 RESID 44 (F): H 8.465 8.465 8.220 0.245 RESID 45 (V): N 123.552 123.552 124.599 -1.047 RESID 45 (V): HA 4.657 4.657 4.188 0.469 RESID 45 (V): C 177.433 177.433 173.399 4.034 RESID 45 (V): CA 58.460 58.460 59.676 -1.216 RESID 45 (V): CB 34.884 34.884 36.100 -1.216 RESID 45 (V): H 7.715 7.715 8.123 -0.408 RESID 46 (H): N 127.300 127.300 123.453 3.847 RESID 46 (H): HA 4.825 4.825 4.930 -0.105 RESID 46 (H): C 176.469 176.469 174.236 2.233 RESID 46 (H): CA 55.929 55.929 53.208 2.721 RESID 46 (H): CB 34.399 34.399 31.592 2.807 RESID 46 (H): H 9.104 9.104 7.873 1.231 RESID 47 (Q): N 125.105 125.105 122.224 2.881 RESID 47 (Q): H 8.352 8.352 8.895 -0.543 RESID 48 (T): HA 4.310 4.310 4.452 -0.142 RESID 48 (T): C 175.568 175.568 174.762 0.806 RESID 48 (T): CA 64.770 64.770 63.387 1.383 RESID 48 (T): CB 70.054 70.054 69.779 0.275 RESID 49 (N): N 118.142 118.142 118.507 -0.365 RESID 49 (N): HA 5.160 5.160 4.936 0.224 RESID 49 (N): C 172.914 172.914 173.827 -0.913 RESID 49 (N): CA 54.351 54.351 52.964 1.387 RESID 49 (N): CB 40.527 40.527 40.023 0.504 RESID 49 (N): H 8.452 8.452 8.546 -0.094 RESID 50 (I): N 119.226 119.226 121.497 -2.271 RESID 50 (I): HA 4.112 4.112 4.142 -0.030 RESID 50 (I): CA 61.606 61.606 60.615 0.991 RESID 50 (I): CB 38.362 38.362 36.400 1.962 RESID 50 (I): H 7.354 7.354 7.943 -0.589 RESID 51 (N): N 128.460 128.460 124.325 4.135 RESID 51 (N): C 174.614 174.614 174.055 0.559 RESID 51 (N): H 9.266 9.266 8.058 1.208 RESID 52 (S): N 117.246 117.246 119.597 -2.351 RESID 52 (S): HA 4.413 4.413 4.617 -0.204 RESID 52 (S): C 174.139 174.139 174.473 -0.334 RESID 52 (S): CA 58.378 58.378 56.965 1.413 RESID 52 (S): CB 64.371 64.371 65.321 -0.950 RESID 52 (S): H 7.973 7.973 8.443 -0.470 RESID 53 (E): N 123.628 123.628 120.994 2.634 RESID 53 (E): HA 4.298 4.298 4.192 0.106 RESID 53 (E): C 176.960 176.960 176.665 0.295 RESID 53 (E): CA 57.270 57.270 57.382 -0.112 RESID 53 (E): CB 29.861 29.861 29.927 -0.066 RESID 53 (E): H 8.641 8.641 8.569 0.072 RESID 54 (G): N 110.282 110.282 108.073 2.209 RESID 54 (G): CA 44.600 44.600 44.759 -0.159 RESID 54 (G): H 8.225 8.225 7.867 0.358 RESID 55 (F): HA 4.820 4.820 4.784 0.036 RESID 55 (F): C 175.836 175.836 174.774 1.062 RESID 55 (F): CA 52.690 52.690 56.926 -4.236 RESID 55 (F): CB 38.095 38.095 41.878 -3.783 RESID 56 (R): N 120.907 120.907 122.161 -1.254 RESID 56 (R): HA 4.264 4.264 4.617 -0.353 RESID 56 (R): C 175.618 175.618 175.529 0.089 RESID 56 (R): CA 55.510 55.510 55.428 0.082 RESID 56 (R): CB 32.020 32.020 30.177 1.843 RESID 56 (R): H 8.153 8.153 8.671 -0.518 RESID 57 (S): N 123.117 123.117 120.798 2.319 RESID 57 (S): H 7.834 7.834 8.625 -0.791 RESID 58 (L): HA 4.280 4.280 4.721 -0.441 RESID 58 (L): C 174.842 174.842 176.525 -1.683 RESID 58 (L): CA 53.760 53.760 54.326 -0.566 RESID 58 (L): CB 42.580 42.580 43.666 -1.085 RESID 59 (R): N 119.557 119.557 122.156 -2.599 RESID 59 (R): HA 4.585 4.585 4.566 0.019 RESID 59 (R): C 175.256 175.256 175.952 -0.696 RESID 59 (R): CA 54.112 54.112 54.996 -0.884 RESID 59 (R): CB 32.970 32.970 31.758 1.212 RESID 59 (R): H 8.529 8.529 8.717 -0.188 RESID 60 (E): N 121.597 121.597 120.406 1.191 RESID 60 (E): HA 3.581 3.581 4.051 -0.470 RESID 60 (E): C 177.281 177.281 176.938 0.343 RESID 60 (E): CA 58.301 58.301 57.451 0.850 RESID 60 (E): CB 29.261 29.261 29.906 -0.645 RESID 60 (E): H 8.691 8.691 8.536 0.155 RESID 61 (G): N 113.554 113.554 110.371 3.183 RESID 61 (G): C 174.068 174.068 174.184 -0.116 RESID 61 (G): CA 45.243 45.243 44.799 0.444 RESID 61 (G): H 9.151 9.151 8.654 0.497 RESID 62 (E): N 121.639 121.639 122.078 -0.439 RESID 62 (E): HA 4.204 4.204 4.273 -0.069 RESID 62 (E): C 175.439 175.439 176.263 -0.824 RESID 62 (E): CA 57.342 57.342 56.774 0.568 RESID 62 (E): CB 30.925 30.925 30.579 0.346 RESID 62 (E): H 7.889 7.889 7.609 0.280 RESID 63 (V): N 125.003 125.003 124.996 0.007 RESID 63 (V): HA 4.748 4.748 4.789 -0.041 RESID 63 (V): C 176.639 176.639 175.923 0.716 RESID 63 (V): CA 62.631 62.631 61.582 1.049 RESID 63 (V): CB 32.357 32.357 33.542 -1.185 RESID 63 (V): H 8.477 8.477 8.265 0.212 RESID 64 (V): N 120.113 120.113 121.712 -1.599 RESID 64 (V): HA 5.004 5.004 5.059 -0.055 RESID 64 (V): C 173.790 173.790 174.250 -0.460 RESID 64 (V): CA 58.609 58.609 59.166 -0.557 RESID 64 (V): CB 36.360 36.360 35.738 0.622 RESID 64 (V): H 8.686 8.686 8.946 -0.260 RESID 65 (E): N 120.433 120.433 121.164 -0.731 RESID 65 (E): HA 5.447 5.447 5.272 0.175 RESID 65 (E): C 175.584 175.584 175.376 0.208 RESID 65 (E): CA 54.390 54.390 54.350 0.040 RESID 65 (E): CB 34.003 34.003 33.307 0.696 RESID 65 (E): H 9.003 9.003 8.048 0.955 RESID 66 (F): N 116.104 116.104 120.642 -4.538 RESID 66 (F): HA 5.061 5.061 5.023 0.038 RESID 66 (F): C 173.001 173.001 172.702 0.299 RESID 66 (F): CA 56.857 56.857 56.906 -0.049 RESID 66 (F): CB 41.432 41.432 41.707 -0.275 RESID 66 (F): H 8.172 8.172 7.849 0.323 RESID 67 (E): N 117.574 117.574 119.322 -1.748 RESID 67 (E): HA 4.872 4.872 4.754 0.118 RESID 67 (E): C 175.327 175.327 174.772 0.555 RESID 67 (E): CA 54.641 54.641 54.844 -0.203 RESID 67 (E): CB 33.020 33.020 33.180 -0.160 RESID 67 (E): H 8.668 8.668 8.678 -0.010 RESID 68 (V): N 120.881 120.881 124.429 -3.548 RESID 68 (V): HA 5.012 5.012 4.442 0.570 RESID 68 (V): C 176.140 176.140 175.614 0.526 RESID 68 (V): CA 62.338 62.338 61.581 0.756 RESID 68 (V): CB 34.006 34.006 32.364 1.642 RESID 68 (V): H 8.748 8.748 8.610 0.138 RESID 69 (E): N 128.110 128.110 129.424 -1.314 RESID 69 (E): HA 4.705 4.705 4.671 0.034 RESID 69 (E): C 174.573 174.573 174.664 -0.091 RESID 69 (E): CA 54.953 54.953 54.864 0.089 RESID 69 (E): CB 34.290 34.290 32.805 1.485 RESID 69 (E): H 9.070 9.070 9.185 -0.115 RESID 70 (A): N 127.944 127.944 130.115 -2.171 RESID 70 (A): HA 5.004 5.004 5.264 -0.260 RESID 70 (A): C 178.073 178.073 177.221 0.852 RESID 70 (A): CA 50.959 50.959 50.908 0.050 RESID 70 (A): CB 19.489 19.489 20.018 -0.529 RESID 70 (A): H 8.671 8.671 8.664 0.007 RESID 71 (G): N 110.340 110.340 111.707 -1.367 RESID 71 (G): CA 44.016 44.016 43.767 0.249 RESID 71 (G): H 8.445 8.445 8.155 0.290 RESID 72 (P): HA 4.417 4.417 4.372 0.045 RESID 72 (P): C 176.835 176.835 176.785 0.050 RESID 72 (P): CA 64.160 64.160 64.608 -0.447 RESID 72 (P): CB 31.880 31.880 31.632 0.248 RESID 73 (D): N 116.498 116.498 117.788 -1.290 RESID 73 (D): HA 4.515 4.515 4.625 -0.110 RESID 73 (D): C 176.775 176.775 177.469 -0.694 RESID 73 (D): CA 53.547 53.547 54.295 -0.748 RESID 73 (D): CB 40.234 40.234 40.696 -0.462 RESID 73 (D): H 8.248 8.248 8.394 -0.146 RESID 74 (G): N 107.369 107.369 107.092 0.277 RESID 74 (G): C 174.331 174.331 173.323 1.008 RESID 74 (G): CA 45.578 45.578 44.836 0.742 RESID 74 (G): H 8.153 8.153 7.752 0.401 RESID 75 (R): N 120.942 120.942 119.965 0.977 RESID 75 (R): HA 4.542 4.542 4.518 0.024 RESID 75 (R): C 176.652 176.652 174.498 2.154 RESID 75 (R): CA 55.658 55.658 56.165 -0.507 RESID 75 (R): CB 30.909 30.909 30.840 0.069 RESID 75 (R): H 7.670 7.670 8.080 -0.410 RESID 76 (S): N 120.181 120.181 118.875 1.306 RESID 76 (S): HA 5.035 5.035 5.466 -0.431 RESID 76 (S): C 172.816 172.816 173.872 -1.056 RESID 76 (S): CA 59.080 59.080 57.017 2.063 RESID 76 (S): CB 64.850 64.850 65.657 -0.807 RESID 76 (S): H 8.808 8.808 8.491 0.317 RESID 77 (K): N 121.202 121.202 122.551 -1.349 RESID 77 (K): HA 5.174 5.174 4.679 0.495 RESID 77 (K): C 173.706 173.706 174.176 -0.470 RESID 77 (K): CA 54.599 54.599 54.182 0.417 RESID 77 (K): CB 36.035 36.035 35.574 0.461 RESID 77 (K): H 8.982 8.982 8.440 0.542 RESID 78 (A): N 124.064 124.064 123.141 0.923 RESID 78 (A): HA 5.004 5.004 4.936 0.068 RESID 78 (A): C 175.979 175.979 176.465 -0.486 RESID 78 (A): CA 50.445 50.445 51.022 -0.577 RESID 78 (A): CB 20.136 20.136 19.916 0.220 RESID 78 (A): H 8.706 8.706 8.408 0.298 RESID 79 (V): N 113.264 113.264 116.640 -3.376 RESID 79 (V): HA 4.843 4.843 4.405 0.438 RESID 79 (V): C 174.744 174.744 174.497 0.247 RESID 79 (V): CA 59.073 59.073 59.656 -0.582 RESID 79 (V): CB 35.596 35.596 35.410 0.186 RESID 79 (V): H 9.165 9.165 7.737 1.428 RESID 80 (N): N 120.084 120.084 116.186 3.898 RESID 80 (N): HA 4.356 4.356 4.339 0.017 RESID 80 (N): C 175.391 175.391 173.959 1.432 RESID 80 (N): CA 53.734 53.734 53.877 -0.143 RESID 80 (N): CB 37.121 37.121 36.935 0.186 RESID 80 (N): H 8.923 8.923 8.622 0.301 RESID 81 (V): N 119.178 119.178 117.869 1.309 RESID 81 (V): HA 4.747 4.747 4.430 0.317 RESID 81 (V): C 176.340 176.340 177.009 -0.669 RESID 81 (V): CA 63.160 63.160 62.159 1.001 RESID 81 (V): CB 32.130 32.130 32.117 0.013 RESID 81 (V): H 8.282 8.282 7.708 0.574 N HA C CA CB H RESID 13 (G): 1.721 ----- -0.004 0.599 ----- 0.044 RESID 14 (E): -2.054 -0.180 1.131 1.096 2.162 -0.348 RESID 15 (Q): -0.795 -0.145 0.199 0.479 0.477 0.499 RESID 16 (L): -5.235 -0.191 1.584 1.374 1.714 -0.402 RESID 17 (R): 1.164 -0.126 0.229 1.014 -0.733 0.130 RESID 18 (Q): -1.374 -0.142 -0.635 0.871 0.500 0.694 RESID 19 (Q): -2.854 0.011 2.644 0.791 1.522 -0.115 RESID 20 (G): 0.347 ----- -1.699 1.445 ----- 1.046 RESID 21 (T): -1.704 0.252 -0.863 -0.353 0.620 0.010 RESID 22 (V): 5.373 -0.346 -2.448 -0.126 -0.082 0.702 RESID 23 (K): 16.684 0.290 -0.226 -0.036 3.050 0.794 RESID 24 (W): -7.588 -0.236 -0.985 0.411 1.312 -0.191 RESID 25 (F): 1.067 -0.547 -1.834 2.326 0.158 0.842 RESID 26 (N): 2.813 -0.214 ----- -0.823 0.803 0.228 RESID 27 (A): 2.343 -0.012 0.217 -0.854 -0.376 0.350 RESID 28 (T): 0.206 0.054 0.107 0.767 0.205 -0.330 RESID 29 (K): -0.936 -0.097 -0.015 0.416 0.935 -0.621 RESID 30 (G): 0.620 ----- -1.016 1.411 ----- 0.281 RESID 31 (F): -6.098 0.335 ----- -1.780 0.871 -0.930 RESID 32 (G): -2.617 ----- -1.298 2.203 ----- 0.203 RESID 33 (F): -0.753 0.088 -0.003 -1.052 0.556 0.147 RESID 34 (I): 2.259 -0.389 -0.467 -0.239 1.185 0.846 RESID 35 (T): 4.724 0.142 ----- 1.708 0.802 0.574 RESID 36 (P): ----- -0.013 -0.492 -0.063 0.271 ----- RESID 37 (G): 1.253 ----- -5.490 1.532 ----- 0.654 RESID 38 (G): 0.604 ----- 0.579 ----- ----- 0.897 RESID 39 (G): 0.426 ----- 0.207 -0.957 ----- 0.018 RESID 40 (G): -5.681 ----- -0.559 -2.103 ----- -0.452 RESID 41 (E): -3.400 -0.396 0.996 0.824 -1.134 -0.397 RESID 42 (D): -3.467 -0.528 0.316 1.646 -0.621 -0.108 RESID 43 (L): 1.424 -0.325 -0.436 -0.220 1.261 1.298 RESID 44 (F): 6.638 -1.096 -1.758 1.780 0.532 0.245 RESID 45 (V): -1.047 0.469 4.034 -1.216 -1.216 -0.408 RESID 46 (H): 3.847 -0.105 2.233 2.721 2.807 1.231 RESID 47 (Q): 2.881 ----- ----- ----- ----- -0.543 RESID 48 (T): ----- -0.142 0.806 1.383 0.275 ----- RESID 49 (N): -0.365 0.224 -0.913 1.387 0.504 -0.094 RESID 50 (I): -2.271 -0.030 ----- 0.991 1.962 -0.589 RESID 51 (N): 4.135 ----- 0.559 ----- ----- 1.208 RESID 52 (S): -2.351 -0.204 -0.334 1.413 -0.950 -0.470 RESID 53 (E): 2.634 0.106 0.295 -0.112 -0.066 0.072 RESID 54 (G): 2.209 ----- ----- -0.159 ----- 0.358 RESID 55 (F): ----- 0.036 1.062 -4.236 -3.783 ----- RESID 56 (R): -1.254 -0.353 0.089 0.082 1.843 -0.518 RESID 57 (S): 2.319 ----- ----- ----- ----- -0.791 RESID 58 (L): ----- -0.441 -1.683 -0.566 -1.085 ----- RESID 59 (R): -2.599 0.019 -0.696 -0.884 1.212 -0.188 RESID 60 (E): 1.191 -0.470 0.343 0.850 -0.645 0.155 RESID 61 (G): 3.183 ----- -0.116 0.444 ----- 0.497 RESID 62 (E): -0.439 -0.069 -0.824 0.568 0.346 0.280 RESID 63 (V): 0.007 -0.041 0.716 1.049 -1.185 0.212 RESID 64 (V): -1.599 -0.055 -0.460 -0.557 0.622 -0.260 RESID 65 (E): -0.731 0.175 0.208 0.040 0.696 0.955 RESID 66 (F): -4.538 0.038 0.299 -0.049 -0.275 0.323 RESID 67 (E): -1.748 0.118 0.555 -0.203 -0.160 -0.010 RESID 68 (V): -3.548 0.570 0.526 0.756 1.642 0.138 RESID 69 (E): -1.314 0.034 -0.091 0.089 1.485 -0.115 RESID 70 (A): -2.171 -0.260 0.852 0.050 -0.529 0.007 RESID 71 (G): -1.367 ----- ----- 0.249 ----- 0.290 RESID 72 (P): ----- 0.045 0.050 -0.447 0.248 ----- RESID 73 (D): -1.290 -0.110 -0.694 -0.748 -0.462 -0.146 RESID 74 (G): 0.277 ----- 1.008 0.742 ----- 0.401 RESID 75 (R): 0.977 0.024 2.154 -0.507 0.069 -0.410 RESID 76 (S): 1.306 -0.431 -1.056 2.063 -0.807 0.317 RESID 77 (K): -1.349 0.495 -0.470 0.417 0.461 0.542 RESID 78 (A): 0.923 0.068 -0.486 -0.577 0.220 0.298 RESID 79 (V): -3.376 0.438 0.247 -0.582 0.186 1.428 RESID 80 (N): 3.898 0.017 1.432 -0.143 0.186 0.301 RESID 81 (V): 1.309 0.317 -0.669 1.001 0.013 0.574 DATA CS_STAT_INFO N RMS: 3.477 ppm Count: 65 Average Difference: -0.084 +/- 3.503 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 76 Average Difference: 0.009 +/- 0.367 ppm DATA CS_STAT_INFO C RMS: 1.302 ppm Count: 62 Average Difference: 0.040 +/- 1.312 ppm DATA CS_STAT_INFO CA RMS: 1.170 ppm Count: 66 Average Difference: -0.298 +/- 1.140 ppm DATA CS_STAT_INFO CB RMS: 1.183 ppm Count: 55 Average Difference: -0.330 +/- 1.147 ppm DATA CS_STAT_INFO HN RMS: 0.618 ppm Count: 65 Average Difference: -0.146 +/- 0.605 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 12 (S): N 116.112 116.112 114.104 2.008 RESID 12 (S): C 175.271 175.271 175.527 -0.256 RESID 12 (S): CA 58.570 58.570 59.859 -1.289 RESID 12 (S): CB 63.984 63.984 64.022 -0.038 RESID 12 (S): H 8.422 8.422 9.963 -1.541 RESID 13 (G): N 111.178 111.178 111.457 -0.279 RESID 13 (G): C 174.238 174.238 173.701 0.537 RESID 13 (G): CA 45.520 45.520 44.884 0.636 RESID 13 (G): H 8.537 8.537 8.009 0.528 RESID 14 (E): N 120.547 120.547 120.346 0.201 RESID 14 (E): HA 4.267 4.267 4.487 -0.220 RESID 14 (E): C 176.455 176.455 176.389 0.066 RESID 14 (E): CA 56.753 56.753 55.921 0.832 RESID 14 (E): CB 30.464 30.464 29.998 0.466 RESID 14 (E): H 8.285 8.285 8.566 -0.281 RESID 15 (Q): N 121.185 121.185 124.341 -3.156 RESID 15 (Q): HA 4.349 4.349 4.164 0.185 RESID 15 (Q): C 175.494 175.494 174.993 0.501 RESID 15 (Q): CA 55.670 55.670 55.939 -0.269 RESID 15 (Q): CB 29.410 29.410 29.349 0.061 RESID 15 (Q): H 8.444 8.444 8.550 -0.105 RESID 16 (L): N 123.934 123.934 124.293 -0.359 RESID 16 (L): HA 4.341 4.341 4.569 -0.228 RESID 16 (L): C 176.942 176.942 175.253 1.689 RESID 16 (L): CA 55.504 55.504 54.611 0.893 RESID 16 (L): CB 42.519 42.519 42.570 -0.051 RESID 16 (L): H 8.289 8.289 8.487 -0.198 RESID 17 (R): N 122.044 122.044 121.637 0.407 RESID 17 (R): HA 4.464 4.464 4.397 0.067 RESID 17 (R): C 175.829 175.829 175.575 0.254 RESID 17 (R): CA 55.672 55.672 55.214 0.458 RESID 17 (R): CB 29.830 29.830 30.639 -0.809 RESID 17 (R): H 8.216 8.216 8.395 -0.179 RESID 18 (Q): N 122.488 122.488 123.726 -1.238 RESID 18 (Q): HA 4.334 4.334 4.464 -0.130 RESID 18 (Q): C 172.958 172.958 173.145 -0.187 RESID 18 (Q): CA 54.900 54.900 54.522 0.379 RESID 18 (Q): CB 32.620 32.620 32.643 -0.023 RESID 18 (Q): H 8.573 8.573 8.171 0.402 RESID 19 (Q): N 116.301 116.301 119.511 -3.210 RESID 19 (Q): HA 5.378 5.378 5.024 0.354 RESID 19 (Q): C 176.902 176.902 174.120 2.782 RESID 19 (Q): CA 54.215 54.215 53.999 0.216 RESID 19 (Q): CB 34.638 34.638 33.179 1.459 RESID 19 (Q): H 8.146 8.146 8.328 -0.182 RESID 20 (G): N 109.745 109.745 107.118 2.627 RESID 20 (G): C 170.989 170.989 173.051 -2.062 RESID 20 (G): CA 45.935 45.935 44.061 1.874 RESID 20 (G): H 8.998 8.998 8.075 0.923 RESID 21 (T): N 112.645 112.645 113.468 -0.823 RESID 21 (T): HA 5.361 5.361 5.308 0.053 RESID 21 (T): C 174.553 174.553 176.325 -1.772 RESID 21 (T): CA 60.025 60.025 59.814 0.211 RESID 21 (T): CB 71.720 71.720 71.693 0.027 RESID 21 (T): H 8.312 8.312 7.994 0.318 RESID 22 (V): N 125.915 125.915 123.419 2.496 RESID 22 (V): HA 3.649 3.649 3.796 -0.147 RESID 22 (V): C 175.553 175.553 177.817 -2.264 RESID 22 (V): CA 64.618 64.618 65.865 -1.247 RESID 22 (V): CB 31.621 31.621 31.607 0.014 RESID 22 (V): H 9.092 9.092 8.245 0.847 RESID 23 (K): N 135.790 135.790 121.033 14.757 RESID 23 (K): HA 4.301 4.301 4.143 0.158 RESID 23 (K): C 176.301 176.301 176.726 -0.425 RESID 23 (K): CA 58.610 58.610 58.882 -0.272 RESID 23 (K): CB 34.300 34.300 32.267 2.033 RESID 23 (K): H 9.276 9.276 8.552 0.724 RESID 24 (W): N 111.651 111.651 118.433 -6.782 RESID 24 (W): HA 4.623 4.623 4.817 -0.194 RESID 24 (W): C 173.628 173.628 174.713 -1.085 RESID 24 (W): CA 56.300 56.300 56.332 -0.032 RESID 24 (W): CB 31.260 31.260 29.184 2.076 RESID 24 (W): H 7.455 7.455 7.786 -0.331 RESID 25 (F): N 121.305 121.305 119.931 1.374 RESID 25 (F): HA 4.285 4.285 4.846 -0.561 RESID 25 (F): C 172.354 172.354 174.502 -2.148 RESID 25 (F): CA 59.372 59.372 57.201 2.171 RESID 25 (F): CB 42.569 42.569 42.562 0.007 RESID 25 (F): H 9.074 9.074 8.151 0.923 RESID 26 (N): N 126.976 126.976 124.174 2.802 RESID 26 (N): HA 4.812 4.812 4.912 -0.100 RESID 26 (N): CA 51.412 51.412 52.488 -1.076 RESID 26 (N): CB 39.086 39.086 40.109 -1.023 RESID 26 (N): H 8.159 8.159 8.171 -0.012 RESID 27 (A): N 128.245 128.245 126.542 1.703 RESID 27 (A): HA 4.121 4.121 4.027 0.094 RESID 27 (A): C 179.031 179.031 178.901 0.130 RESID 27 (A): CA 54.425 54.425 55.059 -0.633 RESID 27 (A): CB 18.374 18.374 19.141 -0.767 RESID 27 (A): H 9.036 9.036 8.613 0.423 RESID 28 (T): N 113.994 113.994 113.722 0.272 RESID 28 (T): HA 4.068 4.068 4.017 0.051 RESID 28 (T): C 176.084 176.084 175.860 0.224 RESID 28 (T): CA 65.820 65.820 64.980 0.840 RESID 28 (T): CB 68.291 68.291 68.134 0.157 RESID 28 (T): H 8.065 8.065 8.374 -0.309 RESID 29 (K): N 118.922 118.922 119.998 -1.076 RESID 29 (K): HA 4.256 4.256 4.340 -0.084 RESID 29 (K): C 177.201 177.201 177.263 -0.062 RESID 29 (K): CA 56.888 56.888 56.504 0.384 RESID 29 (K): CB 33.740 33.740 32.680 1.060 RESID 29 (K): H 7.446 7.446 8.001 -0.555 RESID 30 (G): N 107.601 107.601 106.659 0.942 RESID 30 (G): C 172.004 172.004 172.943 -0.939 RESID 30 (G): CA 46.404 46.404 45.122 1.282 RESID 30 (G): H 8.115 8.115 7.802 0.313 RESID 31 (F): N 112.488 112.488 118.857 -6.369 RESID 31 (F): HA 5.007 5.007 4.709 0.298 RESID 31 (F): CA 55.278 55.278 57.341 -2.063 RESID 31 (F): CB 42.388 42.388 41.290 1.098 RESID 31 (F): H 6.594 6.594 7.551 -0.957 RESID 32 (G): N 105.986 105.986 109.278 -3.292 RESID 32 (G): C 170.292 170.292 171.606 -1.314 RESID 32 (G): CA 45.369 45.369 43.063 2.306 RESID 32 (G): H 8.144 8.144 7.858 0.286 RESID 33 (F): N 115.319 115.319 115.669 -0.350 RESID 33 (F): HA 5.463 5.463 5.219 0.244 RESID 33 (F): C 175.037 175.037 175.153 -0.116 RESID 33 (F): CA 56.295 56.295 57.324 -1.029 RESID 33 (F): CB 44.792 44.792 43.989 0.803 RESID 33 (F): H 7.971 7.971 7.894 0.077 RESID 34 (I): N 122.140 122.140 121.914 0.226 RESID 34 (I): HA 4.317 4.317 4.653 -0.336 RESID 34 (I): C 174.526 174.526 175.430 -0.904 RESID 34 (I): CA 59.797 59.797 59.708 0.089 RESID 34 (I): CB 42.583 42.583 39.739 2.844 RESID 34 (I): H 9.511 9.511 8.508 1.003 RESID 35 (T): N 126.580 126.580 119.173 7.407 RESID 35 (T): HA 5.143 5.143 4.856 0.287 RESID 35 (T): CA 59.330 59.330 58.674 0.656 RESID 35 (T): CB 70.258 70.258 68.729 1.529 RESID 35 (T): H 9.416 9.416 8.698 0.718 RESID 36 (P): HA 4.599 4.599 4.628 -0.029 RESID 36 (P): C 177.390 177.390 177.854 -0.464 RESID 36 (P): CA 63.220 63.220 63.092 0.128 RESID 36 (P): CB 32.470 32.470 32.169 0.301 RESID 37 (G): N 112.033 112.033 110.911 1.122 RESID 37 (G): C 169.261 169.261 174.538 -5.277 RESID 37 (G): CA 46.457 46.457 44.719 1.738 RESID 37 (G): H 9.349 9.349 8.694 0.655 RESID 38 (G): N 109.050 109.050 108.968 0.082 RESID 38 (G): C 175.177 175.177 174.575 0.602 RESID 38 (G): H 8.756 8.756 7.990 0.766 RESID 39 (G): N 107.730 107.730 106.660 1.070 RESID 39 (G): C 173.870 173.870 173.854 0.016 RESID 39 (G): CA 44.258 44.258 44.495 -0.237 RESID 39 (G): H 7.725 7.725 8.078 -0.353 RESID 40 (G): N 107.183 107.183 111.101 -3.918 RESID 40 (G): C 173.067 173.067 173.726 -0.659 RESID 40 (G): CA 43.760 43.760 45.871 -2.111 RESID 40 (G): H 8.096 8.096 8.035 0.061 RESID 41 (E): N 119.455 119.455 122.105 -2.650 RESID 41 (E): HA 4.178 4.178 4.617 -0.439 RESID 41 (E): C 175.900 175.900 174.866 1.034 RESID 41 (E): CA 56.377 56.377 55.598 0.779 RESID 41 (E): CB 30.600 30.600 32.042 -1.442 RESID 41 (E): H 8.199 8.199 8.533 -0.334 RESID 42 (D): N 119.784 119.784 122.099 -2.315 RESID 42 (D): HA 4.857 4.857 5.347 -0.490 RESID 42 (D): C 176.474 176.474 175.903 0.571 RESID 42 (D): CA 55.441 55.441 53.148 2.293 RESID 42 (D): CB 41.488 41.488 41.582 -0.094 RESID 42 (D): H 8.277 8.277 8.262 0.015 RESID 43 (L): N 122.515 122.515 118.690 3.825 RESID 43 (L): HA 4.687 4.687 5.022 -0.335 RESID 43 (L): C 175.759 175.759 175.938 -0.179 RESID 43 (L): CA 53.304 53.304 53.849 -0.545 RESID 43 (L): CB 45.449 45.449 44.016 1.433 RESID 43 (L): H 9.423 9.423 8.196 1.227 RESID 44 (F): N 125.962 125.962 119.066 6.896 RESID 44 (F): HA 3.922 3.922 4.890 -0.968 RESID 44 (F): C 172.844 172.844 176.212 -3.368 RESID 44 (F): CA 57.880 57.880 58.143 -0.263 RESID 44 (F): CB 40.350 40.350 40.057 0.293 RESID 44 (F): H 8.465 8.465 8.606 -0.141 RESID 45 (V): N 123.552 123.552 123.234 0.318 RESID 45 (V): HA 4.657 4.657 4.462 0.195 RESID 45 (V): C 177.433 177.433 173.497 3.936 RESID 45 (V): CA 58.460 58.460 60.306 -1.845 RESID 45 (V): CB 34.884 34.884 36.359 -1.475 RESID 45 (V): H 7.715 7.715 8.131 -0.416 RESID 46 (H): N 127.300 127.300 126.381 0.919 RESID 46 (H): HA 4.825 4.825 4.654 0.171 RESID 46 (H): C 176.469 176.469 174.274 2.195 RESID 46 (H): CA 55.929 55.929 54.519 1.410 RESID 46 (H): CB 34.399 34.399 31.306 3.093 RESID 46 (H): H 9.104 9.104 8.522 0.582 RESID 47 (Q): N 125.105 125.105 126.059 -0.954 RESID 47 (Q): H 8.352 8.352 8.206 0.146 RESID 48 (T): HA 4.310 4.310 4.352 -0.042 RESID 48 (T): C 175.568 175.568 174.825 0.743 RESID 48 (T): CA 64.770 64.770 62.893 1.877 RESID 48 (T): CB 70.054 70.054 69.669 0.385 RESID 49 (N): N 118.142 118.142 118.353 -0.211 RESID 49 (N): HA 5.160 5.160 4.785 0.375 RESID 49 (N): C 172.914 172.914 173.299 -0.385 RESID 49 (N): CA 54.351 54.351 52.815 1.536 RESID 49 (N): CB 40.527 40.527 39.514 1.013 RESID 49 (N): H 8.452 8.452 8.520 -0.068 RESID 50 (I): N 119.226 119.226 121.662 -2.436 RESID 50 (I): HA 4.112 4.112 4.332 -0.220 RESID 50 (I): CA 61.606 61.606 60.275 1.331 RESID 50 (I): CB 38.362 38.362 37.287 1.075 RESID 50 (I): H 7.354 7.354 7.891 -0.537 RESID 51 (N): N 128.460 128.460 122.812 5.648 RESID 51 (N): C 174.614 174.614 173.800 0.814 RESID 51 (N): H 9.266 9.266 8.082 1.184 RESID 52 (S): N 117.246 117.246 114.244 3.002 RESID 52 (S): HA 4.413 4.413 4.639 -0.226 RESID 52 (S): C 174.139 174.139 174.759 -0.620 RESID 52 (S): CA 58.378 58.378 57.351 1.027 RESID 52 (S): CB 64.371 64.371 65.125 -0.754 RESID 52 (S): H 7.973 7.973 8.148 -0.175 RESID 53 (E): N 123.628 123.628 120.477 3.151 RESID 53 (E): HA 4.298 4.298 4.257 0.041 RESID 53 (E): C 176.960 176.960 176.452 0.508 RESID 53 (E): CA 57.270 57.270 57.168 0.102 RESID 53 (E): CB 29.861 29.861 29.846 0.015 RESID 53 (E): H 8.641 8.641 8.953 -0.312 RESID 54 (G): N 110.282 110.282 107.137 3.145 RESID 54 (G): CA 44.600 44.600 44.890 -0.290 RESID 54 (G): H 8.225 8.225 7.854 0.371 RESID 55 (F): HA 4.820 4.820 4.787 0.033 RESID 55 (F): C 175.836 175.836 174.964 0.872 RESID 55 (F): CA 52.690 52.690 57.445 -4.755 RESID 55 (F): CB 38.095 38.095 41.150 -3.055 RESID 56 (R): N 120.907 120.907 125.181 -4.274 RESID 56 (R): HA 4.264 4.264 4.668 -0.404 RESID 56 (R): C 175.618 175.618 176.041 -0.423 RESID 56 (R): CA 55.510 55.510 55.449 0.061 RESID 56 (R): CB 32.020 32.020 31.164 0.856 RESID 56 (R): H 8.153 8.153 8.689 -0.536 RESID 57 (S): N 123.117 123.117 119.443 3.674 RESID 57 (S): H 7.834 7.834 8.531 -0.697 RESID 58 (L): HA 4.280 4.280 4.881 -0.601 RESID 58 (L): C 174.842 174.842 175.574 -0.732 RESID 58 (L): CA 53.760 53.760 54.341 -0.581 RESID 58 (L): CB 42.580 42.580 43.847 -1.267 RESID 59 (R): N 119.557 119.557 119.876 -0.319 RESID 59 (R): HA 4.585 4.585 4.564 0.021 RESID 59 (R): C 175.256 175.256 175.082 0.174 RESID 59 (R): CA 54.112 54.112 54.570 -0.458 RESID 59 (R): CB 32.970 32.970 33.886 -0.916 RESID 59 (R): H 8.529 8.529 8.486 0.043 RESID 60 (E): N 121.597 121.597 121.505 0.092 RESID 60 (E): HA 3.581 3.581 4.239 -0.658 RESID 60 (E): C 177.281 177.281 176.780 0.501 RESID 60 (E): CA 58.301 58.301 57.715 0.586 RESID 60 (E): CB 29.261 29.261 29.477 -0.216 RESID 60 (E): H 8.691 8.691 8.710 -0.019 RESID 61 (G): N 113.554 113.554 111.988 1.566 RESID 61 (G): C 174.068 174.068 174.605 -0.537 RESID 61 (G): CA 45.243 45.243 44.709 0.534 RESID 61 (G): H 9.151 9.151 8.914 0.237 RESID 62 (E): N 121.639 121.639 122.263 -0.624 RESID 62 (E): HA 4.204 4.204 4.273 -0.069 RESID 62 (E): C 175.439 175.439 175.916 -0.477 RESID 62 (E): CA 57.342 57.342 56.937 0.405 RESID 62 (E): CB 30.925 30.925 30.530 0.395 RESID 62 (E): H 7.889 7.889 7.664 0.225 RESID 63 (V): N 125.003 125.003 125.727 -0.724 RESID 63 (V): HA 4.748 4.748 4.870 -0.122 RESID 63 (V): C 176.639 176.639 175.669 0.970 RESID 63 (V): CA 62.631 62.631 60.273 2.358 RESID 63 (V): CB 32.357 32.357 32.975 -0.618 RESID 63 (V): H 8.477 8.477 8.175 0.302 RESID 64 (V): N 120.113 120.113 122.787 -2.674 RESID 64 (V): HA 5.004 5.004 4.653 0.351 RESID 64 (V): C 173.790 173.790 174.147 -0.357 RESID 64 (V): CA 58.609 58.609 59.150 -0.541 RESID 64 (V): CB 36.360 36.360 34.994 1.366 RESID 64 (V): H 8.686 8.686 8.969 -0.283 RESID 65 (E): N 120.433 120.433 119.929 0.504 RESID 65 (E): HA 5.447 5.447 5.405 0.042 RESID 65 (E): C 175.584 175.584 175.091 0.493 RESID 65 (E): CA 54.390 54.390 54.760 -0.370 RESID 65 (E): CB 34.003 34.003 33.680 0.323 RESID 65 (E): H 9.003 9.003 7.761 1.242 RESID 66 (F): N 116.104 116.104 118.890 -2.786 RESID 66 (F): HA 5.061 5.061 5.003 0.058 RESID 66 (F): C 173.001 173.001 172.740 0.261 RESID 66 (F): CA 56.857 56.857 56.948 -0.091 RESID 66 (F): CB 41.432 41.432 41.236 0.196 RESID 66 (F): H 8.172 8.172 8.186 -0.014 RESID 67 (E): N 117.574 117.574 117.566 0.008 RESID 67 (E): HA 4.872 4.872 5.156 -0.284 RESID 67 (E): C 175.327 175.327 175.786 -0.459 RESID 67 (E): CA 54.641 54.641 54.240 0.401 RESID 67 (E): CB 33.020 33.020 32.909 0.111 RESID 67 (E): H 8.668 8.668 8.646 0.022 RESID 68 (V): N 120.881 120.881 121.727 -0.846 RESID 68 (V): HA 5.012 5.012 4.413 0.599 RESID 68 (V): C 176.140 176.140 176.079 0.061 RESID 68 (V): CA 62.338 62.338 62.841 -0.503 RESID 68 (V): CB 34.006 34.006 31.980 2.026 RESID 68 (V): H 8.748 8.748 8.615 0.133 RESID 69 (E): N 128.110 128.110 128.333 -0.223 RESID 69 (E): HA 4.705 4.705 4.666 0.039 RESID 69 (E): C 174.573 174.573 174.845 -0.272 RESID 69 (E): CA 54.953 54.953 54.840 0.113 RESID 69 (E): CB 34.290 34.290 33.243 1.047 RESID 69 (E): H 9.070 9.070 9.102 -0.032 RESID 70 (A): N 127.944 127.944 129.834 -1.890 RESID 70 (A): HA 5.004 5.004 4.772 0.232 RESID 70 (A): C 178.073 178.073 177.092 0.981 RESID 70 (A): CA 50.959 50.959 51.332 -0.373 RESID 70 (A): CB 19.489 19.489 19.799 -0.310 RESID 70 (A): H 8.671 8.671 8.686 -0.015 RESID 71 (G): N 110.340 110.340 111.582 -1.242 RESID 71 (G): CA 44.016 44.016 43.364 0.652 RESID 71 (G): H 8.445 8.445 8.219 0.226 RESID 72 (P): HA 4.417 4.417 4.430 -0.013 RESID 72 (P): C 176.835 176.835 176.433 0.402 RESID 72 (P): CA 64.160 64.160 64.231 -0.070 RESID 72 (P): CB 31.880 31.880 31.745 0.134 RESID 73 (D): N 116.498 116.498 118.128 -1.630 RESID 73 (D): HA 4.515 4.515 4.536 -0.021 RESID 73 (D): C 176.775 176.775 177.241 -0.466 RESID 73 (D): CA 53.547 53.547 54.611 -1.064 RESID 73 (D): CB 40.234 40.234 40.648 -0.413 RESID 73 (D): H 8.248 8.248 8.232 0.016 RESID 74 (G): N 107.369 107.369 108.338 -0.969 RESID 74 (G): C 174.331 174.331 173.223 1.108 RESID 74 (G): CA 45.578 45.578 44.930 0.648 RESID 74 (G): H 8.153 8.153 7.767 0.386 RESID 75 (R): N 120.942 120.942 119.884 1.058 RESID 75 (R): HA 4.542 4.542 4.663 -0.121 RESID 75 (R): C 176.652 176.652 175.023 1.629 RESID 75 (R): CA 55.658 55.658 55.232 0.426 RESID 75 (R): CB 30.909 30.909 31.485 -0.576 RESID 75 (R): H 7.670 7.670 8.009 -0.339 RESID 76 (S): N 120.181 120.181 117.763 2.418 RESID 76 (S): HA 5.035 5.035 5.474 -0.439 RESID 76 (S): C 172.816 172.816 174.136 -1.320 RESID 76 (S): CA 59.080 59.080 57.401 1.679 RESID 76 (S): CB 64.850 64.850 65.449 -0.599 RESID 76 (S): H 8.808 8.808 8.453 0.355 RESID 77 (K): N 121.202 121.202 122.605 -1.403 RESID 77 (K): HA 5.174 5.174 4.765 0.409 RESID 77 (K): C 173.706 173.706 174.713 -1.007 RESID 77 (K): CA 54.599 54.599 54.444 0.155 RESID 77 (K): CB 36.035 36.035 36.106 -0.071 RESID 77 (K): H 8.982 8.982 8.809 0.173 RESID 78 (A): N 124.064 124.064 123.725 0.339 RESID 78 (A): HA 5.004 5.004 5.181 -0.177 RESID 78 (A): C 175.979 175.979 176.499 -0.520 RESID 78 (A): CA 50.445 50.445 51.333 -0.888 RESID 78 (A): CB 20.136 20.136 19.637 0.498 RESID 78 (A): H 8.706 8.706 8.594 0.112 RESID 79 (V): N 113.264 113.264 117.836 -4.572 RESID 79 (V): HA 4.843 4.843 4.408 0.435 RESID 79 (V): C 174.744 174.744 174.587 0.157 RESID 79 (V): CA 59.073 59.073 60.220 -1.147 RESID 79 (V): CB 35.596 35.596 35.492 0.104 RESID 79 (V): H 9.165 9.165 7.693 1.472 RESID 80 (N): N 120.084 120.084 115.832 4.252 RESID 80 (N): HA 4.356 4.356 4.481 -0.125 RESID 80 (N): C 175.391 175.391 174.035 1.356 RESID 80 (N): CA 53.734 53.734 53.770 -0.036 RESID 80 (N): CB 37.121 37.121 37.525 -0.404 RESID 80 (N): H 8.923 8.923 8.490 0.433 RESID 81 (V): N 119.178 119.178 118.061 1.117 RESID 81 (V): HA 4.747 4.747 4.784 -0.037 RESID 81 (V): C 176.340 176.340 176.625 -0.285 RESID 81 (V): CA 63.160 63.160 62.063 1.097 RESID 81 (V): CB 32.130 32.130 32.631 -0.501 RESID 81 (V): H 8.282 8.282 7.657 0.625 N HA C CA CB H RESID 13 (G): -0.279 ----- 0.537 0.636 ----- 0.528 RESID 14 (E): 0.201 -0.220 0.066 0.832 0.466 -0.281 RESID 15 (Q): -3.156 0.185 0.501 -0.269 0.061 -0.105 RESID 16 (L): -0.359 -0.228 1.689 0.893 -0.051 -0.198 RESID 17 (R): 0.407 0.067 0.254 0.458 -0.809 -0.179 RESID 18 (Q): -1.238 -0.130 -0.187 0.379 -0.023 0.402 RESID 19 (Q): -3.210 0.354 2.782 0.216 1.459 -0.182 RESID 20 (G): 2.627 ----- -2.062 1.874 ----- 0.923 RESID 21 (T): -0.823 0.053 -1.772 0.211 0.027 0.318 RESID 22 (V): 2.496 -0.147 -2.264 -1.247 0.014 0.847 RESID 23 (K): 14.757 0.158 -0.425 -0.272 2.033 0.724 RESID 24 (W): -6.782 -0.194 -1.085 -0.032 2.076 -0.331 RESID 25 (F): 1.374 -0.561 -2.148 2.171 0.007 0.923 RESID 26 (N): 2.802 -0.100 ----- -1.076 -1.023 -0.012 RESID 27 (A): 1.703 0.094 0.130 -0.633 -0.767 0.423 RESID 28 (T): 0.272 0.051 0.224 0.840 0.157 -0.309 RESID 29 (K): -1.076 -0.084 -0.062 0.384 1.060 -0.555 RESID 30 (G): 0.942 ----- -0.939 1.282 ----- 0.313 RESID 31 (F): -6.369 0.298 ----- -2.063 1.098 -0.957 RESID 32 (G): -3.292 ----- -1.314 2.306 ----- 0.286 RESID 33 (F): -0.350 0.244 -0.116 -1.029 0.803 0.077 RESID 34 (I): 0.226 -0.336 -0.904 0.089 2.844 1.003 RESID 35 (T): 7.407 0.287 ----- 0.656 1.529 0.718 RESID 36 (P): ----- -0.029 -0.464 0.128 0.301 ----- RESID 37 (G): 1.122 ----- -5.277 1.738 ----- 0.655 RESID 38 (G): 0.082 ----- 0.602 ----- ----- 0.766 RESID 39 (G): 1.070 ----- 0.016 -0.237 ----- -0.353 RESID 40 (G): -3.918 ----- -0.659 -2.111 ----- 0.061 RESID 41 (E): -2.650 -0.439 1.034 0.779 -1.442 -0.334 RESID 42 (D): -2.315 -0.490 0.571 2.293 -0.094 0.015 RESID 43 (L): 3.825 -0.335 -0.179 -0.545 1.433 1.227 RESID 44 (F): 6.896 -0.968 -3.368 -0.263 0.293 -0.141 RESID 45 (V): 0.318 0.195 3.936 -1.845 -1.475 -0.416 RESID 46 (H): 0.919 0.171 2.195 1.410 3.093 0.582 RESID 47 (Q): -0.954 ----- ----- ----- ----- 0.146 RESID 48 (T): ----- -0.042 0.743 1.877 0.385 ----- RESID 49 (N): -0.211 0.375 -0.385 1.536 1.013 -0.068 RESID 50 (I): -2.436 -0.220 ----- 1.331 1.075 -0.537 RESID 51 (N): 5.648 ----- 0.814 ----- ----- 1.184 RESID 52 (S): 3.002 -0.226 -0.620 1.027 -0.754 -0.175 RESID 53 (E): 3.151 0.041 0.508 0.102 0.015 -0.312 RESID 54 (G): 3.145 ----- ----- -0.290 ----- 0.371 RESID 55 (F): ----- 0.033 0.872 -4.755 -3.055 ----- RESID 56 (R): -4.274 -0.404 -0.423 0.061 0.856 -0.536 RESID 57 (S): 3.674 ----- ----- ----- ----- -0.697 RESID 58 (L): ----- -0.601 -0.732 -0.581 -1.267 ----- RESID 59 (R): -0.319 0.021 0.174 -0.458 -0.916 0.043 RESID 60 (E): 0.092 -0.658 0.501 0.586 -0.216 -0.019 RESID 61 (G): 1.566 ----- -0.537 0.534 ----- 0.237 RESID 62 (E): -0.624 -0.069 -0.477 0.405 0.395 0.225 RESID 63 (V): -0.724 -0.122 0.970 2.358 -0.618 0.302 RESID 64 (V): -2.674 0.351 -0.357 -0.541 1.366 -0.283 RESID 65 (E): 0.504 0.042 0.493 -0.370 0.323 1.242 RESID 66 (F): -2.786 0.058 0.261 -0.091 0.196 -0.014 RESID 67 (E): 0.008 -0.284 -0.459 0.401 0.111 0.022 RESID 68 (V): -0.846 0.599 0.061 -0.503 2.026 0.133 RESID 69 (E): -0.223 0.039 -0.272 0.113 1.047 -0.032 RESID 70 (A): -1.890 0.232 0.981 -0.373 -0.310 -0.015 RESID 71 (G): -1.242 ----- ----- 0.652 ----- 0.226 RESID 72 (P): ----- -0.013 0.402 -0.070 0.134 ----- RESID 73 (D): -1.630 -0.021 -0.466 -1.064 -0.413 0.016 RESID 74 (G): -0.969 ----- 1.108 0.648 ----- 0.386 RESID 75 (R): 1.058 -0.121 1.629 0.426 -0.576 -0.339 RESID 76 (S): 2.418 -0.439 -1.320 1.679 -0.599 0.355 RESID 77 (K): -1.403 0.409 -1.007 0.155 -0.071 0.173 RESID 78 (A): 0.339 -0.177 -0.520 -0.888 0.498 0.112 RESID 79 (V): -4.572 0.435 0.157 -1.147 0.104 1.472 RESID 80 (N): 4.252 -0.125 1.356 -0.036 -0.404 0.433 RESID 81 (V): 1.117 -0.037 -0.285 1.097 -0.501 0.625 DATA CS_STAT_INFO N RMS: 3.270 ppm Count: 65 Average Difference: -0.274 +/- 3.284 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 76 Average Difference: 0.014 +/- 0.372 ppm DATA CS_STAT_INFO C RMS: 1.340 ppm Count: 62 Average Difference: 0.093 +/- 1.348 ppm DATA CS_STAT_INFO CA RMS: 1.205 ppm Count: 66 Average Difference: -0.159 +/- 1.204 ppm DATA CS_STAT_INFO CB RMS: 1.107 ppm Count: 55 Average Difference: -0.234 +/- 1.092 ppm DATA CS_STAT_INFO HN RMS: 0.561 ppm Count: 65 Average Difference: -0.147 +/- 0.546 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 12 (S): N 116.112 116.112 116.399 -0.287 RESID 12 (S): C 175.271 175.271 175.701 -0.430 RESID 12 (S): CA 58.570 58.570 58.498 0.072 RESID 12 (S): CB 63.984 63.984 63.815 0.169 RESID 12 (S): H 8.422 8.422 8.080 0.342 RESID 13 (G): N 111.178 111.178 110.652 0.526 RESID 13 (G): C 174.238 174.238 173.980 0.258 RESID 13 (G): CA 45.520 45.520 45.002 0.518 RESID 13 (G): H 8.537 8.537 8.773 -0.236 RESID 14 (E): N 120.547 120.547 121.700 -1.153 RESID 14 (E): HA 4.267 4.267 4.649 -0.382 RESID 14 (E): C 176.455 176.455 175.408 1.047 RESID 14 (E): CA 56.753 56.753 55.591 1.162 RESID 14 (E): CB 30.464 30.464 29.679 0.785 RESID 14 (E): H 8.285 8.285 8.503 -0.218 RESID 15 (Q): N 121.185 121.185 120.927 0.258 RESID 15 (Q): HA 4.349 4.349 4.700 -0.351 RESID 15 (Q): C 175.494 175.494 174.331 1.163 RESID 15 (Q): CA 55.670 55.670 54.095 1.575 RESID 15 (Q): CB 29.410 29.410 30.326 -0.916 RESID 15 (Q): H 8.444 8.444 8.454 -0.010 RESID 16 (L): N 123.934 123.934 121.756 2.178 RESID 16 (L): HA 4.341 4.341 4.479 -0.138 RESID 16 (L): C 176.942 176.942 175.750 1.192 RESID 16 (L): CA 55.504 55.504 55.209 0.295 RESID 16 (L): CB 42.519 42.519 44.220 -1.701 RESID 16 (L): H 8.289 8.289 8.354 -0.065 RESID 17 (R): N 122.044 122.044 124.060 -2.016 RESID 17 (R): HA 4.464 4.464 4.279 0.185 RESID 17 (R): C 175.829 175.829 175.992 -0.163 RESID 17 (R): CA 55.672 55.672 55.824 -0.152 RESID 17 (R): CB 29.830 29.830 29.080 0.750 RESID 17 (R): H 8.216 8.216 8.402 -0.186 RESID 18 (Q): N 122.488 122.488 124.413 -1.925 RESID 18 (Q): HA 4.334 4.334 4.418 -0.084 RESID 18 (Q): C 172.958 172.958 173.599 -0.641 RESID 18 (Q): CA 54.900 54.900 53.802 1.098 RESID 18 (Q): CB 32.620 32.620 32.221 0.399 RESID 18 (Q): H 8.573 8.573 7.770 0.803 RESID 19 (Q): N 116.301 116.301 120.365 -4.064 RESID 19 (Q): HA 5.378 5.378 5.349 0.029 RESID 19 (Q): C 176.902 176.902 174.692 2.210 RESID 19 (Q): CA 54.215 54.215 54.178 0.037 RESID 19 (Q): CB 34.638 34.638 33.649 0.989 RESID 19 (Q): H 8.146 8.146 8.331 -0.185 RESID 20 (G): N 109.745 109.745 109.616 0.129 RESID 20 (G): C 170.989 170.989 172.592 -1.603 RESID 20 (G): CA 45.935 45.935 44.206 1.729 RESID 20 (G): H 8.998 8.998 8.477 0.521 RESID 21 (T): N 112.645 112.645 113.851 -1.206 RESID 21 (T): HA 5.361 5.361 5.280 0.081 RESID 21 (T): C 174.553 174.553 175.576 -1.023 RESID 21 (T): CA 60.025 60.025 59.780 0.245 RESID 21 (T): CB 71.720 71.720 71.372 0.348 RESID 21 (T): H 8.312 8.312 8.095 0.217 RESID 22 (V): N 125.915 125.915 120.454 5.461 RESID 22 (V): HA 3.649 3.649 4.007 -0.358 RESID 22 (V): C 175.553 175.553 177.952 -2.399 RESID 22 (V): CA 64.618 64.618 63.192 1.426 RESID 22 (V): CB 31.621 31.621 31.364 0.257 RESID 22 (V): H 9.092 9.092 8.341 0.751 RESID 23 (K): N 135.790 135.790 119.755 16.035 RESID 23 (K): HA 4.301 4.301 3.960 0.341 RESID 23 (K): C 176.301 176.301 176.516 -0.215 RESID 23 (K): CA 58.610 58.610 58.894 -0.284 RESID 23 (K): CB 34.300 34.300 31.348 2.952 RESID 23 (K): H 9.276 9.276 8.471 0.805 RESID 24 (W): N 111.651 111.651 119.020 -7.369 RESID 24 (W): HA 4.623 4.623 4.867 -0.244 RESID 24 (W): C 173.628 173.628 174.742 -1.114 RESID 24 (W): CA 56.300 56.300 55.390 0.910 RESID 24 (W): CB 31.260 31.260 29.982 1.278 RESID 24 (W): H 7.455 7.455 7.596 -0.141 RESID 25 (F): N 121.305 121.305 119.843 1.462 RESID 25 (F): HA 4.285 4.285 4.804 -0.519 RESID 25 (F): C 172.354 172.354 173.976 -1.622 RESID 25 (F): CA 59.372 59.372 57.075 2.297 RESID 25 (F): CB 42.569 42.569 42.597 -0.028 RESID 25 (F): H 9.074 9.074 8.131 0.943 RESID 26 (N): N 126.976 126.976 123.831 3.145 RESID 26 (N): HA 4.812 4.812 4.750 0.062 RESID 26 (N): CA 51.412 51.412 52.264 -0.852 RESID 26 (N): CB 39.086 39.086 39.614 -0.527 RESID 26 (N): H 8.159 8.159 7.962 0.197 RESID 27 (A): N 128.245 128.245 127.537 0.708 RESID 27 (A): HA 4.121 4.121 4.022 0.099 RESID 27 (A): C 179.031 179.031 178.979 0.052 RESID 27 (A): CA 54.425 54.425 54.909 -0.484 RESID 27 (A): CB 18.374 18.374 18.811 -0.437 RESID 27 (A): H 9.036 9.036 8.748 0.288 RESID 28 (T): N 113.994 113.994 113.319 0.675 RESID 28 (T): HA 4.068 4.068 3.900 0.168 RESID 28 (T): C 176.084 176.084 176.272 -0.188 RESID 28 (T): CA 65.820 65.820 64.820 1.000 RESID 28 (T): CB 68.291 68.291 68.609 -0.318 RESID 28 (T): H 8.065 8.065 8.065 0.000 RESID 29 (K): N 118.922 118.922 118.351 0.571 RESID 29 (K): HA 4.256 4.256 4.035 0.221 RESID 29 (K): C 177.201 177.201 177.078 0.123 RESID 29 (K): CA 56.888 56.888 56.082 0.806 RESID 29 (K): CB 33.740 33.740 31.878 1.862 RESID 29 (K): H 7.446 7.446 7.639 -0.193 RESID 30 (G): N 107.601 107.601 107.161 0.440 RESID 30 (G): C 172.004 172.004 173.170 -1.166 RESID 30 (G): CA 46.404 46.404 45.023 1.381 RESID 30 (G): H 8.115 8.115 7.640 0.475 RESID 31 (F): N 112.488 112.488 114.413 -1.925 RESID 31 (F): HA 5.007 5.007 4.477 0.530 RESID 31 (F): CA 55.278 55.278 56.004 -0.726 RESID 31 (F): CB 42.388 42.388 39.366 3.022 RESID 31 (F): H 6.594 6.594 7.014 -0.420 RESID 32 (G): N 105.986 105.986 107.860 -1.874 RESID 32 (G): C 170.292 170.292 171.527 -1.235 RESID 32 (G): CA 45.369 45.369 43.233 2.136 RESID 32 (G): H 8.144 8.144 7.784 0.360 RESID 33 (F): N 115.319 115.319 116.458 -1.139 RESID 33 (F): HA 5.463 5.463 5.340 0.123 RESID 33 (F): C 175.037 175.037 175.076 -0.039 RESID 33 (F): CA 56.295 56.295 57.351 -1.056 RESID 33 (F): CB 44.792 44.792 43.973 0.819 RESID 33 (F): H 7.971 7.971 7.959 0.012 RESID 34 (I): N 122.140 122.140 122.627 -0.487 RESID 34 (I): HA 4.317 4.317 4.660 -0.343 RESID 34 (I): C 174.526 174.526 175.571 -1.045 RESID 34 (I): CA 59.797 59.797 59.447 0.350 RESID 34 (I): CB 42.583 42.583 40.209 2.374 RESID 34 (I): H 9.511 9.511 8.737 0.774 RESID 35 (T): N 126.580 126.580 119.168 7.412 RESID 35 (T): HA 5.143 5.143 4.913 0.230 RESID 35 (T): CA 59.330 59.330 58.443 0.888 RESID 35 (T): CB 70.258 70.258 68.263 1.995 RESID 35 (T): H 9.416 9.416 8.816 0.600 RESID 36 (P): HA 4.599 4.599 4.703 -0.104 RESID 36 (P): C 177.390 177.390 177.755 -0.365 RESID 36 (P): CA 63.220 63.220 63.361 -0.141 RESID 36 (P): CB 32.470 32.470 32.050 0.420 RESID 37 (G): N 112.033 112.033 110.407 1.626 RESID 37 (G): C 169.261 169.261 174.880 -5.619 RESID 37 (G): CA 46.457 46.457 44.693 1.764 RESID 37 (G): H 9.349 9.349 8.633 0.716 RESID 38 (G): N 109.050 109.050 108.878 0.172 RESID 38 (G): C 175.177 175.177 174.815 0.362 RESID 38 (G): H 8.756 8.756 7.959 0.797 RESID 39 (G): N 107.730 107.730 105.977 1.753 RESID 39 (G): C 173.870 173.870 174.205 -0.335 RESID 39 (G): CA 44.258 44.258 45.210 -0.952 RESID 39 (G): H 7.725 7.725 8.059 -0.334 RESID 40 (G): N 107.183 107.183 109.697 -2.514 RESID 40 (G): C 173.067 173.067 173.554 -0.487 RESID 40 (G): CA 43.760 43.760 44.948 -1.188 RESID 40 (G): H 8.096 8.096 8.117 -0.021 RESID 41 (E): N 119.455 119.455 122.025 -2.570 RESID 41 (E): HA 4.178 4.178 4.548 -0.370 RESID 41 (E): C 175.900 175.900 175.983 -0.083 RESID 41 (E): CA 56.377 56.377 55.164 1.213 RESID 41 (E): CB 30.600 30.600 30.379 0.221 RESID 41 (E): H 8.199 8.199 8.554 -0.355 RESID 42 (D): N 119.784 119.784 123.886 -4.102 RESID 42 (D): HA 4.857 4.857 4.853 0.004 RESID 42 (D): C 176.474 176.474 176.001 0.473 RESID 42 (D): CA 55.441 55.441 54.565 0.876 RESID 42 (D): CB 41.488 41.488 41.460 0.028 RESID 42 (D): H 8.277 8.277 8.468 -0.191 RESID 43 (L): N 122.515 122.515 121.101 1.414 RESID 43 (L): HA 4.687 4.687 4.830 -0.143 RESID 43 (L): C 175.759 175.759 176.434 -0.675 RESID 43 (L): CA 53.304 53.304 53.582 -0.278 RESID 43 (L): CB 45.449 45.449 45.913 -0.463 RESID 43 (L): H 9.423 9.423 8.684 0.739 RESID 44 (F): N 125.962 125.962 120.168 5.794 RESID 44 (F): HA 3.922 3.922 5.058 -1.136 RESID 44 (F): C 172.844 172.844 174.631 -1.787 RESID 44 (F): CA 57.880 57.880 56.744 1.136 RESID 44 (F): CB 40.350 40.350 39.961 0.389 RESID 44 (F): H 8.465 8.465 8.288 0.177 RESID 45 (V): N 123.552 123.552 123.009 0.543 RESID 45 (V): HA 4.657 4.657 4.413 0.244 RESID 45 (V): C 177.433 177.433 173.586 3.847 RESID 45 (V): CA 58.460 58.460 61.037 -2.577 RESID 45 (V): CB 34.884 34.884 35.166 -0.282 RESID 45 (V): H 7.715 7.715 8.158 -0.443 RESID 46 (H): N 127.300 127.300 126.718 0.582 RESID 46 (H): HA 4.825 4.825 4.875 -0.050 RESID 46 (H): C 176.469 176.469 173.967 2.502 RESID 46 (H): CA 55.929 55.929 55.060 0.869 RESID 46 (H): CB 34.399 34.399 31.373 3.026 RESID 46 (H): H 9.104 9.104 8.551 0.553 RESID 47 (Q): N 125.105 125.105 126.286 -1.181 RESID 47 (Q): H 8.352 8.352 8.507 -0.155 RESID 48 (T): HA 4.310 4.310 4.567 -0.257 RESID 48 (T): C 175.568 175.568 175.016 0.552 RESID 48 (T): CA 64.770 64.770 62.978 1.792 RESID 48 (T): CB 70.054 70.054 69.971 0.083 RESID 49 (N): N 118.142 118.142 119.172 -1.030 RESID 49 (N): HA 5.160 5.160 4.934 0.226 RESID 49 (N): C 172.914 172.914 173.967 -1.053 RESID 49 (N): CA 54.351 54.351 52.885 1.466 RESID 49 (N): CB 40.527 40.527 39.805 0.722 RESID 49 (N): H 8.452 8.452 8.507 -0.055 RESID 50 (I): N 119.226 119.226 122.682 -3.456 RESID 50 (I): HA 4.112 4.112 4.230 -0.118 RESID 50 (I): CA 61.606 61.606 60.648 0.958 RESID 50 (I): CB 38.362 38.362 36.736 1.626 RESID 50 (I): H 7.354 7.354 7.731 -0.377 RESID 51 (N): N 128.460 128.460 123.405 5.055 RESID 51 (N): C 174.614 174.614 174.307 0.307 RESID 51 (N): H 9.266 9.266 7.952 1.314 RESID 52 (S): N 117.246 117.246 119.091 -1.845 RESID 52 (S): HA 4.413 4.413 4.446 -0.033 RESID 52 (S): C 174.139 174.139 175.417 -1.278 RESID 52 (S): CA 58.378 58.378 58.408 -0.030 RESID 52 (S): CB 64.371 64.371 64.284 0.087 RESID 52 (S): H 7.973 7.973 8.416 -0.443 RESID 53 (E): N 123.628 123.628 124.684 -1.056 RESID 53 (E): HA 4.298 4.298 4.205 0.093 RESID 53 (E): C 176.960 176.960 176.568 0.392 RESID 53 (E): CA 57.270 57.270 57.620 -0.350 RESID 53 (E): CB 29.861 29.861 29.924 -0.063 RESID 53 (E): H 8.641 8.641 8.630 0.011 RESID 54 (G): N 110.282 110.282 107.940 2.342 RESID 54 (G): CA 44.600 44.600 45.053 -0.453 RESID 54 (G): H 8.225 8.225 7.676 0.549 RESID 55 (F): HA 4.820 4.820 4.751 0.069 RESID 55 (F): C 175.836 175.836 174.801 1.035 RESID 55 (F): CA 52.690 52.690 57.364 -4.674 RESID 55 (F): CB 38.095 38.095 41.840 -3.745 RESID 56 (R): N 120.907 120.907 122.282 -1.375 RESID 56 (R): HA 4.264 4.264 4.690 -0.426 RESID 56 (R): C 175.618 175.618 175.259 0.359 RESID 56 (R): CA 55.510 55.510 55.779 -0.269 RESID 56 (R): CB 32.020 32.020 31.588 0.432 RESID 56 (R): H 8.153 8.153 8.657 -0.504 RESID 57 (S): N 123.117 123.117 119.121 3.996 RESID 57 (S): H 7.834 7.834 8.469 -0.635 RESID 58 (L): HA 4.280 4.280 4.611 -0.331 RESID 58 (L): C 174.842 174.842 176.522 -1.680 RESID 58 (L): CA 53.760 53.760 54.220 -0.460 RESID 58 (L): CB 42.580 42.580 43.466 -0.886 RESID 59 (R): N 119.557 119.557 122.600 -3.043 RESID 59 (R): HA 4.585 4.585 4.515 0.070 RESID 59 (R): C 175.256 175.256 176.034 -0.778 RESID 59 (R): CA 54.112 54.112 55.191 -1.079 RESID 59 (R): CB 32.970 32.970 32.557 0.413 RESID 59 (R): H 8.529 8.529 8.742 -0.213 RESID 60 (E): N 121.597 121.597 119.796 1.801 RESID 60 (E): HA 3.581 3.581 4.095 -0.514 RESID 60 (E): C 177.281 177.281 176.593 0.688 RESID 60 (E): CA 58.301 58.301 57.115 1.186 RESID 60 (E): CB 29.261 29.261 29.904 -0.643 RESID 60 (E): H 8.691 8.691 8.523 0.168 RESID 61 (G): N 113.554 113.554 110.939 2.615 RESID 61 (G): C 174.068 174.068 174.149 -0.081 RESID 61 (G): CA 45.243 45.243 44.695 0.548 RESID 61 (G): H 9.151 9.151 8.630 0.521 RESID 62 (E): N 121.639 121.639 122.312 -0.673 RESID 62 (E): HA 4.204 4.204 4.191 0.013 RESID 62 (E): C 175.439 175.439 175.870 -0.431 RESID 62 (E): CA 57.342 57.342 56.555 0.787 RESID 62 (E): CB 30.925 30.925 30.511 0.414 RESID 62 (E): H 7.889 7.889 7.620 0.269 RESID 63 (V): N 125.003 125.003 124.539 0.464 RESID 63 (V): HA 4.748 4.748 4.704 0.044 RESID 63 (V): C 176.639 176.639 176.597 0.042 RESID 63 (V): CA 62.631 62.631 61.476 1.155 RESID 63 (V): CB 32.357 32.357 32.491 -0.134 RESID 63 (V): H 8.477 8.477 8.254 0.223 RESID 64 (V): N 120.113 120.113 119.858 0.255 RESID 64 (V): HA 5.004 5.004 4.815 0.189 RESID 64 (V): C 173.790 173.790 174.588 -0.798 RESID 64 (V): CA 58.609 58.609 58.811 -0.202 RESID 64 (V): CB 36.360 36.360 35.243 1.117 RESID 64 (V): H 8.686 8.686 8.991 -0.305 RESID 65 (E): N 120.433 120.433 121.597 -1.164 RESID 65 (E): HA 5.447 5.447 5.330 0.117 RESID 65 (E): C 175.584 175.584 175.401 0.183 RESID 65 (E): CA 54.390 54.390 54.518 -0.128 RESID 65 (E): CB 34.003 34.003 33.403 0.600 RESID 65 (E): H 9.003 9.003 8.373 0.630 RESID 66 (F): N 116.104 116.104 119.449 -3.345 RESID 66 (F): HA 5.061 5.061 5.052 0.009 RESID 66 (F): C 173.001 173.001 172.847 0.154 RESID 66 (F): CA 56.857 56.857 56.747 0.110 RESID 66 (F): CB 41.432 41.432 41.761 -0.329 RESID 66 (F): H 8.172 8.172 7.738 0.434 RESID 67 (E): N 117.574 117.574 118.374 -0.800 RESID 67 (E): HA 4.872 4.872 5.092 -0.220 RESID 67 (E): C 175.327 175.327 175.901 -0.574 RESID 67 (E): CA 54.641 54.641 54.177 0.464 RESID 67 (E): CB 33.020 33.020 32.705 0.316 RESID 67 (E): H 8.668 8.668 8.739 -0.071 RESID 68 (V): N 120.881 120.881 123.596 -2.715 RESID 68 (V): HA 5.012 5.012 4.585 0.427 RESID 68 (V): C 176.140 176.140 175.486 0.654 RESID 68 (V): CA 62.338 62.338 63.043 -0.705 RESID 68 (V): CB 34.006 34.006 32.016 1.990 RESID 68 (V): H 8.748 8.748 8.431 0.317 RESID 69 (E): N 128.110 128.110 127.643 0.467 RESID 69 (E): HA 4.705 4.705 4.767 -0.062 RESID 69 (E): C 174.573 174.573 174.935 -0.362 RESID 69 (E): CA 54.953 54.953 53.818 1.135 RESID 69 (E): CB 34.290 34.290 34.236 0.054 RESID 69 (E): H 9.070 9.070 8.866 0.204 RESID 70 (A): N 127.944 127.944 126.884 1.060 RESID 70 (A): HA 5.004 5.004 5.151 -0.147 RESID 70 (A): C 178.073 178.073 177.439 0.634 RESID 70 (A): CA 50.959 50.959 51.044 -0.085 RESID 70 (A): CB 19.489 19.489 19.956 -0.467 RESID 70 (A): H 8.671 8.671 8.536 0.135 RESID 71 (G): N 110.340 110.340 111.327 -0.987 RESID 71 (G): CA 44.016 44.016 43.685 0.330 RESID 71 (G): H 8.445 8.445 8.105 0.340 RESID 72 (P): HA 4.417 4.417 4.349 0.068 RESID 72 (P): C 176.835 176.835 176.725 0.110 RESID 72 (P): CA 64.160 64.160 64.398 -0.238 RESID 72 (P): CB 31.880 31.880 31.689 0.191 RESID 73 (D): N 116.498 116.498 117.417 -0.919 RESID 73 (D): HA 4.515 4.515 4.537 -0.022 RESID 73 (D): C 176.775 176.775 177.207 -0.432 RESID 73 (D): CA 53.547 53.547 54.092 -0.545 RESID 73 (D): CB 40.234 40.234 41.008 -0.774 RESID 73 (D): H 8.248 8.248 8.072 0.176 RESID 74 (G): N 107.369 107.369 108.345 -0.976 RESID 74 (G): C 174.331 174.331 174.268 0.063 RESID 74 (G): CA 45.578 45.578 44.865 0.713 RESID 74 (G): H 8.153 8.153 7.679 0.474 RESID 75 (R): N 120.942 120.942 121.298 -0.356 RESID 75 (R): HA 4.542 4.542 4.410 0.132 RESID 75 (R): C 176.652 176.652 175.842 0.810 RESID 75 (R): CA 55.658 55.658 56.199 -0.541 RESID 75 (R): CB 30.909 30.909 30.891 0.018 RESID 75 (R): H 7.670 7.670 8.408 -0.738 RESID 76 (S): N 120.181 120.181 116.302 3.879 RESID 76 (S): HA 5.035 5.035 5.294 -0.259 RESID 76 (S): C 172.816 172.816 174.305 -1.489 RESID 76 (S): CA 59.080 59.080 56.999 2.080 RESID 76 (S): CB 64.850 64.850 65.083 -0.233 RESID 76 (S): H 8.808 8.808 8.440 0.368 RESID 77 (K): N 121.202 121.202 119.908 1.294 RESID 77 (K): HA 5.174 5.174 4.763 0.411 RESID 77 (K): C 173.706 173.706 174.105 -0.399 RESID 77 (K): CA 54.599 54.599 54.997 -0.398 RESID 77 (K): CB 36.035 36.035 35.332 0.703 RESID 77 (K): H 8.982 8.982 8.459 0.523 RESID 78 (A): N 124.064 124.064 123.308 0.756 RESID 78 (A): HA 5.004 5.004 5.149 -0.145 RESID 78 (A): C 175.979 175.979 175.968 0.011 RESID 78 (A): CA 50.445 50.445 50.714 -0.269 RESID 78 (A): CB 20.136 20.136 20.658 -0.522 RESID 78 (A): H 8.706 8.706 8.459 0.247 RESID 79 (V): N 113.264 113.264 117.760 -4.496 RESID 79 (V): HA 4.843 4.843 4.495 0.348 RESID 79 (V): C 174.744 174.744 174.452 0.292 RESID 79 (V): CA 59.073 59.073 60.679 -1.606 RESID 79 (V): CB 35.596 35.596 35.479 0.117 RESID 79 (V): H 9.165 9.165 7.650 1.515 RESID 80 (N): N 120.084 120.084 115.460 4.624 RESID 80 (N): HA 4.356 4.356 4.351 0.005 RESID 80 (N): C 175.391 175.391 174.155 1.236 RESID 80 (N): CA 53.734 53.734 53.498 0.236 RESID 80 (N): CB 37.121 37.121 37.140 -0.019 RESID 80 (N): H 8.923 8.923 8.862 0.061 RESID 81 (V): N 119.178 119.178 118.414 0.764 RESID 81 (V): HA 4.747 4.747 4.402 0.345 RESID 81 (V): C 176.340 176.340 176.466 -0.126 RESID 81 (V): CA 63.160 63.160 62.295 0.865 RESID 81 (V): CB 32.130 32.130 32.410 -0.280 RESID 81 (V): H 8.282 8.282 7.588 0.694 N HA C CA CB H RESID 13 (G): 0.526 ----- 0.258 0.518 ----- -0.236 RESID 14 (E): -1.153 -0.382 1.047 1.162 0.785 -0.218 RESID 15 (Q): 0.258 -0.351 1.163 1.575 -0.916 -0.010 RESID 16 (L): 2.178 -0.138 1.192 0.295 -1.701 -0.065 RESID 17 (R): -2.016 0.185 -0.163 -0.152 0.750 -0.186 RESID 18 (Q): -1.925 -0.084 -0.641 1.098 0.399 0.803 RESID 19 (Q): -4.064 0.029 2.210 0.037 0.989 -0.185 RESID 20 (G): 0.129 ----- -1.603 1.729 ----- 0.521 RESID 21 (T): -1.206 0.081 -1.023 0.245 0.348 0.217 RESID 22 (V): 5.461 -0.358 -2.399 1.426 0.257 0.751 RESID 23 (K): 16.035 0.341 -0.215 -0.284 2.952 0.805 RESID 24 (W): -7.369 -0.244 -1.114 0.910 1.278 -0.141 RESID 25 (F): 1.462 -0.519 -1.622 2.297 -0.028 0.943 RESID 26 (N): 3.145 0.062 ----- -0.852 -0.527 0.197 RESID 27 (A): 0.708 0.099 0.052 -0.484 -0.437 0.288 RESID 28 (T): 0.675 0.168 -0.188 1.000 -0.318 0.000 RESID 29 (K): 0.571 0.221 0.123 0.806 1.862 -0.193 RESID 30 (G): 0.440 ----- -1.166 1.381 ----- 0.475 RESID 31 (F): -1.925 0.530 ----- -0.726 3.022 -0.420 RESID 32 (G): -1.874 ----- -1.235 2.136 ----- 0.360 RESID 33 (F): -1.139 0.123 -0.039 -1.056 0.819 0.012 RESID 34 (I): -0.487 -0.343 -1.045 0.350 2.374 0.774 RESID 35 (T): 7.412 0.230 ----- 0.888 1.995 0.600 RESID 36 (P): ----- -0.104 -0.365 -0.141 0.420 ----- RESID 37 (G): 1.626 ----- -5.619 1.764 ----- 0.716 RESID 38 (G): 0.172 ----- 0.362 ----- ----- 0.797 RESID 39 (G): 1.753 ----- -0.335 -0.952 ----- -0.334 RESID 40 (G): -2.514 ----- -0.487 -1.188 ----- -0.021 RESID 41 (E): -2.570 -0.370 -0.083 1.213 0.221 -0.355 RESID 42 (D): -4.102 0.004 0.473 0.876 0.028 -0.191 RESID 43 (L): 1.414 -0.143 -0.675 -0.278 -0.463 0.739 RESID 44 (F): 5.794 -1.136 -1.787 1.136 0.389 0.177 RESID 45 (V): 0.543 0.244 3.847 -2.577 -0.282 -0.443 RESID 46 (H): 0.582 -0.050 2.502 0.869 3.026 0.553 RESID 47 (Q): -1.181 ----- ----- ----- ----- -0.155 RESID 48 (T): ----- -0.257 0.552 1.792 0.083 ----- RESID 49 (N): -1.030 0.226 -1.053 1.466 0.722 -0.055 RESID 50 (I): -3.456 -0.118 ----- 0.958 1.626 -0.377 RESID 51 (N): 5.055 ----- 0.307 ----- ----- 1.314 RESID 52 (S): -1.845 -0.033 -1.278 -0.030 0.087 -0.443 RESID 53 (E): -1.056 0.093 0.392 -0.350 -0.063 0.011 RESID 54 (G): 2.342 ----- ----- -0.453 ----- 0.549 RESID 55 (F): ----- 0.069 1.035 -4.674 -3.745 ----- RESID 56 (R): -1.375 -0.426 0.359 -0.269 0.432 -0.504 RESID 57 (S): 3.996 ----- ----- ----- ----- -0.635 RESID 58 (L): ----- -0.331 -1.680 -0.460 -0.886 ----- RESID 59 (R): -3.043 0.070 -0.778 -1.079 0.413 -0.213 RESID 60 (E): 1.801 -0.514 0.688 1.186 -0.643 0.168 RESID 61 (G): 2.615 ----- -0.081 0.548 ----- 0.521 RESID 62 (E): -0.673 0.013 -0.431 0.787 0.414 0.269 RESID 63 (V): 0.464 0.044 0.042 1.155 -0.134 0.223 RESID 64 (V): 0.255 0.189 -0.798 -0.202 1.117 -0.305 RESID 65 (E): -1.164 0.117 0.183 -0.128 0.600 0.630 RESID 66 (F): -3.345 0.009 0.154 0.110 -0.329 0.434 RESID 67 (E): -0.800 -0.220 -0.574 0.464 0.316 -0.071 RESID 68 (V): -2.715 0.427 0.654 -0.705 1.990 0.317 RESID 69 (E): 0.467 -0.062 -0.362 1.135 0.054 0.204 RESID 70 (A): 1.060 -0.147 0.634 -0.085 -0.467 0.135 RESID 71 (G): -0.987 ----- ----- 0.330 ----- 0.340 RESID 72 (P): ----- 0.068 0.110 -0.238 0.191 ----- RESID 73 (D): -0.919 -0.022 -0.432 -0.545 -0.774 0.176 RESID 74 (G): -0.976 ----- 0.063 0.713 ----- 0.474 RESID 75 (R): -0.356 0.132 0.810 -0.541 0.018 -0.738 RESID 76 (S): 3.879 -0.259 -1.489 2.080 -0.233 0.368 RESID 77 (K): 1.294 0.411 -0.399 -0.398 0.703 0.523 RESID 78 (A): 0.756 -0.145 0.011 -0.269 -0.522 0.247 RESID 79 (V): -4.496 0.348 0.292 -1.606 0.117 1.515 RESID 80 (N): 4.624 0.005 1.236 0.236 -0.019 0.061 RESID 81 (V): 0.764 0.345 -0.126 0.865 -0.280 0.694 DATA CS_STAT_INFO N RMS: 3.269 ppm Count: 65 Average Difference: -0.280 +/- 3.282 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 76 Average Difference: -0.001 +/- 0.364 ppm DATA CS_STAT_INFO C RMS: 1.266 ppm Count: 62 Average Difference: 0.177 +/- 1.264 ppm DATA CS_STAT_INFO CA RMS: 1.165 ppm Count: 66 Average Difference: -0.256 +/- 1.146 ppm DATA CS_STAT_INFO CB RMS: 1.179 ppm Count: 55 Average Difference: -0.331 +/- 1.142 ppm DATA CS_STAT_INFO HN RMS: 0.497 ppm Count: 65 Average Difference: -0.196 +/- 0.460 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 12 (S): N 116.112 116.112 117.399 -1.287 RESID 12 (S): C 175.271 175.271 174.883 0.388 RESID 12 (S): CA 58.570 58.570 57.726 0.844 RESID 12 (S): CB 63.984 63.984 62.267 1.717 RESID 12 (S): H 8.422 8.422 8.342 0.080 RESID 13 (G): N 111.178 111.178 111.923 -0.745 RESID 13 (G): C 174.238 174.238 173.823 0.415 RESID 13 (G): CA 45.520 45.520 44.700 0.820 RESID 13 (G): H 8.537 8.537 7.999 0.538 RESID 14 (E): N 120.547 120.547 121.883 -1.336 RESID 14 (E): HA 4.267 4.267 4.255 0.012 RESID 14 (E): C 176.455 176.455 176.728 -0.273 RESID 14 (E): CA 56.753 56.753 56.709 0.044 RESID 14 (E): CB 30.464 30.464 29.968 0.496 RESID 14 (E): H 8.285 8.285 8.345 -0.060 RESID 15 (Q): N 121.185 121.185 121.767 -0.582 RESID 15 (Q): HA 4.349 4.349 4.207 0.142 RESID 15 (Q): C 175.494 175.494 175.273 0.221 RESID 15 (Q): CA 55.670 55.670 55.832 -0.162 RESID 15 (Q): CB 29.410 29.410 29.313 0.097 RESID 15 (Q): H 8.444 8.444 8.411 0.033 RESID 16 (L): N 123.934 123.934 122.890 1.044 RESID 16 (L): HA 4.341 4.341 4.622 -0.281 RESID 16 (L): C 176.942 176.942 175.564 1.378 RESID 16 (L): CA 55.504 55.504 54.451 1.053 RESID 16 (L): CB 42.519 42.519 41.635 0.884 RESID 16 (L): H 8.289 8.289 8.550 -0.261 RESID 17 (R): N 122.044 122.044 122.004 0.040 RESID 17 (R): HA 4.464 4.464 4.588 -0.124 RESID 17 (R): C 175.829 175.829 175.503 0.326 RESID 17 (R): CA 55.672 55.672 55.140 0.532 RESID 17 (R): CB 29.830 29.830 30.974 -1.144 RESID 17 (R): H 8.216 8.216 8.302 -0.086 RESID 18 (Q): N 122.488 122.488 124.092 -1.604 RESID 18 (Q): HA 4.334 4.334 4.454 -0.120 RESID 18 (Q): C 172.958 172.958 173.605 -0.647 RESID 18 (Q): CA 54.900 54.900 54.666 0.234 RESID 18 (Q): CB 32.620 32.620 32.339 0.281 RESID 18 (Q): H 8.573 8.573 7.880 0.693 RESID 19 (Q): N 116.301 116.301 120.474 -4.173 RESID 19 (Q): HA 5.378 5.378 5.381 -0.003 RESID 19 (Q): C 176.902 176.902 175.184 1.718 RESID 19 (Q): CA 54.215 54.215 54.508 -0.293 RESID 19 (Q): CB 34.638 34.638 33.602 1.036 RESID 19 (Q): H 8.146 8.146 8.334 -0.188 RESID 20 (G): N 109.745 109.745 109.587 0.158 RESID 20 (G): C 170.989 170.989 172.316 -1.327 RESID 20 (G): CA 45.935 45.935 44.261 1.674 RESID 20 (G): H 8.998 8.998 8.288 0.710 RESID 21 (T): N 112.645 112.645 113.770 -1.125 RESID 21 (T): HA 5.361 5.361 5.197 0.164 RESID 21 (T): C 174.553 174.553 176.048 -1.495 RESID 21 (T): CA 60.025 60.025 60.037 -0.012 RESID 21 (T): CB 71.720 71.720 71.963 -0.243 RESID 21 (T): H 8.312 8.312 8.335 -0.023 RESID 22 (V): N 125.915 125.915 121.666 4.249 RESID 22 (V): HA 3.649 3.649 3.815 -0.166 RESID 22 (V): C 175.553 175.553 177.791 -2.238 RESID 22 (V): CA 64.618 64.618 65.823 -1.205 RESID 22 (V): CB 31.621 31.621 31.494 0.127 RESID 22 (V): H 9.092 9.092 8.195 0.897 RESID 23 (K): N 135.790 135.790 118.707 17.083 RESID 23 (K): HA 4.301 4.301 4.016 0.285 RESID 23 (K): C 176.301 176.301 176.576 -0.275 RESID 23 (K): CA 58.610 58.610 58.637 -0.027 RESID 23 (K): CB 34.300 34.300 31.636 2.664 RESID 23 (K): H 9.276 9.276 8.463 0.813 RESID 24 (W): N 111.651 111.651 119.294 -7.643 RESID 24 (W): HA 4.623 4.623 4.868 -0.245 RESID 24 (W): C 173.628 173.628 174.523 -0.895 RESID 24 (W): CA 56.300 56.300 56.156 0.144 RESID 24 (W): CB 31.260 31.260 29.888 1.372 RESID 24 (W): H 7.455 7.455 7.660 -0.205 RESID 25 (F): N 121.305 121.305 120.099 1.206 RESID 25 (F): HA 4.285 4.285 4.891 -0.606 RESID 25 (F): C 172.354 172.354 174.177 -1.823 RESID 25 (F): CA 59.372 59.372 57.062 2.310 RESID 25 (F): CB 42.569 42.569 42.363 0.206 RESID 25 (F): H 9.074 9.074 8.205 0.869 RESID 26 (N): N 126.976 126.976 124.740 2.236 RESID 26 (N): HA 4.812 4.812 4.964 -0.152 RESID 26 (N): CA 51.412 51.412 52.408 -0.996 RESID 26 (N): CB 39.086 39.086 39.332 -0.246 RESID 26 (N): H 8.159 8.159 8.216 -0.057 RESID 27 (A): N 128.245 128.245 125.636 2.609 RESID 27 (A): HA 4.121 4.121 3.998 0.123 RESID 27 (A): C 179.031 179.031 178.829 0.202 RESID 27 (A): CA 54.425 54.425 55.322 -0.897 RESID 27 (A): CB 18.374 18.374 18.909 -0.535 RESID 27 (A): H 9.036 9.036 8.507 0.529 RESID 28 (T): N 113.994 113.994 114.014 -0.020 RESID 28 (T): HA 4.068 4.068 3.976 0.092 RESID 28 (T): C 176.084 176.084 176.261 -0.177 RESID 28 (T): CA 65.820 65.820 65.330 0.490 RESID 28 (T): CB 68.291 68.291 68.451 -0.160 RESID 28 (T): H 8.065 8.065 8.328 -0.263 RESID 29 (K): N 118.922 118.922 119.695 -0.773 RESID 29 (K): HA 4.256 4.256 4.289 -0.033 RESID 29 (K): C 177.201 177.201 177.014 0.187 RESID 29 (K): CA 56.888 56.888 56.946 -0.058 RESID 29 (K): CB 33.740 33.740 32.413 1.327 RESID 29 (K): H 7.446 7.446 8.098 -0.652 RESID 30 (G): N 107.601 107.601 105.946 1.655 RESID 30 (G): C 172.004 172.004 173.604 -1.600 RESID 30 (G): CA 46.404 46.404 44.944 1.460 RESID 30 (G): H 8.115 8.115 7.413 0.702 RESID 31 (F): N 112.488 112.488 119.298 -6.810 RESID 31 (F): HA 5.007 5.007 4.586 0.421 RESID 31 (F): CA 55.278 55.278 57.440 -2.162 RESID 31 (F): CB 42.388 42.388 41.064 1.324 RESID 31 (F): H 6.594 6.594 7.568 -0.974 RESID 32 (G): N 105.986 105.986 109.261 -3.275 RESID 32 (G): C 170.292 170.292 171.726 -1.434 RESID 32 (G): CA 45.369 45.369 43.151 2.218 RESID 32 (G): H 8.144 8.144 8.079 0.065 RESID 33 (F): N 115.319 115.319 115.893 -0.574 RESID 33 (F): HA 5.463 5.463 5.340 0.123 RESID 33 (F): C 175.037 175.037 175.175 -0.138 RESID 33 (F): CA 56.295 56.295 57.356 -1.061 RESID 33 (F): CB 44.792 44.792 43.996 0.796 RESID 33 (F): H 7.971 7.971 7.987 -0.016 RESID 34 (I): N 122.140 122.140 122.129 0.011 RESID 34 (I): HA 4.317 4.317 4.607 -0.290 RESID 34 (I): C 174.526 174.526 175.321 -0.795 RESID 34 (I): CA 59.797 59.797 59.779 0.018 RESID 34 (I): CB 42.583 42.583 40.258 2.325 RESID 34 (I): H 9.511 9.511 8.730 0.781 RESID 35 (T): N 126.580 126.580 122.768 3.812 RESID 35 (T): HA 5.143 5.143 5.239 -0.096 RESID 35 (T): CA 59.330 59.330 57.700 1.630 RESID 35 (T): CB 70.258 70.258 68.877 1.381 RESID 35 (T): H 9.416 9.416 8.837 0.579 RESID 36 (P): HA 4.599 4.599 4.703 -0.104 RESID 36 (P): C 177.390 177.390 178.012 -0.622 RESID 36 (P): CA 63.220 63.220 63.208 0.012 RESID 36 (P): CB 32.470 32.470 32.219 0.251 RESID 37 (G): N 112.033 112.033 111.558 0.475 RESID 37 (G): C 169.261 169.261 174.882 -5.621 RESID 37 (G): CA 46.457 46.457 44.987 1.470 RESID 37 (G): H 9.349 9.349 8.662 0.687 RESID 38 (G): N 109.050 109.050 109.539 -0.489 RESID 38 (G): C 175.177 175.177 175.183 -0.006 RESID 38 (G): H 8.756 8.756 7.718 1.038 RESID 39 (G): N 107.730 107.730 107.349 0.381 RESID 39 (G): C 173.870 173.870 174.785 -0.915 RESID 39 (G): CA 44.258 44.258 45.113 -0.855 RESID 39 (G): H 7.725 7.725 8.280 -0.555 RESID 40 (G): N 107.183 107.183 108.013 -0.830 RESID 40 (G): C 173.067 173.067 173.995 -0.928 RESID 40 (G): CA 43.760 43.760 45.360 -1.600 RESID 40 (G): H 8.096 8.096 8.089 0.007 RESID 41 (E): N 119.455 119.455 123.285 -3.830 RESID 41 (E): HA 4.178 4.178 4.116 0.062 RESID 41 (E): C 175.900 175.900 174.773 1.127 RESID 41 (E): CA 56.377 56.377 56.956 -0.580 RESID 41 (E): CB 30.600 30.600 30.206 0.394 RESID 41 (E): H 8.199 8.199 8.432 -0.233 RESID 42 (D): N 119.784 119.784 122.970 -3.186 RESID 42 (D): HA 4.857 4.857 5.064 -0.207 RESID 42 (D): C 176.474 176.474 175.662 0.812 RESID 42 (D): CA 55.441 55.441 53.306 2.135 RESID 42 (D): CB 41.488 41.488 42.309 -0.820 RESID 42 (D): H 8.277 8.277 8.357 -0.080 RESID 43 (L): N 122.515 122.515 121.337 1.178 RESID 43 (L): HA 4.687 4.687 4.860 -0.173 RESID 43 (L): C 175.759 175.759 176.181 -0.422 RESID 43 (L): CA 53.304 53.304 53.487 -0.183 RESID 43 (L): CB 45.449 45.449 46.299 -0.850 RESID 43 (L): H 9.423 9.423 8.607 0.816 RESID 44 (F): N 125.962 125.962 120.584 5.378 RESID 44 (F): HA 3.922 3.922 4.967 -1.045 RESID 44 (F): C 172.844 172.844 174.356 -1.512 RESID 44 (F): CA 57.880 57.880 56.865 1.014 RESID 44 (F): CB 40.350 40.350 40.007 0.343 RESID 44 (F): H 8.465 8.465 8.483 -0.018 RESID 45 (V): N 123.552 123.552 124.172 -0.620 RESID 45 (V): HA 4.657 4.657 4.254 0.403 RESID 45 (V): C 177.433 177.433 173.273 4.160 RESID 45 (V): CA 58.460 58.460 60.332 -1.872 RESID 45 (V): CB 34.884 34.884 36.147 -1.263 RESID 45 (V): H 7.715 7.715 8.148 -0.433 RESID 46 (H): N 127.300 127.300 123.004 4.296 RESID 46 (H): HA 4.825 4.825 4.750 0.075 RESID 46 (H): C 176.469 176.469 174.227 2.242 RESID 46 (H): CA 55.929 55.929 52.943 2.986 RESID 46 (H): CB 34.399 34.399 31.529 2.870 RESID 46 (H): H 9.104 9.104 7.918 1.186 RESID 47 (Q): N 125.105 125.105 123.356 1.749 RESID 47 (Q): H 8.352 8.352 8.626 -0.274 RESID 48 (T): HA 4.310 4.310 4.432 -0.122 RESID 48 (T): C 175.568 175.568 174.866 0.702 RESID 48 (T): CA 64.770 64.770 62.897 1.873 RESID 48 (T): CB 70.054 70.054 69.610 0.444 RESID 49 (N): N 118.142 118.142 118.582 -0.440 RESID 49 (N): HA 5.160 5.160 4.889 0.271 RESID 49 (N): C 172.914 172.914 173.207 -0.293 RESID 49 (N): CA 54.351 54.351 52.880 1.471 RESID 49 (N): CB 40.527 40.527 40.036 0.491 RESID 49 (N): H 8.452 8.452 8.410 0.042 RESID 50 (I): N 119.226 119.226 120.367 -1.141 RESID 50 (I): HA 4.112 4.112 4.216 -0.104 RESID 50 (I): CA 61.606 61.606 60.318 1.288 RESID 50 (I): CB 38.362 38.362 36.912 1.450 RESID 50 (I): H 7.354 7.354 7.869 -0.515 RESID 51 (N): N 128.460 128.460 122.204 6.256 RESID 51 (N): C 174.614 174.614 173.950 0.664 RESID 51 (N): H 9.266 9.266 8.071 1.195 RESID 52 (S): N 117.246 117.246 115.377 1.869 RESID 52 (S): HA 4.413 4.413 4.612 -0.199 RESID 52 (S): C 174.139 174.139 174.728 -0.589 RESID 52 (S): CA 58.378 58.378 57.212 1.166 RESID 52 (S): CB 64.371 64.371 64.157 0.214 RESID 52 (S): H 7.973 7.973 8.453 -0.480 RESID 53 (E): N 123.628 123.628 124.796 -1.168 RESID 53 (E): HA 4.298 4.298 4.326 -0.028 RESID 53 (E): C 176.960 176.960 176.785 0.175 RESID 53 (E): CA 57.270 57.270 57.252 0.019 RESID 53 (E): CB 29.861 29.861 29.891 -0.030 RESID 53 (E): H 8.641 8.641 8.717 -0.076 RESID 54 (G): N 110.282 110.282 108.400 1.882 RESID 54 (G): CA 44.600 44.600 45.107 -0.507 RESID 54 (G): H 8.225 8.225 7.837 0.388 RESID 55 (F): HA 4.820 4.820 4.675 0.145 RESID 55 (F): C 175.836 175.836 174.433 1.403 RESID 55 (F): CA 52.690 52.690 57.294 -4.604 RESID 55 (F): CB 38.095 38.095 42.048 -3.953 RESID 56 (R): N 120.907 120.907 121.816 -0.909 RESID 56 (R): HA 4.264 4.264 4.629 -0.365 RESID 56 (R): C 175.618 175.618 175.363 0.255 RESID 56 (R): CA 55.510 55.510 55.798 -0.288 RESID 56 (R): CB 32.020 32.020 31.830 0.190 RESID 56 (R): H 8.153 8.153 8.660 -0.507 RESID 57 (S): N 123.117 123.117 120.172 2.945 RESID 57 (S): H 7.834 7.834 8.554 -0.720 RESID 58 (L): HA 4.280 4.280 4.868 -0.588 RESID 58 (L): C 174.842 174.842 176.024 -1.182 RESID 58 (L): CA 53.760 53.760 54.690 -0.930 RESID 58 (L): CB 42.580 42.580 43.862 -1.282 RESID 59 (R): N 119.557 119.557 120.463 -0.906 RESID 59 (R): HA 4.585 4.585 4.605 -0.020 RESID 59 (R): C 175.256 175.256 175.438 -0.182 RESID 59 (R): CA 54.112 54.112 54.692 -0.580 RESID 59 (R): CB 32.970 32.970 32.973 -0.003 RESID 59 (R): H 8.529 8.529 8.596 -0.067 RESID 60 (E): N 121.597 121.597 119.820 1.777 RESID 60 (E): HA 3.581 3.581 4.079 -0.498 RESID 60 (E): C 177.281 177.281 176.656 0.625 RESID 60 (E): CA 58.301 58.301 57.497 0.804 RESID 60 (E): CB 29.261 29.261 29.807 -0.546 RESID 60 (E): H 8.691 8.691 8.588 0.103 RESID 61 (G): N 113.554 113.554 111.563 1.991 RESID 61 (G): C 174.068 174.068 174.188 -0.120 RESID 61 (G): CA 45.243 45.243 44.626 0.617 RESID 61 (G): H 9.151 9.151 8.613 0.538 RESID 62 (E): N 121.639 121.639 122.363 -0.724 RESID 62 (E): HA 4.204 4.204 4.257 -0.053 RESID 62 (E): C 175.439 175.439 175.806 -0.367 RESID 62 (E): CA 57.342 57.342 56.679 0.663 RESID 62 (E): CB 30.925 30.925 30.658 0.267 RESID 62 (E): H 7.889 7.889 7.671 0.218 RESID 63 (V): N 125.003 125.003 125.578 -0.575 RESID 63 (V): HA 4.748 4.748 4.774 -0.026 RESID 63 (V): C 176.639 176.639 175.703 0.936 RESID 63 (V): CA 62.631 62.631 60.747 1.884 RESID 63 (V): CB 32.357 32.357 32.781 -0.424 RESID 63 (V): H 8.477 8.477 8.212 0.265 RESID 64 (V): N 120.113 120.113 123.197 -3.084 RESID 64 (V): HA 5.004 5.004 4.814 0.190 RESID 64 (V): C 173.790 173.790 173.945 -0.155 RESID 64 (V): CA 58.609 58.609 59.728 -1.119 RESID 64 (V): CB 36.360 36.360 34.910 1.450 RESID 64 (V): H 8.686 8.686 9.047 -0.361 RESID 65 (E): N 120.433 120.433 121.233 -0.800 RESID 65 (E): HA 5.447 5.447 5.375 0.072 RESID 65 (E): C 175.584 175.584 175.068 0.516 RESID 65 (E): CA 54.390 54.390 54.226 0.164 RESID 65 (E): CB 34.003 34.003 33.852 0.151 RESID 65 (E): H 9.003 9.003 8.898 0.105 RESID 66 (F): N 116.104 116.104 119.848 -3.744 RESID 66 (F): HA 5.061 5.061 5.070 -0.009 RESID 66 (F): C 173.001 173.001 172.871 0.130 RESID 66 (F): CA 56.857 56.857 56.657 0.200 RESID 66 (F): CB 41.432 41.432 41.681 -0.249 RESID 66 (F): H 8.172 8.172 7.745 0.427 RESID 67 (E): N 117.574 117.574 118.346 -0.772 RESID 67 (E): HA 4.872 4.872 5.207 -0.335 RESID 67 (E): C 175.327 175.327 175.603 -0.276 RESID 67 (E): CA 54.641 54.641 53.963 0.678 RESID 67 (E): CB 33.020 33.020 33.163 -0.143 RESID 67 (E): H 8.668 8.668 8.557 0.111 RESID 68 (V): N 120.881 120.881 123.027 -2.146 RESID 68 (V): HA 5.012 5.012 3.990 1.022 RESID 68 (V): C 176.140 176.140 175.884 0.256 RESID 68 (V): CA 62.338 62.338 63.981 -1.643 RESID 68 (V): CB 34.006 34.006 31.950 2.056 RESID 68 (V): H 8.748 8.748 8.594 0.154 RESID 69 (E): N 128.110 128.110 128.772 -0.662 RESID 69 (E): HA 4.705 4.705 4.689 0.016 RESID 69 (E): C 174.573 174.573 174.611 -0.038 RESID 69 (E): CA 54.953 54.953 54.116 0.837 RESID 69 (E): CB 34.290 34.290 33.870 0.420 RESID 69 (E): H 9.070 9.070 8.862 0.208 RESID 70 (A): N 127.944 127.944 126.445 1.499 RESID 70 (A): HA 5.004 5.004 5.160 -0.156 RESID 70 (A): C 178.073 178.073 177.434 0.639 RESID 70 (A): CA 50.959 50.959 50.783 0.176 RESID 70 (A): CB 19.489 19.489 20.012 -0.523 RESID 70 (A): H 8.671 8.671 8.500 0.171 RESID 71 (G): N 110.340 110.340 111.570 -1.230 RESID 71 (G): CA 44.016 44.016 43.793 0.223 RESID 71 (G): H 8.445 8.445 8.122 0.323 RESID 72 (P): HA 4.417 4.417 4.335 0.082 RESID 72 (P): C 176.835 176.835 177.114 -0.279 RESID 72 (P): CA 64.160 64.160 64.561 -0.401 RESID 72 (P): CB 31.880 31.880 31.783 0.097 RESID 73 (D): N 116.498 116.498 117.575 -1.077 RESID 73 (D): HA 4.515 4.515 4.549 -0.034 RESID 73 (D): C 176.775 176.775 177.184 -0.409 RESID 73 (D): CA 53.547 53.547 54.181 -0.634 RESID 73 (D): CB 40.234 40.234 41.075 -0.841 RESID 73 (D): H 8.248 8.248 8.142 0.106 RESID 74 (G): N 107.369 107.369 107.649 -0.280 RESID 74 (G): C 174.331 174.331 173.657 0.674 RESID 74 (G): CA 45.578 45.578 44.863 0.715 RESID 74 (G): H 8.153 8.153 7.592 0.561 RESID 75 (R): N 120.942 120.942 120.251 0.691 RESID 75 (R): HA 4.542 4.542 4.487 0.055 RESID 75 (R): C 176.652 176.652 175.300 1.352 RESID 75 (R): CA 55.658 55.658 55.898 -0.239 RESID 75 (R): CB 30.909 30.909 30.821 0.088 RESID 75 (R): H 7.670 7.670 8.075 -0.405 RESID 76 (S): N 120.181 120.181 117.147 3.034 RESID 76 (S): HA 5.035 5.035 5.465 -0.430 RESID 76 (S): C 172.816 172.816 174.446 -1.630 RESID 76 (S): CA 59.080 59.080 57.033 2.047 RESID 76 (S): CB 64.850 64.850 65.102 -0.252 RESID 76 (S): H 8.808 8.808 8.440 0.368 RESID 77 (K): N 121.202 121.202 120.188 1.014 RESID 77 (K): HA 5.174 5.174 4.684 0.490 RESID 77 (K): C 173.706 173.706 174.161 -0.455 RESID 77 (K): CA 54.599 54.599 55.438 -0.839 RESID 77 (K): CB 36.035 36.035 35.465 0.570 RESID 77 (K): H 8.982 8.982 8.886 0.096 RESID 78 (A): N 124.064 124.064 125.151 -1.087 RESID 78 (A): HA 5.004 5.004 4.955 0.049 RESID 78 (A): C 175.979 175.979 176.469 -0.490 RESID 78 (A): CA 50.445 50.445 51.122 -0.677 RESID 78 (A): CB 20.136 20.136 19.474 0.662 RESID 78 (A): H 8.706 8.706 8.474 0.232 RESID 79 (V): N 113.264 113.264 116.773 -3.509 RESID 79 (V): HA 4.843 4.843 4.423 0.420 RESID 79 (V): C 174.744 174.744 174.337 0.407 RESID 79 (V): CA 59.073 59.073 59.658 -0.585 RESID 79 (V): CB 35.596 35.596 36.008 -0.412 RESID 79 (V): H 9.165 9.165 7.602 1.563 RESID 80 (N): N 120.084 120.084 116.392 3.692 RESID 80 (N): HA 4.356 4.356 4.343 0.013 RESID 80 (N): C 175.391 175.391 174.056 1.335 RESID 80 (N): CA 53.734 53.734 54.059 -0.326 RESID 80 (N): CB 37.121 37.121 37.036 0.084 RESID 80 (N): H 8.923 8.923 8.712 0.211 RESID 81 (V): N 119.178 119.178 118.250 0.928 RESID 81 (V): HA 4.747 4.747 4.417 0.330 RESID 81 (V): C 176.340 176.340 175.450 0.890 RESID 81 (V): CA 63.160 63.160 62.609 0.551 RESID 81 (V): CB 32.130 32.130 32.703 -0.573 RESID 81 (V): H 8.282 8.282 7.778 0.504 N HA C CA CB H RESID 13 (G): -0.745 ----- 0.415 0.820 ----- 0.538 RESID 14 (E): -1.336 0.012 -0.273 0.044 0.496 -0.060 RESID 15 (Q): -0.582 0.142 0.221 -0.162 0.097 0.033 RESID 16 (L): 1.044 -0.281 1.378 1.053 0.884 -0.261 RESID 17 (R): 0.040 -0.124 0.326 0.532 -1.144 -0.086 RESID 18 (Q): -1.604 -0.120 -0.647 0.234 0.281 0.693 RESID 19 (Q): -4.173 -0.003 1.718 -0.293 1.036 -0.188 RESID 20 (G): 0.158 ----- -1.327 1.674 ----- 0.710 RESID 21 (T): -1.125 0.164 -1.495 -0.012 -0.243 -0.023 RESID 22 (V): 4.249 -0.166 -2.238 -1.205 0.127 0.897 RESID 23 (K): 17.083 0.285 -0.275 -0.027 2.664 0.813 RESID 24 (W): -7.643 -0.245 -0.895 0.144 1.372 -0.205 RESID 25 (F): 1.206 -0.606 -1.823 2.310 0.206 0.869 RESID 26 (N): 2.236 -0.152 ----- -0.996 -0.246 -0.057 RESID 27 (A): 2.609 0.123 0.202 -0.897 -0.535 0.529 RESID 28 (T): -0.020 0.092 -0.177 0.490 -0.160 -0.263 RESID 29 (K): -0.773 -0.033 0.187 -0.058 1.327 -0.652 RESID 30 (G): 1.655 ----- -1.600 1.460 ----- 0.702 RESID 31 (F): -6.810 0.421 ----- -2.162 1.324 -0.974 RESID 32 (G): -3.275 ----- -1.434 2.218 ----- 0.065 RESID 33 (F): -0.574 0.123 -0.138 -1.061 0.796 -0.016 RESID 34 (I): 0.011 -0.290 -0.795 0.018 2.325 0.781 RESID 35 (T): 3.812 -0.096 ----- 1.630 1.381 0.579 RESID 36 (P): ----- -0.104 -0.622 0.012 0.251 ----- RESID 37 (G): 0.475 ----- -5.621 1.470 ----- 0.687 RESID 38 (G): -0.489 ----- -0.006 ----- ----- 1.038 RESID 39 (G): 0.381 ----- -0.915 -0.855 ----- -0.555 RESID 40 (G): -0.830 ----- -0.928 -1.600 ----- 0.007 RESID 41 (E): -3.830 0.062 1.127 -0.580 0.394 -0.233 RESID 42 (D): -3.186 -0.207 0.812 2.135 -0.820 -0.080 RESID 43 (L): 1.178 -0.173 -0.422 -0.183 -0.850 0.816 RESID 44 (F): 5.378 -1.045 -1.512 1.014 0.343 -0.018 RESID 45 (V): -0.620 0.403 4.160 -1.872 -1.263 -0.433 RESID 46 (H): 4.296 0.075 2.242 2.986 2.870 1.186 RESID 47 (Q): 1.749 ----- ----- ----- ----- -0.274 RESID 48 (T): ----- -0.122 0.702 1.873 0.444 ----- RESID 49 (N): -0.440 0.271 -0.293 1.471 0.491 0.042 RESID 50 (I): -1.141 -0.104 ----- 1.288 1.450 -0.515 RESID 51 (N): 6.256 ----- 0.664 ----- ----- 1.195 RESID 52 (S): 1.869 -0.199 -0.589 1.166 0.214 -0.480 RESID 53 (E): -1.168 -0.028 0.175 0.019 -0.030 -0.076 RESID 54 (G): 1.882 ----- ----- -0.507 ----- 0.388 RESID 55 (F): ----- 0.145 1.403 -4.604 -3.953 ----- RESID 56 (R): -0.909 -0.365 0.255 -0.288 0.190 -0.507 RESID 57 (S): 2.945 ----- ----- ----- ----- -0.720 RESID 58 (L): ----- -0.588 -1.182 -0.930 -1.282 ----- RESID 59 (R): -0.906 -0.020 -0.182 -0.580 -0.003 -0.067 RESID 60 (E): 1.777 -0.498 0.625 0.804 -0.546 0.103 RESID 61 (G): 1.991 ----- -0.120 0.617 ----- 0.538 RESID 62 (E): -0.724 -0.053 -0.367 0.663 0.267 0.218 RESID 63 (V): -0.575 -0.026 0.936 1.884 -0.424 0.265 RESID 64 (V): -3.084 0.190 -0.155 -1.119 1.450 -0.361 RESID 65 (E): -0.800 0.072 0.516 0.164 0.151 0.105 RESID 66 (F): -3.744 -0.009 0.130 0.200 -0.249 0.427 RESID 67 (E): -0.772 -0.335 -0.276 0.678 -0.143 0.111 RESID 68 (V): -2.146 1.022 0.256 -1.643 2.056 0.154 RESID 69 (E): -0.662 0.016 -0.038 0.837 0.420 0.208 RESID 70 (A): 1.499 -0.156 0.639 0.176 -0.523 0.171 RESID 71 (G): -1.230 ----- ----- 0.223 ----- 0.323 RESID 72 (P): ----- 0.082 -0.279 -0.401 0.097 ----- RESID 73 (D): -1.077 -0.034 -0.409 -0.634 -0.841 0.106 RESID 74 (G): -0.280 ----- 0.674 0.715 ----- 0.561 RESID 75 (R): 0.691 0.055 1.352 -0.239 0.088 -0.405 RESID 76 (S): 3.034 -0.430 -1.630 2.047 -0.252 0.368 RESID 77 (K): 1.014 0.490 -0.455 -0.839 0.570 0.096 RESID 78 (A): -1.087 0.049 -0.490 -0.677 0.662 0.232 RESID 79 (V): -3.509 0.420 0.407 -0.585 -0.412 1.563 RESID 80 (N): 3.692 0.013 1.335 -0.326 0.084 0.211 RESID 81 (V): 0.928 0.330 0.890 0.551 -0.573 0.504 DATA CS_STAT_INFO N RMS: 3.288 ppm Count: 65 Average Difference: -0.184 +/- 3.308 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 76 Average Difference: -0.020 +/- 0.367 ppm DATA CS_STAT_INFO C RMS: 1.272 ppm Count: 62 Average Difference: 0.088 +/- 1.279 ppm DATA CS_STAT_INFO CA RMS: 1.248 ppm Count: 66 Average Difference: -0.169 +/- 1.247 ppm DATA CS_STAT_INFO CB RMS: 1.115 ppm Count: 55 Average Difference: -0.255 +/- 1.095 ppm DATA CS_STAT_INFO HN RMS: 0.531 ppm Count: 65 Average Difference: -0.175 +/- 0.505 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 12 (S): N 116.112 116.112 115.544 0.568 RESID 12 (S): C 175.271 175.271 174.331 0.940 RESID 12 (S): CA 58.570 58.570 58.140 0.430 RESID 12 (S): CB 63.984 63.984 63.984 0.000 RESID 12 (S): H 8.422 8.422 7.803 0.619 RESID 13 (G): N 111.178 111.178 110.973 0.205 RESID 13 (G): C 174.238 174.238 174.204 0.034 RESID 13 (G): CA 45.520 45.520 44.791 0.729 RESID 13 (G): H 8.537 8.537 8.751 -0.214 RESID 14 (E): N 120.547 120.547 121.806 -1.259 RESID 14 (E): HA 4.267 4.267 4.361 -0.094 RESID 14 (E): C 176.455 176.455 176.298 0.157 RESID 14 (E): CA 56.753 56.753 56.236 0.516 RESID 14 (E): CB 30.464 30.464 30.078 0.386 RESID 14 (E): H 8.285 8.285 8.590 -0.305 RESID 15 (Q): N 121.185 121.185 117.696 3.489 RESID 15 (Q): HA 4.349 4.349 4.530 -0.181 RESID 15 (Q): C 175.494 175.494 175.218 0.276 RESID 15 (Q): CA 55.670 55.670 55.228 0.442 RESID 15 (Q): CB 29.410 29.410 29.788 -0.378 RESID 15 (Q): H 8.444 8.444 8.435 0.009 RESID 16 (L): N 123.934 123.934 125.179 -1.245 RESID 16 (L): HA 4.341 4.341 4.518 -0.177 RESID 16 (L): C 176.942 176.942 175.606 1.336 RESID 16 (L): CA 55.504 55.504 54.227 1.277 RESID 16 (L): CB 42.519 42.519 40.593 1.926 RESID 16 (L): H 8.289 8.289 8.615 -0.326 RESID 17 (R): N 122.044 122.044 120.761 1.283 RESID 17 (R): HA 4.464 4.464 4.558 -0.094 RESID 17 (R): C 175.829 175.829 175.803 0.026 RESID 17 (R): CA 55.672 55.672 54.574 1.098 RESID 17 (R): CB 29.830 29.830 30.404 -0.574 RESID 17 (R): H 8.216 8.216 8.161 0.055 RESID 18 (Q): N 122.488 122.488 124.202 -1.714 RESID 18 (Q): HA 4.334 4.334 4.495 -0.161 RESID 18 (Q): C 172.958 172.958 173.545 -0.587 RESID 18 (Q): CA 54.900 54.900 53.843 1.058 RESID 18 (Q): CB 32.620 32.620 31.799 0.821 RESID 18 (Q): H 8.573 8.573 7.964 0.609 RESID 19 (Q): N 116.301 116.301 118.774 -2.473 RESID 19 (Q): HA 5.378 5.378 5.502 -0.124 RESID 19 (Q): C 176.902 176.902 174.395 2.507 RESID 19 (Q): CA 54.215 54.215 53.900 0.315 RESID 19 (Q): CB 34.638 34.638 32.863 1.775 RESID 19 (Q): H 8.146 8.146 8.311 -0.165 RESID 20 (G): N 109.745 109.745 109.818 -0.073 RESID 20 (G): C 170.989 170.989 173.106 -2.117 RESID 20 (G): CA 45.935 45.935 44.485 1.450 RESID 20 (G): H 8.998 8.998 8.313 0.685 RESID 21 (T): N 112.645 112.645 115.422 -2.777 RESID 21 (T): HA 5.361 5.361 5.226 0.135 RESID 21 (T): C 174.553 174.553 176.100 -1.547 RESID 21 (T): CA 60.025 60.025 60.077 -0.052 RESID 21 (T): CB 71.720 71.720 71.150 0.570 RESID 21 (T): H 8.312 8.312 7.953 0.359 RESID 22 (V): N 125.915 125.915 121.152 4.763 RESID 22 (V): HA 3.649 3.649 3.915 -0.266 RESID 22 (V): C 175.553 175.553 177.929 -2.376 RESID 22 (V): CA 64.618 64.618 65.510 -0.892 RESID 22 (V): CB 31.621 31.621 31.852 -0.231 RESID 22 (V): H 9.092 9.092 8.381 0.711 RESID 23 (K): N 135.790 135.790 121.069 14.721 RESID 23 (K): HA 4.301 4.301 4.097 0.204 RESID 23 (K): C 176.301 176.301 176.633 -0.332 RESID 23 (K): CA 58.610 58.610 58.942 -0.332 RESID 23 (K): CB 34.300 34.300 32.237 2.062 RESID 23 (K): H 9.276 9.276 8.566 0.710 RESID 24 (W): N 111.651 111.651 118.487 -6.836 RESID 24 (W): HA 4.623 4.623 4.811 -0.188 RESID 24 (W): C 173.628 173.628 174.835 -1.207 RESID 24 (W): CA 56.300 56.300 56.071 0.229 RESID 24 (W): CB 31.260 31.260 29.626 1.634 RESID 24 (W): H 7.455 7.455 7.727 -0.272 RESID 25 (F): N 121.305 121.305 120.437 0.868 RESID 25 (F): HA 4.285 4.285 4.748 -0.463 RESID 25 (F): C 172.354 172.354 174.307 -1.953 RESID 25 (F): CA 59.372 59.372 56.874 2.498 RESID 25 (F): CB 42.569 42.569 42.369 0.200 RESID 25 (F): H 9.074 9.074 8.013 1.061 RESID 26 (N): N 126.976 126.976 123.421 3.555 RESID 26 (N): HA 4.812 4.812 4.794 0.018 RESID 26 (N): CA 51.412 51.412 52.181 -0.769 RESID 26 (N): CB 39.086 39.086 39.519 -0.433 RESID 26 (N): H 8.159 8.159 7.941 0.218 RESID 27 (A): N 128.245 128.245 127.009 1.236 RESID 27 (A): HA 4.121 4.121 4.046 0.075 RESID 27 (A): C 179.031 179.031 178.664 0.367 RESID 27 (A): CA 54.425 54.425 54.920 -0.495 RESID 27 (A): CB 18.374 18.374 19.171 -0.797 RESID 27 (A): H 9.036 9.036 8.466 0.570 RESID 28 (T): N 113.994 113.994 113.579 0.415 RESID 28 (T): HA 4.068 4.068 3.966 0.102 RESID 28 (T): C 176.084 176.084 175.757 0.327 RESID 28 (T): CA 65.820 65.820 65.069 0.751 RESID 28 (T): CB 68.291 68.291 68.147 0.144 RESID 28 (T): H 8.065 8.065 8.110 -0.045 RESID 29 (K): N 118.922 118.922 118.833 0.089 RESID 29 (K): HA 4.256 4.256 4.242 0.014 RESID 29 (K): C 177.201 177.201 176.848 0.353 RESID 29 (K): CA 56.888 56.888 56.373 0.515 RESID 29 (K): CB 33.740 33.740 31.915 1.825 RESID 29 (K): H 7.446 7.446 7.875 -0.429 RESID 30 (G): N 107.601 107.601 107.826 -0.225 RESID 30 (G): C 172.004 172.004 173.236 -1.232 RESID 30 (G): CA 46.404 46.404 45.168 1.236 RESID 30 (G): H 8.115 8.115 7.836 0.279 RESID 31 (F): N 112.488 112.488 114.857 -2.369 RESID 31 (F): HA 5.007 5.007 4.437 0.570 RESID 31 (F): CA 55.278 55.278 56.481 -1.203 RESID 31 (F): CB 42.388 42.388 39.560 2.828 RESID 31 (F): H 6.594 6.594 7.392 -0.798 RESID 32 (G): N 105.986 105.986 108.422 -2.436 RESID 32 (G): C 170.292 170.292 171.615 -1.323 RESID 32 (G): CA 45.369 45.369 43.291 2.078 RESID 32 (G): H 8.144 8.144 7.510 0.634 RESID 33 (F): N 115.319 115.319 116.099 -0.780 RESID 33 (F): HA 5.463 5.463 5.385 0.078 RESID 33 (F): C 175.037 175.037 175.006 0.031 RESID 33 (F): CA 56.295 56.295 57.514 -1.219 RESID 33 (F): CB 44.792 44.792 44.299 0.493 RESID 33 (F): H 7.971 7.971 8.065 -0.094 RESID 34 (I): N 122.140 122.140 121.306 0.834 RESID 34 (I): HA 4.317 4.317 4.662 -0.345 RESID 34 (I): C 174.526 174.526 175.536 -1.010 RESID 34 (I): CA 59.797 59.797 59.561 0.236 RESID 34 (I): CB 42.583 42.583 40.572 2.011 RESID 34 (I): H 9.511 9.511 9.008 0.503 RESID 35 (T): N 126.580 126.580 119.022 7.558 RESID 35 (T): HA 5.143 5.143 5.265 -0.122 RESID 35 (T): CA 59.330 59.330 58.302 1.028 RESID 35 (T): CB 70.258 70.258 68.757 1.501 RESID 35 (T): H 9.416 9.416 8.682 0.734 RESID 36 (P): HA 4.599 4.599 4.584 0.015 RESID 36 (P): C 177.390 177.390 177.670 -0.280 RESID 36 (P): CA 63.220 63.220 63.452 -0.232 RESID 36 (P): CB 32.470 32.470 31.816 0.655 RESID 37 (G): N 112.033 112.033 110.818 1.215 RESID 37 (G): C 169.261 169.261 174.523 -5.262 RESID 37 (G): CA 46.457 46.457 44.623 1.834 RESID 37 (G): H 9.349 9.349 8.676 0.673 RESID 38 (G): N 109.050 109.050 108.949 0.101 RESID 38 (G): C 175.177 175.177 174.656 0.521 RESID 38 (G): H 8.756 8.756 7.743 1.013 RESID 39 (G): N 107.730 107.730 107.737 -0.007 RESID 39 (G): C 173.870 173.870 174.273 -0.403 RESID 39 (G): CA 44.258 44.258 44.437 -0.179 RESID 39 (G): H 7.725 7.725 7.699 0.026 RESID 40 (G): N 107.183 107.183 111.917 -4.734 RESID 40 (G): C 173.067 173.067 173.982 -0.915 RESID 40 (G): CA 43.760 43.760 44.925 -1.165 RESID 40 (G): H 8.096 8.096 8.292 -0.196 RESID 41 (E): N 119.455 119.455 122.332 -2.877 RESID 41 (E): HA 4.178 4.178 4.607 -0.429 RESID 41 (E): C 175.900 175.900 174.496 1.404 RESID 41 (E): CA 56.377 56.377 55.143 1.234 RESID 41 (E): CB 30.600 30.600 31.967 -1.367 RESID 41 (E): H 8.199 8.199 8.232 -0.033 RESID 42 (D): N 119.784 119.784 121.951 -2.167 RESID 42 (D): HA 4.857 4.857 4.958 -0.101 RESID 42 (D): C 176.474 176.474 175.083 1.391 RESID 42 (D): CA 55.441 55.441 52.894 2.547 RESID 42 (D): CB 41.488 41.488 41.928 -0.440 RESID 42 (D): H 8.277 8.277 8.294 -0.017 RESID 43 (L): N 122.515 122.515 120.529 1.986 RESID 43 (L): HA 4.687 4.687 4.870 -0.183 RESID 43 (L): C 175.759 175.759 176.319 -0.560 RESID 43 (L): CA 53.304 53.304 53.515 -0.211 RESID 43 (L): CB 45.449 45.449 46.351 -0.902 RESID 43 (L): H 9.423 9.423 8.567 0.856 RESID 44 (F): N 125.962 125.962 120.541 5.421 RESID 44 (F): HA 3.922 3.922 5.064 -1.142 RESID 44 (F): C 172.844 172.844 174.692 -1.848 RESID 44 (F): CA 57.880 57.880 56.822 1.058 RESID 44 (F): CB 40.350 40.350 39.911 0.439 RESID 44 (F): H 8.465 8.465 8.494 -0.029 RESID 45 (V): N 123.552 123.552 124.001 -0.449 RESID 45 (V): HA 4.657 4.657 4.421 0.236 RESID 45 (V): C 177.433 177.433 173.845 3.588 RESID 45 (V): CA 58.460 58.460 60.679 -2.219 RESID 45 (V): CB 34.884 34.884 35.486 -0.602 RESID 45 (V): H 7.715 7.715 7.960 -0.245 RESID 46 (H): N 127.300 127.300 125.090 2.210 RESID 46 (H): HA 4.825 4.825 4.949 -0.124 RESID 46 (H): C 176.469 176.469 174.625 1.844 RESID 46 (H): CA 55.929 55.929 55.031 0.898 RESID 46 (H): CB 34.399 34.399 32.463 1.936 RESID 46 (H): H 9.104 9.104 8.666 0.438 RESID 47 (Q): N 125.105 125.105 122.016 3.089 RESID 47 (Q): H 8.352 8.352 8.773 -0.421 RESID 48 (T): HA 4.310 4.310 4.429 -0.119 RESID 48 (T): C 175.568 175.568 175.036 0.532 RESID 48 (T): CA 64.770 64.770 62.965 1.805 RESID 48 (T): CB 70.054 70.054 69.231 0.823 RESID 49 (N): N 118.142 118.142 118.536 -0.394 RESID 49 (N): HA 5.160 5.160 4.818 0.342 RESID 49 (N): C 172.914 172.914 174.363 -1.449 RESID 49 (N): CA 54.351 54.351 53.431 0.920 RESID 49 (N): CB 40.527 40.527 39.665 0.862 RESID 49 (N): H 8.452 8.452 8.437 0.015 RESID 50 (I): N 119.226 119.226 121.392 -2.166 RESID 50 (I): HA 4.112 4.112 3.858 0.254 RESID 50 (I): CA 61.606 61.606 62.648 -1.042 RESID 50 (I): CB 38.362 38.362 36.078 2.284 RESID 50 (I): H 7.354 7.354 8.061 -0.707 RESID 51 (N): N 128.460 128.460 123.975 4.485 RESID 51 (N): C 174.614 174.614 173.669 0.945 RESID 51 (N): H 9.266 9.266 8.007 1.259 RESID 52 (S): N 117.246 117.246 115.077 2.169 RESID 52 (S): HA 4.413 4.413 4.795 -0.382 RESID 52 (S): C 174.139 174.139 174.576 -0.437 RESID 52 (S): CA 58.378 58.378 57.797 0.580 RESID 52 (S): CB 64.371 64.371 65.426 -1.055 RESID 52 (S): H 7.973 7.973 8.328 -0.355 RESID 53 (E): N 123.628 123.628 122.146 1.482 RESID 53 (E): HA 4.298 4.298 4.298 -0.000 RESID 53 (E): C 176.960 176.960 177.036 -0.076 RESID 53 (E): CA 57.270 57.270 57.485 -0.215 RESID 53 (E): CB 29.861 29.861 30.191 -0.330 RESID 53 (E): H 8.641 8.641 8.710 -0.069 RESID 54 (G): N 110.282 110.282 106.630 3.652 RESID 54 (G): CA 44.600 44.600 45.067 -0.467 RESID 54 (G): H 8.225 8.225 8.051 0.174 RESID 55 (F): HA 4.820 4.820 5.115 -0.295 RESID 55 (F): C 175.836 175.836 174.321 1.515 RESID 55 (F): CA 52.690 52.690 56.596 -3.905 RESID 55 (F): CB 38.095 38.095 40.521 -2.426 RESID 56 (R): N 120.907 120.907 120.776 0.131 RESID 56 (R): HA 4.264 4.264 4.574 -0.310 RESID 56 (R): C 175.618 175.618 175.843 -0.225 RESID 56 (R): CA 55.510 55.510 55.493 0.017 RESID 56 (R): CB 32.020 32.020 32.038 -0.018 RESID 56 (R): H 8.153 8.153 8.702 -0.549 RESID 57 (S): N 123.117 123.117 118.215 4.902 RESID 57 (S): H 7.834 7.834 8.590 -0.756 RESID 58 (L): HA 4.280 4.280 4.972 -0.692 RESID 58 (L): C 174.842 174.842 175.630 -0.788 RESID 58 (L): CA 53.760 53.760 53.855 -0.095 RESID 58 (L): CB 42.580 42.580 44.504 -1.924 RESID 59 (R): N 119.557 119.557 119.235 0.322 RESID 59 (R): HA 4.585 4.585 4.534 0.051 RESID 59 (R): C 175.256 175.256 174.684 0.572 RESID 59 (R): CA 54.112 54.112 55.050 -0.938 RESID 59 (R): CB 32.970 32.970 34.475 -1.505 RESID 59 (R): H 8.529 8.529 8.698 -0.169 RESID 60 (E): N 121.597 121.597 121.869 -0.272 RESID 60 (E): HA 3.581 3.581 4.140 -0.559 RESID 60 (E): C 177.281 177.281 176.670 0.611 RESID 60 (E): CA 58.301 58.301 58.088 0.213 RESID 60 (E): CB 29.261 29.261 28.986 0.275 RESID 60 (E): H 8.691 8.691 8.825 -0.134 RESID 61 (G): N 113.554 113.554 113.420 0.134 RESID 61 (G): C 174.068 174.068 174.826 -0.758 RESID 61 (G): CA 45.243 45.243 44.665 0.578 RESID 61 (G): H 9.151 9.151 8.843 0.308 RESID 62 (E): N 121.639 121.639 122.680 -1.041 RESID 62 (E): HA 4.204 4.204 4.314 -0.110 RESID 62 (E): C 175.439 175.439 176.530 -1.091 RESID 62 (E): CA 57.342 57.342 56.442 0.900 RESID 62 (E): CB 30.925 30.925 30.396 0.529 RESID 62 (E): H 7.889 7.889 7.920 -0.031 RESID 63 (V): N 125.003 125.003 126.470 -1.467 RESID 63 (V): HA 4.748 4.748 4.702 0.046 RESID 63 (V): C 176.639 176.639 176.463 0.176 RESID 63 (V): CA 62.631 62.631 61.614 1.017 RESID 63 (V): CB 32.357 32.357 32.410 -0.053 RESID 63 (V): H 8.477 8.477 8.329 0.148 RESID 64 (V): N 120.113 120.113 122.621 -2.508 RESID 64 (V): HA 5.004 5.004 4.662 0.342 RESID 64 (V): C 173.790 173.790 174.425 -0.635 RESID 64 (V): CA 58.609 58.609 59.444 -0.835 RESID 64 (V): CB 36.360 36.360 34.851 1.509 RESID 64 (V): H 8.686 8.686 8.955 -0.269 RESID 65 (E): N 120.433 120.433 123.146 -2.713 RESID 65 (E): HA 5.447 5.447 5.182 0.265 RESID 65 (E): C 175.584 175.584 175.800 -0.216 RESID 65 (E): CA 54.390 54.390 54.410 -0.020 RESID 65 (E): CB 34.003 34.003 32.542 1.461 RESID 65 (E): H 9.003 9.003 8.633 0.370 RESID 66 (F): N 116.104 116.104 120.469 -4.365 RESID 66 (F): HA 5.061 5.061 4.955 0.106 RESID 66 (F): C 173.001 173.001 172.718 0.283 RESID 66 (F): CA 56.857 56.857 56.917 -0.060 RESID 66 (F): CB 41.432 41.432 41.184 0.248 RESID 66 (F): H 8.172 8.172 7.732 0.440 RESID 67 (E): N 117.574 117.574 119.006 -1.432 RESID 67 (E): HA 4.872 4.872 4.847 0.025 RESID 67 (E): C 175.327 175.327 175.101 0.226 RESID 67 (E): CA 54.641 54.641 54.641 -0.000 RESID 67 (E): CB 33.020 33.020 33.493 -0.473 RESID 67 (E): H 8.668 8.668 8.705 -0.037 RESID 68 (V): N 120.881 120.881 124.903 -4.022 RESID 68 (V): HA 5.012 5.012 4.346 0.666 RESID 68 (V): C 176.140 176.140 175.637 0.503 RESID 68 (V): CA 62.338 62.338 62.704 -0.366 RESID 68 (V): CB 34.006 34.006 32.491 1.515 RESID 68 (V): H 8.748 8.748 8.638 0.110 RESID 69 (E): N 128.110 128.110 129.151 -1.041 RESID 69 (E): HA 4.705 4.705 4.685 0.020 RESID 69 (E): C 174.573 174.573 174.564 0.009 RESID 69 (E): CA 54.953 54.953 54.330 0.623 RESID 69 (E): CB 34.290 34.290 34.082 0.208 RESID 69 (E): H 9.070 9.070 8.893 0.177 RESID 70 (A): N 127.944 127.944 125.401 2.543 RESID 70 (A): HA 5.004 5.004 5.251 -0.247 RESID 70 (A): C 178.073 178.073 177.492 0.581 RESID 70 (A): CA 50.959 50.959 51.023 -0.064 RESID 70 (A): CB 19.489 19.489 19.788 -0.299 RESID 70 (A): H 8.671 8.671 8.528 0.143 RESID 71 (G): N 110.340 110.340 111.612 -1.272 RESID 71 (G): CA 44.016 44.016 43.896 0.120 RESID 71 (G): H 8.445 8.445 8.042 0.403 RESID 72 (P): HA 4.417 4.417 4.364 0.053 RESID 72 (P): C 176.835 176.835 176.765 0.070 RESID 72 (P): CA 64.160 64.160 64.618 -0.458 RESID 72 (P): CB 31.880 31.880 31.607 0.273 RESID 73 (D): N 116.498 116.498 117.948 -1.450 RESID 73 (D): HA 4.515 4.515 4.561 -0.046 RESID 73 (D): C 176.775 176.775 177.243 -0.468 RESID 73 (D): CA 53.547 53.547 54.419 -0.871 RESID 73 (D): CB 40.234 40.234 40.642 -0.408 RESID 73 (D): H 8.248 8.248 8.234 0.014 RESID 74 (G): N 107.369 107.369 107.893 -0.524 RESID 74 (G): C 174.331 174.331 174.138 0.193 RESID 74 (G): CA 45.578 45.578 44.795 0.783 RESID 74 (G): H 8.153 8.153 7.695 0.458 RESID 75 (R): N 120.942 120.942 120.963 -0.021 RESID 75 (R): HA 4.542 4.542 4.466 0.076 RESID 75 (R): C 176.652 176.652 175.252 1.400 RESID 75 (R): CA 55.658 55.658 55.638 0.020 RESID 75 (R): CB 30.909 30.909 31.174 -0.265 RESID 75 (R): H 7.670 7.670 8.350 -0.680 RESID 76 (S): N 120.181 120.181 115.641 4.540 RESID 76 (S): HA 5.035 5.035 5.436 -0.401 RESID 76 (S): C 172.816 172.816 174.019 -1.203 RESID 76 (S): CA 59.080 59.080 56.973 2.107 RESID 76 (S): CB 64.850 64.850 65.635 -0.785 RESID 76 (S): H 8.808 8.808 8.383 0.425 RESID 77 (K): N 121.202 121.202 122.202 -1.000 RESID 77 (K): HA 5.174 5.174 4.735 0.439 RESID 77 (K): C 173.706 173.706 174.117 -0.411 RESID 77 (K): CA 54.599 54.599 54.374 0.225 RESID 77 (K): CB 36.035 36.035 35.784 0.251 RESID 77 (K): H 8.982 8.982 8.814 0.168 RESID 78 (A): N 124.064 124.064 122.633 1.431 RESID 78 (A): HA 5.004 5.004 4.748 0.256 RESID 78 (A): C 175.979 175.979 176.183 -0.204 RESID 78 (A): CA 50.445 50.445 50.809 -0.364 RESID 78 (A): CB 20.136 20.136 19.757 0.379 RESID 78 (A): H 8.706 8.706 8.474 0.232 RESID 79 (V): N 113.264 113.264 116.542 -3.278 RESID 79 (V): HA 4.843 4.843 4.575 0.268 RESID 79 (V): C 174.744 174.744 174.604 0.140 RESID 79 (V): CA 59.073 59.073 60.047 -0.974 RESID 79 (V): CB 35.596 35.596 35.510 0.086 RESID 79 (V): H 9.165 9.165 7.674 1.491 RESID 80 (N): N 120.084 120.084 115.506 4.578 RESID 80 (N): HA 4.356 4.356 4.373 -0.017 RESID 80 (N): C 175.391 175.391 173.971 1.420 RESID 80 (N): CA 53.734 53.734 54.099 -0.365 RESID 80 (N): CB 37.121 37.121 37.364 -0.243 RESID 80 (N): H 8.923 8.923 8.642 0.281 RESID 81 (V): N 119.178 119.178 117.510 1.668 RESID 81 (V): HA 4.747 4.747 4.289 0.458 RESID 81 (V): C 176.340 176.340 177.239 -0.899 RESID 81 (V): CA 63.160 63.160 62.871 0.289 RESID 81 (V): CB 32.130 32.130 31.327 0.803 RESID 81 (V): H 8.282 8.282 7.700 0.582 N HA C CA CB H RESID 13 (G): 0.205 ----- 0.034 0.729 ----- -0.214 RESID 14 (E): -1.259 -0.094 0.157 0.516 0.386 -0.305 RESID 15 (Q): 3.489 -0.181 0.276 0.442 -0.378 0.009 RESID 16 (L): -1.245 -0.177 1.336 1.277 1.926 -0.326 RESID 17 (R): 1.283 -0.094 0.026 1.098 -0.574 0.055 RESID 18 (Q): -1.714 -0.161 -0.587 1.058 0.821 0.609 RESID 19 (Q): -2.473 -0.124 2.507 0.315 1.775 -0.165 RESID 20 (G): -0.073 ----- -2.117 1.450 ----- 0.685 RESID 21 (T): -2.777 0.135 -1.547 -0.052 0.570 0.359 RESID 22 (V): 4.763 -0.266 -2.376 -0.892 -0.231 0.711 RESID 23 (K): 14.721 0.204 -0.332 -0.332 2.062 0.710 RESID 24 (W): -6.836 -0.188 -1.207 0.229 1.634 -0.272 RESID 25 (F): 0.868 -0.463 -1.953 2.498 0.200 1.061 RESID 26 (N): 3.555 0.018 ----- -0.769 -0.433 0.218 RESID 27 (A): 1.236 0.075 0.367 -0.495 -0.797 0.570 RESID 28 (T): 0.415 0.102 0.327 0.751 0.144 -0.045 RESID 29 (K): 0.089 0.014 0.353 0.515 1.825 -0.429 RESID 30 (G): -0.225 ----- -1.232 1.236 ----- 0.279 RESID 31 (F): -2.369 0.570 ----- -1.203 2.828 -0.798 RESID 32 (G): -2.436 ----- -1.323 2.078 ----- 0.634 RESID 33 (F): -0.780 0.078 0.031 -1.219 0.493 -0.094 RESID 34 (I): 0.834 -0.345 -1.010 0.236 2.011 0.503 RESID 35 (T): 7.558 -0.122 ----- 1.028 1.501 0.734 RESID 36 (P): ----- 0.015 -0.280 -0.232 0.655 ----- RESID 37 (G): 1.215 ----- -5.262 1.834 ----- 0.673 RESID 38 (G): 0.101 ----- 0.521 ----- ----- 1.013 RESID 39 (G): -0.007 ----- -0.403 -0.179 ----- 0.026 RESID 40 (G): -4.734 ----- -0.915 -1.165 ----- -0.196 RESID 41 (E): -2.877 -0.429 1.404 1.234 -1.367 -0.033 RESID 42 (D): -2.167 -0.101 1.391 2.547 -0.440 -0.017 RESID 43 (L): 1.986 -0.183 -0.560 -0.211 -0.902 0.856 RESID 44 (F): 5.421 -1.142 -1.848 1.058 0.439 -0.029 RESID 45 (V): -0.449 0.236 3.588 -2.219 -0.602 -0.245 RESID 46 (H): 2.210 -0.124 1.844 0.898 1.936 0.438 RESID 47 (Q): 3.089 ----- ----- ----- ----- -0.421 RESID 48 (T): ----- -0.119 0.532 1.805 0.823 ----- RESID 49 (N): -0.394 0.342 -1.449 0.920 0.862 0.015 RESID 50 (I): -2.166 0.254 ----- -1.042 2.284 -0.707 RESID 51 (N): 4.485 ----- 0.945 ----- ----- 1.259 RESID 52 (S): 2.169 -0.382 -0.437 0.580 -1.055 -0.355 RESID 53 (E): 1.482 -0.000 -0.076 -0.215 -0.330 -0.069 RESID 54 (G): 3.652 ----- ----- -0.467 ----- 0.174 RESID 55 (F): ----- -0.295 1.515 -3.905 -2.426 ----- RESID 56 (R): 0.131 -0.310 -0.225 0.017 -0.018 -0.549 RESID 57 (S): 4.902 ----- ----- ----- ----- -0.756 RESID 58 (L): ----- -0.692 -0.788 -0.095 -1.924 ----- RESID 59 (R): 0.322 0.051 0.572 -0.938 -1.505 -0.169 RESID 60 (E): -0.272 -0.559 0.611 0.213 0.275 -0.134 RESID 61 (G): 0.134 ----- -0.758 0.578 ----- 0.308 RESID 62 (E): -1.041 -0.110 -1.091 0.900 0.529 -0.031 RESID 63 (V): -1.467 0.046 0.176 1.017 -0.053 0.148 RESID 64 (V): -2.508 0.342 -0.635 -0.835 1.509 -0.269 RESID 65 (E): -2.713 0.265 -0.216 -0.020 1.461 0.370 RESID 66 (F): -4.365 0.106 0.283 -0.060 0.248 0.440 RESID 67 (E): -1.432 0.025 0.226 -0.000 -0.473 -0.037 RESID 68 (V): -4.022 0.666 0.503 -0.366 1.515 0.110 RESID 69 (E): -1.041 0.020 0.009 0.623 0.208 0.177 RESID 70 (A): 2.543 -0.247 0.581 -0.064 -0.299 0.143 RESID 71 (G): -1.272 ----- ----- 0.120 ----- 0.403 RESID 72 (P): ----- 0.053 0.070 -0.458 0.273 ----- RESID 73 (D): -1.450 -0.046 -0.468 -0.871 -0.408 0.014 RESID 74 (G): -0.524 ----- 0.193 0.783 ----- 0.458 RESID 75 (R): -0.021 0.076 1.400 0.020 -0.265 -0.680 RESID 76 (S): 4.540 -0.401 -1.203 2.107 -0.785 0.425 RESID 77 (K): -1.000 0.439 -0.411 0.225 0.251 0.168 RESID 78 (A): 1.431 0.256 -0.204 -0.364 0.379 0.232 RESID 79 (V): -3.278 0.268 0.140 -0.974 0.086 1.491 RESID 80 (N): 4.578 -0.017 1.420 -0.365 -0.243 0.281 RESID 81 (V): 1.668 0.458 -0.899 0.289 0.803 0.582 DATA CS_STAT_INFO N RMS: 3.243 ppm Count: 65 Average Difference: -0.373 +/- 3.246 ppm DATA CS_STAT_INFO HA RMS: 0.384 ppm Count: 76 Average Difference: 0.001 +/- 0.387 ppm DATA CS_STAT_INFO C RMS: 1.281 ppm Count: 62 Average Difference: 0.122 +/- 1.286 ppm DATA CS_STAT_INFO CA RMS: 1.091 ppm Count: 66 Average Difference: -0.207 +/- 1.080 ppm DATA CS_STAT_INFO CB RMS: 1.135 ppm Count: 55 Average Difference: -0.313 +/- 1.101 ppm DATA CS_STAT_INFO HN RMS: 0.504 ppm Count: 65 Average Difference: -0.163 +/- 0.480 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 12 (S): N 116.112 116.112 116.006 0.106 RESID 12 (S): C 175.271 175.271 175.454 -0.183 RESID 12 (S): CA 58.570 58.570 58.024 0.546 RESID 12 (S): CB 63.984 63.984 64.377 -0.393 RESID 12 (S): H 8.422 8.422 8.308 0.114 RESID 13 (G): N 111.178 111.178 112.749 -1.571 RESID 13 (G): C 174.238 174.238 174.462 -0.224 RESID 13 (G): CA 45.520 45.520 45.025 0.495 RESID 13 (G): H 8.537 8.537 8.580 -0.043 RESID 14 (E): N 120.547 120.547 120.101 0.446 RESID 14 (E): HA 4.267 4.267 4.459 -0.192 RESID 14 (E): C 176.455 176.455 175.772 0.683 RESID 14 (E): CA 56.753 56.753 55.409 1.344 RESID 14 (E): CB 30.464 30.464 29.881 0.583 RESID 14 (E): H 8.285 8.285 8.371 -0.086 RESID 15 (Q): N 121.185 121.185 125.342 -4.157 RESID 15 (Q): HA 4.349 4.349 4.305 0.044 RESID 15 (Q): C 175.494 175.494 175.153 0.341 RESID 15 (Q): CA 55.670 55.670 56.224 -0.554 RESID 15 (Q): CB 29.410 29.410 29.397 0.013 RESID 15 (Q): H 8.444 8.444 8.278 0.166 RESID 16 (L): N 123.934 123.934 127.603 -3.669 RESID 16 (L): HA 4.341 4.341 4.570 -0.229 RESID 16 (L): C 176.942 176.942 175.145 1.797 RESID 16 (L): CA 55.504 55.504 54.662 0.842 RESID 16 (L): CB 42.519 42.519 43.455 -0.936 RESID 16 (L): H 8.289 8.289 8.604 -0.315 RESID 17 (R): N 122.044 122.044 122.411 -0.367 RESID 17 (R): HA 4.464 4.464 4.921 -0.457 RESID 17 (R): C 175.829 175.829 175.774 0.055 RESID 17 (R): CA 55.672 55.672 54.910 0.762 RESID 17 (R): CB 29.830 29.830 30.730 -0.900 RESID 17 (R): H 8.216 8.216 8.392 -0.176 RESID 18 (Q): N 122.488 122.488 123.431 -0.943 RESID 18 (Q): HA 4.334 4.334 4.488 -0.154 RESID 18 (Q): C 172.958 172.958 173.404 -0.446 RESID 18 (Q): CA 54.900 54.900 54.086 0.814 RESID 18 (Q): CB 32.620 32.620 32.799 -0.179 RESID 18 (Q): H 8.573 8.573 8.044 0.529 RESID 19 (Q): N 116.301 116.301 119.987 -3.686 RESID 19 (Q): HA 5.378 5.378 5.260 0.118 RESID 19 (Q): C 176.902 176.902 174.772 2.130 RESID 19 (Q): CA 54.215 54.215 54.140 0.075 RESID 19 (Q): CB 34.638 34.638 32.786 1.852 RESID 19 (Q): H 8.146 8.146 8.410 -0.264 RESID 20 (G): N 109.745 109.745 110.219 -0.474 RESID 20 (G): C 170.989 170.989 172.532 -1.543 RESID 20 (G): CA 45.935 45.935 44.197 1.738 RESID 20 (G): H 8.998 8.998 8.129 0.869 RESID 21 (T): N 112.645 112.645 114.490 -1.845 RESID 21 (T): HA 5.361 5.361 5.140 0.221 RESID 21 (T): C 174.553 174.553 175.642 -1.089 RESID 21 (T): CA 60.025 60.025 59.770 0.255 RESID 21 (T): CB 71.720 71.720 70.965 0.755 RESID 21 (T): H 8.312 8.312 8.359 -0.047 RESID 22 (V): N 125.915 125.915 120.823 5.092 RESID 22 (V): HA 3.649 3.649 4.010 -0.361 RESID 22 (V): C 175.553 175.553 177.919 -2.366 RESID 22 (V): CA 64.618 64.618 63.347 1.271 RESID 22 (V): CB 31.621 31.621 31.247 0.374 RESID 22 (V): H 9.092 9.092 8.345 0.747 RESID 23 (K): N 135.790 135.790 119.394 16.396 RESID 23 (K): HA 4.301 4.301 3.975 0.326 RESID 23 (K): C 176.301 176.301 176.547 -0.246 RESID 23 (K): CA 58.610 58.610 58.895 -0.284 RESID 23 (K): CB 34.300 34.300 31.343 2.957 RESID 23 (K): H 9.276 9.276 8.469 0.807 RESID 24 (W): N 111.651 111.651 119.242 -7.591 RESID 24 (W): HA 4.623 4.623 4.832 -0.209 RESID 24 (W): C 173.628 173.628 174.791 -1.163 RESID 24 (W): CA 56.300 56.300 55.488 0.812 RESID 24 (W): CB 31.260 31.260 29.895 1.365 RESID 24 (W): H 7.455 7.455 7.597 -0.142 RESID 25 (F): N 121.305 121.305 120.340 0.965 RESID 25 (F): HA 4.285 4.285 4.820 -0.535 RESID 25 (F): C 172.354 172.354 174.041 -1.687 RESID 25 (F): CA 59.372 59.372 57.159 2.213 RESID 25 (F): CB 42.569 42.569 42.568 0.001 RESID 25 (F): H 9.074 9.074 8.175 0.899 RESID 26 (N): N 126.976 126.976 123.188 3.788 RESID 26 (N): HA 4.812 4.812 4.936 -0.124 RESID 26 (N): CA 51.412 51.412 52.379 -0.967 RESID 26 (N): CB 39.086 39.086 40.101 -1.015 RESID 26 (N): H 8.159 8.159 7.682 0.477 RESID 27 (A): N 128.245 128.245 127.237 1.008 RESID 27 (A): HA 4.121 4.121 4.414 -0.293 RESID 27 (A): C 179.031 179.031 179.053 -0.022 RESID 27 (A): CA 54.425 54.425 54.552 -0.127 RESID 27 (A): CB 18.374 18.374 19.093 -0.719 RESID 27 (A): H 9.036 9.036 8.657 0.379 RESID 28 (T): N 113.994 113.994 114.581 -0.587 RESID 28 (T): HA 4.068 4.068 3.955 0.113 RESID 28 (T): C 176.084 176.084 175.695 0.389 RESID 28 (T): CA 65.820 65.820 65.020 0.800 RESID 28 (T): CB 68.291 68.291 68.238 0.053 RESID 28 (T): H 8.065 8.065 8.302 -0.237 RESID 29 (K): N 118.922 118.922 118.416 0.506 RESID 29 (K): HA 4.256 4.256 4.059 0.197 RESID 29 (K): C 177.201 177.201 176.920 0.281 RESID 29 (K): CA 56.888 56.888 55.909 0.979 RESID 29 (K): CB 33.740 33.740 31.234 2.506 RESID 29 (K): H 7.446 7.446 7.846 -0.400 RESID 30 (G): N 107.601 107.601 107.542 0.059 RESID 30 (G): C 172.004 172.004 173.389 -1.385 RESID 30 (G): CA 46.404 46.404 45.092 1.312 RESID 30 (G): H 8.115 8.115 7.731 0.384 RESID 31 (F): N 112.488 112.488 113.588 -1.100 RESID 31 (F): HA 5.007 5.007 4.764 0.243 RESID 31 (F): CA 55.278 55.278 55.966 -0.688 RESID 31 (F): CB 42.388 42.388 39.318 3.070 RESID 31 (F): H 6.594 6.594 7.241 -0.647 RESID 32 (G): N 105.986 105.986 107.602 -1.616 RESID 32 (G): C 170.292 170.292 171.513 -1.221 RESID 32 (G): CA 45.369 45.369 43.010 2.359 RESID 32 (G): H 8.144 8.144 8.273 -0.129 RESID 33 (F): N 115.319 115.319 116.520 -1.201 RESID 33 (F): HA 5.463 5.463 5.508 -0.045 RESID 33 (F): C 175.037 175.037 175.082 -0.045 RESID 33 (F): CA 56.295 56.295 57.475 -1.180 RESID 33 (F): CB 44.792 44.792 44.303 0.489 RESID 33 (F): H 7.971 7.971 7.928 0.043 RESID 34 (I): N 122.140 122.140 120.239 1.901 RESID 34 (I): HA 4.317 4.317 4.715 -0.398 RESID 34 (I): C 174.526 174.526 175.281 -0.755 RESID 34 (I): CA 59.797 59.797 59.485 0.312 RESID 34 (I): CB 42.583 42.583 42.045 0.538 RESID 34 (I): H 9.511 9.511 8.667 0.844 RESID 35 (T): N 126.580 126.580 120.830 5.750 RESID 35 (T): HA 5.143 5.143 5.039 0.104 RESID 35 (T): CA 59.330 59.330 57.668 1.662 RESID 35 (T): CB 70.258 70.258 69.103 1.155 RESID 35 (T): H 9.416 9.416 8.762 0.654 RESID 36 (P): HA 4.599 4.599 4.577 0.022 RESID 36 (P): C 177.390 177.390 178.080 -0.690 RESID 36 (P): CA 63.220 63.220 63.310 -0.090 RESID 36 (P): CB 32.470 32.470 32.129 0.341 RESID 37 (G): N 112.033 112.033 113.194 -1.161 RESID 37 (G): C 169.261 169.261 174.945 -5.684 RESID 37 (G): CA 46.457 46.457 45.239 1.218 RESID 37 (G): H 9.349 9.349 8.729 0.620 RESID 38 (G): N 109.050 109.050 109.955 -0.905 RESID 38 (G): C 175.177 175.177 175.995 -0.818 RESID 38 (G): H 8.756 8.756 7.994 0.762 RESID 39 (G): N 107.730 107.730 109.995 -2.265 RESID 39 (G): C 173.870 173.870 174.912 -1.042 RESID 39 (G): CA 44.258 44.258 46.402 -2.144 RESID 39 (G): H 7.725 7.725 8.391 -0.666 RESID 40 (G): N 107.183 107.183 109.233 -2.050 RESID 40 (G): C 173.067 173.067 173.371 -0.304 RESID 40 (G): CA 43.760 43.760 45.076 -1.316 RESID 40 (G): H 8.096 8.096 8.415 -0.319 RESID 41 (E): N 119.455 119.455 121.090 -1.635 RESID 41 (E): HA 4.178 4.178 4.679 -0.501 RESID 41 (E): C 175.900 175.900 175.099 0.801 RESID 41 (E): CA 56.377 56.377 54.679 1.698 RESID 41 (E): CB 30.600 30.600 30.700 -0.100 RESID 41 (E): H 8.199 8.199 8.218 -0.019 RESID 42 (D): N 119.784 119.784 123.199 -3.415 RESID 42 (D): HA 4.857 4.857 5.477 -0.620 RESID 42 (D): C 176.474 176.474 175.920 0.554 RESID 42 (D): CA 55.441 55.441 52.821 2.620 RESID 42 (D): CB 41.488 41.488 42.612 -1.124 RESID 42 (D): H 8.277 8.277 8.413 -0.136 RESID 43 (L): N 122.515 122.515 117.548 4.967 RESID 43 (L): HA 4.687 4.687 4.999 -0.312 RESID 43 (L): C 175.759 175.759 175.726 0.033 RESID 43 (L): CA 53.304 53.304 53.952 -0.648 RESID 43 (L): CB 45.449 45.449 45.320 0.129 RESID 43 (L): H 9.423 9.423 8.132 1.291 RESID 44 (F): N 125.962 125.962 120.814 5.148 RESID 44 (F): HA 3.922 3.922 4.861 -0.939 RESID 44 (F): C 172.844 172.844 174.518 -1.674 RESID 44 (F): CA 57.880 57.880 56.049 1.831 RESID 44 (F): CB 40.350 40.350 39.800 0.549 RESID 44 (F): H 8.465 8.465 8.379 0.086 RESID 45 (V): N 123.552 123.552 123.963 -0.411 RESID 45 (V): HA 4.657 4.657 4.265 0.392 RESID 45 (V): C 177.433 177.433 173.637 3.796 RESID 45 (V): CA 58.460 58.460 59.693 -1.233 RESID 45 (V): CB 34.884 34.884 35.801 -0.917 RESID 45 (V): H 7.715 7.715 8.049 -0.334 RESID 46 (H): N 127.300 127.300 127.743 -0.443 RESID 46 (H): HA 4.825 4.825 4.872 -0.047 RESID 46 (H): C 176.469 176.469 174.238 2.231 RESID 46 (H): CA 55.929 55.929 53.791 2.138 RESID 46 (H): CB 34.399 34.399 30.585 3.814 RESID 46 (H): H 9.104 9.104 8.760 0.344 RESID 47 (Q): N 125.105 125.105 126.774 -1.669 RESID 47 (Q): H 8.352 8.352 8.918 -0.566 RESID 48 (T): HA 4.310 4.310 4.442 -0.132 RESID 48 (T): C 175.568 175.568 175.353 0.215 RESID 48 (T): CA 64.770 64.770 62.455 2.315 RESID 48 (T): CB 70.054 70.054 69.547 0.507 RESID 49 (N): N 118.142 118.142 119.452 -1.310 RESID 49 (N): HA 5.160 5.160 4.933 0.227 RESID 49 (N): C 172.914 172.914 173.848 -0.934 RESID 49 (N): CA 54.351 54.351 52.877 1.474 RESID 49 (N): CB 40.527 40.527 39.690 0.837 RESID 49 (N): H 8.452 8.452 8.479 -0.027 RESID 50 (I): N 119.226 119.226 122.166 -2.940 RESID 50 (I): HA 4.112 4.112 4.271 -0.159 RESID 50 (I): CA 61.606 61.606 60.476 1.130 RESID 50 (I): CB 38.362 38.362 36.780 1.582 RESID 50 (I): H 7.354 7.354 7.996 -0.642 RESID 51 (N): N 128.460 128.460 124.739 3.721 RESID 51 (N): C 174.614 174.614 173.683 0.931 RESID 51 (N): H 9.266 9.266 8.096 1.170 RESID 52 (S): N 117.246 117.246 114.160 3.086 RESID 52 (S): HA 4.413 4.413 4.591 -0.178 RESID 52 (S): C 174.139 174.139 174.897 -0.758 RESID 52 (S): CA 58.378 58.378 57.785 0.593 RESID 52 (S): CB 64.371 64.371 65.602 -1.230 RESID 52 (S): H 7.973 7.973 8.082 -0.109 RESID 53 (E): N 123.628 123.628 122.019 1.609 RESID 53 (E): HA 4.298 4.298 4.326 -0.028 RESID 53 (E): C 176.960 176.960 176.456 0.504 RESID 53 (E): CA 57.270 57.270 56.970 0.300 RESID 53 (E): CB 29.861 29.861 29.725 0.136 RESID 53 (E): H 8.641 8.641 8.686 -0.045 RESID 54 (G): N 110.282 110.282 109.235 1.047 RESID 54 (G): CA 44.600 44.600 44.830 -0.230 RESID 54 (G): H 8.225 8.225 8.063 0.162 RESID 55 (F): HA 4.820 4.820 4.898 -0.078 RESID 55 (F): C 175.836 175.836 174.167 1.669 RESID 55 (F): CA 52.690 52.690 56.681 -3.991 RESID 55 (F): CB 38.095 38.095 40.440 -2.345 RESID 56 (R): N 120.907 120.907 121.407 -0.500 RESID 56 (R): HA 4.264 4.264 4.407 -0.143 RESID 56 (R): C 175.618 175.618 175.481 0.137 RESID 56 (R): CA 55.510 55.510 55.889 -0.379 RESID 56 (R): CB 32.020 32.020 31.450 0.570 RESID 56 (R): H 8.153 8.153 8.635 -0.482 RESID 57 (S): N 123.117 123.117 120.647 2.470 RESID 57 (S): H 7.834 7.834 8.552 -0.718 RESID 58 (L): HA 4.280 4.280 4.684 -0.404 RESID 58 (L): C 174.842 174.842 176.380 -1.538 RESID 58 (L): CA 53.760 53.760 54.380 -0.620 RESID 58 (L): CB 42.580 42.580 43.903 -1.323 RESID 59 (R): N 119.557 119.557 121.635 -2.078 RESID 59 (R): HA 4.585 4.585 4.577 0.008 RESID 59 (R): C 175.256 175.256 175.604 -0.348 RESID 59 (R): CA 54.112 54.112 54.749 -0.637 RESID 59 (R): CB 32.970 32.970 31.982 0.988 RESID 59 (R): H 8.529 8.529 8.528 0.001 RESID 60 (E): N 121.597 121.597 119.904 1.693 RESID 60 (E): HA 3.581 3.581 4.104 -0.523 RESID 60 (E): C 177.281 177.281 176.871 0.410 RESID 60 (E): CA 58.301 58.301 57.139 1.162 RESID 60 (E): CB 29.261 29.261 29.985 -0.724 RESID 60 (E): H 8.691 8.691 8.512 0.179 RESID 61 (G): N 113.554 113.554 110.779 2.775 RESID 61 (G): C 174.068 174.068 174.118 -0.050 RESID 61 (G): CA 45.243 45.243 44.694 0.549 RESID 61 (G): H 9.151 9.151 8.605 0.546 RESID 62 (E): N 121.639 121.639 122.151 -0.512 RESID 62 (E): HA 4.204 4.204 4.211 -0.007 RESID 62 (E): C 175.439 175.439 176.195 -0.756 RESID 62 (E): CA 57.342 57.342 56.923 0.419 RESID 62 (E): CB 30.925 30.925 30.593 0.332 RESID 62 (E): H 7.889 7.889 7.668 0.221 RESID 63 (V): N 125.003 125.003 126.091 -1.088 RESID 63 (V): HA 4.748 4.748 4.731 0.017 RESID 63 (V): C 176.639 176.639 176.303 0.336 RESID 63 (V): CA 62.631 62.631 62.053 0.578 RESID 63 (V): CB 32.357 32.357 32.684 -0.327 RESID 63 (V): H 8.477 8.477 8.349 0.128 RESID 64 (V): N 120.113 120.113 122.838 -2.725 RESID 64 (V): HA 5.004 5.004 4.611 0.393 RESID 64 (V): C 173.790 173.790 174.318 -0.528 RESID 64 (V): CA 58.609 58.609 59.080 -0.471 RESID 64 (V): CB 36.360 36.360 34.841 1.519 RESID 64 (V): H 8.686 8.686 9.112 -0.426 RESID 65 (E): N 120.433 120.433 119.755 0.678 RESID 65 (E): HA 5.447 5.447 5.392 0.055 RESID 65 (E): C 175.584 175.584 175.002 0.582 RESID 65 (E): CA 54.390 54.390 55.100 -0.710 RESID 65 (E): CB 34.003 34.003 33.226 0.777 RESID 65 (E): H 9.003 9.003 8.260 0.743 RESID 66 (F): N 116.104 116.104 119.764 -3.660 RESID 66 (F): HA 5.061 5.061 5.135 -0.074 RESID 66 (F): C 173.001 173.001 173.122 -0.121 RESID 66 (F): CA 56.857 56.857 56.229 0.628 RESID 66 (F): CB 41.432 41.432 41.937 -0.505 RESID 66 (F): H 8.172 8.172 7.724 0.448 RESID 67 (E): N 117.574 117.574 116.870 0.704 RESID 67 (E): HA 4.872 4.872 5.246 -0.374 RESID 67 (E): C 175.327 175.327 175.245 0.082 RESID 67 (E): CA 54.641 54.641 54.307 0.334 RESID 67 (E): CB 33.020 33.020 33.977 -0.957 RESID 67 (E): H 8.668 8.668 8.429 0.239 RESID 68 (V): N 120.881 120.881 122.737 -1.856 RESID 68 (V): HA 5.012 5.012 4.199 0.813 RESID 68 (V): C 176.140 176.140 175.628 0.512 RESID 68 (V): CA 62.338 62.338 62.668 -0.330 RESID 68 (V): CB 34.006 34.006 32.852 1.154 RESID 68 (V): H 8.748 8.748 8.658 0.090 RESID 69 (E): N 128.110 128.110 128.667 -0.557 RESID 69 (E): HA 4.705 4.705 4.642 0.063 RESID 69 (E): C 174.573 174.573 174.696 -0.123 RESID 69 (E): CA 54.953 54.953 54.714 0.239 RESID 69 (E): CB 34.290 34.290 33.581 0.709 RESID 69 (E): H 9.070 9.070 8.922 0.148 RESID 70 (A): N 127.944 127.944 129.463 -1.519 RESID 70 (A): HA 5.004 5.004 4.689 0.315 RESID 70 (A): C 178.073 178.073 177.339 0.734 RESID 70 (A): CA 50.959 50.959 51.720 -0.761 RESID 70 (A): CB 19.489 19.489 19.133 0.356 RESID 70 (A): H 8.671 8.671 8.645 0.026 RESID 71 (G): N 110.340 110.340 111.983 -1.643 RESID 71 (G): CA 44.016 44.016 43.613 0.403 RESID 71 (G): H 8.445 8.445 8.187 0.258 RESID 72 (P): HA 4.417 4.417 4.326 0.091 RESID 72 (P): C 176.835 176.835 177.044 -0.209 RESID 72 (P): CA 64.160 64.160 64.679 -0.519 RESID 72 (P): CB 31.880 31.880 31.649 0.231 RESID 73 (D): N 116.498 116.498 118.061 -1.563 RESID 73 (D): HA 4.515 4.515 4.488 0.027 RESID 73 (D): C 176.775 176.775 177.274 -0.499 RESID 73 (D): CA 53.547 53.547 54.134 -0.587 RESID 73 (D): CB 40.234 40.234 41.104 -0.870 RESID 73 (D): H 8.248 8.248 8.184 0.064 RESID 74 (G): N 107.369 107.369 107.728 -0.359 RESID 74 (G): C 174.331 174.331 173.825 0.506 RESID 74 (G): CA 45.578 45.578 44.800 0.778 RESID 74 (G): H 8.153 8.153 7.791 0.362 RESID 75 (R): N 120.942 120.942 121.109 -0.167 RESID 75 (R): HA 4.542 4.542 4.642 -0.100 RESID 75 (R): C 176.652 176.652 175.010 1.642 RESID 75 (R): CA 55.658 55.658 55.260 0.399 RESID 75 (R): CB 30.909 30.909 31.615 -0.706 RESID 75 (R): H 7.670 7.670 7.709 -0.039 RESID 76 (S): N 120.181 120.181 117.076 3.105 RESID 76 (S): HA 5.035 5.035 5.464 -0.429 RESID 76 (S): C 172.816 172.816 173.991 -1.175 RESID 76 (S): CA 59.080 59.080 56.926 2.154 RESID 76 (S): CB 64.850 64.850 65.371 -0.521 RESID 76 (S): H 8.808 8.808 8.369 0.439 RESID 77 (K): N 121.202 121.202 120.491 0.711 RESID 77 (K): HA 5.174 5.174 4.648 0.526 RESID 77 (K): C 173.706 173.706 174.246 -0.540 RESID 77 (K): CA 54.599 54.599 55.299 -0.700 RESID 77 (K): CB 36.035 36.035 35.689 0.346 RESID 77 (K): H 8.982 8.982 8.420 0.562 RESID 78 (A): N 124.064 124.064 124.444 -0.380 RESID 78 (A): HA 5.004 5.004 4.805 0.199 RESID 78 (A): C 175.979 175.979 176.450 -0.471 RESID 78 (A): CA 50.445 50.445 51.376 -0.931 RESID 78 (A): CB 20.136 20.136 18.872 1.264 RESID 78 (A): H 8.706 8.706 8.488 0.218 RESID 79 (V): N 113.264 113.264 116.706 -3.442 RESID 79 (V): HA 4.843 4.843 4.481 0.362 RESID 79 (V): C 174.744 174.744 174.588 0.156 RESID 79 (V): CA 59.073 59.073 59.637 -0.564 RESID 79 (V): CB 35.596 35.596 35.466 0.130 RESID 79 (V): H 9.165 9.165 7.661 1.504 RESID 80 (N): N 120.084 120.084 116.264 3.820 RESID 80 (N): HA 4.356 4.356 4.352 0.004 RESID 80 (N): C 175.391 175.391 174.433 0.958 RESID 80 (N): CA 53.734 53.734 53.948 -0.214 RESID 80 (N): CB 37.121 37.121 36.731 0.390 RESID 80 (N): H 8.923 8.923 8.772 0.151 RESID 81 (V): N 119.178 119.178 118.769 0.409 RESID 81 (V): HA 4.747 4.747 4.334 0.413 RESID 81 (V): C 176.340 176.340 176.979 -0.639 RESID 81 (V): CA 63.160 63.160 62.358 0.801 RESID 81 (V): CB 32.130 32.130 32.248 -0.118 RESID 81 (V): H 8.282 8.282 7.692 0.590 N HA C CA CB H RESID 13 (G): -1.571 ----- -0.224 0.495 ----- -0.043 RESID 14 (E): 0.446 -0.192 0.683 1.344 0.583 -0.086 RESID 15 (Q): -4.157 0.044 0.341 -0.554 0.013 0.166 RESID 16 (L): -3.669 -0.229 1.797 0.842 -0.936 -0.315 RESID 17 (R): -0.367 -0.457 0.055 0.762 -0.900 -0.176 RESID 18 (Q): -0.943 -0.154 -0.446 0.814 -0.179 0.529 RESID 19 (Q): -3.686 0.118 2.130 0.075 1.852 -0.264 RESID 20 (G): -0.474 ----- -1.543 1.738 ----- 0.869 RESID 21 (T): -1.845 0.221 -1.089 0.255 0.755 -0.047 RESID 22 (V): 5.092 -0.361 -2.366 1.271 0.374 0.747 RESID 23 (K): 16.396 0.326 -0.246 -0.284 2.957 0.807 RESID 24 (W): -7.591 -0.209 -1.163 0.812 1.365 -0.142 RESID 25 (F): 0.965 -0.535 -1.687 2.213 0.001 0.899 RESID 26 (N): 3.788 -0.124 ----- -0.967 -1.015 0.477 RESID 27 (A): 1.008 -0.293 -0.022 -0.127 -0.719 0.379 RESID 28 (T): -0.587 0.113 0.389 0.800 0.053 -0.237 RESID 29 (K): 0.506 0.197 0.281 0.979 2.506 -0.400 RESID 30 (G): 0.059 ----- -1.385 1.312 ----- 0.384 RESID 31 (F): -1.100 0.243 ----- -0.688 3.070 -0.647 RESID 32 (G): -1.616 ----- -1.221 2.359 ----- -0.129 RESID 33 (F): -1.201 -0.045 -0.045 -1.180 0.489 0.043 RESID 34 (I): 1.901 -0.398 -0.755 0.312 0.538 0.844 RESID 35 (T): 5.750 0.104 ----- 1.662 1.155 0.654 RESID 36 (P): ----- 0.022 -0.690 -0.090 0.341 ----- RESID 37 (G): -1.161 ----- -5.684 1.218 ----- 0.620 RESID 38 (G): -0.905 ----- -0.818 ----- ----- 0.762 RESID 39 (G): -2.265 ----- -1.042 -2.144 ----- -0.666 RESID 40 (G): -2.050 ----- -0.304 -1.316 ----- -0.319 RESID 41 (E): -1.635 -0.501 0.801 1.698 -0.100 -0.019 RESID 42 (D): -3.415 -0.620 0.554 2.620 -1.124 -0.136 RESID 43 (L): 4.967 -0.312 0.033 -0.648 0.129 1.291 RESID 44 (F): 5.148 -0.939 -1.674 1.831 0.549 0.086 RESID 45 (V): -0.411 0.392 3.796 -1.233 -0.917 -0.334 RESID 46 (H): -0.443 -0.047 2.231 2.138 3.814 0.344 RESID 47 (Q): -1.669 ----- ----- ----- ----- -0.566 RESID 48 (T): ----- -0.132 0.215 2.315 0.507 ----- RESID 49 (N): -1.310 0.227 -0.934 1.474 0.837 -0.027 RESID 50 (I): -2.940 -0.159 ----- 1.130 1.582 -0.642 RESID 51 (N): 3.721 ----- 0.931 ----- ----- 1.170 RESID 52 (S): 3.086 -0.178 -0.758 0.593 -1.230 -0.109 RESID 53 (E): 1.609 -0.028 0.504 0.300 0.136 -0.045 RESID 54 (G): 1.047 ----- ----- -0.230 ----- 0.162 RESID 55 (F): ----- -0.078 1.669 -3.991 -2.345 ----- RESID 56 (R): -0.500 -0.143 0.137 -0.379 0.570 -0.482 RESID 57 (S): 2.470 ----- ----- ----- ----- -0.718 RESID 58 (L): ----- -0.404 -1.538 -0.620 -1.323 ----- RESID 59 (R): -2.078 0.008 -0.348 -0.637 0.988 0.001 RESID 60 (E): 1.693 -0.523 0.410 1.162 -0.724 0.179 RESID 61 (G): 2.775 ----- -0.050 0.549 ----- 0.546 RESID 62 (E): -0.512 -0.007 -0.756 0.419 0.332 0.221 RESID 63 (V): -1.088 0.017 0.336 0.578 -0.327 0.128 RESID 64 (V): -2.725 0.393 -0.528 -0.471 1.519 -0.426 RESID 65 (E): 0.678 0.055 0.582 -0.710 0.777 0.743 RESID 66 (F): -3.660 -0.074 -0.121 0.628 -0.505 0.448 RESID 67 (E): 0.704 -0.374 0.082 0.334 -0.957 0.239 RESID 68 (V): -1.856 0.813 0.512 -0.330 1.154 0.090 RESID 69 (E): -0.557 0.063 -0.123 0.239 0.709 0.148 RESID 70 (A): -1.519 0.315 0.734 -0.761 0.356 0.026 RESID 71 (G): -1.643 ----- ----- 0.403 ----- 0.258 RESID 72 (P): ----- 0.091 -0.209 -0.519 0.231 ----- RESID 73 (D): -1.563 0.027 -0.499 -0.587 -0.870 0.064 RESID 74 (G): -0.359 ----- 0.506 0.778 ----- 0.362 RESID 75 (R): -0.167 -0.100 1.642 0.399 -0.706 -0.039 RESID 76 (S): 3.105 -0.429 -1.175 2.154 -0.521 0.439 RESID 77 (K): 0.711 0.526 -0.540 -0.700 0.346 0.562 RESID 78 (A): -0.380 0.199 -0.471 -0.931 1.264 0.218 RESID 79 (V): -3.442 0.362 0.156 -0.564 0.130 1.504 RESID 80 (N): 3.820 0.004 0.958 -0.214 0.390 0.151 RESID 81 (V): 0.409 0.413 -0.639 0.801 -0.118 0.590 DATA CS_STAT_INFO N RMS: 3.218 ppm Count: 65 Average Difference: -0.045 +/- 3.243 ppm DATA CS_STAT_INFO HA RMS: 0.382 ppm Count: 76 Average Difference: 0.012 +/- 0.384 ppm DATA CS_STAT_INFO C RMS: 1.275 ppm Count: 62 Average Difference: 0.142 +/- 1.277 ppm DATA CS_STAT_INFO CA RMS: 1.205 ppm Count: 66 Average Difference: -0.325 +/- 1.169 ppm DATA CS_STAT_INFO CB RMS: 1.183 ppm Count: 55 Average Difference: -0.299 +/- 1.155 ppm DATA CS_STAT_INFO HN RMS: 0.508 ppm Count: 65 Average Difference: -0.173 +/- 0.481 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 12 (S): N 116.112 116.112 114.634 1.478 RESID 12 (S): C 175.271 175.271 174.771 0.500 RESID 12 (S): CA 58.570 58.570 58.899 -0.329 RESID 12 (S): CB 63.984 63.984 64.434 -0.450 RESID 12 (S): H 8.422 8.422 10.266 -1.844 RESID 13 (G): N 111.178 111.178 110.866 0.312 RESID 13 (G): C 174.238 174.238 174.010 0.228 RESID 13 (G): CA 45.520 45.520 44.961 0.560 RESID 13 (G): H 8.537 8.537 8.467 0.070 RESID 14 (E): N 120.547 120.547 122.225 -1.678 RESID 14 (E): HA 4.267 4.267 4.601 -0.334 RESID 14 (E): C 176.455 176.455 175.029 1.426 RESID 14 (E): CA 56.753 56.753 55.766 0.987 RESID 14 (E): CB 30.464 30.464 29.383 1.081 RESID 14 (E): H 8.285 8.285 8.439 -0.154 RESID 15 (Q): N 121.185 121.185 123.195 -2.010 RESID 15 (Q): HA 4.349 4.349 4.600 -0.251 RESID 15 (Q): C 175.494 175.494 174.639 0.855 RESID 15 (Q): CA 55.670 55.670 55.239 0.431 RESID 15 (Q): CB 29.410 29.410 30.095 -0.685 RESID 15 (Q): H 8.444 8.444 8.233 0.211 RESID 16 (L): N 123.934 123.934 123.514 0.420 RESID 16 (L): HA 4.341 4.341 4.646 -0.305 RESID 16 (L): C 176.942 176.942 175.458 1.484 RESID 16 (L): CA 55.504 55.504 54.497 1.007 RESID 16 (L): CB 42.519 42.519 42.122 0.397 RESID 16 (L): H 8.289 8.289 8.528 -0.239 RESID 17 (R): N 122.044 122.044 122.149 -0.105 RESID 17 (R): HA 4.464 4.464 4.528 -0.064 RESID 17 (R): C 175.829 175.829 175.576 0.253 RESID 17 (R): CA 55.672 55.672 54.897 0.775 RESID 17 (R): CB 29.830 29.830 30.954 -1.124 RESID 17 (R): H 8.216 8.216 8.384 -0.168 RESID 18 (Q): N 122.488 122.488 122.693 -0.205 RESID 18 (Q): HA 4.334 4.334 4.439 -0.105 RESID 18 (Q): C 172.958 172.958 173.550 -0.592 RESID 18 (Q): CA 54.900 54.900 54.501 0.399 RESID 18 (Q): CB 32.620 32.620 32.690 -0.070 RESID 18 (Q): H 8.573 8.573 8.039 0.534 RESID 19 (Q): N 116.301 116.301 119.649 -3.348 RESID 19 (Q): HA 5.378 5.378 5.021 0.357 RESID 19 (Q): C 176.902 176.902 174.335 2.567 RESID 19 (Q): CA 54.215 54.215 54.319 -0.103 RESID 19 (Q): CB 34.638 34.638 33.642 0.996 RESID 19 (Q): H 8.146 8.146 8.398 -0.252 RESID 20 (G): N 109.745 109.745 107.976 1.769 RESID 20 (G): C 170.989 170.989 172.676 -1.687 RESID 20 (G): CA 45.935 45.935 44.055 1.880 RESID 20 (G): H 8.998 8.998 8.183 0.815 RESID 21 (T): N 112.645 112.645 113.146 -0.501 RESID 21 (T): HA 5.361 5.361 5.234 0.127 RESID 21 (T): C 174.553 174.553 176.034 -1.481 RESID 21 (T): CA 60.025 60.025 59.842 0.183 RESID 21 (T): CB 71.720 71.720 71.873 -0.153 RESID 21 (T): H 8.312 8.312 8.320 -0.008 RESID 22 (V): N 125.915 125.915 122.018 3.897 RESID 22 (V): HA 3.649 3.649 3.871 -0.222 RESID 22 (V): C 175.553 175.553 177.775 -2.222 RESID 22 (V): CA 64.618 64.618 63.616 1.002 RESID 22 (V): CB 31.621 31.621 30.909 0.712 RESID 22 (V): H 9.092 9.092 8.271 0.821 RESID 23 (K): N 135.790 135.790 118.073 17.717 RESID 23 (K): HA 4.301 4.301 4.036 0.265 RESID 23 (K): C 176.301 176.301 176.601 -0.300 RESID 23 (K): CA 58.610 58.610 58.839 -0.229 RESID 23 (K): CB 34.300 34.300 31.498 2.801 RESID 23 (K): H 9.276 9.276 8.451 0.825 RESID 24 (W): N 111.651 111.651 119.498 -7.847 RESID 24 (W): HA 4.623 4.623 4.831 -0.208 RESID 24 (W): C 173.628 173.628 174.571 -0.943 RESID 24 (W): CA 56.300 56.300 56.270 0.030 RESID 24 (W): CB 31.260 31.260 29.760 1.500 RESID 24 (W): H 7.455 7.455 7.636 -0.181 RESID 25 (F): N 121.305 121.305 120.698 0.607 RESID 25 (F): HA 4.285 4.285 4.828 -0.543 RESID 25 (F): C 172.354 172.354 174.578 -2.224 RESID 25 (F): CA 59.372 59.372 57.168 2.204 RESID 25 (F): CB 42.569 42.569 42.048 0.521 RESID 25 (F): H 9.074 9.074 8.049 1.025 RESID 26 (N): N 126.976 126.976 123.991 2.985 RESID 26 (N): HA 4.812 4.812 4.963 -0.151 RESID 26 (N): CA 51.412 51.412 52.435 -1.023 RESID 26 (N): CB 39.086 39.086 39.121 -0.035 RESID 26 (N): H 8.159 8.159 8.143 0.016 RESID 27 (A): N 128.245 128.245 125.318 2.927 RESID 27 (A): HA 4.121 4.121 3.992 0.129 RESID 27 (A): C 179.031 179.031 178.914 0.117 RESID 27 (A): CA 54.425 54.425 55.297 -0.873 RESID 27 (A): CB 18.374 18.374 18.689 -0.315 RESID 27 (A): H 9.036 9.036 8.547 0.489 RESID 28 (T): N 113.994 113.994 113.255 0.739 RESID 28 (T): HA 4.068 4.068 4.023 0.045 RESID 28 (T): C 176.084 176.084 175.747 0.337 RESID 28 (T): CA 65.820 65.820 64.961 0.859 RESID 28 (T): CB 68.291 68.291 68.127 0.164 RESID 28 (T): H 8.065 8.065 8.435 -0.370 RESID 29 (K): N 118.922 118.922 119.680 -0.758 RESID 29 (K): HA 4.256 4.256 4.373 -0.117 RESID 29 (K): C 177.201 177.201 177.139 0.062 RESID 29 (K): CA 56.888 56.888 56.338 0.550 RESID 29 (K): CB 33.740 33.740 32.892 0.848 RESID 29 (K): H 7.446 7.446 7.777 -0.331 RESID 30 (G): N 107.601 107.601 107.139 0.462 RESID 30 (G): C 172.004 172.004 173.189 -1.185 RESID 30 (G): CA 46.404 46.404 45.053 1.351 RESID 30 (G): H 8.115 8.115 7.922 0.193 RESID 31 (F): N 112.488 112.488 119.154 -6.666 RESID 31 (F): HA 5.007 5.007 4.654 0.353 RESID 31 (F): CA 55.278 55.278 57.239 -1.962 RESID 31 (F): CB 42.388 42.388 40.924 1.464 RESID 31 (F): H 6.594 6.594 7.529 -0.935 RESID 32 (G): N 105.986 105.986 109.232 -3.246 RESID 32 (G): C 170.292 170.292 171.858 -1.566 RESID 32 (G): CA 45.369 45.369 43.380 1.989 RESID 32 (G): H 8.144 8.144 7.649 0.495 RESID 33 (F): N 115.319 115.319 115.958 -0.639 RESID 33 (F): HA 5.463 5.463 5.342 0.121 RESID 33 (F): C 175.037 175.037 175.053 -0.016 RESID 33 (F): CA 56.295 56.295 57.483 -1.188 RESID 33 (F): CB 44.792 44.792 44.194 0.598 RESID 33 (F): H 7.971 7.971 7.961 0.010 RESID 34 (I): N 122.140 122.140 121.031 1.109 RESID 34 (I): HA 4.317 4.317 4.636 -0.319 RESID 34 (I): C 174.526 174.526 175.450 -0.924 RESID 34 (I): CA 59.797 59.797 59.251 0.546 RESID 34 (I): CB 42.583 42.583 40.630 1.953 RESID 34 (I): H 9.511 9.511 9.133 0.378 RESID 35 (T): N 126.580 126.580 122.975 3.605 RESID 35 (T): HA 5.143 5.143 4.972 0.171 RESID 35 (T): CA 59.330 59.330 59.341 -0.011 RESID 35 (T): CB 70.258 70.258 68.490 1.768 RESID 35 (T): H 9.416 9.416 8.809 0.607 RESID 36 (P): HA 4.599 4.599 4.614 -0.015 RESID 36 (P): C 177.390 177.390 178.156 -0.766 RESID 36 (P): CA 63.220 63.220 62.855 0.365 RESID 36 (P): CB 32.470 32.470 32.307 0.163 RESID 37 (G): N 112.033 112.033 109.013 3.020 RESID 37 (G): C 169.261 169.261 175.286 -6.025 RESID 37 (G): CA 46.457 46.457 45.244 1.213 RESID 37 (G): H 9.349 9.349 8.734 0.615 RESID 38 (G): N 109.050 109.050 106.958 2.092 RESID 38 (G): C 175.177 175.177 174.703 0.474 RESID 38 (G): H 8.756 8.756 7.919 0.837 RESID 39 (G): N 107.730 107.730 106.780 0.950 RESID 39 (G): C 173.870 173.870 173.604 0.266 RESID 39 (G): CA 44.258 44.258 44.314 -0.056 RESID 39 (G): H 7.725 7.725 7.591 0.134 RESID 40 (G): N 107.183 107.183 108.232 -1.049 RESID 40 (G): C 173.067 173.067 173.932 -0.865 RESID 40 (G): CA 43.760 43.760 44.863 -1.103 RESID 40 (G): H 8.096 8.096 8.231 -0.135 RESID 41 (E): N 119.455 119.455 124.925 -5.470 RESID 41 (E): HA 4.178 4.178 4.433 -0.255 RESID 41 (E): C 175.900 175.900 175.511 0.389 RESID 41 (E): CA 56.377 56.377 55.235 1.142 RESID 41 (E): CB 30.600 30.600 30.255 0.345 RESID 41 (E): H 8.199 8.199 8.550 -0.351 RESID 42 (D): N 119.784 119.784 123.674 -3.890 RESID 42 (D): HA 4.857 4.857 4.789 0.068 RESID 42 (D): C 176.474 176.474 176.005 0.469 RESID 42 (D): CA 55.441 55.441 54.162 1.279 RESID 42 (D): CB 41.488 41.488 41.262 0.226 RESID 42 (D): H 8.277 8.277 8.317 -0.040 RESID 43 (L): N 122.515 122.515 122.864 -0.349 RESID 43 (L): HA 4.687 4.687 4.796 -0.109 RESID 43 (L): C 175.759 175.759 176.866 -1.107 RESID 43 (L): CA 53.304 53.304 54.150 -0.846 RESID 43 (L): CB 45.449 45.449 44.566 0.883 RESID 43 (L): H 9.423 9.423 8.900 0.523 RESID 44 (F): N 125.962 125.962 120.377 5.585 RESID 44 (F): HA 3.922 3.922 4.886 -0.964 RESID 44 (F): C 172.844 172.844 174.516 -1.672 RESID 44 (F): CA 57.880 57.880 56.432 1.448 RESID 44 (F): CB 40.350 40.350 40.053 0.297 RESID 44 (F): H 8.465 8.465 8.516 -0.051 RESID 45 (V): N 123.552 123.552 124.207 -0.655 RESID 45 (V): HA 4.657 4.657 4.309 0.348 RESID 45 (V): C 177.433 177.433 173.460 3.973 RESID 45 (V): CA 58.460 58.460 59.894 -1.433 RESID 45 (V): CB 34.884 34.884 35.838 -0.954 RESID 45 (V): H 7.715 7.715 8.044 -0.329 RESID 46 (H): N 127.300 127.300 123.470 3.830 RESID 46 (H): HA 4.825 4.825 4.870 -0.045 RESID 46 (H): C 176.469 176.469 174.415 2.054 RESID 46 (H): CA 55.929 55.929 53.403 2.526 RESID 46 (H): CB 34.399 34.399 31.435 2.964 RESID 46 (H): H 9.104 9.104 7.946 1.158 RESID 47 (Q): N 125.105 125.105 124.086 1.019 RESID 47 (Q): H 8.352 8.352 8.859 -0.507 RESID 48 (T): HA 4.310 4.310 4.499 -0.189 RESID 48 (T): C 175.568 175.568 174.752 0.816 RESID 48 (T): CA 64.770 64.770 63.265 1.505 RESID 48 (T): CB 70.054 70.054 69.630 0.424 RESID 49 (N): N 118.142 118.142 119.460 -1.318 RESID 49 (N): HA 5.160 5.160 4.843 0.317 RESID 49 (N): C 172.914 172.914 173.604 -0.690 RESID 49 (N): CA 54.351 54.351 53.141 1.210 RESID 49 (N): CB 40.527 40.527 39.659 0.868 RESID 49 (N): H 8.452 8.452 8.538 -0.086 RESID 50 (I): N 119.226 119.226 121.136 -1.910 RESID 50 (I): HA 4.112 4.112 4.174 -0.062 RESID 50 (I): CA 61.606 61.606 60.981 0.625 RESID 50 (I): CB 38.362 38.362 36.572 1.790 RESID 50 (I): H 7.354 7.354 7.924 -0.570 RESID 51 (N): N 128.460 128.460 123.362 5.098 RESID 51 (N): C 174.614 174.614 173.628 0.986 RESID 51 (N): H 9.266 9.266 7.779 1.487 RESID 52 (S): N 117.246 117.246 115.553 1.693 RESID 52 (S): HA 4.413 4.413 4.690 -0.277 RESID 52 (S): C 174.139 174.139 175.112 -0.973 RESID 52 (S): CA 58.378 58.378 56.987 1.391 RESID 52 (S): CB 64.371 64.371 64.631 -0.260 RESID 52 (S): H 7.973 7.973 8.315 -0.342 RESID 53 (E): N 123.628 123.628 125.313 -1.685 RESID 53 (E): HA 4.298 4.298 4.199 0.099 RESID 53 (E): C 176.960 176.960 176.538 0.422 RESID 53 (E): CA 57.270 57.270 56.949 0.321 RESID 53 (E): CB 29.861 29.861 29.707 0.154 RESID 53 (E): H 8.641 8.641 8.779 -0.138 RESID 54 (G): N 110.282 110.282 108.950 1.332 RESID 54 (G): CA 44.600 44.600 44.849 -0.249 RESID 54 (G): H 8.225 8.225 7.684 0.541 RESID 55 (F): HA 4.820 4.820 4.684 0.136 RESID 55 (F): C 175.836 175.836 174.564 1.272 RESID 55 (F): CA 52.690 52.690 57.243 -4.553 RESID 55 (F): CB 38.095 38.095 41.685 -3.590 RESID 56 (R): N 120.907 120.907 121.461 -0.554 RESID 56 (R): HA 4.264 4.264 4.626 -0.362 RESID 56 (R): C 175.618 175.618 175.225 0.393 RESID 56 (R): CA 55.510 55.510 55.816 -0.306 RESID 56 (R): CB 32.020 32.020 31.675 0.345 RESID 56 (R): H 8.153 8.153 8.658 -0.505 RESID 57 (S): N 123.117 123.117 120.670 2.447 RESID 57 (S): H 7.834 7.834 8.563 -0.729 RESID 58 (L): HA 4.280 4.280 5.106 -0.826 RESID 58 (L): C 174.842 174.842 175.885 -1.043 RESID 58 (L): CA 53.760 53.760 54.349 -0.589 RESID 58 (L): CB 42.580 42.580 44.462 -1.881 RESID 59 (R): N 119.557 119.557 120.852 -1.295 RESID 59 (R): HA 4.585 4.585 4.663 -0.078 RESID 59 (R): C 175.256 175.256 175.130 0.126 RESID 59 (R): CA 54.112 54.112 54.342 -0.230 RESID 59 (R): CB 32.970 32.970 33.928 -0.958 RESID 59 (R): H 8.529 8.529 8.946 -0.417 RESID 60 (E): N 121.597 121.597 120.073 1.524 RESID 60 (E): HA 3.581 3.581 4.093 -0.512 RESID 60 (E): C 177.281 177.281 176.441 0.840 RESID 60 (E): CA 58.301 58.301 57.546 0.755 RESID 60 (E): CB 29.261 29.261 29.734 -0.473 RESID 60 (E): H 8.691 8.691 8.602 0.089 RESID 61 (G): N 113.554 113.554 111.995 1.559 RESID 61 (G): C 174.068 174.068 174.216 -0.148 RESID 61 (G): CA 45.243 45.243 44.635 0.608 RESID 61 (G): H 9.151 9.151 8.627 0.524 RESID 62 (E): N 121.639 121.639 122.516 -0.877 RESID 62 (E): HA 4.204 4.204 4.205 -0.001 RESID 62 (E): C 175.439 175.439 175.889 -0.450 RESID 62 (E): CA 57.342 57.342 56.610 0.732 RESID 62 (E): CB 30.925 30.925 30.566 0.359 RESID 62 (E): H 7.889 7.889 7.691 0.198 RESID 63 (V): N 125.003 125.003 125.410 -0.407 RESID 63 (V): HA 4.748 4.748 4.827 -0.079 RESID 63 (V): C 176.639 176.639 176.403 0.236 RESID 63 (V): CA 62.631 62.631 61.770 0.861 RESID 63 (V): CB 32.357 32.357 32.475 -0.118 RESID 63 (V): H 8.477 8.477 8.293 0.184 RESID 64 (V): N 120.113 120.113 123.302 -3.189 RESID 64 (V): HA 5.004 5.004 4.674 0.330 RESID 64 (V): C 173.790 173.790 174.200 -0.410 RESID 64 (V): CA 58.609 58.609 59.344 -0.736 RESID 64 (V): CB 36.360 36.360 35.137 1.223 RESID 64 (V): H 8.686 8.686 9.034 -0.348 RESID 65 (E): N 120.433 120.433 120.079 0.354 RESID 65 (E): HA 5.447 5.447 5.323 0.124 RESID 65 (E): C 175.584 175.584 175.100 0.484 RESID 65 (E): CA 54.390 54.390 54.880 -0.490 RESID 65 (E): CB 34.003 34.003 33.047 0.956 RESID 65 (E): H 9.003 9.003 8.286 0.717 RESID 66 (F): N 116.104 116.104 120.665 -4.561 RESID 66 (F): HA 5.061 5.061 5.061 -0.000 RESID 66 (F): C 173.001 173.001 172.687 0.314 RESID 66 (F): CA 56.857 56.857 56.679 0.178 RESID 66 (F): CB 41.432 41.432 41.665 -0.233 RESID 66 (F): H 8.172 8.172 8.322 -0.150 RESID 67 (E): N 117.574 117.574 117.967 -0.393 RESID 67 (E): HA 4.872 4.872 5.184 -0.312 RESID 67 (E): C 175.327 175.327 175.983 -0.656 RESID 67 (E): CA 54.641 54.641 54.103 0.538 RESID 67 (E): CB 33.020 33.020 33.481 -0.461 RESID 67 (E): H 8.668 8.668 8.516 0.152 RESID 68 (V): N 120.881 120.881 123.657 -2.776 RESID 68 (V): HA 5.012 5.012 3.978 1.034 RESID 68 (V): C 176.140 176.140 175.795 0.345 RESID 68 (V): CA 62.338 62.338 63.656 -1.318 RESID 68 (V): CB 34.006 34.006 32.005 2.001 RESID 68 (V): H 8.748 8.748 8.648 0.100 RESID 69 (E): N 128.110 128.110 129.193 -1.083 RESID 69 (E): HA 4.705 4.705 4.610 0.095 RESID 69 (E): C 174.573 174.573 175.059 -0.486 RESID 69 (E): CA 54.953 54.953 54.805 0.148 RESID 69 (E): CB 34.290 34.290 33.090 1.200 RESID 69 (E): H 9.070 9.070 8.882 0.188 RESID 70 (A): N 127.944 127.944 129.475 -1.531 RESID 70 (A): HA 5.004 5.004 5.163 -0.159 RESID 70 (A): C 178.073 178.073 177.474 0.599 RESID 70 (A): CA 50.959 50.959 50.699 0.260 RESID 70 (A): CB 19.489 19.489 19.416 0.073 RESID 70 (A): H 8.671 8.671 8.564 0.107 RESID 71 (G): N 110.340 110.340 111.753 -1.413 RESID 71 (G): CA 44.016 44.016 44.083 -0.067 RESID 71 (G): H 8.445 8.445 8.513 -0.068 RESID 72 (P): HA 4.417 4.417 4.351 0.066 RESID 72 (P): C 176.835 176.835 176.759 0.076 RESID 72 (P): CA 64.160 64.160 64.491 -0.331 RESID 72 (P): CB 31.880 31.880 31.770 0.110 RESID 73 (D): N 116.498 116.498 118.168 -1.670 RESID 73 (D): HA 4.515 4.515 4.632 -0.117 RESID 73 (D): C 176.775 176.775 177.058 -0.283 RESID 73 (D): CA 53.547 53.547 54.510 -0.963 RESID 73 (D): CB 40.234 40.234 40.844 -0.610 RESID 73 (D): H 8.248 8.248 8.226 0.022 RESID 74 (G): N 107.369 107.369 107.010 0.359 RESID 74 (G): C 174.331 174.331 173.556 0.775 RESID 74 (G): CA 45.578 45.578 44.748 0.830 RESID 74 (G): H 8.153 8.153 7.685 0.468 RESID 75 (R): N 120.942 120.942 118.645 2.297 RESID 75 (R): HA 4.542 4.542 4.685 -0.143 RESID 75 (R): C 176.652 176.652 175.196 1.456 RESID 75 (R): CA 55.658 55.658 55.011 0.646 RESID 75 (R): CB 30.909 30.909 31.658 -0.749 RESID 75 (R): H 7.670 7.670 7.992 -0.322 RESID 76 (S): N 120.181 120.181 117.431 2.750 RESID 76 (S): HA 5.035 5.035 5.331 -0.296 RESID 76 (S): C 172.816 172.816 174.287 -1.471 RESID 76 (S): CA 59.080 59.080 57.622 1.458 RESID 76 (S): CB 64.850 64.850 64.560 0.290 RESID 76 (S): H 8.808 8.808 8.476 0.332 RESID 77 (K): N 121.202 121.202 121.463 -0.261 RESID 77 (K): HA 5.174 5.174 4.780 0.394 RESID 77 (K): C 173.706 173.706 174.212 -0.506 RESID 77 (K): CA 54.599 54.599 54.930 -0.331 RESID 77 (K): CB 36.035 36.035 36.130 -0.095 RESID 77 (K): H 8.982 8.982 8.783 0.199 RESID 78 (A): N 124.064 124.064 126.036 -1.972 RESID 78 (A): HA 5.004 5.004 4.686 0.318 RESID 78 (A): C 175.979 175.979 176.421 -0.442 RESID 78 (A): CA 50.445 50.445 51.027 -0.582 RESID 78 (A): CB 20.136 20.136 19.587 0.549 RESID 78 (A): H 8.706 8.706 8.508 0.198 RESID 79 (V): N 113.264 113.264 117.713 -4.449 RESID 79 (V): HA 4.843 4.843 4.299 0.544 RESID 79 (V): C 174.744 174.744 174.504 0.240 RESID 79 (V): CA 59.073 59.073 60.279 -1.206 RESID 79 (V): CB 35.596 35.596 35.426 0.170 RESID 79 (V): H 9.165 9.165 7.605 1.560 RESID 80 (N): N 120.084 120.084 114.043 6.041 RESID 80 (N): HA 4.356 4.356 4.342 0.014 RESID 80 (N): C 175.391 175.391 173.854 1.537 RESID 80 (N): CA 53.734 53.734 53.815 -0.081 RESID 80 (N): CB 37.121 37.121 36.952 0.169 RESID 80 (N): H 8.923 8.923 8.564 0.359 RESID 81 (V): N 119.178 119.178 118.443 0.735 RESID 81 (V): HA 4.747 4.747 4.344 0.403 RESID 81 (V): C 176.340 176.340 177.038 -0.698 RESID 81 (V): CA 63.160 63.160 62.298 0.862 RESID 81 (V): CB 32.130 32.130 31.491 0.639 RESID 81 (V): H 8.282 8.282 7.583 0.699 N HA C CA CB H RESID 13 (G): 0.312 ----- 0.228 0.560 ----- 0.070 RESID 14 (E): -1.678 -0.334 1.426 0.987 1.081 -0.154 RESID 15 (Q): -2.010 -0.251 0.855 0.431 -0.685 0.211 RESID 16 (L): 0.420 -0.305 1.484 1.007 0.397 -0.239 RESID 17 (R): -0.105 -0.064 0.253 0.775 -1.124 -0.168 RESID 18 (Q): -0.205 -0.105 -0.592 0.399 -0.070 0.534 RESID 19 (Q): -3.348 0.357 2.567 -0.103 0.996 -0.252 RESID 20 (G): 1.769 ----- -1.687 1.880 ----- 0.815 RESID 21 (T): -0.501 0.127 -1.481 0.183 -0.153 -0.008 RESID 22 (V): 3.897 -0.222 -2.222 1.002 0.712 0.821 RESID 23 (K): 17.717 0.265 -0.300 -0.229 2.801 0.825 RESID 24 (W): -7.847 -0.208 -0.943 0.030 1.500 -0.181 RESID 25 (F): 0.607 -0.543 -2.224 2.204 0.521 1.025 RESID 26 (N): 2.985 -0.151 ----- -1.023 -0.035 0.016 RESID 27 (A): 2.927 0.129 0.117 -0.873 -0.315 0.489 RESID 28 (T): 0.739 0.045 0.337 0.859 0.164 -0.370 RESID 29 (K): -0.758 -0.117 0.062 0.550 0.848 -0.331 RESID 30 (G): 0.462 ----- -1.185 1.351 ----- 0.193 RESID 31 (F): -6.666 0.353 ----- -1.962 1.464 -0.935 RESID 32 (G): -3.246 ----- -1.566 1.989 ----- 0.495 RESID 33 (F): -0.639 0.121 -0.016 -1.188 0.598 0.010 RESID 34 (I): 1.109 -0.319 -0.924 0.546 1.953 0.378 RESID 35 (T): 3.605 0.171 ----- -0.011 1.768 0.607 RESID 36 (P): ----- -0.015 -0.766 0.365 0.163 ----- RESID 37 (G): 3.020 ----- -6.025 1.213 ----- 0.615 RESID 38 (G): 2.092 ----- 0.474 ----- ----- 0.837 RESID 39 (G): 0.950 ----- 0.266 -0.056 ----- 0.134 RESID 40 (G): -1.049 ----- -0.865 -1.103 ----- -0.135 RESID 41 (E): -5.470 -0.255 0.389 1.142 0.345 -0.351 RESID 42 (D): -3.890 0.068 0.469 1.279 0.226 -0.040 RESID 43 (L): -0.349 -0.109 -1.107 -0.846 0.883 0.523 RESID 44 (F): 5.585 -0.964 -1.672 1.448 0.297 -0.051 RESID 45 (V): -0.655 0.348 3.973 -1.433 -0.954 -0.329 RESID 46 (H): 3.830 -0.045 2.054 2.526 2.964 1.158 RESID 47 (Q): 1.019 ----- ----- ----- ----- -0.507 RESID 48 (T): ----- -0.189 0.816 1.505 0.424 ----- RESID 49 (N): -1.318 0.317 -0.690 1.210 0.868 -0.086 RESID 50 (I): -1.910 -0.062 ----- 0.625 1.790 -0.570 RESID 51 (N): 5.098 ----- 0.986 ----- ----- 1.487 RESID 52 (S): 1.693 -0.277 -0.973 1.391 -0.260 -0.342 RESID 53 (E): -1.685 0.099 0.422 0.321 0.154 -0.138 RESID 54 (G): 1.332 ----- ----- -0.249 ----- 0.541 RESID 55 (F): ----- 0.136 1.272 -4.553 -3.590 ----- RESID 56 (R): -0.554 -0.362 0.393 -0.306 0.345 -0.505 RESID 57 (S): 2.447 ----- ----- ----- ----- -0.729 RESID 58 (L): ----- -0.826 -1.043 -0.589 -1.881 ----- RESID 59 (R): -1.295 -0.078 0.126 -0.230 -0.958 -0.417 RESID 60 (E): 1.524 -0.512 0.840 0.755 -0.473 0.089 RESID 61 (G): 1.559 ----- -0.148 0.608 ----- 0.524 RESID 62 (E): -0.877 -0.001 -0.450 0.732 0.359 0.198 RESID 63 (V): -0.407 -0.079 0.236 0.861 -0.118 0.184 RESID 64 (V): -3.189 0.330 -0.410 -0.736 1.223 -0.348 RESID 65 (E): 0.354 0.124 0.484 -0.490 0.956 0.717 RESID 66 (F): -4.561 -0.000 0.314 0.178 -0.233 -0.150 RESID 67 (E): -0.393 -0.312 -0.656 0.538 -0.461 0.152 RESID 68 (V): -2.776 1.034 0.345 -1.318 2.001 0.100 RESID 69 (E): -1.083 0.095 -0.486 0.148 1.200 0.188 RESID 70 (A): -1.531 -0.159 0.599 0.260 0.073 0.107 RESID 71 (G): -1.413 ----- ----- -0.067 ----- -0.068 RESID 72 (P): ----- 0.066 0.076 -0.331 0.110 ----- RESID 73 (D): -1.670 -0.117 -0.283 -0.963 -0.610 0.022 RESID 74 (G): 0.359 ----- 0.775 0.830 ----- 0.468 RESID 75 (R): 2.297 -0.143 1.456 0.646 -0.749 -0.322 RESID 76 (S): 2.750 -0.296 -1.471 1.458 0.290 0.332 RESID 77 (K): -0.261 0.394 -0.506 -0.331 -0.095 0.199 RESID 78 (A): -1.972 0.318 -0.442 -0.582 0.549 0.198 RESID 79 (V): -4.449 0.544 0.240 -1.206 0.170 1.560 RESID 80 (N): 6.041 0.014 1.537 -0.081 0.169 0.359 RESID 81 (V): 0.735 0.403 -0.698 0.862 0.639 0.699 DATA CS_STAT_INFO N RMS: 3.475 ppm Count: 65 Average Difference: -0.168 +/- 3.498 ppm DATA CS_STAT_INFO HA RMS: 0.395 ppm Count: 76 Average Difference: -0.032 +/- 0.397 ppm DATA CS_STAT_INFO C RMS: 1.347 ppm Count: 62 Average Difference: 0.088 +/- 1.355 ppm DATA CS_STAT_INFO CA RMS: 1.125 ppm Count: 66 Average Difference: -0.219 +/- 1.112 ppm DATA CS_STAT_INFO CB RMS: 1.114 ppm Count: 55 Average Difference: -0.323 +/- 1.075 ppm DATA CS_STAT_INFO HN RMS: 0.568 ppm Count: 65 Average Difference: -0.128 +/- 0.558 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 12 (S): N 116.112 116.112 115.730 0.382 RESID 12 (S): C 175.271 175.271 175.326 -0.055 RESID 12 (S): CA 58.570 58.570 58.802 -0.232 RESID 12 (S): CB 63.984 63.984 63.406 0.578 RESID 12 (S): H 8.422 8.422 8.515 -0.093 RESID 13 (G): N 111.178 111.178 108.621 2.557 RESID 13 (G): C 174.238 174.238 174.042 0.196 RESID 13 (G): CA 45.520 45.520 44.908 0.612 RESID 13 (G): H 8.537 8.537 8.834 -0.297 RESID 14 (E): N 120.547 120.547 122.751 -2.204 RESID 14 (E): HA 4.267 4.267 4.572 -0.305 RESID 14 (E): C 176.455 176.455 176.123 0.332 RESID 14 (E): CA 56.753 56.753 55.774 0.979 RESID 14 (E): CB 30.464 30.464 28.409 2.055 RESID 14 (E): H 8.285 8.285 8.538 -0.253 RESID 15 (Q): N 121.185 121.185 120.991 0.194 RESID 15 (Q): HA 4.349 4.349 4.608 -0.259 RESID 15 (Q): C 175.494 175.494 174.863 0.631 RESID 15 (Q): CA 55.670 55.670 54.056 1.614 RESID 15 (Q): CB 29.410 29.410 29.881 -0.471 RESID 15 (Q): H 8.444 8.444 8.284 0.160 RESID 16 (L): N 123.934 123.934 124.575 -0.641 RESID 16 (L): HA 4.341 4.341 4.631 -0.290 RESID 16 (L): C 176.942 176.942 175.419 1.523 RESID 16 (L): CA 55.504 55.504 54.984 0.520 RESID 16 (L): CB 42.519 42.519 42.393 0.126 RESID 16 (L): H 8.289 8.289 8.641 -0.352 RESID 17 (R): N 122.044 122.044 122.402 -0.358 RESID 17 (R): HA 4.464 4.464 4.373 0.091 RESID 17 (R): C 175.829 175.829 175.780 0.049 RESID 17 (R): CA 55.672 55.672 55.610 0.062 RESID 17 (R): CB 29.830 29.830 30.509 -0.679 RESID 17 (R): H 8.216 8.216 8.365 -0.149 RESID 18 (Q): N 122.488 122.488 123.988 -1.500 RESID 18 (Q): HA 4.334 4.334 4.422 -0.088 RESID 18 (Q): C 172.958 172.958 173.544 -0.586 RESID 18 (Q): CA 54.900 54.900 54.815 0.085 RESID 18 (Q): CB 32.620 32.620 32.004 0.616 RESID 18 (Q): H 8.573 8.573 7.919 0.654 RESID 19 (Q): N 116.301 116.301 122.329 -6.028 RESID 19 (Q): HA 5.378 5.378 5.123 0.255 RESID 19 (Q): C 176.902 176.902 174.604 2.298 RESID 19 (Q): CA 54.215 54.215 54.217 -0.002 RESID 19 (Q): CB 34.638 34.638 34.006 0.632 RESID 19 (Q): H 8.146 8.146 8.408 -0.262 RESID 20 (G): N 109.745 109.745 108.742 1.003 RESID 20 (G): C 170.989 170.989 172.634 -1.645 RESID 20 (G): CA 45.935 45.935 44.181 1.754 RESID 20 (G): H 8.998 8.998 8.119 0.879 RESID 21 (T): N 112.645 112.645 113.801 -1.156 RESID 21 (T): HA 5.361 5.361 5.461 -0.100 RESID 21 (T): C 174.553 174.553 176.462 -1.909 RESID 21 (T): CA 60.025 60.025 59.509 0.516 RESID 21 (T): CB 71.720 71.720 71.579 0.141 RESID 21 (T): H 8.312 8.312 8.061 0.251 RESID 22 (V): N 125.915 125.915 123.665 2.250 RESID 22 (V): HA 3.649 3.649 3.765 -0.116 RESID 22 (V): C 175.553 175.553 177.746 -2.193 RESID 22 (V): CA 64.618 64.618 66.212 -1.594 RESID 22 (V): CB 31.621 31.621 31.504 0.117 RESID 22 (V): H 9.092 9.092 8.238 0.854 RESID 23 (K): N 135.790 135.790 120.987 14.803 RESID 23 (K): HA 4.301 4.301 4.042 0.259 RESID 23 (K): C 176.301 176.301 176.565 -0.264 RESID 23 (K): CA 58.610 58.610 58.667 -0.057 RESID 23 (K): CB 34.300 34.300 32.035 2.265 RESID 23 (K): H 9.276 9.276 8.493 0.783 RESID 24 (W): N 111.651 111.651 118.235 -6.584 RESID 24 (W): HA 4.623 4.623 4.844 -0.221 RESID 24 (W): C 173.628 173.628 174.809 -1.181 RESID 24 (W): CA 56.300 56.300 56.152 0.148 RESID 24 (W): CB 31.260 31.260 29.230 2.030 RESID 24 (W): H 7.455 7.455 7.715 -0.260 RESID 25 (F): N 121.305 121.305 120.513 0.792 RESID 25 (F): HA 4.285 4.285 4.793 -0.508 RESID 25 (F): C 172.354 172.354 174.852 -2.498 RESID 25 (F): CA 59.372 59.372 57.127 2.245 RESID 25 (F): CB 42.569 42.569 42.147 0.422 RESID 25 (F): H 9.074 9.074 8.018 1.056 RESID 26 (N): N 126.976 126.976 124.160 2.816 RESID 26 (N): HA 4.812 4.812 4.937 -0.125 RESID 26 (N): CA 51.412 51.412 52.239 -0.827 RESID 26 (N): CB 39.086 39.086 39.440 -0.354 RESID 26 (N): H 8.159 8.159 8.119 0.040 RESID 27 (A): N 128.245 128.245 126.137 2.108 RESID 27 (A): HA 4.121 4.121 3.935 0.186 RESID 27 (A): C 179.031 179.031 178.890 0.141 RESID 27 (A): CA 54.425 54.425 55.302 -0.877 RESID 27 (A): CB 18.374 18.374 19.177 -0.803 RESID 27 (A): H 9.036 9.036 8.587 0.449 RESID 28 (T): N 113.994 113.994 111.738 2.256 RESID 28 (T): HA 4.068 4.068 3.994 0.074 RESID 28 (T): C 176.084 176.084 175.870 0.214 RESID 28 (T): CA 65.820 65.820 65.095 0.725 RESID 28 (T): CB 68.291 68.291 68.133 0.158 RESID 28 (T): H 8.065 8.065 8.191 -0.126 RESID 29 (K): N 118.922 118.922 120.269 -1.347 RESID 29 (K): HA 4.256 4.256 4.279 -0.023 RESID 29 (K): C 177.201 177.201 177.333 -0.132 RESID 29 (K): CA 56.888 56.888 56.385 0.503 RESID 29 (K): CB 33.740 33.740 32.454 1.286 RESID 29 (K): H 7.446 7.446 7.877 -0.431 RESID 30 (G): N 107.601 107.601 107.592 0.009 RESID 30 (G): C 172.004 172.004 173.096 -1.092 RESID 30 (G): CA 46.404 46.404 45.193 1.211 RESID 30 (G): H 8.115 8.115 7.903 0.212 RESID 31 (F): N 112.488 112.488 119.090 -6.602 RESID 31 (F): HA 5.007 5.007 4.458 0.549 RESID 31 (F): CA 55.278 55.278 57.352 -2.074 RESID 31 (F): CB 42.388 42.388 40.840 1.548 RESID 31 (F): H 6.594 6.594 7.514 -0.920 RESID 32 (G): N 105.986 105.986 109.262 -3.276 RESID 32 (G): C 170.292 170.292 172.012 -1.720 RESID 32 (G): CA 45.369 45.369 43.554 1.815 RESID 32 (G): H 8.144 8.144 7.972 0.172 RESID 33 (F): N 115.319 115.319 115.843 -0.524 RESID 33 (F): HA 5.463 5.463 5.373 0.090 RESID 33 (F): C 175.037 175.037 175.045 -0.008 RESID 33 (F): CA 56.295 56.295 57.515 -1.220 RESID 33 (F): CB 44.792 44.792 44.303 0.488 RESID 33 (F): H 7.971 7.971 7.944 0.027 RESID 34 (I): N 122.140 122.140 120.807 1.333 RESID 34 (I): HA 4.317 4.317 4.712 -0.395 RESID 34 (I): C 174.526 174.526 175.322 -0.796 RESID 34 (I): CA 59.797 59.797 59.708 0.089 RESID 34 (I): CB 42.583 42.583 40.601 1.982 RESID 34 (I): H 9.511 9.511 9.213 0.298 RESID 35 (T): N 126.580 126.580 118.897 7.683 RESID 35 (T): HA 5.143 5.143 5.091 0.052 RESID 35 (T): CA 59.330 59.330 58.413 0.917 RESID 35 (T): CB 70.258 70.258 68.780 1.478 RESID 35 (T): H 9.416 9.416 8.724 0.692 RESID 36 (P): HA 4.599 4.599 4.588 0.011 RESID 36 (P): C 177.390 177.390 177.817 -0.427 RESID 36 (P): CA 63.220 63.220 63.199 0.021 RESID 36 (P): CB 32.470 32.470 32.044 0.426 RESID 37 (G): N 112.033 112.033 110.321 1.712 RESID 37 (G): C 169.261 169.261 174.521 -5.260 RESID 37 (G): CA 46.457 46.457 44.638 1.819 RESID 37 (G): H 9.349 9.349 8.681 0.668 RESID 38 (G): N 109.050 109.050 108.810 0.240 RESID 38 (G): C 175.177 175.177 174.666 0.511 RESID 38 (G): H 8.756 8.756 7.798 0.958 RESID 39 (G): N 107.730 107.730 106.657 1.073 RESID 39 (G): C 173.870 173.870 173.819 0.051 RESID 39 (G): CA 44.258 44.258 45.193 -0.935 RESID 39 (G): H 7.725 7.725 7.757 -0.032 RESID 40 (G): N 107.183 107.183 111.386 -4.203 RESID 40 (G): C 173.067 173.067 173.656 -0.589 RESID 40 (G): CA 43.760 43.760 45.514 -1.754 RESID 40 (G): H 8.096 8.096 8.037 0.059 RESID 41 (E): N 119.455 119.455 123.516 -4.061 RESID 41 (E): HA 4.178 4.178 4.527 -0.349 RESID 41 (E): C 175.900 175.900 175.079 0.821 RESID 41 (E): CA 56.377 56.377 55.184 1.193 RESID 41 (E): CB 30.600 30.600 30.830 -0.230 RESID 41 (E): H 8.199 8.199 8.501 -0.302 RESID 42 (D): N 119.784 119.784 123.708 -3.924 RESID 42 (D): HA 4.857 4.857 5.108 -0.251 RESID 42 (D): C 176.474 176.474 176.261 0.213 RESID 42 (D): CA 55.441 55.441 53.588 1.853 RESID 42 (D): CB 41.488 41.488 41.087 0.400 RESID 42 (D): H 8.277 8.277 8.390 -0.113 RESID 43 (L): N 122.515 122.515 120.063 2.452 RESID 43 (L): HA 4.687 4.687 5.038 -0.351 RESID 43 (L): C 175.759 175.759 175.937 -0.178 RESID 43 (L): CA 53.304 53.304 53.304 0.000 RESID 43 (L): CB 45.449 45.449 44.425 1.024 RESID 43 (L): H 9.423 9.423 8.555 0.868 RESID 44 (F): N 125.962 125.962 117.805 8.157 RESID 44 (F): HA 3.922 3.922 5.076 -1.154 RESID 44 (F): C 172.844 172.844 174.674 -1.830 RESID 44 (F): CA 57.880 57.880 55.941 1.939 RESID 44 (F): CB 40.350 40.350 39.999 0.351 RESID 44 (F): H 8.465 8.465 8.044 0.421 RESID 45 (V): N 123.552 123.552 123.256 0.296 RESID 45 (V): HA 4.657 4.657 4.378 0.279 RESID 45 (V): C 177.433 177.433 174.120 3.313 RESID 45 (V): CA 58.460 58.460 59.943 -1.483 RESID 45 (V): CB 34.884 34.884 35.261 -0.377 RESID 45 (V): H 7.715 7.715 7.998 -0.283 RESID 46 (H): N 127.300 127.300 126.318 0.982 RESID 46 (H): HA 4.825 4.825 4.827 -0.002 RESID 46 (H): C 176.469 176.469 174.269 2.200 RESID 46 (H): CA 55.929 55.929 55.330 0.599 RESID 46 (H): CB 34.399 34.399 32.079 2.320 RESID 46 (H): H 9.104 9.104 8.565 0.539 RESID 47 (Q): N 125.105 125.105 123.106 1.999 RESID 47 (Q): H 8.352 8.352 7.985 0.367 RESID 48 (T): HA 4.310 4.310 4.319 -0.010 RESID 48 (T): C 175.568 175.568 174.989 0.579 RESID 48 (T): CA 64.770 64.770 63.166 1.604 RESID 48 (T): CB 70.054 70.054 69.770 0.284 RESID 49 (N): N 118.142 118.142 119.275 -1.133 RESID 49 (N): HA 5.160 5.160 4.829 0.331 RESID 49 (N): C 172.914 172.914 173.710 -0.796 RESID 49 (N): CA 54.351 54.351 53.311 1.040 RESID 49 (N): CB 40.527 40.527 39.450 1.077 RESID 49 (N): H 8.452 8.452 8.456 -0.004 RESID 50 (I): N 119.226 119.226 121.559 -2.333 RESID 50 (I): HA 4.112 4.112 4.193 -0.081 RESID 50 (I): CA 61.606 61.606 60.518 1.088 RESID 50 (I): CB 38.362 38.362 36.651 1.711 RESID 50 (I): H 7.354 7.354 7.788 -0.434 RESID 51 (N): N 128.460 128.460 122.521 5.939 RESID 51 (N): C 174.614 174.614 174.254 0.360 RESID 51 (N): H 9.266 9.266 7.948 1.318 RESID 52 (S): N 117.246 117.246 115.910 1.336 RESID 52 (S): HA 4.413 4.413 4.626 -0.213 RESID 52 (S): C 174.139 174.139 174.311 -0.172 RESID 52 (S): CA 58.378 58.378 57.987 0.391 RESID 52 (S): CB 64.371 64.371 64.376 -0.005 RESID 52 (S): H 7.973 7.973 8.319 -0.346 RESID 53 (E): N 123.628 123.628 120.213 3.415 RESID 53 (E): HA 4.298 4.298 4.310 -0.012 RESID 53 (E): C 176.960 176.960 175.683 1.277 RESID 53 (E): CA 57.270 57.270 56.386 0.884 RESID 53 (E): CB 29.861 29.861 29.819 0.042 RESID 53 (E): H 8.641 8.641 8.441 0.200 RESID 54 (G): N 110.282 110.282 108.427 1.855 RESID 54 (G): CA 44.600 44.600 44.564 0.036 RESID 54 (G): H 8.225 8.225 7.883 0.342 RESID 55 (F): HA 4.820 4.820 4.836 -0.016 RESID 55 (F): C 175.836 175.836 175.124 0.712 RESID 55 (F): CA 52.690 52.690 57.303 -4.613 RESID 55 (F): CB 38.095 38.095 41.187 -3.092 RESID 56 (R): N 120.907 120.907 123.456 -2.549 RESID 56 (R): HA 4.264 4.264 4.605 -0.341 RESID 56 (R): C 175.618 175.618 176.255 -0.637 RESID 56 (R): CA 55.510 55.510 55.662 -0.152 RESID 56 (R): CB 32.020 32.020 30.831 1.189 RESID 56 (R): H 8.153 8.153 8.850 -0.697 RESID 57 (S): N 123.117 123.117 121.576 1.541 RESID 57 (S): H 7.834 7.834 8.684 -0.850 RESID 58 (L): HA 4.280 4.280 4.822 -0.542 RESID 58 (L): C 174.842 174.842 175.881 -1.039 RESID 58 (L): CA 53.760 53.760 54.633 -0.873 RESID 58 (L): CB 42.580 42.580 43.752 -1.172 RESID 59 (R): N 119.557 119.557 121.425 -1.868 RESID 59 (R): HA 4.585 4.585 4.653 -0.068 RESID 59 (R): C 175.256 175.256 175.547 -0.291 RESID 59 (R): CA 54.112 54.112 54.731 -0.619 RESID 59 (R): CB 32.970 32.970 32.509 0.461 RESID 59 (R): H 8.529 8.529 8.899 -0.370 RESID 60 (E): N 121.597 121.597 120.591 1.006 RESID 60 (E): HA 3.581 3.581 4.077 -0.496 RESID 60 (E): C 177.281 177.281 176.928 0.353 RESID 60 (E): CA 58.301 58.301 57.511 0.790 RESID 60 (E): CB 29.261 29.261 29.969 -0.708 RESID 60 (E): H 8.691 8.691 8.578 0.113 RESID 61 (G): N 113.554 113.554 111.337 2.217 RESID 61 (G): C 174.068 174.068 174.555 -0.487 RESID 61 (G): CA 45.243 45.243 44.748 0.495 RESID 61 (G): H 9.151 9.151 8.717 0.434 RESID 62 (E): N 121.639 121.639 122.451 -0.812 RESID 62 (E): HA 4.204 4.204 4.263 -0.059 RESID 62 (E): C 175.439 175.439 176.327 -0.888 RESID 62 (E): CA 57.342 57.342 57.029 0.313 RESID 62 (E): CB 30.925 30.925 30.562 0.363 RESID 62 (E): H 7.889 7.889 7.698 0.191 RESID 63 (V): N 125.003 125.003 127.382 -2.379 RESID 63 (V): HA 4.748 4.748 4.850 -0.102 RESID 63 (V): C 176.639 176.639 176.205 0.434 RESID 63 (V): CA 62.631 62.631 61.876 0.755 RESID 63 (V): CB 32.357 32.357 32.707 -0.350 RESID 63 (V): H 8.477 8.477 8.458 0.019 RESID 64 (V): N 120.113 120.113 121.731 -1.618 RESID 64 (V): HA 5.004 5.004 4.937 0.067 RESID 64 (V): C 173.790 173.790 174.607 -0.817 RESID 64 (V): CA 58.609 58.609 59.050 -0.441 RESID 64 (V): CB 36.360 36.360 34.962 1.398 RESID 64 (V): H 8.686 8.686 9.078 -0.392 RESID 65 (E): N 120.433 120.433 119.459 0.974 RESID 65 (E): HA 5.447 5.447 5.560 -0.113 RESID 65 (E): C 175.584 175.584 175.147 0.437 RESID 65 (E): CA 54.390 54.390 54.920 -0.530 RESID 65 (E): CB 34.003 34.003 33.508 0.495 RESID 65 (E): H 9.003 9.003 8.381 0.622 RESID 66 (F): N 116.104 116.104 118.050 -1.946 RESID 66 (F): HA 5.061 5.061 4.986 0.075 RESID 66 (F): C 173.001 173.001 172.637 0.364 RESID 66 (F): CA 56.857 56.857 57.222 -0.365 RESID 66 (F): CB 41.432 41.432 40.919 0.513 RESID 66 (F): H 8.172 8.172 8.019 0.153 RESID 67 (E): N 117.574 117.574 117.938 -0.364 RESID 67 (E): HA 4.872 4.872 5.190 -0.318 RESID 67 (E): C 175.327 175.327 175.662 -0.335 RESID 67 (E): CA 54.641 54.641 54.022 0.619 RESID 67 (E): CB 33.020 33.020 33.724 -0.703 RESID 67 (E): H 8.668 8.668 8.541 0.127 RESID 68 (V): N 120.881 120.881 122.306 -1.425 RESID 68 (V): HA 5.012 5.012 4.267 0.745 RESID 68 (V): C 176.140 176.140 175.684 0.456 RESID 68 (V): CA 62.338 62.338 62.708 -0.370 RESID 68 (V): CB 34.006 34.006 32.237 1.769 RESID 68 (V): H 8.748 8.748 8.667 0.081 RESID 69 (E): N 128.110 128.110 128.825 -0.715 RESID 69 (E): HA 4.705 4.705 4.555 0.150 RESID 69 (E): C 174.573 174.573 175.142 -0.569 RESID 69 (E): CA 54.953 54.953 54.812 0.141 RESID 69 (E): CB 34.290 34.290 32.381 1.909 RESID 69 (E): H 9.070 9.070 8.861 0.209 RESID 70 (A): N 127.944 127.944 130.628 -2.684 RESID 70 (A): HA 5.004 5.004 4.985 0.019 RESID 70 (A): C 178.073 178.073 177.606 0.467 RESID 70 (A): CA 50.959 50.959 51.292 -0.333 RESID 70 (A): CB 19.489 19.489 19.226 0.263 RESID 70 (A): H 8.671 8.671 8.649 0.022 RESID 71 (G): N 110.340 110.340 111.692 -1.352 RESID 71 (G): CA 44.016 44.016 43.943 0.073 RESID 71 (G): H 8.445 8.445 8.665 -0.220 RESID 72 (P): HA 4.417 4.417 4.380 0.037 RESID 72 (P): C 176.835 176.835 176.693 0.142 RESID 72 (P): CA 64.160 64.160 64.088 0.072 RESID 72 (P): CB 31.880 31.880 31.961 -0.081 RESID 73 (D): N 116.498 116.498 117.154 -0.656 RESID 73 (D): HA 4.515 4.515 4.671 -0.156 RESID 73 (D): C 176.775 176.775 176.911 -0.136 RESID 73 (D): CA 53.547 53.547 55.938 -2.391 RESID 73 (D): CB 40.234 40.234 41.201 -0.967 RESID 73 (D): H 8.248 8.248 8.219 0.029 RESID 74 (G): N 107.369 107.369 107.037 0.332 RESID 74 (G): C 174.331 174.331 173.795 0.536 RESID 74 (G): CA 45.578 45.578 44.824 0.754 RESID 74 (G): H 8.153 8.153 7.875 0.279 RESID 75 (R): N 120.942 120.942 119.058 1.884 RESID 75 (R): HA 4.542 4.542 4.604 -0.062 RESID 75 (R): C 176.652 176.652 175.291 1.361 RESID 75 (R): CA 55.658 55.658 55.279 0.379 RESID 75 (R): CB 30.909 30.909 31.439 -0.530 RESID 75 (R): H 7.670 7.670 8.097 -0.427 RESID 76 (S): N 120.181 120.181 116.553 3.628 RESID 76 (S): HA 5.035 5.035 5.093 -0.058 RESID 76 (S): C 172.816 172.816 174.396 -1.580 RESID 76 (S): CA 59.080 59.080 57.207 1.873 RESID 76 (S): CB 64.850 64.850 64.735 0.115 RESID 76 (S): H 8.808 8.808 8.452 0.356 RESID 77 (K): N 121.202 121.202 123.542 -2.340 RESID 77 (K): HA 5.174 5.174 4.696 0.478 RESID 77 (K): C 173.706 173.706 174.435 -0.729 RESID 77 (K): CA 54.599 54.599 56.078 -1.479 RESID 77 (K): CB 36.035 36.035 37.099 -1.063 RESID 77 (K): H 8.982 8.982 8.020 0.962 RESID 78 (A): N 124.064 124.064 127.807 -3.743 RESID 78 (A): HA 5.004 5.004 5.175 -0.171 RESID 78 (A): C 175.979 175.979 176.326 -0.347 RESID 78 (A): CA 50.445 50.445 50.801 -0.356 RESID 78 (A): CB 20.136 20.136 20.297 -0.161 RESID 78 (A): H 8.706 8.706 8.491 0.215 RESID 79 (V): N 113.264 113.264 117.001 -3.737 RESID 79 (V): HA 4.843 4.843 4.441 0.402 RESID 79 (V): C 174.744 174.744 174.426 0.318 RESID 79 (V): CA 59.073 59.073 59.824 -0.751 RESID 79 (V): CB 35.596 35.596 35.371 0.225 RESID 79 (V): H 9.165 9.165 7.682 1.483 RESID 80 (N): N 120.084 120.084 114.688 5.396 RESID 80 (N): HA 4.356 4.356 4.323 0.033 RESID 80 (N): C 175.391 175.391 174.332 1.059 RESID 80 (N): CA 53.734 53.734 53.666 0.068 RESID 80 (N): CB 37.121 37.121 36.474 0.647 RESID 80 (N): H 8.923 8.923 8.636 0.287 RESID 81 (V): N 119.178 119.178 119.005 0.173 RESID 81 (V): HA 4.747 4.747 4.558 0.189 RESID 81 (V): C 176.340 176.340 176.213 0.127 RESID 81 (V): CA 63.160 63.160 62.926 0.234 RESID 81 (V): CB 32.130 32.130 31.890 0.240 RESID 81 (V): H 8.282 8.282 7.804 0.478 N HA C CA CB H RESID 13 (G): 2.557 ----- 0.196 0.612 ----- -0.297 RESID 14 (E): -2.204 -0.305 0.332 0.979 2.055 -0.253 RESID 15 (Q): 0.194 -0.259 0.631 1.614 -0.471 0.160 RESID 16 (L): -0.641 -0.290 1.523 0.520 0.126 -0.352 RESID 17 (R): -0.358 0.091 0.049 0.062 -0.679 -0.149 RESID 18 (Q): -1.500 -0.088 -0.586 0.085 0.616 0.654 RESID 19 (Q): -6.028 0.255 2.298 -0.002 0.632 -0.262 RESID 20 (G): 1.003 ----- -1.645 1.754 ----- 0.879 RESID 21 (T): -1.156 -0.100 -1.909 0.516 0.141 0.251 RESID 22 (V): 2.250 -0.116 -2.193 -1.594 0.117 0.854 RESID 23 (K): 14.803 0.259 -0.264 -0.057 2.265 0.783 RESID 24 (W): -6.584 -0.221 -1.181 0.148 2.030 -0.260 RESID 25 (F): 0.792 -0.508 -2.498 2.245 0.422 1.056 RESID 26 (N): 2.816 -0.125 ----- -0.827 -0.354 0.040 RESID 27 (A): 2.108 0.186 0.141 -0.877 -0.803 0.449 RESID 28 (T): 2.256 0.074 0.214 0.725 0.158 -0.126 RESID 29 (K): -1.347 -0.023 -0.132 0.503 1.286 -0.431 RESID 30 (G): 0.009 ----- -1.092 1.211 ----- 0.212 RESID 31 (F): -6.602 0.549 ----- -2.074 1.548 -0.920 RESID 32 (G): -3.276 ----- -1.720 1.815 ----- 0.172 RESID 33 (F): -0.524 0.090 -0.008 -1.220 0.488 0.027 RESID 34 (I): 1.333 -0.395 -0.796 0.089 1.982 0.298 RESID 35 (T): 7.683 0.052 ----- 0.917 1.478 0.692 RESID 36 (P): ----- 0.011 -0.427 0.021 0.426 ----- RESID 37 (G): 1.712 ----- -5.260 1.819 ----- 0.668 RESID 38 (G): 0.240 ----- 0.511 ----- ----- 0.958 RESID 39 (G): 1.073 ----- 0.051 -0.935 ----- -0.032 RESID 40 (G): -4.203 ----- -0.589 -1.754 ----- 0.059 RESID 41 (E): -4.061 -0.349 0.821 1.193 -0.230 -0.302 RESID 42 (D): -3.924 -0.251 0.213 1.853 0.400 -0.113 RESID 43 (L): 2.452 -0.351 -0.178 0.000 1.024 0.868 RESID 44 (F): 8.157 -1.154 -1.830 1.939 0.351 0.421 RESID 45 (V): 0.296 0.279 3.313 -1.483 -0.377 -0.283 RESID 46 (H): 0.982 -0.002 2.200 0.599 2.320 0.539 RESID 47 (Q): 1.999 ----- ----- ----- ----- 0.367 RESID 48 (T): ----- -0.010 0.579 1.604 0.284 ----- RESID 49 (N): -1.133 0.331 -0.796 1.040 1.077 -0.004 RESID 50 (I): -2.333 -0.081 ----- 1.088 1.711 -0.434 RESID 51 (N): 5.939 ----- 0.360 ----- ----- 1.318 RESID 52 (S): 1.336 -0.213 -0.172 0.391 -0.005 -0.346 RESID 53 (E): 3.415 -0.012 1.277 0.884 0.042 0.200 RESID 54 (G): 1.855 ----- ----- 0.036 ----- 0.342 RESID 55 (F): ----- -0.016 0.712 -4.613 -3.092 ----- RESID 56 (R): -2.549 -0.341 -0.637 -0.152 1.189 -0.697 RESID 57 (S): 1.541 ----- ----- ----- ----- -0.850 RESID 58 (L): ----- -0.542 -1.039 -0.873 -1.172 ----- RESID 59 (R): -1.868 -0.068 -0.291 -0.619 0.461 -0.370 RESID 60 (E): 1.006 -0.496 0.353 0.790 -0.708 0.113 RESID 61 (G): 2.217 ----- -0.487 0.495 ----- 0.434 RESID 62 (E): -0.812 -0.059 -0.888 0.313 0.363 0.191 RESID 63 (V): -2.379 -0.102 0.434 0.755 -0.350 0.019 RESID 64 (V): -1.618 0.067 -0.817 -0.441 1.398 -0.392 RESID 65 (E): 0.974 -0.113 0.437 -0.530 0.495 0.622 RESID 66 (F): -1.946 0.075 0.364 -0.365 0.513 0.153 RESID 67 (E): -0.364 -0.318 -0.335 0.619 -0.703 0.127 RESID 68 (V): -1.425 0.745 0.456 -0.370 1.769 0.081 RESID 69 (E): -0.715 0.150 -0.569 0.141 1.909 0.209 RESID 70 (A): -2.684 0.019 0.467 -0.333 0.263 0.022 RESID 71 (G): -1.352 ----- ----- 0.073 ----- -0.220 RESID 72 (P): ----- 0.037 0.142 0.072 -0.081 ----- RESID 73 (D): -0.656 -0.156 -0.136 -2.391 -0.967 0.029 RESID 74 (G): 0.332 ----- 0.536 0.754 ----- 0.279 RESID 75 (R): 1.884 -0.062 1.361 0.379 -0.530 -0.427 RESID 76 (S): 3.628 -0.058 -1.580 1.873 0.115 0.356 RESID 77 (K): -2.340 0.478 -0.729 -1.479 -1.063 0.962 RESID 78 (A): -3.743 -0.171 -0.347 -0.356 -0.161 0.215 RESID 79 (V): -3.737 0.402 0.318 -0.751 0.225 1.483 RESID 80 (N): 5.396 0.033 1.059 0.068 0.647 0.287 RESID 81 (V): 0.173 0.189 0.127 0.234 0.240 0.478 DATA CS_STAT_INFO N RMS: 3.441 ppm Count: 65 Average Difference: -0.165 +/- 3.464 ppm DATA CS_STAT_INFO HA RMS: 0.384 ppm Count: 76 Average Difference: -0.007 +/- 0.387 ppm DATA CS_STAT_INFO C RMS: 1.239 ppm Count: 62 Average Difference: 0.157 +/- 1.239 ppm DATA CS_STAT_INFO CA RMS: 1.175 ppm Count: 66 Average Difference: -0.129 +/- 1.177 ppm DATA CS_STAT_INFO CB RMS: 1.079 ppm Count: 55 Average Difference: -0.389 +/- 1.015 ppm DATA CS_STAT_INFO HN RMS: 0.516 ppm Count: 65 Average Difference: -0.165 +/- 0.493 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 12 (S): N 116.112 116.112 117.716 -1.604 RESID 12 (S): C 175.271 175.271 175.680 -0.409 RESID 12 (S): CA 58.570 58.570 57.958 0.612 RESID 12 (S): CB 63.984 63.984 63.565 0.419 RESID 12 (S): H 8.422 8.422 8.324 0.098 RESID 13 (G): N 111.178 111.178 115.486 -4.308 RESID 13 (G): C 174.238 174.238 174.858 -0.620 RESID 13 (G): CA 45.520 45.520 45.064 0.456 RESID 13 (G): H 8.537 8.537 8.976 -0.439 RESID 14 (E): N 120.547 120.547 119.660 0.887 RESID 14 (E): HA 4.267 4.267 4.531 -0.264 RESID 14 (E): C 176.455 176.455 175.894 0.561 RESID 14 (E): CA 56.753 56.753 56.236 0.517 RESID 14 (E): CB 30.464 30.464 29.359 1.105 RESID 14 (E): H 8.285 8.285 8.806 -0.521 RESID 15 (Q): N 121.185 121.185 118.678 2.507 RESID 15 (Q): HA 4.349 4.349 4.413 -0.064 RESID 15 (Q): C 175.494 175.494 175.304 0.190 RESID 15 (Q): CA 55.670 55.670 55.264 0.406 RESID 15 (Q): CB 29.410 29.410 29.707 -0.297 RESID 15 (Q): H 8.444 8.444 7.444 1.000 RESID 16 (L): N 123.934 123.934 124.666 -0.732 RESID 16 (L): HA 4.341 4.341 4.504 -0.163 RESID 16 (L): C 176.942 176.942 175.512 1.430 RESID 16 (L): CA 55.504 55.504 54.154 1.350 RESID 16 (L): CB 42.519 42.519 40.488 2.031 RESID 16 (L): H 8.289 8.289 8.511 -0.222 RESID 17 (R): N 122.044 122.044 120.999 1.045 RESID 17 (R): HA 4.464 4.464 4.623 -0.159 RESID 17 (R): C 175.829 175.829 175.724 0.105 RESID 17 (R): CA 55.672 55.672 54.479 1.193 RESID 17 (R): CB 29.830 29.830 30.365 -0.535 RESID 17 (R): H 8.216 8.216 8.201 0.015 RESID 18 (Q): N 122.488 122.488 123.756 -1.268 RESID 18 (Q): HA 4.334 4.334 4.485 -0.151 RESID 18 (Q): C 172.958 172.958 173.365 -0.407 RESID 18 (Q): CA 54.900 54.900 54.111 0.789 RESID 18 (Q): CB 32.620 32.620 32.476 0.144 RESID 18 (Q): H 8.573 8.573 7.879 0.694 RESID 19 (Q): N 116.301 116.301 119.267 -2.966 RESID 19 (Q): HA 5.378 5.378 5.415 -0.037 RESID 19 (Q): C 176.902 176.902 174.316 2.586 RESID 19 (Q): CA 54.215 54.215 53.451 0.764 RESID 19 (Q): CB 34.638 34.638 33.186 1.452 RESID 19 (Q): H 8.146 8.146 8.274 -0.128 RESID 20 (G): N 109.745 109.745 107.792 1.953 RESID 20 (G): C 170.989 170.989 172.898 -1.909 RESID 20 (G): CA 45.935 45.935 44.251 1.684 RESID 20 (G): H 8.998 8.998 8.400 0.598 RESID 21 (T): N 112.645 112.645 112.585 0.060 RESID 21 (T): HA 5.361 5.361 5.298 0.063 RESID 21 (T): C 174.553 174.553 175.568 -1.015 RESID 21 (T): CA 60.025 60.025 59.754 0.271 RESID 21 (T): CB 71.720 71.720 72.077 -0.357 RESID 21 (T): H 8.312 8.312 8.196 0.116 RESID 22 (V): N 125.915 125.915 121.838 4.077 RESID 22 (V): HA 3.649 3.649 4.025 -0.376 RESID 22 (V): C 175.553 175.553 177.783 -2.230 RESID 22 (V): CA 64.618 64.618 63.391 1.227 RESID 22 (V): CB 31.621 31.621 31.197 0.424 RESID 22 (V): H 9.092 9.092 8.251 0.841 RESID 23 (K): N 135.790 135.790 119.536 16.254 RESID 23 (K): HA 4.301 4.301 3.955 0.346 RESID 23 (K): C 176.301 176.301 176.478 -0.177 RESID 23 (K): CA 58.610 58.610 58.868 -0.258 RESID 23 (K): CB 34.300 34.300 31.311 2.989 RESID 23 (K): H 9.276 9.276 8.488 0.788 RESID 24 (W): N 111.651 111.651 119.288 -7.637 RESID 24 (W): HA 4.623 4.623 4.816 -0.193 RESID 24 (W): C 173.628 173.628 174.786 -1.158 RESID 24 (W): CA 56.300 56.300 55.437 0.863 RESID 24 (W): CB 31.260 31.260 29.843 1.417 RESID 24 (W): H 7.455 7.455 7.523 -0.068 RESID 25 (F): N 121.305 121.305 121.499 -0.194 RESID 25 (F): HA 4.285 4.285 4.868 -0.583 RESID 25 (F): C 172.354 172.354 174.310 -1.956 RESID 25 (F): CA 59.372 59.372 56.395 2.977 RESID 25 (F): CB 42.569 42.569 42.807 -0.238 RESID 25 (F): H 9.074 9.074 8.179 0.895 RESID 26 (N): N 126.976 126.976 123.140 3.836 RESID 26 (N): HA 4.812 4.812 5.163 -0.351 RESID 26 (N): CA 51.412 51.412 51.881 -0.469 RESID 26 (N): CB 39.086 39.086 38.547 0.539 RESID 26 (N): H 8.159 8.159 8.509 -0.350 RESID 27 (A): N 128.245 128.245 127.791 0.454 RESID 27 (A): HA 4.121 4.121 4.249 -0.128 RESID 27 (A): C 179.031 179.031 178.908 0.123 RESID 27 (A): CA 54.425 54.425 55.218 -0.793 RESID 27 (A): CB 18.374 18.374 18.913 -0.539 RESID 27 (A): H 9.036 9.036 8.701 0.335 RESID 28 (T): N 113.994 113.994 113.428 0.566 RESID 28 (T): HA 4.068 4.068 4.048 0.020 RESID 28 (T): C 176.084 176.084 175.737 0.347 RESID 28 (T): CA 65.820 65.820 65.161 0.659 RESID 28 (T): CB 68.291 68.291 68.235 0.056 RESID 28 (T): H 8.065 8.065 8.335 -0.270 RESID 29 (K): N 118.922 118.922 118.980 -0.058 RESID 29 (K): HA 4.256 4.256 4.456 -0.200 RESID 29 (K): C 177.201 177.201 177.030 0.171 RESID 29 (K): CA 56.888 56.888 56.499 0.389 RESID 29 (K): CB 33.740 33.740 32.658 1.082 RESID 29 (K): H 7.446 7.446 8.067 -0.621 RESID 30 (G): N 107.601 107.601 106.926 0.675 RESID 30 (G): C 172.004 172.004 173.184 -1.180 RESID 30 (G): CA 46.404 46.404 45.227 1.177 RESID 30 (G): H 8.115 8.115 7.584 0.531 RESID 31 (F): N 112.488 112.488 117.810 -5.322 RESID 31 (F): HA 5.007 5.007 4.732 0.275 RESID 31 (F): CA 55.278 55.278 56.935 -1.657 RESID 31 (F): CB 42.388 42.388 42.683 -0.295 RESID 31 (F): H 6.594 6.594 8.009 -1.415 RESID 32 (G): N 105.986 105.986 105.202 0.784 RESID 32 (G): C 170.292 170.292 171.356 -1.064 RESID 32 (G): CA 45.369 45.369 45.049 0.320 RESID 32 (G): H 8.144 8.144 7.438 0.706 RESID 33 (F): N 115.319 115.319 116.444 -1.125 RESID 33 (F): HA 5.463 5.463 5.252 0.211 RESID 33 (F): C 175.037 175.037 174.735 0.302 RESID 33 (F): CA 56.295 56.295 57.303 -1.008 RESID 33 (F): CB 44.792 44.792 44.203 0.589 RESID 33 (F): H 7.971 7.971 7.722 0.249 RESID 34 (I): N 122.140 122.140 120.809 1.331 RESID 34 (I): HA 4.317 4.317 4.725 -0.408 RESID 34 (I): C 174.526 174.526 175.393 -0.867 RESID 34 (I): CA 59.797 59.797 59.717 0.080 RESID 34 (I): CB 42.583 42.583 40.700 1.883 RESID 34 (I): H 9.511 9.511 9.156 0.355 RESID 35 (T): N 126.580 126.580 118.954 7.626 RESID 35 (T): HA 5.143 5.143 4.963 0.180 RESID 35 (T): CA 59.330 59.330 58.846 0.484 RESID 35 (T): CB 70.258 70.258 68.918 1.340 RESID 35 (T): H 9.416 9.416 8.830 0.586 RESID 36 (P): HA 4.599 4.599 4.623 -0.024 RESID 36 (P): C 177.390 177.390 177.568 -0.178 RESID 36 (P): CA 63.220 63.220 63.256 -0.036 RESID 36 (P): CB 32.470 32.470 31.965 0.505 RESID 37 (G): N 112.033 112.033 110.777 1.256 RESID 37 (G): C 169.261 169.261 174.725 -5.464 RESID 37 (G): CA 46.457 46.457 44.735 1.722 RESID 37 (G): H 9.349 9.349 8.613 0.736 RESID 38 (G): N 109.050 109.050 108.359 0.691 RESID 38 (G): C 175.177 175.177 174.871 0.306 RESID 38 (G): H 8.756 8.756 7.925 0.831 RESID 39 (G): N 107.730 107.730 106.517 1.213 RESID 39 (G): C 173.870 173.870 175.264 -1.394 RESID 39 (G): CA 44.258 44.258 45.265 -1.007 RESID 39 (G): H 7.725 7.725 8.278 -0.553 RESID 40 (G): N 107.183 107.183 109.441 -2.258 RESID 40 (G): C 173.067 173.067 174.538 -1.471 RESID 40 (G): CA 43.760 43.760 44.627 -0.867 RESID 40 (G): H 8.096 8.096 8.055 0.041 RESID 41 (E): N 119.455 119.455 119.725 -0.270 RESID 41 (E): HA 4.178 4.178 4.130 0.048 RESID 41 (E): C 175.900 175.900 176.452 -0.552 RESID 41 (E): CA 56.377 56.377 56.533 -0.156 RESID 41 (E): CB 30.600 30.600 29.924 0.676 RESID 41 (E): H 8.199 8.199 8.370 -0.171 RESID 42 (D): N 119.784 119.784 120.837 -1.053 RESID 42 (D): HA 4.857 4.857 4.993 -0.136 RESID 42 (D): C 176.474 176.474 175.230 1.244 RESID 42 (D): CA 55.441 55.441 53.279 2.162 RESID 42 (D): CB 41.488 41.488 41.602 -0.114 RESID 42 (D): H 8.277 8.277 8.263 0.014 RESID 43 (L): N 122.515 122.515 120.954 1.561 RESID 43 (L): HA 4.687 4.687 4.751 -0.064 RESID 43 (L): C 175.759 175.759 176.227 -0.468 RESID 43 (L): CA 53.304 53.304 53.420 -0.116 RESID 43 (L): CB 45.449 45.449 45.965 -0.516 RESID 43 (L): H 9.423 9.423 8.583 0.840 RESID 44 (F): N 125.962 125.962 120.116 5.846 RESID 44 (F): HA 3.922 3.922 4.920 -0.998 RESID 44 (F): C 172.844 172.844 174.626 -1.782 RESID 44 (F): CA 57.880 57.880 56.485 1.395 RESID 44 (F): CB 40.350 40.350 40.054 0.296 RESID 44 (F): H 8.465 8.465 8.185 0.280 RESID 45 (V): N 123.552 123.552 124.257 -0.705 RESID 45 (V): HA 4.657 4.657 4.419 0.238 RESID 45 (V): C 177.433 177.433 173.643 3.790 RESID 45 (V): CA 58.460 58.460 60.462 -2.002 RESID 45 (V): CB 34.884 34.884 35.244 -0.360 RESID 45 (V): H 7.715 7.715 8.021 -0.306 RESID 46 (H): N 127.300 127.300 124.916 2.384 RESID 46 (H): HA 4.825 4.825 5.128 -0.303 RESID 46 (H): C 176.469 176.469 173.989 2.480 RESID 46 (H): CA 55.929 55.929 53.533 2.396 RESID 46 (H): CB 34.399 34.399 30.172 4.227 RESID 46 (H): H 9.104 9.104 8.062 1.042 RESID 47 (Q): N 125.105 125.105 123.937 1.168 RESID 47 (Q): H 8.352 8.352 8.664 -0.312 RESID 48 (T): HA 4.310 4.310 4.416 -0.106 RESID 48 (T): C 175.568 175.568 174.995 0.573 RESID 48 (T): CA 64.770 64.770 63.454 1.316 RESID 48 (T): CB 70.054 70.054 69.532 0.522 RESID 49 (N): N 118.142 118.142 118.878 -0.736 RESID 49 (N): HA 5.160 5.160 4.835 0.325 RESID 49 (N): C 172.914 172.914 173.864 -0.950 RESID 49 (N): CA 54.351 54.351 53.358 0.993 RESID 49 (N): CB 40.527 40.527 39.438 1.089 RESID 49 (N): H 8.452 8.452 8.493 -0.041 RESID 50 (I): N 119.226 119.226 120.105 -0.879 RESID 50 (I): HA 4.112 4.112 4.163 -0.051 RESID 50 (I): CA 61.606 61.606 61.154 0.452 RESID 50 (I): CB 38.362 38.362 36.946 1.416 RESID 50 (I): H 7.354 7.354 7.823 -0.469 RESID 51 (N): N 128.460 128.460 123.741 4.719 RESID 51 (N): C 174.614 174.614 174.321 0.293 RESID 51 (N): H 9.266 9.266 8.060 1.206 RESID 52 (S): N 117.246 117.246 117.654 -0.408 RESID 52 (S): HA 4.413 4.413 4.771 -0.358 RESID 52 (S): C 174.139 174.139 174.110 0.029 RESID 52 (S): CA 58.378 58.378 57.871 0.507 RESID 52 (S): CB 64.371 64.371 64.614 -0.243 RESID 52 (S): H 7.973 7.973 8.472 -0.499 RESID 53 (E): N 123.628 123.628 121.705 1.923 RESID 53 (E): HA 4.298 4.298 4.227 0.071 RESID 53 (E): C 176.960 176.960 176.753 0.207 RESID 53 (E): CA 57.270 57.270 57.278 -0.008 RESID 53 (E): CB 29.861 29.861 30.217 -0.356 RESID 53 (E): H 8.641 8.641 8.696 -0.055 RESID 54 (G): N 110.282 110.282 107.500 2.782 RESID 54 (G): CA 44.600 44.600 44.803 -0.204 RESID 54 (G): H 8.225 8.225 7.918 0.307 RESID 55 (F): HA 4.820 4.820 4.825 -0.005 RESID 55 (F): C 175.836 175.836 174.705 1.131 RESID 55 (F): CA 52.690 52.690 57.272 -4.582 RESID 55 (F): CB 38.095 38.095 41.712 -3.617 RESID 56 (R): N 120.907 120.907 123.021 -2.114 RESID 56 (R): HA 4.264 4.264 4.640 -0.376 RESID 56 (R): C 175.618 175.618 175.878 -0.260 RESID 56 (R): CA 55.510 55.510 55.476 0.034 RESID 56 (R): CB 32.020 32.020 31.554 0.466 RESID 56 (R): H 8.153 8.153 8.647 -0.494 RESID 57 (S): N 123.117 123.117 119.662 3.455 RESID 57 (S): H 7.834 7.834 8.536 -0.702 RESID 58 (L): HA 4.280 4.280 4.603 -0.323 RESID 58 (L): C 174.842 174.842 176.370 -1.528 RESID 58 (L): CA 53.760 53.760 54.843 -1.083 RESID 58 (L): CB 42.580 42.580 44.397 -1.817 RESID 59 (R): N 119.557 119.557 121.272 -1.715 RESID 59 (R): HA 4.585 4.585 4.662 -0.077 RESID 59 (R): C 175.256 175.256 175.215 0.041 RESID 59 (R): CA 54.112 54.112 54.578 -0.466 RESID 59 (R): CB 32.970 32.970 33.581 -0.611 RESID 59 (R): H 8.529 8.529 8.661 -0.132 RESID 60 (E): N 121.597 121.597 120.795 0.802 RESID 60 (E): HA 3.581 3.581 4.027 -0.446 RESID 60 (E): C 177.281 177.281 176.787 0.494 RESID 60 (E): CA 58.301 58.301 57.733 0.567 RESID 60 (E): CB 29.261 29.261 29.856 -0.595 RESID 60 (E): H 8.691 8.691 8.607 0.084 RESID 61 (G): N 113.554 113.554 110.480 3.074 RESID 61 (G): C 174.068 174.068 174.183 -0.115 RESID 61 (G): CA 45.243 45.243 44.808 0.435 RESID 61 (G): H 9.151 9.151 8.628 0.523 RESID 62 (E): N 121.639 121.639 122.410 -0.771 RESID 62 (E): HA 4.204 4.204 4.213 -0.009 RESID 62 (E): C 175.439 175.439 176.334 -0.895 RESID 62 (E): CA 57.342 57.342 56.875 0.467 RESID 62 (E): CB 30.925 30.925 30.178 0.747 RESID 62 (E): H 7.889 7.889 7.702 0.187 RESID 63 (V): N 125.003 125.003 125.685 -0.682 RESID 63 (V): HA 4.748 4.748 4.960 -0.212 RESID 63 (V): C 176.639 176.639 176.286 0.353 RESID 63 (V): CA 62.631 62.631 61.773 0.858 RESID 63 (V): CB 32.357 32.357 32.358 -0.001 RESID 63 (V): H 8.477 8.477 8.217 0.260 RESID 64 (V): N 120.113 120.113 122.307 -2.194 RESID 64 (V): HA 5.004 5.004 4.859 0.145 RESID 64 (V): C 173.790 173.790 173.770 0.020 RESID 64 (V): CA 58.609 58.609 59.682 -1.073 RESID 64 (V): CB 36.360 36.360 35.573 0.787 RESID 64 (V): H 8.686 8.686 8.933 -0.247 RESID 65 (E): N 120.433 120.433 120.908 -0.475 RESID 65 (E): HA 5.447 5.447 5.460 -0.013 RESID 65 (E): C 175.584 175.584 175.309 0.275 RESID 65 (E): CA 54.390 54.390 54.293 0.097 RESID 65 (E): CB 34.003 34.003 33.184 0.818 RESID 65 (E): H 9.003 9.003 8.454 0.549 RESID 66 (F): N 116.104 116.104 117.887 -1.783 RESID 66 (F): HA 5.061 5.061 4.952 0.109 RESID 66 (F): C 173.001 173.001 172.727 0.274 RESID 66 (F): CA 56.857 56.857 57.170 -0.313 RESID 66 (F): CB 41.432 41.432 41.277 0.155 RESID 66 (F): H 8.172 8.172 7.996 0.176 RESID 67 (E): N 117.574 117.574 119.292 -1.718 RESID 67 (E): HA 4.872 4.872 4.815 0.057 RESID 67 (E): C 175.327 175.327 175.016 0.311 RESID 67 (E): CA 54.641 54.641 54.994 -0.353 RESID 67 (E): CB 33.020 33.020 32.994 0.026 RESID 67 (E): H 8.668 8.668 8.691 -0.023 RESID 68 (V): N 120.881 120.881 124.729 -3.848 RESID 68 (V): HA 5.012 5.012 4.485 0.527 RESID 68 (V): C 176.140 176.140 175.643 0.497 RESID 68 (V): CA 62.338 62.338 62.430 -0.092 RESID 68 (V): CB 34.006 34.006 32.686 1.320 RESID 68 (V): H 8.748 8.748 8.662 0.086 RESID 69 (E): N 128.110 128.110 129.401 -1.291 RESID 69 (E): HA 4.705 4.705 4.666 0.039 RESID 69 (E): C 174.573 174.573 174.643 -0.070 RESID 69 (E): CA 54.953 54.953 54.705 0.248 RESID 69 (E): CB 34.290 34.290 33.338 0.952 RESID 69 (E): H 9.070 9.070 9.046 0.024 RESID 70 (A): N 127.944 127.944 128.274 -0.330 RESID 70 (A): HA 5.004 5.004 5.095 -0.091 RESID 70 (A): C 178.073 178.073 177.088 0.985 RESID 70 (A): CA 50.959 50.959 51.097 -0.138 RESID 70 (A): CB 19.489 19.489 20.384 -0.895 RESID 70 (A): H 8.671 8.671 8.604 0.067 RESID 71 (G): N 110.340 110.340 111.209 -0.869 RESID 71 (G): CA 44.016 44.016 43.563 0.453 RESID 71 (G): H 8.445 8.445 8.437 0.008 RESID 72 (P): HA 4.417 4.417 4.391 0.026 RESID 72 (P): C 176.835 176.835 176.788 0.047 RESID 72 (P): CA 64.160 64.160 64.507 -0.347 RESID 72 (P): CB 31.880 31.880 31.647 0.233 RESID 73 (D): N 116.498 116.498 117.318 -0.820 RESID 73 (D): HA 4.515 4.515 4.591 -0.076 RESID 73 (D): C 176.775 176.775 177.649 -0.874 RESID 73 (D): CA 53.547 53.547 54.357 -0.810 RESID 73 (D): CB 40.234 40.234 40.738 -0.504 RESID 73 (D): H 8.248 8.248 8.518 -0.270 RESID 74 (G): N 107.369 107.369 107.631 -0.262 RESID 74 (G): C 174.331 174.331 173.405 0.926 RESID 74 (G): CA 45.578 45.578 44.921 0.657 RESID 74 (G): H 8.153 8.153 7.665 0.488 RESID 75 (R): N 120.942 120.942 120.029 0.913 RESID 75 (R): HA 4.542 4.542 4.728 -0.186 RESID 75 (R): C 176.652 176.652 174.912 1.740 RESID 75 (R): CA 55.658 55.658 55.496 0.162 RESID 75 (R): CB 30.909 30.909 31.371 -0.462 RESID 75 (R): H 7.670 7.670 7.982 -0.312 RESID 76 (S): N 120.181 120.181 116.983 3.198 RESID 76 (S): HA 5.035 5.035 5.667 -0.632 RESID 76 (S): C 172.816 172.816 174.061 -1.245 RESID 76 (S): CA 59.080 59.080 56.849 2.231 RESID 76 (S): CB 64.850 64.850 66.109 -1.259 RESID 76 (S): H 8.808 8.808 8.460 0.348 RESID 77 (K): N 121.202 121.202 118.991 2.211 RESID 77 (K): HA 5.174 5.174 4.818 0.356 RESID 77 (K): C 173.706 173.706 173.865 -0.159 RESID 77 (K): CA 54.599 54.599 55.054 -0.455 RESID 77 (K): CB 36.035 36.035 35.646 0.389 RESID 77 (K): H 8.982 8.982 8.931 0.051 RESID 78 (A): N 124.064 124.064 123.380 0.684 RESID 78 (A): HA 5.004 5.004 4.852 0.152 RESID 78 (A): C 175.979 175.979 175.960 0.019 RESID 78 (A): CA 50.445 50.445 50.369 0.076 RESID 78 (A): CB 20.136 20.136 20.304 -0.168 RESID 78 (A): H 8.706 8.706 8.342 0.364 RESID 79 (V): N 113.264 113.264 118.355 -5.091 RESID 79 (V): HA 4.843 4.843 4.348 0.495 RESID 79 (V): C 174.744 174.744 174.740 0.004 RESID 79 (V): CA 59.073 59.073 59.927 -0.854 RESID 79 (V): CB 35.596 35.596 35.541 0.055 RESID 79 (V): H 9.165 9.165 7.645 1.520 RESID 80 (N): N 120.084 120.084 114.807 5.277 RESID 80 (N): HA 4.356 4.356 4.363 -0.007 RESID 80 (N): C 175.391 175.391 173.968 1.423 RESID 80 (N): CA 53.734 53.734 54.163 -0.429 RESID 80 (N): CB 37.121 37.121 37.467 -0.346 RESID 80 (N): H 8.923 8.923 8.524 0.399 RESID 81 (V): N 119.178 119.178 118.154 1.024 RESID 81 (V): HA 4.747 4.747 4.280 0.467 RESID 81 (V): C 176.340 176.340 177.121 -0.781 RESID 81 (V): CA 63.160 63.160 62.944 0.216 RESID 81 (V): CB 32.130 32.130 31.880 0.250 RESID 81 (V): H 8.282 8.282 7.750 0.532 N HA C CA CB H RESID 13 (G): -4.308 ----- -0.620 0.456 ----- -0.439 RESID 14 (E): 0.887 -0.264 0.561 0.517 1.105 -0.521 RESID 15 (Q): 2.507 -0.064 0.190 0.406 -0.297 1.000 RESID 16 (L): -0.732 -0.163 1.430 1.350 2.031 -0.222 RESID 17 (R): 1.045 -0.159 0.105 1.193 -0.535 0.015 RESID 18 (Q): -1.268 -0.151 -0.407 0.789 0.144 0.694 RESID 19 (Q): -2.966 -0.037 2.586 0.764 1.452 -0.128 RESID 20 (G): 1.953 ----- -1.909 1.684 ----- 0.598 RESID 21 (T): 0.060 0.063 -1.015 0.271 -0.357 0.116 RESID 22 (V): 4.077 -0.376 -2.230 1.227 0.424 0.841 RESID 23 (K): 16.254 0.346 -0.177 -0.258 2.989 0.788 RESID 24 (W): -7.637 -0.193 -1.158 0.863 1.417 -0.068 RESID 25 (F): -0.194 -0.583 -1.956 2.977 -0.238 0.895 RESID 26 (N): 3.836 -0.351 ----- -0.469 0.539 -0.350 RESID 27 (A): 0.454 -0.128 0.123 -0.793 -0.539 0.335 RESID 28 (T): 0.566 0.020 0.347 0.659 0.056 -0.270 RESID 29 (K): -0.058 -0.200 0.171 0.389 1.082 -0.621 RESID 30 (G): 0.675 ----- -1.180 1.177 ----- 0.531 RESID 31 (F): -5.322 0.275 ----- -1.657 -0.295 -1.415 RESID 32 (G): 0.784 ----- -1.064 0.320 ----- 0.706 RESID 33 (F): -1.125 0.211 0.302 -1.008 0.589 0.249 RESID 34 (I): 1.331 -0.408 -0.867 0.080 1.883 0.355 RESID 35 (T): 7.626 0.180 ----- 0.484 1.340 0.586 RESID 36 (P): ----- -0.024 -0.178 -0.036 0.505 ----- RESID 37 (G): 1.256 ----- -5.464 1.722 ----- 0.736 RESID 38 (G): 0.691 ----- 0.306 ----- ----- 0.831 RESID 39 (G): 1.213 ----- -1.394 -1.007 ----- -0.553 RESID 40 (G): -2.258 ----- -1.471 -0.867 ----- 0.041 RESID 41 (E): -0.270 0.048 -0.552 -0.156 0.676 -0.171 RESID 42 (D): -1.053 -0.136 1.244 2.162 -0.114 0.014 RESID 43 (L): 1.561 -0.064 -0.468 -0.116 -0.516 0.840 RESID 44 (F): 5.846 -0.998 -1.782 1.395 0.296 0.280 RESID 45 (V): -0.705 0.238 3.790 -2.002 -0.360 -0.306 RESID 46 (H): 2.384 -0.303 2.480 2.396 4.227 1.042 RESID 47 (Q): 1.168 ----- ----- ----- ----- -0.312 RESID 48 (T): ----- -0.106 0.573 1.316 0.522 ----- RESID 49 (N): -0.736 0.325 -0.950 0.993 1.089 -0.041 RESID 50 (I): -0.879 -0.051 ----- 0.452 1.416 -0.469 RESID 51 (N): 4.719 ----- 0.293 ----- ----- 1.206 RESID 52 (S): -0.408 -0.358 0.029 0.507 -0.243 -0.499 RESID 53 (E): 1.923 0.071 0.207 -0.008 -0.356 -0.055 RESID 54 (G): 2.782 ----- ----- -0.204 ----- 0.307 RESID 55 (F): ----- -0.005 1.131 -4.582 -3.617 ----- RESID 56 (R): -2.114 -0.376 -0.260 0.034 0.466 -0.494 RESID 57 (S): 3.455 ----- ----- ----- ----- -0.702 RESID 58 (L): ----- -0.323 -1.528 -1.083 -1.817 ----- RESID 59 (R): -1.715 -0.077 0.041 -0.466 -0.611 -0.132 RESID 60 (E): 0.802 -0.446 0.494 0.567 -0.595 0.084 RESID 61 (G): 3.074 ----- -0.115 0.435 ----- 0.523 RESID 62 (E): -0.771 -0.009 -0.895 0.467 0.747 0.187 RESID 63 (V): -0.682 -0.212 0.353 0.858 -0.001 0.260 RESID 64 (V): -2.194 0.145 0.020 -1.073 0.787 -0.247 RESID 65 (E): -0.475 -0.013 0.275 0.097 0.818 0.549 RESID 66 (F): -1.783 0.109 0.274 -0.313 0.155 0.176 RESID 67 (E): -1.718 0.057 0.311 -0.353 0.026 -0.023 RESID 68 (V): -3.848 0.527 0.497 -0.092 1.320 0.086 RESID 69 (E): -1.291 0.039 -0.070 0.248 0.952 0.024 RESID 70 (A): -0.330 -0.091 0.985 -0.138 -0.895 0.067 RESID 71 (G): -0.869 ----- ----- 0.453 ----- 0.008 RESID 72 (P): ----- 0.026 0.047 -0.347 0.233 ----- RESID 73 (D): -0.820 -0.076 -0.874 -0.810 -0.504 -0.270 RESID 74 (G): -0.262 ----- 0.926 0.657 ----- 0.488 RESID 75 (R): 0.913 -0.186 1.740 0.162 -0.462 -0.312 RESID 76 (S): 3.198 -0.632 -1.245 2.231 -1.259 0.348 RESID 77 (K): 2.211 0.356 -0.159 -0.455 0.389 0.051 RESID 78 (A): 0.684 0.152 0.019 0.076 -0.168 0.364 RESID 79 (V): -5.091 0.495 0.004 -0.854 0.055 1.520 RESID 80 (N): 5.277 -0.007 1.423 -0.429 -0.346 0.399 RESID 81 (V): 1.024 0.467 -0.781 0.216 0.250 0.532 DATA CS_STAT_INFO N RMS: 3.303 ppm Count: 65 Average Difference: -0.473 +/- 3.295 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 76 Average Difference: 0.007 +/- 0.356 ppm DATA CS_STAT_INFO C RMS: 1.299 ppm Count: 62 Average Difference: 0.127 +/- 1.303 ppm DATA CS_STAT_INFO CA RMS: 1.126 ppm Count: 66 Average Difference: -0.213 +/- 1.115 ppm DATA CS_STAT_INFO CB RMS: 1.166 ppm Count: 55 Average Difference: -0.296 +/- 1.138 ppm DATA CS_STAT_INFO HN RMS: 0.543 ppm Count: 65 Average Difference: -0.156 +/- 0.524 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 12 (S): N 116.112 116.112 114.671 1.441 RESID 12 (S): C 175.271 175.271 175.802 -0.531 RESID 12 (S): CA 58.570 58.570 60.371 -1.801 RESID 12 (S): CB 63.984 63.984 63.636 0.348 RESID 12 (S): H 8.422 8.422 10.037 -1.615 RESID 13 (G): N 111.178 111.178 109.576 1.602 RESID 13 (G): C 174.238 174.238 174.476 -0.238 RESID 13 (G): CA 45.520 45.520 44.995 0.525 RESID 13 (G): H 8.537 8.537 8.454 0.083 RESID 14 (E): N 120.547 120.547 119.684 0.863 RESID 14 (E): HA 4.267 4.267 4.429 -0.162 RESID 14 (E): C 176.455 176.455 176.102 0.353 RESID 14 (E): CA 56.753 56.753 55.920 0.833 RESID 14 (E): CB 30.464 30.464 29.775 0.689 RESID 14 (E): H 8.285 8.285 8.429 -0.144 RESID 15 (Q): N 121.185 121.185 118.847 2.338 RESID 15 (Q): HA 4.349 4.349 4.229 0.120 RESID 15 (Q): C 175.494 175.494 174.960 0.534 RESID 15 (Q): CA 55.670 55.670 55.772 -0.102 RESID 15 (Q): CB 29.410 29.410 29.385 0.025 RESID 15 (Q): H 8.444 8.444 7.810 0.634 RESID 16 (L): N 123.934 123.934 125.373 -1.439 RESID 16 (L): HA 4.341 4.341 4.574 -0.233 RESID 16 (L): C 176.942 176.942 175.246 1.696 RESID 16 (L): CA 55.504 55.504 54.563 0.941 RESID 16 (L): CB 42.519 42.519 44.290 -1.771 RESID 16 (L): H 8.289 8.289 8.428 -0.139 RESID 17 (R): N 122.044 122.044 123.578 -1.534 RESID 17 (R): HA 4.464 4.464 4.278 0.186 RESID 17 (R): C 175.829 175.829 175.689 0.140 RESID 17 (R): CA 55.672 55.672 55.826 -0.154 RESID 17 (R): CB 29.830 29.830 30.135 -0.305 RESID 17 (R): H 8.216 8.216 8.491 -0.275 RESID 18 (Q): N 122.488 122.488 124.360 -1.872 RESID 18 (Q): HA 4.334 4.334 4.464 -0.130 RESID 18 (Q): C 172.958 172.958 173.506 -0.548 RESID 18 (Q): CA 54.900 54.900 54.392 0.508 RESID 18 (Q): CB 32.620 32.620 32.398 0.222 RESID 18 (Q): H 8.573 8.573 8.185 0.388 RESID 19 (Q): N 116.301 116.301 120.587 -4.286 RESID 19 (Q): HA 5.378 5.378 5.368 0.010 RESID 19 (Q): C 176.902 176.902 174.766 2.136 RESID 19 (Q): CA 54.215 54.215 54.080 0.135 RESID 19 (Q): CB 34.638 34.638 32.919 1.719 RESID 19 (Q): H 8.146 8.146 8.396 -0.250 RESID 20 (G): N 109.745 109.745 109.543 0.202 RESID 20 (G): C 170.989 170.989 172.603 -1.614 RESID 20 (G): CA 45.935 45.935 44.163 1.772 RESID 20 (G): H 8.998 8.998 8.518 0.480 RESID 21 (T): N 112.645 112.645 113.129 -0.484 RESID 21 (T): HA 5.361 5.361 5.415 -0.054 RESID 21 (T): C 174.553 174.553 176.169 -1.616 RESID 21 (T): CA 60.025 60.025 59.435 0.590 RESID 21 (T): CB 71.720 71.720 71.979 -0.259 RESID 21 (T): H 8.312 8.312 8.079 0.233 RESID 22 (V): N 125.915 125.915 123.947 1.968 RESID 22 (V): HA 3.649 3.649 3.843 -0.194 RESID 22 (V): C 175.553 175.553 177.952 -2.399 RESID 22 (V): CA 64.618 64.618 63.796 0.822 RESID 22 (V): CB 31.621 31.621 30.931 0.690 RESID 22 (V): H 9.092 9.092 8.342 0.750 RESID 23 (K): N 135.790 135.790 121.056 14.734 RESID 23 (K): HA 4.301 4.301 4.037 0.264 RESID 23 (K): C 176.301 176.301 176.673 -0.372 RESID 23 (K): CA 58.610 58.610 58.992 -0.382 RESID 23 (K): CB 34.300 34.300 32.083 2.217 RESID 23 (K): H 9.276 9.276 8.489 0.787 RESID 24 (W): N 111.651 111.651 117.674 -6.023 RESID 24 (W): HA 4.623 4.623 4.835 -0.212 RESID 24 (W): C 173.628 173.628 174.792 -1.164 RESID 24 (W): CA 56.300 56.300 56.336 -0.036 RESID 24 (W): CB 31.260 31.260 29.636 1.624 RESID 24 (W): H 7.455 7.455 7.735 -0.280 RESID 25 (F): N 121.305 121.305 120.282 1.023 RESID 25 (F): HA 4.285 4.285 4.900 -0.615 RESID 25 (F): C 172.354 172.354 174.109 -1.755 RESID 25 (F): CA 59.372 59.372 57.241 2.131 RESID 25 (F): CB 42.569 42.569 42.384 0.185 RESID 25 (F): H 9.074 9.074 8.252 0.822 RESID 26 (N): N 126.976 126.976 124.390 2.586 RESID 26 (N): HA 4.812 4.812 4.989 -0.177 RESID 26 (N): CA 51.412 51.412 52.413 -1.001 RESID 26 (N): CB 39.086 39.086 39.757 -0.671 RESID 26 (N): H 8.159 8.159 8.230 -0.071 RESID 27 (A): N 128.245 128.245 126.192 2.053 RESID 27 (A): HA 4.121 4.121 4.070 0.051 RESID 27 (A): C 179.031 179.031 178.826 0.205 RESID 27 (A): CA 54.425 54.425 55.170 -0.745 RESID 27 (A): CB 18.374 18.374 18.903 -0.529 RESID 27 (A): H 9.036 9.036 8.587 0.449 RESID 28 (T): N 113.994 113.994 114.197 -0.203 RESID 28 (T): HA 4.068 4.068 3.977 0.091 RESID 28 (T): C 176.084 176.084 176.266 -0.182 RESID 28 (T): CA 65.820 65.820 64.837 0.983 RESID 28 (T): CB 68.291 68.291 68.457 -0.166 RESID 28 (T): H 8.065 8.065 8.317 -0.252 RESID 29 (K): N 118.922 118.922 119.593 -0.671 RESID 29 (K): HA 4.256 4.256 4.281 -0.025 RESID 29 (K): C 177.201 177.201 177.006 0.195 RESID 29 (K): CA 56.888 56.888 56.857 0.031 RESID 29 (K): CB 33.740 33.740 32.464 1.276 RESID 29 (K): H 7.446 7.446 8.129 -0.683 RESID 30 (G): N 107.601 107.601 106.163 1.438 RESID 30 (G): C 172.004 172.004 173.704 -1.700 RESID 30 (G): CA 46.404 46.404 44.853 1.551 RESID 30 (G): H 8.115 8.115 7.461 0.654 RESID 31 (F): N 112.488 112.488 119.395 -6.907 RESID 31 (F): HA 5.007 5.007 4.322 0.685 RESID 31 (F): CA 55.278 55.278 57.219 -1.942 RESID 31 (F): CB 42.388 42.388 40.840 1.548 RESID 31 (F): H 6.594 6.594 7.602 -1.008 RESID 32 (G): N 105.986 105.986 109.077 -3.091 RESID 32 (G): C 170.292 170.292 171.866 -1.574 RESID 32 (G): CA 45.369 45.369 43.159 2.210 RESID 32 (G): H 8.144 8.144 7.554 0.590 RESID 33 (F): N 115.319 115.319 116.044 -0.725 RESID 33 (F): HA 5.463 5.463 5.442 0.021 RESID 33 (F): C 175.037 175.037 175.217 -0.180 RESID 33 (F): CA 56.295 56.295 57.192 -0.897 RESID 33 (F): CB 44.792 44.792 44.174 0.618 RESID 33 (F): H 7.971 7.971 8.013 -0.042 RESID 34 (I): N 122.140 122.140 121.081 1.059 RESID 34 (I): HA 4.317 4.317 4.698 -0.381 RESID 34 (I): C 174.526 174.526 175.614 -1.088 RESID 34 (I): CA 59.797 59.797 59.277 0.520 RESID 34 (I): CB 42.583 42.583 40.648 1.935 RESID 34 (I): H 9.511 9.511 8.314 1.197 RESID 35 (T): N 126.580 126.580 117.720 8.860 RESID 35 (T): HA 5.143 5.143 5.302 -0.159 RESID 35 (T): CA 59.330 59.330 58.218 1.112 RESID 35 (T): CB 70.258 70.258 68.763 1.495 RESID 35 (T): H 9.416 9.416 8.539 0.878 RESID 36 (P): HA 4.599 4.599 4.579 0.020 RESID 36 (P): C 177.390 177.390 178.036 -0.646 RESID 36 (P): CA 63.220 63.220 62.902 0.318 RESID 36 (P): CB 32.470 32.470 32.213 0.257 RESID 37 (G): N 112.033 112.033 111.667 0.366 RESID 37 (G): C 169.261 169.261 174.541 -5.280 RESID 37 (G): CA 46.457 46.457 45.149 1.308 RESID 37 (G): H 9.349 9.349 8.699 0.650 RESID 38 (G): N 109.050 109.050 109.046 0.004 RESID 38 (G): C 175.177 175.177 175.167 0.010 RESID 38 (G): H 8.756 8.756 7.992 0.764 RESID 39 (G): N 107.730 107.730 108.465 -0.735 RESID 39 (G): C 173.870 173.870 174.741 -0.871 RESID 39 (G): CA 44.258 44.258 45.087 -0.829 RESID 39 (G): H 7.725 7.725 8.536 -0.811 RESID 40 (G): N 107.183 107.183 108.662 -1.479 RESID 40 (G): C 173.067 173.067 173.771 -0.704 RESID 40 (G): CA 43.760 43.760 44.665 -0.905 RESID 40 (G): H 8.096 8.096 8.164 -0.068 RESID 41 (E): N 119.455 119.455 119.977 -0.522 RESID 41 (E): HA 4.178 4.178 4.445 -0.267 RESID 41 (E): C 175.900 175.900 174.588 1.312 RESID 41 (E): CA 56.377 56.377 54.309 2.068 RESID 41 (E): CB 30.600 30.600 30.560 0.040 RESID 41 (E): H 8.199 8.199 8.138 0.061 RESID 42 (D): N 119.784 119.784 124.977 -5.193 RESID 42 (D): HA 4.857 4.857 5.267 -0.410 RESID 42 (D): C 176.474 176.474 175.583 0.891 RESID 42 (D): CA 55.441 55.441 53.940 1.501 RESID 42 (D): CB 41.488 41.488 41.878 -0.390 RESID 42 (D): H 8.277 8.277 8.327 -0.050 RESID 43 (L): N 122.515 122.515 122.933 -0.418 RESID 43 (L): HA 4.687 4.687 4.445 0.242 RESID 43 (L): C 175.759 175.759 175.885 -0.126 RESID 43 (L): CA 53.304 53.304 53.481 -0.177 RESID 43 (L): CB 45.449 45.449 45.425 0.024 RESID 43 (L): H 9.423 9.423 8.125 1.298 RESID 44 (F): N 125.962 125.962 119.538 6.424 RESID 44 (F): HA 3.922 3.922 4.651 -0.729 RESID 44 (F): C 172.844 172.844 176.183 -3.339 RESID 44 (F): CA 57.880 57.880 56.944 0.936 RESID 44 (F): CB 40.350 40.350 38.862 1.488 RESID 44 (F): H 8.465 8.465 8.143 0.322 RESID 45 (V): N 123.552 123.552 125.431 -1.879 RESID 45 (V): HA 4.657 4.657 4.468 0.189 RESID 45 (V): C 177.433 177.433 174.021 3.412 RESID 45 (V): CA 58.460 58.460 60.350 -1.890 RESID 45 (V): CB 34.884 34.884 34.377 0.507 RESID 45 (V): H 7.715 7.715 8.168 -0.453 RESID 46 (H): N 127.300 127.300 127.314 -0.014 RESID 46 (H): HA 4.825 4.825 4.722 0.103 RESID 46 (H): C 176.469 176.469 174.245 2.224 RESID 46 (H): CA 55.929 55.929 55.696 0.233 RESID 46 (H): CB 34.399 34.399 31.928 2.471 RESID 46 (H): H 9.104 9.104 8.599 0.505 RESID 47 (Q): N 125.105 125.105 123.069 2.036 RESID 47 (Q): H 8.352 8.352 7.871 0.481 RESID 48 (T): HA 4.310 4.310 4.409 -0.099 RESID 48 (T): C 175.568 175.568 174.914 0.654 RESID 48 (T): CA 64.770 64.770 63.543 1.227 RESID 48 (T): CB 70.054 70.054 69.624 0.430 RESID 49 (N): N 118.142 118.142 119.881 -1.739 RESID 49 (N): HA 5.160 5.160 4.890 0.270 RESID 49 (N): C 172.914 172.914 173.896 -0.982 RESID 49 (N): CA 54.351 54.351 52.903 1.448 RESID 49 (N): CB 40.527 40.527 39.359 1.168 RESID 49 (N): H 8.452 8.452 8.408 0.044 RESID 50 (I): N 119.226 119.226 121.144 -1.918 RESID 50 (I): HA 4.112 4.112 4.232 -0.120 RESID 50 (I): CA 61.606 61.606 60.445 1.161 RESID 50 (I): CB 38.362 38.362 36.846 1.516 RESID 50 (I): H 7.354 7.354 7.893 -0.539 RESID 51 (N): N 128.460 128.460 124.277 4.183 RESID 51 (N): C 174.614 174.614 173.877 0.737 RESID 51 (N): H 9.266 9.266 8.058 1.208 RESID 52 (S): N 117.246 117.246 114.612 2.634 RESID 52 (S): HA 4.413 4.413 4.557 -0.144 RESID 52 (S): C 174.139 174.139 174.454 -0.315 RESID 52 (S): CA 58.378 58.378 58.120 0.258 RESID 52 (S): CB 64.371 64.371 64.345 0.026 RESID 52 (S): H 7.973 7.973 8.113 -0.140 RESID 53 (E): N 123.628 123.628 124.932 -1.304 RESID 53 (E): HA 4.298 4.298 4.298 -0.000 RESID 53 (E): C 176.960 176.960 176.327 0.633 RESID 53 (E): CA 57.270 57.270 56.904 0.366 RESID 53 (E): CB 29.861 29.861 30.047 -0.186 RESID 53 (E): H 8.641 8.641 8.688 -0.047 RESID 54 (G): N 110.282 110.282 108.127 2.155 RESID 54 (G): CA 44.600 44.600 45.124 -0.524 RESID 54 (G): H 8.225 8.225 7.560 0.665 RESID 55 (F): HA 4.820 4.820 4.726 0.094 RESID 55 (F): C 175.836 175.836 175.113 0.723 RESID 55 (F): CA 52.690 52.690 57.545 -4.855 RESID 55 (F): CB 38.095 38.095 41.696 -3.601 RESID 56 (R): N 120.907 120.907 122.735 -1.828 RESID 56 (R): HA 4.264 4.264 4.632 -0.368 RESID 56 (R): C 175.618 175.618 175.692 -0.074 RESID 56 (R): CA 55.510 55.510 55.663 -0.153 RESID 56 (R): CB 32.020 32.020 31.118 0.902 RESID 56 (R): H 8.153 8.153 8.887 -0.734 RESID 57 (S): N 123.117 123.117 121.542 1.575 RESID 57 (S): H 7.834 7.834 8.780 -0.946 RESID 58 (L): HA 4.280 4.280 4.729 -0.449 RESID 58 (L): C 174.842 174.842 176.044 -1.202 RESID 58 (L): CA 53.760 53.760 54.222 -0.462 RESID 58 (L): CB 42.580 42.580 44.386 -1.806 RESID 59 (R): N 119.557 119.557 121.139 -1.582 RESID 59 (R): HA 4.585 4.585 4.602 -0.017 RESID 59 (R): C 175.256 175.256 175.090 0.166 RESID 59 (R): CA 54.112 54.112 54.480 -0.368 RESID 59 (R): CB 32.970 32.970 33.283 -0.313 RESID 59 (R): H 8.529 8.529 8.429 0.100 RESID 60 (E): N 121.597 121.597 120.048 1.549 RESID 60 (E): HA 3.581 3.581 4.311 -0.730 RESID 60 (E): C 177.281 177.281 176.468 0.813 RESID 60 (E): CA 58.301 58.301 57.823 0.478 RESID 60 (E): CB 29.261 29.261 29.616 -0.355 RESID 60 (E): H 8.691 8.691 8.585 0.106 RESID 61 (G): N 113.554 113.554 112.655 0.899 RESID 61 (G): C 174.068 174.068 174.959 -0.891 RESID 61 (G): CA 45.243 45.243 44.757 0.486 RESID 61 (G): H 9.151 9.151 8.780 0.371 RESID 62 (E): N 121.639 121.639 122.790 -1.151 RESID 62 (E): HA 4.204 4.204 4.248 -0.044 RESID 62 (E): C 175.439 175.439 176.462 -1.023 RESID 62 (E): CA 57.342 57.342 56.855 0.487 RESID 62 (E): CB 30.925 30.925 30.401 0.524 RESID 62 (E): H 7.889 7.889 7.682 0.207 RESID 63 (V): N 125.003 125.003 127.364 -2.361 RESID 63 (V): HA 4.748 4.748 4.832 -0.084 RESID 63 (V): C 176.639 176.639 176.150 0.489 RESID 63 (V): CA 62.631 62.631 62.458 0.173 RESID 63 (V): CB 32.357 32.357 32.736 -0.379 RESID 63 (V): H 8.477 8.477 8.438 0.039 RESID 64 (V): N 120.113 120.113 122.988 -2.875 RESID 64 (V): HA 5.004 5.004 4.794 0.210 RESID 64 (V): C 173.790 173.790 173.810 -0.020 RESID 64 (V): CA 58.609 58.609 59.365 -0.756 RESID 64 (V): CB 36.360 36.360 35.654 0.706 RESID 64 (V): H 8.686 8.686 9.061 -0.375 RESID 65 (E): N 120.433 120.433 122.837 -2.404 RESID 65 (E): HA 5.447 5.447 5.282 0.165 RESID 65 (E): C 175.584 175.584 175.182 0.402 RESID 65 (E): CA 54.390 54.390 54.461 -0.071 RESID 65 (E): CB 34.003 34.003 32.945 1.058 RESID 65 (E): H 9.003 9.003 8.479 0.524 RESID 66 (F): N 116.104 116.104 119.870 -3.766 RESID 66 (F): HA 5.061 5.061 5.052 0.009 RESID 66 (F): C 173.001 173.001 172.832 0.169 RESID 66 (F): CA 56.857 56.857 56.790 0.067 RESID 66 (F): CB 41.432 41.432 41.542 -0.110 RESID 66 (F): H 8.172 8.172 7.660 0.512 RESID 67 (E): N 117.574 117.574 117.915 -0.341 RESID 67 (E): HA 4.872 4.872 5.082 -0.210 RESID 67 (E): C 175.327 175.327 175.304 0.023 RESID 67 (E): CA 54.641 54.641 54.173 0.468 RESID 67 (E): CB 33.020 33.020 33.578 -0.558 RESID 67 (E): H 8.668 8.668 8.702 -0.034 RESID 68 (V): N 120.881 120.881 122.213 -1.332 RESID 68 (V): HA 5.012 5.012 4.128 0.884 RESID 68 (V): C 176.140 176.140 175.305 0.835 RESID 68 (V): CA 62.338 62.338 62.869 -0.531 RESID 68 (V): CB 34.006 34.006 32.727 1.280 RESID 68 (V): H 8.748 8.748 8.690 0.058 RESID 69 (E): N 128.110 128.110 129.659 -1.549 RESID 69 (E): HA 4.705 4.705 4.668 0.037 RESID 69 (E): C 174.573 174.573 174.600 -0.027 RESID 69 (E): CA 54.953 54.953 54.814 0.139 RESID 69 (E): CB 34.290 34.290 33.273 1.018 RESID 69 (E): H 9.070 9.070 8.936 0.134 RESID 70 (A): N 127.944 127.944 129.140 -1.196 RESID 70 (A): HA 5.004 5.004 5.010 -0.006 RESID 70 (A): C 178.073 178.073 177.024 1.049 RESID 70 (A): CA 50.959 50.959 51.085 -0.126 RESID 70 (A): CB 19.489 19.489 20.386 -0.897 RESID 70 (A): H 8.671 8.671 8.640 0.031 RESID 71 (G): N 110.340 110.340 111.242 -0.902 RESID 71 (G): CA 44.016 44.016 43.427 0.589 RESID 71 (G): H 8.445 8.445 8.299 0.146 RESID 72 (P): HA 4.417 4.417 4.414 0.003 RESID 72 (P): C 176.835 176.835 176.645 0.190 RESID 72 (P): CA 64.160 64.160 64.384 -0.224 RESID 72 (P): CB 31.880 31.880 31.793 0.087 RESID 73 (D): N 116.498 116.498 118.457 -1.959 RESID 73 (D): HA 4.515 4.515 4.553 -0.038 RESID 73 (D): C 176.775 176.775 177.201 -0.426 RESID 73 (D): CA 53.547 53.547 54.862 -1.315 RESID 73 (D): CB 40.234 40.234 40.919 -0.685 RESID 73 (D): H 8.248 8.248 8.120 0.128 RESID 74 (G): N 107.369 107.369 107.269 0.100 RESID 74 (G): C 174.331 174.331 173.509 0.822 RESID 74 (G): CA 45.578 45.578 44.827 0.751 RESID 74 (G): H 8.153 8.153 7.677 0.476 RESID 75 (R): N 120.942 120.942 120.020 0.922 RESID 75 (R): HA 4.542 4.542 4.566 -0.024 RESID 75 (R): C 176.652 176.652 174.978 1.674 RESID 75 (R): CA 55.658 55.658 55.516 0.142 RESID 75 (R): CB 30.909 30.909 31.120 -0.211 RESID 75 (R): H 7.670 7.670 8.126 -0.456 RESID 76 (S): N 120.181 120.181 117.449 2.732 RESID 76 (S): HA 5.035 5.035 5.475 -0.440 RESID 76 (S): C 172.816 172.816 174.040 -1.224 RESID 76 (S): CA 59.080 59.080 57.014 2.066 RESID 76 (S): CB 64.850 64.850 65.776 -0.926 RESID 76 (S): H 8.808 8.808 8.446 0.362 RESID 77 (K): N 121.202 121.202 122.430 -1.228 RESID 77 (K): HA 5.174 5.174 4.780 0.394 RESID 77 (K): C 173.706 173.706 174.766 -1.060 RESID 77 (K): CA 54.599 54.599 54.626 -0.027 RESID 77 (K): CB 36.035 36.035 37.383 -1.348 RESID 77 (K): H 8.982 8.982 8.816 0.166 RESID 78 (A): N 124.064 124.064 124.309 -0.245 RESID 78 (A): HA 5.004 5.004 4.975 0.029 RESID 78 (A): C 175.979 175.979 176.349 -0.370 RESID 78 (A): CA 50.445 50.445 51.282 -0.837 RESID 78 (A): CB 20.136 20.136 19.829 0.307 RESID 78 (A): H 8.706 8.706 8.583 0.123 RESID 79 (V): N 113.264 113.264 116.728 -3.464 RESID 79 (V): HA 4.843 4.843 4.438 0.405 RESID 79 (V): C 174.744 174.744 174.695 0.049 RESID 79 (V): CA 59.073 59.073 59.871 -0.798 RESID 79 (V): CB 35.596 35.596 35.502 0.094 RESID 79 (V): H 9.165 9.165 7.631 1.534 RESID 80 (N): N 120.084 120.084 115.618 4.466 RESID 80 (N): HA 4.356 4.356 4.310 0.046 RESID 80 (N): C 175.391 175.391 174.052 1.339 RESID 80 (N): CA 53.734 53.734 53.913 -0.179 RESID 80 (N): CB 37.121 37.121 36.946 0.175 RESID 80 (N): H 8.923 8.923 8.579 0.344 RESID 81 (V): N 119.178 119.178 118.675 0.503 RESID 81 (V): HA 4.747 4.747 4.390 0.357 RESID 81 (V): C 176.340 176.340 176.589 -0.249 RESID 81 (V): CA 63.160 63.160 62.343 0.817 RESID 81 (V): CB 32.130 32.130 32.325 -0.195 RESID 81 (V): H 8.282 8.282 7.597 0.685 N HA C CA CB H RESID 13 (G): 1.602 ----- -0.238 0.525 ----- 0.083 RESID 14 (E): 0.863 -0.162 0.353 0.833 0.689 -0.144 RESID 15 (Q): 2.338 0.120 0.534 -0.102 0.025 0.634 RESID 16 (L): -1.439 -0.233 1.696 0.941 -1.771 -0.139 RESID 17 (R): -1.534 0.186 0.140 -0.154 -0.305 -0.275 RESID 18 (Q): -1.872 -0.130 -0.548 0.508 0.222 0.388 RESID 19 (Q): -4.286 0.010 2.136 0.135 1.719 -0.250 RESID 20 (G): 0.202 ----- -1.614 1.772 ----- 0.480 RESID 21 (T): -0.484 -0.054 -1.616 0.590 -0.259 0.233 RESID 22 (V): 1.968 -0.194 -2.399 0.822 0.690 0.750 RESID 23 (K): 14.734 0.264 -0.372 -0.382 2.217 0.787 RESID 24 (W): -6.023 -0.212 -1.164 -0.036 1.624 -0.280 RESID 25 (F): 1.023 -0.615 -1.755 2.131 0.185 0.822 RESID 26 (N): 2.586 -0.177 ----- -1.001 -0.671 -0.071 RESID 27 (A): 2.053 0.051 0.205 -0.745 -0.529 0.449 RESID 28 (T): -0.203 0.091 -0.182 0.983 -0.166 -0.252 RESID 29 (K): -0.671 -0.025 0.195 0.031 1.276 -0.683 RESID 30 (G): 1.438 ----- -1.700 1.551 ----- 0.654 RESID 31 (F): -6.907 0.685 ----- -1.942 1.548 -1.008 RESID 32 (G): -3.091 ----- -1.574 2.210 ----- 0.590 RESID 33 (F): -0.725 0.021 -0.180 -0.897 0.618 -0.042 RESID 34 (I): 1.059 -0.381 -1.088 0.520 1.935 1.197 RESID 35 (T): 8.860 -0.159 ----- 1.112 1.495 0.878 RESID 36 (P): ----- 0.020 -0.646 0.318 0.257 ----- RESID 37 (G): 0.366 ----- -5.280 1.308 ----- 0.650 RESID 38 (G): 0.004 ----- 0.010 ----- ----- 0.764 RESID 39 (G): -0.735 ----- -0.871 -0.829 ----- -0.811 RESID 40 (G): -1.479 ----- -0.704 -0.905 ----- -0.068 RESID 41 (E): -0.522 -0.267 1.312 2.068 0.040 0.061 RESID 42 (D): -5.193 -0.410 0.891 1.501 -0.390 -0.050 RESID 43 (L): -0.418 0.242 -0.126 -0.177 0.024 1.298 RESID 44 (F): 6.424 -0.729 -3.339 0.936 1.488 0.322 RESID 45 (V): -1.879 0.189 3.412 -1.890 0.507 -0.453 RESID 46 (H): -0.014 0.103 2.224 0.233 2.471 0.505 RESID 47 (Q): 2.036 ----- ----- ----- ----- 0.481 RESID 48 (T): ----- -0.099 0.654 1.227 0.430 ----- RESID 49 (N): -1.739 0.270 -0.982 1.448 1.168 0.044 RESID 50 (I): -1.918 -0.120 ----- 1.161 1.516 -0.539 RESID 51 (N): 4.183 ----- 0.737 ----- ----- 1.208 RESID 52 (S): 2.634 -0.144 -0.315 0.258 0.026 -0.140 RESID 53 (E): -1.304 -0.000 0.633 0.366 -0.186 -0.047 RESID 54 (G): 2.155 ----- ----- -0.524 ----- 0.665 RESID 55 (F): ----- 0.094 0.723 -4.855 -3.601 ----- RESID 56 (R): -1.828 -0.368 -0.074 -0.153 0.902 -0.734 RESID 57 (S): 1.575 ----- ----- ----- ----- -0.946 RESID 58 (L): ----- -0.449 -1.202 -0.462 -1.806 ----- RESID 59 (R): -1.582 -0.017 0.166 -0.368 -0.313 0.100 RESID 60 (E): 1.549 -0.730 0.813 0.478 -0.355 0.106 RESID 61 (G): 0.899 ----- -0.891 0.486 ----- 0.371 RESID 62 (E): -1.151 -0.044 -1.023 0.487 0.524 0.207 RESID 63 (V): -2.361 -0.084 0.489 0.173 -0.379 0.039 RESID 64 (V): -2.875 0.210 -0.020 -0.756 0.706 -0.375 RESID 65 (E): -2.404 0.165 0.402 -0.071 1.058 0.524 RESID 66 (F): -3.766 0.009 0.169 0.067 -0.110 0.512 RESID 67 (E): -0.341 -0.210 0.023 0.468 -0.558 -0.034 RESID 68 (V): -1.332 0.884 0.835 -0.531 1.280 0.058 RESID 69 (E): -1.549 0.037 -0.027 0.139 1.018 0.134 RESID 70 (A): -1.196 -0.006 1.049 -0.126 -0.897 0.031 RESID 71 (G): -0.902 ----- ----- 0.589 ----- 0.146 RESID 72 (P): ----- 0.003 0.190 -0.224 0.087 ----- RESID 73 (D): -1.959 -0.038 -0.426 -1.315 -0.685 0.128 RESID 74 (G): 0.100 ----- 0.822 0.751 ----- 0.476 RESID 75 (R): 0.922 -0.024 1.674 0.142 -0.211 -0.456 RESID 76 (S): 2.732 -0.440 -1.224 2.066 -0.926 0.362 RESID 77 (K): -1.228 0.394 -1.060 -0.027 -1.348 0.166 RESID 78 (A): -0.245 0.029 -0.370 -0.837 0.307 0.123 RESID 79 (V): -3.464 0.405 0.049 -0.798 0.094 1.534 RESID 80 (N): 4.466 0.046 1.339 -0.179 0.175 0.344 RESID 81 (V): 0.503 0.357 -0.249 0.817 -0.195 0.685 DATA CS_STAT_INFO N RMS: 3.192 ppm Count: 65 Average Difference: -0.001 +/- 3.217 ppm DATA CS_STAT_INFO HA RMS: 0.382 ppm Count: 76 Average Difference: -0.000 +/- 0.384 ppm DATA CS_STAT_INFO C RMS: 1.320 ppm Count: 62 Average Difference: 0.160 +/- 1.321 ppm DATA CS_STAT_INFO CA RMS: 1.133 ppm Count: 66 Average Difference: -0.152 +/- 1.132 ppm DATA CS_STAT_INFO CB RMS: 1.089 ppm Count: 55 Average Difference: -0.237 +/- 1.073 ppm DATA CS_STAT_INFO HN RMS: 0.590 ppm Count: 65 Average Difference: -0.163 +/- 0.571 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 12 (S): N 116.112 116.112 116.044 0.068 RESID 12 (S): C 175.271 175.271 176.007 -0.736 RESID 12 (S): CA 58.570 58.570 59.662 -1.092 RESID 12 (S): CB 63.984 63.984 65.761 -1.777 RESID 12 (S): H 8.422 8.422 9.083 -0.661 RESID 13 (G): N 111.178 111.178 109.711 1.467 RESID 13 (G): C 174.238 174.238 174.425 -0.187 RESID 13 (G): CA 45.520 45.520 44.926 0.594 RESID 13 (G): H 8.537 8.537 8.005 0.532 RESID 14 (E): N 120.547 120.547 122.351 -1.804 RESID 14 (E): HA 4.267 4.267 4.367 -0.100 RESID 14 (E): C 176.455 176.455 175.298 1.157 RESID 14 (E): CA 56.753 56.753 55.916 0.837 RESID 14 (E): CB 30.464 30.464 29.454 1.010 RESID 14 (E): H 8.285 8.285 8.357 -0.072 RESID 15 (Q): N 121.185 121.185 125.151 -3.966 RESID 15 (Q): HA 4.349 4.349 4.529 -0.180 RESID 15 (Q): C 175.494 175.494 175.082 0.412 RESID 15 (Q): CA 55.670 55.670 55.260 0.410 RESID 15 (Q): CB 29.410 29.410 29.096 0.314 RESID 15 (Q): H 8.444 8.444 8.254 0.190 RESID 16 (L): N 123.934 123.934 128.869 -4.935 RESID 16 (L): HA 4.341 4.341 4.562 -0.221 RESID 16 (L): C 176.942 176.942 175.363 1.579 RESID 16 (L): CA 55.504 55.504 54.280 1.224 RESID 16 (L): CB 42.519 42.519 42.225 0.294 RESID 16 (L): H 8.289 8.289 8.536 -0.247 RESID 17 (R): N 122.044 122.044 122.362 -0.318 RESID 17 (R): HA 4.464 4.464 4.358 0.106 RESID 17 (R): C 175.829 175.829 175.777 0.052 RESID 17 (R): CA 55.672 55.672 56.056 -0.384 RESID 17 (R): CB 29.830 29.830 30.724 -0.894 RESID 17 (R): H 8.216 8.216 8.497 -0.281 RESID 18 (Q): N 122.488 122.488 124.752 -2.264 RESID 18 (Q): HA 4.334 4.334 4.435 -0.101 RESID 18 (Q): C 172.958 172.958 173.263 -0.305 RESID 18 (Q): CA 54.900 54.900 54.512 0.388 RESID 18 (Q): CB 32.620 32.620 32.367 0.253 RESID 18 (Q): H 8.573 8.573 7.895 0.678 RESID 19 (Q): N 116.301 116.301 121.535 -5.234 RESID 19 (Q): HA 5.378 5.378 5.469 -0.091 RESID 19 (Q): C 176.902 176.902 174.907 1.995 RESID 19 (Q): CA 54.215 54.215 54.017 0.197 RESID 19 (Q): CB 34.638 34.638 33.802 0.836 RESID 19 (Q): H 8.146 8.146 8.375 -0.229 RESID 20 (G): N 109.745 109.745 108.985 0.760 RESID 20 (G): C 170.989 170.989 172.410 -1.421 RESID 20 (G): CA 45.935 45.935 44.319 1.616 RESID 20 (G): H 8.998 8.998 8.580 0.418 RESID 21 (T): N 112.645 112.645 112.263 0.382 RESID 21 (T): HA 5.361 5.361 5.200 0.161 RESID 21 (T): C 174.553 174.553 175.083 -0.530 RESID 21 (T): CA 60.025 60.025 60.008 0.017 RESID 21 (T): CB 71.720 71.720 71.920 -0.200 RESID 21 (T): H 8.312 8.312 8.294 0.018 RESID 22 (V): N 125.915 125.915 120.200 5.715 RESID 22 (V): HA 3.649 3.649 3.953 -0.304 RESID 22 (V): C 175.553 175.553 177.975 -2.422 RESID 22 (V): CA 64.618 64.618 65.261 -0.643 RESID 22 (V): CB 31.621 31.621 32.019 -0.398 RESID 22 (V): H 9.092 9.092 8.164 0.928 RESID 23 (K): N 135.790 135.790 119.851 15.939 RESID 23 (K): HA 4.301 4.301 4.201 0.100 RESID 23 (K): C 176.301 176.301 176.869 -0.568 RESID 23 (K): CA 58.610 58.610 58.988 -0.378 RESID 23 (K): CB 34.300 34.300 31.723 2.577 RESID 23 (K): H 9.276 9.276 8.511 0.765 RESID 24 (W): N 111.651 111.651 119.044 -7.393 RESID 24 (W): HA 4.623 4.623 4.875 -0.252 RESID 24 (W): C 173.628 173.628 174.675 -1.047 RESID 24 (W): CA 56.300 56.300 55.145 1.155 RESID 24 (W): CB 31.260 31.260 28.860 2.400 RESID 24 (W): H 7.455 7.455 7.752 -0.297 RESID 25 (F): N 121.305 121.305 120.409 0.896 RESID 25 (F): HA 4.285 4.285 4.899 -0.614 RESID 25 (F): C 172.354 172.354 174.231 -1.877 RESID 25 (F): CA 59.372 59.372 57.141 2.231 RESID 25 (F): CB 42.569 42.569 42.331 0.238 RESID 25 (F): H 9.074 9.074 8.319 0.755 RESID 26 (N): N 126.976 126.976 125.711 1.265 RESID 26 (N): HA 4.812 4.812 4.981 -0.169 RESID 26 (N): CA 51.412 51.412 52.530 -1.118 RESID 26 (N): CB 39.086 39.086 39.453 -0.367 RESID 26 (N): H 8.159 8.159 8.427 -0.268 RESID 27 (A): N 128.245 128.245 126.109 2.136 RESID 27 (A): HA 4.121 4.121 4.029 0.092 RESID 27 (A): C 179.031 179.031 178.777 0.254 RESID 27 (A): CA 54.425 54.425 55.373 -0.948 RESID 27 (A): CB 18.374 18.374 18.774 -0.400 RESID 27 (A): H 9.036 9.036 8.674 0.362 RESID 28 (T): N 113.994 113.994 113.531 0.463 RESID 28 (T): HA 4.068 4.068 4.004 0.064 RESID 28 (T): C 176.084 176.084 175.924 0.160 RESID 28 (T): CA 65.820 65.820 65.052 0.768 RESID 28 (T): CB 68.291 68.291 67.948 0.343 RESID 28 (T): H 8.065 8.065 8.407 -0.342 RESID 29 (K): N 118.922 118.922 120.150 -1.228 RESID 29 (K): HA 4.256 4.256 4.350 -0.094 RESID 29 (K): C 177.201 177.201 176.919 0.282 RESID 29 (K): CA 56.888 56.888 56.648 0.240 RESID 29 (K): CB 33.740 33.740 32.617 1.123 RESID 29 (K): H 7.446 7.446 8.031 -0.585 RESID 30 (G): N 107.601 107.601 106.182 1.419 RESID 30 (G): C 172.004 172.004 173.494 -1.490 RESID 30 (G): CA 46.404 46.404 44.855 1.549 RESID 30 (G): H 8.115 8.115 7.413 0.702 RESID 31 (F): N 112.488 112.488 119.183 -6.695 RESID 31 (F): HA 5.007 5.007 4.802 0.205 RESID 31 (F): CA 55.278 55.278 57.093 -1.815 RESID 31 (F): CB 42.388 42.388 40.873 1.514 RESID 31 (F): H 6.594 6.594 7.549 -0.955 RESID 32 (G): N 105.986 105.986 109.462 -3.476 RESID 32 (G): C 170.292 170.292 172.075 -1.783 RESID 32 (G): CA 45.369 45.369 43.310 2.059 RESID 32 (G): H 8.144 8.144 8.515 -0.371 RESID 33 (F): N 115.319 115.319 116.351 -1.032 RESID 33 (F): HA 5.463 5.463 5.307 0.156 RESID 33 (F): C 175.037 175.037 175.241 -0.204 RESID 33 (F): CA 56.295 56.295 57.607 -1.312 RESID 33 (F): CB 44.792 44.792 44.314 0.478 RESID 33 (F): H 7.971 7.971 8.027 -0.056 RESID 34 (I): N 122.140 122.140 122.200 -0.060 RESID 34 (I): HA 4.317 4.317 4.640 -0.323 RESID 34 (I): C 174.526 174.526 175.068 -0.542 RESID 34 (I): CA 59.797 59.797 59.929 -0.132 RESID 34 (I): CB 42.583 42.583 39.528 3.055 RESID 34 (I): H 9.511 9.511 8.552 0.959 RESID 35 (T): N 126.580 126.580 122.716 3.864 RESID 35 (T): HA 5.143 5.143 4.787 0.356 RESID 35 (T): CA 59.330 59.330 57.691 1.639 RESID 35 (T): CB 70.258 70.258 69.127 1.131 RESID 35 (T): H 9.416 9.416 8.783 0.633 RESID 36 (P): HA 4.599 4.599 4.608 -0.009 RESID 36 (P): C 177.390 177.390 177.416 -0.026 RESID 36 (P): CA 63.220 63.220 63.367 -0.147 RESID 36 (P): CB 32.470 32.470 32.161 0.309 RESID 37 (G): N 112.033 112.033 110.374 1.659 RESID 37 (G): C 169.261 169.261 174.870 -5.609 RESID 37 (G): CA 46.457 46.457 44.971 1.486 RESID 37 (G): H 9.349 9.349 8.627 0.722 RESID 38 (G): N 109.050 109.050 109.062 -0.012 RESID 38 (G): C 175.177 175.177 174.537 0.640 RESID 38 (G): H 8.756 8.756 7.902 0.854 RESID 39 (G): N 107.730 107.730 109.227 -1.497 RESID 39 (G): C 173.870 173.870 174.293 -0.423 RESID 39 (G): CA 44.258 44.258 44.511 -0.253 RESID 39 (G): H 7.725 7.725 8.088 -0.363 RESID 40 (G): N 107.183 107.183 108.842 -1.659 RESID 40 (G): C 173.067 173.067 173.887 -0.820 RESID 40 (G): CA 43.760 43.760 43.894 -0.134 RESID 40 (G): H 8.096 8.096 7.578 0.518 RESID 41 (E): N 119.455 119.455 119.613 -0.158 RESID 41 (E): HA 4.178 4.178 4.189 -0.011 RESID 41 (E): C 175.900 175.900 175.584 0.316 RESID 41 (E): CA 56.377 56.377 56.160 0.217 RESID 41 (E): CB 30.600 30.600 30.063 0.537 RESID 41 (E): H 8.199 8.199 8.484 -0.285 RESID 42 (D): N 119.784 119.784 121.933 -2.149 RESID 42 (D): HA 4.857 4.857 5.000 -0.143 RESID 42 (D): C 176.474 176.474 175.936 0.538 RESID 42 (D): CA 55.441 55.441 53.700 1.741 RESID 42 (D): CB 41.488 41.488 42.189 -0.701 RESID 42 (D): H 8.277 8.277 8.441 -0.164 RESID 43 (L): N 122.515 122.515 117.309 5.206 RESID 43 (L): HA 4.687 4.687 4.901 -0.214 RESID 43 (L): C 175.759 175.759 175.897 -0.138 RESID 43 (L): CA 53.304 53.304 53.640 -0.336 RESID 43 (L): CB 45.449 45.449 44.274 1.175 RESID 43 (L): H 9.423 9.423 8.112 1.311 RESID 44 (F): N 125.962 125.962 118.608 7.354 RESID 44 (F): HA 3.922 3.922 4.374 -0.452 RESID 44 (F): C 172.844 172.844 176.243 -3.399 RESID 44 (F): CA 57.880 57.880 58.311 -0.431 RESID 44 (F): CB 40.350 40.350 39.644 0.706 RESID 44 (F): H 8.465 8.465 8.438 0.028 RESID 45 (V): N 123.552 123.552 123.398 0.154 RESID 45 (V): HA 4.657 4.657 4.509 0.148 RESID 45 (V): C 177.433 177.433 173.534 3.899 RESID 45 (V): CA 58.460 58.460 60.739 -2.279 RESID 45 (V): CB 34.884 34.884 36.132 -1.248 RESID 45 (V): H 7.715 7.715 8.101 -0.386 RESID 46 (H): N 127.300 127.300 124.085 3.215 RESID 46 (H): HA 4.825 4.825 4.990 -0.165 RESID 46 (H): C 176.469 176.469 174.116 2.353 RESID 46 (H): CA 55.929 55.929 53.143 2.786 RESID 46 (H): CB 34.399 34.399 31.284 3.115 RESID 46 (H): H 9.104 9.104 8.288 0.816 RESID 47 (Q): N 125.105 125.105 124.604 0.501 RESID 47 (Q): H 8.352 8.352 8.790 -0.438 RESID 48 (T): HA 4.310 4.310 4.470 -0.160 RESID 48 (T): C 175.568 175.568 174.852 0.716 RESID 48 (T): CA 64.770 64.770 62.762 2.008 RESID 48 (T): CB 70.054 70.054 69.517 0.537 RESID 49 (N): N 118.142 118.142 119.529 -1.387 RESID 49 (N): HA 5.160 5.160 4.952 0.208 RESID 49 (N): C 172.914 172.914 173.788 -0.874 RESID 49 (N): CA 54.351 54.351 53.174 1.177 RESID 49 (N): CB 40.527 40.527 40.231 0.296 RESID 49 (N): H 8.452 8.452 8.408 0.044 RESID 50 (I): N 119.226 119.226 121.803 -2.577 RESID 50 (I): HA 4.112 4.112 4.221 -0.109 RESID 50 (I): CA 61.606 61.606 60.831 0.775 RESID 50 (I): CB 38.362 38.362 36.958 1.404 RESID 50 (I): H 7.354 7.354 8.038 -0.684 RESID 51 (N): N 128.460 128.460 124.585 3.875 RESID 51 (N): C 174.614 174.614 174.567 0.047 RESID 51 (N): H 9.266 9.266 7.850 1.416 RESID 52 (S): N 117.246 117.246 115.079 2.167 RESID 52 (S): HA 4.413 4.413 4.719 -0.306 RESID 52 (S): C 174.139 174.139 175.056 -0.917 RESID 52 (S): CA 58.378 58.378 57.063 1.315 RESID 52 (S): CB 64.371 64.371 64.904 -0.533 RESID 52 (S): H 7.973 7.973 8.407 -0.434 RESID 53 (E): N 123.628 123.628 121.456 2.172 RESID 53 (E): HA 4.298 4.298 4.332 -0.034 RESID 53 (E): C 176.960 176.960 177.004 -0.044 RESID 53 (E): CA 57.270 57.270 56.721 0.549 RESID 53 (E): CB 29.861 29.861 29.860 0.001 RESID 53 (E): H 8.641 8.641 8.628 0.013 RESID 54 (G): N 110.282 110.282 106.908 3.374 RESID 54 (G): CA 44.600 44.600 44.678 -0.078 RESID 54 (G): H 8.225 8.225 7.392 0.833 RESID 55 (F): HA 4.820 4.820 4.645 0.175 RESID 55 (F): C 175.836 175.836 175.856 -0.020 RESID 55 (F): CA 52.690 52.690 57.737 -5.047 RESID 55 (F): CB 38.095 38.095 39.944 -1.849 RESID 56 (R): N 120.907 120.907 124.584 -3.677 RESID 56 (R): HA 4.264 4.264 4.668 -0.404 RESID 56 (R): C 175.618 175.618 175.407 0.211 RESID 56 (R): CA 55.510 55.510 55.596 -0.086 RESID 56 (R): CB 32.020 32.020 31.580 0.440 RESID 56 (R): H 8.153 8.153 8.606 -0.453 RESID 57 (S): N 123.117 123.117 119.559 3.558 RESID 57 (S): H 7.834 7.834 8.501 -0.667 RESID 58 (L): HA 4.280 4.280 4.684 -0.404 RESID 58 (L): C 174.842 174.842 176.304 -1.462 RESID 58 (L): CA 53.760 53.760 54.641 -0.881 RESID 58 (L): CB 42.580 42.580 43.438 -0.858 RESID 59 (R): N 119.557 119.557 122.019 -2.462 RESID 59 (R): HA 4.585 4.585 4.581 0.004 RESID 59 (R): C 175.256 175.256 175.294 -0.038 RESID 59 (R): CA 54.112 54.112 54.410 -0.298 RESID 59 (R): CB 32.970 32.970 33.451 -0.481 RESID 59 (R): H 8.529 8.529 8.458 0.071 RESID 60 (E): N 121.597 121.597 121.494 0.103 RESID 60 (E): HA 3.581 3.581 4.128 -0.547 RESID 60 (E): C 177.281 177.281 176.913 0.368 RESID 60 (E): CA 58.301 58.301 57.489 0.812 RESID 60 (E): CB 29.261 29.261 29.916 -0.655 RESID 60 (E): H 8.691 8.691 8.633 0.058 RESID 61 (G): N 113.554 113.554 111.351 2.203 RESID 61 (G): C 174.068 174.068 174.118 -0.050 RESID 61 (G): CA 45.243 45.243 44.747 0.496 RESID 61 (G): H 9.151 9.151 8.642 0.509 RESID 62 (E): N 121.639 121.639 122.612 -0.973 RESID 62 (E): HA 4.204 4.204 4.256 -0.052 RESID 62 (E): C 175.439 175.439 176.074 -0.635 RESID 62 (E): CA 57.342 57.342 57.020 0.321 RESID 62 (E): CB 30.925 30.925 30.740 0.185 RESID 62 (E): H 7.889 7.889 7.755 0.134 RESID 63 (V): N 125.003 125.003 125.706 -0.703 RESID 63 (V): HA 4.748 4.748 4.784 -0.036 RESID 63 (V): C 176.639 176.639 175.524 1.115 RESID 63 (V): CA 62.631 62.631 61.732 0.899 RESID 63 (V): CB 32.357 32.357 33.658 -1.302 RESID 63 (V): H 8.477 8.477 8.309 0.168 RESID 64 (V): N 120.113 120.113 121.878 -1.765 RESID 64 (V): HA 5.004 5.004 4.689 0.315 RESID 64 (V): C 173.790 173.790 174.106 -0.316 RESID 64 (V): CA 58.609 58.609 59.004 -0.395 RESID 64 (V): CB 36.360 36.360 35.758 0.602 RESID 64 (V): H 8.686 8.686 9.026 -0.340 RESID 65 (E): N 120.433 120.433 120.970 -0.537 RESID 65 (E): HA 5.447 5.447 5.494 -0.047 RESID 65 (E): C 175.584 175.584 175.466 0.118 RESID 65 (E): CA 54.390 54.390 54.486 -0.096 RESID 65 (E): CB 34.003 34.003 33.510 0.493 RESID 65 (E): H 9.003 9.003 7.843 1.160 RESID 66 (F): N 116.104 116.104 118.523 -2.419 RESID 66 (F): HA 5.061 5.061 5.127 -0.066 RESID 66 (F): C 173.001 173.001 172.796 0.205 RESID 66 (F): CA 56.857 56.857 56.785 0.072 RESID 66 (F): CB 41.432 41.432 41.511 -0.080 RESID 66 (F): H 8.172 8.172 7.994 0.178 RESID 67 (E): N 117.574 117.574 117.704 -0.130 RESID 67 (E): HA 4.872 4.872 5.354 -0.482 RESID 67 (E): C 175.327 175.327 175.941 -0.614 RESID 67 (E): CA 54.641 54.641 53.722 0.919 RESID 67 (E): CB 33.020 33.020 33.471 -0.451 RESID 67 (E): H 8.668 8.668 8.387 0.281 RESID 68 (V): N 120.881 120.881 122.009 -1.128 RESID 68 (V): HA 5.012 5.012 4.321 0.691 RESID 68 (V): C 176.140 176.140 175.826 0.314 RESID 68 (V): CA 62.338 62.338 62.549 -0.211 RESID 68 (V): CB 34.006 34.006 32.435 1.571 RESID 68 (V): H 8.748 8.748 8.504 0.244 RESID 69 (E): N 128.110 128.110 127.921 0.189 RESID 69 (E): HA 4.705 4.705 4.648 0.057 RESID 69 (E): C 174.573 174.573 174.830 -0.257 RESID 69 (E): CA 54.953 54.953 54.422 0.531 RESID 69 (E): CB 34.290 34.290 33.646 0.644 RESID 69 (E): H 9.070 9.070 8.945 0.125 RESID 70 (A): N 127.944 127.944 129.328 -1.384 RESID 70 (A): HA 5.004 5.004 5.247 -0.243 RESID 70 (A): C 178.073 178.073 177.585 0.488 RESID 70 (A): CA 50.959 50.959 50.916 0.043 RESID 70 (A): CB 19.489 19.489 19.482 0.007 RESID 70 (A): H 8.671 8.671 8.611 0.060 RESID 71 (G): N 110.340 110.340 111.683 -1.343 RESID 71 (G): CA 44.016 44.016 43.851 0.165 RESID 71 (G): H 8.445 8.445 7.952 0.493 RESID 72 (P): HA 4.417 4.417 4.395 0.022 RESID 72 (P): C 176.835 176.835 176.550 0.285 RESID 72 (P): CA 64.160 64.160 64.010 0.150 RESID 72 (P): CB 31.880 31.880 31.791 0.089 RESID 73 (D): N 116.498 116.498 116.671 -0.173 RESID 73 (D): HA 4.515 4.515 4.581 -0.066 RESID 73 (D): C 176.775 176.775 177.182 -0.407 RESID 73 (D): CA 53.547 53.547 54.510 -0.963 RESID 73 (D): CB 40.234 40.234 40.812 -0.578 RESID 73 (D): H 8.248 8.248 8.480 -0.232 RESID 74 (G): N 107.369 107.369 108.624 -1.255 RESID 74 (G): C 174.331 174.331 174.392 -0.061 RESID 74 (G): CA 45.578 45.578 44.842 0.736 RESID 74 (G): H 8.153 8.153 7.711 0.442 RESID 75 (R): N 120.942 120.942 121.058 -0.116 RESID 75 (R): HA 4.542 4.542 4.400 0.142 RESID 75 (R): C 176.652 176.652 175.321 1.331 RESID 75 (R): CA 55.658 55.658 56.206 -0.548 RESID 75 (R): CB 30.909 30.909 30.767 0.142 RESID 75 (R): H 7.670 7.670 8.287 -0.617 RESID 76 (S): N 120.181 120.181 115.956 4.225 RESID 76 (S): HA 5.035 5.035 5.424 -0.389 RESID 76 (S): C 172.816 172.816 174.533 -1.717 RESID 76 (S): CA 59.080 59.080 57.068 2.012 RESID 76 (S): CB 64.850 64.850 65.335 -0.485 RESID 76 (S): H 8.808 8.808 8.354 0.454 RESID 77 (K): N 121.202 121.202 123.181 -1.979 RESID 77 (K): HA 5.174 5.174 4.746 0.428 RESID 77 (K): C 173.706 173.706 174.713 -1.007 RESID 77 (K): CA 54.599 54.599 55.171 -0.572 RESID 77 (K): CB 36.035 36.035 37.410 -1.375 RESID 77 (K): H 8.982 8.982 8.633 0.349 RESID 78 (A): N 124.064 124.064 126.574 -2.510 RESID 78 (A): HA 5.004 5.004 5.005 -0.001 RESID 78 (A): C 175.979 175.979 176.026 -0.047 RESID 78 (A): CA 50.445 50.445 51.048 -0.604 RESID 78 (A): CB 20.136 20.136 20.210 -0.074 RESID 78 (A): H 8.706 8.706 8.543 0.163 RESID 79 (V): N 113.264 113.264 117.876 -4.612 RESID 79 (V): HA 4.843 4.843 4.406 0.437 RESID 79 (V): C 174.744 174.744 174.612 0.132 RESID 79 (V): CA 59.073 59.073 59.821 -0.748 RESID 79 (V): CB 35.596 35.596 35.600 -0.004 RESID 79 (V): H 9.165 9.165 7.660 1.506 RESID 80 (N): N 120.084 120.084 115.570 4.514 RESID 80 (N): HA 4.356 4.356 4.322 0.034 RESID 80 (N): C 175.391 175.391 173.930 1.461 RESID 80 (N): CA 53.734 53.734 53.658 0.076 RESID 80 (N): CB 37.121 37.121 36.977 0.143 RESID 80 (N): H 8.923 8.923 8.584 0.339 RESID 81 (V): N 119.178 119.178 118.670 0.508 RESID 81 (V): HA 4.747 4.747 4.712 0.035 RESID 81 (V): C 176.340 176.340 176.316 0.024 RESID 81 (V): CA 63.160 63.160 61.801 1.359 RESID 81 (V): CB 32.130 32.130 31.859 0.271 RESID 81 (V): H 8.282 8.282 7.760 0.522 N HA C CA CB H RESID 13 (G): 1.467 ----- -0.187 0.594 ----- 0.532 RESID 14 (E): -1.804 -0.100 1.157 0.837 1.010 -0.072 RESID 15 (Q): -3.966 -0.180 0.412 0.410 0.314 0.190 RESID 16 (L): -4.935 -0.221 1.579 1.224 0.294 -0.247 RESID 17 (R): -0.318 0.106 0.052 -0.384 -0.894 -0.281 RESID 18 (Q): -2.264 -0.101 -0.305 0.388 0.253 0.678 RESID 19 (Q): -5.234 -0.091 1.995 0.197 0.836 -0.229 RESID 20 (G): 0.760 ----- -1.421 1.616 ----- 0.418 RESID 21 (T): 0.382 0.161 -0.530 0.017 -0.200 0.018 RESID 22 (V): 5.715 -0.304 -2.422 -0.643 -0.398 0.928 RESID 23 (K): 15.939 0.100 -0.568 -0.378 2.577 0.765 RESID 24 (W): -7.393 -0.252 -1.047 1.155 2.400 -0.297 RESID 25 (F): 0.896 -0.614 -1.877 2.231 0.238 0.755 RESID 26 (N): 1.265 -0.169 ----- -1.118 -0.367 -0.268 RESID 27 (A): 2.136 0.092 0.254 -0.948 -0.400 0.362 RESID 28 (T): 0.463 0.064 0.160 0.768 0.343 -0.342 RESID 29 (K): -1.228 -0.094 0.282 0.240 1.123 -0.585 RESID 30 (G): 1.419 ----- -1.490 1.549 ----- 0.702 RESID 31 (F): -6.695 0.205 ----- -1.815 1.514 -0.955 RESID 32 (G): -3.476 ----- -1.783 2.059 ----- -0.371 RESID 33 (F): -1.032 0.156 -0.204 -1.312 0.478 -0.056 RESID 34 (I): -0.060 -0.323 -0.542 -0.132 3.055 0.959 RESID 35 (T): 3.864 0.356 ----- 1.639 1.131 0.633 RESID 36 (P): ----- -0.009 -0.026 -0.147 0.309 ----- RESID 37 (G): 1.659 ----- -5.609 1.486 ----- 0.722 RESID 38 (G): -0.012 ----- 0.640 ----- ----- 0.854 RESID 39 (G): -1.497 ----- -0.423 -0.253 ----- -0.363 RESID 40 (G): -1.659 ----- -0.820 -0.134 ----- 0.518 RESID 41 (E): -0.158 -0.011 0.316 0.217 0.537 -0.285 RESID 42 (D): -2.149 -0.143 0.538 1.741 -0.701 -0.164 RESID 43 (L): 5.206 -0.214 -0.138 -0.336 1.175 1.311 RESID 44 (F): 7.354 -0.452 -3.399 -0.431 0.706 0.028 RESID 45 (V): 0.154 0.148 3.899 -2.279 -1.248 -0.386 RESID 46 (H): 3.215 -0.165 2.353 2.786 3.115 0.816 RESID 47 (Q): 0.501 ----- ----- ----- ----- -0.438 RESID 48 (T): ----- -0.160 0.716 2.008 0.537 ----- RESID 49 (N): -1.387 0.208 -0.874 1.177 0.296 0.044 RESID 50 (I): -2.577 -0.109 ----- 0.775 1.404 -0.684 RESID 51 (N): 3.875 ----- 0.047 ----- ----- 1.416 RESID 52 (S): 2.167 -0.306 -0.917 1.315 -0.533 -0.434 RESID 53 (E): 2.172 -0.034 -0.044 0.549 0.001 0.013 RESID 54 (G): 3.374 ----- ----- -0.078 ----- 0.833 RESID 55 (F): ----- 0.175 -0.020 -5.047 -1.849 ----- RESID 56 (R): -3.677 -0.404 0.211 -0.086 0.440 -0.453 RESID 57 (S): 3.558 ----- ----- ----- ----- -0.667 RESID 58 (L): ----- -0.404 -1.462 -0.881 -0.858 ----- RESID 59 (R): -2.462 0.004 -0.038 -0.298 -0.481 0.071 RESID 60 (E): 0.103 -0.547 0.368 0.812 -0.655 0.058 RESID 61 (G): 2.203 ----- -0.050 0.496 ----- 0.509 RESID 62 (E): -0.973 -0.052 -0.635 0.321 0.185 0.134 RESID 63 (V): -0.703 -0.036 1.115 0.899 -1.302 0.168 RESID 64 (V): -1.765 0.315 -0.316 -0.395 0.602 -0.340 RESID 65 (E): -0.537 -0.047 0.118 -0.096 0.493 1.160 RESID 66 (F): -2.419 -0.066 0.205 0.072 -0.080 0.178 RESID 67 (E): -0.130 -0.482 -0.614 0.919 -0.451 0.281 RESID 68 (V): -1.128 0.691 0.314 -0.211 1.571 0.244 RESID 69 (E): 0.189 0.057 -0.257 0.531 0.644 0.125 RESID 70 (A): -1.384 -0.243 0.488 0.043 0.007 0.060 RESID 71 (G): -1.343 ----- ----- 0.165 ----- 0.493 RESID 72 (P): ----- 0.022 0.285 0.150 0.089 ----- RESID 73 (D): -0.173 -0.066 -0.407 -0.963 -0.578 -0.232 RESID 74 (G): -1.255 ----- -0.061 0.736 ----- 0.442 RESID 75 (R): -0.116 0.142 1.331 -0.548 0.142 -0.617 RESID 76 (S): 4.225 -0.389 -1.717 2.012 -0.485 0.454 RESID 77 (K): -1.979 0.428 -1.007 -0.572 -1.375 0.349 RESID 78 (A): -2.510 -0.001 -0.047 -0.604 -0.074 0.163 RESID 79 (V): -4.612 0.437 0.132 -0.748 -0.004 1.506 RESID 80 (N): 4.514 0.034 1.461 0.076 0.143 0.339 RESID 81 (V): 0.508 0.035 0.024 1.359 0.271 0.522 DATA CS_STAT_INFO N RMS: 3.457 ppm Count: 65 Average Difference: -0.067 +/- 3.483 ppm DATA CS_STAT_INFO HA RMS: 0.345 ppm Count: 76 Average Difference: 0.014 +/- 0.347 ppm DATA CS_STAT_INFO C RMS: 1.321 ppm Count: 62 Average Difference: 0.186 +/- 1.319 ppm DATA CS_STAT_INFO CA RMS: 1.206 ppm Count: 66 Average Difference: -0.207 +/- 1.198 ppm DATA CS_STAT_INFO CB RMS: 1.071 ppm Count: 55 Average Difference: -0.246 +/- 1.052 ppm DATA CS_STAT_INFO HN RMS: 0.576 ppm Count: 65 Average Difference: -0.174 +/- 0.553 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 12 (S): N 116.112 116.112 114.706 1.406 RESID 12 (S): C 175.271 175.271 174.302 0.969 RESID 12 (S): CA 58.570 58.570 58.853 -0.283 RESID 12 (S): CB 63.984 63.984 64.135 -0.151 RESID 12 (S): H 8.422 8.422 8.425 -0.003 RESID 13 (G): N 111.178 111.178 111.152 0.026 RESID 13 (G): C 174.238 174.238 174.478 -0.240 RESID 13 (G): CA 45.520 45.520 45.355 0.165 RESID 13 (G): H 8.537 8.537 8.676 -0.139 RESID 14 (E): N 120.547 120.547 119.923 0.624 RESID 14 (E): HA 4.267 4.267 4.332 -0.065 RESID 14 (E): C 176.455 176.455 175.970 0.485 RESID 14 (E): CA 56.753 56.753 56.024 0.729 RESID 14 (E): CB 30.464 30.464 29.650 0.814 RESID 14 (E): H 8.285 8.285 8.319 -0.034 RESID 15 (Q): N 121.185 121.185 123.787 -2.602 RESID 15 (Q): HA 4.349 4.349 4.394 -0.045 RESID 15 (Q): C 175.494 175.494 175.040 0.454 RESID 15 (Q): CA 55.670 55.670 55.987 -0.317 RESID 15 (Q): CB 29.410 29.410 29.206 0.204 RESID 15 (Q): H 8.444 8.444 8.474 -0.030 RESID 16 (L): N 123.934 123.934 127.480 -3.546 RESID 16 (L): HA 4.341 4.341 4.583 -0.242 RESID 16 (L): C 176.942 176.942 174.726 2.216 RESID 16 (L): CA 55.504 55.504 54.812 0.692 RESID 16 (L): CB 42.519 42.519 44.396 -1.877 RESID 16 (L): H 8.289 8.289 8.622 -0.333 RESID 17 (R): N 122.044 122.044 121.795 0.249 RESID 17 (R): HA 4.464 4.464 4.630 -0.166 RESID 17 (R): C 175.829 175.829 175.205 0.624 RESID 17 (R): CA 55.672 55.672 54.950 0.722 RESID 17 (R): CB 29.830 29.830 31.203 -1.373 RESID 17 (R): H 8.216 8.216 8.366 -0.150 RESID 18 (Q): N 122.488 122.488 123.897 -1.409 RESID 18 (Q): HA 4.334 4.334 4.463 -0.129 RESID 18 (Q): C 172.958 172.958 173.434 -0.476 RESID 18 (Q): CA 54.900 54.900 54.569 0.331 RESID 18 (Q): CB 32.620 32.620 32.194 0.425 RESID 18 (Q): H 8.573 8.573 8.132 0.441 RESID 19 (Q): N 116.301 116.301 119.369 -3.068 RESID 19 (Q): HA 5.378 5.378 5.005 0.373 RESID 19 (Q): C 176.902 176.902 174.310 2.592 RESID 19 (Q): CA 54.215 54.215 54.595 -0.380 RESID 19 (Q): CB 34.638 34.638 33.290 1.348 RESID 19 (Q): H 8.146 8.146 8.469 -0.323 RESID 20 (G): N 109.745 109.745 109.384 0.361 RESID 20 (G): C 170.989 170.989 173.130 -2.141 RESID 20 (G): CA 45.935 45.935 44.466 1.469 RESID 20 (G): H 8.998 8.998 8.136 0.862 RESID 21 (T): N 112.645 112.645 114.958 -2.313 RESID 21 (T): HA 5.361 5.361 4.930 0.431 RESID 21 (T): C 174.553 174.553 176.196 -1.643 RESID 21 (T): CA 60.025 60.025 60.689 -0.664 RESID 21 (T): CB 71.720 71.720 70.998 0.722 RESID 21 (T): H 8.312 8.312 8.047 0.265 RESID 22 (V): N 125.915 125.915 122.222 3.693 RESID 22 (V): HA 3.649 3.649 3.748 -0.099 RESID 22 (V): C 175.553 175.553 177.769 -2.216 RESID 22 (V): CA 64.618 64.618 65.998 -1.380 RESID 22 (V): CB 31.621 31.621 31.563 0.058 RESID 22 (V): H 9.092 9.092 8.144 0.948 RESID 23 (K): N 135.790 135.790 119.045 16.745 RESID 23 (K): HA 4.301 4.301 4.025 0.276 RESID 23 (K): C 176.301 176.301 176.439 -0.138 RESID 23 (K): CA 58.610 58.610 58.382 0.228 RESID 23 (K): CB 34.300 34.300 31.225 3.075 RESID 23 (K): H 9.276 9.276 8.427 0.849 RESID 24 (W): N 111.651 111.651 119.711 -8.060 RESID 24 (W): HA 4.623 4.623 4.831 -0.208 RESID 24 (W): C 173.628 173.628 174.902 -1.274 RESID 24 (W): CA 56.300 56.300 55.681 0.619 RESID 24 (W): CB 31.260 31.260 29.699 1.561 RESID 24 (W): H 7.455 7.455 7.552 -0.097 RESID 25 (F): N 121.305 121.305 119.975 1.330 RESID 25 (F): HA 4.285 4.285 4.882 -0.597 RESID 25 (F): C 172.354 172.354 174.442 -2.088 RESID 25 (F): CA 59.372 59.372 57.236 2.136 RESID 25 (F): CB 42.569 42.569 42.350 0.219 RESID 25 (F): H 9.074 9.074 8.112 0.962 RESID 26 (N): N 126.976 126.976 124.368 2.608 RESID 26 (N): HA 4.812 4.812 4.881 -0.069 RESID 26 (N): CA 51.412 51.412 52.272 -0.860 RESID 26 (N): CB 39.086 39.086 39.181 -0.095 RESID 26 (N): H 8.159 8.159 8.170 -0.011 RESID 27 (A): N 128.245 128.245 126.854 1.391 RESID 27 (A): HA 4.121 4.121 4.071 0.050 RESID 27 (A): C 179.031 179.031 179.195 -0.164 RESID 27 (A): CA 54.425 54.425 54.972 -0.547 RESID 27 (A): CB 18.374 18.374 18.719 -0.345 RESID 27 (A): H 9.036 9.036 8.829 0.207 RESID 28 (T): N 113.994 113.994 113.968 0.026 RESID 28 (T): HA 4.068 4.068 3.984 0.084 RESID 28 (T): C 176.084 176.084 176.500 -0.416 RESID 28 (T): CA 65.820 65.820 65.071 0.749 RESID 28 (T): CB 68.291 68.291 68.462 -0.171 RESID 28 (T): H 8.065 8.065 8.133 -0.068 RESID 29 (K): N 118.922 118.922 118.989 -0.067 RESID 29 (K): HA 4.256 4.256 4.253 0.003 RESID 29 (K): C 177.201 177.201 177.784 -0.583 RESID 29 (K): CA 56.888 56.888 56.608 0.280 RESID 29 (K): CB 33.740 33.740 32.815 0.925 RESID 29 (K): H 7.446 7.446 8.223 -0.777 RESID 30 (G): N 107.601 107.601 106.614 0.987 RESID 30 (G): C 172.004 172.004 172.730 -0.726 RESID 30 (G): CA 46.404 46.404 45.063 1.341 RESID 30 (G): H 8.115 8.115 7.744 0.371 RESID 31 (F): N 112.488 112.488 118.671 -6.183 RESID 31 (F): HA 5.007 5.007 5.011 -0.004 RESID 31 (F): CA 55.278 55.278 56.970 -1.692 RESID 31 (F): CB 42.388 42.388 41.130 1.258 RESID 31 (F): H 6.594 6.594 7.565 -0.971 RESID 32 (G): N 105.986 105.986 109.317 -3.331 RESID 32 (G): C 170.292 170.292 172.047 -1.755 RESID 32 (G): CA 45.369 45.369 43.255 2.114 RESID 32 (G): H 8.144 8.144 8.118 0.026 RESID 33 (F): N 115.319 115.319 116.174 -0.855 RESID 33 (F): HA 5.463 5.463 5.434 0.029 RESID 33 (F): C 175.037 175.037 175.222 -0.185 RESID 33 (F): CA 56.295 56.295 57.522 -1.227 RESID 33 (F): CB 44.792 44.792 44.305 0.487 RESID 33 (F): H 7.971 7.971 7.892 0.079 RESID 34 (I): N 122.140 122.140 121.800 0.340 RESID 34 (I): HA 4.317 4.317 4.718 -0.401 RESID 34 (I): C 174.526 174.526 175.345 -0.819 RESID 34 (I): CA 59.797 59.797 59.664 0.133 RESID 34 (I): CB 42.583 42.583 40.582 2.001 RESID 34 (I): H 9.511 9.511 9.006 0.505 RESID 35 (T): N 126.580 126.580 118.681 7.899 RESID 35 (T): HA 5.143 5.143 4.950 0.193 RESID 35 (T): CA 59.330 59.330 58.852 0.478 RESID 35 (T): CB 70.258 70.258 68.560 1.698 RESID 35 (T): H 9.416 9.416 8.828 0.588 RESID 36 (P): HA 4.599 4.599 4.666 -0.067 RESID 36 (P): C 177.390 177.390 177.707 -0.317 RESID 36 (P): CA 63.220 63.220 63.374 -0.154 RESID 36 (P): CB 32.470 32.470 31.536 0.934 RESID 37 (G): N 112.033 112.033 111.748 0.285 RESID 37 (G): C 169.261 169.261 174.873 -5.612 RESID 37 (G): CA 46.457 46.457 44.835 1.622 RESID 37 (G): H 9.349 9.349 8.601 0.748 RESID 38 (G): N 109.050 109.050 110.052 -1.002 RESID 38 (G): C 175.177 175.177 174.154 1.023 RESID 38 (G): H 8.756 8.756 8.043 0.713 RESID 39 (G): N 107.730 107.730 108.025 -0.295 RESID 39 (G): C 173.870 173.870 173.518 0.352 RESID 39 (G): CA 44.258 44.258 45.177 -0.919 RESID 39 (G): H 7.725 7.725 7.757 -0.032 RESID 40 (G): N 107.183 107.183 111.270 -4.087 RESID 40 (G): C 173.067 173.067 173.800 -0.733 RESID 40 (G): CA 43.760 43.760 46.087 -2.327 RESID 40 (G): H 8.096 8.096 8.503 -0.407 RESID 41 (E): N 119.455 119.455 122.260 -2.805 RESID 41 (E): HA 4.178 4.178 4.566 -0.388 RESID 41 (E): C 175.900 175.900 175.068 0.832 RESID 41 (E): CA 56.377 56.377 55.235 1.142 RESID 41 (E): CB 30.600 30.600 30.559 0.041 RESID 41 (E): H 8.199 8.199 8.499 -0.300 RESID 42 (D): N 119.784 119.784 124.499 -4.715 RESID 42 (D): HA 4.857 4.857 5.119 -0.262 RESID 42 (D): C 176.474 176.474 176.140 0.334 RESID 42 (D): CA 55.441 55.441 53.530 1.911 RESID 42 (D): CB 41.488 41.488 41.379 0.109 RESID 42 (D): H 8.277 8.277 8.453 -0.176 RESID 43 (L): N 122.515 122.515 120.000 2.515 RESID 43 (L): HA 4.687 4.687 4.993 -0.306 RESID 43 (L): C 175.759 175.759 175.996 -0.237 RESID 43 (L): CA 53.304 53.304 53.464 -0.160 RESID 43 (L): CB 45.449 45.449 44.375 1.074 RESID 43 (L): H 9.423 9.423 8.130 1.293 RESID 44 (F): N 125.962 125.962 118.859 7.103 RESID 44 (F): HA 3.922 3.922 5.156 -1.234 RESID 44 (F): C 172.844 172.844 174.832 -1.988 RESID 44 (F): CA 57.880 57.880 55.963 1.917 RESID 44 (F): CB 40.350 40.350 40.085 0.265 RESID 44 (F): H 8.465 8.465 8.113 0.352 RESID 45 (V): N 123.552 123.552 122.707 0.845 RESID 45 (V): HA 4.657 4.657 4.413 0.244 RESID 45 (V): C 177.433 177.433 173.571 3.862 RESID 45 (V): CA 58.460 58.460 60.772 -2.312 RESID 45 (V): CB 34.884 34.884 36.160 -1.276 RESID 45 (V): H 7.715 7.715 8.094 -0.379 RESID 46 (H): N 127.300 127.300 125.868 1.432 RESID 46 (H): HA 4.825 4.825 4.835 -0.010 RESID 46 (H): C 176.469 176.469 174.597 1.872 RESID 46 (H): CA 55.929 55.929 54.239 1.690 RESID 46 (H): CB 34.399 34.399 31.702 2.697 RESID 46 (H): H 9.104 9.104 8.639 0.465 RESID 47 (Q): N 125.105 125.105 125.684 -0.579 RESID 47 (Q): H 8.352 8.352 8.489 -0.138 RESID 48 (T): HA 4.310 4.310 4.379 -0.069 RESID 48 (T): C 175.568 175.568 174.907 0.661 RESID 48 (T): CA 64.770 64.770 62.887 1.883 RESID 48 (T): CB 70.054 70.054 69.691 0.363 RESID 49 (N): N 118.142 118.142 119.283 -1.141 RESID 49 (N): HA 5.160 5.160 4.893 0.267 RESID 49 (N): C 172.914 172.914 173.796 -0.882 RESID 49 (N): CA 54.351 54.351 53.231 1.120 RESID 49 (N): CB 40.527 40.527 40.197 0.330 RESID 49 (N): H 8.452 8.452 8.394 0.058 RESID 50 (I): N 119.226 119.226 122.485 -3.259 RESID 50 (I): HA 4.112 4.112 4.116 -0.004 RESID 50 (I): CA 61.606 61.606 60.622 0.984 RESID 50 (I): CB 38.362 38.362 36.775 1.587 RESID 50 (I): H 7.354 7.354 7.892 -0.538 RESID 51 (N): N 128.460 128.460 123.208 5.252 RESID 51 (N): C 174.614 174.614 173.859 0.755 RESID 51 (N): H 9.266 9.266 7.962 1.304 RESID 52 (S): N 117.246 117.246 116.762 0.484 RESID 52 (S): HA 4.413 4.413 4.788 -0.375 RESID 52 (S): C 174.139 174.139 174.437 -0.298 RESID 52 (S): CA 58.378 58.378 57.074 1.304 RESID 52 (S): CB 64.371 64.371 65.018 -0.647 RESID 52 (S): H 7.973 7.973 8.291 -0.318 RESID 53 (E): N 123.628 123.628 121.401 2.227 RESID 53 (E): HA 4.298 4.298 4.262 0.036 RESID 53 (E): C 176.960 176.960 176.895 0.065 RESID 53 (E): CA 57.270 57.270 57.200 0.070 RESID 53 (E): CB 29.861 29.861 29.998 -0.137 RESID 53 (E): H 8.641 8.641 8.576 0.065 RESID 54 (G): N 110.282 110.282 108.612 1.670 RESID 54 (G): CA 44.600 44.600 45.104 -0.504 RESID 54 (G): H 8.225 8.225 8.104 0.121 RESID 55 (F): HA 4.820 4.820 4.746 0.074 RESID 55 (F): C 175.836 175.836 174.563 1.273 RESID 55 (F): CA 52.690 52.690 55.540 -2.850 RESID 55 (F): CB 38.095 38.095 40.336 -2.241 RESID 56 (R): N 120.907 120.907 122.512 -1.605 RESID 56 (R): HA 4.264 4.264 4.555 -0.291 RESID 56 (R): C 175.618 175.618 175.992 -0.374 RESID 56 (R): CA 55.510 55.510 55.598 -0.088 RESID 56 (R): CB 32.020 32.020 30.515 1.504 RESID 56 (R): H 8.153 8.153 8.708 -0.555 RESID 57 (S): N 123.117 123.117 121.117 2.000 RESID 57 (S): H 7.834 7.834 8.596 -0.762 RESID 58 (L): HA 4.280 4.280 4.859 -0.579 RESID 58 (L): C 174.842 174.842 176.447 -1.605 RESID 58 (L): CA 53.760 53.760 54.668 -0.908 RESID 58 (L): CB 42.580 42.580 45.283 -2.703 RESID 59 (R): N 119.557 119.557 120.958 -1.401 RESID 59 (R): HA 4.585 4.585 4.634 -0.049 RESID 59 (R): C 175.256 175.256 174.893 0.363 RESID 59 (R): CA 54.112 54.112 54.580 -0.468 RESID 59 (R): CB 32.970 32.970 33.977 -1.007 RESID 59 (R): H 8.529 8.529 8.771 -0.242 RESID 60 (E): N 121.597 121.597 121.040 0.557 RESID 60 (E): HA 3.581 3.581 4.116 -0.535 RESID 60 (E): C 177.281 177.281 176.667 0.614 RESID 60 (E): CA 58.301 58.301 57.478 0.823 RESID 60 (E): CB 29.261 29.261 29.852 -0.591 RESID 60 (E): H 8.691 8.691 8.595 0.096 RESID 61 (G): N 113.554 113.554 111.797 1.757 RESID 61 (G): C 174.068 174.068 173.936 0.132 RESID 61 (G): CA 45.243 45.243 44.838 0.405 RESID 61 (G): H 9.151 9.151 8.644 0.507 RESID 62 (E): N 121.639 121.639 122.573 -0.934 RESID 62 (E): HA 4.204 4.204 4.308 -0.104 RESID 62 (E): C 175.439 175.439 176.181 -0.742 RESID 62 (E): CA 57.342 57.342 56.339 1.004 RESID 62 (E): CB 30.925 30.925 30.460 0.464 RESID 62 (E): H 7.889 7.889 7.701 0.188 RESID 63 (V): N 125.003 125.003 125.749 -0.746 RESID 63 (V): HA 4.748 4.748 4.551 0.197 RESID 63 (V): C 176.639 176.639 175.900 0.739 RESID 63 (V): CA 62.631 62.631 61.626 1.005 RESID 63 (V): CB 32.357 32.357 33.048 -0.691 RESID 63 (V): H 8.477 8.477 8.393 0.084 RESID 64 (V): N 120.113 120.113 121.996 -1.883 RESID 64 (V): HA 5.004 5.004 4.705 0.299 RESID 64 (V): C 173.790 173.790 173.960 -0.170 RESID 64 (V): CA 58.609 58.609 59.817 -1.208 RESID 64 (V): CB 36.360 36.360 34.594 1.766 RESID 64 (V): H 8.686 8.686 8.843 -0.157 RESID 65 (E): N 120.433 120.433 120.217 0.216 RESID 65 (E): HA 5.447 5.447 5.279 0.168 RESID 65 (E): C 175.584 175.584 175.121 0.463 RESID 65 (E): CA 54.390 54.390 54.918 -0.528 RESID 65 (E): CB 34.003 34.003 33.127 0.876 RESID 65 (E): H 9.003 9.003 8.461 0.542 RESID 66 (F): N 116.104 116.104 119.647 -3.543 RESID 66 (F): HA 5.061 5.061 5.071 -0.010 RESID 66 (F): C 173.001 173.001 172.780 0.221 RESID 66 (F): CA 56.857 56.857 57.001 -0.144 RESID 66 (F): CB 41.432 41.432 41.419 0.013 RESID 66 (F): H 8.172 8.172 7.781 0.391 RESID 67 (E): N 117.574 117.574 118.184 -0.610 RESID 67 (E): HA 4.872 4.872 5.314 -0.442 RESID 67 (E): C 175.327 175.327 176.062 -0.735 RESID 67 (E): CA 54.641 54.641 53.826 0.815 RESID 67 (E): CB 33.020 33.020 33.171 -0.151 RESID 67 (E): H 8.668 8.668 8.513 0.155 RESID 68 (V): N 120.881 120.881 123.154 -2.273 RESID 68 (V): HA 5.012 5.012 4.365 0.647 RESID 68 (V): C 176.140 176.140 175.902 0.238 RESID 68 (V): CA 62.338 62.338 63.469 -1.131 RESID 68 (V): CB 34.006 34.006 32.158 1.848 RESID 68 (V): H 8.748 8.748 8.260 0.488 RESID 69 (E): N 128.110 128.110 129.044 -0.934 RESID 69 (E): HA 4.705 4.705 4.692 0.013 RESID 69 (E): C 174.573 174.573 174.871 -0.298 RESID 69 (E): CA 54.953 54.953 54.433 0.520 RESID 69 (E): CB 34.290 34.290 33.771 0.519 RESID 69 (E): H 9.070 9.070 8.992 0.078 RESID 70 (A): N 127.944 127.944 128.156 -0.212 RESID 70 (A): HA 5.004 5.004 5.067 -0.063 RESID 70 (A): C 178.073 178.073 177.283 0.790 RESID 70 (A): CA 50.959 50.959 50.949 0.010 RESID 70 (A): CB 19.489 19.489 20.099 -0.610 RESID 70 (A): H 8.671 8.671 8.569 0.102 RESID 71 (G): N 110.340 110.340 111.552 -1.212 RESID 71 (G): CA 44.016 44.016 43.717 0.299 RESID 71 (G): H 8.445 8.445 8.143 0.302 RESID 72 (P): HA 4.417 4.417 4.359 0.058 RESID 72 (P): C 176.835 176.835 176.993 -0.158 RESID 72 (P): CA 64.160 64.160 64.693 -0.533 RESID 72 (P): CB 31.880 31.880 31.657 0.223 RESID 73 (D): N 116.498 116.498 117.857 -1.359 RESID 73 (D): HA 4.515 4.515 4.525 -0.010 RESID 73 (D): C 176.775 176.775 177.283 -0.508 RESID 73 (D): CA 53.547 53.547 54.169 -0.622 RESID 73 (D): CB 40.234 40.234 41.054 -0.820 RESID 73 (D): H 8.248 8.248 8.125 0.123 RESID 74 (G): N 107.369 107.369 107.693 -0.324 RESID 74 (G): C 174.331 174.331 173.543 0.788 RESID 74 (G): CA 45.578 45.578 44.942 0.636 RESID 74 (G): H 8.153 8.153 7.661 0.492 RESID 75 (R): N 120.942 120.942 119.684 1.258 RESID 75 (R): HA 4.542 4.542 4.565 -0.023 RESID 75 (R): C 176.652 176.652 175.321 1.331 RESID 75 (R): CA 55.658 55.658 55.380 0.278 RESID 75 (R): CB 30.909 30.909 31.307 -0.398 RESID 75 (R): H 7.670 7.670 8.018 -0.348 RESID 76 (S): N 120.181 120.181 117.083 3.098 RESID 76 (S): HA 5.035 5.035 5.283 -0.248 RESID 76 (S): C 172.816 172.816 174.309 -1.493 RESID 76 (S): CA 59.080 59.080 57.038 2.042 RESID 76 (S): CB 64.850 64.850 64.871 -0.021 RESID 76 (S): H 8.808 8.808 8.392 0.416 RESID 77 (K): N 121.202 121.202 121.588 -0.386 RESID 77 (K): HA 5.174 5.174 4.678 0.496 RESID 77 (K): C 173.706 173.706 174.083 -0.377 RESID 77 (K): CA 54.599 54.599 55.229 -0.630 RESID 77 (K): CB 36.035 36.035 37.258 -1.222 RESID 77 (K): H 8.982 8.982 8.922 0.060 RESID 78 (A): N 124.064 124.064 123.974 0.090 RESID 78 (A): HA 5.004 5.004 5.031 -0.027 RESID 78 (A): C 175.979 175.979 176.077 -0.098 RESID 78 (A): CA 50.445 50.445 50.669 -0.224 RESID 78 (A): CB 20.136 20.136 20.295 -0.159 RESID 78 (A): H 8.706 8.706 8.502 0.204 RESID 79 (V): N 113.264 113.264 118.333 -5.069 RESID 79 (V): HA 4.843 4.843 4.467 0.376 RESID 79 (V): C 174.744 174.744 174.638 0.106 RESID 79 (V): CA 59.073 59.073 59.865 -0.792 RESID 79 (V): CB 35.596 35.596 35.621 -0.025 RESID 79 (V): H 9.165 9.165 7.655 1.510 RESID 80 (N): N 120.084 120.084 114.572 5.512 RESID 80 (N): HA 4.356 4.356 4.346 0.010 RESID 80 (N): C 175.391 175.391 173.869 1.522 RESID 80 (N): CA 53.734 53.734 53.610 0.124 RESID 80 (N): CB 37.121 37.121 36.680 0.441 RESID 80 (N): H 8.923 8.923 8.618 0.305 RESID 81 (V): N 119.178 119.178 118.634 0.544 RESID 81 (V): HA 4.747 4.747 4.480 0.267 RESID 81 (V): C 176.340 176.340 176.575 -0.235 RESID 81 (V): CA 63.160 63.160 62.051 1.109 RESID 81 (V): CB 32.130 32.130 31.164 0.966 RESID 81 (V): H 8.282 8.282 7.764 0.518 N HA C CA CB H RESID 13 (G): 0.026 ----- -0.240 0.165 ----- -0.139 RESID 14 (E): 0.624 -0.065 0.485 0.729 0.814 -0.034 RESID 15 (Q): -2.602 -0.045 0.454 -0.317 0.204 -0.030 RESID 16 (L): -3.546 -0.242 2.216 0.692 -1.877 -0.333 RESID 17 (R): 0.249 -0.166 0.624 0.722 -1.373 -0.150 RESID 18 (Q): -1.409 -0.129 -0.476 0.331 0.425 0.441 RESID 19 (Q): -3.068 0.373 2.592 -0.380 1.348 -0.323 RESID 20 (G): 0.361 ----- -2.141 1.469 ----- 0.862 RESID 21 (T): -2.313 0.431 -1.643 -0.664 0.722 0.265 RESID 22 (V): 3.693 -0.099 -2.216 -1.380 0.058 0.948 RESID 23 (K): 16.745 0.276 -0.138 0.228 3.075 0.849 RESID 24 (W): -8.060 -0.208 -1.274 0.619 1.561 -0.097 RESID 25 (F): 1.330 -0.597 -2.088 2.136 0.219 0.962 RESID 26 (N): 2.608 -0.069 ----- -0.860 -0.095 -0.011 RESID 27 (A): 1.391 0.050 -0.164 -0.547 -0.345 0.207 RESID 28 (T): 0.026 0.084 -0.416 0.749 -0.171 -0.068 RESID 29 (K): -0.067 0.003 -0.583 0.280 0.925 -0.777 RESID 30 (G): 0.987 ----- -0.726 1.341 ----- 0.371 RESID 31 (F): -6.183 -0.004 ----- -1.692 1.258 -0.971 RESID 32 (G): -3.331 ----- -1.755 2.114 ----- 0.026 RESID 33 (F): -0.855 0.029 -0.185 -1.227 0.487 0.079 RESID 34 (I): 0.340 -0.401 -0.819 0.133 2.001 0.505 RESID 35 (T): 7.899 0.193 ----- 0.478 1.698 0.588 RESID 36 (P): ----- -0.067 -0.317 -0.154 0.934 ----- RESID 37 (G): 0.285 ----- -5.612 1.622 ----- 0.748 RESID 38 (G): -1.002 ----- 1.023 ----- ----- 0.713 RESID 39 (G): -0.295 ----- 0.352 -0.919 ----- -0.032 RESID 40 (G): -4.087 ----- -0.733 -2.327 ----- -0.407 RESID 41 (E): -2.805 -0.388 0.832 1.142 0.041 -0.300 RESID 42 (D): -4.715 -0.262 0.334 1.911 0.109 -0.176 RESID 43 (L): 2.515 -0.306 -0.237 -0.160 1.074 1.293 RESID 44 (F): 7.103 -1.234 -1.988 1.917 0.265 0.352 RESID 45 (V): 0.845 0.244 3.862 -2.312 -1.276 -0.379 RESID 46 (H): 1.432 -0.010 1.872 1.690 2.697 0.465 RESID 47 (Q): -0.579 ----- ----- ----- ----- -0.138 RESID 48 (T): ----- -0.069 0.661 1.883 0.363 ----- RESID 49 (N): -1.141 0.267 -0.882 1.120 0.330 0.058 RESID 50 (I): -3.259 -0.004 ----- 0.984 1.587 -0.538 RESID 51 (N): 5.252 ----- 0.755 ----- ----- 1.304 RESID 52 (S): 0.484 -0.375 -0.298 1.304 -0.647 -0.318 RESID 53 (E): 2.227 0.036 0.065 0.070 -0.137 0.065 RESID 54 (G): 1.670 ----- ----- -0.504 ----- 0.121 RESID 55 (F): ----- 0.074 1.273 -2.850 -2.241 ----- RESID 56 (R): -1.605 -0.291 -0.374 -0.088 1.504 -0.555 RESID 57 (S): 2.000 ----- ----- ----- ----- -0.762 RESID 58 (L): ----- -0.579 -1.605 -0.908 -2.703 ----- RESID 59 (R): -1.401 -0.049 0.363 -0.468 -1.007 -0.242 RESID 60 (E): 0.557 -0.535 0.614 0.823 -0.591 0.096 RESID 61 (G): 1.757 ----- 0.132 0.405 ----- 0.507 RESID 62 (E): -0.934 -0.104 -0.742 1.004 0.464 0.188 RESID 63 (V): -0.746 0.197 0.739 1.005 -0.691 0.084 RESID 64 (V): -1.883 0.299 -0.170 -1.208 1.766 -0.157 RESID 65 (E): 0.216 0.168 0.463 -0.528 0.876 0.542 RESID 66 (F): -3.543 -0.010 0.221 -0.144 0.013 0.391 RESID 67 (E): -0.610 -0.442 -0.735 0.815 -0.151 0.155 RESID 68 (V): -2.273 0.647 0.238 -1.131 1.848 0.488 RESID 69 (E): -0.934 0.013 -0.298 0.520 0.519 0.078 RESID 70 (A): -0.212 -0.063 0.790 0.010 -0.610 0.102 RESID 71 (G): -1.212 ----- ----- 0.299 ----- 0.302 RESID 72 (P): ----- 0.058 -0.158 -0.533 0.223 ----- RESID 73 (D): -1.359 -0.010 -0.508 -0.622 -0.820 0.123 RESID 74 (G): -0.324 ----- 0.788 0.636 ----- 0.492 RESID 75 (R): 1.258 -0.023 1.331 0.278 -0.398 -0.348 RESID 76 (S): 3.098 -0.248 -1.493 2.042 -0.021 0.416 RESID 77 (K): -0.386 0.496 -0.377 -0.630 -1.222 0.060 RESID 78 (A): 0.090 -0.027 -0.098 -0.224 -0.159 0.204 RESID 79 (V): -5.069 0.376 0.106 -0.792 -0.025 1.510 RESID 80 (N): 5.512 0.010 1.522 0.124 0.441 0.305 RESID 81 (V): 0.544 0.267 -0.235 1.109 0.966 0.518 DATA CS_STAT_INFO N RMS: 3.473 ppm Count: 65 Average Difference: -0.042 +/- 3.500 ppm DATA CS_STAT_INFO HA RMS: 0.376 ppm Count: 76 Average Difference: 0.016 +/- 0.378 ppm DATA CS_STAT_INFO C RMS: 1.333 ppm Count: 62 Average Difference: 0.098 +/- 1.340 ppm DATA CS_STAT_INFO CA RMS: 1.110 ppm Count: 66 Average Difference: -0.167 +/- 1.106 ppm DATA CS_STAT_INFO CB RMS: 1.149 ppm Count: 55 Average Difference: -0.257 +/- 1.131 ppm DATA CS_STAT_INFO HN RMS: 0.513 ppm Count: 65 Average Difference: -0.161 +/- 0.491 ppm