For BMRB entry 25789: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.587 120.587 117.796 2.791 RESID 2 (E): HA 4.778 4.778 3.925 0.853 RESID 2 (E): CA 56.919 56.919 58.919 -2.000 RESID 2 (E): CB 30.334 30.334 28.882 1.452 RESID 2 (E): H 8.777 8.777 8.519 0.258 RESID 3 (D): N 121.555 121.555 122.101 -0.546 RESID 3 (D): HA 4.543 4.543 4.900 -0.357 RESID 3 (D): H 8.491 8.491 8.101 0.390 RESID 4 (C): N 122.792 122.792 120.894 1.898 RESID 4 (C): HA 4.587 4.587 4.774 -0.187 RESID 4 (C): C 173.506 173.506 172.999 0.507 RESID 4 (C): CA 57.905 57.905 57.226 0.679 RESID 4 (C): CB 38.220 38.220 29.628 8.592 RESID 4 (C): H 8.347 8.347 8.312 0.035 RESID 5 (V): N 130.233 130.233 122.362 7.871 RESID 5 (V): HA 4.591 4.591 4.355 0.236 RESID 5 (V): C 175.872 175.872 175.866 0.006 RESID 5 (V): CA 61.756 61.756 61.996 -0.240 RESID 5 (V): CB 34.641 34.641 33.581 1.060 RESID 5 (V): H 8.597 8.597 8.273 0.324 RESID 6 (G): N 115.595 115.595 114.468 1.127 RESID 6 (G): C 173.454 173.454 172.274 1.180 RESID 6 (G): CA 45.527 45.527 44.617 0.910 RESID 6 (G): H 8.836 8.836 8.425 0.411 RESID 7 (R): N 124.372 124.372 121.518 2.854 RESID 7 (R): HA 4.637 4.637 4.607 0.030 RESID 7 (R): C 175.190 175.190 174.385 0.805 RESID 7 (R): CA 55.528 55.528 55.206 0.322 RESID 7 (R): CB 32.434 32.434 32.405 0.029 RESID 7 (R): H 8.760 8.760 8.299 0.461 RESID 8 (K): N 126.364 126.364 123.188 3.176 RESID 8 (K): HA 4.435 4.435 4.409 0.026 RESID 8 (K): C 174.455 174.455 175.652 -1.197 RESID 8 (K): CA 55.630 55.630 54.470 1.160 RESID 8 (K): CB 36.088 36.088 33.703 2.385 RESID 8 (K): H 8.497 8.497 8.796 -0.299 RESID 9 (A): N 126.059 126.059 127.031 -0.972 RESID 9 (A): HA 4.462 4.462 4.308 0.154 RESID 9 (A): C 176.690 176.690 176.773 -0.083 RESID 9 (A): CA 52.255 52.255 52.423 -0.168 RESID 9 (A): CB 17.072 17.072 18.997 -1.925 RESID 9 (A): H 8.339 8.339 8.401 -0.062 RESID 10 (C): N 123.013 123.013 123.885 -0.872 RESID 10 (C): HA 5.070 5.070 4.735 0.335 RESID 10 (C): C 175.913 175.913 173.311 2.602 RESID 10 (C): CA 52.909 52.909 58.767 -5.858 RESID 10 (C): CB 41.080 41.080 30.174 10.906 RESID 10 (C): H 8.103 8.103 8.530 -0.427 RESID 11 (T): N 113.789 113.789 118.474 -4.685 RESID 11 (T): HA 4.510 4.510 4.702 -0.192 RESID 11 (T): C 174.887 174.887 174.499 0.388 RESID 11 (T): CA 61.918 61.918 62.418 -0.500 RESID 11 (T): CB 69.543 69.543 68.612 0.931 RESID 11 (T): H 8.272 8.272 8.362 -0.090 RESID 12 (R): N 120.274 120.274 120.676 -0.402 RESID 12 (R): HA 4.451 4.451 4.550 -0.099 RESID 12 (R): C 176.188 176.188 176.457 -0.269 RESID 12 (R): CA 55.853 55.853 56.908 -1.055 RESID 12 (R): CB 29.473 29.473 31.373 -1.900 RESID 12 (R): H 8.585 8.585 8.676 -0.091 RESID 13 (E): N 122.312 122.312 118.269 4.043 RESID 13 (E): HA 4.206 4.206 4.456 -0.250 RESID 13 (E): C 175.542 175.542 174.200 1.342 RESID 13 (E): CA 57.303 57.303 55.662 1.641 RESID 13 (E): CB 30.201 30.201 31.468 -1.267 RESID 13 (E): H 8.069 8.069 8.071 -0.002 RESID 14 (W): N 126.929 126.929 126.552 0.377 RESID 14 (W): HA 5.125 5.125 5.212 -0.087 RESID 14 (W): C 174.853 174.853 174.597 0.256 RESID 14 (W): CA 56.388 56.388 55.962 0.427 RESID 14 (W): CB 29.804 29.804 30.011 -0.207 RESID 14 (W): H 8.823 8.823 8.840 -0.017 RESID 15 (Y): N 129.982 129.982 126.760 3.222 RESID 15 (Y): HA 4.522 4.522 4.848 -0.326 RESID 15 (Y): CB 38.301 38.301 40.713 -2.412 RESID 15 (Y): H 8.949 8.949 7.996 0.953 RESID 16 (P): HA 4.094 4.094 5.026 -0.932 RESID 16 (P): C 177.191 177.191 175.976 1.215 RESID 16 (P): CA 62.523 62.523 61.645 0.877 RESID 16 (P): CB 32.836 32.836 32.516 0.320 RESID 17 (V): N 114.809 114.809 115.159 -0.350 RESID 17 (V): HA 4.184 4.184 4.714 -0.530 RESID 17 (V): C 172.678 172.678 173.688 -1.010 RESID 17 (V): CA 60.249 60.249 58.974 1.275 RESID 17 (V): CB 36.086 36.086 35.590 0.496 RESID 17 (V): H 8.355 8.355 8.499 -0.144 RESID 18 (C): N 123.493 123.493 120.387 3.106 RESID 18 (C): HA 5.217 5.217 5.584 -0.367 RESID 18 (C): C 175.720 175.720 175.483 0.237 RESID 18 (C): CA 53.874 53.874 56.280 -2.406 RESID 18 (C): CB 38.042 38.042 29.180 8.862 RESID 18 (C): H 8.245 8.245 8.518 -0.273 RESID 19 (G): N 116.182 116.182 113.546 2.636 RESID 19 (G): C 176.356 176.356 175.372 0.984 RESID 19 (G): CA 45.350 45.350 44.524 0.826 RESID 19 (G): H 9.676 9.676 9.305 0.371 RESID 20 (S): N 119.167 119.167 117.920 1.247 RESID 20 (S): HA 4.147 4.147 4.253 -0.106 RESID 20 (S): C 173.922 173.922 175.118 -1.196 RESID 20 (S): CA 61.110 61.110 61.351 -0.241 RESID 20 (S): CB 62.104 62.104 62.963 -0.859 RESID 20 (S): H 9.783 9.783 8.677 1.106 RESID 21 (D): N 120.973 120.973 119.295 1.678 RESID 21 (D): HA 4.512 4.512 4.630 -0.118 RESID 21 (D): C 177.137 177.137 176.872 0.265 RESID 21 (D): CA 53.514 53.514 53.976 -0.462 RESID 21 (D): CB 39.784 39.784 41.012 -1.228 RESID 21 (D): H 8.823 8.823 7.869 0.954 RESID 22 (G): N 109.625 109.625 107.896 1.729 RESID 22 (G): C 173.782 173.782 173.550 0.232 RESID 22 (G): CA 45.916 45.916 45.234 0.682 RESID 22 (G): H 8.448 8.448 8.403 0.045 RESID 23 (V): N 124.643 124.643 119.255 5.388 RESID 23 (V): HA 3.850 3.850 4.369 -0.519 RESID 23 (V): CA 61.747 61.747 59.456 2.291 RESID 23 (V): CB 33.045 33.045 34.025 -0.980 RESID 23 (V): H 7.755 7.755 7.437 0.318 RESID 24 (T): N 124.128 124.128 124.481 -0.353 RESID 24 (T): HA 4.751 4.751 4.364 0.387 RESID 24 (T): C 174.674 174.674 173.410 1.264 RESID 24 (T): CA 62.517 62.517 63.054 -0.537 RESID 24 (T): CB 69.332 69.332 69.123 0.209 RESID 24 (T): H 8.204 8.204 8.331 -0.127 RESID 25 (Y): N 130.525 130.525 127.739 2.786 RESID 25 (Y): HA 4.580 4.580 4.702 -0.122 RESID 25 (Y): C 176.958 176.958 176.064 0.894 RESID 25 (Y): CA 58.112 58.112 56.797 1.315 RESID 25 (Y): CB 40.957 40.957 39.542 1.415 RESID 25 (Y): H 9.528 9.528 9.198 0.330 RESID 26 (S): N 118.275 118.275 118.823 -0.548 RESID 26 (S): HA 3.688 3.688 3.315 0.373 RESID 26 (S): C 172.371 172.371 172.911 -0.540 RESID 26 (S): CA 61.334 61.334 61.455 -0.121 RESID 26 (S): CB 63.624 63.624 63.539 0.085 RESID 26 (S): H 9.300 9.300 8.796 0.504 RESID 27 (N): N 109.467 109.467 110.643 -1.176 RESID 27 (N): HA 5.456 5.456 5.543 -0.087 RESID 27 (N): CA 51.882 51.882 51.840 0.042 RESID 27 (N): CB 36.669 36.669 38.772 -2.103 RESID 27 (N): H 7.341 7.341 7.423 -0.082 RESID 28 (P): HA 4.225 4.225 4.095 0.130 RESID 28 (P): C 177.600 177.600 178.388 -0.788 RESID 28 (P): CA 65.794 65.794 65.968 -0.174 RESID 28 (P): CB 32.317 32.317 31.514 0.803 RESID 29 (C): N 120.684 120.684 116.008 4.676 RESID 29 (C): HA 4.371 4.371 4.117 0.254 RESID 29 (C): C 177.390 177.390 176.796 0.594 RESID 29 (C): CA 60.240 60.240 62.079 -1.839 RESID 29 (C): CB 36.524 36.524 26.333 10.191 RESID 29 (C): H 8.275 8.275 8.243 0.032 RESID 30 (N): N 122.591 122.591 119.293 3.298 RESID 30 (N): HA 4.515 4.515 4.484 0.031 RESID 30 (N): C 178.484 178.484 177.298 1.186 RESID 30 (N): CA 57.010 57.010 56.457 0.553 RESID 30 (N): CB 39.559 39.559 38.798 0.761 RESID 30 (N): H 8.653 8.653 8.370 0.283 RESID 31 (F): N 121.793 121.793 120.208 1.585 RESID 31 (F): HA 3.222 3.222 2.628 0.594 RESID 31 (F): C 175.893 175.893 176.918 -1.025 RESID 31 (F): CA 61.887 61.887 60.858 1.029 RESID 31 (F): CB 38.828 38.828 38.840 -0.012 RESID 31 (F): H 7.848 7.848 7.959 -0.111 RESID 32 (S): N 116.875 116.875 115.652 1.223 RESID 32 (S): HA 3.785 3.785 3.982 -0.197 RESID 32 (S): C 175.874 175.874 176.490 -0.616 RESID 32 (S): CA 61.991 61.991 61.560 0.431 RESID 32 (S): CB 62.697 62.697 62.987 -0.290 RESID 32 (S): H 8.661 8.661 8.684 -0.023 RESID 33 (A): N 122.924 122.924 123.473 -0.549 RESID 33 (A): HA 3.877 3.877 4.341 -0.464 RESID 33 (A): C 178.824 178.824 179.568 -0.744 RESID 33 (A): CA 55.115 55.115 55.264 -0.149 RESID 33 (A): CB 18.889 18.889 18.107 0.782 RESID 33 (A): H 7.977 7.977 8.407 -0.430 RESID 34 (Q): N 119.261 119.261 118.759 0.502 RESID 34 (Q): HA 3.595 3.595 4.007 -0.412 RESID 34 (Q): C 178.745 178.745 178.346 0.399 RESID 34 (Q): CA 58.880 58.880 58.561 0.319 RESID 34 (Q): CB 27.349 27.349 28.526 -1.177 RESID 34 (Q): H 7.177 7.177 7.989 -0.812 RESID 35 (Q): N 122.346 122.346 117.091 5.255 RESID 35 (Q): HA 4.008 4.008 4.066 -0.058 RESID 35 (Q): C 176.948 176.948 177.522 -0.574 RESID 35 (Q): CA 57.174 57.174 58.229 -1.055 RESID 35 (Q): CB 29.865 29.865 28.877 0.988 RESID 35 (Q): H 7.716 7.716 7.587 0.129 RESID 36 (E): N 114.288 114.288 116.789 -2.501 RESID 36 (E): HA 3.891 3.891 4.044 -0.153 RESID 36 (E): C 179.191 179.191 178.124 1.067 RESID 36 (E): CA 58.444 58.444 58.342 0.103 RESID 36 (E): CB 30.860 30.860 29.423 1.437 RESID 36 (E): H 8.239 8.239 8.169 0.070 RESID 37 (Q): N 112.767 112.767 117.387 -4.620 RESID 37 (Q): HA 4.382 4.382 4.304 0.078 RESID 37 (Q): C 177.125 177.125 176.693 0.432 RESID 37 (Q): CA 56.848 56.848 58.319 -1.471 RESID 37 (Q): CB 30.442 30.442 29.908 0.534 RESID 37 (Q): H 7.644 7.644 7.645 -0.001 RESID 38 (C): N 115.172 115.172 114.106 1.066 RESID 38 (C): HA 5.033 5.033 4.825 0.208 RESID 38 (C): C 174.561 174.561 173.833 0.728 RESID 38 (C): CA 54.813 54.813 58.610 -3.797 RESID 38 (C): CB 41.981 41.981 29.824 12.157 RESID 38 (C): H 7.704 7.704 7.944 -0.240 RESID 39 (D): N 118.112 118.112 120.860 -2.748 RESID 39 (D): HA 5.035 5.035 5.078 -0.043 RESID 39 (D): CA 51.652 51.652 51.519 0.133 RESID 39 (D): CB 41.995 41.995 42.520 -0.526 RESID 39 (D): H 7.824 7.824 8.077 -0.253 RESID 40 (P): HA 4.682 4.682 4.349 0.333 RESID 40 (P): C 177.751 177.751 176.684 1.067 RESID 40 (P): CA 63.531 63.531 63.666 -0.135 RESID 40 (P): CB 32.479 32.479 31.986 0.493 RESID 41 (N): N 114.538 114.538 115.306 -0.768 RESID 41 (N): HA 4.710 4.710 4.662 0.048 RESID 41 (N): C 175.877 175.877 175.846 0.031 RESID 41 (N): CA 53.533 53.533 53.393 0.140 RESID 41 (N): CB 39.317 39.317 39.245 0.072 RESID 41 (N): H 8.183 8.183 7.948 0.235 RESID 42 (I): N 117.609 117.609 117.959 -0.350 RESID 42 (I): HA 4.188 4.188 4.352 -0.164 RESID 42 (I): C 174.947 174.947 174.979 -0.032 RESID 42 (I): CA 62.863 62.863 60.131 2.732 RESID 42 (I): CB 39.653 39.653 38.950 0.703 RESID 42 (I): H 7.260 7.260 7.540 -0.280 RESID 43 (T): N 114.448 114.448 113.951 0.497 RESID 43 (T): HA 4.814 4.814 4.860 -0.046 RESID 43 (T): C 173.737 173.737 174.295 -0.558 RESID 43 (T): CA 60.118 60.118 59.421 0.697 RESID 43 (T): CB 72.559 72.559 71.712 0.847 RESID 43 (T): H 8.828 8.828 8.377 0.451 RESID 44 (I): N 121.256 121.256 121.323 -0.067 RESID 44 (I): HA 3.475 3.475 4.093 -0.618 RESID 44 (I): C 176.400 176.400 176.449 -0.049 RESID 44 (I): CA 62.849 62.849 62.330 0.519 RESID 44 (I): CB 37.712 37.712 37.500 0.212 RESID 44 (I): H 8.487 8.487 8.474 0.013 RESID 45 (A): N 140.640 140.640 132.193 8.447 RESID 45 (A): HA 4.210 4.210 4.280 -0.070 RESID 45 (A): C 178.725 178.725 177.328 1.397 RESID 45 (A): CA 54.537 54.537 53.757 0.780 RESID 45 (A): CB 19.216 19.216 20.089 -0.873 RESID 45 (A): H 9.195 9.195 9.072 0.123 RESID 46 (H): N 106.909 106.909 110.127 -3.218 RESID 46 (H): HA 4.608 4.608 4.768 -0.160 RESID 46 (H): C 173.062 173.062 173.312 -0.250 RESID 46 (H): CA 54.573 54.573 54.518 0.055 RESID 46 (H): CB 29.351 29.351 30.230 -0.879 RESID 46 (H): H 7.240 7.240 7.404 -0.164 RESID 47 (M): N 119.326 119.326 121.959 -2.633 RESID 47 (M): HA 4.655 4.655 4.167 0.488 RESID 47 (M): C 179.036 179.036 176.743 2.293 RESID 47 (M): CA 54.965 54.965 55.971 -1.006 RESID 47 (M): CB 31.458 31.458 32.534 -1.076 RESID 47 (M): H 9.092 9.092 8.599 0.493 RESID 48 (G): N 114.963 114.963 113.697 1.266 RESID 48 (G): C 170.539 170.539 173.019 -2.480 RESID 48 (G): CA 44.288 44.288 44.504 -0.216 RESID 48 (G): H 8.162 8.162 8.697 -0.535 RESID 49 (E): N 113.303 113.303 118.952 -5.649 RESID 49 (E): HA 3.971 3.971 4.040 -0.069 RESID 49 (E): C 178.243 178.243 175.869 2.374 RESID 49 (E): CA 56.770 56.770 56.516 0.254 RESID 49 (E): CB 30.475 30.475 30.110 0.365 RESID 49 (E): H 8.225 8.225 8.259 -0.034 N HA C CA CB H RESID 3 (D): -0.546 -0.357 ----- ----- ----- 0.390 RESID 4 (C): 1.898 -0.187 0.507 0.679 8.592 0.035 RESID 5 (V): 7.871 0.236 0.006 -0.240 1.060 0.324 RESID 6 (G): 1.127 ----- 1.180 0.910 ----- 0.411 RESID 7 (R): 2.854 0.030 0.805 0.322 0.029 0.461 RESID 8 (K): 3.176 0.026 -1.197 1.160 2.385 -0.299 RESID 9 (A): -0.972 0.154 -0.083 -0.168 -1.925 -0.062 RESID 10 (C): -0.872 0.335 2.602 -5.858 10.906 -0.427 RESID 11 (T): -4.685 -0.192 0.388 -0.500 0.931 -0.090 RESID 12 (R): -0.402 -0.099 -0.269 -1.055 -1.900 -0.091 RESID 13 (E): 4.043 -0.250 1.342 1.641 -1.267 -0.002 RESID 14 (W): 0.377 -0.087 0.256 0.427 -0.207 -0.017 RESID 15 (Y): 3.222 -0.326 ----- ----- -2.412 0.953 RESID 16 (P): ----- -0.932 1.215 0.877 0.320 ----- RESID 17 (V): -0.350 -0.530 -1.010 1.275 0.496 -0.144 RESID 18 (C): 3.106 -0.367 0.237 -2.406 8.862 -0.273 RESID 19 (G): 2.636 ----- 0.984 0.826 ----- 0.371 RESID 20 (S): 1.247 -0.106 -1.196 -0.241 -0.859 1.106 RESID 21 (D): 1.678 -0.118 0.265 -0.462 -1.228 0.954 RESID 22 (G): 1.729 ----- 0.232 0.682 ----- 0.045 RESID 23 (V): 5.388 -0.519 ----- 2.291 -0.980 0.318 RESID 24 (T): -0.353 0.387 1.264 -0.537 0.209 -0.127 RESID 25 (Y): 2.786 -0.122 0.894 1.315 1.415 0.330 RESID 26 (S): -0.548 0.373 -0.540 -0.121 0.085 0.504 RESID 27 (N): -1.176 -0.087 ----- 0.042 -2.103 -0.082 RESID 28 (P): ----- 0.130 -0.788 -0.174 0.803 ----- RESID 29 (C): 4.676 0.254 0.594 -1.839 10.191 0.032 RESID 30 (N): 3.298 0.031 1.186 0.553 0.761 0.283 RESID 31 (F): 1.585 0.594 -1.025 1.029 -0.012 -0.111 RESID 32 (S): 1.223 -0.197 -0.616 0.431 -0.290 -0.023 RESID 33 (A): -0.549 -0.464 -0.744 -0.149 0.782 -0.430 RESID 34 (Q): 0.502 -0.412 0.399 0.319 -1.177 -0.812 RESID 35 (Q): 5.255 -0.058 -0.574 -1.055 0.988 0.129 RESID 36 (E): -2.501 -0.153 1.067 0.103 1.437 0.070 RESID 37 (Q): -4.620 0.078 0.432 -1.471 0.534 -0.001 RESID 38 (C): 1.066 0.208 0.728 -3.797 12.157 -0.240 RESID 39 (D): -2.748 -0.043 ----- 0.133 -0.526 -0.253 RESID 40 (P): ----- 0.333 1.067 -0.135 0.493 ----- RESID 41 (N): -0.768 0.048 0.031 0.140 0.072 0.235 RESID 42 (I): -0.350 -0.164 -0.032 2.732 0.703 -0.280 RESID 43 (T): 0.497 -0.046 -0.558 0.697 0.847 0.451 RESID 44 (I): -0.067 -0.618 -0.049 0.519 0.212 0.013 RESID 45 (A): 8.447 -0.070 1.397 0.780 -0.873 0.123 RESID 46 (H): -3.218 -0.160 -0.250 0.055 -0.879 -0.164 RESID 47 (M): -2.633 0.488 2.293 -1.006 -1.076 0.493 RESID 48 (G): 1.266 ----- -2.480 -0.216 ----- -0.535 RESID 49 (E): -5.649 -0.069 2.374 0.254 0.365 -0.034 DATA CS_STAT_INFO N RMS: 3.094 ppm Count: 45 Average Difference: -0.905 +/- 2.992 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 51 Average Difference: 0.046 +/- 0.358 ppm DATA CS_STAT_INFO C RMS: 1.064 ppm Count: 42 Average Difference: -0.294 +/- 1.035 ppm DATA CS_STAT_INFO CA RMS: 1.438 ppm Count: 46 Average Difference: 0.070 +/- 1.452 ppm DATA CS_STAT_INFO CB RMS: 3.637 ppm Count: 43 Average Difference: -1.148 +/- 3.492 ppm DATA CS_STAT_INFO HN RMS: 0.387 ppm Count: 45 Average Difference: -0.084 +/- 0.382 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.587 120.587 118.123 2.464 RESID 2 (E): HA 4.778 4.778 3.899 0.879 RESID 2 (E): CA 56.919 56.919 58.853 -1.934 RESID 2 (E): CB 30.334 30.334 28.686 1.647 RESID 2 (E): H 8.777 8.777 8.616 0.161 RESID 3 (D): N 121.555 121.555 121.861 -0.306 RESID 3 (D): HA 4.543 4.543 4.845 -0.302 RESID 3 (D): H 8.491 8.491 8.198 0.293 RESID 4 (C): N 122.792 122.792 121.864 0.928 RESID 4 (C): HA 4.587 4.587 4.781 -0.194 RESID 4 (C): C 173.506 173.506 172.913 0.593 RESID 4 (C): CA 57.905 57.905 56.815 1.091 RESID 4 (C): CB 38.220 38.220 28.722 9.498 RESID 4 (C): H 8.347 8.347 8.438 -0.091 RESID 5 (V): N 130.233 130.233 125.054 5.179 RESID 5 (V): HA 4.591 4.591 4.367 0.224 RESID 5 (V): C 175.872 175.872 175.965 -0.093 RESID 5 (V): CA 61.756 61.756 61.370 0.386 RESID 5 (V): CB 34.641 34.641 34.045 0.596 RESID 5 (V): H 8.597 8.597 8.300 0.297 RESID 6 (G): N 115.595 115.595 115.422 0.173 RESID 6 (G): C 173.454 173.454 172.851 0.603 RESID 6 (G): CA 45.527 45.527 44.746 0.781 RESID 6 (G): H 8.836 8.836 8.382 0.454 RESID 7 (R): N 124.372 124.372 122.537 1.835 RESID 7 (R): HA 4.637 4.637 4.876 -0.239 RESID 7 (R): C 175.190 175.190 175.223 -0.033 RESID 7 (R): CA 55.528 55.528 55.091 0.437 RESID 7 (R): CB 32.434 32.434 32.718 -0.284 RESID 7 (R): H 8.760 8.760 8.370 0.390 RESID 8 (K): N 126.364 126.364 123.914 2.450 RESID 8 (K): HA 4.435 4.435 4.504 -0.069 RESID 8 (K): C 174.455 174.455 175.772 -1.317 RESID 8 (K): CA 55.630 55.630 54.231 1.399 RESID 8 (K): CB 36.088 36.088 33.336 2.752 RESID 8 (K): H 8.497 8.497 8.817 -0.320 RESID 9 (A): N 126.059 126.059 126.445 -0.386 RESID 9 (A): HA 4.462 4.462 4.352 0.110 RESID 9 (A): C 176.690 176.690 176.686 0.004 RESID 9 (A): CA 52.255 52.255 52.324 -0.069 RESID 9 (A): CB 17.072 17.072 18.855 -1.783 RESID 9 (A): H 8.339 8.339 8.362 -0.023 RESID 10 (C): N 123.013 123.013 123.274 -0.261 RESID 10 (C): HA 5.070 5.070 4.825 0.245 RESID 10 (C): C 175.913 175.913 173.281 2.632 RESID 10 (C): CA 52.909 52.909 58.860 -5.951 RESID 10 (C): CB 41.080 41.080 30.074 11.006 RESID 10 (C): H 8.103 8.103 8.537 -0.434 RESID 11 (T): N 113.789 113.789 118.693 -4.904 RESID 11 (T): HA 4.510 4.510 4.606 -0.096 RESID 11 (T): C 174.887 174.887 174.263 0.624 RESID 11 (T): CA 61.918 61.918 62.689 -0.771 RESID 11 (T): CB 69.543 69.543 68.617 0.926 RESID 11 (T): H 8.272 8.272 8.366 -0.094 RESID 12 (R): N 120.274 120.274 120.627 -0.353 RESID 12 (R): HA 4.451 4.451 4.462 -0.011 RESID 12 (R): C 176.188 176.188 175.446 0.742 RESID 12 (R): CA 55.853 55.853 56.277 -0.424 RESID 12 (R): CB 29.473 29.473 31.227 -1.754 RESID 12 (R): H 8.585 8.585 8.579 0.006 RESID 13 (E): N 122.312 122.312 118.938 3.374 RESID 13 (E): HA 4.206 4.206 4.407 -0.201 RESID 13 (E): C 175.542 175.542 173.634 1.908 RESID 13 (E): CA 57.303 57.303 55.655 1.648 RESID 13 (E): CB 30.201 30.201 32.204 -2.003 RESID 13 (E): H 8.069 8.069 7.687 0.382 RESID 14 (W): N 126.929 126.929 126.276 0.653 RESID 14 (W): HA 5.125 5.125 4.995 0.130 RESID 14 (W): C 174.853 174.853 174.162 0.691 RESID 14 (W): CA 56.388 56.388 56.044 0.344 RESID 14 (W): CB 29.804 29.804 30.009 -0.205 RESID 14 (W): H 8.823 8.823 8.694 0.129 RESID 15 (Y): N 129.982 129.982 125.357 4.625 RESID 15 (Y): HA 4.522 4.522 4.797 -0.275 RESID 15 (Y): CB 38.301 38.301 39.765 -1.464 RESID 15 (Y): H 8.949 8.949 7.976 0.973 RESID 16 (P): HA 4.094 4.094 4.904 -0.810 RESID 16 (P): C 177.191 177.191 175.885 1.306 RESID 16 (P): CA 62.523 62.523 61.964 0.559 RESID 16 (P): CB 32.836 32.836 32.492 0.344 RESID 17 (V): N 114.809 114.809 116.551 -1.742 RESID 17 (V): HA 4.184 4.184 4.719 -0.535 RESID 17 (V): C 172.678 172.678 173.638 -0.960 RESID 17 (V): CA 60.249 60.249 58.977 1.272 RESID 17 (V): CB 36.086 36.086 34.856 1.230 RESID 17 (V): H 8.355 8.355 8.873 -0.518 RESID 18 (C): N 123.493 123.493 119.833 3.660 RESID 18 (C): HA 5.217 5.217 5.386 -0.169 RESID 18 (C): C 175.720 175.720 175.071 0.649 RESID 18 (C): CA 53.874 53.874 56.156 -2.282 RESID 18 (C): CB 38.042 38.042 29.312 8.730 RESID 18 (C): H 8.245 8.245 8.601 -0.356 RESID 19 (G): N 116.182 116.182 114.002 2.180 RESID 19 (G): C 176.356 176.356 175.049 1.307 RESID 19 (G): CA 45.350 45.350 44.697 0.653 RESID 19 (G): H 9.676 9.676 9.481 0.195 RESID 20 (S): N 119.167 119.167 119.104 0.063 RESID 20 (S): HA 4.147 4.147 4.243 -0.096 RESID 20 (S): C 173.922 173.922 175.310 -1.388 RESID 20 (S): CA 61.110 61.110 61.066 0.044 RESID 20 (S): CB 62.104 62.104 63.246 -1.142 RESID 20 (S): H 9.783 9.783 8.874 0.909 RESID 21 (D): N 120.973 120.973 120.051 0.922 RESID 21 (D): HA 4.512 4.512 4.624 -0.112 RESID 21 (D): C 177.137 177.137 176.943 0.194 RESID 21 (D): CA 53.514 53.514 53.936 -0.422 RESID 21 (D): CB 39.784 39.784 40.769 -0.985 RESID 21 (D): H 8.823 8.823 7.977 0.846 RESID 22 (G): N 109.625 109.625 107.172 2.453 RESID 22 (G): C 173.782 173.782 173.657 0.125 RESID 22 (G): CA 45.916 45.916 45.014 0.902 RESID 22 (G): H 8.448 8.448 8.358 0.090 RESID 23 (V): N 124.643 124.643 119.435 5.208 RESID 23 (V): HA 3.850 3.850 4.381 -0.531 RESID 23 (V): CA 61.747 61.747 59.572 2.175 RESID 23 (V): CB 33.045 33.045 34.693 -1.648 RESID 23 (V): H 7.755 7.755 7.492 0.263 RESID 24 (T): N 124.128 124.128 125.540 -1.412 RESID 24 (T): HA 4.751 4.751 4.392 0.359 RESID 24 (T): C 174.674 174.674 173.605 1.069 RESID 24 (T): CA 62.517 62.517 63.396 -0.879 RESID 24 (T): CB 69.332 69.332 68.713 0.619 RESID 24 (T): H 8.204 8.204 8.260 -0.056 RESID 25 (Y): N 130.525 130.525 128.502 2.023 RESID 25 (Y): HA 4.580 4.580 4.759 -0.179 RESID 25 (Y): C 176.958 176.958 176.467 0.491 RESID 25 (Y): CA 58.112 58.112 57.228 0.884 RESID 25 (Y): CB 40.957 40.957 40.163 0.794 RESID 25 (Y): H 9.528 9.528 9.087 0.441 RESID 26 (S): N 118.275 118.275 118.434 -0.159 RESID 26 (S): HA 3.688 3.688 3.725 -0.037 RESID 26 (S): C 172.371 172.371 172.541 -0.170 RESID 26 (S): CA 61.334 61.334 60.375 0.959 RESID 26 (S): CB 63.624 63.624 63.424 0.200 RESID 26 (S): H 9.300 9.300 9.515 -0.215 RESID 27 (N): N 109.467 109.467 109.776 -0.309 RESID 27 (N): HA 5.456 5.456 5.457 -0.001 RESID 27 (N): CA 51.882 51.882 51.810 0.072 RESID 27 (N): CB 36.669 36.669 37.681 -1.012 RESID 27 (N): H 7.341 7.341 7.268 0.073 RESID 28 (P): HA 4.225 4.225 4.169 0.056 RESID 28 (P): C 177.600 177.600 178.435 -0.835 RESID 28 (P): CA 65.794 65.794 66.002 -0.208 RESID 28 (P): CB 32.317 32.317 31.586 0.731 RESID 29 (C): N 120.684 120.684 116.607 4.077 RESID 29 (C): HA 4.371 4.371 4.178 0.193 RESID 29 (C): C 177.390 177.390 177.045 0.345 RESID 29 (C): CA 60.240 60.240 61.732 -1.492 RESID 29 (C): CB 36.524 36.524 25.978 10.546 RESID 29 (C): H 8.275 8.275 8.469 -0.194 RESID 30 (N): N 122.591 122.591 119.280 3.311 RESID 30 (N): HA 4.515 4.515 4.434 0.081 RESID 30 (N): C 178.484 178.484 177.271 1.213 RESID 30 (N): CA 57.010 57.010 56.502 0.508 RESID 30 (N): CB 39.559 39.559 38.776 0.783 RESID 30 (N): H 8.653 8.653 8.968 -0.315 RESID 31 (F): N 121.793 121.793 121.232 0.561 RESID 31 (F): HA 3.222 3.222 3.069 0.153 RESID 31 (F): C 175.893 175.893 177.087 -1.194 RESID 31 (F): CA 61.887 61.887 61.000 0.887 RESID 31 (F): CB 38.828 38.828 39.092 -0.264 RESID 31 (F): H 7.848 7.848 8.498 -0.650 RESID 32 (S): N 116.875 116.875 116.152 0.723 RESID 32 (S): HA 3.785 3.785 3.969 -0.184 RESID 32 (S): C 175.874 175.874 176.468 -0.594 RESID 32 (S): CA 61.991 61.991 62.135 -0.144 RESID 32 (S): CB 62.697 62.697 62.874 -0.178 RESID 32 (S): H 8.661 8.661 8.749 -0.088 RESID 33 (A): N 122.924 122.924 124.403 -1.479 RESID 33 (A): HA 3.877 3.877 4.161 -0.284 RESID 33 (A): C 178.824 178.824 179.480 -0.656 RESID 33 (A): CA 55.115 55.115 54.953 0.162 RESID 33 (A): CB 18.889 18.889 18.048 0.841 RESID 33 (A): H 7.977 7.977 7.979 -0.002 RESID 34 (Q): N 119.261 119.261 118.866 0.395 RESID 34 (Q): HA 3.595 3.595 3.956 -0.361 RESID 34 (Q): C 178.745 178.745 178.513 0.232 RESID 34 (Q): CA 58.880 58.880 58.803 0.077 RESID 34 (Q): CB 27.349 27.349 28.634 -1.285 RESID 34 (Q): H 7.177 7.177 8.108 -0.931 RESID 35 (Q): N 122.346 122.346 118.246 4.100 RESID 35 (Q): HA 4.008 4.008 4.041 -0.033 RESID 35 (Q): C 176.948 176.948 178.381 -1.433 RESID 35 (Q): CA 57.174 57.174 58.018 -0.844 RESID 35 (Q): CB 29.865 29.865 28.289 1.576 RESID 35 (Q): H 7.716 7.716 7.608 0.108 RESID 36 (E): N 114.288 114.288 118.228 -3.940 RESID 36 (E): HA 3.891 3.891 4.028 -0.137 RESID 36 (E): C 179.191 179.191 178.224 0.967 RESID 36 (E): CA 58.444 58.444 58.375 0.069 RESID 36 (E): CB 30.860 30.860 29.254 1.606 RESID 36 (E): H 8.239 8.239 8.317 -0.078 RESID 37 (Q): N 112.767 112.767 117.358 -4.591 RESID 37 (Q): HA 4.382 4.382 4.271 0.111 RESID 37 (Q): C 177.125 177.125 175.827 1.298 RESID 37 (Q): CA 56.848 56.848 57.847 -0.999 RESID 37 (Q): CB 30.442 30.442 30.049 0.393 RESID 37 (Q): H 7.644 7.644 7.878 -0.234 RESID 38 (C): N 115.172 115.172 114.433 0.739 RESID 38 (C): HA 5.033 5.033 5.074 -0.041 RESID 38 (C): C 174.561 174.561 174.243 0.318 RESID 38 (C): CA 54.813 54.813 58.233 -3.420 RESID 38 (C): CB 41.981 41.981 29.937 12.044 RESID 38 (C): H 7.704 7.704 7.843 -0.139 RESID 39 (D): N 118.112 118.112 121.540 -3.428 RESID 39 (D): HA 5.035 5.035 5.047 -0.012 RESID 39 (D): CA 51.652 51.652 51.025 0.627 RESID 39 (D): CB 41.995 41.995 42.564 -0.569 RESID 39 (D): H 7.824 7.824 7.740 0.084 RESID 40 (P): HA 4.682 4.682 4.488 0.194 RESID 40 (P): C 177.751 177.751 176.831 0.920 RESID 40 (P): CA 63.531 63.531 63.808 -0.277 RESID 40 (P): CB 32.479 32.479 32.218 0.261 RESID 41 (N): N 114.538 114.538 115.769 -1.231 RESID 41 (N): HA 4.710 4.710 4.687 0.023 RESID 41 (N): C 175.877 175.877 175.805 0.072 RESID 41 (N): CA 53.533 53.533 53.979 -0.446 RESID 41 (N): CB 39.317 39.317 39.616 -0.299 RESID 41 (N): H 8.183 8.183 8.102 0.081 RESID 42 (I): N 117.609 117.609 117.761 -0.152 RESID 42 (I): HA 4.188 4.188 4.362 -0.174 RESID 42 (I): C 174.947 174.947 175.099 -0.152 RESID 42 (I): CA 62.863 62.863 60.702 2.161 RESID 42 (I): CB 39.653 39.653 39.448 0.205 RESID 42 (I): H 7.260 7.260 7.307 -0.047 RESID 43 (T): N 114.448 114.448 115.388 -0.940 RESID 43 (T): HA 4.814 4.814 5.012 -0.198 RESID 43 (T): C 173.737 173.737 174.064 -0.327 RESID 43 (T): CA 60.118 60.118 59.702 0.416 RESID 43 (T): CB 72.559 72.559 71.558 1.000 RESID 43 (T): H 8.828 8.828 8.964 -0.136 RESID 44 (I): N 121.256 121.256 121.101 0.155 RESID 44 (I): HA 3.475 3.475 4.041 -0.566 RESID 44 (I): C 176.400 176.400 176.386 0.014 RESID 44 (I): CA 62.849 62.849 61.824 1.025 RESID 44 (I): CB 37.712 37.712 37.136 0.576 RESID 44 (I): H 8.487 8.487 8.360 0.127 RESID 45 (A): N 140.640 140.640 132.606 8.034 RESID 45 (A): HA 4.210 4.210 4.317 -0.107 RESID 45 (A): C 178.725 178.725 177.272 1.453 RESID 45 (A): CA 54.537 54.537 53.451 1.086 RESID 45 (A): CB 19.216 19.216 20.263 -1.047 RESID 45 (A): H 9.195 9.195 8.998 0.197 RESID 46 (H): N 106.909 106.909 110.265 -3.356 RESID 46 (H): HA 4.608 4.608 4.731 -0.123 RESID 46 (H): C 173.062 173.062 173.088 -0.026 RESID 46 (H): CA 54.573 54.573 54.980 -0.407 RESID 46 (H): CB 29.351 29.351 30.323 -0.972 RESID 46 (H): H 7.240 7.240 7.408 -0.168 RESID 47 (M): N 119.326 119.326 121.873 -2.547 RESID 47 (M): HA 4.655 4.655 4.246 0.409 RESID 47 (M): C 179.036 179.036 176.726 2.310 RESID 47 (M): CA 54.965 54.965 56.822 -1.857 RESID 47 (M): CB 31.458 31.458 32.787 -1.329 RESID 47 (M): H 9.092 9.092 8.733 0.359 RESID 48 (G): N 114.963 114.963 111.454 3.509 RESID 48 (G): C 170.539 170.539 172.594 -2.055 RESID 48 (G): CA 44.288 44.288 44.200 0.088 RESID 48 (G): H 8.162 8.162 8.541 -0.379 RESID 49 (E): N 113.303 113.303 119.332 -6.029 RESID 49 (E): HA 3.971 3.971 4.092 -0.121 RESID 49 (E): C 178.243 178.243 175.524 2.719 RESID 49 (E): CA 56.770 56.770 55.501 1.269 RESID 49 (E): CB 30.475 30.475 30.154 0.321 RESID 49 (E): H 8.225 8.225 8.362 -0.137 N HA C CA CB H RESID 3 (D): -0.306 -0.302 ----- ----- ----- 0.293 RESID 4 (C): 0.928 -0.194 0.593 1.091 9.498 -0.091 RESID 5 (V): 5.179 0.224 -0.093 0.386 0.596 0.297 RESID 6 (G): 0.173 ----- 0.603 0.781 ----- 0.454 RESID 7 (R): 1.835 -0.239 -0.033 0.437 -0.284 0.390 RESID 8 (K): 2.450 -0.069 -1.317 1.399 2.752 -0.320 RESID 9 (A): -0.386 0.110 0.004 -0.069 -1.783 -0.023 RESID 10 (C): -0.261 0.245 2.632 -5.951 11.006 -0.434 RESID 11 (T): -4.904 -0.096 0.624 -0.771 0.926 -0.094 RESID 12 (R): -0.353 -0.011 0.742 -0.424 -1.754 0.006 RESID 13 (E): 3.374 -0.201 1.908 1.648 -2.003 0.382 RESID 14 (W): 0.653 0.130 0.691 0.344 -0.205 0.129 RESID 15 (Y): 4.625 -0.275 ----- ----- -1.464 0.973 RESID 16 (P): ----- -0.810 1.306 0.559 0.344 ----- RESID 17 (V): -1.742 -0.535 -0.960 1.272 1.230 -0.518 RESID 18 (C): 3.660 -0.169 0.649 -2.282 8.730 -0.356 RESID 19 (G): 2.180 ----- 1.307 0.653 ----- 0.195 RESID 20 (S): 0.063 -0.096 -1.388 0.044 -1.142 0.909 RESID 21 (D): 0.922 -0.112 0.194 -0.422 -0.985 0.846 RESID 22 (G): 2.453 ----- 0.125 0.902 ----- 0.090 RESID 23 (V): 5.208 -0.531 ----- 2.175 -1.648 0.263 RESID 24 (T): -1.412 0.359 1.069 -0.879 0.619 -0.056 RESID 25 (Y): 2.023 -0.179 0.491 0.884 0.794 0.441 RESID 26 (S): -0.159 -0.037 -0.170 0.959 0.200 -0.215 RESID 27 (N): -0.309 -0.001 ----- 0.072 -1.012 0.073 RESID 28 (P): ----- 0.056 -0.835 -0.208 0.731 ----- RESID 29 (C): 4.077 0.193 0.345 -1.492 10.546 -0.194 RESID 30 (N): 3.311 0.081 1.213 0.508 0.783 -0.315 RESID 31 (F): 0.561 0.153 -1.194 0.887 -0.264 -0.650 RESID 32 (S): 0.723 -0.184 -0.594 -0.144 -0.178 -0.088 RESID 33 (A): -1.479 -0.284 -0.656 0.162 0.841 -0.002 RESID 34 (Q): 0.395 -0.361 0.232 0.077 -1.285 -0.931 RESID 35 (Q): 4.100 -0.033 -1.433 -0.844 1.576 0.108 RESID 36 (E): -3.940 -0.137 0.967 0.069 1.606 -0.078 RESID 37 (Q): -4.591 0.111 1.298 -0.999 0.393 -0.234 RESID 38 (C): 0.739 -0.041 0.318 -3.420 12.044 -0.139 RESID 39 (D): -3.428 -0.012 ----- 0.627 -0.569 0.084 RESID 40 (P): ----- 0.194 0.920 -0.277 0.261 ----- RESID 41 (N): -1.231 0.023 0.072 -0.446 -0.299 0.081 RESID 42 (I): -0.152 -0.174 -0.152 2.161 0.205 -0.047 RESID 43 (T): -0.940 -0.198 -0.327 0.416 1.000 -0.136 RESID 44 (I): 0.155 -0.566 0.014 1.025 0.576 0.127 RESID 45 (A): 8.034 -0.107 1.453 1.086 -1.047 0.197 RESID 46 (H): -3.356 -0.123 -0.026 -0.407 -0.972 -0.168 RESID 47 (M): -2.547 0.409 2.310 -1.857 -1.329 0.359 RESID 48 (G): 3.509 ----- -2.055 0.088 ----- -0.379 RESID 49 (E): -6.029 -0.121 2.719 1.269 0.321 -0.137 DATA CS_STAT_INFO N RMS: 2.952 ppm Count: 45 Average Difference: -0.584 +/- 2.926 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 51 Average Difference: 0.055 +/- 0.315 ppm DATA CS_STAT_INFO C RMS: 1.112 ppm Count: 42 Average Difference: -0.323 +/- 1.077 ppm DATA CS_STAT_INFO CA RMS: 1.417 ppm Count: 46 Average Difference: 0.018 +/- 1.433 ppm DATA CS_STAT_INFO CB RMS: 3.708 ppm Count: 43 Average Difference: -1.186 +/- 3.555 ppm DATA CS_STAT_INFO HN RMS: 0.372 ppm Count: 45 Average Difference: -0.028 +/- 0.375 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.587 120.587 120.716 -0.129 RESID 2 (E): HA 4.778 4.778 4.466 0.312 RESID 2 (E): CA 56.919 56.919 57.584 -0.665 RESID 2 (E): CB 30.334 30.334 31.360 -1.026 RESID 2 (E): H 8.777 8.777 8.665 0.112 RESID 3 (D): N 121.555 121.555 118.193 3.362 RESID 3 (D): HA 4.543 4.543 4.835 -0.292 RESID 3 (D): H 8.491 8.491 8.216 0.275 RESID 4 (C): N 122.792 122.792 122.140 0.652 RESID 4 (C): HA 4.587 4.587 4.736 -0.149 RESID 4 (C): C 173.506 173.506 173.371 0.135 RESID 4 (C): CA 57.905 57.905 57.618 0.287 RESID 4 (C): CB 38.220 38.220 29.545 8.675 RESID 4 (C): H 8.347 8.347 8.361 -0.014 RESID 5 (V): N 130.233 130.233 125.643 4.590 RESID 5 (V): HA 4.591 4.591 4.321 0.270 RESID 5 (V): C 175.872 175.872 175.731 0.141 RESID 5 (V): CA 61.756 61.756 61.913 -0.157 RESID 5 (V): CB 34.641 34.641 33.036 1.605 RESID 5 (V): H 8.597 8.597 8.332 0.265 RESID 6 (G): N 115.595 115.595 115.810 -0.215 RESID 6 (G): C 173.454 173.454 172.735 0.719 RESID 6 (G): CA 45.527 45.527 44.830 0.697 RESID 6 (G): H 8.836 8.836 8.353 0.483 RESID 7 (R): N 124.372 124.372 121.621 2.751 RESID 7 (R): HA 4.637 4.637 4.719 -0.082 RESID 7 (R): C 175.190 175.190 174.630 0.560 RESID 7 (R): CA 55.528 55.528 55.162 0.366 RESID 7 (R): CB 32.434 32.434 32.503 -0.069 RESID 7 (R): H 8.760 8.760 8.359 0.401 RESID 8 (K): N 126.364 126.364 123.479 2.885 RESID 8 (K): HA 4.435 4.435 4.435 -0.000 RESID 8 (K): C 174.455 174.455 175.601 -1.146 RESID 8 (K): CA 55.630 55.630 54.665 0.965 RESID 8 (K): CB 36.088 36.088 33.615 2.473 RESID 8 (K): H 8.497 8.497 8.841 -0.344 RESID 9 (A): N 126.059 126.059 127.492 -1.433 RESID 9 (A): HA 4.462 4.462 4.300 0.162 RESID 9 (A): C 176.690 176.690 176.745 -0.055 RESID 9 (A): CA 52.255 52.255 52.383 -0.128 RESID 9 (A): CB 17.072 17.072 18.820 -1.748 RESID 9 (A): H 8.339 8.339 8.439 -0.100 RESID 10 (C): N 123.013 123.013 123.309 -0.296 RESID 10 (C): HA 5.070 5.070 4.731 0.339 RESID 10 (C): C 175.913 175.913 173.568 2.345 RESID 10 (C): CA 52.909 52.909 58.765 -5.856 RESID 10 (C): CB 41.080 41.080 29.978 11.102 RESID 10 (C): H 8.103 8.103 8.544 -0.441 RESID 11 (T): N 113.789 113.789 119.517 -5.728 RESID 11 (T): HA 4.510 4.510 4.626 -0.116 RESID 11 (T): C 174.887 174.887 174.073 0.814 RESID 11 (T): CA 61.918 61.918 62.323 -0.405 RESID 11 (T): CB 69.543 69.543 68.660 0.883 RESID 11 (T): H 8.272 8.272 8.418 -0.146 RESID 12 (R): N 120.274 120.274 120.950 -0.676 RESID 12 (R): HA 4.451 4.451 4.570 -0.119 RESID 12 (R): C 176.188 176.188 175.808 0.380 RESID 12 (R): CA 55.853 55.853 56.630 -0.777 RESID 12 (R): CB 29.473 29.473 31.571 -2.098 RESID 12 (R): H 8.585 8.585 8.630 -0.045 RESID 13 (E): N 122.312 122.312 118.387 3.925 RESID 13 (E): HA 4.206 4.206 4.327 -0.121 RESID 13 (E): C 175.542 175.542 174.494 1.048 RESID 13 (E): CA 57.303 57.303 55.759 1.544 RESID 13 (E): CB 30.201 30.201 31.081 -0.880 RESID 13 (E): H 8.069 8.069 7.979 0.090 RESID 14 (W): N 126.929 126.929 127.737 -0.808 RESID 14 (W): HA 5.125 5.125 4.862 0.263 RESID 14 (W): C 174.853 174.853 174.380 0.473 RESID 14 (W): CA 56.388 56.388 55.785 0.603 RESID 14 (W): CB 29.804 29.804 29.996 -0.192 RESID 14 (W): H 8.823 8.823 8.559 0.264 RESID 15 (Y): N 129.982 129.982 125.004 4.978 RESID 15 (Y): HA 4.522 4.522 4.784 -0.262 RESID 15 (Y): CB 38.301 38.301 39.298 -0.997 RESID 15 (Y): H 8.949 8.949 7.828 1.121 RESID 16 (P): HA 4.094 4.094 4.833 -0.739 RESID 16 (P): C 177.191 177.191 175.959 1.232 RESID 16 (P): CA 62.523 62.523 61.925 0.598 RESID 16 (P): CB 32.836 32.836 32.363 0.473 RESID 17 (V): N 114.809 114.809 115.217 -0.408 RESID 17 (V): HA 4.184 4.184 4.955 -0.771 RESID 17 (V): C 172.678 172.678 173.723 -1.045 RESID 17 (V): CA 60.249 60.249 58.560 1.689 RESID 17 (V): CB 36.086 36.086 35.665 0.421 RESID 17 (V): H 8.355 8.355 8.802 -0.447 RESID 18 (C): N 123.493 123.493 119.564 3.929 RESID 18 (C): HA 5.217 5.217 5.397 -0.180 RESID 18 (C): C 175.720 175.720 175.168 0.552 RESID 18 (C): CA 53.874 53.874 56.324 -2.450 RESID 18 (C): CB 38.042 38.042 29.424 8.618 RESID 18 (C): H 8.245 8.245 8.297 -0.052 RESID 19 (G): N 116.182 116.182 113.441 2.741 RESID 19 (G): C 176.356 176.356 174.880 1.476 RESID 19 (G): CA 45.350 45.350 44.728 0.622 RESID 19 (G): H 9.676 9.676 9.286 0.390 RESID 20 (S): N 119.167 119.167 118.302 0.865 RESID 20 (S): HA 4.147 4.147 4.253 -0.106 RESID 20 (S): C 173.922 173.922 175.270 -1.348 RESID 20 (S): CA 61.110 61.110 60.693 0.417 RESID 20 (S): CB 62.104 62.104 63.172 -1.068 RESID 20 (S): H 9.783 9.783 8.807 0.976 RESID 21 (D): N 120.973 120.973 118.900 2.073 RESID 21 (D): HA 4.512 4.512 4.606 -0.094 RESID 21 (D): C 177.137 177.137 176.461 0.676 RESID 21 (D): CA 53.514 53.514 54.076 -0.562 RESID 21 (D): CB 39.784 39.784 41.053 -1.269 RESID 21 (D): H 8.823 8.823 8.003 0.820 RESID 22 (G): N 109.625 109.625 107.145 2.480 RESID 22 (G): C 173.782 173.782 173.671 0.111 RESID 22 (G): CA 45.916 45.916 45.054 0.862 RESID 22 (G): H 8.448 8.448 8.323 0.125 RESID 23 (V): N 124.643 124.643 119.571 5.072 RESID 23 (V): HA 3.850 3.850 4.364 -0.514 RESID 23 (V): CA 61.747 61.747 59.679 2.068 RESID 23 (V): CB 33.045 33.045 34.594 -1.549 RESID 23 (V): H 7.755 7.755 7.464 0.291 RESID 24 (T): N 124.128 124.128 125.558 -1.430 RESID 24 (T): HA 4.751 4.751 4.517 0.234 RESID 24 (T): C 174.674 174.674 173.624 1.050 RESID 24 (T): CA 62.517 62.517 63.191 -0.674 RESID 24 (T): CB 69.332 69.332 68.894 0.438 RESID 24 (T): H 8.204 8.204 8.231 -0.027 RESID 25 (Y): N 130.525 130.525 127.255 3.270 RESID 25 (Y): HA 4.580 4.580 4.613 -0.033 RESID 25 (Y): C 176.958 176.958 176.247 0.711 RESID 25 (Y): CA 58.112 58.112 56.427 1.685 RESID 25 (Y): CB 40.957 40.957 40.421 0.536 RESID 25 (Y): H 9.528 9.528 9.050 0.478 RESID 26 (S): N 118.275 118.275 118.541 -0.266 RESID 26 (S): HA 3.688 3.688 3.624 0.064 RESID 26 (S): C 172.371 172.371 172.749 -0.378 RESID 26 (S): CA 61.334 61.334 61.458 -0.124 RESID 26 (S): CB 63.624 63.624 63.649 -0.025 RESID 26 (S): H 9.300 9.300 9.187 0.113 RESID 27 (N): N 109.467 109.467 111.337 -1.870 RESID 27 (N): HA 5.456 5.456 5.629 -0.173 RESID 27 (N): CA 51.882 51.882 51.767 0.115 RESID 27 (N): CB 36.669 36.669 38.606 -1.937 RESID 27 (N): H 7.341 7.341 7.451 -0.110 RESID 28 (P): HA 4.225 4.225 4.231 -0.006 RESID 28 (P): C 177.600 177.600 178.358 -0.758 RESID 28 (P): CA 65.794 65.794 66.017 -0.223 RESID 28 (P): CB 32.317 32.317 31.482 0.835 RESID 29 (C): N 120.684 120.684 116.977 3.707 RESID 29 (C): HA 4.371 4.371 4.109 0.262 RESID 29 (C): C 177.390 177.390 176.639 0.751 RESID 29 (C): CA 60.240 60.240 62.080 -1.840 RESID 29 (C): CB 36.524 36.524 26.439 10.085 RESID 29 (C): H 8.275 8.275 8.414 -0.139 RESID 30 (N): N 122.591 122.591 119.252 3.339 RESID 30 (N): HA 4.515 4.515 4.499 0.016 RESID 30 (N): C 178.484 178.484 177.193 1.291 RESID 30 (N): CA 57.010 57.010 56.349 0.661 RESID 30 (N): CB 39.559 39.559 38.757 0.802 RESID 30 (N): H 8.653 8.653 8.957 -0.304 RESID 31 (F): N 121.793 121.793 120.252 1.541 RESID 31 (F): HA 3.222 3.222 2.928 0.294 RESID 31 (F): C 175.893 175.893 176.937 -1.044 RESID 31 (F): CA 61.887 61.887 60.805 1.082 RESID 31 (F): CB 38.828 38.828 39.053 -0.225 RESID 31 (F): H 7.848 7.848 8.009 -0.161 RESID 32 (S): N 116.875 116.875 115.813 1.062 RESID 32 (S): HA 3.785 3.785 3.958 -0.173 RESID 32 (S): C 175.874 175.874 176.428 -0.554 RESID 32 (S): CA 61.991 61.991 62.081 -0.090 RESID 32 (S): CB 62.697 62.697 63.154 -0.458 RESID 32 (S): H 8.661 8.661 8.787 -0.126 RESID 33 (A): N 122.924 122.924 123.391 -0.467 RESID 33 (A): HA 3.877 3.877 4.350 -0.473 RESID 33 (A): C 178.824 178.824 179.361 -0.537 RESID 33 (A): CA 55.115 55.115 54.862 0.253 RESID 33 (A): CB 18.889 18.889 18.075 0.814 RESID 33 (A): H 7.977 7.977 8.148 -0.171 RESID 34 (Q): N 119.261 119.261 118.932 0.329 RESID 34 (Q): HA 3.595 3.595 3.972 -0.377 RESID 34 (Q): C 178.745 178.745 178.594 0.151 RESID 34 (Q): CA 58.880 58.880 58.534 0.346 RESID 34 (Q): CB 27.349 27.349 28.332 -0.983 RESID 34 (Q): H 7.177 7.177 7.847 -0.670 RESID 35 (Q): N 122.346 122.346 118.066 4.280 RESID 35 (Q): HA 4.008 4.008 4.026 -0.018 RESID 35 (Q): C 176.948 176.948 178.384 -1.436 RESID 35 (Q): CA 57.174 57.174 57.950 -0.776 RESID 35 (Q): CB 29.865 29.865 28.184 1.681 RESID 35 (Q): H 7.716 7.716 7.938 -0.222 RESID 36 (E): N 114.288 114.288 119.318 -5.030 RESID 36 (E): HA 3.891 3.891 3.983 -0.092 RESID 36 (E): C 179.191 179.191 178.413 0.778 RESID 36 (E): CA 58.444 58.444 58.887 -0.443 RESID 36 (E): CB 30.860 30.860 29.510 1.350 RESID 36 (E): H 8.239 8.239 8.170 0.069 RESID 37 (Q): N 112.767 112.767 112.994 -0.227 RESID 37 (Q): HA 4.382 4.382 4.506 -0.124 RESID 37 (Q): C 177.125 177.125 175.781 1.344 RESID 37 (Q): CA 56.848 56.848 55.594 1.254 RESID 37 (Q): CB 30.442 30.442 29.121 1.321 RESID 37 (Q): H 7.644 7.644 7.928 -0.284 RESID 38 (C): N 115.172 115.172 117.441 -2.269 RESID 38 (C): HA 5.033 5.033 5.042 -0.009 RESID 38 (C): C 174.561 174.561 174.029 0.532 RESID 38 (C): CA 54.813 54.813 58.989 -4.176 RESID 38 (C): CB 41.981 41.981 30.845 11.136 RESID 38 (C): H 7.704 7.704 7.954 -0.250 RESID 39 (D): N 118.112 118.112 121.487 -3.375 RESID 39 (D): HA 5.035 5.035 5.150 -0.115 RESID 39 (D): CA 51.652 51.652 51.354 0.298 RESID 39 (D): CB 41.995 41.995 42.453 -0.458 RESID 39 (D): H 7.824 7.824 7.904 -0.080 RESID 40 (P): HA 4.682 4.682 4.626 0.056 RESID 40 (P): C 177.751 177.751 177.012 0.739 RESID 40 (P): CA 63.531 63.531 63.768 -0.237 RESID 40 (P): CB 32.479 32.479 32.342 0.138 RESID 41 (N): N 114.538 114.538 115.488 -0.950 RESID 41 (N): HA 4.710 4.710 4.704 0.006 RESID 41 (N): C 175.877 175.877 175.785 0.092 RESID 41 (N): CA 53.533 53.533 53.664 -0.131 RESID 41 (N): CB 39.317 39.317 39.502 -0.185 RESID 41 (N): H 8.183 8.183 8.158 0.025 RESID 42 (I): N 117.609 117.609 117.845 -0.236 RESID 42 (I): HA 4.188 4.188 4.369 -0.181 RESID 42 (I): C 174.947 174.947 174.723 0.224 RESID 42 (I): CA 62.863 62.863 60.397 2.466 RESID 42 (I): CB 39.653 39.653 39.156 0.497 RESID 42 (I): H 7.260 7.260 7.519 -0.259 RESID 43 (T): N 114.448 114.448 112.455 1.993 RESID 43 (T): HA 4.814 4.814 4.818 -0.004 RESID 43 (T): C 173.737 173.737 174.134 -0.397 RESID 43 (T): CA 60.118 60.118 59.116 1.002 RESID 43 (T): CB 72.559 72.559 71.514 1.045 RESID 43 (T): H 8.828 8.828 8.136 0.692 RESID 44 (I): N 121.256 121.256 121.204 0.052 RESID 44 (I): HA 3.475 3.475 3.810 -0.335 RESID 44 (I): C 176.400 176.400 176.312 0.088 RESID 44 (I): CA 62.849 62.849 62.408 0.441 RESID 44 (I): CB 37.712 37.712 37.280 0.432 RESID 44 (I): H 8.487 8.487 8.384 0.103 RESID 45 (A): N 140.640 140.640 132.121 8.519 RESID 45 (A): HA 4.210 4.210 4.302 -0.092 RESID 45 (A): C 178.725 178.725 177.358 1.367 RESID 45 (A): CA 54.537 54.537 53.490 1.047 RESID 45 (A): CB 19.216 19.216 20.233 -1.018 RESID 45 (A): H 9.195 9.195 8.949 0.246 RESID 46 (H): N 106.909 106.909 109.801 -2.892 RESID 46 (H): HA 4.608 4.608 4.706 -0.098 RESID 46 (H): C 173.062 173.062 172.896 0.166 RESID 46 (H): CA 54.573 54.573 54.792 -0.219 RESID 46 (H): CB 29.351 29.351 30.430 -1.079 RESID 46 (H): H 7.240 7.240 7.334 -0.094 RESID 47 (M): N 119.326 119.326 122.232 -2.906 RESID 47 (M): HA 4.655 4.655 4.260 0.395 RESID 47 (M): C 179.036 179.036 176.441 2.595 RESID 47 (M): CA 54.965 54.965 55.429 -0.464 RESID 47 (M): CB 31.458 31.458 32.619 -1.161 RESID 47 (M): H 9.092 9.092 8.647 0.445 RESID 48 (G): N 114.963 114.963 113.302 1.661 RESID 48 (G): C 170.539 170.539 172.555 -2.016 RESID 48 (G): CA 44.288 44.288 44.215 0.073 RESID 48 (G): H 8.162 8.162 8.729 -0.567 RESID 49 (E): N 113.303 113.303 119.118 -5.815 RESID 49 (E): HA 3.971 3.971 4.130 -0.159 RESID 49 (E): C 178.243 178.243 175.485 2.758 RESID 49 (E): CA 56.770 56.770 55.767 1.003 RESID 49 (E): CB 30.475 30.475 30.395 0.080 RESID 49 (E): H 8.225 8.225 8.535 -0.310 N HA C CA CB H RESID 3 (D): 3.362 -0.292 ----- ----- ----- 0.275 RESID 4 (C): 0.652 -0.149 0.135 0.287 8.675 -0.014 RESID 5 (V): 4.590 0.270 0.141 -0.157 1.605 0.265 RESID 6 (G): -0.215 ----- 0.719 0.697 ----- 0.483 RESID 7 (R): 2.751 -0.082 0.560 0.366 -0.069 0.401 RESID 8 (K): 2.885 -0.000 -1.146 0.965 2.473 -0.344 RESID 9 (A): -1.433 0.162 -0.055 -0.128 -1.748 -0.100 RESID 10 (C): -0.296 0.339 2.345 -5.856 11.102 -0.441 RESID 11 (T): -5.728 -0.116 0.814 -0.405 0.883 -0.146 RESID 12 (R): -0.676 -0.119 0.380 -0.777 -2.098 -0.045 RESID 13 (E): 3.925 -0.121 1.048 1.544 -0.880 0.090 RESID 14 (W): -0.808 0.263 0.473 0.603 -0.192 0.264 RESID 15 (Y): 4.978 -0.262 ----- ----- -0.997 1.121 RESID 16 (P): ----- -0.739 1.232 0.598 0.473 ----- RESID 17 (V): -0.408 -0.771 -1.045 1.689 0.421 -0.447 RESID 18 (C): 3.929 -0.180 0.552 -2.450 8.618 -0.052 RESID 19 (G): 2.741 ----- 1.476 0.622 ----- 0.390 RESID 20 (S): 0.865 -0.106 -1.348 0.417 -1.068 0.976 RESID 21 (D): 2.073 -0.094 0.676 -0.562 -1.269 0.820 RESID 22 (G): 2.480 ----- 0.111 0.862 ----- 0.125 RESID 23 (V): 5.072 -0.514 ----- 2.068 -1.549 0.291 RESID 24 (T): -1.430 0.234 1.050 -0.674 0.438 -0.027 RESID 25 (Y): 3.270 -0.033 0.711 1.685 0.536 0.478 RESID 26 (S): -0.266 0.064 -0.378 -0.124 -0.025 0.113 RESID 27 (N): -1.870 -0.173 ----- 0.115 -1.937 -0.110 RESID 28 (P): ----- -0.006 -0.758 -0.223 0.835 ----- RESID 29 (C): 3.707 0.262 0.751 -1.840 10.085 -0.139 RESID 30 (N): 3.339 0.016 1.291 0.661 0.802 -0.304 RESID 31 (F): 1.541 0.294 -1.044 1.082 -0.225 -0.161 RESID 32 (S): 1.062 -0.173 -0.554 -0.090 -0.458 -0.126 RESID 33 (A): -0.467 -0.473 -0.537 0.253 0.814 -0.171 RESID 34 (Q): 0.329 -0.377 0.151 0.346 -0.983 -0.670 RESID 35 (Q): 4.280 -0.018 -1.436 -0.776 1.681 -0.222 RESID 36 (E): -5.030 -0.092 0.778 -0.443 1.350 0.069 RESID 37 (Q): -0.227 -0.124 1.344 1.254 1.321 -0.284 RESID 38 (C): -2.269 -0.009 0.532 -4.176 11.136 -0.250 RESID 39 (D): -3.375 -0.115 ----- 0.298 -0.458 -0.080 RESID 40 (P): ----- 0.056 0.739 -0.237 0.138 ----- RESID 41 (N): -0.950 0.006 0.092 -0.131 -0.185 0.025 RESID 42 (I): -0.236 -0.181 0.224 2.466 0.497 -0.259 RESID 43 (T): 1.993 -0.004 -0.397 1.002 1.045 0.692 RESID 44 (I): 0.052 -0.335 0.088 0.441 0.432 0.103 RESID 45 (A): 8.519 -0.092 1.367 1.047 -1.018 0.246 RESID 46 (H): -2.892 -0.098 0.166 -0.219 -1.079 -0.094 RESID 47 (M): -2.906 0.395 2.595 -0.464 -1.161 0.445 RESID 48 (G): 1.661 ----- -2.016 0.073 ----- -0.567 RESID 49 (E): -5.815 -0.159 2.758 1.003 0.080 -0.310 DATA CS_STAT_INFO N RMS: 3.059 ppm Count: 45 Average Difference: -0.725 +/- 3.006 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 51 Average Difference: 0.066 +/- 0.304 ppm DATA CS_STAT_INFO C RMS: 1.083 ppm Count: 42 Average Difference: -0.347 +/- 1.039 ppm DATA CS_STAT_INFO CA RMS: 1.424 ppm Count: 46 Average Difference: -0.044 +/- 1.439 ppm DATA CS_STAT_INFO CB RMS: 3.554 ppm Count: 43 Average Difference: -1.093 +/- 3.421 ppm DATA CS_STAT_INFO HN RMS: 0.384 ppm Count: 45 Average Difference: -0.054 +/- 0.385 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.587 120.587 121.346 -0.759 RESID 2 (E): HA 4.778 4.778 4.126 0.652 RESID 2 (E): CA 56.919 56.919 57.738 -0.819 RESID 2 (E): CB 30.334 30.334 29.946 0.388 RESID 2 (E): H 8.777 8.777 8.764 0.013 RESID 3 (D): N 121.555 121.555 119.703 1.852 RESID 3 (D): HA 4.543 4.543 4.645 -0.102 RESID 3 (D): H 8.491 8.491 8.035 0.456 RESID 4 (C): N 122.792 122.792 121.542 1.250 RESID 4 (C): HA 4.587 4.587 4.778 -0.191 RESID 4 (C): C 173.506 173.506 173.310 0.196 RESID 4 (C): CA 57.905 57.905 57.195 0.710 RESID 4 (C): CB 38.220 38.220 29.571 8.649 RESID 4 (C): H 8.347 8.347 8.420 -0.073 RESID 5 (V): N 130.233 130.233 124.612 5.621 RESID 5 (V): HA 4.591 4.591 4.306 0.285 RESID 5 (V): C 175.872 175.872 175.285 0.587 RESID 5 (V): CA 61.756 61.756 61.941 -0.186 RESID 5 (V): CB 34.641 34.641 33.041 1.600 RESID 5 (V): H 8.597 8.597 8.341 0.256 RESID 6 (G): N 115.595 115.595 114.673 0.922 RESID 6 (G): C 173.454 173.454 172.626 0.828 RESID 6 (G): CA 45.527 45.527 44.525 1.002 RESID 6 (G): H 8.836 8.836 8.341 0.495 RESID 7 (R): N 124.372 124.372 123.509 0.863 RESID 7 (R): HA 4.637 4.637 4.442 0.195 RESID 7 (R): C 175.190 175.190 174.973 0.217 RESID 7 (R): CA 55.528 55.528 55.444 0.084 RESID 7 (R): CB 32.434 32.434 31.677 0.757 RESID 7 (R): H 8.760 8.760 8.361 0.399 RESID 8 (K): N 126.364 126.364 124.283 2.081 RESID 8 (K): HA 4.435 4.435 4.448 -0.013 RESID 8 (K): C 174.455 174.455 175.711 -1.256 RESID 8 (K): CA 55.630 55.630 54.737 0.893 RESID 8 (K): CB 36.088 36.088 34.259 1.829 RESID 8 (K): H 8.497 8.497 8.597 -0.100 RESID 9 (A): N 126.059 126.059 125.279 0.780 RESID 9 (A): HA 4.462 4.462 4.468 -0.006 RESID 9 (A): C 176.690 176.690 177.025 -0.335 RESID 9 (A): CA 52.255 52.255 51.737 0.518 RESID 9 (A): CB 17.072 17.072 19.015 -1.943 RESID 9 (A): H 8.339 8.339 8.380 -0.041 RESID 10 (C): N 123.013 123.013 122.247 0.766 RESID 10 (C): HA 5.070 5.070 4.954 0.116 RESID 10 (C): C 175.913 175.913 173.864 2.049 RESID 10 (C): CA 52.909 52.909 57.733 -4.824 RESID 10 (C): CB 41.080 41.080 30.709 10.370 RESID 10 (C): H 8.103 8.103 8.711 -0.608 RESID 11 (T): N 113.789 113.789 118.166 -4.377 RESID 11 (T): HA 4.510 4.510 4.573 -0.063 RESID 11 (T): C 174.887 174.887 174.031 0.856 RESID 11 (T): CA 61.918 61.918 62.892 -0.974 RESID 11 (T): CB 69.543 69.543 69.431 0.112 RESID 11 (T): H 8.272 8.272 8.364 -0.092 RESID 12 (R): N 120.274 120.274 123.136 -2.862 RESID 12 (R): HA 4.451 4.451 4.517 -0.066 RESID 12 (R): C 176.188 176.188 175.507 0.681 RESID 12 (R): CA 55.853 55.853 56.499 -0.646 RESID 12 (R): CB 29.473 29.473 31.770 -2.297 RESID 12 (R): H 8.585 8.585 8.893 -0.308 RESID 13 (E): N 122.312 122.312 117.632 4.680 RESID 13 (E): HA 4.206 4.206 4.349 -0.143 RESID 13 (E): C 175.542 175.542 174.414 1.128 RESID 13 (E): CA 57.303 57.303 55.377 1.926 RESID 13 (E): CB 30.201 30.201 32.235 -2.034 RESID 13 (E): H 8.069 8.069 7.808 0.261 RESID 14 (W): N 126.929 126.929 126.104 0.825 RESID 14 (W): HA 5.125 5.125 4.880 0.245 RESID 14 (W): C 174.853 174.853 174.196 0.657 RESID 14 (W): CA 56.388 56.388 55.826 0.562 RESID 14 (W): CB 29.804 29.804 29.673 0.131 RESID 14 (W): H 8.823 8.823 8.607 0.216 RESID 15 (Y): N 129.982 129.982 126.705 3.277 RESID 15 (Y): HA 4.522 4.522 4.741 -0.219 RESID 15 (Y): CB 38.301 38.301 40.201 -1.900 RESID 15 (Y): H 8.949 8.949 8.016 0.933 RESID 16 (P): HA 4.094 4.094 4.686 -0.592 RESID 16 (P): C 177.191 177.191 175.915 1.276 RESID 16 (P): CA 62.523 62.523 61.784 0.739 RESID 16 (P): CB 32.836 32.836 32.434 0.402 RESID 17 (V): N 114.809 114.809 114.824 -0.015 RESID 17 (V): HA 4.184 4.184 4.717 -0.533 RESID 17 (V): C 172.678 172.678 173.537 -0.859 RESID 17 (V): CA 60.249 60.249 59.152 1.097 RESID 17 (V): CB 36.086 36.086 35.303 0.783 RESID 17 (V): H 8.355 8.355 8.403 -0.048 RESID 18 (C): N 123.493 123.493 119.331 4.162 RESID 18 (C): HA 5.217 5.217 5.598 -0.381 RESID 18 (C): C 175.720 175.720 175.218 0.502 RESID 18 (C): CA 53.874 53.874 56.458 -2.584 RESID 18 (C): CB 38.042 38.042 30.008 8.034 RESID 18 (C): H 8.245 8.245 8.368 -0.123 RESID 19 (G): N 116.182 116.182 112.489 3.693 RESID 19 (G): C 176.356 176.356 175.325 1.031 RESID 19 (G): CA 45.350 45.350 44.331 1.019 RESID 19 (G): H 9.676 9.676 9.218 0.458 RESID 20 (S): N 119.167 119.167 117.519 1.648 RESID 20 (S): HA 4.147 4.147 4.247 -0.100 RESID 20 (S): C 173.922 173.922 175.280 -1.358 RESID 20 (S): CA 61.110 61.110 61.205 -0.095 RESID 20 (S): CB 62.104 62.104 62.995 -0.891 RESID 20 (S): H 9.783 9.783 8.675 1.108 RESID 21 (D): N 120.973 120.973 119.266 1.707 RESID 21 (D): HA 4.512 4.512 4.631 -0.119 RESID 21 (D): C 177.137 177.137 176.876 0.261 RESID 21 (D): CA 53.514 53.514 54.029 -0.515 RESID 21 (D): CB 39.784 39.784 41.047 -1.263 RESID 21 (D): H 8.823 8.823 7.867 0.956 RESID 22 (G): N 109.625 109.625 107.443 2.182 RESID 22 (G): C 173.782 173.782 173.788 -0.006 RESID 22 (G): CA 45.916 45.916 45.254 0.662 RESID 22 (G): H 8.448 8.448 8.352 0.096 RESID 23 (V): N 124.643 124.643 119.714 4.929 RESID 23 (V): HA 3.850 3.850 4.364 -0.514 RESID 23 (V): CA 61.747 61.747 59.939 1.808 RESID 23 (V): CB 33.045 33.045 34.497 -1.452 RESID 23 (V): H 7.755 7.755 7.463 0.292 RESID 24 (T): N 124.128 124.128 125.363 -1.235 RESID 24 (T): HA 4.751 4.751 4.361 0.390 RESID 24 (T): C 174.674 174.674 173.650 1.024 RESID 24 (T): CA 62.517 62.517 63.345 -0.828 RESID 24 (T): CB 69.332 69.332 68.594 0.738 RESID 24 (T): H 8.204 8.204 8.238 -0.034 RESID 25 (Y): N 130.525 130.525 128.457 2.068 RESID 25 (Y): HA 4.580 4.580 4.899 -0.319 RESID 25 (Y): C 176.958 176.958 176.489 0.469 RESID 25 (Y): CA 58.112 58.112 57.181 0.931 RESID 25 (Y): CB 40.957 40.957 40.074 0.883 RESID 25 (Y): H 9.528 9.528 8.958 0.570 RESID 26 (S): N 118.275 118.275 118.396 -0.121 RESID 26 (S): HA 3.688 3.688 3.920 -0.232 RESID 26 (S): C 172.371 172.371 172.588 -0.217 RESID 26 (S): CA 61.334 61.334 60.001 1.333 RESID 26 (S): CB 63.624 63.624 63.485 0.139 RESID 26 (S): H 9.300 9.300 9.449 -0.149 RESID 27 (N): N 109.467 109.467 110.682 -1.215 RESID 27 (N): HA 5.456 5.456 5.255 0.201 RESID 27 (N): CA 51.882 51.882 52.118 -0.236 RESID 27 (N): CB 36.669 36.669 37.546 -0.877 RESID 27 (N): H 7.341 7.341 7.290 0.051 RESID 28 (P): HA 4.225 4.225 4.184 0.041 RESID 28 (P): C 177.600 177.600 178.437 -0.837 RESID 28 (P): CA 65.794 65.794 66.011 -0.217 RESID 28 (P): CB 32.317 32.317 31.572 0.745 RESID 29 (C): N 120.684 120.684 111.393 9.291 RESID 29 (C): HA 4.371 4.371 4.210 0.161 RESID 29 (C): C 177.390 177.390 176.614 0.776 RESID 29 (C): CA 60.240 60.240 61.048 -0.808 RESID 29 (C): CB 36.524 36.524 26.172 10.352 RESID 29 (C): H 8.275 8.275 8.585 -0.310 RESID 30 (N): N 122.591 122.591 120.680 1.911 RESID 30 (N): HA 4.515 4.515 4.477 0.038 RESID 30 (N): C 178.484 178.484 177.136 1.348 RESID 30 (N): CA 57.010 57.010 56.589 0.421 RESID 30 (N): CB 39.559 39.559 38.674 0.885 RESID 30 (N): H 8.653 8.653 7.959 0.694 RESID 31 (F): N 121.793 121.793 120.295 1.498 RESID 31 (F): HA 3.222 3.222 2.752 0.470 RESID 31 (F): C 175.893 175.893 176.951 -1.058 RESID 31 (F): CA 61.887 61.887 60.938 0.949 RESID 31 (F): CB 38.828 38.828 38.783 0.045 RESID 31 (F): H 7.848 7.848 7.782 0.066 RESID 32 (S): N 116.875 116.875 115.527 1.348 RESID 32 (S): HA 3.785 3.785 4.027 -0.242 RESID 32 (S): C 175.874 175.874 176.498 -0.624 RESID 32 (S): CA 61.991 61.991 61.353 0.638 RESID 32 (S): CB 62.697 62.697 62.915 -0.218 RESID 32 (S): H 8.661 8.661 8.502 0.159 RESID 33 (A): N 122.924 122.924 123.227 -0.303 RESID 33 (A): HA 3.877 3.877 4.313 -0.436 RESID 33 (A): C 178.824 178.824 179.496 -0.672 RESID 33 (A): CA 55.115 55.115 55.186 -0.071 RESID 33 (A): CB 18.889 18.889 18.182 0.707 RESID 33 (A): H 7.977 7.977 8.347 -0.370 RESID 34 (Q): N 119.261 119.261 119.019 0.242 RESID 34 (Q): HA 3.595 3.595 4.011 -0.416 RESID 34 (Q): C 178.745 178.745 178.365 0.380 RESID 34 (Q): CA 58.880 58.880 58.637 0.243 RESID 34 (Q): CB 27.349 27.349 28.544 -1.195 RESID 34 (Q): H 7.177 7.177 7.935 -0.758 RESID 35 (Q): N 122.346 122.346 116.919 5.427 RESID 35 (Q): HA 4.008 4.008 4.148 -0.140 RESID 35 (Q): C 176.948 176.948 177.401 -0.453 RESID 35 (Q): CA 57.174 57.174 58.181 -1.007 RESID 35 (Q): CB 29.865 29.865 28.867 0.998 RESID 35 (Q): H 7.716 7.716 7.629 0.087 RESID 36 (E): N 114.288 114.288 117.026 -2.738 RESID 36 (E): HA 3.891 3.891 4.036 -0.145 RESID 36 (E): C 179.191 179.191 177.985 1.206 RESID 36 (E): CA 58.444 58.444 58.380 0.064 RESID 36 (E): CB 30.860 30.860 29.648 1.212 RESID 36 (E): H 8.239 8.239 7.926 0.313 RESID 37 (Q): N 112.767 112.767 115.163 -2.396 RESID 37 (Q): HA 4.382 4.382 4.348 0.034 RESID 37 (Q): C 177.125 177.125 177.350 -0.225 RESID 37 (Q): CA 56.848 56.848 57.424 -0.576 RESID 37 (Q): CB 30.442 30.442 30.205 0.237 RESID 37 (Q): H 7.644 7.644 7.845 -0.201 RESID 38 (C): N 115.172 115.172 118.259 -3.087 RESID 38 (C): HA 5.033 5.033 4.975 0.058 RESID 38 (C): C 174.561 174.561 174.592 -0.031 RESID 38 (C): CA 54.813 54.813 59.266 -4.453 RESID 38 (C): CB 41.981 41.981 29.075 12.906 RESID 38 (C): H 7.704 7.704 8.262 -0.558 RESID 39 (D): N 118.112 118.112 120.397 -2.285 RESID 39 (D): HA 5.035 5.035 5.099 -0.064 RESID 39 (D): CA 51.652 51.652 51.038 0.614 RESID 39 (D): CB 41.995 41.995 42.310 -0.315 RESID 39 (D): H 7.824 7.824 7.771 0.053 RESID 40 (P): HA 4.682 4.682 4.394 0.288 RESID 40 (P): C 177.751 177.751 176.975 0.776 RESID 40 (P): CA 63.531 63.531 63.694 -0.164 RESID 40 (P): CB 32.479 32.479 32.106 0.373 RESID 41 (N): N 114.538 114.538 114.801 -0.263 RESID 41 (N): HA 4.710 4.710 4.636 0.074 RESID 41 (N): C 175.877 175.877 175.761 0.116 RESID 41 (N): CA 53.533 53.533 54.216 -0.683 RESID 41 (N): CB 39.317 39.317 39.233 0.084 RESID 41 (N): H 8.183 8.183 8.069 0.114 RESID 42 (I): N 117.609 117.609 117.035 0.574 RESID 42 (I): HA 4.188 4.188 4.402 -0.214 RESID 42 (I): C 174.947 174.947 174.871 0.076 RESID 42 (I): CA 62.863 62.863 60.292 2.571 RESID 42 (I): CB 39.653 39.653 39.180 0.473 RESID 42 (I): H 7.260 7.260 7.264 -0.004 RESID 43 (T): N 114.448 114.448 117.069 -2.621 RESID 43 (T): HA 4.814 4.814 4.886 -0.072 RESID 43 (T): C 173.737 173.737 173.960 -0.223 RESID 43 (T): CA 60.118 60.118 60.011 0.107 RESID 43 (T): CB 72.559 72.559 71.724 0.835 RESID 43 (T): H 8.828 8.828 8.463 0.365 RESID 44 (I): N 121.256 121.256 122.027 -0.771 RESID 44 (I): HA 3.475 3.475 3.940 -0.465 RESID 44 (I): C 176.400 176.400 176.552 -0.152 RESID 44 (I): CA 62.849 62.849 62.458 0.391 RESID 44 (I): CB 37.712 37.712 37.450 0.262 RESID 44 (I): H 8.487 8.487 8.543 -0.056 RESID 45 (A): N 140.640 140.640 132.092 8.548 RESID 45 (A): HA 4.210 4.210 4.283 -0.073 RESID 45 (A): C 178.725 178.725 177.310 1.415 RESID 45 (A): CA 54.537 54.537 53.687 0.850 RESID 45 (A): CB 19.216 19.216 20.145 -0.929 RESID 45 (A): H 9.195 9.195 9.012 0.183 RESID 46 (H): N 106.909 106.909 109.905 -2.996 RESID 46 (H): HA 4.608 4.608 4.702 -0.094 RESID 46 (H): C 173.062 173.062 173.176 -0.114 RESID 46 (H): CA 54.573 54.573 54.635 -0.062 RESID 46 (H): CB 29.351 29.351 30.029 -0.678 RESID 46 (H): H 7.240 7.240 7.376 -0.136 RESID 47 (M): N 119.326 119.326 122.523 -3.197 RESID 47 (M): HA 4.655 4.655 4.120 0.535 RESID 47 (M): C 179.036 179.036 176.455 2.581 RESID 47 (M): CA 54.965 54.965 56.150 -1.185 RESID 47 (M): CB 31.458 31.458 32.162 -0.704 RESID 47 (M): H 9.092 9.092 8.673 0.419 RESID 48 (G): N 114.963 114.963 115.116 -0.153 RESID 48 (G): C 170.539 170.539 172.610 -2.071 RESID 48 (G): CA 44.288 44.288 44.593 -0.305 RESID 48 (G): H 8.162 8.162 8.789 -0.627 RESID 49 (E): N 113.303 113.303 120.178 -6.875 RESID 49 (E): HA 3.971 3.971 4.402 -0.431 RESID 49 (E): C 178.243 178.243 175.831 2.412 RESID 49 (E): CA 56.770 56.770 55.405 1.365 RESID 49 (E): CB 30.475 30.475 30.144 0.331 RESID 49 (E): H 8.225 8.225 8.212 0.013 N HA C CA CB H RESID 3 (D): 1.852 -0.102 ----- ----- ----- 0.456 RESID 4 (C): 1.250 -0.191 0.196 0.710 8.649 -0.073 RESID 5 (V): 5.621 0.285 0.587 -0.186 1.600 0.256 RESID 6 (G): 0.922 ----- 0.828 1.002 ----- 0.495 RESID 7 (R): 0.863 0.195 0.217 0.084 0.757 0.399 RESID 8 (K): 2.081 -0.013 -1.256 0.893 1.829 -0.100 RESID 9 (A): 0.780 -0.006 -0.335 0.518 -1.943 -0.041 RESID 10 (C): 0.766 0.116 2.049 -4.824 10.370 -0.608 RESID 11 (T): -4.377 -0.063 0.856 -0.974 0.112 -0.092 RESID 12 (R): -2.862 -0.066 0.681 -0.646 -2.297 -0.308 RESID 13 (E): 4.680 -0.143 1.128 1.926 -2.034 0.261 RESID 14 (W): 0.825 0.245 0.657 0.562 0.131 0.216 RESID 15 (Y): 3.277 -0.219 ----- ----- -1.900 0.933 RESID 16 (P): ----- -0.592 1.276 0.739 0.402 ----- RESID 17 (V): -0.015 -0.533 -0.859 1.097 0.783 -0.048 RESID 18 (C): 4.162 -0.381 0.502 -2.584 8.034 -0.123 RESID 19 (G): 3.693 ----- 1.031 1.019 ----- 0.458 RESID 20 (S): 1.648 -0.100 -1.358 -0.095 -0.891 1.108 RESID 21 (D): 1.707 -0.119 0.261 -0.515 -1.263 0.956 RESID 22 (G): 2.182 ----- -0.006 0.662 ----- 0.096 RESID 23 (V): 4.929 -0.514 ----- 1.808 -1.452 0.292 RESID 24 (T): -1.235 0.390 1.024 -0.828 0.738 -0.034 RESID 25 (Y): 2.068 -0.319 0.469 0.931 0.883 0.570 RESID 26 (S): -0.121 -0.232 -0.217 1.333 0.139 -0.149 RESID 27 (N): -1.215 0.201 ----- -0.236 -0.877 0.051 RESID 28 (P): ----- 0.041 -0.837 -0.217 0.745 ----- RESID 29 (C): 9.291 0.161 0.776 -0.808 10.352 -0.310 RESID 30 (N): 1.911 0.038 1.348 0.421 0.885 0.694 RESID 31 (F): 1.498 0.470 -1.058 0.949 0.045 0.066 RESID 32 (S): 1.348 -0.242 -0.624 0.638 -0.218 0.159 RESID 33 (A): -0.303 -0.436 -0.672 -0.071 0.707 -0.370 RESID 34 (Q): 0.242 -0.416 0.380 0.243 -1.195 -0.758 RESID 35 (Q): 5.427 -0.140 -0.453 -1.007 0.998 0.087 RESID 36 (E): -2.738 -0.145 1.206 0.064 1.212 0.313 RESID 37 (Q): -2.396 0.034 -0.225 -0.576 0.237 -0.201 RESID 38 (C): -3.087 0.058 -0.031 -4.453 12.906 -0.558 RESID 39 (D): -2.285 -0.064 ----- 0.614 -0.315 0.053 RESID 40 (P): ----- 0.288 0.776 -0.164 0.373 ----- RESID 41 (N): -0.263 0.074 0.116 -0.683 0.084 0.114 RESID 42 (I): 0.574 -0.214 0.076 2.571 0.473 -0.004 RESID 43 (T): -2.621 -0.072 -0.223 0.107 0.835 0.365 RESID 44 (I): -0.771 -0.465 -0.152 0.391 0.262 -0.056 RESID 45 (A): 8.548 -0.073 1.415 0.850 -0.929 0.183 RESID 46 (H): -2.996 -0.094 -0.114 -0.062 -0.678 -0.136 RESID 47 (M): -3.197 0.535 2.581 -1.185 -0.704 0.419 RESID 48 (G): -0.153 ----- -2.071 -0.305 ----- -0.627 RESID 49 (E): -6.875 -0.431 2.412 1.365 0.331 0.013 DATA CS_STAT_INFO N RMS: 3.256 ppm Count: 45 Average Difference: -0.753 +/- 3.203 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 51 Average Difference: 0.056 +/- 0.324 ppm DATA CS_STAT_INFO C RMS: 1.015 ppm Count: 42 Average Difference: -0.294 +/- 0.983 ppm DATA CS_STAT_INFO CA RMS: 1.351 ppm Count: 46 Average Difference: -0.006 +/- 1.366 ppm DATA CS_STAT_INFO CB RMS: 3.610 ppm Count: 43 Average Difference: -1.129 +/- 3.470 ppm DATA CS_STAT_INFO HN RMS: 0.409 ppm Count: 45 Average Difference: -0.098 +/- 0.401 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.587 120.587 119.845 0.742 RESID 2 (E): HA 4.778 4.778 4.552 0.226 RESID 2 (E): CA 56.919 56.919 56.917 0.002 RESID 2 (E): CB 30.334 30.334 31.223 -0.888 RESID 2 (E): H 8.777 8.777 8.363 0.414 RESID 3 (D): N 121.555 121.555 119.692 1.863 RESID 3 (D): HA 4.543 4.543 4.848 -0.305 RESID 3 (D): H 8.491 8.491 8.212 0.279 RESID 4 (C): N 122.792 122.792 121.016 1.776 RESID 4 (C): HA 4.587 4.587 4.746 -0.159 RESID 4 (C): C 173.506 173.506 173.635 -0.129 RESID 4 (C): CA 57.905 57.905 57.233 0.673 RESID 4 (C): CB 38.220 38.220 29.491 8.729 RESID 4 (C): H 8.347 8.347 8.474 -0.127 RESID 5 (V): N 130.233 130.233 124.906 5.327 RESID 5 (V): HA 4.591 4.591 4.363 0.228 RESID 5 (V): C 175.872 175.872 176.308 -0.436 RESID 5 (V): CA 61.756 61.756 61.978 -0.222 RESID 5 (V): CB 34.641 34.641 32.710 1.931 RESID 5 (V): H 8.597 8.597 8.411 0.186 RESID 6 (G): N 115.595 115.595 115.952 -0.357 RESID 6 (G): C 173.454 173.454 172.749 0.705 RESID 6 (G): CA 45.527 45.527 44.703 0.825 RESID 6 (G): H 8.836 8.836 8.319 0.517 RESID 7 (R): N 124.372 124.372 123.041 1.331 RESID 7 (R): HA 4.637 4.637 4.552 0.085 RESID 7 (R): C 175.190 175.190 174.843 0.347 RESID 7 (R): CA 55.528 55.528 55.520 0.008 RESID 7 (R): CB 32.434 32.434 31.686 0.748 RESID 7 (R): H 8.760 8.760 8.389 0.371 RESID 8 (K): N 126.364 126.364 124.786 1.578 RESID 8 (K): HA 4.435 4.435 4.481 -0.046 RESID 8 (K): C 174.455 174.455 175.607 -1.152 RESID 8 (K): CA 55.630 55.630 54.996 0.634 RESID 8 (K): CB 36.088 36.088 33.657 2.431 RESID 8 (K): H 8.497 8.497 8.695 -0.198 RESID 9 (A): N 126.059 126.059 126.003 0.056 RESID 9 (A): HA 4.462 4.462 4.330 0.132 RESID 9 (A): C 176.690 176.690 176.746 -0.056 RESID 9 (A): CA 52.255 52.255 52.289 -0.034 RESID 9 (A): CB 17.072 17.072 18.832 -1.760 RESID 9 (A): H 8.339 8.339 8.387 -0.048 RESID 10 (C): N 123.013 123.013 123.801 -0.788 RESID 10 (C): HA 5.070 5.070 4.833 0.237 RESID 10 (C): C 175.913 175.913 173.032 2.881 RESID 10 (C): CA 52.909 52.909 58.609 -5.700 RESID 10 (C): CB 41.080 41.080 30.015 11.065 RESID 10 (C): H 8.103 8.103 8.603 -0.500 RESID 11 (T): N 113.789 113.789 115.391 -1.602 RESID 11 (T): HA 4.510 4.510 4.626 -0.116 RESID 11 (T): C 174.887 174.887 174.567 0.320 RESID 11 (T): CA 61.918 61.918 62.329 -0.411 RESID 11 (T): CB 69.543 69.543 68.811 0.732 RESID 11 (T): H 8.272 8.272 8.305 -0.033 RESID 12 (R): N 120.274 120.274 120.164 0.110 RESID 12 (R): HA 4.451 4.451 4.297 0.154 RESID 12 (R): C 176.188 176.188 176.218 -0.030 RESID 12 (R): CA 55.853 55.853 57.494 -1.641 RESID 12 (R): CB 29.473 29.473 30.906 -1.433 RESID 12 (R): H 8.585 8.585 8.633 -0.048 RESID 13 (E): N 122.312 122.312 117.543 4.769 RESID 13 (E): HA 4.206 4.206 4.304 -0.098 RESID 13 (E): C 175.542 175.542 174.146 1.396 RESID 13 (E): CA 57.303 57.303 54.898 2.405 RESID 13 (E): CB 30.201 30.201 31.879 -1.678 RESID 13 (E): H 8.069 8.069 7.643 0.426 RESID 14 (W): N 126.929 126.929 127.280 -0.351 RESID 14 (W): HA 5.125 5.125 4.996 0.129 RESID 14 (W): C 174.853 174.853 174.571 0.282 RESID 14 (W): CA 56.388 56.388 55.445 0.943 RESID 14 (W): CB 29.804 29.804 30.050 -0.246 RESID 14 (W): H 8.823 8.823 8.508 0.315 RESID 15 (Y): N 129.982 129.982 126.567 3.415 RESID 15 (Y): HA 4.522 4.522 4.789 -0.267 RESID 15 (Y): CB 38.301 38.301 39.618 -1.317 RESID 15 (Y): H 8.949 8.949 7.720 1.229 RESID 16 (P): HA 4.094 4.094 4.772 -0.678 RESID 16 (P): C 177.191 177.191 175.974 1.217 RESID 16 (P): CA 62.523 62.523 61.729 0.794 RESID 16 (P): CB 32.836 32.836 32.551 0.285 RESID 17 (V): N 114.809 114.809 116.142 -1.333 RESID 17 (V): HA 4.184 4.184 4.788 -0.604 RESID 17 (V): C 172.678 172.678 173.663 -0.985 RESID 17 (V): CA 60.249 60.249 59.012 1.237 RESID 17 (V): CB 36.086 36.086 34.870 1.216 RESID 17 (V): H 8.355 8.355 8.705 -0.350 RESID 18 (C): N 123.493 123.493 118.954 4.539 RESID 18 (C): HA 5.217 5.217 5.473 -0.256 RESID 18 (C): C 175.720 175.720 174.861 0.859 RESID 18 (C): CA 53.874 53.874 56.311 -2.437 RESID 18 (C): CB 38.042 38.042 30.166 7.876 RESID 18 (C): H 8.245 8.245 8.339 -0.094 RESID 19 (G): N 116.182 116.182 112.600 3.582 RESID 19 (G): C 176.356 176.356 175.279 1.077 RESID 19 (G): CA 45.350 45.350 44.254 1.096 RESID 19 (G): H 9.676 9.676 9.276 0.400 RESID 20 (S): N 119.167 119.167 118.501 0.666 RESID 20 (S): HA 4.147 4.147 4.214 -0.067 RESID 20 (S): C 173.922 173.922 175.261 -1.339 RESID 20 (S): CA 61.110 61.110 61.474 -0.363 RESID 20 (S): CB 62.104 62.104 63.058 -0.954 RESID 20 (S): H 9.783 9.783 8.692 1.091 RESID 21 (D): N 120.973 120.973 119.343 1.630 RESID 21 (D): HA 4.512 4.512 4.623 -0.111 RESID 21 (D): C 177.137 177.137 176.818 0.319 RESID 21 (D): CA 53.514 53.514 54.130 -0.616 RESID 21 (D): CB 39.784 39.784 41.018 -1.234 RESID 21 (D): H 8.823 8.823 7.893 0.930 RESID 22 (G): N 109.625 109.625 107.298 2.327 RESID 22 (G): C 173.782 173.782 173.735 0.047 RESID 22 (G): CA 45.916 45.916 45.186 0.730 RESID 22 (G): H 8.448 8.448 8.333 0.115 RESID 23 (V): N 124.643 124.643 119.428 5.215 RESID 23 (V): HA 3.850 3.850 4.383 -0.533 RESID 23 (V): CA 61.747 61.747 59.752 1.996 RESID 23 (V): CB 33.045 33.045 34.637 -1.592 RESID 23 (V): H 7.755 7.755 7.466 0.289 RESID 24 (T): N 124.128 124.128 125.661 -1.533 RESID 24 (T): HA 4.751 4.751 4.537 0.214 RESID 24 (T): C 174.674 174.674 173.649 1.025 RESID 24 (T): CA 62.517 62.517 63.298 -0.781 RESID 24 (T): CB 69.332 69.332 68.873 0.459 RESID 24 (T): H 8.204 8.204 8.260 -0.056 RESID 25 (Y): N 130.525 130.525 128.384 2.141 RESID 25 (Y): HA 4.580 4.580 4.858 -0.278 RESID 25 (Y): C 176.958 176.958 176.585 0.373 RESID 25 (Y): CA 58.112 58.112 56.690 1.422 RESID 25 (Y): CB 40.957 40.957 40.189 0.768 RESID 25 (Y): H 9.528 9.528 8.968 0.560 RESID 26 (S): N 118.275 118.275 119.333 -1.058 RESID 26 (S): HA 3.688 3.688 3.606 0.082 RESID 26 (S): C 172.371 172.371 172.937 -0.566 RESID 26 (S): CA 61.334 61.334 61.075 0.259 RESID 26 (S): CB 63.624 63.624 63.716 -0.092 RESID 26 (S): H 9.300 9.300 9.509 -0.209 RESID 27 (N): N 109.467 109.467 110.733 -1.266 RESID 27 (N): HA 5.456 5.456 5.497 -0.042 RESID 27 (N): CA 51.882 51.882 52.207 -0.325 RESID 27 (N): CB 36.669 36.669 38.721 -2.052 RESID 27 (N): H 7.341 7.341 7.450 -0.109 RESID 28 (P): HA 4.225 4.225 4.125 0.100 RESID 28 (P): C 177.600 177.600 178.332 -0.732 RESID 28 (P): CA 65.794 65.794 65.981 -0.187 RESID 28 (P): CB 32.317 32.317 31.609 0.708 RESID 29 (C): N 120.684 120.684 112.679 8.005 RESID 29 (C): HA 4.371 4.371 4.128 0.243 RESID 29 (C): C 177.390 177.390 176.785 0.605 RESID 29 (C): CA 60.240 60.240 62.033 -1.794 RESID 29 (C): CB 36.524 36.524 25.954 10.570 RESID 29 (C): H 8.275 8.275 8.534 -0.259 RESID 30 (N): N 122.591 122.591 120.741 1.850 RESID 30 (N): HA 4.515 4.515 4.446 0.069 RESID 30 (N): C 178.484 178.484 177.000 1.484 RESID 30 (N): CA 57.010 57.010 56.479 0.531 RESID 30 (N): CB 39.559 39.559 38.737 0.822 RESID 30 (N): H 8.653 8.653 7.812 0.841 RESID 31 (F): N 121.793 121.793 120.797 0.996 RESID 31 (F): HA 3.222 3.222 2.994 0.228 RESID 31 (F): C 175.893 175.893 176.953 -1.060 RESID 31 (F): CA 61.887 61.887 60.634 1.253 RESID 31 (F): CB 38.828 38.828 39.043 -0.215 RESID 31 (F): H 7.848 7.848 7.799 0.049 RESID 32 (S): N 116.875 116.875 115.286 1.589 RESID 32 (S): HA 3.785 3.785 3.938 -0.152 RESID 32 (S): C 175.874 175.874 176.677 -0.803 RESID 32 (S): CA 61.991 61.991 61.931 0.060 RESID 32 (S): CB 62.697 62.697 63.220 -0.523 RESID 32 (S): H 8.661 8.661 8.783 -0.122 RESID 33 (A): N 122.924 122.924 123.208 -0.284 RESID 33 (A): HA 3.877 3.877 4.060 -0.183 RESID 33 (A): C 178.824 178.824 179.413 -0.589 RESID 33 (A): CA 55.115 55.115 55.109 0.006 RESID 33 (A): CB 18.889 18.889 18.125 0.764 RESID 33 (A): H 7.977 7.977 8.279 -0.302 RESID 34 (Q): N 119.261 119.261 118.752 0.509 RESID 34 (Q): HA 3.595 3.595 4.015 -0.420 RESID 34 (Q): C 178.745 178.745 178.388 0.357 RESID 34 (Q): CA 58.880 58.880 58.412 0.468 RESID 34 (Q): CB 27.349 27.349 28.455 -1.106 RESID 34 (Q): H 7.177 7.177 7.901 -0.724 RESID 35 (Q): N 122.346 122.346 118.230 4.116 RESID 35 (Q): HA 4.008 4.008 4.084 -0.076 RESID 35 (Q): C 176.948 176.948 178.263 -1.315 RESID 35 (Q): CA 57.174 57.174 57.885 -0.710 RESID 35 (Q): CB 29.865 29.865 28.222 1.643 RESID 35 (Q): H 7.716 7.716 7.779 -0.063 RESID 36 (E): N 114.288 114.288 118.027 -3.739 RESID 36 (E): HA 3.891 3.891 4.003 -0.112 RESID 36 (E): C 179.191 179.191 177.970 1.221 RESID 36 (E): CA 58.444 58.444 58.746 -0.302 RESID 36 (E): CB 30.860 30.860 29.407 1.453 RESID 36 (E): H 8.239 8.239 8.164 0.075 RESID 37 (Q): N 112.767 112.767 115.649 -2.882 RESID 37 (Q): HA 4.382 4.382 4.367 0.015 RESID 37 (Q): C 177.125 177.125 176.067 1.058 RESID 37 (Q): CA 56.848 56.848 57.497 -0.649 RESID 37 (Q): CB 30.442 30.442 30.217 0.225 RESID 37 (Q): H 7.644 7.644 7.824 -0.180 RESID 38 (C): N 115.172 115.172 117.785 -2.613 RESID 38 (C): HA 5.033 5.033 4.764 0.269 RESID 38 (C): C 174.561 174.561 174.668 -0.107 RESID 38 (C): CA 54.813 54.813 59.360 -4.547 RESID 38 (C): CB 41.981 41.981 29.214 12.767 RESID 38 (C): H 7.704 7.704 8.284 -0.580 RESID 39 (D): N 118.112 118.112 121.019 -2.907 RESID 39 (D): HA 5.035 5.035 5.099 -0.064 RESID 39 (D): CA 51.652 51.652 51.044 0.608 RESID 39 (D): CB 41.995 41.995 42.368 -0.373 RESID 39 (D): H 7.824 7.824 7.656 0.168 RESID 40 (P): HA 4.682 4.682 4.471 0.211 RESID 40 (P): C 177.751 177.751 176.745 1.006 RESID 40 (P): CA 63.531 63.531 63.557 -0.026 RESID 40 (P): CB 32.479 32.479 32.234 0.245 RESID 41 (N): N 114.538 114.538 115.803 -1.265 RESID 41 (N): HA 4.710 4.710 4.724 -0.014 RESID 41 (N): C 175.877 175.877 175.734 0.143 RESID 41 (N): CA 53.533 53.533 54.447 -0.914 RESID 41 (N): CB 39.317 39.317 39.358 -0.041 RESID 41 (N): H 8.183 8.183 8.240 -0.057 RESID 42 (I): N 117.609 117.609 115.797 1.812 RESID 42 (I): HA 4.188 4.188 4.375 -0.187 RESID 42 (I): C 174.947 174.947 174.933 0.014 RESID 42 (I): CA 62.863 62.863 60.172 2.691 RESID 42 (I): CB 39.653 39.653 39.246 0.407 RESID 42 (I): H 7.260 7.260 7.641 -0.381 RESID 43 (T): N 114.448 114.448 112.918 1.530 RESID 43 (T): HA 4.814 4.814 5.081 -0.267 RESID 43 (T): C 173.737 173.737 174.225 -0.488 RESID 43 (T): CA 60.118 60.118 59.508 0.610 RESID 43 (T): CB 72.559 72.559 71.901 0.658 RESID 43 (T): H 8.828 8.828 8.646 0.182 RESID 44 (I): N 121.256 121.256 121.135 0.121 RESID 44 (I): HA 3.475 3.475 3.956 -0.481 RESID 44 (I): C 176.400 176.400 176.435 -0.035 RESID 44 (I): CA 62.849 62.849 62.334 0.515 RESID 44 (I): CB 37.712 37.712 37.403 0.309 RESID 44 (I): H 8.487 8.487 8.427 0.060 RESID 45 (A): N 140.640 140.640 132.098 8.542 RESID 45 (A): HA 4.210 4.210 4.290 -0.080 RESID 45 (A): C 178.725 178.725 177.275 1.450 RESID 45 (A): CA 54.537 54.537 53.535 1.002 RESID 45 (A): CB 19.216 19.216 20.187 -0.971 RESID 45 (A): H 9.195 9.195 8.968 0.227 RESID 46 (H): N 106.909 106.909 110.180 -3.271 RESID 46 (H): HA 4.608 4.608 4.709 -0.101 RESID 46 (H): C 173.062 173.062 173.114 -0.052 RESID 46 (H): CA 54.573 54.573 54.692 -0.119 RESID 46 (H): CB 29.351 29.351 30.174 -0.823 RESID 46 (H): H 7.240 7.240 7.328 -0.088 RESID 47 (M): N 119.326 119.326 122.065 -2.739 RESID 47 (M): HA 4.655 4.655 4.182 0.473 RESID 47 (M): C 179.036 179.036 176.268 2.768 RESID 47 (M): CA 54.965 54.965 55.912 -0.947 RESID 47 (M): CB 31.458 31.458 32.348 -0.890 RESID 47 (M): H 9.092 9.092 8.642 0.450 RESID 48 (G): N 114.963 114.963 114.819 0.144 RESID 48 (G): C 170.539 170.539 172.446 -1.907 RESID 48 (G): CA 44.288 44.288 44.617 -0.329 RESID 48 (G): H 8.162 8.162 8.657 -0.495 RESID 49 (E): N 113.303 113.303 118.208 -4.905 RESID 49 (E): HA 3.971 3.971 4.178 -0.207 RESID 49 (E): C 178.243 178.243 175.191 3.052 RESID 49 (E): CA 56.770 56.770 56.389 0.381 RESID 49 (E): CB 30.475 30.475 30.361 0.114 RESID 49 (E): H 8.225 8.225 8.388 -0.163 N HA C CA CB H RESID 3 (D): 1.863 -0.305 ----- ----- ----- 0.279 RESID 4 (C): 1.776 -0.159 -0.129 0.673 8.729 -0.127 RESID 5 (V): 5.327 0.228 -0.436 -0.222 1.931 0.186 RESID 6 (G): -0.357 ----- 0.705 0.825 ----- 0.517 RESID 7 (R): 1.331 0.085 0.347 0.008 0.748 0.371 RESID 8 (K): 1.578 -0.046 -1.152 0.634 2.431 -0.198 RESID 9 (A): 0.056 0.132 -0.056 -0.034 -1.760 -0.048 RESID 10 (C): -0.788 0.237 2.881 -5.700 11.065 -0.500 RESID 11 (T): -1.602 -0.116 0.320 -0.411 0.732 -0.033 RESID 12 (R): 0.110 0.154 -0.030 -1.641 -1.433 -0.048 RESID 13 (E): 4.769 -0.098 1.396 2.405 -1.678 0.426 RESID 14 (W): -0.351 0.129 0.282 0.943 -0.246 0.315 RESID 15 (Y): 3.415 -0.267 ----- ----- -1.317 1.229 RESID 16 (P): ----- -0.678 1.217 0.794 0.285 ----- RESID 17 (V): -1.333 -0.604 -0.985 1.237 1.216 -0.350 RESID 18 (C): 4.539 -0.256 0.859 -2.437 7.876 -0.094 RESID 19 (G): 3.582 ----- 1.077 1.096 ----- 0.400 RESID 20 (S): 0.666 -0.067 -1.339 -0.363 -0.954 1.091 RESID 21 (D): 1.630 -0.111 0.319 -0.616 -1.234 0.930 RESID 22 (G): 2.327 ----- 0.047 0.730 ----- 0.115 RESID 23 (V): 5.215 -0.533 ----- 1.996 -1.592 0.289 RESID 24 (T): -1.533 0.214 1.025 -0.781 0.459 -0.056 RESID 25 (Y): 2.141 -0.278 0.373 1.422 0.768 0.560 RESID 26 (S): -1.058 0.082 -0.566 0.259 -0.092 -0.209 RESID 27 (N): -1.266 -0.042 ----- -0.325 -2.052 -0.109 RESID 28 (P): ----- 0.100 -0.732 -0.187 0.708 ----- RESID 29 (C): 8.005 0.243 0.605 -1.794 10.570 -0.259 RESID 30 (N): 1.850 0.069 1.484 0.531 0.822 0.841 RESID 31 (F): 0.996 0.228 -1.060 1.253 -0.215 0.049 RESID 32 (S): 1.589 -0.152 -0.803 0.060 -0.523 -0.122 RESID 33 (A): -0.284 -0.183 -0.589 0.006 0.764 -0.302 RESID 34 (Q): 0.509 -0.420 0.357 0.468 -1.106 -0.724 RESID 35 (Q): 4.116 -0.076 -1.315 -0.710 1.643 -0.063 RESID 36 (E): -3.739 -0.112 1.221 -0.302 1.453 0.075 RESID 37 (Q): -2.882 0.015 1.058 -0.649 0.225 -0.180 RESID 38 (C): -2.613 0.269 -0.107 -4.547 12.767 -0.580 RESID 39 (D): -2.907 -0.064 ----- 0.608 -0.373 0.168 RESID 40 (P): ----- 0.211 1.006 -0.026 0.245 ----- RESID 41 (N): -1.265 -0.014 0.143 -0.914 -0.041 -0.057 RESID 42 (I): 1.812 -0.187 0.014 2.691 0.407 -0.381 RESID 43 (T): 1.530 -0.267 -0.488 0.610 0.658 0.182 RESID 44 (I): 0.121 -0.481 -0.035 0.515 0.309 0.060 RESID 45 (A): 8.542 -0.080 1.450 1.002 -0.971 0.227 RESID 46 (H): -3.271 -0.101 -0.052 -0.119 -0.823 -0.088 RESID 47 (M): -2.739 0.473 2.768 -0.947 -0.890 0.450 RESID 48 (G): 0.144 ----- -1.907 -0.329 ----- -0.495 RESID 49 (E): -4.905 -0.207 3.052 0.381 0.114 -0.163 DATA CS_STAT_INFO N RMS: 3.006 ppm Count: 45 Average Difference: -0.831 +/- 2.921 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 51 Average Difference: 0.061 +/- 0.298 ppm DATA CS_STAT_INFO C RMS: 1.134 ppm Count: 42 Average Difference: -0.291 +/- 1.110 ppm DATA CS_STAT_INFO CA RMS: 1.467 ppm Count: 46 Average Difference: 0.041 +/- 1.483 ppm DATA CS_STAT_INFO CB RMS: 3.672 ppm Count: 43 Average Difference: -1.133 +/- 3.534 ppm DATA CS_STAT_INFO HN RMS: 0.425 ppm Count: 45 Average Difference: -0.089 +/- 0.421 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.587 120.587 119.948 0.639 RESID 2 (E): HA 4.778 4.778 4.589 0.189 RESID 2 (E): CA 56.919 56.919 56.413 0.506 RESID 2 (E): CB 30.334 30.334 31.736 -1.402 RESID 2 (E): H 8.777 8.777 8.497 0.280 RESID 3 (D): N 121.555 121.555 120.315 1.240 RESID 3 (D): HA 4.543 4.543 4.895 -0.352 RESID 3 (D): H 8.491 8.491 8.195 0.296 RESID 4 (C): N 122.792 122.792 120.728 2.064 RESID 4 (C): HA 4.587 4.587 4.787 -0.200 RESID 4 (C): C 173.506 173.506 172.957 0.549 RESID 4 (C): CA 57.905 57.905 57.274 0.631 RESID 4 (C): CB 38.220 38.220 30.379 7.841 RESID 4 (C): H 8.347 8.347 8.417 -0.070 RESID 5 (V): N 130.233 130.233 123.454 6.779 RESID 5 (V): HA 4.591 4.591 4.381 0.210 RESID 5 (V): C 175.872 175.872 175.410 0.462 RESID 5 (V): CA 61.756 61.756 61.843 -0.087 RESID 5 (V): CB 34.641 34.641 33.849 0.791 RESID 5 (V): H 8.597 8.597 8.295 0.302 RESID 6 (G): N 115.595 115.595 115.129 0.466 RESID 6 (G): C 173.454 173.454 172.846 0.608 RESID 6 (G): CA 45.527 45.527 44.735 0.792 RESID 6 (G): H 8.836 8.836 8.350 0.486 RESID 7 (R): N 124.372 124.372 123.832 0.540 RESID 7 (R): HA 4.637 4.637 4.558 0.079 RESID 7 (R): C 175.190 175.190 174.835 0.355 RESID 7 (R): CA 55.528 55.528 55.524 0.004 RESID 7 (R): CB 32.434 32.434 31.940 0.494 RESID 7 (R): H 8.760 8.760 8.404 0.356 RESID 8 (K): N 126.364 126.364 124.937 1.427 RESID 8 (K): HA 4.435 4.435 4.432 0.003 RESID 8 (K): C 174.455 174.455 175.772 -1.317 RESID 8 (K): CA 55.630 55.630 54.742 0.888 RESID 8 (K): CB 36.088 36.088 34.339 1.749 RESID 8 (K): H 8.497 8.497 8.678 -0.181 RESID 9 (A): N 126.059 126.059 125.309 0.750 RESID 9 (A): HA 4.462 4.462 4.380 0.082 RESID 9 (A): C 176.690 176.690 176.840 -0.150 RESID 9 (A): CA 52.255 52.255 52.041 0.214 RESID 9 (A): CB 17.072 17.072 19.100 -2.028 RESID 9 (A): H 8.339 8.339 8.348 -0.009 RESID 10 (C): N 123.013 123.013 123.819 -0.806 RESID 10 (C): HA 5.070 5.070 4.741 0.329 RESID 10 (C): C 175.913 175.913 173.439 2.474 RESID 10 (C): CA 52.909 52.909 58.946 -6.037 RESID 10 (C): CB 41.080 41.080 29.932 11.148 RESID 10 (C): H 8.103 8.103 8.664 -0.561 RESID 11 (T): N 113.789 113.789 118.959 -5.170 RESID 11 (T): HA 4.510 4.510 4.658 -0.148 RESID 11 (T): C 174.887 174.887 174.073 0.814 RESID 11 (T): CA 61.918 61.918 62.834 -0.916 RESID 11 (T): CB 69.543 69.543 68.451 1.092 RESID 11 (T): H 8.272 8.272 8.441 -0.169 RESID 12 (R): N 120.274 120.274 120.122 0.152 RESID 12 (R): HA 4.451 4.451 4.656 -0.205 RESID 12 (R): C 176.188 176.188 176.043 0.145 RESID 12 (R): CA 55.853 55.853 56.420 -0.567 RESID 12 (R): CB 29.473 29.473 31.712 -2.239 RESID 12 (R): H 8.585 8.585 8.573 0.012 RESID 13 (E): N 122.312 122.312 119.251 3.061 RESID 13 (E): HA 4.206 4.206 4.276 -0.070 RESID 13 (E): C 175.542 175.542 174.031 1.511 RESID 13 (E): CA 57.303 57.303 55.681 1.622 RESID 13 (E): CB 30.201 30.201 30.921 -0.720 RESID 13 (E): H 8.069 8.069 8.086 -0.017 RESID 14 (W): N 126.929 126.929 127.879 -0.950 RESID 14 (W): HA 5.125 5.125 4.831 0.294 RESID 14 (W): C 174.853 174.853 174.463 0.390 RESID 14 (W): CA 56.388 56.388 55.778 0.610 RESID 14 (W): CB 29.804 29.804 29.894 -0.090 RESID 14 (W): H 8.823 8.823 8.564 0.259 RESID 15 (Y): N 129.982 129.982 125.480 4.502 RESID 15 (Y): HA 4.522 4.522 4.769 -0.247 RESID 15 (Y): CB 38.301 38.301 39.156 -0.855 RESID 15 (Y): H 8.949 8.949 7.794 1.155 RESID 16 (P): HA 4.094 4.094 4.911 -0.817 RESID 16 (P): C 177.191 177.191 176.009 1.182 RESID 16 (P): CA 62.523 62.523 61.799 0.724 RESID 16 (P): CB 32.836 32.836 32.488 0.348 RESID 17 (V): N 114.809 114.809 114.997 -0.188 RESID 17 (V): HA 4.184 4.184 4.984 -0.800 RESID 17 (V): C 172.678 172.678 173.707 -1.029 RESID 17 (V): CA 60.249 60.249 58.730 1.518 RESID 17 (V): CB 36.086 36.086 35.636 0.450 RESID 17 (V): H 8.355 8.355 8.849 -0.494 RESID 18 (C): N 123.493 123.493 119.581 3.912 RESID 18 (C): HA 5.217 5.217 5.399 -0.182 RESID 18 (C): C 175.720 175.720 175.210 0.510 RESID 18 (C): CA 53.874 53.874 56.322 -2.448 RESID 18 (C): CB 38.042 38.042 29.236 8.806 RESID 18 (C): H 8.245 8.245 8.179 0.066 RESID 19 (G): N 116.182 116.182 113.789 2.393 RESID 19 (G): C 176.356 176.356 174.773 1.583 RESID 19 (G): CA 45.350 45.350 44.899 0.451 RESID 19 (G): H 9.676 9.676 9.408 0.268 RESID 20 (S): N 119.167 119.167 117.957 1.210 RESID 20 (S): HA 4.147 4.147 4.256 -0.109 RESID 20 (S): C 173.922 173.922 175.323 -1.401 RESID 20 (S): CA 61.110 61.110 60.286 0.824 RESID 20 (S): CB 62.104 62.104 63.107 -1.003 RESID 20 (S): H 9.783 9.783 8.722 1.061 RESID 21 (D): N 120.973 120.973 118.846 2.127 RESID 21 (D): HA 4.512 4.512 4.629 -0.117 RESID 21 (D): C 177.137 177.137 176.540 0.597 RESID 21 (D): CA 53.514 53.514 53.945 -0.431 RESID 21 (D): CB 39.784 39.784 41.024 -1.240 RESID 21 (D): H 8.823 8.823 7.994 0.829 RESID 22 (G): N 109.625 109.625 107.915 1.710 RESID 22 (G): C 173.782 173.782 173.601 0.181 RESID 22 (G): CA 45.916 45.916 45.028 0.888 RESID 22 (G): H 8.448 8.448 8.412 0.036 RESID 23 (V): N 124.643 124.643 120.197 4.446 RESID 23 (V): HA 3.850 3.850 4.400 -0.550 RESID 23 (V): CA 61.747 61.747 59.585 2.162 RESID 23 (V): CB 33.045 33.045 33.910 -0.865 RESID 23 (V): H 7.755 7.755 7.562 0.193 RESID 24 (T): N 124.128 124.128 125.457 -1.329 RESID 24 (T): HA 4.751 4.751 4.492 0.259 RESID 24 (T): C 174.674 174.674 173.655 1.019 RESID 24 (T): CA 62.517 62.517 63.258 -0.741 RESID 24 (T): CB 69.332 69.332 68.794 0.538 RESID 24 (T): H 8.204 8.204 8.338 -0.134 RESID 25 (Y): N 130.525 130.525 128.035 2.490 RESID 25 (Y): HA 4.580 4.580 4.782 -0.202 RESID 25 (Y): C 176.958 176.958 176.557 0.401 RESID 25 (Y): CA 58.112 58.112 56.625 1.487 RESID 25 (Y): CB 40.957 40.957 40.573 0.384 RESID 25 (Y): H 9.528 9.528 9.005 0.523 RESID 26 (S): N 118.275 118.275 117.952 0.323 RESID 26 (S): HA 3.688 3.688 3.738 -0.050 RESID 26 (S): C 172.371 172.371 172.940 -0.569 RESID 26 (S): CA 61.334 61.334 60.876 0.458 RESID 26 (S): CB 63.624 63.624 63.658 -0.034 RESID 26 (S): H 9.300 9.300 9.422 -0.122 RESID 27 (N): N 109.467 109.467 111.343 -1.876 RESID 27 (N): HA 5.456 5.456 5.577 -0.121 RESID 27 (N): CA 51.882 51.882 51.698 0.184 RESID 27 (N): CB 36.669 36.669 38.304 -1.635 RESID 27 (N): H 7.341 7.341 7.385 -0.044 RESID 28 (P): HA 4.225 4.225 4.206 0.019 RESID 28 (P): C 177.600 177.600 178.281 -0.681 RESID 28 (P): CA 65.794 65.794 65.904 -0.110 RESID 28 (P): CB 32.317 32.317 31.504 0.813 RESID 29 (C): N 120.684 120.684 115.847 4.837 RESID 29 (C): HA 4.371 4.371 4.155 0.216 RESID 29 (C): C 177.390 177.390 176.736 0.654 RESID 29 (C): CA 60.240 60.240 61.761 -1.521 RESID 29 (C): CB 36.524 36.524 26.347 10.177 RESID 29 (C): H 8.275 8.275 8.218 0.057 RESID 30 (N): N 122.591 122.591 119.192 3.399 RESID 30 (N): HA 4.515 4.515 4.369 0.146 RESID 30 (N): C 178.484 178.484 177.190 1.294 RESID 30 (N): CA 57.010 57.010 56.678 0.332 RESID 30 (N): CB 39.559 39.559 38.608 0.951 RESID 30 (N): H 8.653 8.653 8.924 -0.271 RESID 31 (F): N 121.793 121.793 120.791 1.002 RESID 31 (F): HA 3.222 3.222 2.863 0.359 RESID 31 (F): C 175.893 175.893 176.989 -1.096 RESID 31 (F): CA 61.887 61.887 60.950 0.937 RESID 31 (F): CB 38.828 38.828 38.941 -0.113 RESID 31 (F): H 7.848 7.848 8.378 -0.530 RESID 32 (S): N 116.875 116.875 115.660 1.215 RESID 32 (S): HA 3.785 3.785 3.818 -0.033 RESID 32 (S): C 175.874 175.874 176.338 -0.464 RESID 32 (S): CA 61.991 61.991 62.098 -0.107 RESID 32 (S): CB 62.697 62.697 63.211 -0.514 RESID 32 (S): H 8.661 8.661 8.623 0.038 RESID 33 (A): N 122.924 122.924 123.388 -0.464 RESID 33 (A): HA 3.877 3.877 4.015 -0.138 RESID 33 (A): C 178.824 178.824 179.470 -0.646 RESID 33 (A): CA 55.115 55.115 55.192 -0.077 RESID 33 (A): CB 18.889 18.889 18.069 0.820 RESID 33 (A): H 7.977 7.977 8.340 -0.363 RESID 34 (Q): N 119.261 119.261 118.672 0.589 RESID 34 (Q): HA 3.595 3.595 3.981 -0.386 RESID 34 (Q): C 178.745 178.745 178.280 0.465 RESID 34 (Q): CA 58.880 58.880 58.392 0.488 RESID 34 (Q): CB 27.349 27.349 28.320 -0.970 RESID 34 (Q): H 7.177 7.177 8.179 -1.002 RESID 35 (Q): N 122.346 122.346 117.949 4.397 RESID 35 (Q): HA 4.008 4.008 3.902 0.106 RESID 35 (Q): C 176.948 176.948 177.508 -0.560 RESID 35 (Q): CA 57.174 57.174 57.920 -0.746 RESID 35 (Q): CB 29.865 29.865 28.370 1.495 RESID 35 (Q): H 7.716 7.716 7.559 0.157 RESID 36 (E): N 114.288 114.288 117.157 -2.869 RESID 36 (E): HA 3.891 3.891 3.999 -0.108 RESID 36 (E): C 179.191 179.191 178.265 0.926 RESID 36 (E): CA 58.444 58.444 58.286 0.158 RESID 36 (E): CB 30.860 30.860 29.341 1.519 RESID 36 (E): H 8.239 8.239 8.118 0.121 RESID 37 (Q): N 112.767 112.767 117.604 -4.837 RESID 37 (Q): HA 4.382 4.382 4.381 0.001 RESID 37 (Q): C 177.125 177.125 176.709 0.416 RESID 37 (Q): CA 56.848 56.848 57.690 -0.842 RESID 37 (Q): CB 30.442 30.442 29.709 0.733 RESID 37 (Q): H 7.644 7.644 7.698 -0.054 RESID 38 (C): N 115.172 115.172 114.618 0.554 RESID 38 (C): HA 5.033 5.033 4.751 0.282 RESID 38 (C): C 174.561 174.561 174.704 -0.143 RESID 38 (C): CA 54.813 54.813 58.373 -3.560 RESID 38 (C): CB 41.981 41.981 29.032 12.949 RESID 38 (C): H 7.704 7.704 8.011 -0.307 RESID 39 (D): N 118.112 118.112 120.577 -2.465 RESID 39 (D): HA 5.035 5.035 5.090 -0.055 RESID 39 (D): CA 51.652 51.652 50.719 0.933 RESID 39 (D): CB 41.995 41.995 41.897 0.098 RESID 39 (D): H 7.824 7.824 7.895 -0.071 RESID 40 (P): HA 4.682 4.682 4.258 0.424 RESID 40 (P): C 177.751 177.751 176.824 0.927 RESID 40 (P): CA 63.531 63.531 63.998 -0.467 RESID 40 (P): CB 32.479 32.479 32.120 0.359 RESID 41 (N): N 114.538 114.538 115.961 -1.423 RESID 41 (N): HA 4.710 4.710 4.818 -0.108 RESID 41 (N): C 175.877 175.877 175.239 0.638 RESID 41 (N): CA 53.533 53.533 53.191 0.342 RESID 41 (N): CB 39.317 39.317 39.296 0.021 RESID 41 (N): H 8.183 8.183 7.830 0.353 RESID 42 (I): N 117.609 117.609 118.135 -0.526 RESID 42 (I): HA 4.188 4.188 4.421 -0.233 RESID 42 (I): C 174.947 174.947 174.813 0.134 RESID 42 (I): CA 62.863 62.863 60.335 2.528 RESID 42 (I): CB 39.653 39.653 39.343 0.310 RESID 42 (I): H 7.260 7.260 7.203 0.057 RESID 43 (T): N 114.448 114.448 116.732 -2.284 RESID 43 (T): HA 4.814 4.814 4.848 -0.034 RESID 43 (T): C 173.737 173.737 174.121 -0.384 RESID 43 (T): CA 60.118 60.118 59.966 0.152 RESID 43 (T): CB 72.559 72.559 70.847 1.712 RESID 43 (T): H 8.828 8.828 8.183 0.645 RESID 44 (I): N 121.256 121.256 121.740 -0.484 RESID 44 (I): HA 3.475 3.475 3.868 -0.393 RESID 44 (I): C 176.400 176.400 176.387 0.013 RESID 44 (I): CA 62.849 62.849 62.025 0.824 RESID 44 (I): CB 37.712 37.712 37.461 0.252 RESID 44 (I): H 8.487 8.487 8.309 0.178 RESID 45 (A): N 140.640 140.640 132.416 8.224 RESID 45 (A): HA 4.210 4.210 4.259 -0.049 RESID 45 (A): C 178.725 178.725 177.311 1.414 RESID 45 (A): CA 54.537 54.537 53.743 0.794 RESID 45 (A): CB 19.216 19.216 19.849 -0.633 RESID 45 (A): H 9.195 9.195 8.988 0.207 RESID 46 (H): N 106.909 106.909 109.798 -2.889 RESID 46 (H): HA 4.608 4.608 4.716 -0.108 RESID 46 (H): C 173.062 173.062 173.029 0.033 RESID 46 (H): CA 54.573 54.573 54.567 0.006 RESID 46 (H): CB 29.351 29.351 30.422 -1.071 RESID 46 (H): H 7.240 7.240 7.279 -0.039 RESID 47 (M): N 119.326 119.326 121.609 -2.283 RESID 47 (M): HA 4.655 4.655 4.175 0.480 RESID 47 (M): C 179.036 179.036 177.034 2.002 RESID 47 (M): CA 54.965 54.965 55.675 -0.710 RESID 47 (M): CB 31.458 31.458 32.852 -1.394 RESID 47 (M): H 9.092 9.092 8.495 0.597 RESID 48 (G): N 114.963 114.963 114.012 0.951 RESID 48 (G): C 170.539 170.539 173.233 -2.694 RESID 48 (G): CA 44.288 44.288 44.219 0.069 RESID 48 (G): H 8.162 8.162 8.635 -0.473 RESID 49 (E): N 113.303 113.303 120.380 -7.077 RESID 49 (E): HA 3.971 3.971 3.985 -0.014 RESID 49 (E): C 178.243 178.243 176.802 1.441 RESID 49 (E): CA 56.770 56.770 57.062 -0.292 RESID 49 (E): CB 30.475 30.475 30.512 -0.037 RESID 49 (E): H 8.225 8.225 8.571 -0.346 N HA C CA CB H RESID 3 (D): 1.240 -0.352 ----- ----- ----- 0.296 RESID 4 (C): 2.064 -0.200 0.549 0.631 7.841 -0.070 RESID 5 (V): 6.779 0.210 0.462 -0.087 0.791 0.302 RESID 6 (G): 0.466 ----- 0.608 0.792 ----- 0.486 RESID 7 (R): 0.540 0.079 0.355 0.004 0.494 0.356 RESID 8 (K): 1.427 0.003 -1.317 0.888 1.749 -0.181 RESID 9 (A): 0.750 0.082 -0.150 0.214 -2.028 -0.009 RESID 10 (C): -0.806 0.329 2.474 -6.037 11.148 -0.561 RESID 11 (T): -5.170 -0.148 0.814 -0.916 1.092 -0.169 RESID 12 (R): 0.152 -0.205 0.145 -0.567 -2.239 0.012 RESID 13 (E): 3.061 -0.070 1.511 1.622 -0.720 -0.017 RESID 14 (W): -0.950 0.294 0.390 0.610 -0.090 0.259 RESID 15 (Y): 4.502 -0.247 ----- ----- -0.855 1.155 RESID 16 (P): ----- -0.817 1.182 0.724 0.348 ----- RESID 17 (V): -0.188 -0.800 -1.029 1.518 0.450 -0.494 RESID 18 (C): 3.912 -0.182 0.510 -2.448 8.806 0.066 RESID 19 (G): 2.393 ----- 1.583 0.451 ----- 0.268 RESID 20 (S): 1.210 -0.109 -1.401 0.824 -1.003 1.061 RESID 21 (D): 2.127 -0.117 0.597 -0.431 -1.240 0.829 RESID 22 (G): 1.710 ----- 0.181 0.888 ----- 0.036 RESID 23 (V): 4.446 -0.550 ----- 2.162 -0.865 0.193 RESID 24 (T): -1.329 0.259 1.019 -0.741 0.538 -0.134 RESID 25 (Y): 2.490 -0.202 0.401 1.487 0.384 0.523 RESID 26 (S): 0.323 -0.050 -0.569 0.458 -0.034 -0.122 RESID 27 (N): -1.876 -0.121 ----- 0.184 -1.635 -0.044 RESID 28 (P): ----- 0.019 -0.681 -0.110 0.813 ----- RESID 29 (C): 4.837 0.216 0.654 -1.521 10.177 0.057 RESID 30 (N): 3.399 0.146 1.294 0.332 0.951 -0.271 RESID 31 (F): 1.002 0.359 -1.096 0.937 -0.113 -0.530 RESID 32 (S): 1.215 -0.033 -0.464 -0.107 -0.514 0.038 RESID 33 (A): -0.464 -0.138 -0.646 -0.077 0.820 -0.363 RESID 34 (Q): 0.589 -0.386 0.465 0.488 -0.970 -1.002 RESID 35 (Q): 4.397 0.106 -0.560 -0.746 1.495 0.157 RESID 36 (E): -2.869 -0.108 0.926 0.158 1.519 0.121 RESID 37 (Q): -4.837 0.001 0.416 -0.842 0.733 -0.054 RESID 38 (C): 0.554 0.282 -0.143 -3.560 12.949 -0.307 RESID 39 (D): -2.465 -0.055 ----- 0.933 0.098 -0.071 RESID 40 (P): ----- 0.424 0.927 -0.467 0.359 ----- RESID 41 (N): -1.423 -0.108 0.638 0.342 0.021 0.353 RESID 42 (I): -0.526 -0.233 0.134 2.528 0.310 0.057 RESID 43 (T): -2.284 -0.034 -0.384 0.152 1.712 0.645 RESID 44 (I): -0.484 -0.393 0.013 0.824 0.252 0.178 RESID 45 (A): 8.224 -0.049 1.414 0.794 -0.633 0.207 RESID 46 (H): -2.889 -0.108 0.033 0.006 -1.071 -0.039 RESID 47 (M): -2.283 0.480 2.002 -0.710 -1.394 0.597 RESID 48 (G): 0.951 ----- -2.694 0.069 ----- -0.473 RESID 49 (E): -7.077 -0.014 1.441 -0.292 -0.037 -0.346 DATA CS_STAT_INFO N RMS: 3.018 ppm Count: 45 Average Difference: -0.611 +/- 2.989 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 51 Average Difference: 0.045 +/- 0.317 ppm DATA CS_STAT_INFO C RMS: 1.022 ppm Count: 42 Average Difference: -0.286 +/- 0.993 ppm DATA CS_STAT_INFO CA RMS: 1.384 ppm Count: 46 Average Difference: -0.041 +/- 1.399 ppm DATA CS_STAT_INFO CB RMS: 3.654 ppm Count: 43 Average Difference: -1.140 +/- 3.512 ppm DATA CS_STAT_INFO HN RMS: 0.417 ppm Count: 45 Average Difference: -0.073 +/- 0.416 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.587 120.587 119.827 0.760 RESID 2 (E): HA 4.778 4.778 4.941 -0.163 RESID 2 (E): CA 56.919 56.919 56.623 0.296 RESID 2 (E): CB 30.334 30.334 30.896 -0.562 RESID 2 (E): H 8.777 8.777 8.460 0.317 RESID 3 (D): N 121.555 121.555 121.032 0.523 RESID 3 (D): HA 4.543 4.543 4.762 -0.219 RESID 3 (D): H 8.491 8.491 8.020 0.471 RESID 4 (C): N 122.792 122.792 120.932 1.860 RESID 4 (C): HA 4.587 4.587 4.802 -0.215 RESID 4 (C): C 173.506 173.506 172.759 0.747 RESID 4 (C): CA 57.905 57.905 57.507 0.398 RESID 4 (C): CB 38.220 38.220 30.624 7.596 RESID 4 (C): H 8.347 8.347 8.412 -0.065 RESID 5 (V): N 130.233 130.233 124.119 6.114 RESID 5 (V): HA 4.591 4.591 4.296 0.295 RESID 5 (V): C 175.872 175.872 175.562 0.310 RESID 5 (V): CA 61.756 61.756 61.621 0.135 RESID 5 (V): CB 34.641 34.641 33.450 1.190 RESID 5 (V): H 8.597 8.597 8.185 0.412 RESID 6 (G): N 115.595 115.595 115.328 0.267 RESID 6 (G): C 173.454 173.454 172.384 1.070 RESID 6 (G): CA 45.527 45.527 44.833 0.694 RESID 6 (G): H 8.836 8.836 8.603 0.233 RESID 7 (R): N 124.372 124.372 123.195 1.177 RESID 7 (R): HA 4.637 4.637 5.584 -0.947 RESID 7 (R): C 175.190 175.190 175.224 -0.034 RESID 7 (R): CA 55.528 55.528 54.571 0.957 RESID 7 (R): CB 32.434 32.434 32.985 -0.551 RESID 7 (R): H 8.760 8.760 8.328 0.432 RESID 8 (K): N 126.364 126.364 124.155 2.209 RESID 8 (K): HA 4.435 4.435 4.608 -0.173 RESID 8 (K): C 174.455 174.455 175.397 -0.942 RESID 8 (K): CA 55.630 55.630 54.297 1.333 RESID 8 (K): CB 36.088 36.088 33.584 2.504 RESID 8 (K): H 8.497 8.497 8.981 -0.484 RESID 9 (A): N 126.059 126.059 126.819 -0.760 RESID 9 (A): HA 4.462 4.462 4.353 0.109 RESID 9 (A): C 176.690 176.690 177.119 -0.429 RESID 9 (A): CA 52.255 52.255 52.123 0.132 RESID 9 (A): CB 17.072 17.072 19.071 -1.999 RESID 9 (A): H 8.339 8.339 8.387 -0.048 RESID 10 (C): N 123.013 123.013 123.468 -0.455 RESID 10 (C): HA 5.070 5.070 4.761 0.309 RESID 10 (C): C 175.913 175.913 173.756 2.157 RESID 10 (C): CA 52.909 52.909 58.600 -5.691 RESID 10 (C): CB 41.080 41.080 29.943 11.137 RESID 10 (C): H 8.103 8.103 8.599 -0.496 RESID 11 (T): N 113.789 113.789 119.542 -5.753 RESID 11 (T): HA 4.510 4.510 4.678 -0.168 RESID 11 (T): C 174.887 174.887 174.488 0.399 RESID 11 (T): CA 61.918 61.918 62.143 -0.225 RESID 11 (T): CB 69.543 69.543 68.464 1.079 RESID 11 (T): H 8.272 8.272 8.395 -0.123 RESID 12 (R): N 120.274 120.274 121.170 -0.896 RESID 12 (R): HA 4.451 4.451 4.544 -0.093 RESID 12 (R): C 176.188 176.188 176.303 -0.115 RESID 12 (R): CA 55.853 55.853 57.015 -1.162 RESID 12 (R): CB 29.473 29.473 31.543 -2.070 RESID 12 (R): H 8.585 8.585 8.738 -0.153 RESID 13 (E): N 122.312 122.312 118.781 3.531 RESID 13 (E): HA 4.206 4.206 4.480 -0.274 RESID 13 (E): C 175.542 175.542 174.200 1.342 RESID 13 (E): CA 57.303 57.303 55.622 1.681 RESID 13 (E): CB 30.201 30.201 31.798 -1.597 RESID 13 (E): H 8.069 8.069 8.077 -0.008 RESID 14 (W): N 126.929 126.929 126.928 0.001 RESID 14 (W): HA 5.125 5.125 4.972 0.153 RESID 14 (W): C 174.853 174.853 174.451 0.402 RESID 14 (W): CA 56.388 56.388 56.190 0.198 RESID 14 (W): CB 29.804 29.804 29.890 -0.086 RESID 14 (W): H 8.823 8.823 8.897 -0.074 RESID 15 (Y): N 129.982 129.982 125.737 4.245 RESID 15 (Y): HA 4.522 4.522 4.763 -0.241 RESID 15 (Y): CB 38.301 38.301 39.721 -1.420 RESID 15 (Y): H 8.949 8.949 7.981 0.968 RESID 16 (P): HA 4.094 4.094 4.797 -0.703 RESID 16 (P): C 177.191 177.191 175.969 1.222 RESID 16 (P): CA 62.523 62.523 61.917 0.606 RESID 16 (P): CB 32.836 32.836 32.275 0.561 RESID 17 (V): N 114.809 114.809 115.424 -0.615 RESID 17 (V): HA 4.184 4.184 4.921 -0.737 RESID 17 (V): C 172.678 172.678 173.641 -0.963 RESID 17 (V): CA 60.249 60.249 58.777 1.472 RESID 17 (V): CB 36.086 36.086 35.520 0.566 RESID 17 (V): H 8.355 8.355 8.727 -0.372 RESID 18 (C): N 123.493 123.493 119.086 4.407 RESID 18 (C): HA 5.217 5.217 5.478 -0.261 RESID 18 (C): C 175.720 175.720 174.979 0.741 RESID 18 (C): CA 53.874 53.874 56.515 -2.641 RESID 18 (C): CB 38.042 38.042 29.771 8.271 RESID 18 (C): H 8.245 8.245 8.311 -0.066 RESID 19 (G): N 116.182 116.182 113.076 3.106 RESID 19 (G): C 176.356 176.356 174.905 1.451 RESID 19 (G): CA 45.350 45.350 44.707 0.643 RESID 19 (G): H 9.676 9.676 9.508 0.168 RESID 20 (S): N 119.167 119.167 118.072 1.095 RESID 20 (S): HA 4.147 4.147 4.252 -0.105 RESID 20 (S): C 173.922 173.922 175.285 -1.363 RESID 20 (S): CA 61.110 61.110 60.772 0.338 RESID 20 (S): CB 62.104 62.104 63.182 -1.078 RESID 20 (S): H 9.783 9.783 8.823 0.960 RESID 21 (D): N 120.973 120.973 118.902 2.071 RESID 21 (D): HA 4.512 4.512 4.636 -0.124 RESID 21 (D): C 177.137 177.137 176.406 0.731 RESID 21 (D): CA 53.514 53.514 54.127 -0.613 RESID 21 (D): CB 39.784 39.784 41.139 -1.355 RESID 21 (D): H 8.823 8.823 8.055 0.768 RESID 22 (G): N 109.625 109.625 107.339 2.286 RESID 22 (G): C 173.782 173.782 173.740 0.042 RESID 22 (G): CA 45.916 45.916 45.094 0.822 RESID 22 (G): H 8.448 8.448 8.387 0.061 RESID 23 (V): N 124.643 124.643 119.519 5.124 RESID 23 (V): HA 3.850 3.850 4.422 -0.572 RESID 23 (V): CA 61.747 61.747 59.668 2.079 RESID 23 (V): CB 33.045 33.045 34.727 -1.682 RESID 23 (V): H 7.755 7.755 7.542 0.213 RESID 24 (T): N 124.128 124.128 125.332 -1.204 RESID 24 (T): HA 4.751 4.751 4.404 0.347 RESID 24 (T): C 174.674 174.674 173.593 1.081 RESID 24 (T): CA 62.517 62.517 63.464 -0.947 RESID 24 (T): CB 69.332 69.332 68.938 0.394 RESID 24 (T): H 8.204 8.204 8.214 -0.010 RESID 25 (Y): N 130.525 130.525 127.014 3.511 RESID 25 (Y): HA 4.580 4.580 4.592 -0.012 RESID 25 (Y): C 176.958 176.958 176.139 0.819 RESID 25 (Y): CA 58.112 58.112 57.087 1.025 RESID 25 (Y): CB 40.957 40.957 41.103 -0.146 RESID 25 (Y): H 9.528 9.528 9.007 0.521 RESID 26 (S): N 118.275 118.275 118.538 -0.263 RESID 26 (S): HA 3.688 3.688 3.693 -0.005 RESID 26 (S): C 172.371 172.371 172.743 -0.372 RESID 26 (S): CA 61.334 61.334 61.412 -0.078 RESID 26 (S): CB 63.624 63.624 63.827 -0.203 RESID 26 (S): H 9.300 9.300 8.563 0.737 RESID 27 (N): N 109.467 109.467 110.794 -1.327 RESID 27 (N): HA 5.456 5.456 5.611 -0.155 RESID 27 (N): CA 51.882 51.882 51.861 0.021 RESID 27 (N): CB 36.669 36.669 38.604 -1.935 RESID 27 (N): H 7.341 7.341 7.459 -0.118 RESID 28 (P): HA 4.225 4.225 4.194 0.031 RESID 28 (P): C 177.600 177.600 178.352 -0.752 RESID 28 (P): CA 65.794 65.794 66.028 -0.234 RESID 28 (P): CB 32.317 32.317 31.454 0.863 RESID 29 (C): N 120.684 120.684 117.036 3.648 RESID 29 (C): HA 4.371 4.371 4.113 0.258 RESID 29 (C): C 177.390 177.390 176.655 0.735 RESID 29 (C): CA 60.240 60.240 62.108 -1.868 RESID 29 (C): CB 36.524 36.524 26.450 10.074 RESID 29 (C): H 8.275 8.275 8.402 -0.127 RESID 30 (N): N 122.591 122.591 119.161 3.430 RESID 30 (N): HA 4.515 4.515 4.454 0.061 RESID 30 (N): C 178.484 178.484 177.265 1.219 RESID 30 (N): CA 57.010 57.010 56.479 0.531 RESID 30 (N): CB 39.559 39.559 38.834 0.724 RESID 30 (N): H 8.653 8.653 8.914 -0.261 RESID 31 (F): N 121.793 121.793 119.970 1.823 RESID 31 (F): HA 3.222 3.222 3.217 0.005 RESID 31 (F): C 175.893 175.893 177.124 -1.231 RESID 31 (F): CA 61.887 61.887 60.974 0.913 RESID 31 (F): CB 38.828 38.828 38.901 -0.073 RESID 31 (F): H 7.848 7.848 7.980 -0.132 RESID 32 (S): N 116.875 116.875 115.625 1.250 RESID 32 (S): HA 3.785 3.785 3.930 -0.145 RESID 32 (S): C 175.874 175.874 176.187 -0.313 RESID 32 (S): CA 61.991 61.991 61.802 0.189 RESID 32 (S): CB 62.697 62.697 63.028 -0.331 RESID 32 (S): H 8.661 8.661 8.855 -0.194 RESID 33 (A): N 122.924 122.924 123.061 -0.137 RESID 33 (A): HA 3.877 3.877 4.239 -0.362 RESID 33 (A): C 178.824 178.824 179.307 -0.483 RESID 33 (A): CA 55.115 55.115 55.218 -0.103 RESID 33 (A): CB 18.889 18.889 18.231 0.658 RESID 33 (A): H 7.977 7.977 8.121 -0.144 RESID 34 (Q): N 119.261 119.261 118.688 0.573 RESID 34 (Q): HA 3.595 3.595 3.933 -0.338 RESID 34 (Q): C 178.745 178.745 178.213 0.532 RESID 34 (Q): CA 58.880 58.880 58.601 0.279 RESID 34 (Q): CB 27.349 27.349 28.651 -1.302 RESID 34 (Q): H 7.177 7.177 7.867 -0.690 RESID 35 (Q): N 122.346 122.346 118.433 3.913 RESID 35 (Q): HA 4.008 4.008 3.992 0.016 RESID 35 (Q): C 176.948 176.948 177.554 -0.606 RESID 35 (Q): CA 57.174 57.174 57.757 -0.583 RESID 35 (Q): CB 29.865 29.865 28.297 1.568 RESID 35 (Q): H 7.716 7.716 7.634 0.082 RESID 36 (E): N 114.288 114.288 117.139 -2.851 RESID 36 (E): HA 3.891 3.891 4.012 -0.121 RESID 36 (E): C 179.191 179.191 178.356 0.835 RESID 36 (E): CA 58.444 58.444 58.254 0.190 RESID 36 (E): CB 30.860 30.860 29.382 1.478 RESID 36 (E): H 8.239 8.239 8.087 0.152 RESID 37 (Q): N 112.767 112.767 115.874 -3.107 RESID 37 (Q): HA 4.382 4.382 4.345 0.037 RESID 37 (Q): C 177.125 177.125 176.604 0.521 RESID 37 (Q): CA 56.848 56.848 58.510 -1.662 RESID 37 (Q): CB 30.442 30.442 30.421 0.021 RESID 37 (Q): H 7.644 7.644 7.845 -0.201 RESID 38 (C): N 115.172 115.172 115.669 -0.497 RESID 38 (C): HA 5.033 5.033 5.134 -0.101 RESID 38 (C): C 174.561 174.561 174.616 -0.055 RESID 38 (C): CA 54.813 54.813 58.421 -3.608 RESID 38 (C): CB 41.981 41.981 30.258 11.723 RESID 38 (C): H 7.704 7.704 8.110 -0.406 RESID 39 (D): N 118.112 118.112 120.282 -2.170 RESID 39 (D): HA 5.035 5.035 5.099 -0.064 RESID 39 (D): CA 51.652 51.652 51.834 -0.182 RESID 39 (D): CB 41.995 41.995 41.480 0.514 RESID 39 (D): H 7.824 7.824 7.819 0.005 RESID 40 (P): HA 4.682 4.682 4.340 0.342 RESID 40 (P): C 177.751 177.751 176.783 0.968 RESID 40 (P): CA 63.531 63.531 63.889 -0.358 RESID 40 (P): CB 32.479 32.479 32.182 0.297 RESID 41 (N): N 114.538 114.538 114.618 -0.080 RESID 41 (N): HA 4.710 4.710 4.658 0.052 RESID 41 (N): C 175.877 175.877 175.512 0.365 RESID 41 (N): CA 53.533 53.533 53.464 0.069 RESID 41 (N): CB 39.317 39.317 38.725 0.592 RESID 41 (N): H 8.183 8.183 8.230 -0.047 RESID 42 (I): N 117.609 117.609 116.769 0.840 RESID 42 (I): HA 4.188 4.188 4.436 -0.248 RESID 42 (I): C 174.947 174.947 174.560 0.387 RESID 42 (I): CA 62.863 62.863 60.339 2.524 RESID 42 (I): CB 39.653 39.653 39.595 0.058 RESID 42 (I): H 7.260 7.260 7.288 -0.028 RESID 43 (T): N 114.448 114.448 113.650 0.798 RESID 43 (T): HA 4.814 4.814 4.867 -0.053 RESID 43 (T): C 173.737 173.737 174.579 -0.842 RESID 43 (T): CA 60.118 60.118 59.093 1.025 RESID 43 (T): CB 72.559 72.559 71.337 1.222 RESID 43 (T): H 8.828 8.828 8.050 0.778 RESID 44 (I): N 121.256 121.256 120.978 0.278 RESID 44 (I): HA 3.475 3.475 3.527 -0.052 RESID 44 (I): C 176.400 176.400 176.270 0.130 RESID 44 (I): CA 62.849 62.849 62.363 0.486 RESID 44 (I): CB 37.712 37.712 37.261 0.451 RESID 44 (I): H 8.487 8.487 8.417 0.070 RESID 45 (A): N 140.640 140.640 132.027 8.613 RESID 45 (A): HA 4.210 4.210 4.279 -0.069 RESID 45 (A): C 178.725 178.725 177.364 1.361 RESID 45 (A): CA 54.537 54.537 53.542 0.995 RESID 45 (A): CB 19.216 19.216 20.182 -0.966 RESID 45 (A): H 9.195 9.195 8.843 0.352 RESID 46 (H): N 106.909 106.909 109.929 -3.020 RESID 46 (H): HA 4.608 4.608 4.715 -0.107 RESID 46 (H): C 173.062 173.062 173.258 -0.196 RESID 46 (H): CA 54.573 54.573 54.637 -0.064 RESID 46 (H): CB 29.351 29.351 29.983 -0.632 RESID 46 (H): H 7.240 7.240 7.351 -0.111 RESID 47 (M): N 119.326 119.326 119.829 -0.503 RESID 47 (M): HA 4.655 4.655 4.240 0.415 RESID 47 (M): C 179.036 179.036 177.495 1.541 RESID 47 (M): CA 54.965 54.965 55.150 -0.185 RESID 47 (M): CB 31.458 31.458 32.361 -0.903 RESID 47 (M): H 9.092 9.092 8.495 0.597 RESID 48 (G): N 114.963 114.963 110.142 4.821 RESID 48 (G): C 170.539 170.539 172.970 -2.431 RESID 48 (G): CA 44.288 44.288 44.248 0.040 RESID 48 (G): H 8.162 8.162 8.579 -0.417 RESID 49 (E): N 113.303 113.303 119.511 -6.208 RESID 49 (E): HA 3.971 3.971 4.051 -0.080 RESID 49 (E): C 178.243 178.243 176.256 1.987 RESID 49 (E): CA 56.770 56.770 55.985 0.785 RESID 49 (E): CB 30.475 30.475 30.546 -0.071 RESID 49 (E): H 8.225 8.225 8.401 -0.176 N HA C CA CB H RESID 3 (D): 0.523 -0.219 ----- ----- ----- 0.471 RESID 4 (C): 1.860 -0.215 0.747 0.398 7.596 -0.065 RESID 5 (V): 6.114 0.295 0.310 0.135 1.190 0.412 RESID 6 (G): 0.267 ----- 1.070 0.694 ----- 0.233 RESID 7 (R): 1.177 -0.947 -0.034 0.957 -0.551 0.432 RESID 8 (K): 2.209 -0.173 -0.942 1.333 2.504 -0.484 RESID 9 (A): -0.760 0.109 -0.429 0.132 -1.999 -0.048 RESID 10 (C): -0.455 0.309 2.157 -5.691 11.137 -0.496 RESID 11 (T): -5.753 -0.168 0.399 -0.225 1.079 -0.123 RESID 12 (R): -0.896 -0.093 -0.115 -1.162 -2.070 -0.153 RESID 13 (E): 3.531 -0.274 1.342 1.681 -1.597 -0.008 RESID 14 (W): 0.001 0.153 0.402 0.198 -0.086 -0.074 RESID 15 (Y): 4.245 -0.241 ----- ----- -1.420 0.968 RESID 16 (P): ----- -0.703 1.222 0.606 0.561 ----- RESID 17 (V): -0.615 -0.737 -0.963 1.472 0.566 -0.372 RESID 18 (C): 4.407 -0.261 0.741 -2.641 8.271 -0.066 RESID 19 (G): 3.106 ----- 1.451 0.643 ----- 0.168 RESID 20 (S): 1.095 -0.105 -1.363 0.338 -1.078 0.960 RESID 21 (D): 2.071 -0.124 0.731 -0.613 -1.355 0.768 RESID 22 (G): 2.286 ----- 0.042 0.822 ----- 0.061 RESID 23 (V): 5.124 -0.572 ----- 2.079 -1.682 0.213 RESID 24 (T): -1.204 0.347 1.081 -0.947 0.394 -0.010 RESID 25 (Y): 3.511 -0.012 0.819 1.025 -0.146 0.521 RESID 26 (S): -0.263 -0.005 -0.372 -0.078 -0.203 0.737 RESID 27 (N): -1.327 -0.155 ----- 0.021 -1.935 -0.118 RESID 28 (P): ----- 0.031 -0.752 -0.234 0.863 ----- RESID 29 (C): 3.648 0.258 0.735 -1.868 10.074 -0.127 RESID 30 (N): 3.430 0.061 1.219 0.531 0.724 -0.261 RESID 31 (F): 1.823 0.005 -1.231 0.913 -0.073 -0.132 RESID 32 (S): 1.250 -0.145 -0.313 0.189 -0.331 -0.194 RESID 33 (A): -0.137 -0.362 -0.483 -0.103 0.658 -0.144 RESID 34 (Q): 0.573 -0.338 0.532 0.279 -1.302 -0.690 RESID 35 (Q): 3.913 0.016 -0.606 -0.583 1.568 0.082 RESID 36 (E): -2.851 -0.121 0.835 0.190 1.478 0.152 RESID 37 (Q): -3.107 0.037 0.521 -1.662 0.021 -0.201 RESID 38 (C): -0.497 -0.101 -0.055 -3.608 11.723 -0.406 RESID 39 (D): -2.170 -0.064 ----- -0.182 0.514 0.005 RESID 40 (P): ----- 0.342 0.968 -0.358 0.297 ----- RESID 41 (N): -0.080 0.052 0.365 0.069 0.592 -0.047 RESID 42 (I): 0.840 -0.248 0.387 2.524 0.058 -0.028 RESID 43 (T): 0.798 -0.053 -0.842 1.025 1.222 0.778 RESID 44 (I): 0.278 -0.052 0.130 0.486 0.451 0.070 RESID 45 (A): 8.613 -0.069 1.361 0.995 -0.966 0.352 RESID 46 (H): -3.020 -0.107 -0.196 -0.064 -0.632 -0.111 RESID 47 (M): -0.503 0.415 1.541 -0.185 -0.903 0.597 RESID 48 (G): 4.821 ----- -2.431 0.040 ----- -0.417 RESID 49 (E): -6.208 -0.080 1.987 0.785 -0.071 -0.176 DATA CS_STAT_INFO N RMS: 3.020 ppm Count: 45 Average Difference: -0.943 +/- 2.901 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 51 Average Difference: 0.080 +/- 0.310 ppm DATA CS_STAT_INFO C RMS: 0.991 ppm Count: 42 Average Difference: -0.285 +/- 0.961 ppm DATA CS_STAT_INFO CA RMS: 1.382 ppm Count: 46 Average Difference: -0.014 +/- 1.397 ppm DATA CS_STAT_INFO CB RMS: 3.526 ppm Count: 43 Average Difference: -1.037 +/- 3.410 ppm DATA CS_STAT_INFO HN RMS: 0.393 ppm Count: 45 Average Difference: -0.074 +/- 0.390 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.587 120.587 118.744 1.843 RESID 2 (E): HA 4.778 4.778 4.001 0.777 RESID 2 (E): CA 56.919 56.919 58.758 -1.839 RESID 2 (E): CB 30.334 30.334 28.838 1.496 RESID 2 (E): H 8.777 8.777 8.491 0.286 RESID 3 (D): N 121.555 121.555 121.813 -0.258 RESID 3 (D): HA 4.543 4.543 4.945 -0.402 RESID 3 (D): H 8.491 8.491 8.061 0.430 RESID 4 (C): N 122.792 122.792 121.083 1.709 RESID 4 (C): HA 4.587 4.587 4.686 -0.099 RESID 4 (C): C 173.506 173.506 173.314 0.192 RESID 4 (C): CA 57.905 57.905 57.347 0.558 RESID 4 (C): CB 38.220 38.220 29.455 8.765 RESID 4 (C): H 8.347 8.347 8.383 -0.036 RESID 5 (V): N 130.233 130.233 125.644 4.589 RESID 5 (V): HA 4.591 4.591 4.294 0.297 RESID 5 (V): C 175.872 175.872 176.738 -0.866 RESID 5 (V): CA 61.756 61.756 61.483 0.273 RESID 5 (V): CB 34.641 34.641 33.018 1.623 RESID 5 (V): H 8.597 8.597 8.516 0.081 RESID 6 (G): N 115.595 115.595 116.643 -1.048 RESID 6 (G): C 173.454 173.454 172.326 1.128 RESID 6 (G): CA 45.527 45.527 44.876 0.651 RESID 6 (G): H 8.836 8.836 8.223 0.613 RESID 7 (R): N 124.372 124.372 122.829 1.543 RESID 7 (R): HA 4.637 4.637 4.728 -0.091 RESID 7 (R): C 175.190 175.190 174.214 0.976 RESID 7 (R): CA 55.528 55.528 54.847 0.681 RESID 7 (R): CB 32.434 32.434 32.457 -0.023 RESID 7 (R): H 8.760 8.760 8.298 0.462 RESID 8 (K): N 126.364 126.364 124.259 2.105 RESID 8 (K): HA 4.435 4.435 4.496 -0.061 RESID 8 (K): C 174.455 174.455 175.355 -0.900 RESID 8 (K): CA 55.630 55.630 54.808 0.822 RESID 8 (K): CB 36.088 36.088 33.989 2.099 RESID 8 (K): H 8.497 8.497 8.540 -0.043 RESID 9 (A): N 126.059 126.059 126.334 -0.275 RESID 9 (A): HA 4.462 4.462 4.555 -0.093 RESID 9 (A): C 176.690 176.690 177.176 -0.486 RESID 9 (A): CA 52.255 52.255 51.867 0.388 RESID 9 (A): CB 17.072 17.072 19.355 -2.283 RESID 9 (A): H 8.339 8.339 8.344 -0.005 RESID 10 (C): N 123.013 123.013 124.543 -1.530 RESID 10 (C): HA 5.070 5.070 4.750 0.320 RESID 10 (C): C 175.913 175.913 173.812 2.101 RESID 10 (C): CA 52.909 52.909 58.501 -5.592 RESID 10 (C): CB 41.080 41.080 29.558 11.522 RESID 10 (C): H 8.103 8.103 8.616 -0.513 RESID 11 (T): N 113.789 113.789 120.033 -6.244 RESID 11 (T): HA 4.510 4.510 4.687 -0.177 RESID 11 (T): C 174.887 174.887 173.828 1.059 RESID 11 (T): CA 61.918 61.918 62.638 -0.720 RESID 11 (T): CB 69.543 69.543 68.496 1.047 RESID 11 (T): H 8.272 8.272 8.369 -0.097 RESID 12 (R): N 120.274 120.274 121.462 -1.188 RESID 12 (R): HA 4.451 4.451 4.540 -0.089 RESID 12 (R): C 176.188 176.188 175.764 0.424 RESID 12 (R): CA 55.853 55.853 56.575 -0.722 RESID 12 (R): CB 29.473 29.473 31.247 -1.774 RESID 12 (R): H 8.585 8.585 8.549 0.036 RESID 13 (E): N 122.312 122.312 119.171 3.141 RESID 13 (E): HA 4.206 4.206 4.409 -0.203 RESID 13 (E): C 175.542 175.542 174.292 1.250 RESID 13 (E): CA 57.303 57.303 54.570 2.733 RESID 13 (E): CB 30.201 30.201 32.075 -1.874 RESID 13 (E): H 8.069 8.069 7.698 0.371 RESID 14 (W): N 126.929 126.929 127.027 -0.098 RESID 14 (W): HA 5.125 5.125 4.969 0.156 RESID 14 (W): C 174.853 174.853 174.333 0.520 RESID 14 (W): CA 56.388 56.388 55.689 0.699 RESID 14 (W): CB 29.804 29.804 29.973 -0.169 RESID 14 (W): H 8.823 8.823 8.544 0.279 RESID 15 (Y): N 129.982 129.982 125.007 4.975 RESID 15 (Y): HA 4.522 4.522 4.766 -0.244 RESID 15 (Y): CB 38.301 38.301 39.169 -0.868 RESID 15 (Y): H 8.949 8.949 7.791 1.158 RESID 16 (P): HA 4.094 4.094 4.824 -0.730 RESID 16 (P): C 177.191 177.191 175.712 1.479 RESID 16 (P): CA 62.523 62.523 61.822 0.701 RESID 16 (P): CB 32.836 32.836 32.620 0.216 RESID 17 (V): N 114.809 114.809 114.421 0.388 RESID 17 (V): HA 4.184 4.184 4.834 -0.650 RESID 17 (V): C 172.678 172.678 173.744 -1.066 RESID 17 (V): CA 60.249 60.249 58.507 1.742 RESID 17 (V): CB 36.086 36.086 35.340 0.746 RESID 17 (V): H 8.355 8.355 8.285 0.070 RESID 18 (C): N 123.493 123.493 119.786 3.707 RESID 18 (C): HA 5.217 5.217 5.398 -0.181 RESID 18 (C): C 175.720 175.720 175.288 0.432 RESID 18 (C): CA 53.874 53.874 56.123 -2.249 RESID 18 (C): CB 38.042 38.042 28.835 9.207 RESID 18 (C): H 8.245 8.245 8.400 -0.155 RESID 19 (G): N 116.182 116.182 114.239 1.943 RESID 19 (G): C 176.356 176.356 174.821 1.535 RESID 19 (G): CA 45.350 45.350 44.665 0.685 RESID 19 (G): H 9.676 9.676 9.517 0.159 RESID 20 (S): N 119.167 119.167 119.368 -0.201 RESID 20 (S): HA 4.147 4.147 4.262 -0.115 RESID 20 (S): C 173.922 173.922 175.128 -1.206 RESID 20 (S): CA 61.110 61.110 60.795 0.315 RESID 20 (S): CB 62.104 62.104 63.215 -1.111 RESID 20 (S): H 9.783 9.783 9.065 0.718 RESID 21 (D): N 120.973 120.973 119.185 1.788 RESID 21 (D): HA 4.512 4.512 4.616 -0.104 RESID 21 (D): C 177.137 177.137 176.474 0.663 RESID 21 (D): CA 53.514 53.514 54.169 -0.655 RESID 21 (D): CB 39.784 39.784 41.106 -1.322 RESID 21 (D): H 8.823 8.823 8.119 0.704 RESID 22 (G): N 109.625 109.625 107.805 1.820 RESID 22 (G): C 173.782 173.782 173.663 0.119 RESID 22 (G): CA 45.916 45.916 45.040 0.876 RESID 22 (G): H 8.448 8.448 8.400 0.048 RESID 23 (V): N 124.643 124.643 120.754 3.889 RESID 23 (V): HA 3.850 3.850 4.385 -0.535 RESID 23 (V): CA 61.747 61.747 59.862 1.885 RESID 23 (V): CB 33.045 33.045 34.021 -0.976 RESID 23 (V): H 7.755 7.755 7.636 0.119 RESID 24 (T): N 124.128 124.128 125.610 -1.482 RESID 24 (T): HA 4.751 4.751 4.381 0.370 RESID 24 (T): C 174.674 174.674 173.618 1.056 RESID 24 (T): CA 62.517 62.517 62.704 -0.187 RESID 24 (T): CB 69.332 69.332 68.956 0.376 RESID 24 (T): H 8.204 8.204 8.491 -0.287 RESID 25 (Y): N 130.525 130.525 127.878 2.647 RESID 25 (Y): HA 4.580 4.580 4.620 -0.040 RESID 25 (Y): C 176.958 176.958 176.122 0.836 RESID 25 (Y): CA 58.112 58.112 57.495 0.617 RESID 25 (Y): CB 40.957 40.957 39.734 1.222 RESID 25 (Y): H 9.528 9.528 9.183 0.345 RESID 26 (S): N 118.275 118.275 119.103 -0.828 RESID 26 (S): HA 3.688 3.688 3.611 0.077 RESID 26 (S): C 172.371 172.371 172.816 -0.445 RESID 26 (S): CA 61.334 61.334 61.748 -0.414 RESID 26 (S): CB 63.624 63.624 63.599 0.025 RESID 26 (S): H 9.300 9.300 8.742 0.558 RESID 27 (N): N 109.467 109.467 111.314 -1.847 RESID 27 (N): HA 5.456 5.456 5.417 0.039 RESID 27 (N): CA 51.882 51.882 51.547 0.335 RESID 27 (N): CB 36.669 36.669 37.543 -0.874 RESID 27 (N): H 7.341 7.341 7.515 -0.174 RESID 28 (P): HA 4.225 4.225 4.214 0.011 RESID 28 (P): C 177.600 177.600 178.402 -0.802 RESID 28 (P): CA 65.794 65.794 65.940 -0.146 RESID 28 (P): CB 32.317 32.317 31.409 0.908 RESID 29 (C): N 120.684 120.684 118.038 2.646 RESID 29 (C): HA 4.371 4.371 4.130 0.241 RESID 29 (C): C 177.390 177.390 176.623 0.767 RESID 29 (C): CA 60.240 60.240 62.064 -1.824 RESID 29 (C): CB 36.524 36.524 26.499 10.025 RESID 29 (C): H 8.275 8.275 8.449 -0.174 RESID 30 (N): N 122.591 122.591 119.005 3.586 RESID 30 (N): HA 4.515 4.515 4.481 0.034 RESID 30 (N): C 178.484 178.484 177.305 1.179 RESID 30 (N): CA 57.010 57.010 56.409 0.601 RESID 30 (N): CB 39.559 39.559 38.860 0.699 RESID 30 (N): H 8.653 8.653 8.844 -0.191 RESID 31 (F): N 121.793 121.793 120.626 1.167 RESID 31 (F): HA 3.222 3.222 3.159 0.063 RESID 31 (F): C 175.893 175.893 177.037 -1.144 RESID 31 (F): CA 61.887 61.887 60.893 0.994 RESID 31 (F): CB 38.828 38.828 39.061 -0.233 RESID 31 (F): H 7.848 7.848 8.194 -0.346 RESID 32 (S): N 116.875 116.875 115.181 1.694 RESID 32 (S): HA 3.785 3.785 4.013 -0.228 RESID 32 (S): C 175.874 175.874 176.665 -0.791 RESID 32 (S): CA 61.991 61.991 62.008 -0.017 RESID 32 (S): CB 62.697 62.697 63.155 -0.458 RESID 32 (S): H 8.661 8.661 8.718 -0.057 RESID 33 (A): N 122.924 122.924 123.309 -0.385 RESID 33 (A): HA 3.877 3.877 4.089 -0.212 RESID 33 (A): C 178.824 178.824 179.536 -0.712 RESID 33 (A): CA 55.115 55.115 55.216 -0.101 RESID 33 (A): CB 18.889 18.889 18.115 0.774 RESID 33 (A): H 7.977 7.977 8.121 -0.144 RESID 34 (Q): N 119.261 119.261 118.989 0.272 RESID 34 (Q): HA 3.595 3.595 4.018 -0.423 RESID 34 (Q): C 178.745 178.745 178.379 0.366 RESID 34 (Q): CA 58.880 58.880 58.369 0.511 RESID 34 (Q): CB 27.349 27.349 28.249 -0.900 RESID 34 (Q): H 7.177 7.177 8.025 -0.848 RESID 35 (Q): N 122.346 122.346 118.206 4.140 RESID 35 (Q): HA 4.008 4.008 4.033 -0.025 RESID 35 (Q): C 176.948 176.948 177.538 -0.590 RESID 35 (Q): CA 57.174 57.174 57.937 -0.763 RESID 35 (Q): CB 29.865 29.865 28.427 1.438 RESID 35 (Q): H 7.716 7.716 7.610 0.106 RESID 36 (E): N 114.288 114.288 117.096 -2.808 RESID 36 (E): HA 3.891 3.891 4.015 -0.124 RESID 36 (E): C 179.191 179.191 178.099 1.092 RESID 36 (E): CA 58.444 58.444 58.174 0.270 RESID 36 (E): CB 30.860 30.860 29.383 1.477 RESID 36 (E): H 8.239 8.239 8.175 0.064 RESID 37 (Q): N 112.767 112.767 117.073 -4.306 RESID 37 (Q): HA 4.382 4.382 4.382 -0.000 RESID 37 (Q): C 177.125 177.125 175.851 1.274 RESID 37 (Q): CA 56.848 56.848 57.904 -1.056 RESID 37 (Q): CB 30.442 30.442 30.016 0.426 RESID 37 (Q): H 7.644 7.644 7.919 -0.275 RESID 38 (C): N 115.172 115.172 114.054 1.118 RESID 38 (C): HA 5.033 5.033 5.068 -0.035 RESID 38 (C): C 174.561 174.561 174.350 0.211 RESID 38 (C): CA 54.813 54.813 58.204 -3.391 RESID 38 (C): CB 41.981 41.981 31.015 10.966 RESID 38 (C): H 7.704 7.704 7.652 0.052 RESID 39 (D): N 118.112 118.112 121.058 -2.946 RESID 39 (D): HA 5.035 5.035 5.147 -0.112 RESID 39 (D): CA 51.652 51.652 52.655 -1.003 RESID 39 (D): CB 41.995 41.995 41.448 0.547 RESID 39 (D): H 7.824 7.824 8.094 -0.270 RESID 40 (P): HA 4.682 4.682 4.332 0.350 RESID 40 (P): C 177.751 177.751 176.678 1.073 RESID 40 (P): CA 63.531 63.531 64.247 -0.716 RESID 40 (P): CB 32.479 32.479 31.968 0.511 RESID 41 (N): N 114.538 114.538 115.346 -0.808 RESID 41 (N): HA 4.710 4.710 4.747 -0.037 RESID 41 (N): C 175.877 175.877 175.750 0.127 RESID 41 (N): CA 53.533 53.533 53.504 0.029 RESID 41 (N): CB 39.317 39.317 38.963 0.354 RESID 41 (N): H 8.183 8.183 8.359 -0.176 RESID 42 (I): N 117.609 117.609 116.320 1.289 RESID 42 (I): HA 4.188 4.188 4.331 -0.143 RESID 42 (I): C 174.947 174.947 174.463 0.484 RESID 42 (I): CA 62.863 62.863 60.106 2.757 RESID 42 (I): CB 39.653 39.653 39.085 0.568 RESID 42 (I): H 7.260 7.260 7.335 -0.075 RESID 43 (T): N 114.448 114.448 111.221 3.227 RESID 43 (T): HA 4.814 4.814 4.776 0.038 RESID 43 (T): C 173.737 173.737 173.701 0.036 RESID 43 (T): CA 60.118 60.118 59.725 0.393 RESID 43 (T): CB 72.559 72.559 71.061 1.498 RESID 43 (T): H 8.828 8.828 8.150 0.678 RESID 44 (I): N 121.256 121.256 121.393 -0.137 RESID 44 (I): HA 3.475 3.475 4.044 -0.569 RESID 44 (I): C 176.400 176.400 176.336 0.064 RESID 44 (I): CA 62.849 62.849 61.707 1.142 RESID 44 (I): CB 37.712 37.712 37.187 0.525 RESID 44 (I): H 8.487 8.487 8.454 0.033 RESID 45 (A): N 140.640 140.640 132.446 8.194 RESID 45 (A): HA 4.210 4.210 4.304 -0.094 RESID 45 (A): C 178.725 178.725 177.093 1.632 RESID 45 (A): CA 54.537 54.537 53.480 1.057 RESID 45 (A): CB 19.216 19.216 20.296 -1.080 RESID 45 (A): H 9.195 9.195 8.937 0.258 RESID 46 (H): N 106.909 106.909 109.941 -3.032 RESID 46 (H): HA 4.608 4.608 4.729 -0.121 RESID 46 (H): C 173.062 173.062 173.217 -0.155 RESID 46 (H): CA 54.573 54.573 54.775 -0.202 RESID 46 (H): CB 29.351 29.351 29.848 -0.497 RESID 46 (H): H 7.240 7.240 7.360 -0.120 RESID 47 (M): N 119.326 119.326 119.862 -0.536 RESID 47 (M): HA 4.655 4.655 4.223 0.432 RESID 47 (M): C 179.036 179.036 177.639 1.397 RESID 47 (M): CA 54.965 54.965 55.225 -0.260 RESID 47 (M): CB 31.458 31.458 32.344 -0.886 RESID 47 (M): H 9.092 9.092 8.559 0.533 RESID 48 (G): N 114.963 114.963 108.318 6.645 RESID 48 (G): C 170.539 170.539 173.051 -2.512 RESID 48 (G): CA 44.288 44.288 44.330 -0.042 RESID 48 (G): H 8.162 8.162 7.978 0.184 RESID 49 (E): N 113.303 113.303 119.645 -6.342 RESID 49 (E): HA 3.971 3.971 4.034 -0.063 RESID 49 (E): C 178.243 178.243 176.857 1.386 RESID 49 (E): CA 56.770 56.770 55.910 0.860 RESID 49 (E): CB 30.475 30.475 30.125 0.350 RESID 49 (E): H 8.225 8.225 8.487 -0.262 N HA C CA CB H RESID 3 (D): -0.258 -0.402 ----- ----- ----- 0.430 RESID 4 (C): 1.709 -0.099 0.192 0.558 8.765 -0.036 RESID 5 (V): 4.589 0.297 -0.866 0.273 1.623 0.081 RESID 6 (G): -1.048 ----- 1.128 0.651 ----- 0.613 RESID 7 (R): 1.543 -0.091 0.976 0.681 -0.023 0.462 RESID 8 (K): 2.105 -0.061 -0.900 0.822 2.099 -0.043 RESID 9 (A): -0.275 -0.093 -0.486 0.388 -2.283 -0.005 RESID 10 (C): -1.530 0.320 2.101 -5.592 11.522 -0.513 RESID 11 (T): -6.244 -0.177 1.059 -0.720 1.047 -0.097 RESID 12 (R): -1.188 -0.089 0.424 -0.722 -1.774 0.036 RESID 13 (E): 3.141 -0.203 1.250 2.733 -1.874 0.371 RESID 14 (W): -0.098 0.156 0.520 0.699 -0.169 0.279 RESID 15 (Y): 4.975 -0.244 ----- ----- -0.868 1.158 RESID 16 (P): ----- -0.730 1.479 0.701 0.216 ----- RESID 17 (V): 0.388 -0.650 -1.066 1.742 0.746 0.070 RESID 18 (C): 3.707 -0.181 0.432 -2.249 9.207 -0.155 RESID 19 (G): 1.943 ----- 1.535 0.685 ----- 0.159 RESID 20 (S): -0.201 -0.115 -1.206 0.315 -1.111 0.718 RESID 21 (D): 1.788 -0.104 0.663 -0.655 -1.322 0.704 RESID 22 (G): 1.820 ----- 0.119 0.876 ----- 0.048 RESID 23 (V): 3.889 -0.535 ----- 1.885 -0.976 0.119 RESID 24 (T): -1.482 0.370 1.056 -0.187 0.376 -0.287 RESID 25 (Y): 2.647 -0.040 0.836 0.617 1.222 0.345 RESID 26 (S): -0.828 0.077 -0.445 -0.414 0.025 0.558 RESID 27 (N): -1.847 0.039 ----- 0.335 -0.874 -0.174 RESID 28 (P): ----- 0.011 -0.802 -0.146 0.908 ----- RESID 29 (C): 2.646 0.241 0.767 -1.824 10.025 -0.174 RESID 30 (N): 3.586 0.034 1.179 0.601 0.699 -0.191 RESID 31 (F): 1.167 0.063 -1.144 0.994 -0.233 -0.346 RESID 32 (S): 1.694 -0.228 -0.791 -0.017 -0.458 -0.057 RESID 33 (A): -0.385 -0.212 -0.712 -0.101 0.774 -0.144 RESID 34 (Q): 0.272 -0.423 0.366 0.511 -0.900 -0.848 RESID 35 (Q): 4.140 -0.025 -0.590 -0.763 1.438 0.106 RESID 36 (E): -2.808 -0.124 1.092 0.270 1.477 0.064 RESID 37 (Q): -4.306 -0.000 1.274 -1.056 0.426 -0.275 RESID 38 (C): 1.118 -0.035 0.211 -3.391 10.966 0.052 RESID 39 (D): -2.946 -0.112 ----- -1.003 0.547 -0.270 RESID 40 (P): ----- 0.350 1.073 -0.716 0.511 ----- RESID 41 (N): -0.808 -0.037 0.127 0.029 0.354 -0.176 RESID 42 (I): 1.289 -0.143 0.484 2.757 0.568 -0.075 RESID 43 (T): 3.227 0.038 0.036 0.393 1.498 0.678 RESID 44 (I): -0.137 -0.569 0.064 1.142 0.525 0.033 RESID 45 (A): 8.194 -0.094 1.632 1.057 -1.080 0.258 RESID 46 (H): -3.032 -0.121 -0.155 -0.202 -0.497 -0.120 RESID 47 (M): -0.536 0.432 1.397 -0.260 -0.886 0.533 RESID 48 (G): 6.645 ----- -2.512 -0.042 ----- 0.184 RESID 49 (E): -6.342 -0.063 1.386 0.860 0.350 -0.262 DATA CS_STAT_INFO N RMS: 3.044 ppm Count: 45 Average Difference: -0.750 +/- 2.983 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 51 Average Difference: 0.050 +/- 0.316 ppm DATA CS_STAT_INFO C RMS: 1.024 ppm Count: 42 Average Difference: -0.314 +/- 0.987 ppm DATA CS_STAT_INFO CA RMS: 1.408 ppm Count: 46 Average Difference: -0.015 +/- 1.423 ppm DATA CS_STAT_INFO CB RMS: 3.603 ppm Count: 43 Average Difference: -1.258 +/- 3.417 ppm DATA CS_STAT_INFO HN RMS: 0.377 ppm Count: 45 Average Difference: -0.091 +/- 0.370 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.587 120.587 119.546 1.041 RESID 2 (E): HA 4.778 4.778 4.613 0.165 RESID 2 (E): CA 56.919 56.919 56.173 0.746 RESID 2 (E): CB 30.334 30.334 31.328 -0.994 RESID 2 (E): H 8.777 8.777 8.352 0.425 RESID 3 (D): N 121.555 121.555 119.833 1.722 RESID 3 (D): HA 4.543 4.543 4.896 -0.353 RESID 3 (D): H 8.491 8.491 8.226 0.265 RESID 4 (C): N 122.792 122.792 120.630 2.162 RESID 4 (C): HA 4.587 4.587 4.805 -0.218 RESID 4 (C): C 173.506 173.506 172.770 0.736 RESID 4 (C): CA 57.905 57.905 57.383 0.522 RESID 4 (C): CB 38.220 38.220 30.554 7.666 RESID 4 (C): H 8.347 8.347 8.407 -0.060 RESID 5 (V): N 130.233 130.233 123.781 6.452 RESID 5 (V): HA 4.591 4.591 4.341 0.250 RESID 5 (V): C 175.872 175.872 175.262 0.610 RESID 5 (V): CA 61.756 61.756 61.741 0.015 RESID 5 (V): CB 34.641 34.641 33.277 1.364 RESID 5 (V): H 8.597 8.597 8.265 0.332 RESID 6 (G): N 115.595 115.595 115.451 0.144 RESID 6 (G): C 173.454 173.454 173.033 0.421 RESID 6 (G): CA 45.527 45.527 44.715 0.812 RESID 6 (G): H 8.836 8.836 8.593 0.243 RESID 7 (R): N 124.372 124.372 122.651 1.721 RESID 7 (R): HA 4.637 4.637 4.642 -0.005 RESID 7 (R): C 175.190 175.190 174.785 0.405 RESID 7 (R): CA 55.528 55.528 55.258 0.271 RESID 7 (R): CB 32.434 32.434 32.334 0.100 RESID 7 (R): H 8.760 8.760 8.378 0.382 RESID 8 (K): N 126.364 126.364 123.112 3.252 RESID 8 (K): HA 4.435 4.435 4.491 -0.056 RESID 8 (K): C 174.455 174.455 175.761 -1.306 RESID 8 (K): CA 55.630 55.630 54.534 1.096 RESID 8 (K): CB 36.088 36.088 33.470 2.618 RESID 8 (K): H 8.497 8.497 8.848 -0.351 RESID 9 (A): N 126.059 126.059 126.316 -0.257 RESID 9 (A): HA 4.462 4.462 4.371 0.091 RESID 9 (A): C 176.690 176.690 176.982 -0.292 RESID 9 (A): CA 52.255 52.255 52.181 0.074 RESID 9 (A): CB 17.072 17.072 19.024 -1.952 RESID 9 (A): H 8.339 8.339 8.455 -0.116 RESID 10 (C): N 123.013 123.013 122.203 0.810 RESID 10 (C): HA 5.070 5.070 4.761 0.309 RESID 10 (C): C 175.913 175.913 174.290 1.623 RESID 10 (C): CA 52.909 52.909 59.133 -6.224 RESID 10 (C): CB 41.080 41.080 30.437 10.643 RESID 10 (C): H 8.103 8.103 8.600 -0.497 RESID 11 (T): N 113.789 113.789 115.116 -1.327 RESID 11 (T): HA 4.510 4.510 4.780 -0.270 RESID 11 (T): C 174.887 174.887 174.577 0.310 RESID 11 (T): CA 61.918 61.918 62.403 -0.485 RESID 11 (T): CB 69.543 69.543 69.176 0.367 RESID 11 (T): H 8.272 8.272 8.353 -0.081 RESID 12 (R): N 120.274 120.274 121.017 -0.743 RESID 12 (R): HA 4.451 4.451 4.526 -0.075 RESID 12 (R): C 176.188 176.188 175.684 0.504 RESID 12 (R): CA 55.853 55.853 56.901 -1.048 RESID 12 (R): CB 29.473 29.473 30.759 -1.286 RESID 12 (R): H 8.585 8.585 8.254 0.331 RESID 13 (E): N 122.312 122.312 119.019 3.293 RESID 13 (E): HA 4.206 4.206 4.355 -0.149 RESID 13 (E): C 175.542 175.542 173.594 1.948 RESID 13 (E): CA 57.303 57.303 55.628 1.675 RESID 13 (E): CB 30.201 30.201 31.933 -1.732 RESID 13 (E): H 8.069 8.069 7.964 0.105 RESID 14 (W): N 126.929 126.929 126.903 0.026 RESID 14 (W): HA 5.125 5.125 5.083 0.042 RESID 14 (W): C 174.853 174.853 174.236 0.617 RESID 14 (W): CA 56.388 56.388 55.632 0.756 RESID 14 (W): CB 29.804 29.804 30.177 -0.373 RESID 14 (W): H 8.823 8.823 8.492 0.331 RESID 15 (Y): N 129.982 129.982 124.842 5.140 RESID 15 (Y): HA 4.522 4.522 4.768 -0.246 RESID 15 (Y): CB 38.301 38.301 39.370 -1.069 RESID 15 (Y): H 8.949 8.949 7.757 1.192 RESID 16 (P): HA 4.094 4.094 5.008 -0.914 RESID 16 (P): C 177.191 177.191 176.014 1.177 RESID 16 (P): CA 62.523 62.523 61.850 0.673 RESID 16 (P): CB 32.836 32.836 32.476 0.360 RESID 17 (V): N 114.809 114.809 116.532 -1.723 RESID 17 (V): HA 4.184 4.184 4.812 -0.628 RESID 17 (V): C 172.678 172.678 173.706 -1.028 RESID 17 (V): CA 60.249 60.249 58.940 1.309 RESID 17 (V): CB 36.086 36.086 34.932 1.154 RESID 17 (V): H 8.355 8.355 8.762 -0.407 RESID 18 (C): N 123.493 123.493 119.439 4.054 RESID 18 (C): HA 5.217 5.217 5.434 -0.217 RESID 18 (C): C 175.720 175.720 175.008 0.712 RESID 18 (C): CA 53.874 53.874 56.239 -2.365 RESID 18 (C): CB 38.042 38.042 29.502 8.540 RESID 18 (C): H 8.245 8.245 8.513 -0.268 RESID 19 (G): N 116.182 116.182 113.779 2.403 RESID 19 (G): C 176.356 176.356 174.818 1.538 RESID 19 (G): CA 45.350 45.350 44.675 0.675 RESID 19 (G): H 9.676 9.676 9.403 0.273 RESID 20 (S): N 119.167 119.167 118.135 1.032 RESID 20 (S): HA 4.147 4.147 4.245 -0.098 RESID 20 (S): C 173.922 173.922 175.199 -1.277 RESID 20 (S): CA 61.110 61.110 60.710 0.400 RESID 20 (S): CB 62.104 62.104 63.160 -1.056 RESID 20 (S): H 9.783 9.783 8.713 1.070 RESID 21 (D): N 120.973 120.973 119.126 1.847 RESID 21 (D): HA 4.512 4.512 4.601 -0.089 RESID 21 (D): C 177.137 177.137 176.477 0.660 RESID 21 (D): CA 53.514 53.514 54.122 -0.608 RESID 21 (D): CB 39.784 39.784 41.031 -1.247 RESID 21 (D): H 8.823 8.823 8.003 0.820 RESID 22 (G): N 109.625 109.625 107.247 2.378 RESID 22 (G): C 173.782 173.782 173.689 0.093 RESID 22 (G): CA 45.916 45.916 45.105 0.811 RESID 22 (G): H 8.448 8.448 8.331 0.117 RESID 23 (V): N 124.643 124.643 119.481 5.162 RESID 23 (V): HA 3.850 3.850 4.376 -0.526 RESID 23 (V): CA 61.747 61.747 59.639 2.108 RESID 23 (V): CB 33.045 33.045 34.639 -1.593 RESID 23 (V): H 7.755 7.755 7.487 0.268 RESID 24 (T): N 124.128 124.128 125.589 -1.461 RESID 24 (T): HA 4.751 4.751 4.528 0.223 RESID 24 (T): C 174.674 174.674 173.638 1.036 RESID 24 (T): CA 62.517 62.517 63.359 -0.842 RESID 24 (T): CB 69.332 69.332 68.868 0.464 RESID 24 (T): H 8.204 8.204 8.261 -0.057 RESID 25 (Y): N 130.525 130.525 128.176 2.349 RESID 25 (Y): HA 4.580 4.580 4.803 -0.223 RESID 25 (Y): C 176.958 176.958 176.711 0.247 RESID 25 (Y): CA 58.112 58.112 56.883 1.229 RESID 25 (Y): CB 40.957 40.957 40.438 0.519 RESID 25 (Y): H 9.528 9.528 9.103 0.425 RESID 26 (S): N 118.275 118.275 118.866 -0.591 RESID 26 (S): HA 3.688 3.688 3.662 0.026 RESID 26 (S): C 172.371 172.371 172.845 -0.474 RESID 26 (S): CA 61.334 61.334 60.728 0.605 RESID 26 (S): CB 63.624 63.624 63.589 0.035 RESID 26 (S): H 9.300 9.300 9.687 -0.387 RESID 27 (N): N 109.467 109.467 110.088 -0.621 RESID 27 (N): HA 5.456 5.456 5.426 0.030 RESID 27 (N): CA 51.882 51.882 51.793 0.089 RESID 27 (N): CB 36.669 36.669 38.572 -1.903 RESID 27 (N): H 7.341 7.341 7.422 -0.081 RESID 28 (P): HA 4.225 4.225 4.121 0.104 RESID 28 (P): C 177.600 177.600 178.286 -0.686 RESID 28 (P): CA 65.794 65.794 66.020 -0.226 RESID 28 (P): CB 32.317 32.317 31.577 0.740 RESID 29 (C): N 120.684 120.684 117.350 3.334 RESID 29 (C): HA 4.371 4.371 4.047 0.324 RESID 29 (C): C 177.390 177.390 176.685 0.705 RESID 29 (C): CA 60.240 60.240 62.645 -2.405 RESID 29 (C): CB 36.524 36.524 26.097 10.427 RESID 29 (C): H 8.275 8.275 8.567 -0.292 RESID 30 (N): N 122.591 122.591 119.351 3.240 RESID 30 (N): HA 4.515 4.515 4.576 -0.061 RESID 30 (N): C 178.484 178.484 177.426 1.058 RESID 30 (N): CA 57.010 57.010 56.428 0.582 RESID 30 (N): CB 39.559 39.559 38.810 0.749 RESID 30 (N): H 8.653 8.653 8.931 -0.278 RESID 31 (F): N 121.793 121.793 120.575 1.218 RESID 31 (F): HA 3.222 3.222 2.977 0.245 RESID 31 (F): C 175.893 175.893 177.033 -1.140 RESID 31 (F): CA 61.887 61.887 60.916 0.971 RESID 31 (F): CB 38.828 38.828 38.994 -0.166 RESID 31 (F): H 7.848 7.848 8.442 -0.594 RESID 32 (S): N 116.875 116.875 115.466 1.409 RESID 32 (S): HA 3.785 3.785 3.994 -0.209 RESID 32 (S): C 175.874 175.874 176.655 -0.781 RESID 32 (S): CA 61.991 61.991 61.678 0.313 RESID 32 (S): CB 62.697 62.697 62.947 -0.250 RESID 32 (S): H 8.661 8.661 8.706 -0.045 RESID 33 (A): N 122.924 122.924 123.479 -0.555 RESID 33 (A): HA 3.877 3.877 4.198 -0.321 RESID 33 (A): C 178.824 178.824 179.533 -0.709 RESID 33 (A): CA 55.115 55.115 55.238 -0.123 RESID 33 (A): CB 18.889 18.889 18.093 0.796 RESID 33 (A): H 7.977 7.977 8.309 -0.332 RESID 34 (Q): N 119.261 119.261 118.805 0.456 RESID 34 (Q): HA 3.595 3.595 4.006 -0.411 RESID 34 (Q): C 178.745 178.745 178.471 0.274 RESID 34 (Q): CA 58.880 58.880 58.354 0.526 RESID 34 (Q): CB 27.349 27.349 28.334 -0.984 RESID 34 (Q): H 7.177 7.177 7.907 -0.730 RESID 35 (Q): N 122.346 122.346 117.584 4.762 RESID 35 (Q): HA 4.008 4.008 3.986 0.022 RESID 35 (Q): C 176.948 176.948 177.610 -0.662 RESID 35 (Q): CA 57.174 57.174 57.733 -0.559 RESID 35 (Q): CB 29.865 29.865 28.468 1.397 RESID 35 (Q): H 7.716 7.716 7.646 0.070 RESID 36 (E): N 114.288 114.288 116.803 -2.515 RESID 36 (E): HA 3.891 3.891 4.039 -0.148 RESID 36 (E): C 179.191 179.191 178.063 1.128 RESID 36 (E): CA 58.444 58.444 58.247 0.197 RESID 36 (E): CB 30.860 30.860 29.282 1.577 RESID 36 (E): H 8.239 8.239 8.122 0.117 RESID 37 (Q): N 112.767 112.767 117.190 -4.423 RESID 37 (Q): HA 4.382 4.382 4.414 -0.032 RESID 37 (Q): C 177.125 177.125 176.297 0.828 RESID 37 (Q): CA 56.848 56.848 58.017 -1.169 RESID 37 (Q): CB 30.442 30.442 30.385 0.057 RESID 37 (Q): H 7.644 7.644 7.756 -0.112 RESID 38 (C): N 115.172 115.172 114.005 1.167 RESID 38 (C): HA 5.033 5.033 4.962 0.071 RESID 38 (C): C 174.561 174.561 174.187 0.374 RESID 38 (C): CA 54.813 54.813 58.449 -3.636 RESID 38 (C): CB 41.981 41.981 30.716 11.265 RESID 38 (C): H 7.704 7.704 7.901 -0.197 RESID 39 (D): N 118.112 118.112 120.670 -2.558 RESID 39 (D): HA 5.035 5.035 5.049 -0.014 RESID 39 (D): CA 51.652 51.652 51.348 0.304 RESID 39 (D): CB 41.995 41.995 42.258 -0.263 RESID 39 (D): H 7.824 7.824 7.776 0.048 RESID 40 (P): HA 4.682 4.682 4.406 0.276 RESID 40 (P): C 177.751 177.751 176.920 0.831 RESID 40 (P): CA 63.531 63.531 63.546 -0.015 RESID 40 (P): CB 32.479 32.479 32.230 0.249 RESID 41 (N): N 114.538 114.538 115.118 -0.580 RESID 41 (N): HA 4.710 4.710 4.665 0.045 RESID 41 (N): C 175.877 175.877 175.724 0.153 RESID 41 (N): CA 53.533 53.533 54.011 -0.478 RESID 41 (N): CB 39.317 39.317 39.213 0.104 RESID 41 (N): H 8.183 8.183 8.002 0.181 RESID 42 (I): N 117.609 117.609 117.019 0.590 RESID 42 (I): HA 4.188 4.188 4.315 -0.127 RESID 42 (I): C 174.947 174.947 174.863 0.084 RESID 42 (I): CA 62.863 62.863 60.888 1.975 RESID 42 (I): CB 39.653 39.653 39.188 0.465 RESID 42 (I): H 7.260 7.260 7.236 0.024 RESID 43 (T): N 114.448 114.448 112.566 1.882 RESID 43 (T): HA 4.814 4.814 4.669 0.145 RESID 43 (T): C 173.737 173.737 174.053 -0.316 RESID 43 (T): CA 60.118 60.118 59.509 0.609 RESID 43 (T): CB 72.559 72.559 70.952 1.607 RESID 43 (T): H 8.828 8.828 8.058 0.770 RESID 44 (I): N 121.256 121.256 120.872 0.384 RESID 44 (I): HA 3.475 3.475 4.057 -0.582 RESID 44 (I): C 176.400 176.400 176.519 -0.119 RESID 44 (I): CA 62.849 62.849 62.019 0.830 RESID 44 (I): CB 37.712 37.712 37.022 0.690 RESID 44 (I): H 8.487 8.487 8.431 0.056 RESID 45 (A): N 140.640 140.640 132.601 8.039 RESID 45 (A): HA 4.210 4.210 4.288 -0.078 RESID 45 (A): C 178.725 178.725 177.266 1.459 RESID 45 (A): CA 54.537 54.537 53.645 0.891 RESID 45 (A): CB 19.216 19.216 20.135 -0.919 RESID 45 (A): H 9.195 9.195 8.946 0.249 RESID 46 (H): N 106.909 106.909 109.953 -3.044 RESID 46 (H): HA 4.608 4.608 4.705 -0.097 RESID 46 (H): C 173.062 173.062 172.979 0.083 RESID 46 (H): CA 54.573 54.573 54.806 -0.233 RESID 46 (H): CB 29.351 29.351 30.282 -0.931 RESID 46 (H): H 7.240 7.240 7.359 -0.119 RESID 47 (M): N 119.326 119.326 122.104 -2.778 RESID 47 (M): HA 4.655 4.655 4.154 0.501 RESID 47 (M): C 179.036 179.036 176.280 2.756 RESID 47 (M): CA 54.965 54.965 56.542 -1.577 RESID 47 (M): CB 31.458 31.458 33.175 -1.717 RESID 47 (M): H 9.092 9.092 8.668 0.424 RESID 48 (G): N 114.963 114.963 112.608 2.355 RESID 48 (G): C 170.539 170.539 172.349 -1.810 RESID 48 (G): CA 44.288 44.288 44.250 0.038 RESID 48 (G): H 8.162 8.162 8.597 -0.435 RESID 49 (E): N 113.303 113.303 118.681 -5.378 RESID 49 (E): HA 3.971 3.971 4.154 -0.183 RESID 49 (E): C 178.243 178.243 175.370 2.873 RESID 49 (E): CA 56.770 56.770 55.869 0.901 RESID 49 (E): CB 30.475 30.475 30.710 -0.235 RESID 49 (E): H 8.225 8.225 8.566 -0.341 N HA C CA CB H RESID 3 (D): 1.722 -0.353 ----- ----- ----- 0.265 RESID 4 (C): 2.162 -0.218 0.736 0.522 7.666 -0.060 RESID 5 (V): 6.452 0.250 0.610 0.015 1.364 0.332 RESID 6 (G): 0.144 ----- 0.421 0.812 ----- 0.243 RESID 7 (R): 1.721 -0.005 0.405 0.271 0.100 0.382 RESID 8 (K): 3.252 -0.056 -1.306 1.096 2.618 -0.351 RESID 9 (A): -0.257 0.091 -0.292 0.074 -1.952 -0.116 RESID 10 (C): 0.810 0.309 1.623 -6.224 10.643 -0.497 RESID 11 (T): -1.327 -0.270 0.310 -0.485 0.367 -0.081 RESID 12 (R): -0.743 -0.075 0.504 -1.048 -1.286 0.331 RESID 13 (E): 3.293 -0.149 1.948 1.675 -1.732 0.105 RESID 14 (W): 0.026 0.042 0.617 0.756 -0.373 0.331 RESID 15 (Y): 5.140 -0.246 ----- ----- -1.069 1.192 RESID 16 (P): ----- -0.914 1.177 0.673 0.360 ----- RESID 17 (V): -1.723 -0.628 -1.028 1.309 1.154 -0.407 RESID 18 (C): 4.054 -0.217 0.712 -2.365 8.540 -0.268 RESID 19 (G): 2.403 ----- 1.538 0.675 ----- 0.273 RESID 20 (S): 1.032 -0.098 -1.277 0.400 -1.056 1.070 RESID 21 (D): 1.847 -0.089 0.660 -0.608 -1.247 0.820 RESID 22 (G): 2.378 ----- 0.093 0.811 ----- 0.117 RESID 23 (V): 5.162 -0.526 ----- 2.108 -1.593 0.268 RESID 24 (T): -1.461 0.223 1.036 -0.842 0.464 -0.057 RESID 25 (Y): 2.349 -0.223 0.247 1.229 0.519 0.425 RESID 26 (S): -0.591 0.026 -0.474 0.605 0.035 -0.387 RESID 27 (N): -0.621 0.030 ----- 0.089 -1.903 -0.081 RESID 28 (P): ----- 0.104 -0.686 -0.226 0.740 ----- RESID 29 (C): 3.334 0.324 0.705 -2.405 10.427 -0.292 RESID 30 (N): 3.240 -0.061 1.058 0.582 0.749 -0.278 RESID 31 (F): 1.218 0.245 -1.140 0.971 -0.166 -0.594 RESID 32 (S): 1.409 -0.209 -0.781 0.313 -0.250 -0.045 RESID 33 (A): -0.555 -0.321 -0.709 -0.123 0.796 -0.332 RESID 34 (Q): 0.456 -0.411 0.274 0.526 -0.984 -0.730 RESID 35 (Q): 4.762 0.022 -0.662 -0.559 1.397 0.070 RESID 36 (E): -2.515 -0.148 1.128 0.197 1.577 0.117 RESID 37 (Q): -4.423 -0.032 0.828 -1.169 0.057 -0.112 RESID 38 (C): 1.167 0.071 0.374 -3.636 11.265 -0.197 RESID 39 (D): -2.558 -0.014 ----- 0.304 -0.263 0.048 RESID 40 (P): ----- 0.276 0.831 -0.015 0.249 ----- RESID 41 (N): -0.580 0.045 0.153 -0.478 0.104 0.181 RESID 42 (I): 0.590 -0.127 0.084 1.975 0.465 0.024 RESID 43 (T): 1.882 0.145 -0.316 0.609 1.607 0.770 RESID 44 (I): 0.384 -0.582 -0.119 0.830 0.690 0.056 RESID 45 (A): 8.039 -0.078 1.459 0.891 -0.919 0.249 RESID 46 (H): -3.044 -0.097 0.083 -0.233 -0.931 -0.119 RESID 47 (M): -2.778 0.501 2.756 -1.577 -1.717 0.424 RESID 48 (G): 2.355 ----- -1.810 0.038 ----- -0.435 RESID 49 (E): -5.378 -0.183 2.873 0.901 -0.235 -0.341 DATA CS_STAT_INFO N RMS: 2.895 ppm Count: 45 Average Difference: -1.006 +/- 2.745 ppm DATA CS_STAT_INFO HA RMS: 0.314 ppm Count: 51 Average Difference: 0.061 +/- 0.311 ppm DATA CS_STAT_INFO C RMS: 1.071 ppm Count: 42 Average Difference: -0.349 +/- 1.025 ppm DATA CS_STAT_INFO CA RMS: 1.434 ppm Count: 46 Average Difference: -0.000 +/- 1.449 ppm DATA CS_STAT_INFO CB RMS: 3.499 ppm Count: 43 Average Difference: -1.053 +/- 3.376 ppm DATA CS_STAT_INFO HN RMS: 0.411 ppm Count: 45 Average Difference: -0.061 +/- 0.411 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.587 120.587 120.092 0.495 RESID 2 (E): HA 4.778 4.778 4.682 0.096 RESID 2 (E): CA 56.919 56.919 56.247 0.672 RESID 2 (E): CB 30.334 30.334 30.959 -0.625 RESID 2 (E): H 8.777 8.777 8.530 0.247 RESID 3 (D): N 121.555 121.555 120.952 0.603 RESID 3 (D): HA 4.543 4.543 4.942 -0.399 RESID 3 (D): H 8.491 8.491 8.239 0.252 RESID 4 (C): N 122.792 122.792 120.328 2.464 RESID 4 (C): HA 4.587 4.587 4.736 -0.149 RESID 4 (C): C 173.506 173.506 173.745 -0.239 RESID 4 (C): CA 57.905 57.905 57.470 0.435 RESID 4 (C): CB 38.220 38.220 29.925 8.295 RESID 4 (C): H 8.347 8.347 8.389 -0.042 RESID 5 (V): N 130.233 130.233 124.173 6.060 RESID 5 (V): HA 4.591 4.591 4.283 0.308 RESID 5 (V): C 175.872 175.872 176.256 -0.384 RESID 5 (V): CA 61.756 61.756 62.086 -0.330 RESID 5 (V): CB 34.641 34.641 33.583 1.058 RESID 5 (V): H 8.597 8.597 8.498 0.099 RESID 6 (G): N 115.595 115.595 115.693 -0.098 RESID 6 (G): C 173.454 173.454 173.185 0.269 RESID 6 (G): CA 45.527 45.527 44.664 0.863 RESID 6 (G): H 8.836 8.836 8.454 0.382 RESID 7 (R): N 124.372 124.372 121.905 2.467 RESID 7 (R): HA 4.637 4.637 4.656 -0.019 RESID 7 (R): C 175.190 175.190 174.683 0.507 RESID 7 (R): CA 55.528 55.528 54.900 0.628 RESID 7 (R): CB 32.434 32.434 31.651 0.783 RESID 7 (R): H 8.760 8.760 8.322 0.438 RESID 8 (K): N 126.364 126.364 123.566 2.798 RESID 8 (K): HA 4.435 4.435 4.392 0.043 RESID 8 (K): C 174.455 174.455 175.724 -1.269 RESID 8 (K): CA 55.630 55.630 54.927 0.703 RESID 8 (K): CB 36.088 36.088 33.543 2.545 RESID 8 (K): H 8.497 8.497 8.691 -0.194 RESID 9 (A): N 126.059 126.059 127.315 -1.256 RESID 9 (A): HA 4.462 4.462 4.345 0.117 RESID 9 (A): C 176.690 176.690 176.741 -0.051 RESID 9 (A): CA 52.255 52.255 52.373 -0.118 RESID 9 (A): CB 17.072 17.072 19.134 -2.062 RESID 9 (A): H 8.339 8.339 8.408 -0.069 RESID 10 (C): N 123.013 123.013 122.989 0.024 RESID 10 (C): HA 5.070 5.070 4.851 0.219 RESID 10 (C): C 175.913 175.913 174.211 1.702 RESID 10 (C): CA 52.909 52.909 58.462 -5.553 RESID 10 (C): CB 41.080 41.080 29.897 11.183 RESID 10 (C): H 8.103 8.103 8.569 -0.466 RESID 11 (T): N 113.789 113.789 115.672 -1.883 RESID 11 (T): HA 4.510 4.510 4.705 -0.195 RESID 11 (T): C 174.887 174.887 175.034 -0.147 RESID 11 (T): CA 61.918 61.918 61.976 -0.058 RESID 11 (T): CB 69.543 69.543 69.052 0.492 RESID 11 (T): H 8.272 8.272 8.395 -0.123 RESID 12 (R): N 120.274 120.274 120.325 -0.051 RESID 12 (R): HA 4.451 4.451 4.362 0.089 RESID 12 (R): C 176.188 176.188 176.377 -0.189 RESID 12 (R): CA 55.853 55.853 57.355 -1.502 RESID 12 (R): CB 29.473 29.473 31.096 -1.623 RESID 12 (R): H 8.585 8.585 8.394 0.191 RESID 13 (E): N 122.312 122.312 117.924 4.388 RESID 13 (E): HA 4.206 4.206 4.474 -0.268 RESID 13 (E): C 175.542 175.542 174.366 1.176 RESID 13 (E): CA 57.303 57.303 55.507 1.796 RESID 13 (E): CB 30.201 30.201 32.590 -2.389 RESID 13 (E): H 8.069 8.069 7.938 0.131 RESID 14 (W): N 126.929 126.929 128.119 -1.190 RESID 14 (W): HA 5.125 5.125 4.983 0.142 RESID 14 (W): C 174.853 174.853 174.409 0.444 RESID 14 (W): CA 56.388 56.388 56.026 0.362 RESID 14 (W): CB 29.804 29.804 29.658 0.146 RESID 14 (W): H 8.823 8.823 8.986 -0.163 RESID 15 (Y): N 129.982 129.982 125.730 4.252 RESID 15 (Y): HA 4.522 4.522 4.776 -0.254 RESID 15 (Y): CB 38.301 38.301 39.913 -1.612 RESID 15 (Y): H 8.949 8.949 8.055 0.894 RESID 16 (P): HA 4.094 4.094 4.614 -0.520 RESID 16 (P): C 177.191 177.191 175.812 1.379 RESID 16 (P): CA 62.523 62.523 62.089 0.434 RESID 16 (P): CB 32.836 32.836 32.385 0.451 RESID 17 (V): N 114.809 114.809 115.946 -1.137 RESID 17 (V): HA 4.184 4.184 4.675 -0.491 RESID 17 (V): C 172.678 172.678 173.949 -1.271 RESID 17 (V): CA 60.249 60.249 59.197 1.052 RESID 17 (V): CB 36.086 36.086 35.157 0.929 RESID 17 (V): H 8.355 8.355 8.624 -0.269 RESID 18 (C): N 123.493 123.493 119.434 4.059 RESID 18 (C): HA 5.217 5.217 5.423 -0.206 RESID 18 (C): C 175.720 175.720 175.042 0.678 RESID 18 (C): CA 53.874 53.874 56.363 -2.489 RESID 18 (C): CB 38.042 38.042 29.545 8.497 RESID 18 (C): H 8.245 8.245 8.400 -0.155 RESID 19 (G): N 116.182 116.182 113.212 2.970 RESID 19 (G): C 176.356 176.356 174.906 1.450 RESID 19 (G): CA 45.350 45.350 44.975 0.375 RESID 19 (G): H 9.676 9.676 9.267 0.409 RESID 20 (S): N 119.167 119.167 117.581 1.586 RESID 20 (S): HA 4.147 4.147 4.284 -0.137 RESID 20 (S): C 173.922 173.922 175.210 -1.288 RESID 20 (S): CA 61.110 61.110 60.581 0.529 RESID 20 (S): CB 62.104 62.104 63.096 -0.993 RESID 20 (S): H 9.783 9.783 8.698 1.085 RESID 21 (D): N 120.973 120.973 118.875 2.098 RESID 21 (D): HA 4.512 4.512 4.641 -0.129 RESID 21 (D): C 177.137 177.137 176.466 0.671 RESID 21 (D): CA 53.514 53.514 53.903 -0.389 RESID 21 (D): CB 39.784 39.784 41.076 -1.292 RESID 21 (D): H 8.823 8.823 8.007 0.816 RESID 22 (G): N 109.625 109.625 107.893 1.732 RESID 22 (G): C 173.782 173.782 173.495 0.287 RESID 22 (G): CA 45.916 45.916 44.990 0.926 RESID 22 (G): H 8.448 8.448 8.363 0.085 RESID 23 (V): N 124.643 124.643 119.613 5.030 RESID 23 (V): HA 3.850 3.850 4.385 -0.535 RESID 23 (V): CA 61.747 61.747 59.468 2.279 RESID 23 (V): CB 33.045 33.045 34.030 -0.985 RESID 23 (V): H 7.755 7.755 7.494 0.261 RESID 24 (T): N 124.128 124.128 124.136 -0.008 RESID 24 (T): HA 4.751 4.751 4.330 0.421 RESID 24 (T): C 174.674 174.674 173.389 1.285 RESID 24 (T): CA 62.517 62.517 62.773 -0.256 RESID 24 (T): CB 69.332 69.332 69.050 0.282 RESID 24 (T): H 8.204 8.204 8.233 -0.029 RESID 25 (Y): N 130.525 130.525 127.626 2.899 RESID 25 (Y): HA 4.580 4.580 4.622 -0.042 RESID 25 (Y): C 176.958 176.958 175.894 1.064 RESID 25 (Y): CA 58.112 58.112 56.729 1.383 RESID 25 (Y): CB 40.957 40.957 40.710 0.247 RESID 25 (Y): H 9.528 9.528 8.835 0.693 RESID 26 (S): N 118.275 118.275 118.929 -0.654 RESID 26 (S): HA 3.688 3.688 3.631 0.057 RESID 26 (S): C 172.371 172.371 172.562 -0.191 RESID 26 (S): CA 61.334 61.334 61.607 -0.273 RESID 26 (S): CB 63.624 63.624 63.629 -0.005 RESID 26 (S): H 9.300 9.300 9.311 -0.011 RESID 27 (N): N 109.467 109.467 110.562 -1.095 RESID 27 (N): HA 5.456 5.456 5.383 0.073 RESID 27 (N): CA 51.882 51.882 51.726 0.156 RESID 27 (N): CB 36.669 36.669 38.390 -1.721 RESID 27 (N): H 7.341 7.341 7.348 -0.007 RESID 28 (P): HA 4.225 4.225 4.127 0.098 RESID 28 (P): C 177.600 177.600 178.090 -0.490 RESID 28 (P): CA 65.794 65.794 66.397 -0.603 RESID 28 (P): CB 32.317 32.317 31.641 0.676 RESID 29 (C): N 120.684 120.684 112.692 7.992 RESID 29 (C): HA 4.371 4.371 4.202 0.169 RESID 29 (C): C 177.390 177.390 176.898 0.492 RESID 29 (C): CA 60.240 60.240 60.906 -0.666 RESID 29 (C): CB 36.524 36.524 26.169 10.355 RESID 29 (C): H 8.275 8.275 8.422 -0.147 RESID 30 (N): N 122.591 122.591 121.144 1.447 RESID 30 (N): HA 4.515 4.515 4.408 0.107 RESID 30 (N): C 178.484 178.484 176.981 1.503 RESID 30 (N): CA 57.010 57.010 56.349 0.661 RESID 30 (N): CB 39.559 39.559 38.864 0.695 RESID 30 (N): H 8.653 8.653 8.612 0.041 RESID 31 (F): N 121.793 121.793 120.388 1.405 RESID 31 (F): HA 3.222 3.222 3.181 0.041 RESID 31 (F): C 175.893 175.893 176.762 -0.869 RESID 31 (F): CA 61.887 61.887 61.116 0.771 RESID 31 (F): CB 38.828 38.828 39.089 -0.261 RESID 31 (F): H 7.848 7.848 7.815 0.033 RESID 32 (S): N 116.875 116.875 116.059 0.816 RESID 32 (S): HA 3.785 3.785 3.971 -0.186 RESID 32 (S): C 175.874 175.874 176.569 -0.695 RESID 32 (S): CA 61.991 61.991 62.260 -0.269 RESID 32 (S): CB 62.697 62.697 63.037 -0.340 RESID 32 (S): H 8.661 8.661 8.783 -0.122 RESID 33 (A): N 122.924 122.924 123.665 -0.741 RESID 33 (A): HA 3.877 3.877 4.394 -0.517 RESID 33 (A): C 178.824 178.824 179.379 -0.555 RESID 33 (A): CA 55.115 55.115 54.555 0.560 RESID 33 (A): CB 18.889 18.889 18.349 0.540 RESID 33 (A): H 7.977 7.977 8.199 -0.222 RESID 34 (Q): N 119.261 119.261 118.678 0.583 RESID 34 (Q): HA 3.595 3.595 4.031 -0.436 RESID 34 (Q): C 178.745 178.745 178.513 0.232 RESID 34 (Q): CA 58.880 58.880 58.319 0.561 RESID 34 (Q): CB 27.349 27.349 28.466 -1.117 RESID 34 (Q): H 7.177 7.177 7.858 -0.681 RESID 35 (Q): N 122.346 122.346 118.282 4.064 RESID 35 (Q): HA 4.008 4.008 4.018 -0.010 RESID 35 (Q): C 176.948 176.948 178.098 -1.150 RESID 35 (Q): CA 57.174 57.174 57.803 -0.629 RESID 35 (Q): CB 29.865 29.865 28.274 1.591 RESID 35 (Q): H 7.716 7.716 7.934 -0.218 RESID 36 (E): N 114.288 114.288 118.307 -4.019 RESID 36 (E): HA 3.891 3.891 4.038 -0.147 RESID 36 (E): C 179.191 179.191 178.178 1.013 RESID 36 (E): CA 58.444 58.444 58.586 -0.142 RESID 36 (E): CB 30.860 30.860 29.312 1.548 RESID 36 (E): H 8.239 8.239 8.120 0.119 RESID 37 (Q): N 112.767 112.767 117.138 -4.371 RESID 37 (Q): HA 4.382 4.382 4.501 -0.119 RESID 37 (Q): C 177.125 177.125 176.478 0.647 RESID 37 (Q): CA 56.848 56.848 57.846 -0.998 RESID 37 (Q): CB 30.442 30.442 30.861 -0.419 RESID 37 (Q): H 7.644 7.644 7.679 -0.035 RESID 38 (C): N 115.172 115.172 115.366 -0.194 RESID 38 (C): HA 5.033 5.033 4.618 0.415 RESID 38 (C): C 174.561 174.561 174.571 -0.010 RESID 38 (C): CA 54.813 54.813 58.609 -3.796 RESID 38 (C): CB 41.981 41.981 29.394 12.587 RESID 38 (C): H 7.704 7.704 8.099 -0.395 RESID 39 (D): N 118.112 118.112 120.956 -2.844 RESID 39 (D): HA 5.035 5.035 5.087 -0.052 RESID 39 (D): CA 51.652 51.652 51.214 0.438 RESID 39 (D): CB 41.995 41.995 42.378 -0.383 RESID 39 (D): H 7.824 7.824 7.907 -0.083 RESID 40 (P): HA 4.682 4.682 4.485 0.197 RESID 40 (P): C 177.751 177.751 176.695 1.056 RESID 40 (P): CA 63.531 63.531 63.393 0.138 RESID 40 (P): CB 32.479 32.479 32.173 0.306 RESID 41 (N): N 114.538 114.538 115.651 -1.113 RESID 41 (N): HA 4.710 4.710 4.812 -0.102 RESID 41 (N): C 175.877 175.877 174.993 0.884 RESID 41 (N): CA 53.533 53.533 53.157 0.376 RESID 41 (N): CB 39.317 39.317 39.365 -0.048 RESID 41 (N): H 8.183 8.183 7.975 0.208 RESID 42 (I): N 117.609 117.609 116.741 0.868 RESID 42 (I): HA 4.188 4.188 4.496 -0.308 RESID 42 (I): C 174.947 174.947 174.499 0.448 RESID 42 (I): CA 62.863 62.863 59.610 3.253 RESID 42 (I): CB 39.653 39.653 40.228 -0.575 RESID 42 (I): H 7.260 7.260 7.202 0.058 RESID 43 (T): N 114.448 114.448 115.330 -0.882 RESID 43 (T): HA 4.814 4.814 4.850 -0.036 RESID 43 (T): C 173.737 173.737 173.942 -0.205 RESID 43 (T): CA 60.118 60.118 60.304 -0.186 RESID 43 (T): CB 72.559 72.559 71.080 1.479 RESID 43 (T): H 8.828 8.828 8.243 0.585 RESID 44 (I): N 121.256 121.256 121.153 0.103 RESID 44 (I): HA 3.475 3.475 3.904 -0.429 RESID 44 (I): C 176.400 176.400 176.347 0.053 RESID 44 (I): CA 62.849 62.849 62.368 0.481 RESID 44 (I): CB 37.712 37.712 36.954 0.758 RESID 44 (I): H 8.487 8.487 8.435 0.052 RESID 45 (A): N 140.640 140.640 132.651 7.989 RESID 45 (A): HA 4.210 4.210 4.321 -0.111 RESID 45 (A): C 178.725 178.725 177.195 1.530 RESID 45 (A): CA 54.537 54.537 53.517 1.020 RESID 45 (A): CB 19.216 19.216 20.252 -1.036 RESID 45 (A): H 9.195 9.195 8.957 0.238 RESID 46 (H): N 106.909 106.909 110.428 -3.519 RESID 46 (H): HA 4.608 4.608 4.749 -0.141 RESID 46 (H): C 173.062 173.062 173.084 -0.022 RESID 46 (H): CA 54.573 54.573 55.062 -0.489 RESID 46 (H): CB 29.351 29.351 30.133 -0.782 RESID 46 (H): H 7.240 7.240 7.428 -0.188 RESID 47 (M): N 119.326 119.326 120.687 -1.361 RESID 47 (M): HA 4.655 4.655 4.185 0.470 RESID 47 (M): C 179.036 179.036 177.118 1.918 RESID 47 (M): CA 54.965 54.965 56.714 -1.749 RESID 47 (M): CB 31.458 31.458 33.482 -2.024 RESID 47 (M): H 9.092 9.092 8.674 0.418 RESID 48 (G): N 114.963 114.963 109.354 5.609 RESID 48 (G): C 170.539 170.539 173.058 -2.519 RESID 48 (G): CA 44.288 44.288 44.228 0.060 RESID 48 (G): H 8.162 8.162 8.550 -0.388 RESID 49 (E): N 113.303 113.303 121.363 -8.060 RESID 49 (E): HA 3.971 3.971 4.255 -0.284 RESID 49 (E): C 178.243 178.243 176.504 1.739 RESID 49 (E): CA 56.770 56.770 55.727 1.043 RESID 49 (E): CB 30.475 30.475 30.376 0.099 RESID 49 (E): H 8.225 8.225 8.371 -0.146 N HA C CA CB H RESID 3 (D): 0.603 -0.399 ----- ----- ----- 0.252 RESID 4 (C): 2.464 -0.149 -0.239 0.435 8.295 -0.042 RESID 5 (V): 6.060 0.308 -0.384 -0.330 1.058 0.099 RESID 6 (G): -0.098 ----- 0.269 0.863 ----- 0.382 RESID 7 (R): 2.467 -0.019 0.507 0.628 0.783 0.438 RESID 8 (K): 2.798 0.043 -1.269 0.703 2.545 -0.194 RESID 9 (A): -1.256 0.117 -0.051 -0.118 -2.062 -0.069 RESID 10 (C): 0.024 0.219 1.702 -5.553 11.183 -0.466 RESID 11 (T): -1.883 -0.195 -0.147 -0.058 0.492 -0.123 RESID 12 (R): -0.051 0.089 -0.189 -1.502 -1.623 0.191 RESID 13 (E): 4.388 -0.268 1.176 1.796 -2.389 0.131 RESID 14 (W): -1.190 0.142 0.444 0.362 0.146 -0.163 RESID 15 (Y): 4.252 -0.254 ----- ----- -1.612 0.894 RESID 16 (P): ----- -0.520 1.379 0.434 0.451 ----- RESID 17 (V): -1.137 -0.491 -1.271 1.052 0.929 -0.269 RESID 18 (C): 4.059 -0.206 0.678 -2.489 8.497 -0.155 RESID 19 (G): 2.970 ----- 1.450 0.375 ----- 0.409 RESID 20 (S): 1.586 -0.137 -1.288 0.529 -0.993 1.085 RESID 21 (D): 2.098 -0.129 0.671 -0.389 -1.292 0.816 RESID 22 (G): 1.732 ----- 0.287 0.926 ----- 0.085 RESID 23 (V): 5.030 -0.535 ----- 2.279 -0.985 0.261 RESID 24 (T): -0.008 0.421 1.285 -0.256 0.282 -0.029 RESID 25 (Y): 2.899 -0.042 1.064 1.383 0.247 0.693 RESID 26 (S): -0.654 0.057 -0.191 -0.273 -0.005 -0.011 RESID 27 (N): -1.095 0.073 ----- 0.156 -1.721 -0.007 RESID 28 (P): ----- 0.098 -0.490 -0.603 0.676 ----- RESID 29 (C): 7.992 0.169 0.492 -0.666 10.355 -0.147 RESID 30 (N): 1.447 0.107 1.503 0.661 0.695 0.041 RESID 31 (F): 1.405 0.041 -0.869 0.771 -0.261 0.033 RESID 32 (S): 0.816 -0.186 -0.695 -0.269 -0.340 -0.122 RESID 33 (A): -0.741 -0.517 -0.555 0.560 0.540 -0.222 RESID 34 (Q): 0.583 -0.436 0.232 0.561 -1.117 -0.681 RESID 35 (Q): 4.064 -0.010 -1.150 -0.629 1.591 -0.218 RESID 36 (E): -4.019 -0.147 1.013 -0.142 1.548 0.119 RESID 37 (Q): -4.371 -0.119 0.647 -0.998 -0.419 -0.035 RESID 38 (C): -0.194 0.415 -0.010 -3.796 12.587 -0.395 RESID 39 (D): -2.844 -0.052 ----- 0.438 -0.383 -0.083 RESID 40 (P): ----- 0.197 1.056 0.138 0.306 ----- RESID 41 (N): -1.113 -0.102 0.884 0.376 -0.048 0.208 RESID 42 (I): 0.868 -0.308 0.448 3.253 -0.575 0.058 RESID 43 (T): -0.882 -0.036 -0.205 -0.186 1.479 0.585 RESID 44 (I): 0.103 -0.429 0.053 0.481 0.758 0.052 RESID 45 (A): 7.989 -0.111 1.530 1.020 -1.036 0.238 RESID 46 (H): -3.519 -0.141 -0.022 -0.489 -0.782 -0.188 RESID 47 (M): -1.361 0.470 1.918 -1.749 -2.024 0.418 RESID 48 (G): 5.609 ----- -2.519 0.060 ----- -0.388 RESID 49 (E): -8.060 -0.284 1.739 1.043 0.099 -0.146 DATA CS_STAT_INFO N RMS: 3.265 ppm Count: 45 Average Difference: -0.896 +/- 3.175 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 51 Average Difference: 0.059 +/- 0.300 ppm DATA CS_STAT_INFO C RMS: 1.005 ppm Count: 42 Average Difference: -0.259 +/- 0.983 ppm DATA CS_STAT_INFO CA RMS: 1.399 ppm Count: 46 Average Difference: -0.032 +/- 1.414 ppm DATA CS_STAT_INFO CB RMS: 3.674 ppm Count: 43 Average Difference: -1.052 +/- 3.562 ppm DATA CS_STAT_INFO HN RMS: 0.362 ppm Count: 45 Average Difference: -0.080 +/- 0.357 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.587 120.587 116.817 3.770 RESID 2 (E): HA 4.778 4.778 3.977 0.801 RESID 2 (E): CA 56.919 56.919 59.004 -2.085 RESID 2 (E): CB 30.334 30.334 28.450 1.884 RESID 2 (E): H 8.777 8.777 8.716 0.061 RESID 3 (D): N 121.555 121.555 122.588 -1.033 RESID 3 (D): HA 4.543 4.543 4.864 -0.321 RESID 3 (D): H 8.491 8.491 8.330 0.161 RESID 4 (C): N 122.792 122.792 119.622 3.170 RESID 4 (C): HA 4.587 4.587 4.728 -0.141 RESID 4 (C): C 173.506 173.506 172.956 0.550 RESID 4 (C): CA 57.905 57.905 58.113 -0.208 RESID 4 (C): CB 38.220 38.220 30.487 7.733 RESID 4 (C): H 8.347 8.347 8.443 -0.096 RESID 5 (V): N 130.233 130.233 124.373 5.860 RESID 5 (V): HA 4.591 4.591 4.319 0.272 RESID 5 (V): C 175.872 175.872 175.628 0.244 RESID 5 (V): CA 61.756 61.756 61.643 0.113 RESID 5 (V): CB 34.641 34.641 33.816 0.826 RESID 5 (V): H 8.597 8.597 8.170 0.427 RESID 6 (G): N 115.595 115.595 115.953 -0.358 RESID 6 (G): C 173.454 173.454 172.504 0.950 RESID 6 (G): CA 45.527 45.527 44.893 0.634 RESID 6 (G): H 8.836 8.836 8.509 0.327 RESID 7 (R): N 124.372 124.372 124.597 -0.225 RESID 7 (R): HA 4.637 4.637 4.616 0.021 RESID 7 (R): C 175.190 175.190 174.401 0.789 RESID 7 (R): CA 55.528 55.528 55.463 0.065 RESID 7 (R): CB 32.434 32.434 32.044 0.390 RESID 7 (R): H 8.760 8.760 8.356 0.404 RESID 8 (K): N 126.364 126.364 126.595 -0.231 RESID 8 (K): HA 4.435 4.435 4.413 0.022 RESID 8 (K): C 174.455 174.455 175.386 -0.931 RESID 8 (K): CA 55.630 55.630 55.310 0.320 RESID 8 (K): CB 36.088 36.088 33.944 2.144 RESID 8 (K): H 8.497 8.497 8.754 -0.257 RESID 9 (A): N 126.059 126.059 126.824 -0.765 RESID 9 (A): HA 4.462 4.462 4.329 0.133 RESID 9 (A): C 176.690 176.690 176.652 0.038 RESID 9 (A): CA 52.255 52.255 52.398 -0.143 RESID 9 (A): CB 17.072 17.072 18.896 -1.824 RESID 9 (A): H 8.339 8.339 8.338 0.001 RESID 10 (C): N 123.013 123.013 123.156 -0.143 RESID 10 (C): HA 5.070 5.070 4.822 0.248 RESID 10 (C): C 175.913 175.913 173.156 2.757 RESID 10 (C): CA 52.909 52.909 58.831 -5.922 RESID 10 (C): CB 41.080 41.080 30.030 11.050 RESID 10 (C): H 8.103 8.103 8.520 -0.417 RESID 11 (T): N 113.789 113.789 118.840 -5.051 RESID 11 (T): HA 4.510 4.510 4.638 -0.128 RESID 11 (T): C 174.887 174.887 174.042 0.845 RESID 11 (T): CA 61.918 61.918 62.833 -0.915 RESID 11 (T): CB 69.543 69.543 68.816 0.727 RESID 11 (T): H 8.272 8.272 8.367 -0.095 RESID 12 (R): N 120.274 120.274 120.582 -0.308 RESID 12 (R): HA 4.451 4.451 4.576 -0.125 RESID 12 (R): C 176.188 176.188 175.564 0.624 RESID 12 (R): CA 55.853 55.853 55.770 0.083 RESID 12 (R): CB 29.473 29.473 31.406 -1.933 RESID 12 (R): H 8.585 8.585 8.645 -0.060 RESID 13 (E): N 122.312 122.312 118.979 3.333 RESID 13 (E): HA 4.206 4.206 4.432 -0.226 RESID 13 (E): C 175.542 175.542 174.284 1.258 RESID 13 (E): CA 57.303 57.303 56.085 1.218 RESID 13 (E): CB 30.201 30.201 32.211 -2.010 RESID 13 (E): H 8.069 8.069 7.748 0.321 RESID 14 (W): N 126.929 126.929 128.138 -1.209 RESID 14 (W): HA 5.125 5.125 5.163 -0.038 RESID 14 (W): C 174.853 174.853 174.593 0.260 RESID 14 (W): CA 56.388 56.388 55.838 0.550 RESID 14 (W): CB 29.804 29.804 30.039 -0.235 RESID 14 (W): H 8.823 8.823 8.836 -0.013 RESID 15 (Y): N 129.982 129.982 125.886 4.096 RESID 15 (Y): HA 4.522 4.522 4.770 -0.248 RESID 15 (Y): CB 38.301 38.301 39.669 -1.368 RESID 15 (Y): H 8.949 8.949 7.899 1.050 RESID 16 (P): HA 4.094 4.094 4.932 -0.838 RESID 16 (P): C 177.191 177.191 176.014 1.177 RESID 16 (P): CA 62.523 62.523 61.789 0.734 RESID 16 (P): CB 32.836 32.836 32.535 0.301 RESID 17 (V): N 114.809 114.809 116.564 -1.755 RESID 17 (V): HA 4.184 4.184 4.678 -0.494 RESID 17 (V): C 172.678 172.678 173.682 -1.004 RESID 17 (V): CA 60.249 60.249 59.049 1.200 RESID 17 (V): CB 36.086 36.086 34.763 1.323 RESID 17 (V): H 8.355 8.355 8.830 -0.475 RESID 18 (C): N 123.493 123.493 119.485 4.008 RESID 18 (C): HA 5.217 5.217 5.276 -0.059 RESID 18 (C): C 175.720 175.720 174.671 1.049 RESID 18 (C): CA 53.874 53.874 56.566 -2.692 RESID 18 (C): CB 38.042 38.042 29.301 8.741 RESID 18 (C): H 8.245 8.245 8.649 -0.404 RESID 19 (G): N 116.182 116.182 114.201 1.981 RESID 19 (G): C 176.356 176.356 174.877 1.479 RESID 19 (G): CA 45.350 45.350 44.937 0.413 RESID 19 (G): H 9.676 9.676 9.600 0.076 RESID 20 (S): N 119.167 119.167 118.053 1.114 RESID 20 (S): HA 4.147 4.147 4.259 -0.112 RESID 20 (S): C 173.922 173.922 175.145 -1.223 RESID 20 (S): CA 61.110 61.110 60.475 0.635 RESID 20 (S): CB 62.104 62.104 62.969 -0.865 RESID 20 (S): H 9.783 9.783 8.807 0.976 RESID 21 (D): N 120.973 120.973 119.068 1.905 RESID 21 (D): HA 4.512 4.512 4.596 -0.084 RESID 21 (D): C 177.137 177.137 176.812 0.325 RESID 21 (D): CA 53.514 53.514 54.350 -0.836 RESID 21 (D): CB 39.784 39.784 41.264 -1.480 RESID 21 (D): H 8.823 8.823 8.090 0.733 RESID 22 (G): N 109.625 109.625 108.706 0.919 RESID 22 (G): C 173.782 173.782 173.540 0.242 RESID 22 (G): CA 45.916 45.916 45.073 0.843 RESID 22 (G): H 8.448 8.448 8.500 -0.052 RESID 23 (V): N 124.643 124.643 120.028 4.615 RESID 23 (V): HA 3.850 3.850 4.324 -0.474 RESID 23 (V): CA 61.747 61.747 59.754 1.994 RESID 23 (V): CB 33.045 33.045 34.113 -1.068 RESID 23 (V): H 7.755 7.755 7.567 0.188 RESID 24 (T): N 124.128 124.128 123.238 0.890 RESID 24 (T): HA 4.751 4.751 4.584 0.167 RESID 24 (T): C 174.674 174.674 173.603 1.071 RESID 24 (T): CA 62.517 62.517 61.573 0.944 RESID 24 (T): CB 69.332 69.332 69.218 0.114 RESID 24 (T): H 8.204 8.204 8.469 -0.265 RESID 25 (Y): N 130.525 130.525 127.991 2.534 RESID 25 (Y): HA 4.580 4.580 4.884 -0.304 RESID 25 (Y): C 176.958 176.958 176.511 0.447 RESID 25 (Y): CA 58.112 58.112 57.416 0.696 RESID 25 (Y): CB 40.957 40.957 40.054 0.902 RESID 25 (Y): H 9.528 9.528 9.098 0.430 RESID 26 (S): N 118.275 118.275 117.862 0.413 RESID 26 (S): HA 3.688 3.688 3.571 0.117 RESID 26 (S): C 172.371 172.371 172.736 -0.365 RESID 26 (S): CA 61.334 61.334 60.169 1.165 RESID 26 (S): CB 63.624 63.624 63.312 0.312 RESID 26 (S): H 9.300 9.300 9.289 0.011 RESID 27 (N): N 109.467 109.467 109.635 -0.168 RESID 27 (N): HA 5.456 5.456 5.421 0.035 RESID 27 (N): CA 51.882 51.882 51.849 0.033 RESID 27 (N): CB 36.669 36.669 37.868 -1.199 RESID 27 (N): H 7.341 7.341 7.271 0.070 RESID 28 (P): HA 4.225 4.225 4.198 0.027 RESID 28 (P): C 177.600 177.600 178.329 -0.729 RESID 28 (P): CA 65.794 65.794 66.042 -0.248 RESID 28 (P): CB 32.317 32.317 31.443 0.874 RESID 29 (C): N 120.684 120.684 116.592 4.092 RESID 29 (C): HA 4.371 4.371 4.250 0.121 RESID 29 (C): C 177.390 177.390 177.289 0.101 RESID 29 (C): CA 60.240 60.240 61.175 -0.935 RESID 29 (C): CB 36.524 36.524 26.180 10.344 RESID 29 (C): H 8.275 8.275 8.362 -0.087 RESID 30 (N): N 122.591 122.591 119.489 3.102 RESID 30 (N): HA 4.515 4.515 4.486 0.029 RESID 30 (N): C 178.484 178.484 177.350 1.134 RESID 30 (N): CA 57.010 57.010 56.471 0.539 RESID 30 (N): CB 39.559 39.559 38.814 0.745 RESID 30 (N): H 8.653 8.653 8.878 -0.225 RESID 31 (F): N 121.793 121.793 120.698 1.095 RESID 31 (F): HA 3.222 3.222 3.047 0.175 RESID 31 (F): C 175.893 175.893 176.778 -0.885 RESID 31 (F): CA 61.887 61.887 61.065 0.822 RESID 31 (F): CB 38.828 38.828 38.887 -0.059 RESID 31 (F): H 7.848 7.848 8.094 -0.246 RESID 32 (S): N 116.875 116.875 116.190 0.685 RESID 32 (S): HA 3.785 3.785 3.822 -0.037 RESID 32 (S): C 175.874 175.874 176.574 -0.700 RESID 32 (S): CA 61.991 61.991 61.825 0.166 RESID 32 (S): CB 62.697 62.697 62.806 -0.109 RESID 32 (S): H 8.661 8.661 8.772 -0.111 RESID 33 (A): N 122.924 122.924 123.425 -0.501 RESID 33 (A): HA 3.877 3.877 4.164 -0.287 RESID 33 (A): C 178.824 178.824 179.554 -0.730 RESID 33 (A): CA 55.115 55.115 54.763 0.352 RESID 33 (A): CB 18.889 18.889 18.133 0.756 RESID 33 (A): H 7.977 7.977 7.937 0.040 RESID 34 (Q): N 119.261 119.261 118.927 0.334 RESID 34 (Q): HA 3.595 3.595 3.998 -0.403 RESID 34 (Q): C 178.745 178.745 178.363 0.382 RESID 34 (Q): CA 58.880 58.880 58.463 0.417 RESID 34 (Q): CB 27.349 27.349 28.432 -1.083 RESID 34 (Q): H 7.177 7.177 7.959 -0.782 RESID 35 (Q): N 122.346 122.346 117.258 5.088 RESID 35 (Q): HA 4.008 4.008 3.907 0.101 RESID 35 (Q): C 176.948 176.948 177.480 -0.532 RESID 35 (Q): CA 57.174 57.174 57.728 -0.554 RESID 35 (Q): CB 29.865 29.865 28.351 1.514 RESID 35 (Q): H 7.716 7.716 7.880 -0.164 RESID 36 (E): N 114.288 114.288 116.600 -2.312 RESID 36 (E): HA 3.891 3.891 4.062 -0.171 RESID 36 (E): C 179.191 179.191 178.119 1.072 RESID 36 (E): CA 58.444 58.444 58.049 0.395 RESID 36 (E): CB 30.860 30.860 29.295 1.565 RESID 36 (E): H 8.239 8.239 7.777 0.462 RESID 37 (Q): N 112.767 112.767 117.372 -4.605 RESID 37 (Q): HA 4.382 4.382 4.330 0.052 RESID 37 (Q): C 177.125 177.125 176.534 0.591 RESID 37 (Q): CA 56.848 56.848 58.242 -1.394 RESID 37 (Q): CB 30.442 30.442 30.108 0.334 RESID 37 (Q): H 7.644 7.644 7.689 -0.045 RESID 38 (C): N 115.172 115.172 114.632 0.540 RESID 38 (C): HA 5.033 5.033 4.676 0.357 RESID 38 (C): C 174.561 174.561 173.915 0.646 RESID 38 (C): CA 54.813 54.813 58.934 -4.121 RESID 38 (C): CB 41.981 41.981 29.967 12.014 RESID 38 (C): H 7.704 7.704 7.958 -0.254 RESID 39 (D): N 118.112 118.112 121.010 -2.898 RESID 39 (D): HA 5.035 5.035 5.094 -0.059 RESID 39 (D): CA 51.652 51.652 51.405 0.247 RESID 39 (D): CB 41.995 41.995 42.802 -0.807 RESID 39 (D): H 7.824 7.824 8.020 -0.196 RESID 40 (P): HA 4.682 4.682 4.333 0.349 RESID 40 (P): C 177.751 177.751 176.731 1.020 RESID 40 (P): CA 63.531 63.531 63.905 -0.374 RESID 40 (P): CB 32.479 32.479 31.975 0.504 RESID 41 (N): N 114.538 114.538 114.661 -0.123 RESID 41 (N): HA 4.710 4.710 4.632 0.078 RESID 41 (N): C 175.877 175.877 175.807 0.070 RESID 41 (N): CA 53.533 53.533 53.406 0.127 RESID 41 (N): CB 39.317 39.317 39.873 -0.556 RESID 41 (N): H 8.183 8.183 7.921 0.262 RESID 42 (I): N 117.609 117.609 118.648 -1.039 RESID 42 (I): HA 4.188 4.188 4.242 -0.054 RESID 42 (I): C 174.947 174.947 174.906 0.041 RESID 42 (I): CA 62.863 62.863 61.478 1.385 RESID 42 (I): CB 39.653 39.653 38.935 0.718 RESID 42 (I): H 7.260 7.260 7.383 -0.123 RESID 43 (T): N 114.448 114.448 114.188 0.260 RESID 43 (T): HA 4.814 4.814 4.719 0.095 RESID 43 (T): C 173.737 173.737 174.159 -0.422 RESID 43 (T): CA 60.118 60.118 59.552 0.566 RESID 43 (T): CB 72.559 72.559 71.048 1.511 RESID 43 (T): H 8.828 8.828 8.018 0.810 RESID 44 (I): N 121.256 121.256 120.979 0.277 RESID 44 (I): HA 3.475 3.475 3.799 -0.324 RESID 44 (I): C 176.400 176.400 176.331 0.069 RESID 44 (I): CA 62.849 62.849 62.379 0.470 RESID 44 (I): CB 37.712 37.712 37.193 0.519 RESID 44 (I): H 8.487 8.487 8.393 0.094 RESID 45 (A): N 140.640 140.640 131.903 8.737 RESID 45 (A): HA 4.210 4.210 4.269 -0.059 RESID 45 (A): C 178.725 178.725 177.341 1.384 RESID 45 (A): CA 54.537 54.537 53.656 0.881 RESID 45 (A): CB 19.216 19.216 20.100 -0.884 RESID 45 (A): H 9.195 9.195 8.969 0.226 RESID 46 (H): N 106.909 106.909 110.088 -3.179 RESID 46 (H): HA 4.608 4.608 4.725 -0.117 RESID 46 (H): C 173.062 173.062 172.962 0.100 RESID 46 (H): CA 54.573 54.573 54.831 -0.258 RESID 46 (H): CB 29.351 29.351 30.257 -0.906 RESID 46 (H): H 7.240 7.240 7.457 -0.217 RESID 47 (M): N 119.326 119.326 121.967 -2.641 RESID 47 (M): HA 4.655 4.655 4.138 0.517 RESID 47 (M): C 179.036 179.036 176.293 2.743 RESID 47 (M): CA 54.965 54.965 56.572 -1.607 RESID 47 (M): CB 31.458 31.458 33.226 -1.768 RESID 47 (M): H 9.092 9.092 8.692 0.400 RESID 48 (G): N 114.963 114.963 112.143 2.820 RESID 48 (G): C 170.539 170.539 172.235 -1.696 RESID 48 (G): CA 44.288 44.288 44.279 0.009 RESID 48 (G): H 8.162 8.162 8.536 -0.374 RESID 49 (E): N 113.303 113.303 120.672 -7.369 RESID 49 (E): HA 3.971 3.971 4.389 -0.418 RESID 49 (E): C 178.243 178.243 176.286 1.957 RESID 49 (E): CA 56.770 56.770 56.097 0.673 RESID 49 (E): CB 30.475 30.475 30.205 0.270 RESID 49 (E): H 8.225 8.225 8.575 -0.350 N HA C CA CB H RESID 3 (D): -1.033 -0.321 ----- ----- ----- 0.161 RESID 4 (C): 3.170 -0.141 0.550 -0.208 7.733 -0.096 RESID 5 (V): 5.860 0.272 0.244 0.113 0.826 0.427 RESID 6 (G): -0.358 ----- 0.950 0.634 ----- 0.327 RESID 7 (R): -0.225 0.021 0.789 0.065 0.390 0.404 RESID 8 (K): -0.231 0.022 -0.931 0.320 2.144 -0.257 RESID 9 (A): -0.765 0.133 0.038 -0.143 -1.824 0.001 RESID 10 (C): -0.143 0.248 2.757 -5.922 11.050 -0.417 RESID 11 (T): -5.051 -0.128 0.845 -0.915 0.727 -0.095 RESID 12 (R): -0.308 -0.125 0.624 0.083 -1.933 -0.060 RESID 13 (E): 3.333 -0.226 1.258 1.218 -2.010 0.321 RESID 14 (W): -1.209 -0.038 0.260 0.550 -0.235 -0.013 RESID 15 (Y): 4.096 -0.248 ----- ----- -1.368 1.050 RESID 16 (P): ----- -0.838 1.177 0.734 0.301 ----- RESID 17 (V): -1.755 -0.494 -1.004 1.200 1.323 -0.475 RESID 18 (C): 4.008 -0.059 1.049 -2.692 8.741 -0.404 RESID 19 (G): 1.981 ----- 1.479 0.413 ----- 0.076 RESID 20 (S): 1.114 -0.112 -1.223 0.635 -0.865 0.976 RESID 21 (D): 1.905 -0.084 0.325 -0.836 -1.480 0.733 RESID 22 (G): 0.919 ----- 0.242 0.843 ----- -0.052 RESID 23 (V): 4.615 -0.474 ----- 1.994 -1.068 0.188 RESID 24 (T): 0.890 0.167 1.071 0.944 0.114 -0.265 RESID 25 (Y): 2.534 -0.304 0.447 0.696 0.902 0.430 RESID 26 (S): 0.413 0.117 -0.365 1.165 0.312 0.011 RESID 27 (N): -0.168 0.035 ----- 0.033 -1.199 0.070 RESID 28 (P): ----- 0.027 -0.729 -0.248 0.874 ----- RESID 29 (C): 4.092 0.121 0.101 -0.935 10.344 -0.087 RESID 30 (N): 3.102 0.029 1.134 0.539 0.745 -0.225 RESID 31 (F): 1.095 0.175 -0.885 0.822 -0.059 -0.246 RESID 32 (S): 0.685 -0.037 -0.700 0.166 -0.109 -0.111 RESID 33 (A): -0.501 -0.287 -0.730 0.352 0.756 0.040 RESID 34 (Q): 0.334 -0.403 0.382 0.417 -1.083 -0.782 RESID 35 (Q): 5.088 0.101 -0.532 -0.554 1.514 -0.164 RESID 36 (E): -2.312 -0.171 1.072 0.395 1.565 0.462 RESID 37 (Q): -4.605 0.052 0.591 -1.394 0.334 -0.045 RESID 38 (C): 0.540 0.357 0.646 -4.121 12.014 -0.254 RESID 39 (D): -2.898 -0.059 ----- 0.247 -0.807 -0.196 RESID 40 (P): ----- 0.349 1.020 -0.374 0.504 ----- RESID 41 (N): -0.123 0.078 0.070 0.127 -0.556 0.262 RESID 42 (I): -1.039 -0.054 0.041 1.385 0.718 -0.123 RESID 43 (T): 0.260 0.095 -0.422 0.566 1.511 0.810 RESID 44 (I): 0.277 -0.324 0.069 0.470 0.519 0.094 RESID 45 (A): 8.737 -0.059 1.384 0.881 -0.884 0.226 RESID 46 (H): -3.179 -0.117 0.100 -0.258 -0.906 -0.217 RESID 47 (M): -2.641 0.517 2.743 -1.607 -1.768 0.400 RESID 48 (G): 2.820 ----- -1.696 0.009 ----- -0.374 RESID 49 (E): -7.369 -0.418 1.957 0.673 0.270 -0.350 DATA CS_STAT_INFO N RMS: 3.053 ppm Count: 45 Average Difference: -0.661 +/- 3.014 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 51 Average Difference: 0.023 +/- 0.316 ppm DATA CS_STAT_INFO C RMS: 1.038 ppm Count: 42 Average Difference: -0.386 +/- 0.976 ppm DATA CS_STAT_INFO CA RMS: 1.389 ppm Count: 46 Average Difference: 0.078 +/- 1.402 ppm DATA CS_STAT_INFO CB RMS: 3.601 ppm Count: 43 Average Difference: -1.162 +/- 3.448 ppm DATA CS_STAT_INFO HN RMS: 0.380 ppm Count: 45 Average Difference: -0.049 +/- 0.381 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.587 120.587 119.618 0.969 RESID 2 (E): HA 4.778 4.778 4.002 0.776 RESID 2 (E): CA 56.919 56.919 58.759 -1.840 RESID 2 (E): CB 30.334 30.334 29.071 1.263 RESID 2 (E): H 8.777 8.777 8.538 0.239 RESID 3 (D): N 121.555 121.555 122.272 -0.717 RESID 3 (D): HA 4.543 4.543 4.916 -0.373 RESID 3 (D): H 8.491 8.491 8.043 0.448 RESID 4 (C): N 122.792 122.792 119.256 3.536 RESID 4 (C): HA 4.587 4.587 4.807 -0.220 RESID 4 (C): C 173.506 173.506 172.989 0.517 RESID 4 (C): CA 57.905 57.905 57.840 0.065 RESID 4 (C): CB 38.220 38.220 29.367 8.852 RESID 4 (C): H 8.347 8.347 8.422 -0.075 RESID 5 (V): N 130.233 130.233 125.700 4.533 RESID 5 (V): HA 4.591 4.591 4.256 0.335 RESID 5 (V): C 175.872 175.872 175.665 0.207 RESID 5 (V): CA 61.756 61.756 61.557 0.199 RESID 5 (V): CB 34.641 34.641 32.973 1.668 RESID 5 (V): H 8.597 8.597 8.119 0.478 RESID 6 (G): N 115.595 115.595 116.512 -0.917 RESID 6 (G): C 173.454 173.454 172.395 1.059 RESID 6 (G): CA 45.527 45.527 44.904 0.623 RESID 6 (G): H 8.836 8.836 8.602 0.234 RESID 7 (R): N 124.372 124.372 124.377 -0.005 RESID 7 (R): HA 4.637 4.637 5.047 -0.410 RESID 7 (R): C 175.190 175.190 174.917 0.273 RESID 7 (R): CA 55.528 55.528 55.321 0.207 RESID 7 (R): CB 32.434 32.434 32.833 -0.399 RESID 7 (R): H 8.760 8.760 8.303 0.457 RESID 8 (K): N 126.364 126.364 126.244 0.120 RESID 8 (K): HA 4.435 4.435 4.510 -0.075 RESID 8 (K): C 174.455 174.455 175.489 -1.034 RESID 8 (K): CA 55.630 55.630 54.370 1.260 RESID 8 (K): CB 36.088 36.088 34.361 1.726 RESID 8 (K): H 8.497 8.497 8.510 -0.013 RESID 9 (A): N 126.059 126.059 125.685 0.374 RESID 9 (A): HA 4.462 4.462 4.360 0.102 RESID 9 (A): C 176.690 176.690 176.764 -0.074 RESID 9 (A): CA 52.255 52.255 52.185 0.070 RESID 9 (A): CB 17.072 17.072 18.973 -1.901 RESID 9 (A): H 8.339 8.339 8.395 -0.056 RESID 10 (C): N 123.013 123.013 124.643 -1.630 RESID 10 (C): HA 5.070 5.070 4.716 0.354 RESID 10 (C): C 175.913 175.913 173.576 2.337 RESID 10 (C): CA 52.909 52.909 58.455 -5.546 RESID 10 (C): CB 41.080 41.080 30.124 10.956 RESID 10 (C): H 8.103 8.103 8.603 -0.500 RESID 11 (T): N 113.789 113.789 116.263 -2.474 RESID 11 (T): HA 4.510 4.510 4.617 -0.107 RESID 11 (T): C 174.887 174.887 174.325 0.562 RESID 11 (T): CA 61.918 61.918 62.243 -0.325 RESID 11 (T): CB 69.543 69.543 68.349 1.194 RESID 11 (T): H 8.272 8.272 8.409 -0.137 RESID 12 (R): N 120.274 120.274 120.988 -0.714 RESID 12 (R): HA 4.451 4.451 4.612 -0.162 RESID 12 (R): C 176.188 176.188 176.167 0.021 RESID 12 (R): CA 55.853 55.853 56.821 -0.968 RESID 12 (R): CB 29.473 29.473 31.608 -2.135 RESID 12 (R): H 8.585 8.585 8.734 -0.149 RESID 13 (E): N 122.312 122.312 118.693 3.619 RESID 13 (E): HA 4.206 4.206 4.461 -0.255 RESID 13 (E): C 175.542 175.542 174.026 1.516 RESID 13 (E): CA 57.303 57.303 55.904 1.399 RESID 13 (E): CB 30.201 30.201 31.647 -1.446 RESID 13 (E): H 8.069 8.069 7.977 0.092 RESID 14 (W): N 126.929 126.929 125.831 1.098 RESID 14 (W): HA 5.125 5.125 4.978 0.147 RESID 14 (W): C 174.853 174.853 174.111 0.742 RESID 14 (W): CA 56.388 56.388 56.063 0.325 RESID 14 (W): CB 29.804 29.804 30.084 -0.280 RESID 14 (W): H 8.823 8.823 8.678 0.145 RESID 15 (Y): N 129.982 129.982 124.906 5.076 RESID 15 (Y): HA 4.522 4.522 4.763 -0.241 RESID 15 (Y): CB 38.301 38.301 39.662 -1.361 RESID 15 (Y): H 8.949 8.949 7.895 1.054 RESID 16 (P): HA 4.094 4.094 4.688 -0.594 RESID 16 (P): C 177.191 177.191 175.958 1.233 RESID 16 (P): CA 62.523 62.523 62.081 0.442 RESID 16 (P): CB 32.836 32.836 32.162 0.674 RESID 17 (V): N 114.809 114.809 116.429 -1.620 RESID 17 (V): HA 4.184 4.184 4.845 -0.661 RESID 17 (V): C 172.678 172.678 173.902 -1.224 RESID 17 (V): CA 60.249 60.249 59.212 1.037 RESID 17 (V): CB 36.086 36.086 35.151 0.935 RESID 17 (V): H 8.355 8.355 8.686 -0.331 RESID 18 (C): N 123.493 123.493 119.400 4.093 RESID 18 (C): HA 5.217 5.217 5.418 -0.201 RESID 18 (C): C 175.720 175.720 175.050 0.670 RESID 18 (C): CA 53.874 53.874 55.902 -2.028 RESID 18 (C): CB 38.042 38.042 29.484 8.558 RESID 18 (C): H 8.245 8.245 8.294 -0.049 RESID 19 (G): N 116.182 116.182 113.202 2.980 RESID 19 (G): C 176.356 176.356 174.735 1.621 RESID 19 (G): CA 45.350 45.350 44.828 0.522 RESID 19 (G): H 9.676 9.676 9.326 0.350 RESID 20 (S): N 119.167 119.167 117.655 1.512 RESID 20 (S): HA 4.147 4.147 4.290 -0.143 RESID 20 (S): C 173.922 173.922 174.807 -0.885 RESID 20 (S): CA 61.110 61.110 60.529 0.581 RESID 20 (S): CB 62.104 62.104 63.072 -0.968 RESID 20 (S): H 9.783 9.783 8.622 1.161 RESID 21 (D): N 120.973 120.973 117.122 3.851 RESID 21 (D): HA 4.512 4.512 4.641 -0.129 RESID 21 (D): C 177.137 177.137 176.725 0.412 RESID 21 (D): CA 53.514 53.514 53.799 -0.285 RESID 21 (D): CB 39.784 39.784 40.389 -0.605 RESID 21 (D): H 8.823 8.823 7.890 0.933 RESID 22 (G): N 109.625 109.625 109.321 0.304 RESID 22 (G): C 173.782 173.782 173.274 0.508 RESID 22 (G): CA 45.916 45.916 45.224 0.692 RESID 22 (G): H 8.448 8.448 8.501 -0.053 RESID 23 (V): N 124.643 124.643 119.522 5.121 RESID 23 (V): HA 3.850 3.850 4.366 -0.516 RESID 23 (V): CA 61.747 61.747 59.736 2.011 RESID 23 (V): CB 33.045 33.045 34.429 -1.384 RESID 23 (V): H 7.755 7.755 7.482 0.273 RESID 24 (T): N 124.128 124.128 124.006 0.122 RESID 24 (T): HA 4.751 4.751 4.432 0.319 RESID 24 (T): C 174.674 174.674 173.560 1.114 RESID 24 (T): CA 62.517 62.517 63.187 -0.670 RESID 24 (T): CB 69.332 69.332 68.754 0.578 RESID 24 (T): H 8.204 8.204 8.277 -0.073 RESID 25 (Y): N 130.525 130.525 127.572 2.953 RESID 25 (Y): HA 4.580 4.580 4.887 -0.307 RESID 25 (Y): C 176.958 176.958 176.512 0.446 RESID 25 (Y): CA 58.112 58.112 56.496 1.616 RESID 25 (Y): CB 40.957 40.957 40.456 0.501 RESID 25 (Y): H 9.528 9.528 8.902 0.626 RESID 26 (S): N 118.275 118.275 119.557 -1.282 RESID 26 (S): HA 3.688 3.688 3.712 -0.024 RESID 26 (S): C 172.371 172.371 172.903 -0.532 RESID 26 (S): CA 61.334 61.334 61.644 -0.310 RESID 26 (S): CB 63.624 63.624 63.749 -0.125 RESID 26 (S): H 9.300 9.300 9.522 -0.222 RESID 27 (N): N 109.467 109.467 112.252 -2.785 RESID 27 (N): HA 5.456 5.456 5.502 -0.046 RESID 27 (N): CA 51.882 51.882 51.758 0.124 RESID 27 (N): CB 36.669 36.669 37.898 -1.229 RESID 27 (N): H 7.341 7.341 7.256 0.085 RESID 28 (P): HA 4.225 4.225 4.129 0.096 RESID 28 (P): C 177.600 177.600 178.152 -0.552 RESID 28 (P): CA 65.794 65.794 65.948 -0.155 RESID 28 (P): CB 32.317 32.317 31.607 0.710 RESID 29 (C): N 120.684 120.684 116.595 4.089 RESID 29 (C): HA 4.371 4.371 4.222 0.149 RESID 29 (C): C 177.390 177.390 177.311 0.079 RESID 29 (C): CA 60.240 60.240 61.419 -1.179 RESID 29 (C): CB 36.524 36.524 26.049 10.475 RESID 29 (C): H 8.275 8.275 8.439 -0.164 RESID 30 (N): N 122.591 122.591 119.719 2.872 RESID 30 (N): HA 4.515 4.515 4.400 0.115 RESID 30 (N): C 178.484 178.484 177.256 1.228 RESID 30 (N): CA 57.010 57.010 56.531 0.479 RESID 30 (N): CB 39.559 39.559 38.694 0.865 RESID 30 (N): H 8.653 8.653 9.122 -0.469 RESID 31 (F): N 121.793 121.793 120.641 1.152 RESID 31 (F): HA 3.222 3.222 3.123 0.099 RESID 31 (F): C 175.893 175.893 176.777 -0.884 RESID 31 (F): CA 61.887 61.887 60.958 0.929 RESID 31 (F): CB 38.828 38.828 38.977 -0.149 RESID 31 (F): H 7.848 7.848 7.810 0.038 RESID 32 (S): N 116.875 116.875 116.043 0.832 RESID 32 (S): HA 3.785 3.785 3.875 -0.090 RESID 32 (S): C 175.874 175.874 176.418 -0.544 RESID 32 (S): CA 61.991 61.991 61.568 0.423 RESID 32 (S): CB 62.697 62.697 63.007 -0.310 RESID 32 (S): H 8.661 8.661 8.829 -0.168 RESID 33 (A): N 122.924 122.924 124.863 -1.939 RESID 33 (A): HA 3.877 3.877 4.359 -0.482 RESID 33 (A): C 178.824 178.824 179.369 -0.545 RESID 33 (A): CA 55.115 55.115 54.568 0.547 RESID 33 (A): CB 18.889 18.889 18.333 0.556 RESID 33 (A): H 7.977 7.977 8.395 -0.418 RESID 34 (Q): N 119.261 119.261 118.558 0.703 RESID 34 (Q): HA 3.595 3.595 3.953 -0.358 RESID 34 (Q): C 178.745 178.745 178.409 0.336 RESID 34 (Q): CA 58.880 58.880 58.562 0.319 RESID 34 (Q): CB 27.349 27.349 28.688 -1.339 RESID 34 (Q): H 7.177 7.177 7.856 -0.679 RESID 35 (Q): N 122.346 122.346 117.672 4.674 RESID 35 (Q): HA 4.008 4.008 4.047 -0.039 RESID 35 (Q): C 176.948 176.948 177.633 -0.685 RESID 35 (Q): CA 57.174 57.174 57.659 -0.485 RESID 35 (Q): CB 29.865 29.865 28.273 1.592 RESID 35 (Q): H 7.716 7.716 7.818 -0.102 RESID 36 (E): N 114.288 114.288 116.840 -2.552 RESID 36 (E): HA 3.891 3.891 4.051 -0.160 RESID 36 (E): C 179.191 179.191 178.045 1.146 RESID 36 (E): CA 58.444 58.444 58.073 0.371 RESID 36 (E): CB 30.860 30.860 29.262 1.598 RESID 36 (E): H 8.239 8.239 8.122 0.117 RESID 37 (Q): N 112.767 112.767 117.553 -4.786 RESID 37 (Q): HA 4.382 4.382 4.328 0.054 RESID 37 (Q): C 177.125 177.125 177.013 0.112 RESID 37 (Q): CA 56.848 56.848 58.023 -1.175 RESID 37 (Q): CB 30.442 30.442 29.944 0.498 RESID 37 (Q): H 7.644 7.644 7.846 -0.202 RESID 38 (C): N 115.172 115.172 114.151 1.021 RESID 38 (C): HA 5.033 5.033 4.915 0.118 RESID 38 (C): C 174.561 174.561 174.099 0.462 RESID 38 (C): CA 54.813 54.813 58.729 -3.916 RESID 38 (C): CB 41.981 41.981 30.456 11.524 RESID 38 (C): H 7.704 7.704 7.821 -0.117 RESID 39 (D): N 118.112 118.112 121.525 -3.413 RESID 39 (D): HA 5.035 5.035 5.107 -0.072 RESID 39 (D): CA 51.652 51.652 51.325 0.327 RESID 39 (D): CB 41.995 41.995 42.170 -0.176 RESID 39 (D): H 7.824 7.824 7.725 0.099 RESID 40 (P): HA 4.682 4.682 4.401 0.281 RESID 40 (P): C 177.751 177.751 176.838 0.913 RESID 40 (P): CA 63.531 63.531 63.712 -0.181 RESID 40 (P): CB 32.479 32.479 32.180 0.299 RESID 41 (N): N 114.538 114.538 115.750 -1.212 RESID 41 (N): HA 4.710 4.710 4.701 0.009 RESID 41 (N): C 175.877 175.877 175.892 -0.015 RESID 41 (N): CA 53.533 53.533 54.014 -0.481 RESID 41 (N): CB 39.317 39.317 39.532 -0.215 RESID 41 (N): H 8.183 8.183 8.041 0.142 RESID 42 (I): N 117.609 117.609 117.888 -0.279 RESID 42 (I): HA 4.188 4.188 4.349 -0.161 RESID 42 (I): C 174.947 174.947 174.967 -0.020 RESID 42 (I): CA 62.863 62.863 60.297 2.566 RESID 42 (I): CB 39.653 39.653 39.026 0.627 RESID 42 (I): H 7.260 7.260 7.852 -0.592 RESID 43 (T): N 114.448 114.448 112.811 1.637 RESID 43 (T): HA 4.814 4.814 4.875 -0.061 RESID 43 (T): C 173.737 173.737 173.902 -0.165 RESID 43 (T): CA 60.118 60.118 59.688 0.430 RESID 43 (T): CB 72.559 72.559 71.231 1.328 RESID 43 (T): H 8.828 8.828 8.145 0.683 RESID 44 (I): N 121.256 121.256 121.162 0.094 RESID 44 (I): HA 3.475 3.475 3.794 -0.319 RESID 44 (I): C 176.400 176.400 176.293 0.107 RESID 44 (I): CA 62.849 62.849 62.150 0.699 RESID 44 (I): CB 37.712 37.712 37.382 0.330 RESID 44 (I): H 8.487 8.487 8.310 0.177 RESID 45 (A): N 140.640 140.640 132.058 8.582 RESID 45 (A): HA 4.210 4.210 4.294 -0.084 RESID 45 (A): C 178.725 178.725 177.320 1.405 RESID 45 (A): CA 54.537 54.537 53.483 1.054 RESID 45 (A): CB 19.216 19.216 20.194 -0.978 RESID 45 (A): H 9.195 9.195 8.900 0.295 RESID 46 (H): N 106.909 106.909 110.711 -3.802 RESID 46 (H): HA 4.608 4.608 4.750 -0.142 RESID 46 (H): C 173.062 173.062 173.091 -0.029 RESID 46 (H): CA 54.573 54.573 54.911 -0.338 RESID 46 (H): CB 29.351 29.351 30.467 -1.116 RESID 46 (H): H 7.240 7.240 7.384 -0.144 RESID 47 (M): N 119.326 119.326 119.858 -0.532 RESID 47 (M): HA 4.655 4.655 4.244 0.411 RESID 47 (M): C 179.036 179.036 177.340 1.696 RESID 47 (M): CA 54.965 54.965 55.826 -0.861 RESID 47 (M): CB 31.458 31.458 33.568 -2.110 RESID 47 (M): H 9.092 9.092 8.441 0.651 RESID 48 (G): N 114.963 114.963 108.651 6.312 RESID 48 (G): C 170.539 170.539 173.229 -2.690 RESID 48 (G): CA 44.288 44.288 44.300 -0.012 RESID 48 (G): H 8.162 8.162 8.741 -0.579 RESID 49 (E): N 113.303 113.303 120.048 -6.745 RESID 49 (E): HA 3.971 3.971 4.165 -0.194 RESID 49 (E): C 178.243 178.243 175.819 2.424 RESID 49 (E): CA 56.770 56.770 56.166 0.605 RESID 49 (E): CB 30.475 30.475 29.853 0.622 RESID 49 (E): H 8.225 8.225 8.497 -0.272 N HA C CA CB H RESID 3 (D): -0.717 -0.373 ----- ----- ----- 0.448 RESID 4 (C): 3.536 -0.220 0.517 0.065 8.852 -0.075 RESID 5 (V): 4.533 0.335 0.207 0.199 1.668 0.478 RESID 6 (G): -0.917 ----- 1.059 0.623 ----- 0.234 RESID 7 (R): -0.005 -0.410 0.273 0.207 -0.399 0.457 RESID 8 (K): 0.120 -0.075 -1.034 1.260 1.726 -0.013 RESID 9 (A): 0.374 0.102 -0.074 0.070 -1.901 -0.056 RESID 10 (C): -1.630 0.354 2.337 -5.546 10.956 -0.500 RESID 11 (T): -2.474 -0.107 0.562 -0.325 1.194 -0.137 RESID 12 (R): -0.714 -0.162 0.021 -0.968 -2.135 -0.149 RESID 13 (E): 3.619 -0.255 1.516 1.399 -1.446 0.092 RESID 14 (W): 1.098 0.147 0.742 0.325 -0.280 0.145 RESID 15 (Y): 5.076 -0.241 ----- ----- -1.361 1.054 RESID 16 (P): ----- -0.594 1.233 0.442 0.674 ----- RESID 17 (V): -1.620 -0.661 -1.224 1.037 0.935 -0.331 RESID 18 (C): 4.093 -0.201 0.670 -2.028 8.558 -0.049 RESID 19 (G): 2.980 ----- 1.621 0.522 ----- 0.350 RESID 20 (S): 1.512 -0.143 -0.885 0.581 -0.968 1.161 RESID 21 (D): 3.851 -0.129 0.412 -0.285 -0.605 0.933 RESID 22 (G): 0.304 ----- 0.508 0.692 ----- -0.053 RESID 23 (V): 5.121 -0.516 ----- 2.011 -1.384 0.273 RESID 24 (T): 0.122 0.319 1.114 -0.670 0.578 -0.073 RESID 25 (Y): 2.953 -0.307 0.446 1.616 0.501 0.626 RESID 26 (S): -1.282 -0.024 -0.532 -0.310 -0.125 -0.222 RESID 27 (N): -2.785 -0.046 ----- 0.124 -1.229 0.085 RESID 28 (P): ----- 0.096 -0.552 -0.155 0.710 ----- RESID 29 (C): 4.089 0.149 0.079 -1.179 10.475 -0.164 RESID 30 (N): 2.872 0.115 1.228 0.479 0.865 -0.469 RESID 31 (F): 1.152 0.099 -0.884 0.929 -0.149 0.038 RESID 32 (S): 0.832 -0.090 -0.544 0.423 -0.310 -0.168 RESID 33 (A): -1.939 -0.482 -0.545 0.547 0.556 -0.418 RESID 34 (Q): 0.703 -0.358 0.336 0.319 -1.339 -0.679 RESID 35 (Q): 4.674 -0.039 -0.685 -0.485 1.592 -0.102 RESID 36 (E): -2.552 -0.160 1.146 0.371 1.598 0.117 RESID 37 (Q): -4.786 0.054 0.112 -1.175 0.498 -0.202 RESID 38 (C): 1.021 0.118 0.462 -3.916 11.524 -0.117 RESID 39 (D): -3.413 -0.072 ----- 0.327 -0.176 0.099 RESID 40 (P): ----- 0.281 0.913 -0.181 0.299 ----- RESID 41 (N): -1.212 0.009 -0.015 -0.481 -0.215 0.142 RESID 42 (I): -0.279 -0.161 -0.020 2.566 0.627 -0.592 RESID 43 (T): 1.637 -0.061 -0.165 0.430 1.328 0.683 RESID 44 (I): 0.094 -0.319 0.107 0.699 0.330 0.177 RESID 45 (A): 8.582 -0.084 1.405 1.054 -0.978 0.295 RESID 46 (H): -3.802 -0.142 -0.029 -0.338 -1.116 -0.144 RESID 47 (M): -0.532 0.411 1.696 -0.861 -2.110 0.651 RESID 48 (G): 6.312 ----- -2.690 -0.012 ----- -0.579 RESID 49 (E): -6.745 -0.194 2.424 0.605 0.622 -0.272 DATA CS_STAT_INFO N RMS: 3.155 ppm Count: 45 Average Difference: -0.774 +/- 3.093 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 51 Average Difference: 0.053 +/- 0.312 ppm DATA CS_STAT_INFO C RMS: 1.028 ppm Count: 42 Average Difference: -0.316 +/- 0.990 ppm DATA CS_STAT_INFO CA RMS: 1.345 ppm Count: 46 Average Difference: 0.018 +/- 1.360 ppm DATA CS_STAT_INFO CB RMS: 3.610 ppm Count: 43 Average Difference: -1.156 +/- 3.460 ppm DATA CS_STAT_INFO HN RMS: 0.421 ppm Count: 45 Average Difference: -0.071 +/- 0.420 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.587 120.587 120.093 0.494 RESID 2 (E): HA 4.778 4.778 4.619 0.159 RESID 2 (E): CA 56.919 56.919 56.898 0.021 RESID 2 (E): CB 30.334 30.334 31.524 -1.190 RESID 2 (E): H 8.777 8.777 8.498 0.279 RESID 3 (D): N 121.555 121.555 119.633 1.922 RESID 3 (D): HA 4.543 4.543 4.845 -0.302 RESID 3 (D): H 8.491 8.491 8.203 0.288 RESID 4 (C): N 122.792 122.792 119.432 3.360 RESID 4 (C): HA 4.587 4.587 4.739 -0.152 RESID 4 (C): C 173.506 173.506 173.389 0.117 RESID 4 (C): CA 57.905 57.905 57.909 -0.004 RESID 4 (C): CB 38.220 38.220 29.576 8.644 RESID 4 (C): H 8.347 8.347 8.421 -0.074 RESID 5 (V): N 130.233 130.233 124.653 5.580 RESID 5 (V): HA 4.591 4.591 4.329 0.262 RESID 5 (V): C 175.872 175.872 175.652 0.220 RESID 5 (V): CA 61.756 61.756 61.773 -0.016 RESID 5 (V): CB 34.641 34.641 33.471 1.170 RESID 5 (V): H 8.597 8.597 8.209 0.388 RESID 6 (G): N 115.595 115.595 116.093 -0.498 RESID 6 (G): C 173.454 173.454 173.053 0.401 RESID 6 (G): CA 45.527 45.527 44.853 0.673 RESID 6 (G): H 8.836 8.836 8.517 0.319 RESID 7 (R): N 124.372 124.372 123.553 0.819 RESID 7 (R): HA 4.637 4.637 4.601 0.036 RESID 7 (R): C 175.190 175.190 174.519 0.671 RESID 7 (R): CA 55.528 55.528 55.455 0.073 RESID 7 (R): CB 32.434 32.434 32.224 0.210 RESID 7 (R): H 8.760 8.760 8.400 0.360 RESID 8 (K): N 126.364 126.364 124.493 1.871 RESID 8 (K): HA 4.435 4.435 4.395 0.040 RESID 8 (K): C 174.455 174.455 175.662 -1.207 RESID 8 (K): CA 55.630 55.630 54.463 1.167 RESID 8 (K): CB 36.088 36.088 33.500 2.588 RESID 8 (K): H 8.497 8.497 8.724 -0.227 RESID 9 (A): N 126.059 126.059 127.113 -1.054 RESID 9 (A): HA 4.462 4.462 4.285 0.177 RESID 9 (A): C 176.690 176.690 176.550 0.140 RESID 9 (A): CA 52.255 52.255 52.309 -0.054 RESID 9 (A): CB 17.072 17.072 18.784 -1.712 RESID 9 (A): H 8.339 8.339 8.398 -0.059 RESID 10 (C): N 123.013 123.013 123.986 -0.973 RESID 10 (C): HA 5.070 5.070 4.800 0.270 RESID 10 (C): C 175.913 175.913 173.377 2.536 RESID 10 (C): CA 52.909 52.909 58.445 -5.536 RESID 10 (C): CB 41.080 41.080 30.049 11.031 RESID 10 (C): H 8.103 8.103 8.592 -0.489 RESID 11 (T): N 113.789 113.789 119.434 -5.645 RESID 11 (T): HA 4.510 4.510 4.627 -0.117 RESID 11 (T): C 174.887 174.887 174.376 0.511 RESID 11 (T): CA 61.918 61.918 62.246 -0.328 RESID 11 (T): CB 69.543 69.543 69.022 0.521 RESID 11 (T): H 8.272 8.272 8.366 -0.094 RESID 12 (R): N 120.274 120.274 120.413 -0.139 RESID 12 (R): HA 4.451 4.451 4.434 0.017 RESID 12 (R): C 176.188 176.188 176.080 0.108 RESID 12 (R): CA 55.853 55.853 56.945 -1.092 RESID 12 (R): CB 29.473 29.473 31.382 -1.909 RESID 12 (R): H 8.585 8.585 8.683 -0.098 RESID 13 (E): N 122.312 122.312 117.769 4.543 RESID 13 (E): HA 4.206 4.206 4.481 -0.276 RESID 13 (E): C 175.542 175.542 174.332 1.210 RESID 13 (E): CA 57.303 57.303 55.565 1.738 RESID 13 (E): CB 30.201 30.201 32.553 -2.353 RESID 13 (E): H 8.069 8.069 7.883 0.186 RESID 14 (W): N 126.929 126.929 127.259 -0.330 RESID 14 (W): HA 5.125 5.125 5.138 -0.013 RESID 14 (W): C 174.853 174.853 174.608 0.245 RESID 14 (W): CA 56.388 56.388 55.834 0.554 RESID 14 (W): CB 29.804 29.804 29.570 0.234 RESID 14 (W): H 8.823 8.823 8.963 -0.140 RESID 15 (Y): N 129.982 129.982 125.988 3.994 RESID 15 (Y): HA 4.522 4.522 4.864 -0.342 RESID 15 (Y): CB 38.301 38.301 39.674 -1.373 RESID 15 (Y): H 8.949 8.949 8.031 0.918 RESID 16 (P): HA 4.094 4.094 4.751 -0.657 RESID 16 (P): C 177.191 177.191 175.792 1.399 RESID 16 (P): CA 62.523 62.523 61.910 0.613 RESID 16 (P): CB 32.836 32.836 32.772 0.064 RESID 17 (V): N 114.809 114.809 114.059 0.750 RESID 17 (V): HA 4.184 4.184 4.618 -0.434 RESID 17 (V): C 172.678 172.678 173.630 -0.952 RESID 17 (V): CA 60.249 60.249 58.873 1.376 RESID 17 (V): CB 36.086 36.086 35.245 0.841 RESID 17 (V): H 8.355 8.355 8.351 0.004 RESID 18 (C): N 123.493 123.493 120.139 3.354 RESID 18 (C): HA 5.217 5.217 5.184 0.033 RESID 18 (C): C 175.720 175.720 174.955 0.765 RESID 18 (C): CA 53.874 53.874 56.783 -2.909 RESID 18 (C): CB 38.042 38.042 28.468 9.574 RESID 18 (C): H 8.245 8.245 8.171 0.074 RESID 19 (G): N 116.182 116.182 114.484 1.698 RESID 19 (G): C 176.356 176.356 175.310 1.046 RESID 19 (G): CA 45.350 45.350 44.768 0.582 RESID 19 (G): H 9.676 9.676 9.260 0.416 RESID 20 (S): N 119.167 119.167 120.033 -0.866 RESID 20 (S): HA 4.147 4.147 4.230 -0.083 RESID 20 (S): C 173.922 173.922 175.066 -1.144 RESID 20 (S): CA 61.110 61.110 61.489 -0.379 RESID 20 (S): CB 62.104 62.104 63.100 -0.996 RESID 20 (S): H 9.783 9.783 8.827 0.956 RESID 21 (D): N 120.973 120.973 119.224 1.749 RESID 21 (D): HA 4.512 4.512 4.649 -0.137 RESID 21 (D): C 177.137 177.137 176.796 0.341 RESID 21 (D): CA 53.514 53.514 53.947 -0.433 RESID 21 (D): CB 39.784 39.784 40.976 -1.192 RESID 21 (D): H 8.823 8.823 7.880 0.943 RESID 22 (G): N 109.625 109.625 108.232 1.393 RESID 22 (G): C 173.782 173.782 173.644 0.138 RESID 22 (G): CA 45.916 45.916 45.294 0.622 RESID 22 (G): H 8.448 8.448 8.416 0.032 RESID 23 (V): N 124.643 124.643 120.812 3.831 RESID 23 (V): HA 3.850 3.850 4.330 -0.480 RESID 23 (V): CA 61.747 61.747 59.986 1.760 RESID 23 (V): CB 33.045 33.045 33.627 -0.582 RESID 23 (V): H 7.755 7.755 7.504 0.251 RESID 24 (T): N 124.128 124.128 125.648 -1.520 RESID 24 (T): HA 4.751 4.751 4.225 0.526 RESID 24 (T): C 174.674 174.674 173.266 1.408 RESID 24 (T): CA 62.517 62.517 62.845 -0.328 RESID 24 (T): CB 69.332 69.332 68.779 0.553 RESID 24 (T): H 8.204 8.204 8.393 -0.189 RESID 25 (Y): N 130.525 130.525 128.313 2.212 RESID 25 (Y): HA 4.580 4.580 4.522 0.058 RESID 25 (Y): C 176.958 176.958 176.029 0.929 RESID 25 (Y): CA 58.112 58.112 57.111 1.001 RESID 25 (Y): CB 40.957 40.957 39.670 1.286 RESID 25 (Y): H 9.528 9.528 8.698 0.830 RESID 26 (S): N 118.275 118.275 117.909 0.366 RESID 26 (S): HA 3.688 3.688 3.465 0.223 RESID 26 (S): C 172.371 172.371 172.380 -0.009 RESID 26 (S): CA 61.334 61.334 59.657 1.677 RESID 26 (S): CB 63.624 63.624 63.365 0.259 RESID 26 (S): H 9.300 9.300 8.921 0.379 RESID 27 (N): N 109.467 109.467 110.394 -0.927 RESID 27 (N): HA 5.456 5.456 5.516 -0.060 RESID 27 (N): CA 51.882 51.882 51.797 0.085 RESID 27 (N): CB 36.669 36.669 38.095 -1.426 RESID 27 (N): H 7.341 7.341 7.415 -0.074 RESID 28 (P): HA 4.225 4.225 4.154 0.071 RESID 28 (P): C 177.600 177.600 178.037 -0.437 RESID 28 (P): CA 65.794 65.794 66.253 -0.459 RESID 28 (P): CB 32.317 32.317 31.648 0.670 RESID 29 (C): N 120.684 120.684 112.522 8.162 RESID 29 (C): HA 4.371 4.371 4.200 0.171 RESID 29 (C): C 177.390 177.390 176.859 0.531 RESID 29 (C): CA 60.240 60.240 60.874 -0.634 RESID 29 (C): CB 36.524 36.524 26.128 10.396 RESID 29 (C): H 8.275 8.275 8.457 -0.182 RESID 30 (N): N 122.591 122.591 121.054 1.537 RESID 30 (N): HA 4.515 4.515 4.420 0.095 RESID 30 (N): C 178.484 178.484 176.974 1.510 RESID 30 (N): CA 57.010 57.010 56.251 0.759 RESID 30 (N): CB 39.559 39.559 38.874 0.685 RESID 30 (N): H 8.653 8.653 8.365 0.288 RESID 31 (F): N 121.793 121.793 120.705 1.088 RESID 31 (F): HA 3.222 3.222 3.079 0.143 RESID 31 (F): C 175.893 175.893 176.858 -0.965 RESID 31 (F): CA 61.887 61.887 60.993 0.894 RESID 31 (F): CB 38.828 38.828 39.108 -0.280 RESID 31 (F): H 7.848 7.848 7.851 -0.003 RESID 32 (S): N 116.875 116.875 115.408 1.467 RESID 32 (S): HA 3.785 3.785 3.986 -0.201 RESID 32 (S): C 175.874 175.874 176.712 -0.838 RESID 32 (S): CA 61.991 61.991 62.260 -0.269 RESID 32 (S): CB 62.697 62.697 62.712 -0.016 RESID 32 (S): H 8.661 8.661 8.785 -0.124 RESID 33 (A): N 122.924 122.924 123.621 -0.697 RESID 33 (A): HA 3.877 3.877 4.218 -0.341 RESID 33 (A): C 178.824 178.824 179.396 -0.572 RESID 33 (A): CA 55.115 55.115 54.930 0.185 RESID 33 (A): CB 18.889 18.889 18.041 0.848 RESID 33 (A): H 7.977 7.977 7.845 0.132 RESID 34 (Q): N 119.261 119.261 118.725 0.536 RESID 34 (Q): HA 3.595 3.595 4.016 -0.421 RESID 34 (Q): C 178.745 178.745 178.526 0.219 RESID 34 (Q): CA 58.880 58.880 58.298 0.582 RESID 34 (Q): CB 27.349 27.349 28.378 -1.029 RESID 34 (Q): H 7.177 7.177 7.882 -0.705 RESID 35 (Q): N 122.346 122.346 117.178 5.168 RESID 35 (Q): HA 4.008 4.008 4.063 -0.055 RESID 35 (Q): C 176.948 176.948 177.379 -0.431 RESID 35 (Q): CA 57.174 57.174 57.605 -0.431 RESID 35 (Q): CB 29.865 29.865 28.503 1.362 RESID 35 (Q): H 7.716 7.716 7.719 -0.003 RESID 36 (E): N 114.288 114.288 116.972 -2.684 RESID 36 (E): HA 3.891 3.891 4.036 -0.145 RESID 36 (E): C 179.191 179.191 178.104 1.087 RESID 36 (E): CA 58.444 58.444 58.258 0.186 RESID 36 (E): CB 30.860 30.860 29.317 1.543 RESID 36 (E): H 8.239 8.239 8.037 0.202 RESID 37 (Q): N 112.767 112.767 117.204 -4.437 RESID 37 (Q): HA 4.382 4.382 4.400 -0.018 RESID 37 (Q): C 177.125 177.125 176.210 0.915 RESID 37 (Q): CA 56.848 56.848 57.940 -1.091 RESID 37 (Q): CB 30.442 30.442 30.376 0.066 RESID 37 (Q): H 7.644 7.644 7.740 -0.096 RESID 38 (C): N 115.172 115.172 114.862 0.310 RESID 38 (C): HA 5.033 5.033 4.698 0.335 RESID 38 (C): C 174.561 174.561 174.767 -0.206 RESID 38 (C): CA 54.813 54.813 57.915 -3.102 RESID 38 (C): CB 41.981 41.981 29.368 12.613 RESID 38 (C): H 7.704 7.704 7.834 -0.130 RESID 39 (D): N 118.112 118.112 121.561 -3.449 RESID 39 (D): HA 5.035 5.035 5.054 -0.019 RESID 39 (D): CA 51.652 51.652 51.076 0.576 RESID 39 (D): CB 41.995 41.995 42.172 -0.177 RESID 39 (D): H 7.824 7.824 7.748 0.076 RESID 40 (P): HA 4.682 4.682 4.371 0.311 RESID 40 (P): C 177.751 177.751 176.831 0.920 RESID 40 (P): CA 63.531 63.531 63.568 -0.037 RESID 40 (P): CB 32.479 32.479 32.235 0.244 RESID 41 (N): N 114.538 114.538 115.466 -0.928 RESID 41 (N): HA 4.710 4.710 4.624 0.086 RESID 41 (N): C 175.877 175.877 175.710 0.167 RESID 41 (N): CA 53.533 53.533 53.527 0.006 RESID 41 (N): CB 39.317 39.317 39.630 -0.313 RESID 41 (N): H 8.183 8.183 8.055 0.128 RESID 42 (I): N 117.609 117.609 116.831 0.778 RESID 42 (I): HA 4.188 4.188 4.218 -0.030 RESID 42 (I): C 174.947 174.947 175.157 -0.210 RESID 42 (I): CA 62.863 62.863 60.473 2.390 RESID 42 (I): CB 39.653 39.653 38.901 0.752 RESID 42 (I): H 7.260 7.260 7.452 -0.192 RESID 43 (T): N 114.448 114.448 116.542 -2.094 RESID 43 (T): HA 4.814 4.814 4.806 0.008 RESID 43 (T): C 173.737 173.737 174.115 -0.378 RESID 43 (T): CA 60.118 60.118 60.289 -0.171 RESID 43 (T): CB 72.559 72.559 71.291 1.268 RESID 43 (T): H 8.828 8.828 7.890 0.938 RESID 44 (I): N 121.256 121.256 122.007 -0.751 RESID 44 (I): HA 3.475 3.475 3.914 -0.439 RESID 44 (I): C 176.400 176.400 176.272 0.128 RESID 44 (I): CA 62.849 62.849 62.217 0.632 RESID 44 (I): CB 37.712 37.712 37.398 0.314 RESID 44 (I): H 8.487 8.487 8.468 0.019 RESID 45 (A): N 140.640 140.640 131.748 8.892 RESID 45 (A): HA 4.210 4.210 4.282 -0.072 RESID 45 (A): C 178.725 178.725 177.236 1.489 RESID 45 (A): CA 54.537 54.537 53.607 0.930 RESID 45 (A): CB 19.216 19.216 20.308 -1.092 RESID 45 (A): H 9.195 9.195 9.041 0.154 RESID 46 (H): N 106.909 106.909 109.477 -2.568 RESID 46 (H): HA 4.608 4.608 4.701 -0.093 RESID 46 (H): C 173.062 173.062 172.896 0.166 RESID 46 (H): CA 54.573 54.573 54.821 -0.248 RESID 46 (H): CB 29.351 29.351 30.123 -0.772 RESID 46 (H): H 7.240 7.240 7.331 -0.091 RESID 47 (M): N 119.326 119.326 121.703 -2.377 RESID 47 (M): HA 4.655 4.655 4.218 0.437 RESID 47 (M): C 179.036 179.036 176.597 2.439 RESID 47 (M): CA 54.965 54.965 55.822 -0.857 RESID 47 (M): CB 31.458 31.458 32.530 -1.072 RESID 47 (M): H 9.092 9.092 8.678 0.414 RESID 48 (G): N 114.963 114.963 113.072 1.891 RESID 48 (G): C 170.539 170.539 172.647 -2.108 RESID 48 (G): CA 44.288 44.288 44.237 0.051 RESID 48 (G): H 8.162 8.162 8.315 -0.153 RESID 49 (E): N 113.303 113.303 119.520 -6.217 RESID 49 (E): HA 3.971 3.971 4.104 -0.133 RESID 49 (E): C 178.243 178.243 177.001 1.242 RESID 49 (E): CA 56.770 56.770 55.876 0.894 RESID 49 (E): CB 30.475 30.475 30.468 0.007 RESID 49 (E): H 8.225 8.225 8.444 -0.219 N HA C CA CB H RESID 3 (D): 1.922 -0.302 ----- ----- ----- 0.288 RESID 4 (C): 3.360 -0.152 0.117 -0.004 8.644 -0.074 RESID 5 (V): 5.580 0.262 0.220 -0.016 1.170 0.388 RESID 6 (G): -0.498 ----- 0.401 0.673 ----- 0.319 RESID 7 (R): 0.819 0.036 0.671 0.073 0.210 0.360 RESID 8 (K): 1.871 0.040 -1.207 1.167 2.588 -0.227 RESID 9 (A): -1.054 0.177 0.140 -0.054 -1.712 -0.059 RESID 10 (C): -0.973 0.270 2.536 -5.536 11.031 -0.489 RESID 11 (T): -5.645 -0.117 0.511 -0.328 0.521 -0.094 RESID 12 (R): -0.139 0.017 0.108 -1.092 -1.909 -0.098 RESID 13 (E): 4.543 -0.276 1.210 1.738 -2.353 0.186 RESID 14 (W): -0.330 -0.013 0.245 0.554 0.234 -0.140 RESID 15 (Y): 3.994 -0.342 ----- ----- -1.373 0.918 RESID 16 (P): ----- -0.657 1.399 0.613 0.064 ----- RESID 17 (V): 0.750 -0.434 -0.952 1.376 0.841 0.004 RESID 18 (C): 3.354 0.033 0.765 -2.909 9.574 0.074 RESID 19 (G): 1.698 ----- 1.046 0.582 ----- 0.416 RESID 20 (S): -0.866 -0.083 -1.144 -0.379 -0.996 0.956 RESID 21 (D): 1.749 -0.137 0.341 -0.433 -1.192 0.943 RESID 22 (G): 1.393 ----- 0.138 0.622 ----- 0.032 RESID 23 (V): 3.831 -0.480 ----- 1.760 -0.582 0.251 RESID 24 (T): -1.520 0.526 1.408 -0.328 0.553 -0.189 RESID 25 (Y): 2.212 0.058 0.929 1.001 1.286 0.830 RESID 26 (S): 0.366 0.223 -0.009 1.677 0.259 0.379 RESID 27 (N): -0.927 -0.060 ----- 0.085 -1.426 -0.074 RESID 28 (P): ----- 0.071 -0.437 -0.459 0.670 ----- RESID 29 (C): 8.162 0.171 0.531 -0.634 10.396 -0.182 RESID 30 (N): 1.537 0.095 1.510 0.759 0.685 0.288 RESID 31 (F): 1.088 0.143 -0.965 0.894 -0.280 -0.003 RESID 32 (S): 1.467 -0.201 -0.838 -0.269 -0.016 -0.124 RESID 33 (A): -0.697 -0.341 -0.572 0.185 0.848 0.132 RESID 34 (Q): 0.536 -0.421 0.219 0.582 -1.029 -0.705 RESID 35 (Q): 5.168 -0.055 -0.431 -0.431 1.362 -0.003 RESID 36 (E): -2.684 -0.145 1.087 0.186 1.543 0.202 RESID 37 (Q): -4.437 -0.018 0.915 -1.091 0.066 -0.096 RESID 38 (C): 0.310 0.335 -0.206 -3.102 12.613 -0.130 RESID 39 (D): -3.449 -0.019 ----- 0.576 -0.177 0.076 RESID 40 (P): ----- 0.311 0.920 -0.037 0.244 ----- RESID 41 (N): -0.928 0.086 0.167 0.006 -0.313 0.128 RESID 42 (I): 0.778 -0.030 -0.210 2.390 0.752 -0.192 RESID 43 (T): -2.094 0.008 -0.378 -0.171 1.268 0.938 RESID 44 (I): -0.751 -0.439 0.128 0.632 0.314 0.019 RESID 45 (A): 8.892 -0.072 1.489 0.930 -1.092 0.154 RESID 46 (H): -2.568 -0.093 0.166 -0.248 -0.772 -0.091 RESID 47 (M): -2.377 0.437 2.439 -0.857 -1.072 0.414 RESID 48 (G): 1.891 ----- -2.108 0.051 ----- -0.153 RESID 49 (E): -6.217 -0.133 1.242 0.894 0.007 -0.219 DATA CS_STAT_INFO N RMS: 3.139 ppm Count: 45 Average Difference: -0.658 +/- 3.104 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 51 Average Difference: 0.025 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 0.994 ppm Count: 42 Average Difference: -0.322 +/- 0.951 ppm DATA CS_STAT_INFO CA RMS: 1.305 ppm Count: 46 Average Difference: -0.036 +/- 1.319 ppm DATA CS_STAT_INFO CB RMS: 3.732 ppm Count: 43 Average Difference: -1.169 +/- 3.587 ppm DATA CS_STAT_INFO HN RMS: 0.383 ppm Count: 45 Average Difference: -0.125 +/- 0.366 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.587 120.587 119.105 1.482 RESID 2 (E): HA 4.778 4.778 4.407 0.371 RESID 2 (E): CA 56.919 56.919 56.333 0.586 RESID 2 (E): CB 30.334 30.334 31.368 -1.034 RESID 2 (E): H 8.777 8.777 8.532 0.245 RESID 3 (D): N 121.555 121.555 118.894 2.661 RESID 3 (D): HA 4.543 4.543 4.908 -0.365 RESID 3 (D): H 8.491 8.491 8.144 0.347 RESID 4 (C): N 122.792 122.792 118.961 3.831 RESID 4 (C): HA 4.587 4.587 4.802 -0.215 RESID 4 (C): C 173.506 173.506 173.329 0.177 RESID 4 (C): CA 57.905 57.905 57.081 0.824 RESID 4 (C): CB 38.220 38.220 28.983 9.237 RESID 4 (C): H 8.347 8.347 8.425 -0.078 RESID 5 (V): N 130.233 130.233 120.602 9.631 RESID 5 (V): HA 4.591 4.591 4.455 0.136 RESID 5 (V): C 175.872 175.872 176.595 -0.723 RESID 5 (V): CA 61.756 61.756 61.157 0.598 RESID 5 (V): CB 34.641 34.641 32.890 1.751 RESID 5 (V): H 8.597 8.597 8.156 0.441 RESID 6 (G): N 115.595 115.595 115.854 -0.259 RESID 6 (G): C 173.454 173.454 172.882 0.572 RESID 6 (G): CA 45.527 45.527 45.098 0.429 RESID 6 (G): H 8.836 8.836 8.623 0.213 RESID 7 (R): N 124.372 124.372 123.876 0.496 RESID 7 (R): HA 4.637 4.637 5.120 -0.483 RESID 7 (R): C 175.190 175.190 174.688 0.502 RESID 7 (R): CA 55.528 55.528 54.903 0.625 RESID 7 (R): CB 32.434 32.434 33.179 -0.745 RESID 7 (R): H 8.760 8.760 8.147 0.613 RESID 8 (K): N 126.364 126.364 125.851 0.513 RESID 8 (K): HA 4.435 4.435 4.481 -0.046 RESID 8 (K): C 174.455 174.455 175.118 -0.663 RESID 8 (K): CA 55.630 55.630 55.007 0.623 RESID 8 (K): CB 36.088 36.088 33.969 2.119 RESID 8 (K): H 8.497 8.497 8.558 -0.061 RESID 9 (A): N 126.059 126.059 127.515 -1.456 RESID 9 (A): HA 4.462 4.462 4.373 0.089 RESID 9 (A): C 176.690 176.690 176.899 -0.209 RESID 9 (A): CA 52.255 52.255 52.074 0.181 RESID 9 (A): CB 17.072 17.072 19.090 -2.018 RESID 9 (A): H 8.339 8.339 8.450 -0.111 RESID 10 (C): N 123.013 123.013 121.398 1.615 RESID 10 (C): HA 5.070 5.070 4.914 0.156 RESID 10 (C): C 175.913 175.913 173.918 1.995 RESID 10 (C): CA 52.909 52.909 57.822 -4.913 RESID 10 (C): CB 41.080 41.080 30.738 10.342 RESID 10 (C): H 8.103 8.103 8.650 -0.547 RESID 11 (T): N 113.789 113.789 118.330 -4.541 RESID 11 (T): HA 4.510 4.510 4.557 -0.047 RESID 11 (T): C 174.887 174.887 174.411 0.476 RESID 11 (T): CA 61.918 61.918 62.708 -0.790 RESID 11 (T): CB 69.543 69.543 69.393 0.150 RESID 11 (T): H 8.272 8.272 8.396 -0.124 RESID 12 (R): N 120.274 120.274 121.803 -1.529 RESID 12 (R): HA 4.451 4.451 4.537 -0.086 RESID 12 (R): C 176.188 176.188 175.635 0.553 RESID 12 (R): CA 55.853 55.853 56.188 -0.335 RESID 12 (R): CB 29.473 29.473 31.493 -2.020 RESID 12 (R): H 8.585 8.585 8.813 -0.228 RESID 13 (E): N 122.312 122.312 118.570 3.742 RESID 13 (E): HA 4.206 4.206 4.334 -0.128 RESID 13 (E): C 175.542 175.542 174.181 1.361 RESID 13 (E): CA 57.303 57.303 55.625 1.678 RESID 13 (E): CB 30.201 30.201 31.599 -1.398 RESID 13 (E): H 8.069 8.069 7.678 0.391 RESID 14 (W): N 126.929 126.929 126.966 -0.037 RESID 14 (W): HA 5.125 5.125 5.055 0.070 RESID 14 (W): C 174.853 174.853 174.557 0.296 RESID 14 (W): CA 56.388 56.388 55.675 0.713 RESID 14 (W): CB 29.804 29.804 29.985 -0.181 RESID 14 (W): H 8.823 8.823 8.598 0.225 RESID 15 (Y): N 129.982 129.982 125.588 4.394 RESID 15 (Y): HA 4.522 4.522 4.766 -0.244 RESID 15 (Y): CB 38.301 38.301 39.423 -1.122 RESID 15 (Y): H 8.949 8.949 7.793 1.156 RESID 16 (P): HA 4.094 4.094 4.999 -0.905 RESID 16 (P): C 177.191 177.191 176.110 1.081 RESID 16 (P): CA 62.523 62.523 61.660 0.862 RESID 16 (P): CB 32.836 32.836 32.260 0.576 RESID 17 (V): N 114.809 114.809 116.997 -2.188 RESID 17 (V): HA 4.184 4.184 4.701 -0.517 RESID 17 (V): C 172.678 172.678 173.817 -1.139 RESID 17 (V): CA 60.249 60.249 59.512 0.737 RESID 17 (V): CB 36.086 36.086 35.319 0.767 RESID 17 (V): H 8.355 8.355 8.516 -0.161 RESID 18 (C): N 123.493 123.493 120.604 2.889 RESID 18 (C): HA 5.217 5.217 5.490 -0.273 RESID 18 (C): C 175.720 175.720 175.263 0.457 RESID 18 (C): CA 53.874 53.874 56.007 -2.133 RESID 18 (C): CB 38.042 38.042 29.064 8.977 RESID 18 (C): H 8.245 8.245 8.671 -0.426 RESID 19 (G): N 116.182 116.182 114.306 1.876 RESID 19 (G): C 176.356 176.356 174.912 1.444 RESID 19 (G): CA 45.350 45.350 45.029 0.321 RESID 19 (G): H 9.676 9.676 9.372 0.304 RESID 20 (S): N 119.167 119.167 118.578 0.589 RESID 20 (S): HA 4.147 4.147 4.278 -0.131 RESID 20 (S): C 173.922 173.922 175.188 -1.266 RESID 20 (S): CA 61.110 61.110 60.645 0.465 RESID 20 (S): CB 62.104 62.104 63.138 -1.034 RESID 20 (S): H 9.783 9.783 8.901 0.882 RESID 21 (D): N 120.973 120.973 119.084 1.889 RESID 21 (D): HA 4.512 4.512 4.640 -0.128 RESID 21 (D): C 177.137 177.137 176.587 0.550 RESID 21 (D): CA 53.514 53.514 53.906 -0.392 RESID 21 (D): CB 39.784 39.784 41.038 -1.254 RESID 21 (D): H 8.823 8.823 8.021 0.802 RESID 22 (G): N 109.625 109.625 107.958 1.667 RESID 22 (G): C 173.782 173.782 173.499 0.283 RESID 22 (G): CA 45.916 45.916 45.032 0.884 RESID 22 (G): H 8.448 8.448 8.432 0.016 RESID 23 (V): N 124.643 124.643 119.173 5.470 RESID 23 (V): HA 3.850 3.850 4.375 -0.525 RESID 23 (V): CA 61.747 61.747 59.592 2.155 RESID 23 (V): CB 33.045 33.045 33.706 -0.661 RESID 23 (V): H 7.755 7.755 7.529 0.226 RESID 24 (T): N 124.128 124.128 124.120 0.008 RESID 24 (T): HA 4.751 4.751 4.400 0.351 RESID 24 (T): C 174.674 174.674 173.756 0.918 RESID 24 (T): CA 62.517 62.517 63.201 -0.684 RESID 24 (T): CB 69.332 69.332 68.819 0.514 RESID 24 (T): H 8.204 8.204 8.422 -0.218 RESID 25 (Y): N 130.525 130.525 128.084 2.441 RESID 25 (Y): HA 4.580 4.580 4.964 -0.384 RESID 25 (Y): C 176.958 176.958 176.663 0.295 RESID 25 (Y): CA 58.112 58.112 56.745 1.367 RESID 25 (Y): CB 40.957 40.957 40.662 0.295 RESID 25 (Y): H 9.528 9.528 9.208 0.320 RESID 26 (S): N 118.275 118.275 118.789 -0.514 RESID 26 (S): HA 3.688 3.688 3.472 0.216 RESID 26 (S): C 172.371 172.371 173.363 -0.992 RESID 26 (S): CA 61.334 61.334 61.659 -0.325 RESID 26 (S): CB 63.624 63.624 63.844 -0.220 RESID 26 (S): H 9.300 9.300 9.560 -0.260 RESID 27 (N): N 109.467 109.467 112.260 -2.793 RESID 27 (N): HA 5.456 5.456 5.515 -0.059 RESID 27 (N): CA 51.882 51.882 52.239 -0.357 RESID 27 (N): CB 36.669 36.669 38.464 -1.795 RESID 27 (N): H 7.341 7.341 7.402 -0.061 RESID 28 (P): HA 4.225 4.225 4.114 0.111 RESID 28 (P): C 177.600 177.600 178.297 -0.697 RESID 28 (P): CA 65.794 65.794 65.881 -0.087 RESID 28 (P): CB 32.317 32.317 31.616 0.702 RESID 29 (C): N 120.684 120.684 112.193 8.491 RESID 29 (C): HA 4.371 4.371 4.184 0.187 RESID 29 (C): C 177.390 177.390 176.872 0.518 RESID 29 (C): CA 60.240 60.240 61.761 -1.522 RESID 29 (C): CB 36.524 36.524 26.029 10.495 RESID 29 (C): H 8.275 8.275 8.591 -0.316 RESID 30 (N): N 122.591 122.591 121.306 1.285 RESID 30 (N): HA 4.515 4.515 4.477 0.038 RESID 30 (N): C 178.484 178.484 176.978 1.506 RESID 30 (N): CA 57.010 57.010 56.440 0.570 RESID 30 (N): CB 39.559 39.559 38.896 0.663 RESID 30 (N): H 8.653 8.653 7.911 0.742 RESID 31 (F): N 121.793 121.793 120.791 1.002 RESID 31 (F): HA 3.222 3.222 3.158 0.064 RESID 31 (F): C 175.893 175.893 177.010 -1.117 RESID 31 (F): CA 61.887 61.887 60.710 1.177 RESID 31 (F): CB 38.828 38.828 38.993 -0.165 RESID 31 (F): H 7.848 7.848 7.680 0.168 RESID 32 (S): N 116.875 116.875 115.333 1.542 RESID 32 (S): HA 3.785 3.785 3.986 -0.201 RESID 32 (S): C 175.874 175.874 176.728 -0.854 RESID 32 (S): CA 61.991 61.991 62.140 -0.149 RESID 32 (S): CB 62.697 62.697 63.252 -0.555 RESID 32 (S): H 8.661 8.661 8.662 -0.001 RESID 33 (A): N 122.924 122.924 123.327 -0.403 RESID 33 (A): HA 3.877 3.877 4.203 -0.326 RESID 33 (A): C 178.824 178.824 179.051 -0.227 RESID 33 (A): CA 55.115 55.115 55.077 0.038 RESID 33 (A): CB 18.889 18.889 18.160 0.729 RESID 33 (A): H 7.977 7.977 8.428 -0.451 RESID 34 (Q): N 119.261 119.261 118.838 0.423 RESID 34 (Q): HA 3.595 3.595 4.007 -0.412 RESID 34 (Q): C 178.745 178.745 178.496 0.249 RESID 34 (Q): CA 58.880 58.880 58.672 0.208 RESID 34 (Q): CB 27.349 27.349 28.748 -1.399 RESID 34 (Q): H 7.177 7.177 7.873 -0.696 RESID 35 (Q): N 122.346 122.346 118.316 4.030 RESID 35 (Q): HA 4.008 4.008 4.042 -0.034 RESID 35 (Q): C 176.948 176.948 177.904 -0.956 RESID 35 (Q): CA 57.174 57.174 57.665 -0.491 RESID 35 (Q): CB 29.865 29.865 28.215 1.650 RESID 35 (Q): H 7.716 7.716 7.767 -0.051 RESID 36 (E): N 114.288 114.288 118.260 -3.972 RESID 36 (E): HA 3.891 3.891 4.022 -0.131 RESID 36 (E): C 179.191 179.191 178.324 0.867 RESID 36 (E): CA 58.444 58.444 58.528 -0.084 RESID 36 (E): CB 30.860 30.860 29.638 1.222 RESID 36 (E): H 8.239 8.239 8.011 0.228 RESID 37 (Q): N 112.767 112.767 115.634 -2.867 RESID 37 (Q): HA 4.382 4.382 4.326 0.056 RESID 37 (Q): C 177.125 177.125 177.001 0.124 RESID 37 (Q): CA 56.848 56.848 57.377 -0.529 RESID 37 (Q): CB 30.442 30.442 30.185 0.257 RESID 37 (Q): H 7.644 7.644 8.030 -0.386 RESID 38 (C): N 115.172 115.172 118.476 -3.304 RESID 38 (C): HA 5.033 5.033 5.077 -0.044 RESID 38 (C): C 174.561 174.561 174.893 -0.332 RESID 38 (C): CA 54.813 54.813 58.912 -4.099 RESID 38 (C): CB 41.981 41.981 29.898 12.083 RESID 38 (C): H 7.704 7.704 7.808 -0.104 RESID 39 (D): N 118.112 118.112 120.192 -2.080 RESID 39 (D): HA 5.035 5.035 5.120 -0.085 RESID 39 (D): CA 51.652 51.652 51.280 0.372 RESID 39 (D): CB 41.995 41.995 42.138 -0.143 RESID 39 (D): H 7.824 7.824 8.175 -0.351 RESID 40 (P): HA 4.682 4.682 4.439 0.243 RESID 40 (P): C 177.751 177.751 176.986 0.765 RESID 40 (P): CA 63.531 63.531 63.841 -0.310 RESID 40 (P): CB 32.479 32.479 32.146 0.333 RESID 41 (N): N 114.538 114.538 116.020 -1.482 RESID 41 (N): HA 4.710 4.710 4.720 -0.010 RESID 41 (N): C 175.877 175.877 175.475 0.402 RESID 41 (N): CA 53.533 53.533 53.572 -0.039 RESID 41 (N): CB 39.317 39.317 39.459 -0.142 RESID 41 (N): H 8.183 8.183 7.840 0.343 RESID 42 (I): N 117.609 117.609 116.546 1.063 RESID 42 (I): HA 4.188 4.188 4.381 -0.193 RESID 42 (I): C 174.947 174.947 174.560 0.387 RESID 42 (I): CA 62.863 62.863 60.395 2.468 RESID 42 (I): CB 39.653 39.653 39.405 0.248 RESID 42 (I): H 7.260 7.260 7.273 -0.013 RESID 43 (T): N 114.448 114.448 112.569 1.879 RESID 43 (T): HA 4.814 4.814 4.846 -0.032 RESID 43 (T): C 173.737 173.737 174.271 -0.534 RESID 43 (T): CA 60.118 60.118 59.403 0.715 RESID 43 (T): CB 72.559 72.559 71.251 1.308 RESID 43 (T): H 8.828 8.828 8.059 0.769 RESID 44 (I): N 121.256 121.256 121.329 -0.073 RESID 44 (I): HA 3.475 3.475 3.814 -0.339 RESID 44 (I): C 176.400 176.400 176.172 0.228 RESID 44 (I): CA 62.849 62.849 62.385 0.464 RESID 44 (I): CB 37.712 37.712 37.360 0.352 RESID 44 (I): H 8.487 8.487 8.390 0.097 RESID 45 (A): N 140.640 140.640 132.069 8.571 RESID 45 (A): HA 4.210 4.210 4.324 -0.114 RESID 45 (A): C 178.725 178.725 177.329 1.396 RESID 45 (A): CA 54.537 54.537 53.382 1.155 RESID 45 (A): CB 19.216 19.216 20.380 -1.164 RESID 45 (A): H 9.195 9.195 8.960 0.235 RESID 46 (H): N 106.909 106.909 110.760 -3.851 RESID 46 (H): HA 4.608 4.608 4.780 -0.172 RESID 46 (H): C 173.062 173.062 173.247 -0.185 RESID 46 (H): CA 54.573 54.573 54.895 -0.322 RESID 46 (H): CB 29.351 29.351 30.404 -1.053 RESID 46 (H): H 7.240 7.240 7.426 -0.186 RESID 47 (M): N 119.326 119.326 121.174 -1.848 RESID 47 (M): HA 4.655 4.655 4.170 0.485 RESID 47 (M): C 179.036 179.036 177.100 1.936 RESID 47 (M): CA 54.965 54.965 56.972 -2.007 RESID 47 (M): CB 31.458 31.458 33.206 -1.748 RESID 47 (M): H 9.092 9.092 8.707 0.385 RESID 48 (G): N 114.963 114.963 109.772 5.191 RESID 48 (G): C 170.539 170.539 173.001 -2.462 RESID 48 (G): CA 44.288 44.288 44.196 0.092 RESID 48 (G): H 8.162 8.162 8.605 -0.443 RESID 49 (E): N 113.303 113.303 120.054 -6.751 RESID 49 (E): HA 3.971 3.971 4.082 -0.111 RESID 49 (E): C 178.243 178.243 175.961 2.282 RESID 49 (E): CA 56.770 56.770 55.591 1.179 RESID 49 (E): CB 30.475 30.475 30.542 -0.067 RESID 49 (E): H 8.225 8.225 8.412 -0.187 N HA C CA CB H RESID 3 (D): 2.661 -0.365 ----- ----- ----- 0.347 RESID 4 (C): 3.831 -0.215 0.177 0.824 9.237 -0.078 RESID 5 (V): 9.631 0.136 -0.723 0.598 1.751 0.441 RESID 6 (G): -0.259 ----- 0.572 0.429 ----- 0.213 RESID 7 (R): 0.496 -0.483 0.502 0.625 -0.745 0.613 RESID 8 (K): 0.513 -0.046 -0.663 0.623 2.119 -0.061 RESID 9 (A): -1.456 0.089 -0.209 0.181 -2.018 -0.111 RESID 10 (C): 1.615 0.156 1.995 -4.913 10.342 -0.547 RESID 11 (T): -4.541 -0.047 0.476 -0.790 0.150 -0.124 RESID 12 (R): -1.529 -0.086 0.553 -0.335 -2.020 -0.228 RESID 13 (E): 3.742 -0.128 1.361 1.678 -1.398 0.391 RESID 14 (W): -0.037 0.070 0.296 0.713 -0.181 0.225 RESID 15 (Y): 4.394 -0.244 ----- ----- -1.122 1.156 RESID 16 (P): ----- -0.905 1.081 0.862 0.576 ----- RESID 17 (V): -2.188 -0.517 -1.139 0.737 0.767 -0.161 RESID 18 (C): 2.889 -0.273 0.457 -2.133 8.977 -0.426 RESID 19 (G): 1.876 ----- 1.444 0.321 ----- 0.304 RESID 20 (S): 0.589 -0.131 -1.266 0.465 -1.034 0.882 RESID 21 (D): 1.889 -0.128 0.550 -0.392 -1.254 0.802 RESID 22 (G): 1.667 ----- 0.283 0.884 ----- 0.016 RESID 23 (V): 5.470 -0.525 ----- 2.155 -0.661 0.226 RESID 24 (T): 0.008 0.351 0.918 -0.684 0.514 -0.218 RESID 25 (Y): 2.441 -0.384 0.295 1.367 0.295 0.320 RESID 26 (S): -0.514 0.216 -0.992 -0.325 -0.220 -0.260 RESID 27 (N): -2.793 -0.059 ----- -0.357 -1.795 -0.061 RESID 28 (P): ----- 0.111 -0.697 -0.087 0.702 ----- RESID 29 (C): 8.491 0.187 0.518 -1.522 10.495 -0.316 RESID 30 (N): 1.285 0.038 1.506 0.570 0.663 0.742 RESID 31 (F): 1.002 0.064 -1.117 1.177 -0.165 0.168 RESID 32 (S): 1.542 -0.201 -0.854 -0.149 -0.555 -0.001 RESID 33 (A): -0.403 -0.326 -0.227 0.038 0.729 -0.451 RESID 34 (Q): 0.423 -0.412 0.249 0.208 -1.399 -0.696 RESID 35 (Q): 4.030 -0.034 -0.956 -0.491 1.650 -0.051 RESID 36 (E): -3.972 -0.131 0.867 -0.084 1.222 0.228 RESID 37 (Q): -2.867 0.056 0.124 -0.529 0.257 -0.386 RESID 38 (C): -3.304 -0.044 -0.332 -4.099 12.083 -0.104 RESID 39 (D): -2.080 -0.085 ----- 0.372 -0.143 -0.351 RESID 40 (P): ----- 0.243 0.765 -0.310 0.333 ----- RESID 41 (N): -1.482 -0.010 0.402 -0.039 -0.142 0.343 RESID 42 (I): 1.063 -0.193 0.387 2.468 0.248 -0.013 RESID 43 (T): 1.879 -0.032 -0.534 0.715 1.308 0.769 RESID 44 (I): -0.073 -0.339 0.228 0.464 0.352 0.097 RESID 45 (A): 8.571 -0.114 1.396 1.155 -1.164 0.235 RESID 46 (H): -3.851 -0.172 -0.185 -0.322 -1.053 -0.186 RESID 47 (M): -1.848 0.485 1.936 -2.007 -1.748 0.385 RESID 48 (G): 5.191 ----- -2.462 0.092 ----- -0.443 RESID 49 (E): -6.751 -0.111 2.282 1.179 -0.067 -0.187 DATA CS_STAT_INFO N RMS: 3.495 ppm Count: 45 Average Difference: -0.861 +/- 3.425 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 51 Average Difference: 0.064 +/- 0.301 ppm DATA CS_STAT_INFO C RMS: 0.998 ppm Count: 42 Average Difference: -0.221 +/- 0.986 ppm DATA CS_STAT_INFO CA RMS: 1.321 ppm Count: 46 Average Difference: -0.042 +/- 1.335 ppm DATA CS_STAT_INFO CB RMS: 3.650 ppm Count: 43 Average Difference: -1.043 +/- 3.539 ppm DATA CS_STAT_INFO HN RMS: 0.411 ppm Count: 45 Average Difference: -0.082 +/- 0.407 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.587 120.587 119.658 0.929 RESID 2 (E): HA 4.778 4.778 3.879 0.899 RESID 2 (E): CA 56.919 56.919 58.661 -1.742 RESID 2 (E): CB 30.334 30.334 28.752 1.582 RESID 2 (E): H 8.777 8.777 8.510 0.267 RESID 3 (D): N 121.555 121.555 121.455 0.100 RESID 3 (D): HA 4.543 4.543 4.917 -0.374 RESID 3 (D): H 8.491 8.491 7.848 0.643 RESID 4 (C): N 122.792 122.792 120.594 2.198 RESID 4 (C): HA 4.587 4.587 4.797 -0.210 RESID 4 (C): C 173.506 173.506 172.786 0.720 RESID 4 (C): CA 57.905 57.905 57.189 0.716 RESID 4 (C): CB 38.220 38.220 30.830 7.390 RESID 4 (C): H 8.347 8.347 8.383 -0.036 RESID 5 (V): N 130.233 130.233 124.661 5.572 RESID 5 (V): HA 4.591 4.591 4.215 0.376 RESID 5 (V): C 175.872 175.872 176.021 -0.149 RESID 5 (V): CA 61.756 61.756 61.057 0.699 RESID 5 (V): CB 34.641 34.641 33.212 1.429 RESID 5 (V): H 8.597 8.597 8.187 0.410 RESID 6 (G): N 115.595 115.595 117.394 -1.799 RESID 6 (G): C 173.454 173.454 172.403 1.051 RESID 6 (G): CA 45.527 45.527 45.304 0.223 RESID 6 (G): H 8.836 8.836 8.712 0.124 RESID 7 (R): N 124.372 124.372 123.953 0.419 RESID 7 (R): HA 4.637 4.637 4.720 -0.083 RESID 7 (R): C 175.190 175.190 174.375 0.815 RESID 7 (R): CA 55.528 55.528 53.993 1.535 RESID 7 (R): CB 32.434 32.434 32.514 -0.081 RESID 7 (R): H 8.760 8.760 7.817 0.943 RESID 8 (K): N 126.364 126.364 122.904 3.460 RESID 8 (K): HA 4.435 4.435 4.505 -0.070 RESID 8 (K): C 174.455 174.455 175.622 -1.167 RESID 8 (K): CA 55.630 55.630 54.279 1.351 RESID 8 (K): CB 36.088 36.088 33.849 2.239 RESID 8 (K): H 8.497 8.497 8.709 -0.212 RESID 9 (A): N 126.059 126.059 125.736 0.323 RESID 9 (A): HA 4.462 4.462 4.308 0.154 RESID 9 (A): C 176.690 176.690 176.841 -0.151 RESID 9 (A): CA 52.255 52.255 52.400 -0.145 RESID 9 (A): CB 17.072 17.072 18.984 -1.912 RESID 9 (A): H 8.339 8.339 8.389 -0.050 RESID 10 (C): N 123.013 123.013 123.325 -0.312 RESID 10 (C): HA 5.070 5.070 4.838 0.232 RESID 10 (C): C 175.913 175.913 173.669 2.244 RESID 10 (C): CA 52.909 52.909 58.517 -5.608 RESID 10 (C): CB 41.080 41.080 29.927 11.153 RESID 10 (C): H 8.103 8.103 8.648 -0.545 RESID 11 (T): N 113.789 113.789 119.313 -5.524 RESID 11 (T): HA 4.510 4.510 4.648 -0.138 RESID 11 (T): C 174.887 174.887 174.239 0.648 RESID 11 (T): CA 61.918 61.918 62.734 -0.817 RESID 11 (T): CB 69.543 69.543 68.135 1.407 RESID 11 (T): H 8.272 8.272 8.429 -0.157 RESID 12 (R): N 120.274 120.274 120.277 -0.003 RESID 12 (R): HA 4.451 4.451 4.620 -0.169 RESID 12 (R): C 176.188 176.188 176.100 0.088 RESID 12 (R): CA 55.853 55.853 56.571 -0.718 RESID 12 (R): CB 29.473 29.473 31.816 -2.343 RESID 12 (R): H 8.585 8.585 8.621 -0.036 RESID 13 (E): N 122.312 122.312 119.635 2.677 RESID 13 (E): HA 4.206 4.206 4.388 -0.182 RESID 13 (E): C 175.542 175.542 173.662 1.880 RESID 13 (E): CA 57.303 57.303 55.693 1.611 RESID 13 (E): CB 30.201 30.201 31.984 -1.783 RESID 13 (E): H 8.069 8.069 7.998 0.071 RESID 14 (W): N 126.929 126.929 126.403 0.526 RESID 14 (W): HA 5.125 5.125 5.158 -0.033 RESID 14 (W): C 174.853 174.853 174.216 0.637 RESID 14 (W): CA 56.388 56.388 55.724 0.664 RESID 14 (W): CB 29.804 29.804 30.142 -0.338 RESID 14 (W): H 8.823 8.823 8.536 0.287 RESID 15 (Y): N 129.982 129.982 125.204 4.778 RESID 15 (Y): HA 4.522 4.522 4.778 -0.256 RESID 15 (Y): CB 38.301 38.301 39.602 -1.302 RESID 15 (Y): H 8.949 8.949 7.796 1.153 RESID 16 (P): HA 4.094 4.094 4.933 -0.839 RESID 16 (P): C 177.191 177.191 175.761 1.430 RESID 16 (P): CA 62.523 62.523 61.903 0.620 RESID 16 (P): CB 32.836 32.836 32.581 0.255 RESID 17 (V): N 114.809 114.809 115.976 -1.167 RESID 17 (V): HA 4.184 4.184 4.637 -0.453 RESID 17 (V): C 172.678 172.678 173.601 -0.923 RESID 17 (V): CA 60.249 60.249 59.008 1.240 RESID 17 (V): CB 36.086 36.086 34.618 1.468 RESID 17 (V): H 8.355 8.355 8.533 -0.178 RESID 18 (C): N 123.493 123.493 119.407 4.086 RESID 18 (C): HA 5.217 5.217 5.548 -0.331 RESID 18 (C): C 175.720 175.720 175.018 0.702 RESID 18 (C): CA 53.874 53.874 56.309 -2.435 RESID 18 (C): CB 38.042 38.042 29.735 8.307 RESID 18 (C): H 8.245 8.245 8.569 -0.324 RESID 19 (G): N 116.182 116.182 113.484 2.698 RESID 19 (G): C 176.356 176.356 174.886 1.470 RESID 19 (G): CA 45.350 45.350 44.665 0.685 RESID 19 (G): H 9.676 9.676 9.512 0.164 RESID 20 (S): N 119.167 119.167 117.761 1.406 RESID 20 (S): HA 4.147 4.147 4.274 -0.127 RESID 20 (S): C 173.922 173.922 175.246 -1.324 RESID 20 (S): CA 61.110 61.110 60.669 0.441 RESID 20 (S): CB 62.104 62.104 63.171 -1.067 RESID 20 (S): H 9.783 9.783 8.827 0.956 RESID 21 (D): N 120.973 120.973 118.935 2.038 RESID 21 (D): HA 4.512 4.512 4.625 -0.113 RESID 21 (D): C 177.137 177.137 176.445 0.692 RESID 21 (D): CA 53.514 53.514 54.065 -0.551 RESID 21 (D): CB 39.784 39.784 41.082 -1.298 RESID 21 (D): H 8.823 8.823 8.015 0.808 RESID 22 (G): N 109.625 109.625 107.653 1.972 RESID 22 (G): C 173.782 173.782 173.566 0.216 RESID 22 (G): CA 45.916 45.916 45.083 0.834 RESID 22 (G): H 8.448 8.448 8.410 0.038 RESID 23 (V): N 124.643 124.643 119.523 5.120 RESID 23 (V): HA 3.850 3.850 4.393 -0.543 RESID 23 (V): CA 61.747 61.747 59.780 1.967 RESID 23 (V): CB 33.045 33.045 33.919 -0.875 RESID 23 (V): H 7.755 7.755 7.637 0.118 RESID 24 (T): N 124.128 124.128 124.500 -0.372 RESID 24 (T): HA 4.751 4.751 4.550 0.201 RESID 24 (T): C 174.674 174.674 173.663 1.011 RESID 24 (T): CA 62.517 62.517 63.142 -0.626 RESID 24 (T): CB 69.332 69.332 68.767 0.565 RESID 24 (T): H 8.204 8.204 8.407 -0.203 RESID 25 (Y): N 130.525 130.525 128.017 2.508 RESID 25 (Y): HA 4.580 4.580 4.778 -0.198 RESID 25 (Y): C 176.958 176.958 176.738 0.220 RESID 25 (Y): CA 58.112 58.112 57.496 0.616 RESID 25 (Y): CB 40.957 40.957 40.331 0.626 RESID 25 (Y): H 9.528 9.528 9.107 0.421 RESID 26 (S): N 118.275 118.275 118.943 -0.668 RESID 26 (S): HA 3.688 3.688 3.673 0.015 RESID 26 (S): C 172.371 172.371 172.639 -0.268 RESID 26 (S): CA 61.334 61.334 60.810 0.524 RESID 26 (S): CB 63.624 63.624 63.623 0.001 RESID 26 (S): H 9.300 9.300 9.520 -0.220 RESID 27 (N): N 109.467 109.467 110.286 -0.819 RESID 27 (N): HA 5.456 5.456 5.485 -0.029 RESID 27 (N): CA 51.882 51.882 51.574 0.308 RESID 27 (N): CB 36.669 36.669 38.722 -2.053 RESID 27 (N): H 7.341 7.341 7.481 -0.140 RESID 28 (P): HA 4.225 4.225 4.170 0.055 RESID 28 (P): C 177.600 177.600 178.353 -0.753 RESID 28 (P): CA 65.794 65.794 65.834 -0.040 RESID 28 (P): CB 32.317 32.317 31.498 0.819 RESID 29 (C): N 120.684 120.684 117.329 3.355 RESID 29 (C): HA 4.371 4.371 4.073 0.298 RESID 29 (C): C 177.390 177.390 176.643 0.747 RESID 29 (C): CA 60.240 60.240 62.399 -2.159 RESID 29 (C): CB 36.524 36.524 26.280 10.244 RESID 29 (C): H 8.275 8.275 8.487 -0.212 RESID 30 (N): N 122.591 122.591 119.440 3.151 RESID 30 (N): HA 4.515 4.515 4.478 0.037 RESID 30 (N): C 178.484 178.484 177.499 0.985 RESID 30 (N): CA 57.010 57.010 56.506 0.504 RESID 30 (N): CB 39.559 39.559 38.825 0.734 RESID 30 (N): H 8.653 8.653 9.155 -0.502 RESID 31 (F): N 121.793 121.793 121.063 0.730 RESID 31 (F): HA 3.222 3.222 2.828 0.394 RESID 31 (F): C 175.893 175.893 177.142 -1.249 RESID 31 (F): CA 61.887 61.887 61.017 0.869 RESID 31 (F): CB 38.828 38.828 38.898 -0.070 RESID 31 (F): H 7.848 7.848 8.529 -0.681 RESID 32 (S): N 116.875 116.875 115.536 1.339 RESID 32 (S): HA 3.785 3.785 3.992 -0.207 RESID 32 (S): C 175.874 175.874 176.510 -0.636 RESID 32 (S): CA 61.991 61.991 61.746 0.245 RESID 32 (S): CB 62.697 62.697 63.095 -0.398 RESID 32 (S): H 8.661 8.661 8.612 0.049 RESID 33 (A): N 122.924 122.924 123.401 -0.477 RESID 33 (A): HA 3.877 3.877 4.206 -0.329 RESID 33 (A): C 178.824 178.824 179.599 -0.775 RESID 33 (A): CA 55.115 55.115 55.191 -0.076 RESID 33 (A): CB 18.889 18.889 18.127 0.762 RESID 33 (A): H 7.977 7.977 8.189 -0.212 RESID 34 (Q): N 119.261 119.261 119.288 -0.027 RESID 34 (Q): HA 3.595 3.595 4.045 -0.450 RESID 34 (Q): C 178.745 178.745 178.587 0.158 RESID 34 (Q): CA 58.880 58.880 58.588 0.292 RESID 34 (Q): CB 27.349 27.349 28.530 -1.181 RESID 34 (Q): H 7.177 7.177 8.145 -0.968 RESID 35 (Q): N 122.346 122.346 118.780 3.566 RESID 35 (Q): HA 4.008 4.008 4.158 -0.150 RESID 35 (Q): C 176.948 176.948 177.968 -1.020 RESID 35 (Q): CA 57.174 57.174 58.437 -1.263 RESID 35 (Q): CB 29.865 29.865 28.838 1.027 RESID 35 (Q): H 7.716 7.716 7.600 0.116 RESID 36 (E): N 114.288 114.288 118.278 -3.990 RESID 36 (E): HA 3.891 3.891 4.048 -0.157 RESID 36 (E): C 179.191 179.191 178.104 1.087 RESID 36 (E): CA 58.444 58.444 58.382 0.062 RESID 36 (E): CB 30.860 30.860 29.421 1.439 RESID 36 (E): H 8.239 8.239 8.228 0.011 RESID 37 (Q): N 112.767 112.767 117.238 -4.471 RESID 37 (Q): HA 4.382 4.382 4.421 -0.039 RESID 37 (Q): C 177.125 177.125 176.375 0.750 RESID 37 (Q): CA 56.848 56.848 57.439 -0.591 RESID 37 (Q): CB 30.442 30.442 30.278 0.164 RESID 37 (Q): H 7.644 7.644 7.911 -0.267 RESID 38 (C): N 115.172 115.172 114.023 1.149 RESID 38 (C): HA 5.033 5.033 4.965 0.068 RESID 38 (C): C 174.561 174.561 174.046 0.515 RESID 38 (C): CA 54.813 54.813 58.232 -3.419 RESID 38 (C): CB 41.981 41.981 31.128 10.853 RESID 38 (C): H 7.704 7.704 7.856 -0.152 RESID 39 (D): N 118.112 118.112 120.884 -2.772 RESID 39 (D): HA 5.035 5.035 5.123 -0.088 RESID 39 (D): CA 51.652 51.652 52.487 -0.835 RESID 39 (D): CB 41.995 41.995 41.363 0.632 RESID 39 (D): H 7.824 7.824 8.037 -0.213 RESID 40 (P): HA 4.682 4.682 4.357 0.325 RESID 40 (P): C 177.751 177.751 176.620 1.131 RESID 40 (P): CA 63.531 63.531 64.227 -0.696 RESID 40 (P): CB 32.479 32.479 31.990 0.489 RESID 41 (N): N 114.538 114.538 116.096 -1.558 RESID 41 (N): HA 4.710 4.710 4.736 -0.026 RESID 41 (N): C 175.877 175.877 175.099 0.778 RESID 41 (N): CA 53.533 53.533 52.974 0.560 RESID 41 (N): CB 39.317 39.317 38.441 0.876 RESID 41 (N): H 8.183 8.183 8.084 0.099 RESID 42 (I): N 117.609 117.609 116.458 1.151 RESID 42 (I): HA 4.188 4.188 4.517 -0.329 RESID 42 (I): C 174.947 174.947 174.255 0.692 RESID 42 (I): CA 62.863 62.863 59.901 2.962 RESID 42 (I): CB 39.653 39.653 40.217 -0.564 RESID 42 (I): H 7.260 7.260 7.225 0.035 RESID 43 (T): N 114.448 114.448 111.608 2.840 RESID 43 (T): HA 4.814 4.814 4.813 0.001 RESID 43 (T): C 173.737 173.737 174.413 -0.676 RESID 43 (T): CA 60.118 60.118 59.276 0.842 RESID 43 (T): CB 72.559 72.559 71.766 0.793 RESID 43 (T): H 8.828 8.828 8.041 0.787 RESID 44 (I): N 121.256 121.256 122.038 -0.782 RESID 44 (I): HA 3.475 3.475 4.040 -0.565 RESID 44 (I): C 176.400 176.400 176.113 0.287 RESID 44 (I): CA 62.849 62.849 62.634 0.215 RESID 44 (I): CB 37.712 37.712 36.918 0.794 RESID 44 (I): H 8.487 8.487 8.614 -0.127 RESID 45 (A): N 140.640 140.640 132.121 8.519 RESID 45 (A): HA 4.210 4.210 4.351 -0.141 RESID 45 (A): C 178.725 178.725 177.235 1.490 RESID 45 (A): CA 54.537 54.537 53.380 1.157 RESID 45 (A): CB 19.216 19.216 20.375 -1.159 RESID 45 (A): H 9.195 9.195 9.021 0.174 RESID 46 (H): N 106.909 106.909 110.023 -3.114 RESID 46 (H): HA 4.608 4.608 4.725 -0.117 RESID 46 (H): C 173.062 173.062 173.148 -0.086 RESID 46 (H): CA 54.573 54.573 54.829 -0.256 RESID 46 (H): CB 29.351 29.351 29.978 -0.627 RESID 46 (H): H 7.240 7.240 7.455 -0.215 RESID 47 (M): N 119.326 119.326 120.299 -0.973 RESID 47 (M): HA 4.655 4.655 4.189 0.466 RESID 47 (M): C 179.036 179.036 177.513 1.523 RESID 47 (M): CA 54.965 54.965 55.105 -0.140 RESID 47 (M): CB 31.458 31.458 32.135 -0.677 RESID 47 (M): H 9.092 9.092 8.541 0.551 RESID 48 (G): N 114.963 114.963 109.879 5.084 RESID 48 (G): C 170.539 170.539 172.921 -2.382 RESID 48 (G): CA 44.288 44.288 44.295 -0.007 RESID 48 (G): H 8.162 8.162 8.471 -0.309 RESID 49 (E): N 113.303 113.303 119.826 -6.523 RESID 49 (E): HA 3.971 3.971 4.158 -0.187 RESID 49 (E): C 178.243 178.243 176.433 1.810 RESID 49 (E): CA 56.770 56.770 55.510 1.260 RESID 49 (E): CB 30.475 30.475 30.271 0.204 RESID 49 (E): H 8.225 8.225 8.369 -0.144 N HA C CA CB H RESID 3 (D): 0.100 -0.374 ----- ----- ----- 0.643 RESID 4 (C): 2.198 -0.210 0.720 0.716 7.390 -0.036 RESID 5 (V): 5.572 0.376 -0.149 0.699 1.429 0.410 RESID 6 (G): -1.799 ----- 1.051 0.223 ----- 0.124 RESID 7 (R): 0.419 -0.083 0.815 1.535 -0.081 0.943 RESID 8 (K): 3.460 -0.070 -1.167 1.351 2.239 -0.212 RESID 9 (A): 0.323 0.154 -0.151 -0.145 -1.912 -0.050 RESID 10 (C): -0.312 0.232 2.244 -5.608 11.153 -0.545 RESID 11 (T): -5.524 -0.138 0.648 -0.817 1.407 -0.157 RESID 12 (R): -0.003 -0.169 0.088 -0.718 -2.343 -0.036 RESID 13 (E): 2.677 -0.182 1.880 1.611 -1.783 0.071 RESID 14 (W): 0.526 -0.033 0.637 0.664 -0.338 0.287 RESID 15 (Y): 4.778 -0.256 ----- ----- -1.302 1.153 RESID 16 (P): ----- -0.839 1.430 0.620 0.255 ----- RESID 17 (V): -1.167 -0.453 -0.923 1.240 1.468 -0.178 RESID 18 (C): 4.086 -0.331 0.702 -2.435 8.307 -0.324 RESID 19 (G): 2.698 ----- 1.470 0.685 ----- 0.164 RESID 20 (S): 1.406 -0.127 -1.324 0.441 -1.067 0.956 RESID 21 (D): 2.038 -0.113 0.692 -0.551 -1.298 0.808 RESID 22 (G): 1.972 ----- 0.216 0.834 ----- 0.038 RESID 23 (V): 5.120 -0.543 ----- 1.967 -0.875 0.118 RESID 24 (T): -0.372 0.201 1.011 -0.626 0.565 -0.203 RESID 25 (Y): 2.508 -0.198 0.220 0.616 0.626 0.421 RESID 26 (S): -0.668 0.015 -0.268 0.524 0.001 -0.220 RESID 27 (N): -0.819 -0.029 ----- 0.308 -2.053 -0.140 RESID 28 (P): ----- 0.055 -0.753 -0.040 0.819 ----- RESID 29 (C): 3.355 0.298 0.747 -2.159 10.244 -0.212 RESID 30 (N): 3.151 0.037 0.985 0.504 0.734 -0.502 RESID 31 (F): 0.730 0.394 -1.249 0.869 -0.070 -0.681 RESID 32 (S): 1.339 -0.207 -0.636 0.245 -0.398 0.049 RESID 33 (A): -0.477 -0.329 -0.775 -0.076 0.762 -0.212 RESID 34 (Q): -0.027 -0.450 0.158 0.292 -1.181 -0.968 RESID 35 (Q): 3.566 -0.150 -1.020 -1.263 1.027 0.116 RESID 36 (E): -3.990 -0.157 1.087 0.062 1.439 0.011 RESID 37 (Q): -4.471 -0.039 0.750 -0.591 0.164 -0.267 RESID 38 (C): 1.149 0.068 0.515 -3.419 10.853 -0.152 RESID 39 (D): -2.772 -0.088 ----- -0.835 0.632 -0.213 RESID 40 (P): ----- 0.325 1.131 -0.696 0.489 ----- RESID 41 (N): -1.558 -0.026 0.778 0.560 0.876 0.099 RESID 42 (I): 1.151 -0.329 0.692 2.962 -0.564 0.035 RESID 43 (T): 2.840 0.001 -0.676 0.842 0.793 0.787 RESID 44 (I): -0.782 -0.565 0.287 0.215 0.794 -0.127 RESID 45 (A): 8.519 -0.141 1.490 1.157 -1.159 0.174 RESID 46 (H): -3.114 -0.117 -0.086 -0.256 -0.627 -0.215 RESID 47 (M): -0.973 0.466 1.523 -0.140 -0.677 0.551 RESID 48 (G): 5.084 ----- -2.382 -0.007 ----- -0.309 RESID 49 (E): -6.523 -0.187 1.810 1.260 0.204 -0.144 DATA CS_STAT_INFO N RMS: 3.083 ppm Count: 45 Average Difference: -0.808 +/- 3.009 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 51 Average Difference: 0.057 +/- 0.330 ppm DATA CS_STAT_INFO C RMS: 1.049 ppm Count: 42 Average Difference: -0.339 +/- 1.005 ppm DATA CS_STAT_INFO CA RMS: 1.414 ppm Count: 46 Average Difference: -0.019 +/- 1.430 ppm DATA CS_STAT_INFO CB RMS: 3.474 ppm Count: 43 Average Difference: -1.129 +/- 3.324 ppm DATA CS_STAT_INFO HN RMS: 0.433 ppm Count: 45 Average Difference: -0.047 +/- 0.435 ppm