For BMRB entry 19684: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (G): N 113.935 113.935 114.245 -0.310 RESID 2 (G): CA 43.362 43.362 45.555 -2.193 RESID 2 (G): H 8.251 8.251 8.735 -0.484 RESID 9 (S): HA 4.375 4.375 4.312 0.063 RESID 9 (S): CA 58.422 58.422 59.633 -1.211 RESID 9 (S): CB 63.552 63.552 63.324 0.228 RESID 10 (H): HA 4.622 4.622 4.805 -0.183 RESID 10 (H): C 174.853 174.853 173.662 1.191 RESID 10 (H): CA 55.967 55.967 55.410 0.557 RESID 10 (H): CB 30.242 30.242 31.378 -1.136 RESID 11 (M): N 121.242 121.242 119.775 1.467 RESID 11 (M): HA 4.432 4.432 4.660 -0.228 RESID 11 (M): C 175.804 175.804 174.524 1.280 RESID 11 (M): CA 55.487 55.487 55.128 0.359 RESID 11 (M): CB 32.712 32.712 33.827 -1.115 RESID 11 (M): H 8.210 8.210 8.445 -0.235 RESID 12 (I): N 122.708 122.708 123.157 -0.449 RESID 12 (I): HA 4.173 4.173 4.245 -0.072 RESID 12 (I): C 175.916 175.916 175.929 -0.013 RESID 12 (I): CA 60.878 60.878 61.053 -0.175 RESID 12 (I): CB 38.534 38.534 36.845 1.689 RESID 12 (I): H 8.236 8.236 7.813 0.423 RESID 13 (R): N 125.079 125.079 125.366 -0.287 RESID 13 (R): HA 4.472 4.472 3.921 0.551 RESID 13 (R): C 175.573 175.573 175.733 -0.160 RESID 13 (R): CA 55.645 55.645 56.921 -1.276 RESID 13 (R): CB 31.256 31.256 30.585 0.671 RESID 13 (R): H 8.386 8.386 8.476 -0.090 RESID 14 (S): N 117.250 117.250 113.485 3.765 RESID 14 (S): HA 4.441 4.441 4.169 0.272 RESID 14 (S): C 174.090 174.090 173.580 0.510 RESID 14 (S): CA 58.062 58.062 59.624 -1.562 RESID 14 (S): CB 63.638 63.638 63.038 0.600 RESID 14 (S): H 8.386 8.386 9.094 -0.708 RESID 15 (R): N 123.266 123.266 118.767 4.499 RESID 15 (R): HA 4.651 4.651 4.043 0.608 RESID 15 (R): C 174.913 174.913 176.040 -1.127 RESID 15 (R): CA 54.960 54.960 56.186 -1.226 RESID 15 (R): CB 31.574 31.574 31.016 0.558 RESID 15 (R): H 8.721 8.721 8.031 0.690 RESID 16 (K): N 120.105 120.105 120.485 -0.380 RESID 16 (K): HA 5.315 5.315 5.579 -0.264 RESID 16 (K): C 175.755 175.755 175.538 0.217 RESID 16 (K): CA 54.926 54.926 54.733 0.193 RESID 16 (K): CB 36.741 36.741 36.322 0.419 RESID 16 (K): H 8.406 8.406 8.523 -0.117 RESID 17 (A): N 118.564 118.564 124.600 -6.036 RESID 17 (A): HA 5.256 5.256 4.929 0.327 RESID 17 (A): C 173.884 173.884 175.059 -1.175 RESID 17 (A): CA 50.673 50.673 50.942 -0.269 RESID 17 (A): CB 23.580 23.580 23.044 0.536 RESID 17 (A): H 8.310 8.310 8.402 -0.092 RESID 18 (R): N 119.872 119.872 123.709 -3.837 RESID 18 (R): HA 5.755 5.755 5.012 0.743 RESID 18 (R): C 176.196 176.196 175.777 0.419 RESID 18 (R): CA 53.023 53.023 53.902 -0.879 RESID 18 (R): CB 34.603 34.603 33.227 1.376 RESID 18 (R): H 9.008 9.008 8.556 0.452 RESID 19 (A): N 127.577 127.577 130.579 -3.002 RESID 19 (A): HA 4.828 4.828 4.650 0.178 RESID 19 (A): C 178.887 178.887 177.619 1.268 RESID 19 (A): CA 53.215 53.215 52.544 0.671 RESID 19 (A): CB 21.164 21.164 18.924 2.240 RESID 19 (A): H 9.456 9.456 8.728 0.728 RESID 20 (V): N 120.989 120.989 120.912 0.077 RESID 20 (V): HA 4.233 4.233 4.196 0.037 RESID 20 (V): C 173.478 173.478 175.209 -1.731 RESID 20 (V): CA 61.659 61.659 62.908 -1.249 RESID 20 (V): CB 32.406 32.406 32.387 0.019 RESID 20 (V): H 9.261 9.261 8.486 0.775 RESID 21 (Y): N 120.793 120.793 119.840 0.953 RESID 21 (Y): HA 4.917 4.917 4.845 0.072 RESID 21 (Y): C 171.768 171.768 173.445 -1.677 RESID 21 (Y): CA 54.783 54.783 54.711 0.072 RESID 21 (Y): CB 41.028 41.028 39.338 1.690 RESID 21 (Y): H 7.740 7.740 8.001 -0.261 RESID 22 (P): HA 4.569 4.569 4.686 -0.117 RESID 22 (P): C 175.447 175.447 175.700 -0.253 RESID 22 (P): CA 61.784 61.784 62.375 -0.591 RESID 22 (P): CB 32.301 32.301 32.773 -0.472 RESID 23 (C): N 117.584 117.584 124.967 -7.383 RESID 23 (C): HA 4.369 4.369 4.596 -0.227 RESID 23 (C): C 173.409 173.409 173.672 -0.263 RESID 23 (C): CA 58.325 58.325 56.903 1.422 RESID 23 (C): CB 30.008 30.008 27.934 2.074 RESID 23 (C): H 8.265 8.265 7.961 0.304 RESID 24 (E): N 131.184 131.184 129.270 1.914 RESID 24 (E): HA 4.539 4.539 4.373 0.166 RESID 24 (E): C 174.814 174.814 175.231 -0.417 RESID 24 (E): CA 54.416 54.416 55.318 -0.902 RESID 24 (E): CB 30.172 30.172 28.681 1.490 RESID 24 (E): H 8.594 8.594 8.804 -0.210 RESID 25 (A): N 128.937 128.937 128.703 0.234 RESID 25 (A): HA 4.180 4.180 4.382 -0.202 RESID 25 (A): C 178.154 178.154 177.045 1.109 RESID 25 (A): CA 52.809 52.809 51.594 1.215 RESID 25 (A): CB 20.779 20.779 20.540 0.239 RESID 25 (A): H 8.555 8.555 7.894 0.661 RESID 26 (E): N 119.582 119.582 120.408 -0.826 RESID 26 (E): HA 4.268 4.268 4.366 -0.098 RESID 26 (E): C 175.916 175.916 176.539 -0.623 RESID 26 (E): CA 56.345 56.345 56.338 0.007 RESID 26 (E): CB 31.091 31.091 30.964 0.127 RESID 26 (E): H 8.613 8.613 8.931 -0.318 RESID 27 (H): N 115.533 115.533 121.168 -5.635 RESID 27 (H): C 175.986 175.986 175.801 0.185 RESID 27 (H): CA 54.711 54.711 55.455 -0.744 RESID 27 (H): CB 32.077 32.077 31.727 0.350 RESID 27 (H): H 7.418 7.418 7.969 -0.551 RESID 28 (S): HA 4.255 4.255 4.074 0.181 RESID 28 (S): C 174.619 174.619 175.677 -1.058 RESID 28 (S): CA 60.985 60.985 61.149 -0.164 RESID 28 (S): CB 62.890 62.890 62.892 -0.002 RESID 29 (S): N 114.287 114.287 114.862 -0.575 RESID 29 (S): HA 4.405 4.405 4.048 0.357 RESID 29 (S): C 174.305 174.305 174.878 -0.573 RESID 29 (S): CA 58.564 58.564 60.895 -2.332 RESID 29 (S): CB 62.953 62.953 62.913 0.040 RESID 29 (S): H 8.207 8.207 7.230 0.977 RESID 30 (E): N 122.312 122.312 121.201 1.111 RESID 30 (E): HA 4.690 4.690 4.362 0.328 RESID 30 (E): C 175.373 175.373 175.876 -0.503 RESID 30 (E): CA 54.894 54.894 55.977 -1.083 RESID 30 (E): CB 31.495 31.495 29.765 1.730 RESID 30 (E): H 7.798 7.798 7.236 0.562 RESID 31 (L): N 118.829 118.829 128.237 -9.408 RESID 31 (L): HA 4.686 4.686 4.481 0.205 RESID 31 (L): C 177.013 177.013 176.837 0.176 RESID 31 (L): CA 54.627 54.627 55.079 -0.452 RESID 31 (L): CB 43.640 43.640 42.565 1.075 RESID 31 (L): H 8.084 8.084 8.483 -0.399 RESID 32 (S): N 115.422 115.422 119.337 -3.915 RESID 32 (S): HA 4.863 4.863 5.431 -0.568 RESID 32 (S): C 173.966 173.966 174.381 -0.415 RESID 32 (S): CA 57.745 57.745 58.181 -0.436 RESID 32 (S): CB 64.735 64.735 64.193 0.542 RESID 32 (S): H 8.054 8.054 8.665 -0.611 RESID 33 (F): N 116.920 116.920 120.913 -3.993 RESID 33 (F): HA 4.889 4.889 4.874 0.015 RESID 33 (F): C 173.660 173.660 173.461 0.199 RESID 33 (F): CA 56.261 56.261 56.834 -0.573 RESID 33 (F): CB 39.272 39.272 41.344 -2.072 RESID 33 (F): H 8.697 8.697 8.514 0.183 RESID 34 (E): N 119.852 119.852 119.031 0.821 RESID 34 (E): HA 4.622 4.622 4.806 -0.184 RESID 34 (E): C 176.044 176.044 176.435 -0.391 RESID 34 (E): CA 53.759 53.759 54.254 -0.495 RESID 34 (E): CB 31.878 31.878 32.214 -0.336 RESID 34 (E): H 8.616 8.616 8.779 -0.163 RESID 35 (I): N 118.386 118.386 119.815 -1.429 RESID 35 (I): HA 3.173 3.173 3.882 -0.709 RESID 35 (I): C 177.205 177.205 177.569 -0.364 RESID 35 (I): CA 64.926 64.926 63.392 1.534 RESID 35 (I): CB 38.013 38.013 37.384 0.629 RESID 35 (I): H 8.428 8.428 8.508 -0.080 RESID 36 (G): N 114.528 114.528 116.192 -1.664 RESID 36 (G): C 173.669 173.669 174.157 -0.488 RESID 36 (G): CA 44.601 44.601 44.603 -0.002 RESID 36 (G): H 8.568 8.568 8.893 -0.325 RESID 37 (A): N 123.910 123.910 125.188 -1.278 RESID 37 (A): HA 3.975 3.975 4.065 -0.090 RESID 37 (A): C 175.106 175.106 176.330 -1.224 RESID 37 (A): CA 53.061 53.061 52.331 0.730 RESID 37 (A): CB 19.337 19.337 18.935 0.402 RESID 37 (A): H 7.564 7.564 7.408 0.156 RESID 38 (I): N 120.298 120.298 123.265 -2.967 RESID 38 (I): HA 4.867 4.867 4.794 0.073 RESID 38 (I): C 174.910 174.910 175.306 -0.396 RESID 38 (I): CA 58.050 58.050 59.028 -0.978 RESID 38 (I): CB 38.080 38.080 38.051 0.029 RESID 38 (I): H 7.843 7.843 7.747 0.096 RESID 39 (F): N 124.481 124.481 124.559 -0.078 RESID 39 (F): HA 4.889 4.889 5.156 -0.267 RESID 39 (F): C 175.106 175.106 175.110 -0.004 RESID 39 (F): CA 55.542 55.542 55.885 -0.343 RESID 39 (F): CB 42.173 42.173 41.979 0.194 RESID 39 (F): H 8.884 8.884 8.574 0.310 RESID 40 (E): N 117.747 117.747 121.525 -3.778 RESID 40 (E): HA 4.788 4.788 4.701 0.087 RESID 40 (E): C 175.797 175.797 176.867 -1.070 RESID 40 (E): CA 53.945 53.945 54.610 -0.665 RESID 40 (E): CB 32.928 32.928 31.212 1.716 RESID 40 (E): H 9.047 9.047 8.630 0.417 RESID 41 (D): N 120.461 120.461 123.966 -3.505 RESID 41 (D): HA 4.331 4.331 4.353 -0.022 RESID 41 (D): C 175.720 175.720 174.634 1.086 RESID 41 (D): CA 54.842 54.842 54.977 -0.136 RESID 41 (D): CB 39.241 39.241 40.321 -1.080 RESID 41 (D): H 8.875 8.875 8.496 0.379 RESID 42 (V): N 120.471 120.471 121.010 -0.539 RESID 42 (V): HA 4.788 4.788 4.296 0.492 RESID 42 (V): C 176.652 176.652 175.911 0.741 RESID 42 (V): CA 62.583 62.583 63.362 -0.779 RESID 42 (V): CB 31.408 31.408 31.878 -0.470 RESID 42 (V): H 8.932 8.932 7.494 1.438 RESID 43 (Q): N 124.450 124.450 126.338 -1.888 RESID 43 (Q): HA 4.859 4.859 4.745 0.114 RESID 43 (Q): C 174.928 174.928 175.256 -0.328 RESID 43 (Q): CA 53.436 53.436 53.671 -0.235 RESID 43 (Q): CB 33.482 33.482 33.328 0.154 RESID 43 (Q): H 9.057 9.057 8.756 0.301 RESID 44 (T): N 116.345 116.345 116.613 -0.268 RESID 44 (T): HA 4.149 4.149 4.315 -0.166 RESID 44 (T): C 174.138 174.138 174.630 -0.492 RESID 44 (T): CA 64.288 64.288 63.382 0.906 RESID 44 (T): CB 69.164 69.164 69.165 -0.001 RESID 44 (T): H 8.640 8.640 8.465 0.175 RESID 45 (S): N 119.635 119.635 120.507 -0.872 RESID 45 (S): HA 4.670 4.670 4.834 -0.164 RESID 45 (S): C 174.304 174.304 175.816 -1.512 RESID 45 (S): CA 57.064 57.064 56.500 0.564 RESID 45 (S): CB 65.275 65.275 65.016 0.259 RESID 45 (S): H 7.971 7.971 8.221 -0.250 RESID 46 (R): N 120.482 120.482 119.934 0.548 RESID 46 (R): HA 4.170 4.170 4.440 -0.270 RESID 46 (R): C 176.486 176.486 176.726 -0.240 RESID 46 (R): CA 57.675 57.675 56.968 0.707 RESID 46 (R): CB 30.019 30.019 30.337 -0.318 RESID 46 (R): H 8.491 8.491 8.679 -0.188 RESID 47 (E): N 121.489 121.489 123.133 -1.644 RESID 47 (E): HA 4.820 4.820 4.603 0.217 RESID 47 (E): C 173.926 173.926 174.789 -0.863 RESID 47 (E): CA 52.716 52.716 53.489 -0.773 RESID 47 (E): CB 30.039 30.039 29.129 0.910 RESID 47 (E): H 8.530 8.530 7.758 0.771 RESID 48 (P): HA 4.363 4.363 4.429 -0.066 RESID 48 (P): C 177.954 177.954 177.277 0.677 RESID 48 (P): CA 63.672 63.672 63.716 -0.044 RESID 48 (P): CB 31.798 31.798 32.166 -0.368 RESID 49 (G): N 110.220 110.220 111.088 -0.868 RESID 49 (G): C 174.196 174.196 173.721 0.475 RESID 49 (G): CA 44.965 44.965 45.000 -0.035 RESID 49 (G): H 8.660 8.660 8.635 0.025 RESID 50 (W): N 120.527 120.527 120.289 0.238 RESID 50 (W): HA 5.098 5.098 5.349 -0.251 RESID 50 (W): C 175.686 175.686 175.385 0.301 RESID 50 (W): CA 56.460 56.460 56.532 -0.072 RESID 50 (W): CB 31.745 31.745 31.357 0.388 RESID 50 (W): H 8.025 8.025 7.683 0.342 RESID 51 (L): N 123.575 123.575 119.045 4.530 RESID 51 (L): HA 4.966 4.966 5.159 -0.193 RESID 51 (L): C 175.162 175.162 175.589 -0.427 RESID 51 (L): CA 52.643 52.643 53.426 -0.783 RESID 51 (L): CB 44.214 44.214 46.011 -1.797 RESID 51 (L): H 9.635 9.635 9.204 0.431 RESID 52 (E): N 119.825 119.825 119.668 0.157 RESID 52 (E): HA 5.180 5.180 5.677 -0.497 RESID 52 (E): C 175.082 175.082 176.020 -0.938 RESID 52 (E): CA 54.693 54.693 54.587 0.106 RESID 52 (E): CB 32.735 32.735 33.172 -0.437 RESID 52 (E): H 9.144 9.144 8.871 0.273 RESID 53 (G): N 106.528 106.528 111.064 -4.536 RESID 53 (G): C 170.278 170.278 172.784 -2.506 RESID 53 (G): CA 45.500 45.500 45.106 0.394 RESID 53 (G): H 8.500 8.500 7.964 0.536 RESID 54 (T): N 115.540 115.540 118.097 -2.557 RESID 54 (T): HA 5.334 5.334 4.746 0.588 RESID 54 (T): C 173.549 173.549 173.454 0.095 RESID 54 (T): CA 61.186 61.186 62.885 -1.699 RESID 54 (T): CB 69.935 69.935 70.207 -0.272 RESID 54 (T): H 9.085 9.085 8.514 0.571 RESID 55 (L): N 128.613 128.613 128.589 0.024 RESID 55 (L): HA 4.842 4.842 4.849 -0.007 RESID 55 (L): C 176.045 176.045 175.992 0.053 RESID 55 (L): CA 53.387 53.387 54.402 -1.015 RESID 55 (L): CB 45.579 45.579 44.928 0.651 RESID 55 (L): H 9.368 9.368 8.703 0.665 RESID 56 (N): N 128.674 128.674 125.455 3.219 RESID 56 (N): HA 4.403 4.403 4.433 -0.030 RESID 56 (N): C 175.457 175.457 175.332 0.125 RESID 56 (N): CA 54.126 54.126 54.032 0.094 RESID 56 (N): CB 37.291 37.291 37.595 -0.304 RESID 56 (N): H 9.670 9.670 9.262 0.408 RESID 57 (G): N 102.683 102.683 103.613 -0.930 RESID 57 (G): C 173.175 173.175 173.187 -0.012 RESID 57 (G): CA 45.263 45.263 44.813 0.450 RESID 57 (G): H 8.441 8.441 8.241 0.200 RESID 58 (K): N 122.749 122.749 121.374 1.375 RESID 58 (K): HA 4.621 4.621 4.609 0.012 RESID 58 (K): C 173.237 173.237 174.960 -1.723 RESID 58 (K): CA 54.962 54.962 55.043 -0.081 RESID 58 (K): CB 34.303 34.303 34.990 -0.687 RESID 58 (K): H 7.847 7.847 7.768 0.079 RESID 59 (R): N 127.435 127.435 127.640 -0.205 RESID 59 (R): HA 5.417 5.417 5.339 0.078 RESID 59 (R): C 176.486 176.486 175.644 0.842 RESID 59 (R): CA 54.079 54.079 55.460 -1.381 RESID 59 (R): CB 31.815 31.815 32.304 -0.489 RESID 59 (R): H 8.741 8.741 8.734 0.007 RESID 60 (G): N 112.447 112.447 109.914 2.533 RESID 60 (G): C 170.709 170.709 172.283 -1.574 RESID 60 (G): CA 45.648 45.648 44.975 0.673 RESID 60 (G): H 8.745 8.745 7.894 0.851 RESID 61 (L): N 117.631 117.631 121.985 -4.354 RESID 61 (L): HA 5.330 5.330 4.685 0.645 RESID 61 (L): C 178.461 178.461 176.734 1.727 RESID 61 (L): CA 54.784 54.784 55.612 -0.828 RESID 61 (L): CB 44.075 44.075 41.981 2.094 RESID 61 (L): H 8.527 8.527 7.949 0.578 RESID 62 (I): N 121.463 121.463 125.348 -3.885 RESID 62 (I): HA 4.899 4.899 4.883 0.016 RESID 62 (I): C 172.776 172.776 173.784 -1.008 RESID 62 (I): CA 58.089 58.089 58.095 -0.006 RESID 62 (I): CB 43.821 43.821 40.699 3.122 RESID 62 (I): H 9.387 9.387 9.311 0.076 RESID 63 (P): HA 3.610 3.610 3.835 -0.225 RESID 63 (P): C 179.007 179.007 176.992 2.015 RESID 63 (P): CA 62.475 62.475 62.405 0.070 RESID 63 (P): CB 30.637 30.637 30.966 -0.330 RESID 64 (Q): N 124.254 124.254 127.056 -2.802 RESID 64 (Q): HA 3.624 3.624 3.843 -0.219 RESID 64 (Q): C 176.210 176.210 177.776 -1.566 RESID 64 (Q): CA 58.984 58.984 59.266 -0.282 RESID 64 (Q): CB 28.212 28.212 28.556 -0.344 RESID 64 (Q): H 8.045 8.045 7.966 0.079 RESID 65 (N): N 111.289 111.289 116.594 -5.305 RESID 65 (N): HA 4.722 4.722 4.633 0.089 RESID 65 (N): C 175.720 175.720 176.852 -1.132 RESID 65 (N): CA 53.734 53.734 55.452 -1.718 RESID 65 (N): CB 36.735 36.735 38.455 -1.720 RESID 65 (N): H 8.543 8.543 8.529 0.014 RESID 66 (Y): N 118.333 118.333 115.995 2.338 RESID 66 (Y): HA 4.906 4.906 4.943 -0.037 RESID 66 (Y): C 175.641 175.641 174.968 0.673 RESID 66 (Y): CA 57.121 57.121 56.507 0.614 RESID 66 (Y): CB 37.682 37.682 38.806 -1.125 RESID 66 (Y): H 7.919 7.919 7.763 0.156 RESID 67 (V): N 108.796 108.796 111.972 -3.176 RESID 67 (V): HA 5.441 5.441 4.939 0.502 RESID 67 (V): C 173.714 173.714 174.853 -1.139 RESID 67 (V): CA 57.990 57.990 58.893 -0.903 RESID 67 (V): CB 35.467 35.467 35.142 0.325 RESID 67 (V): H 7.341 7.341 7.313 0.028 RESID 68 (K): N 120.974 120.974 124.037 -3.063 RESID 68 (K): HA 4.692 4.692 4.617 0.075 RESID 68 (K): C 175.962 175.962 175.860 0.102 RESID 68 (K): CA 54.108 54.108 54.410 -0.302 RESID 68 (K): CB 35.051 35.051 35.091 -0.040 RESID 68 (K): H 8.907 8.907 8.305 0.602 RESID 69 (L): N 126.343 126.343 128.180 -1.837 RESID 69 (L): HA 4.392 4.392 4.449 -0.057 RESID 69 (L): C 176.293 176.293 177.846 -1.553 RESID 69 (L): CA 55.627 55.627 55.336 0.291 RESID 69 (L): CB 41.278 41.278 41.188 0.090 RESID 69 (L): H 8.791 8.791 8.724 0.067 N HA C CA CB H RESID 9 (S): ----- 0.063 ----- -1.211 0.228 ----- RESID 10 (H): ----- -0.183 1.191 0.557 -1.136 ----- RESID 11 (M): 1.467 -0.228 1.280 0.359 -1.115 -0.235 RESID 12 (I): -0.449 -0.072 -0.013 -0.175 1.689 0.423 RESID 13 (R): -0.287 0.551 -0.160 -1.276 0.671 -0.090 RESID 14 (S): 3.765 0.272 0.510 -1.562 0.600 -0.708 RESID 15 (R): 4.499 0.608 -1.127 -1.226 0.558 0.690 RESID 16 (K): -0.380 -0.264 0.217 0.193 0.419 -0.117 RESID 17 (A): -6.036 0.327 -1.175 -0.269 0.536 -0.092 RESID 18 (R): -3.837 0.743 0.419 -0.879 1.376 0.452 RESID 19 (A): -3.002 0.178 1.268 0.671 2.240 0.728 RESID 20 (V): 0.077 0.037 -1.731 -1.249 0.019 0.775 RESID 21 (Y): 0.953 0.072 -1.677 0.072 1.690 -0.261 RESID 22 (P): ----- -0.117 -0.253 -0.591 -0.472 ----- RESID 23 (C): -7.383 -0.227 -0.263 1.422 2.074 0.304 RESID 24 (E): 1.914 0.166 -0.417 -0.902 1.490 -0.210 RESID 25 (A): 0.234 -0.202 1.109 1.215 0.239 0.661 RESID 26 (E): -0.826 -0.098 -0.623 0.007 0.127 -0.318 RESID 27 (H): -5.635 ----- 0.185 -0.744 0.350 -0.551 RESID 28 (S): ----- 0.181 -1.058 -0.164 -0.002 ----- RESID 29 (S): -0.575 0.357 -0.573 -2.332 0.040 0.977 RESID 30 (E): 1.111 0.328 -0.503 -1.083 1.730 0.562 RESID 31 (L): -9.408 0.205 0.176 -0.452 1.075 -0.399 RESID 32 (S): -3.915 -0.568 -0.415 -0.436 0.542 -0.611 RESID 33 (F): -3.993 0.015 0.199 -0.573 -2.072 0.183 RESID 34 (E): 0.821 -0.184 -0.391 -0.495 -0.336 -0.163 RESID 35 (I): -1.429 -0.709 -0.364 1.534 0.629 -0.080 RESID 36 (G): -1.664 ----- -0.488 -0.002 ----- -0.325 RESID 37 (A): -1.278 -0.090 -1.224 0.730 0.402 0.156 RESID 38 (I): -2.967 0.073 -0.396 -0.978 0.029 0.096 RESID 39 (F): -0.078 -0.267 -0.004 -0.343 0.194 0.310 RESID 40 (E): -3.778 0.087 -1.070 -0.665 1.716 0.417 RESID 41 (D): -3.505 -0.022 1.086 -0.136 -1.080 0.379 RESID 42 (V): -0.539 0.492 0.741 -0.779 -0.470 1.438 RESID 43 (Q): -1.888 0.114 -0.328 -0.235 0.154 0.301 RESID 44 (T): -0.268 -0.166 -0.492 0.906 -0.001 0.175 RESID 45 (S): -0.872 -0.164 -1.512 0.564 0.259 -0.250 RESID 46 (R): 0.548 -0.270 -0.240 0.707 -0.318 -0.188 RESID 47 (E): -1.644 0.217 -0.863 -0.773 0.910 0.771 RESID 48 (P): ----- -0.066 0.677 -0.044 -0.368 ----- RESID 49 (G): -0.868 ----- 0.475 -0.035 ----- 0.025 RESID 50 (W): 0.238 -0.251 0.301 -0.072 0.388 0.342 RESID 51 (L): 4.530 -0.193 -0.427 -0.783 -1.797 0.431 RESID 52 (E): 0.157 -0.497 -0.938 0.106 -0.437 0.273 RESID 53 (G): -4.536 ----- -2.506 0.394 ----- 0.536 RESID 54 (T): -2.557 0.588 0.095 -1.699 -0.272 0.571 RESID 55 (L): 0.024 -0.007 0.053 -1.015 0.651 0.665 RESID 56 (N): 3.219 -0.030 0.125 0.094 -0.304 0.408 RESID 57 (G): -0.930 ----- -0.012 0.450 ----- 0.200 RESID 58 (K): 1.375 0.012 -1.723 -0.081 -0.687 0.079 RESID 59 (R): -0.205 0.078 0.842 -1.381 -0.489 0.007 RESID 60 (G): 2.533 ----- -1.574 0.673 ----- 0.851 RESID 61 (L): -4.354 0.645 1.727 -0.828 2.094 0.578 RESID 62 (I): -3.885 0.016 -1.008 -0.006 3.122 0.076 RESID 63 (P): ----- -0.225 2.015 0.070 -0.330 ----- RESID 64 (Q): -2.802 -0.219 -1.566 -0.282 -0.344 0.079 RESID 65 (N): -5.305 0.089 -1.132 -1.718 -1.720 0.014 RESID 66 (Y): 2.338 -0.037 0.673 0.614 -1.125 0.156 RESID 67 (V): -3.176 0.502 -1.139 -0.903 0.325 0.028 RESID 68 (K): -3.063 0.075 0.102 -0.302 -0.040 0.602 RESID 69 (L): -1.837 -0.057 -1.553 0.291 0.090 0.067 DATA CS_STAT_INFO N RMS: 3.067 ppm Count: 56 Average Difference: 1.244 +/- 2.829 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 67 Average Difference: -0.006 +/- 0.359 ppm DATA CS_STAT_INFO C RMS: 0.969 ppm Count: 60 Average Difference: 0.258 +/- 0.942 ppm DATA CS_STAT_INFO CA RMS: 0.877 ppm Count: 62 Average Difference: 0.310 +/- 0.827 ppm DATA CS_STAT_INFO CB RMS: 1.054 ppm Count: 56 Average Difference: -0.245 +/- 1.034 ppm DATA CS_STAT_INFO HN RMS: 0.468 ppm Count: 56 Average Difference: -0.191 +/- 0.431 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (G): N 113.935 113.935 108.793 5.142 RESID 2 (G): CA 43.362 43.362 44.818 -1.456 RESID 2 (G): H 8.251 8.251 8.168 0.083 RESID 9 (S): HA 4.375 4.375 4.365 0.010 RESID 9 (S): CA 58.422 58.422 57.854 0.568 RESID 9 (S): CB 63.552 63.552 62.347 1.205 RESID 10 (H): HA 4.622 4.622 4.337 0.285 RESID 10 (H): C 174.853 174.853 174.549 0.304 RESID 10 (H): CA 55.967 55.967 55.865 0.102 RESID 10 (H): CB 30.242 30.242 29.913 0.329 RESID 11 (M): N 121.242 121.242 127.021 -5.779 RESID 11 (M): HA 4.432 4.432 4.343 0.089 RESID 11 (M): C 175.804 175.804 175.390 0.414 RESID 11 (M): CA 55.487 55.487 54.517 0.970 RESID 11 (M): CB 32.712 32.712 30.683 2.030 RESID 11 (M): H 8.210 8.210 8.410 -0.200 RESID 12 (I): N 122.708 122.708 125.464 -2.756 RESID 12 (I): HA 4.173 4.173 4.043 0.130 RESID 12 (I): C 175.916 175.916 175.310 0.606 RESID 12 (I): CA 60.878 60.878 61.242 -0.364 RESID 12 (I): CB 38.534 38.534 37.694 0.841 RESID 12 (I): H 8.236 8.236 8.280 -0.044 RESID 13 (R): N 125.079 125.079 129.376 -4.297 RESID 13 (R): HA 4.472 4.472 4.547 -0.075 RESID 13 (R): C 175.573 175.573 175.758 -0.185 RESID 13 (R): CA 55.645 55.645 55.726 -0.081 RESID 13 (R): CB 31.256 31.256 31.854 -0.598 RESID 13 (R): H 8.386 8.386 8.457 -0.071 RESID 14 (S): N 117.250 117.250 119.021 -1.771 RESID 14 (S): HA 4.441 4.441 4.237 0.204 RESID 14 (S): C 174.090 174.090 174.086 0.004 RESID 14 (S): CA 58.062 58.062 59.028 -0.966 RESID 14 (S): CB 63.638 63.638 63.168 0.470 RESID 14 (S): H 8.386 8.386 8.637 -0.251 RESID 15 (R): N 123.266 123.266 124.225 -0.959 RESID 15 (R): HA 4.651 4.651 4.366 0.285 RESID 15 (R): C 174.913 174.913 175.489 -0.576 RESID 15 (R): CA 54.960 54.960 56.803 -1.843 RESID 15 (R): CB 31.574 31.574 32.154 -0.580 RESID 15 (R): H 8.721 8.721 8.041 0.680 RESID 16 (K): N 120.105 120.105 119.488 0.617 RESID 16 (K): HA 5.315 5.315 5.578 -0.263 RESID 16 (K): C 175.755 175.755 175.558 0.197 RESID 16 (K): CA 54.926 54.926 55.207 -0.281 RESID 16 (K): CB 36.741 36.741 35.097 1.644 RESID 16 (K): H 8.406 8.406 8.436 -0.030 RESID 17 (A): N 118.564 118.564 123.058 -4.494 RESID 17 (A): HA 5.256 5.256 5.011 0.245 RESID 17 (A): C 173.884 173.884 175.248 -1.364 RESID 17 (A): CA 50.673 50.673 50.532 0.141 RESID 17 (A): CB 23.580 23.580 23.463 0.117 RESID 17 (A): H 8.310 8.310 8.673 -0.363 RESID 18 (R): N 119.872 119.872 120.568 -0.696 RESID 18 (R): HA 5.755 5.755 4.967 0.788 RESID 18 (R): C 176.196 176.196 174.748 1.448 RESID 18 (R): CA 53.023 53.023 54.765 -1.742 RESID 18 (R): CB 34.603 34.603 34.092 0.511 RESID 18 (R): H 9.008 9.008 8.685 0.323 RESID 19 (A): N 127.577 127.577 130.130 -2.553 RESID 19 (A): HA 4.828 4.828 4.503 0.325 RESID 19 (A): C 178.887 178.887 177.130 1.757 RESID 19 (A): CA 53.215 53.215 52.621 0.594 RESID 19 (A): CB 21.164 21.164 19.218 1.946 RESID 19 (A): H 9.456 9.456 8.774 0.682 RESID 20 (V): N 120.989 120.989 118.763 2.226 RESID 20 (V): HA 4.233 4.233 4.386 -0.153 RESID 20 (V): C 173.478 173.478 175.351 -1.873 RESID 20 (V): CA 61.659 61.659 62.199 -0.540 RESID 20 (V): CB 32.406 32.406 32.408 -0.002 RESID 20 (V): H 9.261 9.261 8.109 1.152 RESID 21 (Y): N 120.793 120.793 120.096 0.697 RESID 21 (Y): HA 4.917 4.917 5.041 -0.124 RESID 21 (Y): C 171.768 171.768 173.325 -1.557 RESID 21 (Y): CA 54.783 54.783 54.714 0.069 RESID 21 (Y): CB 41.028 41.028 39.765 1.263 RESID 21 (Y): H 7.740 7.740 7.916 -0.176 RESID 22 (P): HA 4.569 4.569 4.864 -0.295 RESID 22 (P): C 175.447 175.447 175.893 -0.446 RESID 22 (P): CA 61.784 61.784 62.666 -0.882 RESID 22 (P): CB 32.301 32.301 31.292 1.009 RESID 23 (C): N 117.584 117.584 124.650 -7.066 RESID 23 (C): HA 4.369 4.369 4.139 0.230 RESID 23 (C): C 173.409 173.409 173.115 0.294 RESID 23 (C): CA 58.325 58.325 56.178 2.147 RESID 23 (C): CB 30.008 30.008 29.032 0.976 RESID 23 (C): H 8.265 8.265 8.028 0.237 RESID 24 (E): N 131.184 131.184 126.627 4.557 RESID 24 (E): HA 4.539 4.539 4.265 0.274 RESID 24 (E): C 174.814 174.814 175.062 -0.248 RESID 24 (E): CA 54.416 54.416 55.184 -0.768 RESID 24 (E): CB 30.172 30.172 31.115 -0.943 RESID 24 (E): H 8.594 8.594 8.451 0.143 RESID 25 (A): N 128.937 128.937 127.918 1.019 RESID 25 (A): HA 4.180 4.180 4.328 -0.148 RESID 25 (A): C 178.154 178.154 177.572 0.582 RESID 25 (A): CA 52.809 52.809 51.789 1.020 RESID 25 (A): CB 20.779 20.779 19.355 1.424 RESID 25 (A): H 8.555 8.555 8.478 0.077 RESID 26 (E): N 119.582 119.582 123.657 -4.075 RESID 26 (E): HA 4.268 4.268 4.062 0.206 RESID 26 (E): C 175.916 175.916 176.676 -0.760 RESID 26 (E): CA 56.345 56.345 57.700 -1.355 RESID 26 (E): CB 31.091 31.091 30.250 0.841 RESID 26 (E): H 8.613 8.613 8.831 -0.218 RESID 27 (H): N 115.533 115.533 118.054 -2.521 RESID 27 (H): C 175.986 175.986 176.054 -0.068 RESID 27 (H): CA 54.711 54.711 54.962 -0.251 RESID 27 (H): CB 32.077 32.077 31.921 0.156 RESID 27 (H): H 7.418 7.418 8.239 -0.821 RESID 28 (S): HA 4.255 4.255 4.273 -0.018 RESID 28 (S): C 174.619 174.619 175.678 -1.059 RESID 28 (S): CA 60.985 60.985 60.801 0.184 RESID 28 (S): CB 62.890 62.890 62.852 0.038 RESID 29 (S): N 114.287 114.287 115.730 -1.443 RESID 29 (S): HA 4.405 4.405 4.223 0.182 RESID 29 (S): C 174.305 174.305 174.399 -0.094 RESID 29 (S): CA 58.564 58.564 59.773 -1.209 RESID 29 (S): CB 62.953 62.953 63.260 -0.307 RESID 29 (S): H 8.207 8.207 8.690 -0.483 RESID 30 (E): N 122.312 122.312 120.323 1.989 RESID 30 (E): HA 4.690 4.690 4.724 -0.034 RESID 30 (E): C 175.373 175.373 176.570 -1.197 RESID 30 (E): CA 54.894 54.894 56.014 -1.121 RESID 30 (E): CB 31.495 31.495 30.637 0.858 RESID 30 (E): H 7.798 7.798 7.471 0.327 RESID 31 (L): N 118.829 118.829 124.294 -5.465 RESID 31 (L): HA 4.686 4.686 4.655 0.031 RESID 31 (L): C 177.013 177.013 176.877 0.136 RESID 31 (L): CA 54.627 54.627 54.216 0.411 RESID 31 (L): CB 43.640 43.640 42.983 0.657 RESID 31 (L): H 8.084 8.084 8.748 -0.664 RESID 32 (S): N 115.422 115.422 117.989 -2.567 RESID 32 (S): HA 4.863 4.863 4.967 -0.104 RESID 32 (S): C 173.966 173.966 173.855 0.111 RESID 32 (S): CA 57.745 57.745 57.561 0.184 RESID 32 (S): CB 64.735 64.735 64.422 0.313 RESID 32 (S): H 8.054 8.054 8.454 -0.400 RESID 33 (F): N 116.920 116.920 119.527 -2.607 RESID 33 (F): HA 4.889 4.889 4.987 -0.098 RESID 33 (F): C 173.660 173.660 173.265 0.395 RESID 33 (F): CA 56.261 56.261 56.877 -0.616 RESID 33 (F): CB 39.272 39.272 41.019 -1.747 RESID 33 (F): H 8.697 8.697 8.612 0.085 RESID 34 (E): N 119.852 119.852 118.649 1.203 RESID 34 (E): HA 4.622 4.622 4.842 -0.220 RESID 34 (E): C 176.044 176.044 175.735 0.309 RESID 34 (E): CA 53.759 53.759 54.101 -0.342 RESID 34 (E): CB 31.878 31.878 33.406 -1.528 RESID 34 (E): H 8.616 8.616 8.646 -0.030 RESID 35 (I): N 118.386 118.386 121.120 -2.734 RESID 35 (I): HA 3.173 3.173 3.814 -0.641 RESID 35 (I): C 177.205 177.205 177.672 -0.467 RESID 35 (I): CA 64.926 64.926 63.321 1.605 RESID 35 (I): CB 38.013 38.013 36.829 1.184 RESID 35 (I): H 8.428 8.428 8.705 -0.277 RESID 36 (G): N 114.528 114.528 115.954 -1.426 RESID 36 (G): C 173.669 173.669 174.004 -0.335 RESID 36 (G): CA 44.601 44.601 44.694 -0.092 RESID 36 (G): H 8.568 8.568 8.863 -0.295 RESID 37 (A): N 123.910 123.910 125.303 -1.393 RESID 37 (A): HA 3.975 3.975 4.166 -0.191 RESID 37 (A): C 175.106 175.106 175.903 -0.797 RESID 37 (A): CA 53.061 53.061 51.539 1.522 RESID 37 (A): CB 19.337 19.337 18.717 0.620 RESID 37 (A): H 7.564 7.564 7.705 -0.141 RESID 38 (I): N 120.298 120.298 124.384 -4.086 RESID 38 (I): HA 4.867 4.867 4.488 0.379 RESID 38 (I): C 174.910 174.910 175.131 -0.221 RESID 38 (I): CA 58.050 58.050 59.057 -1.007 RESID 38 (I): CB 38.080 38.080 37.491 0.589 RESID 38 (I): H 7.843 7.843 7.645 0.198 RESID 39 (F): N 124.481 124.481 126.382 -1.901 RESID 39 (F): HA 4.889 4.889 5.189 -0.300 RESID 39 (F): C 175.106 175.106 175.690 -0.584 RESID 39 (F): CA 55.542 55.542 56.171 -0.629 RESID 39 (F): CB 42.173 42.173 41.458 0.715 RESID 39 (F): H 8.884 8.884 8.543 0.341 RESID 40 (E): N 117.747 117.747 121.191 -3.444 RESID 40 (E): HA 4.788 4.788 4.856 -0.068 RESID 40 (E): C 175.797 175.797 177.181 -1.384 RESID 40 (E): CA 53.945 53.945 54.584 -0.639 RESID 40 (E): CB 32.928 32.928 31.731 1.197 RESID 40 (E): H 9.047 9.047 8.468 0.579 RESID 41 (D): N 120.461 120.461 117.740 2.721 RESID 41 (D): HA 4.331 4.331 4.204 0.127 RESID 41 (D): C 175.720 175.720 175.214 0.506 RESID 41 (D): CA 54.842 54.842 55.318 -0.476 RESID 41 (D): CB 39.241 39.241 40.386 -1.145 RESID 41 (D): H 8.875 8.875 8.478 0.397 RESID 42 (V): N 120.471 120.471 119.041 1.430 RESID 42 (V): HA 4.788 4.788 4.147 0.641 RESID 42 (V): C 176.652 176.652 175.887 0.765 RESID 42 (V): CA 62.583 62.583 64.128 -1.545 RESID 42 (V): CB 31.408 31.408 31.455 -0.047 RESID 42 (V): H 8.932 8.932 7.792 1.140 RESID 43 (Q): N 124.450 124.450 127.432 -2.982 RESID 43 (Q): HA 4.859 4.859 4.806 0.053 RESID 43 (Q): C 174.928 174.928 174.961 -0.033 RESID 43 (Q): CA 53.436 53.436 53.816 -0.380 RESID 43 (Q): CB 33.482 33.482 33.255 0.227 RESID 43 (Q): H 9.057 9.057 8.784 0.273 RESID 44 (T): N 116.345 116.345 117.020 -0.675 RESID 44 (T): HA 4.149 4.149 4.412 -0.263 RESID 44 (T): C 174.138 174.138 174.320 -0.182 RESID 44 (T): CA 64.288 64.288 62.183 2.105 RESID 44 (T): CB 69.164 69.164 69.420 -0.256 RESID 44 (T): H 8.640 8.640 8.440 0.200 RESID 45 (S): N 119.635 119.635 123.008 -3.373 RESID 45 (S): HA 4.670 4.670 4.816 -0.146 RESID 45 (S): C 174.304 174.304 175.798 -1.494 RESID 45 (S): CA 57.064 57.064 56.978 0.086 RESID 45 (S): CB 65.275 65.275 65.181 0.094 RESID 45 (S): H 7.971 7.971 8.556 -0.585 RESID 46 (R): N 120.482 120.482 117.109 3.373 RESID 46 (R): HA 4.170 4.170 4.343 -0.173 RESID 46 (R): C 176.486 176.486 176.632 -0.146 RESID 46 (R): CA 57.675 57.675 57.496 0.179 RESID 46 (R): CB 30.019 30.019 30.250 -0.231 RESID 46 (R): H 8.491 8.491 8.573 -0.082 RESID 47 (E): N 121.489 121.489 120.959 0.530 RESID 47 (E): HA 4.820 4.820 4.748 0.072 RESID 47 (E): C 173.926 173.926 174.679 -0.753 RESID 47 (E): CA 52.716 52.716 52.988 -0.272 RESID 47 (E): CB 30.039 30.039 29.401 0.638 RESID 47 (E): H 8.530 8.530 7.733 0.797 RESID 48 (P): HA 4.363 4.363 4.356 0.007 RESID 48 (P): C 177.954 177.954 176.848 1.106 RESID 48 (P): CA 63.672 63.672 63.923 -0.251 RESID 48 (P): CB 31.798 31.798 31.104 0.694 RESID 49 (G): N 110.220 110.220 110.699 -0.479 RESID 49 (G): C 174.196 174.196 173.771 0.425 RESID 49 (G): CA 44.965 44.965 44.831 0.134 RESID 49 (G): H 8.660 8.660 8.447 0.213 RESID 50 (W): N 120.527 120.527 121.131 -0.604 RESID 50 (W): HA 5.098 5.098 5.368 -0.270 RESID 50 (W): C 175.686 175.686 175.765 -0.079 RESID 50 (W): CA 56.460 56.460 56.635 -0.175 RESID 50 (W): CB 31.745 31.745 30.824 0.921 RESID 50 (W): H 8.025 8.025 7.590 0.435 RESID 51 (L): N 123.575 123.575 120.980 2.595 RESID 51 (L): HA 4.966 4.966 5.062 -0.096 RESID 51 (L): C 175.162 175.162 175.985 -0.823 RESID 51 (L): CA 52.643 52.643 53.226 -0.583 RESID 51 (L): CB 44.214 44.214 45.675 -1.461 RESID 51 (L): H 9.635 9.635 9.043 0.592 RESID 52 (E): N 119.825 119.825 119.786 0.039 RESID 52 (E): HA 5.180 5.180 5.605 -0.425 RESID 52 (E): C 175.082 175.082 176.040 -0.958 RESID 52 (E): CA 54.693 54.693 54.864 -0.171 RESID 52 (E): CB 32.735 32.735 32.706 0.029 RESID 52 (E): H 9.144 9.144 8.455 0.689 RESID 53 (G): N 106.528 106.528 111.453 -4.925 RESID 53 (G): C 170.278 170.278 172.894 -2.616 RESID 53 (G): CA 45.500 45.500 45.186 0.314 RESID 53 (G): H 8.500 8.500 8.084 0.416 RESID 54 (T): N 115.540 115.540 117.853 -2.313 RESID 54 (T): HA 5.334 5.334 4.847 0.487 RESID 54 (T): C 173.549 173.549 173.057 0.492 RESID 54 (T): CA 61.186 61.186 62.298 -1.112 RESID 54 (T): CB 69.935 69.935 70.197 -0.262 RESID 54 (T): H 9.085 9.085 8.912 0.173 RESID 55 (L): N 128.613 128.613 129.572 -0.959 RESID 55 (L): HA 4.842 4.842 4.782 0.060 RESID 55 (L): C 176.045 176.045 176.187 -0.142 RESID 55 (L): CA 53.387 53.387 53.642 -0.255 RESID 55 (L): CB 45.579 45.579 44.506 1.073 RESID 55 (L): H 9.368 9.368 8.756 0.612 RESID 56 (N): N 128.674 128.674 126.069 2.605 RESID 56 (N): HA 4.403 4.403 4.409 -0.006 RESID 56 (N): C 175.457 175.457 175.411 0.046 RESID 56 (N): CA 54.126 54.126 53.983 0.143 RESID 56 (N): CB 37.291 37.291 36.788 0.503 RESID 56 (N): H 9.670 9.670 9.395 0.275 RESID 57 (G): N 102.683 102.683 103.348 -0.665 RESID 57 (G): C 173.175 173.175 173.424 -0.249 RESID 57 (G): CA 45.263 45.263 45.025 0.238 RESID 57 (G): H 8.441 8.441 8.462 -0.021 RESID 58 (K): N 122.749 122.749 121.340 1.409 RESID 58 (K): HA 4.621 4.621 4.593 0.028 RESID 58 (K): C 173.237 173.237 174.873 -1.636 RESID 58 (K): CA 54.962 54.962 55.174 -0.212 RESID 58 (K): CB 34.303 34.303 34.558 -0.255 RESID 58 (K): H 7.847 7.847 7.718 0.129 RESID 59 (R): N 127.435 127.435 128.063 -0.628 RESID 59 (R): HA 5.417 5.417 5.347 0.070 RESID 59 (R): C 176.486 176.486 175.622 0.864 RESID 59 (R): CA 54.079 54.079 55.176 -1.097 RESID 59 (R): CB 31.815 31.815 32.708 -0.893 RESID 59 (R): H 8.741 8.741 8.737 0.004 RESID 60 (G): N 112.447 112.447 110.702 1.745 RESID 60 (G): C 170.709 170.709 172.406 -1.697 RESID 60 (G): CA 45.648 45.648 45.030 0.618 RESID 60 (G): H 8.745 8.745 7.969 0.776 RESID 61 (L): N 117.631 117.631 121.674 -4.043 RESID 61 (L): HA 5.330 5.330 5.066 0.264 RESID 61 (L): C 178.461 178.461 176.383 2.078 RESID 61 (L): CA 54.784 54.784 55.200 -0.416 RESID 61 (L): CB 44.075 44.075 42.864 1.211 RESID 61 (L): H 8.527 8.527 7.955 0.572 RESID 62 (I): N 121.463 121.463 123.606 -2.143 RESID 62 (I): HA 4.899 4.899 4.815 0.084 RESID 62 (I): C 172.776 172.776 173.738 -0.962 RESID 62 (I): CA 58.089 58.089 58.044 0.045 RESID 62 (I): CB 43.821 43.821 40.721 3.100 RESID 62 (I): H 9.387 9.387 9.192 0.195 RESID 63 (P): HA 3.610 3.610 4.025 -0.415 RESID 63 (P): C 179.007 179.007 177.327 1.680 RESID 63 (P): CA 62.475 62.475 62.476 -0.001 RESID 63 (P): CB 30.637 30.637 31.006 -0.369 RESID 64 (Q): N 124.254 124.254 127.147 -2.893 RESID 64 (Q): HA 3.624 3.624 3.805 -0.181 RESID 64 (Q): C 176.210 176.210 177.522 -1.312 RESID 64 (Q): CA 58.984 58.984 59.356 -0.372 RESID 64 (Q): CB 28.212 28.212 28.435 -0.223 RESID 64 (Q): H 8.045 8.045 8.163 -0.118 RESID 65 (N): N 111.289 111.289 116.859 -5.570 RESID 65 (N): HA 4.722 4.722 4.499 0.223 RESID 65 (N): C 175.720 175.720 176.554 -0.834 RESID 65 (N): CA 53.734 53.734 55.700 -1.966 RESID 65 (N): CB 36.735 36.735 38.285 -1.550 RESID 65 (N): H 8.543 8.543 8.430 0.113 RESID 66 (Y): N 118.333 118.333 115.741 2.592 RESID 66 (Y): HA 4.906 4.906 4.989 -0.083 RESID 66 (Y): C 175.641 175.641 174.669 0.972 RESID 66 (Y): CA 57.121 57.121 58.508 -1.387 RESID 66 (Y): CB 37.682 37.682 39.817 -2.135 RESID 66 (Y): H 7.919 7.919 7.887 0.032 RESID 67 (V): N 108.796 108.796 113.496 -4.700 RESID 67 (V): HA 5.441 5.441 4.784 0.657 RESID 67 (V): C 173.714 173.714 174.844 -1.130 RESID 67 (V): CA 57.990 57.990 58.909 -0.919 RESID 67 (V): CB 35.467 35.467 34.355 1.112 RESID 67 (V): H 7.341 7.341 7.334 0.007 RESID 68 (K): N 120.974 120.974 122.989 -2.015 RESID 68 (K): HA 4.692 4.692 4.627 0.065 RESID 68 (K): C 175.962 175.962 175.684 0.278 RESID 68 (K): CA 54.108 54.108 53.816 0.292 RESID 68 (K): CB 35.051 35.051 34.044 1.007 RESID 68 (K): H 8.907 8.907 8.656 0.251 RESID 69 (L): N 126.343 126.343 127.250 -0.907 RESID 69 (L): HA 4.392 4.392 4.233 0.159 RESID 69 (L): C 176.293 176.293 177.200 -0.907 RESID 69 (L): CA 55.627 55.627 55.571 0.056 RESID 69 (L): CB 41.278 41.278 41.680 -0.402 RESID 69 (L): H 8.791 8.791 8.707 0.084 N HA C CA CB H RESID 9 (S): ----- 0.010 ----- 0.568 1.205 ----- RESID 10 (H): ----- 0.285 0.304 0.102 0.329 ----- RESID 11 (M): -5.779 0.089 0.414 0.970 2.030 -0.200 RESID 12 (I): -2.756 0.130 0.606 -0.364 0.841 -0.044 RESID 13 (R): -4.297 -0.075 -0.185 -0.081 -0.598 -0.071 RESID 14 (S): -1.771 0.204 0.004 -0.966 0.470 -0.251 RESID 15 (R): -0.959 0.285 -0.576 -1.843 -0.580 0.680 RESID 16 (K): 0.617 -0.263 0.197 -0.281 1.644 -0.030 RESID 17 (A): -4.494 0.245 -1.364 0.141 0.117 -0.363 RESID 18 (R): -0.696 0.788 1.448 -1.742 0.511 0.323 RESID 19 (A): -2.553 0.325 1.757 0.594 1.946 0.682 RESID 20 (V): 2.226 -0.153 -1.873 -0.540 -0.002 1.152 RESID 21 (Y): 0.697 -0.124 -1.557 0.069 1.263 -0.176 RESID 22 (P): ----- -0.295 -0.446 -0.882 1.009 ----- RESID 23 (C): -7.066 0.230 0.294 2.147 0.976 0.237 RESID 24 (E): 4.557 0.274 -0.248 -0.768 -0.943 0.143 RESID 25 (A): 1.019 -0.148 0.582 1.020 1.424 0.077 RESID 26 (E): -4.075 0.206 -0.760 -1.355 0.841 -0.218 RESID 27 (H): -2.521 ----- -0.068 -0.251 0.156 -0.821 RESID 28 (S): ----- -0.018 -1.059 0.184 0.038 ----- RESID 29 (S): -1.443 0.182 -0.094 -1.209 -0.307 -0.483 RESID 30 (E): 1.989 -0.034 -1.197 -1.121 0.858 0.327 RESID 31 (L): -5.465 0.031 0.136 0.411 0.657 -0.664 RESID 32 (S): -2.567 -0.104 0.111 0.184 0.313 -0.400 RESID 33 (F): -2.607 -0.098 0.395 -0.616 -1.747 0.085 RESID 34 (E): 1.203 -0.220 0.309 -0.342 -1.528 -0.030 RESID 35 (I): -2.734 -0.641 -0.467 1.605 1.184 -0.277 RESID 36 (G): -1.426 ----- -0.335 -0.092 ----- -0.295 RESID 37 (A): -1.393 -0.191 -0.797 1.522 0.620 -0.141 RESID 38 (I): -4.086 0.379 -0.221 -1.007 0.589 0.198 RESID 39 (F): -1.901 -0.300 -0.584 -0.629 0.715 0.341 RESID 40 (E): -3.444 -0.068 -1.384 -0.639 1.197 0.579 RESID 41 (D): 2.721 0.127 0.506 -0.476 -1.145 0.397 RESID 42 (V): 1.430 0.641 0.765 -1.545 -0.047 1.140 RESID 43 (Q): -2.982 0.053 -0.033 -0.380 0.227 0.273 RESID 44 (T): -0.675 -0.263 -0.182 2.105 -0.256 0.200 RESID 45 (S): -3.373 -0.146 -1.494 0.086 0.094 -0.585 RESID 46 (R): 3.373 -0.173 -0.146 0.179 -0.231 -0.082 RESID 47 (E): 0.530 0.072 -0.753 -0.272 0.638 0.797 RESID 48 (P): ----- 0.007 1.106 -0.251 0.694 ----- RESID 49 (G): -0.479 ----- 0.425 0.134 ----- 0.213 RESID 50 (W): -0.604 -0.270 -0.079 -0.175 0.921 0.435 RESID 51 (L): 2.595 -0.096 -0.823 -0.583 -1.461 0.592 RESID 52 (E): 0.039 -0.425 -0.958 -0.171 0.029 0.689 RESID 53 (G): -4.925 ----- -2.616 0.314 ----- 0.416 RESID 54 (T): -2.313 0.487 0.492 -1.112 -0.262 0.173 RESID 55 (L): -0.959 0.060 -0.142 -0.255 1.073 0.612 RESID 56 (N): 2.605 -0.006 0.046 0.143 0.503 0.275 RESID 57 (G): -0.665 ----- -0.249 0.238 ----- -0.021 RESID 58 (K): 1.409 0.028 -1.636 -0.212 -0.255 0.129 RESID 59 (R): -0.628 0.070 0.864 -1.097 -0.893 0.004 RESID 60 (G): 1.745 ----- -1.697 0.618 ----- 0.776 RESID 61 (L): -4.043 0.264 2.078 -0.416 1.211 0.572 RESID 62 (I): -2.143 0.084 -0.962 0.045 3.100 0.195 RESID 63 (P): ----- -0.415 1.680 -0.001 -0.369 ----- RESID 64 (Q): -2.893 -0.181 -1.312 -0.372 -0.223 -0.118 RESID 65 (N): -5.570 0.223 -0.834 -1.966 -1.550 0.113 RESID 66 (Y): 2.592 -0.083 0.972 -1.387 -2.135 0.032 RESID 67 (V): -4.700 0.657 -1.130 -0.919 1.112 0.007 RESID 68 (K): -2.015 0.065 0.278 0.292 1.007 0.251 RESID 69 (L): -0.907 0.159 -0.907 0.056 -0.402 0.084 DATA CS_STAT_INFO N RMS: 2.983 ppm Count: 56 Average Difference: 1.204 +/- 2.754 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 67 Average Difference: -0.019 +/- 0.329 ppm DATA CS_STAT_INFO C RMS: 0.959 ppm Count: 60 Average Difference: 0.223 +/- 0.940 ppm DATA CS_STAT_INFO CA RMS: 0.886 ppm Count: 62 Average Difference: 0.227 +/- 0.863 ppm DATA CS_STAT_INFO CB RMS: 1.039 ppm Count: 56 Average Difference: -0.297 +/- 1.005 ppm DATA CS_STAT_INFO HN RMS: 0.431 ppm Count: 56 Average Difference: -0.143 +/- 0.411 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (G): N 113.935 113.935 109.661 4.274 RESID 2 (G): CA 43.362 43.362 45.542 -2.180 RESID 2 (G): H 8.251 8.251 8.675 -0.424 RESID 9 (S): HA 4.375 4.375 4.355 0.020 RESID 9 (S): CA 58.422 58.422 58.356 0.066 RESID 9 (S): CB 63.552 63.552 62.418 1.134 RESID 10 (H): HA 4.622 4.622 4.140 0.482 RESID 10 (H): C 174.853 174.853 175.179 -0.326 RESID 10 (H): CA 55.967 55.967 57.140 -1.173 RESID 10 (H): CB 30.242 30.242 27.890 2.352 RESID 11 (M): N 121.242 121.242 115.294 5.948 RESID 11 (M): HA 4.432 4.432 3.983 0.449 RESID 11 (M): C 175.804 175.804 174.337 1.467 RESID 11 (M): CA 55.487 55.487 58.800 -3.312 RESID 11 (M): CB 32.712 32.712 32.409 0.303 RESID 11 (M): H 8.210 8.210 7.881 0.329 RESID 12 (I): N 122.708 122.708 119.016 3.692 RESID 12 (I): HA 4.173 4.173 4.079 0.094 RESID 12 (I): C 175.916 175.916 174.087 1.829 RESID 12 (I): CA 60.878 60.878 59.772 1.106 RESID 12 (I): CB 38.534 38.534 39.548 -1.014 RESID 12 (I): H 8.236 8.236 7.767 0.469 RESID 13 (R): N 125.079 125.079 127.768 -2.689 RESID 13 (R): HA 4.472 4.472 4.196 0.276 RESID 13 (R): C 175.573 175.573 176.683 -1.110 RESID 13 (R): CA 55.645 55.645 56.906 -1.261 RESID 13 (R): CB 31.256 31.256 29.965 1.291 RESID 13 (R): H 8.386 8.386 8.396 -0.010 RESID 14 (S): N 117.250 117.250 116.606 0.644 RESID 14 (S): HA 4.441 4.441 4.252 0.189 RESID 14 (S): C 174.090 174.090 173.714 0.376 RESID 14 (S): CA 58.062 58.062 59.314 -1.252 RESID 14 (S): CB 63.638 63.638 61.853 1.785 RESID 14 (S): H 8.386 8.386 8.674 -0.288 RESID 15 (R): N 123.266 123.266 121.038 2.228 RESID 15 (R): HA 4.651 4.651 4.337 0.314 RESID 15 (R): C 174.913 174.913 176.026 -1.113 RESID 15 (R): CA 54.960 54.960 55.250 -0.290 RESID 15 (R): CB 31.574 31.574 31.806 -0.233 RESID 15 (R): H 8.721 8.721 8.301 0.420 RESID 16 (K): N 120.105 120.105 121.261 -1.156 RESID 16 (K): HA 5.315 5.315 5.619 -0.304 RESID 16 (K): C 175.755 175.755 175.821 -0.066 RESID 16 (K): CA 54.926 54.926 54.865 0.061 RESID 16 (K): CB 36.741 36.741 36.206 0.535 RESID 16 (K): H 8.406 8.406 8.496 -0.090 RESID 17 (A): N 118.564 118.564 124.475 -5.911 RESID 17 (A): HA 5.256 5.256 5.195 0.061 RESID 17 (A): C 173.884 173.884 175.214 -1.330 RESID 17 (A): CA 50.673 50.673 50.479 0.194 RESID 17 (A): CB 23.580 23.580 23.505 0.076 RESID 17 (A): H 8.310 8.310 8.420 -0.110 RESID 18 (R): N 119.872 119.872 120.656 -0.784 RESID 18 (R): HA 5.755 5.755 5.232 0.523 RESID 18 (R): C 176.196 176.196 175.159 1.037 RESID 18 (R): CA 53.023 53.023 54.468 -1.445 RESID 18 (R): CB 34.603 34.603 34.088 0.515 RESID 18 (R): H 9.008 9.008 8.616 0.392 RESID 19 (A): N 127.577 127.577 130.270 -2.693 RESID 19 (A): HA 4.828 4.828 4.721 0.107 RESID 19 (A): C 178.887 178.887 177.509 1.378 RESID 19 (A): CA 53.215 53.215 52.156 1.060 RESID 19 (A): CB 21.164 21.164 19.176 1.988 RESID 19 (A): H 9.456 9.456 8.635 0.821 RESID 20 (V): N 120.989 120.989 120.912 0.077 RESID 20 (V): HA 4.233 4.233 4.241 -0.008 RESID 20 (V): C 173.478 173.478 175.400 -1.922 RESID 20 (V): CA 61.659 61.659 63.038 -1.379 RESID 20 (V): CB 32.406 32.406 32.367 0.038 RESID 20 (V): H 9.261 9.261 8.619 0.642 RESID 21 (Y): N 120.793 120.793 119.928 0.865 RESID 21 (Y): HA 4.917 4.917 4.881 0.036 RESID 21 (Y): C 171.768 171.768 174.005 -2.237 RESID 21 (Y): CA 54.783 54.783 54.535 0.248 RESID 21 (Y): CB 41.028 41.028 38.614 2.414 RESID 21 (Y): H 7.740 7.740 7.977 -0.237 RESID 22 (P): HA 4.569 4.569 4.736 -0.167 RESID 22 (P): C 175.447 175.447 175.256 0.191 RESID 22 (P): CA 61.784 61.784 62.516 -0.732 RESID 22 (P): CB 32.301 32.301 33.181 -0.880 RESID 23 (C): N 117.584 117.584 118.110 -0.526 RESID 23 (C): HA 4.369 4.369 4.669 -0.300 RESID 23 (C): C 173.409 173.409 172.583 0.826 RESID 23 (C): CA 58.325 58.325 56.964 1.361 RESID 23 (C): CB 30.008 30.008 30.422 -0.414 RESID 23 (C): H 8.265 8.265 8.389 -0.124 RESID 24 (E): N 131.184 131.184 122.011 9.173 RESID 24 (E): HA 4.539 4.539 4.408 0.131 RESID 24 (E): C 174.814 174.814 175.430 -0.616 RESID 24 (E): CA 54.416 54.416 55.180 -0.764 RESID 24 (E): CB 30.172 30.172 32.520 -2.348 RESID 24 (E): H 8.594 8.594 8.616 -0.022 RESID 25 (A): N 128.937 128.937 124.030 4.907 RESID 25 (A): HA 4.180 4.180 4.288 -0.108 RESID 25 (A): C 178.154 178.154 177.937 0.217 RESID 25 (A): CA 52.809 52.809 52.809 0.000 RESID 25 (A): CB 20.779 20.779 17.603 3.176 RESID 25 (A): H 8.555 8.555 8.441 0.114 RESID 26 (E): N 119.582 119.582 124.501 -4.919 RESID 26 (E): HA 4.268 4.268 3.964 0.304 RESID 26 (E): C 175.916 175.916 176.652 -0.736 RESID 26 (E): CA 56.345 56.345 58.593 -2.248 RESID 26 (E): CB 31.091 31.091 29.782 1.309 RESID 26 (E): H 8.613 8.613 8.633 -0.020 RESID 27 (H): N 115.533 115.533 116.571 -1.038 RESID 27 (H): C 175.986 175.986 176.175 -0.189 RESID 27 (H): CA 54.711 54.711 56.838 -2.127 RESID 27 (H): CB 32.077 32.077 32.851 -0.774 RESID 27 (H): H 7.418 7.418 8.303 -0.885 RESID 28 (S): HA 4.255 4.255 4.567 -0.312 RESID 28 (S): C 174.619 174.619 174.753 -0.134 RESID 28 (S): CA 60.985 60.985 59.693 1.292 RESID 28 (S): CB 62.890 62.890 63.508 -0.618 RESID 29 (S): N 114.287 114.287 117.194 -2.907 RESID 29 (S): HA 4.405 4.405 4.394 0.011 RESID 29 (S): C 174.305 174.305 174.745 -0.440 RESID 29 (S): CA 58.564 58.564 59.782 -1.218 RESID 29 (S): CB 62.953 62.953 62.894 0.059 RESID 29 (S): H 8.207 8.207 8.377 -0.170 RESID 30 (E): N 122.312 122.312 120.590 1.722 RESID 30 (E): HA 4.690 4.690 4.648 0.042 RESID 30 (E): C 175.373 175.373 176.902 -1.529 RESID 30 (E): CA 54.894 54.894 56.597 -1.704 RESID 30 (E): CB 31.495 31.495 30.022 1.473 RESID 30 (E): H 7.798 7.798 7.809 -0.011 RESID 31 (L): N 118.829 118.829 125.104 -6.275 RESID 31 (L): HA 4.686 4.686 4.635 0.051 RESID 31 (L): C 177.013 177.013 176.782 0.231 RESID 31 (L): CA 54.627 54.627 54.252 0.376 RESID 31 (L): CB 43.640 43.640 42.908 0.732 RESID 31 (L): H 8.084 8.084 8.730 -0.646 RESID 32 (S): N 115.422 115.422 117.771 -2.349 RESID 32 (S): HA 4.863 4.863 4.685 0.178 RESID 32 (S): C 173.966 173.966 174.168 -0.202 RESID 32 (S): CA 57.745 57.745 58.025 -0.280 RESID 32 (S): CB 64.735 64.735 63.660 1.075 RESID 32 (S): H 8.054 8.054 8.549 -0.495 RESID 33 (F): N 116.920 116.920 121.127 -4.207 RESID 33 (F): HA 4.889 4.889 5.106 -0.217 RESID 33 (F): C 173.660 173.660 173.484 0.176 RESID 33 (F): CA 56.261 56.261 56.357 -0.096 RESID 33 (F): CB 39.272 39.272 41.666 -2.393 RESID 33 (F): H 8.697 8.697 8.823 -0.126 RESID 34 (E): N 119.852 119.852 118.514 1.338 RESID 34 (E): HA 4.622 4.622 4.874 -0.252 RESID 34 (E): C 176.044 176.044 175.426 0.618 RESID 34 (E): CA 53.759 53.759 54.151 -0.392 RESID 34 (E): CB 31.878 31.878 32.843 -0.965 RESID 34 (E): H 8.616 8.616 8.895 -0.279 RESID 35 (I): N 118.386 118.386 121.110 -2.724 RESID 35 (I): HA 3.173 3.173 4.158 -0.985 RESID 35 (I): C 177.205 177.205 177.469 -0.264 RESID 35 (I): CA 64.926 64.926 62.896 2.030 RESID 35 (I): CB 38.013 38.013 37.163 0.850 RESID 35 (I): H 8.428 8.428 8.669 -0.241 RESID 36 (G): N 114.528 114.528 116.121 -1.593 RESID 36 (G): C 173.669 173.669 173.942 -0.273 RESID 36 (G): CA 44.601 44.601 44.699 -0.097 RESID 36 (G): H 8.568 8.568 8.954 -0.386 RESID 37 (A): N 123.910 123.910 125.104 -1.194 RESID 37 (A): HA 3.975 3.975 4.137 -0.162 RESID 37 (A): C 175.106 175.106 175.942 -0.836 RESID 37 (A): CA 53.061 53.061 51.773 1.288 RESID 37 (A): CB 19.337 19.337 18.926 0.411 RESID 37 (A): H 7.564 7.564 7.545 0.019 RESID 38 (I): N 120.298 120.298 124.441 -4.143 RESID 38 (I): HA 4.867 4.867 4.754 0.113 RESID 38 (I): C 174.910 174.910 175.251 -0.341 RESID 38 (I): CA 58.050 58.050 58.874 -0.824 RESID 38 (I): CB 38.080 38.080 37.207 0.873 RESID 38 (I): H 7.843 7.843 7.941 -0.098 RESID 39 (F): N 124.481 124.481 127.202 -2.721 RESID 39 (F): HA 4.889 4.889 5.013 -0.124 RESID 39 (F): C 175.106 175.106 175.379 -0.273 RESID 39 (F): CA 55.542 55.542 56.230 -0.688 RESID 39 (F): CB 42.173 42.173 41.327 0.846 RESID 39 (F): H 8.884 8.884 8.616 0.268 RESID 40 (E): N 117.747 117.747 120.550 -2.803 RESID 40 (E): HA 4.788 4.788 4.921 -0.133 RESID 40 (E): C 175.797 175.797 176.881 -1.084 RESID 40 (E): CA 53.945 53.945 54.820 -0.875 RESID 40 (E): CB 32.928 32.928 31.677 1.251 RESID 40 (E): H 9.047 9.047 8.627 0.420 RESID 41 (D): N 120.461 120.461 118.987 1.474 RESID 41 (D): HA 4.331 4.331 4.328 0.003 RESID 41 (D): C 175.720 175.720 175.457 0.263 RESID 41 (D): CA 54.842 54.842 55.793 -0.951 RESID 41 (D): CB 39.241 39.241 39.870 -0.628 RESID 41 (D): H 8.875 8.875 8.558 0.317 RESID 42 (V): N 120.471 120.471 118.687 1.784 RESID 42 (V): HA 4.788 4.788 4.156 0.632 RESID 42 (V): C 176.652 176.652 176.101 0.551 RESID 42 (V): CA 62.583 62.583 64.138 -1.555 RESID 42 (V): CB 31.408 31.408 31.780 -0.372 RESID 42 (V): H 8.932 8.932 7.585 1.347 RESID 43 (Q): N 124.450 124.450 126.424 -1.974 RESID 43 (Q): HA 4.859 4.859 4.733 0.126 RESID 43 (Q): C 174.928 174.928 175.384 -0.456 RESID 43 (Q): CA 53.436 53.436 53.996 -0.560 RESID 43 (Q): CB 33.482 33.482 32.890 0.592 RESID 43 (Q): H 9.057 9.057 8.999 0.058 RESID 44 (T): N 116.345 116.345 116.009 0.336 RESID 44 (T): HA 4.149 4.149 4.566 -0.417 RESID 44 (T): C 174.138 174.138 174.175 -0.037 RESID 44 (T): CA 64.288 64.288 62.397 1.891 RESID 44 (T): CB 69.164 69.164 69.328 -0.164 RESID 44 (T): H 8.640 8.640 8.384 0.256 RESID 45 (S): N 119.635 119.635 120.962 -1.327 RESID 45 (S): HA 4.670 4.670 4.530 0.140 RESID 45 (S): C 174.304 174.304 175.883 -1.579 RESID 45 (S): CA 57.064 57.064 57.466 -0.402 RESID 45 (S): CB 65.275 65.275 64.680 0.595 RESID 45 (S): H 7.971 7.971 8.499 -0.528 RESID 46 (R): N 120.482 120.482 124.068 -3.586 RESID 46 (R): HA 4.170 4.170 4.201 -0.031 RESID 46 (R): C 176.486 176.486 176.707 -0.221 RESID 46 (R): CA 57.675 57.675 58.167 -0.492 RESID 46 (R): CB 30.019 30.019 30.541 -0.522 RESID 46 (R): H 8.491 8.491 8.858 -0.367 RESID 47 (E): N 121.489 121.489 120.787 0.702 RESID 47 (E): HA 4.820 4.820 4.497 0.323 RESID 47 (E): C 173.926 173.926 174.859 -0.933 RESID 47 (E): CA 52.716 52.716 54.087 -1.371 RESID 47 (E): CB 30.039 30.039 29.147 0.892 RESID 47 (E): H 8.530 8.530 7.704 0.826 RESID 48 (P): HA 4.363 4.363 4.378 -0.015 RESID 48 (P): C 177.954 177.954 177.247 0.707 RESID 48 (P): CA 63.672 63.672 63.748 -0.076 RESID 48 (P): CB 31.798 31.798 32.014 -0.215 RESID 49 (G): N 110.220 110.220 110.578 -0.358 RESID 49 (G): C 174.196 174.196 173.681 0.515 RESID 49 (G): CA 44.965 44.965 45.013 -0.048 RESID 49 (G): H 8.660 8.660 8.742 -0.082 RESID 50 (W): N 120.527 120.527 120.419 0.108 RESID 50 (W): HA 5.098 5.098 5.439 -0.341 RESID 50 (W): C 175.686 175.686 175.226 0.460 RESID 50 (W): CA 56.460 56.460 56.097 0.363 RESID 50 (W): CB 31.745 31.745 31.102 0.643 RESID 50 (W): H 8.025 8.025 7.711 0.314 RESID 51 (L): N 123.575 123.575 122.047 1.528 RESID 51 (L): HA 4.966 4.966 5.054 -0.088 RESID 51 (L): C 175.162 175.162 175.812 -0.650 RESID 51 (L): CA 52.643 52.643 53.424 -0.781 RESID 51 (L): CB 44.214 44.214 44.883 -0.669 RESID 51 (L): H 9.635 9.635 9.034 0.601 RESID 52 (E): N 119.825 119.825 119.312 0.513 RESID 52 (E): HA 5.180 5.180 5.533 -0.353 RESID 52 (E): C 175.082 175.082 175.842 -0.760 RESID 52 (E): CA 54.693 54.693 54.822 -0.128 RESID 52 (E): CB 32.735 32.735 33.522 -0.787 RESID 52 (E): H 9.144 9.144 8.488 0.656 RESID 53 (G): N 106.528 106.528 110.857 -4.329 RESID 53 (G): C 170.278 170.278 172.690 -2.412 RESID 53 (G): CA 45.500 45.500 44.741 0.759 RESID 53 (G): H 8.500 8.500 8.003 0.497 RESID 54 (T): N 115.540 115.540 118.124 -2.584 RESID 54 (T): HA 5.334 5.334 5.014 0.320 RESID 54 (T): C 173.549 173.549 173.512 0.037 RESID 54 (T): CA 61.186 61.186 62.707 -1.521 RESID 54 (T): CB 69.935 69.935 70.105 -0.170 RESID 54 (T): H 9.085 9.085 8.696 0.389 RESID 55 (L): N 128.613 128.613 129.162 -0.549 RESID 55 (L): HA 4.842 4.842 4.865 -0.023 RESID 55 (L): C 176.045 176.045 176.023 0.022 RESID 55 (L): CA 53.387 53.387 54.158 -0.771 RESID 55 (L): CB 45.579 45.579 45.275 0.304 RESID 55 (L): H 9.368 9.368 8.714 0.654 RESID 56 (N): N 128.674 128.674 125.672 3.002 RESID 56 (N): HA 4.403 4.403 4.428 -0.025 RESID 56 (N): C 175.457 175.457 175.498 -0.041 RESID 56 (N): CA 54.126 54.126 53.999 0.127 RESID 56 (N): CB 37.291 37.291 36.864 0.427 RESID 56 (N): H 9.670 9.670 9.258 0.412 RESID 57 (G): N 102.683 102.683 103.401 -0.718 RESID 57 (G): C 173.175 173.175 173.353 -0.178 RESID 57 (G): CA 45.263 45.263 45.043 0.220 RESID 57 (G): H 8.441 8.441 8.456 -0.015 RESID 58 (K): N 122.749 122.749 120.892 1.857 RESID 58 (K): HA 4.621 4.621 4.590 0.031 RESID 58 (K): C 173.237 173.237 174.966 -1.729 RESID 58 (K): CA 54.962 54.962 55.153 -0.191 RESID 58 (K): CB 34.303 34.303 34.769 -0.466 RESID 58 (K): H 7.847 7.847 7.704 0.143 RESID 59 (R): N 127.435 127.435 127.867 -0.432 RESID 59 (R): HA 5.417 5.417 5.544 -0.127 RESID 59 (R): C 176.486 176.486 175.682 0.804 RESID 59 (R): CA 54.079 54.079 54.926 -0.847 RESID 59 (R): CB 31.815 31.815 32.311 -0.496 RESID 59 (R): H 8.741 8.741 8.674 0.067 RESID 60 (G): N 112.447 112.447 110.538 1.909 RESID 60 (G): C 170.709 170.709 172.382 -1.673 RESID 60 (G): CA 45.648 45.648 45.019 0.629 RESID 60 (G): H 8.745 8.745 7.917 0.828 RESID 61 (L): N 117.631 117.631 121.588 -3.957 RESID 61 (L): HA 5.330 5.330 4.437 0.893 RESID 61 (L): C 178.461 178.461 176.389 2.072 RESID 61 (L): CA 54.784 54.784 55.870 -1.085 RESID 61 (L): CB 44.075 44.075 42.329 1.746 RESID 61 (L): H 8.527 8.527 8.085 0.442 RESID 62 (I): N 121.463 121.463 124.282 -2.819 RESID 62 (I): HA 4.899 4.899 4.834 0.065 RESID 62 (I): C 172.776 172.776 173.707 -0.931 RESID 62 (I): CA 58.089 58.089 57.972 0.117 RESID 62 (I): CB 43.821 43.821 40.823 2.998 RESID 62 (I): H 9.387 9.387 9.394 -0.007 RESID 63 (P): HA 3.610 3.610 3.632 -0.022 RESID 63 (P): C 179.007 179.007 177.260 1.747 RESID 63 (P): CA 62.475 62.475 62.455 0.020 RESID 63 (P): CB 30.637 30.637 30.746 -0.109 RESID 64 (Q): N 124.254 124.254 126.988 -2.734 RESID 64 (Q): HA 3.624 3.624 3.796 -0.172 RESID 64 (Q): C 176.210 176.210 177.597 -1.387 RESID 64 (Q): CA 58.984 58.984 59.513 -0.529 RESID 64 (Q): CB 28.212 28.212 28.597 -0.385 RESID 64 (Q): H 8.045 8.045 8.039 0.006 RESID 65 (N): N 111.289 111.289 117.776 -6.487 RESID 65 (N): HA 4.722 4.722 4.543 0.179 RESID 65 (N): C 175.720 175.720 176.614 -0.894 RESID 65 (N): CA 53.734 53.734 55.899 -2.165 RESID 65 (N): CB 36.735 36.735 38.217 -1.482 RESID 65 (N): H 8.543 8.543 8.581 -0.038 RESID 66 (Y): N 118.333 118.333 116.746 1.587 RESID 66 (Y): HA 4.906 4.906 4.728 0.178 RESID 66 (Y): C 175.641 175.641 175.473 0.168 RESID 66 (Y): CA 57.121 57.121 58.221 -1.100 RESID 66 (Y): CB 37.682 37.682 39.108 -1.425 RESID 66 (Y): H 7.919 7.919 7.790 0.129 RESID 67 (V): N 108.796 108.796 110.468 -1.672 RESID 67 (V): HA 5.441 5.441 5.022 0.419 RESID 67 (V): C 173.714 173.714 175.283 -1.569 RESID 67 (V): CA 57.990 57.990 58.978 -0.988 RESID 67 (V): CB 35.467 35.467 34.747 0.720 RESID 67 (V): H 7.341 7.341 7.239 0.102 RESID 68 (K): N 120.974 120.974 121.358 -0.384 RESID 68 (K): HA 4.692 4.692 4.625 0.067 RESID 68 (K): C 175.962 175.962 175.547 0.415 RESID 68 (K): CA 54.108 54.108 53.481 0.627 RESID 68 (K): CB 35.051 35.051 34.843 0.207 RESID 68 (K): H 8.907 8.907 8.311 0.596 RESID 69 (L): N 126.343 126.343 125.813 0.530 RESID 69 (L): HA 4.392 4.392 4.537 -0.145 RESID 69 (L): C 176.293 176.293 177.623 -1.330 RESID 69 (L): CA 55.627 55.627 55.181 0.446 RESID 69 (L): CB 41.278 41.278 41.523 -0.245 RESID 69 (L): H 8.791 8.791 8.586 0.205 N HA C CA CB H RESID 9 (S): ----- 0.020 ----- 0.066 1.134 ----- RESID 10 (H): ----- 0.482 -0.326 -1.173 2.352 ----- RESID 11 (M): 5.948 0.449 1.467 -3.312 0.303 0.329 RESID 12 (I): 3.692 0.094 1.829 1.106 -1.014 0.469 RESID 13 (R): -2.689 0.276 -1.110 -1.261 1.291 -0.010 RESID 14 (S): 0.644 0.189 0.376 -1.252 1.785 -0.288 RESID 15 (R): 2.228 0.314 -1.113 -0.290 -0.233 0.420 RESID 16 (K): -1.156 -0.304 -0.066 0.061 0.535 -0.090 RESID 17 (A): -5.911 0.061 -1.330 0.194 0.076 -0.110 RESID 18 (R): -0.784 0.523 1.037 -1.445 0.515 0.392 RESID 19 (A): -2.693 0.107 1.378 1.060 1.988 0.821 RESID 20 (V): 0.077 -0.008 -1.922 -1.379 0.038 0.642 RESID 21 (Y): 0.865 0.036 -2.237 0.248 2.414 -0.237 RESID 22 (P): ----- -0.167 0.191 -0.732 -0.880 ----- RESID 23 (C): -0.526 -0.300 0.826 1.361 -0.414 -0.124 RESID 24 (E): 9.173 0.131 -0.616 -0.764 -2.348 -0.022 RESID 25 (A): 4.907 -0.108 0.217 0.000 3.176 0.114 RESID 26 (E): -4.919 0.304 -0.736 -2.248 1.309 -0.020 RESID 27 (H): -1.038 ----- -0.189 -2.127 -0.774 -0.885 RESID 28 (S): ----- -0.312 -0.134 1.292 -0.618 ----- RESID 29 (S): -2.907 0.011 -0.440 -1.218 0.059 -0.170 RESID 30 (E): 1.722 0.042 -1.529 -1.704 1.473 -0.011 RESID 31 (L): -6.275 0.051 0.231 0.376 0.732 -0.646 RESID 32 (S): -2.349 0.178 -0.202 -0.280 1.075 -0.495 RESID 33 (F): -4.207 -0.217 0.176 -0.096 -2.393 -0.126 RESID 34 (E): 1.338 -0.252 0.618 -0.392 -0.965 -0.279 RESID 35 (I): -2.724 -0.985 -0.264 2.030 0.850 -0.241 RESID 36 (G): -1.593 ----- -0.273 -0.097 ----- -0.386 RESID 37 (A): -1.194 -0.162 -0.836 1.288 0.411 0.019 RESID 38 (I): -4.143 0.113 -0.341 -0.824 0.873 -0.098 RESID 39 (F): -2.721 -0.124 -0.273 -0.688 0.846 0.268 RESID 40 (E): -2.803 -0.133 -1.084 -0.875 1.251 0.420 RESID 41 (D): 1.474 0.003 0.263 -0.951 -0.628 0.317 RESID 42 (V): 1.784 0.632 0.551 -1.555 -0.372 1.347 RESID 43 (Q): -1.974 0.126 -0.456 -0.560 0.592 0.058 RESID 44 (T): 0.336 -0.417 -0.037 1.891 -0.164 0.256 RESID 45 (S): -1.327 0.140 -1.579 -0.402 0.595 -0.528 RESID 46 (R): -3.586 -0.031 -0.221 -0.492 -0.522 -0.367 RESID 47 (E): 0.702 0.323 -0.933 -1.371 0.892 0.826 RESID 48 (P): ----- -0.015 0.707 -0.076 -0.215 ----- RESID 49 (G): -0.358 ----- 0.515 -0.048 ----- -0.082 RESID 50 (W): 0.108 -0.341 0.460 0.363 0.643 0.314 RESID 51 (L): 1.528 -0.088 -0.650 -0.781 -0.669 0.601 RESID 52 (E): 0.513 -0.353 -0.760 -0.128 -0.787 0.656 RESID 53 (G): -4.329 ----- -2.412 0.759 ----- 0.497 RESID 54 (T): -2.584 0.320 0.037 -1.521 -0.170 0.389 RESID 55 (L): -0.549 -0.023 0.022 -0.771 0.304 0.654 RESID 56 (N): 3.002 -0.025 -0.041 0.127 0.427 0.412 RESID 57 (G): -0.718 ----- -0.178 0.220 ----- -0.015 RESID 58 (K): 1.857 0.031 -1.729 -0.191 -0.466 0.143 RESID 59 (R): -0.432 -0.127 0.804 -0.847 -0.496 0.067 RESID 60 (G): 1.909 ----- -1.673 0.629 ----- 0.828 RESID 61 (L): -3.957 0.893 2.072 -1.085 1.746 0.442 RESID 62 (I): -2.819 0.065 -0.931 0.117 2.998 -0.007 RESID 63 (P): ----- -0.022 1.747 0.020 -0.109 ----- RESID 64 (Q): -2.734 -0.172 -1.387 -0.529 -0.385 0.006 RESID 65 (N): -6.487 0.179 -0.894 -2.165 -1.482 -0.038 RESID 66 (Y): 1.587 0.178 0.168 -1.100 -1.425 0.129 RESID 67 (V): -1.672 0.419 -1.569 -0.988 0.720 0.102 RESID 68 (K): -0.384 0.067 0.415 0.627 0.207 0.596 RESID 69 (L): 0.530 -0.145 -1.330 0.446 -0.245 0.205 DATA CS_STAT_INFO N RMS: 3.067 ppm Count: 56 Average Difference: 0.613 +/- 3.032 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 67 Average Difference: -0.026 +/- 0.345 ppm DATA CS_STAT_INFO C RMS: 1.019 ppm Count: 60 Average Difference: 0.262 +/- 0.993 ppm DATA CS_STAT_INFO CA RMS: 1.117 ppm Count: 62 Average Difference: 0.413 +/- 1.046 ppm DATA CS_STAT_INFO CB RMS: 1.184 ppm Count: 56 Average Difference: -0.283 +/- 1.161 ppm DATA CS_STAT_INFO HN RMS: 0.432 ppm Count: 56 Average Difference: -0.126 +/- 0.417 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (G): N 113.935 113.935 109.701 4.234 RESID 2 (G): CA 43.362 43.362 44.984 -1.622 RESID 2 (G): H 8.251 8.251 8.416 -0.165 RESID 9 (S): HA 4.375 4.375 4.427 -0.052 RESID 9 (S): CA 58.422 58.422 58.717 -0.295 RESID 9 (S): CB 63.552 63.552 63.298 0.254 RESID 10 (H): HA 4.622 4.622 4.842 -0.220 RESID 10 (H): C 174.853 174.853 174.509 0.344 RESID 10 (H): CA 55.967 55.967 54.982 0.985 RESID 10 (H): CB 30.242 30.242 30.260 -0.018 RESID 11 (M): N 121.242 121.242 122.689 -1.447 RESID 11 (M): HA 4.432 4.432 4.636 -0.204 RESID 11 (M): C 175.804 175.804 177.694 -1.890 RESID 11 (M): CA 55.487 55.487 53.543 1.944 RESID 11 (M): CB 32.712 32.712 33.954 -1.242 RESID 11 (M): H 8.210 8.210 8.794 -0.584 RESID 12 (I): N 122.708 122.708 117.032 5.676 RESID 12 (I): HA 4.173 4.173 4.300 -0.127 RESID 12 (I): C 175.916 175.916 174.680 1.236 RESID 12 (I): CA 60.878 60.878 62.037 -1.159 RESID 12 (I): CB 38.534 38.534 37.012 1.522 RESID 12 (I): H 8.236 8.236 8.552 -0.316 RESID 13 (R): N 125.079 125.079 116.053 9.026 RESID 13 (R): HA 4.472 4.472 4.583 -0.111 RESID 13 (R): C 175.573 175.573 176.512 -0.939 RESID 13 (R): CA 55.645 55.645 55.894 -0.249 RESID 13 (R): CB 31.256 31.256 31.154 0.102 RESID 13 (R): H 8.386 8.386 7.855 0.531 RESID 14 (S): N 117.250 117.250 116.185 1.065 RESID 14 (S): HA 4.441 4.441 4.495 -0.054 RESID 14 (S): C 174.090 174.090 174.369 -0.279 RESID 14 (S): CA 58.062 58.062 59.388 -1.326 RESID 14 (S): CB 63.638 63.638 62.955 0.683 RESID 14 (S): H 8.386 8.386 7.745 0.641 RESID 15 (R): N 123.266 123.266 121.568 1.698 RESID 15 (R): HA 4.651 4.651 4.623 0.028 RESID 15 (R): C 174.913 174.913 174.417 0.496 RESID 15 (R): CA 54.960 54.960 54.273 0.687 RESID 15 (R): CB 31.574 31.574 32.417 -0.843 RESID 15 (R): H 8.721 8.721 7.607 1.114 RESID 16 (K): N 120.105 120.105 120.838 -0.733 RESID 16 (K): HA 5.315 5.315 5.159 0.156 RESID 16 (K): C 175.755 175.755 175.573 0.182 RESID 16 (K): CA 54.926 54.926 54.812 0.114 RESID 16 (K): CB 36.741 36.741 36.177 0.564 RESID 16 (K): H 8.406 8.406 8.631 -0.225 RESID 17 (A): N 118.564 118.564 121.283 -2.719 RESID 17 (A): HA 5.256 5.256 5.261 -0.005 RESID 17 (A): C 173.884 173.884 175.090 -1.206 RESID 17 (A): CA 50.673 50.673 50.870 -0.197 RESID 17 (A): CB 23.580 23.580 23.211 0.369 RESID 17 (A): H 8.310 8.310 8.408 -0.098 RESID 18 (R): N 119.872 119.872 123.126 -3.254 RESID 18 (R): HA 5.755 5.755 5.184 0.571 RESID 18 (R): C 176.196 176.196 175.696 0.500 RESID 18 (R): CA 53.023 53.023 53.774 -0.751 RESID 18 (R): CB 34.603 34.603 33.483 1.120 RESID 18 (R): H 9.008 9.008 8.588 0.420 RESID 19 (A): N 127.577 127.577 131.153 -3.576 RESID 19 (A): HA 4.828 4.828 4.548 0.280 RESID 19 (A): C 178.887 178.887 177.454 1.433 RESID 19 (A): CA 53.215 53.215 52.488 0.727 RESID 19 (A): CB 21.164 21.164 19.059 2.105 RESID 19 (A): H 9.456 9.456 8.797 0.659 RESID 20 (V): N 120.989 120.989 121.740 -0.751 RESID 20 (V): HA 4.233 4.233 4.210 0.023 RESID 20 (V): C 173.478 173.478 175.254 -1.776 RESID 20 (V): CA 61.659 61.659 63.048 -1.389 RESID 20 (V): CB 32.406 32.406 32.124 0.282 RESID 20 (V): H 9.261 9.261 8.489 0.772 RESID 21 (Y): N 120.793 120.793 120.542 0.251 RESID 21 (Y): HA 4.917 4.917 4.926 -0.009 RESID 21 (Y): C 171.768 171.768 173.370 -1.602 RESID 21 (Y): CA 54.783 54.783 55.242 -0.459 RESID 21 (Y): CB 41.028 41.028 39.320 1.708 RESID 21 (Y): H 7.740 7.740 7.969 -0.229 RESID 22 (P): HA 4.569 4.569 4.643 -0.074 RESID 22 (P): C 175.447 175.447 175.239 0.208 RESID 22 (P): CA 61.784 61.784 62.075 -0.291 RESID 22 (P): CB 32.301 32.301 33.077 -0.776 RESID 23 (C): N 117.584 117.584 120.428 -2.844 RESID 23 (C): HA 4.369 4.369 4.604 -0.235 RESID 23 (C): C 173.409 173.409 173.653 -0.244 RESID 23 (C): CA 58.325 58.325 56.754 1.571 RESID 23 (C): CB 30.008 30.008 29.515 0.493 RESID 23 (C): H 8.265 8.265 8.128 0.137 RESID 24 (E): N 131.184 131.184 129.056 2.128 RESID 24 (E): HA 4.539 4.539 4.431 0.108 RESID 24 (E): C 174.814 174.814 175.112 -0.298 RESID 24 (E): CA 54.416 54.416 55.172 -0.756 RESID 24 (E): CB 30.172 30.172 28.285 1.887 RESID 24 (E): H 8.594 8.594 8.689 -0.095 RESID 25 (A): N 128.937 128.937 125.883 3.054 RESID 25 (A): HA 4.180 4.180 4.246 -0.066 RESID 25 (A): C 178.154 178.154 177.467 0.687 RESID 25 (A): CA 52.809 52.809 52.645 0.164 RESID 25 (A): CB 20.779 20.779 19.706 1.073 RESID 25 (A): H 8.555 8.555 7.781 0.774 RESID 26 (E): N 119.582 119.582 122.369 -2.787 RESID 26 (E): HA 4.268 4.268 4.286 -0.018 RESID 26 (E): C 175.916 175.916 177.007 -1.091 RESID 26 (E): CA 56.345 56.345 57.048 -0.703 RESID 26 (E): CB 31.091 31.091 30.554 0.537 RESID 26 (E): H 8.613 8.613 8.712 -0.099 RESID 27 (H): N 115.533 115.533 118.850 -3.317 RESID 27 (H): C 175.986 175.986 176.120 -0.134 RESID 27 (H): CA 54.711 54.711 55.145 -0.434 RESID 27 (H): CB 32.077 32.077 31.977 0.100 RESID 27 (H): H 7.418 7.418 8.354 -0.936 RESID 28 (S): HA 4.255 4.255 4.380 -0.125 RESID 28 (S): C 174.619 174.619 175.779 -1.160 RESID 28 (S): CA 60.985 60.985 60.722 0.263 RESID 28 (S): CB 62.890 62.890 63.361 -0.471 RESID 29 (S): N 114.287 114.287 115.880 -1.593 RESID 29 (S): HA 4.405 4.405 4.267 0.138 RESID 29 (S): C 174.305 174.305 175.168 -0.863 RESID 29 (S): CA 58.564 58.564 60.066 -1.502 RESID 29 (S): CB 62.953 62.953 63.188 -0.235 RESID 29 (S): H 8.207 8.207 8.672 -0.465 RESID 30 (E): N 122.312 122.312 121.025 1.287 RESID 30 (E): HA 4.690 4.690 4.652 0.038 RESID 30 (E): C 175.373 175.373 175.286 0.087 RESID 30 (E): CA 54.894 54.894 55.572 -0.678 RESID 30 (E): CB 31.495 31.495 31.498 -0.003 RESID 30 (E): H 7.798 7.798 7.445 0.353 RESID 31 (L): N 118.829 118.829 119.854 -1.025 RESID 31 (L): HA 4.686 4.686 4.909 -0.223 RESID 31 (L): C 177.013 177.013 175.686 1.327 RESID 31 (L): CA 54.627 54.627 53.739 0.888 RESID 31 (L): CB 43.640 43.640 44.599 -0.959 RESID 31 (L): H 8.084 8.084 8.594 -0.510 RESID 32 (S): N 115.422 115.422 119.676 -4.254 RESID 32 (S): HA 4.863 4.863 4.843 0.020 RESID 32 (S): C 173.966 173.966 174.122 -0.156 RESID 32 (S): CA 57.745 57.745 57.737 0.008 RESID 32 (S): CB 64.735 64.735 63.825 0.910 RESID 32 (S): H 8.054 8.054 8.667 -0.613 RESID 33 (F): N 116.920 116.920 123.227 -6.307 RESID 33 (F): HA 4.889 4.889 5.057 -0.168 RESID 33 (F): C 173.660 173.660 173.158 0.502 RESID 33 (F): CA 56.261 56.261 56.926 -0.665 RESID 33 (F): CB 39.272 39.272 40.940 -1.668 RESID 33 (F): H 8.697 8.697 8.596 0.101 RESID 34 (E): N 119.852 119.852 119.410 0.442 RESID 34 (E): HA 4.622 4.622 4.840 -0.218 RESID 34 (E): C 176.044 176.044 176.013 0.031 RESID 34 (E): CA 53.759 53.759 54.073 -0.314 RESID 34 (E): CB 31.878 31.878 32.789 -0.911 RESID 34 (E): H 8.616 8.616 8.731 -0.115 RESID 35 (I): N 118.386 118.386 121.273 -2.887 RESID 35 (I): HA 3.173 3.173 3.828 -0.655 RESID 35 (I): C 177.205 177.205 177.299 -0.094 RESID 35 (I): CA 64.926 64.926 63.281 1.645 RESID 35 (I): CB 38.013 38.013 36.686 1.327 RESID 35 (I): H 8.428 8.428 8.675 -0.247 RESID 36 (G): N 114.528 114.528 116.120 -1.592 RESID 36 (G): C 173.669 173.669 173.982 -0.313 RESID 36 (G): CA 44.601 44.601 44.661 -0.060 RESID 36 (G): H 8.568 8.568 8.682 -0.114 RESID 37 (A): N 123.910 123.910 125.685 -1.775 RESID 37 (A): HA 3.975 3.975 4.033 -0.058 RESID 37 (A): C 175.106 175.106 176.709 -1.603 RESID 37 (A): CA 53.061 53.061 52.718 0.343 RESID 37 (A): CB 19.337 19.337 18.782 0.555 RESID 37 (A): H 7.564 7.564 7.620 -0.056 RESID 38 (I): N 120.298 120.298 123.756 -3.458 RESID 38 (I): HA 4.867 4.867 4.605 0.262 RESID 38 (I): C 174.910 174.910 175.245 -0.335 RESID 38 (I): CA 58.050 58.050 59.375 -1.325 RESID 38 (I): CB 38.080 38.080 37.719 0.361 RESID 38 (I): H 7.843 7.843 7.857 -0.014 RESID 39 (F): N 124.481 124.481 125.253 -0.772 RESID 39 (F): HA 4.889 4.889 5.398 -0.509 RESID 39 (F): C 175.106 175.106 175.320 -0.214 RESID 39 (F): CA 55.542 55.542 55.871 -0.329 RESID 39 (F): CB 42.173 42.173 42.470 -0.297 RESID 39 (F): H 8.884 8.884 8.748 0.136 RESID 40 (E): N 117.747 117.747 120.874 -3.127 RESID 40 (E): HA 4.788 4.788 4.723 0.065 RESID 40 (E): C 175.797 175.797 175.842 -0.045 RESID 40 (E): CA 53.945 53.945 55.319 -1.374 RESID 40 (E): CB 32.928 32.928 33.162 -0.234 RESID 40 (E): H 9.047 9.047 8.358 0.689 RESID 41 (D): N 120.461 120.461 120.769 -0.308 RESID 41 (D): HA 4.331 4.331 4.497 -0.166 RESID 41 (D): C 175.720 175.720 175.925 -0.205 RESID 41 (D): CA 54.842 54.842 55.150 -0.308 RESID 41 (D): CB 39.241 39.241 40.360 -1.119 RESID 41 (D): H 8.875 8.875 8.886 -0.011 RESID 42 (V): N 120.471 120.471 119.682 0.789 RESID 42 (V): HA 4.788 4.788 4.017 0.771 RESID 42 (V): C 176.652 176.652 175.177 1.475 RESID 42 (V): CA 62.583 62.583 63.682 -1.099 RESID 42 (V): CB 31.408 31.408 31.260 0.148 RESID 42 (V): H 8.932 8.932 7.754 1.178 RESID 43 (Q): N 124.450 124.450 125.402 -0.952 RESID 43 (Q): HA 4.859 4.859 4.876 -0.017 RESID 43 (Q): C 174.928 174.928 175.697 -0.769 RESID 43 (Q): CA 53.436 53.436 53.775 -0.339 RESID 43 (Q): CB 33.482 33.482 32.917 0.565 RESID 43 (Q): H 9.057 9.057 8.765 0.292 RESID 44 (T): N 116.345 116.345 117.144 -0.799 RESID 44 (T): HA 4.149 4.149 4.404 -0.255 RESID 44 (T): C 174.138 174.138 174.940 -0.802 RESID 44 (T): CA 64.288 64.288 63.540 0.748 RESID 44 (T): CB 69.164 69.164 69.185 -0.021 RESID 44 (T): H 8.640 8.640 8.626 0.014 RESID 45 (S): N 119.635 119.635 120.761 -1.126 RESID 45 (S): HA 4.670 4.670 4.883 -0.213 RESID 45 (S): C 174.304 174.304 175.164 -0.860 RESID 45 (S): CA 57.064 57.064 57.003 0.061 RESID 45 (S): CB 65.275 65.275 64.779 0.495 RESID 45 (S): H 7.971 7.971 7.976 -0.005 RESID 46 (R): N 120.482 120.482 119.316 1.166 RESID 46 (R): HA 4.170 4.170 4.519 -0.349 RESID 46 (R): C 176.486 176.486 176.359 0.127 RESID 46 (R): CA 57.675 57.675 56.984 0.691 RESID 46 (R): CB 30.019 30.019 31.001 -0.982 RESID 46 (R): H 8.491 8.491 8.520 -0.029 RESID 47 (E): N 121.489 121.489 121.424 0.065 RESID 47 (E): HA 4.820 4.820 4.718 0.102 RESID 47 (E): C 173.926 173.926 174.540 -0.614 RESID 47 (E): CA 52.716 52.716 53.484 -0.768 RESID 47 (E): CB 30.039 30.039 30.028 0.011 RESID 47 (E): H 8.530 8.530 7.794 0.736 RESID 48 (P): HA 4.363 4.363 4.392 -0.029 RESID 48 (P): C 177.954 177.954 177.084 0.870 RESID 48 (P): CA 63.672 63.672 64.037 -0.365 RESID 48 (P): CB 31.798 31.798 31.747 0.051 RESID 49 (G): N 110.220 110.220 110.564 -0.344 RESID 49 (G): C 174.196 174.196 173.650 0.546 RESID 49 (G): CA 44.965 44.965 44.645 0.320 RESID 49 (G): H 8.660 8.660 8.487 0.173 RESID 50 (W): N 120.527 120.527 120.844 -0.317 RESID 50 (W): HA 5.098 5.098 5.533 -0.435 RESID 50 (W): C 175.686 175.686 175.868 -0.182 RESID 50 (W): CA 56.460 56.460 56.140 0.320 RESID 50 (W): CB 31.745 31.745 31.751 -0.006 RESID 50 (W): H 8.025 8.025 7.744 0.281 RESID 51 (L): N 123.575 123.575 119.709 3.866 RESID 51 (L): HA 4.966 4.966 4.901 0.065 RESID 51 (L): C 175.162 175.162 175.375 -0.213 RESID 51 (L): CA 52.643 52.643 53.651 -1.008 RESID 51 (L): CB 44.214 44.214 46.610 -2.396 RESID 51 (L): H 9.635 9.635 9.180 0.455 RESID 52 (E): N 119.825 119.825 119.865 -0.040 RESID 52 (E): HA 5.180 5.180 5.496 -0.316 RESID 52 (E): C 175.082 175.082 175.998 -0.916 RESID 52 (E): CA 54.693 54.693 54.862 -0.169 RESID 52 (E): CB 32.735 32.735 32.835 -0.100 RESID 52 (E): H 9.144 9.144 8.617 0.527 RESID 53 (G): N 106.528 106.528 111.510 -4.982 RESID 53 (G): C 170.278 170.278 172.893 -2.615 RESID 53 (G): CA 45.500 45.500 44.977 0.523 RESID 53 (G): H 8.500 8.500 8.066 0.434 RESID 54 (T): N 115.540 115.540 117.235 -1.695 RESID 54 (T): HA 5.334 5.334 5.116 0.218 RESID 54 (T): C 173.549 173.549 173.223 0.326 RESID 54 (T): CA 61.186 61.186 62.309 -1.123 RESID 54 (T): CB 69.935 69.935 70.082 -0.147 RESID 54 (T): H 9.085 9.085 8.657 0.428 RESID 55 (L): N 128.613 128.613 128.877 -0.264 RESID 55 (L): HA 4.842 4.842 4.812 0.030 RESID 55 (L): C 176.045 176.045 176.505 -0.460 RESID 55 (L): CA 53.387 53.387 53.696 -0.308 RESID 55 (L): CB 45.579 45.579 44.538 1.041 RESID 55 (L): H 9.368 9.368 8.474 0.894 RESID 56 (N): N 128.674 128.674 124.008 4.666 RESID 56 (N): HA 4.403 4.403 4.345 0.058 RESID 56 (N): C 175.457 175.457 175.602 -0.145 RESID 56 (N): CA 54.126 54.126 55.425 -1.299 RESID 56 (N): CB 37.291 37.291 37.687 -0.396 RESID 56 (N): H 9.670 9.670 9.184 0.486 RESID 57 (G): N 102.683 102.683 107.178 -4.495 RESID 57 (G): C 173.175 173.175 172.585 0.590 RESID 57 (G): CA 45.263 45.263 45.212 0.051 RESID 57 (G): H 8.441 8.441 8.403 0.038 RESID 58 (K): N 122.749 122.749 121.383 1.366 RESID 58 (K): HA 4.621 4.621 4.660 -0.039 RESID 58 (K): C 173.237 173.237 174.910 -1.673 RESID 58 (K): CA 54.962 54.962 55.028 -0.066 RESID 58 (K): CB 34.303 34.303 35.670 -1.367 RESID 58 (K): H 7.847 7.847 7.770 0.077 RESID 59 (R): N 127.435 127.435 127.898 -0.463 RESID 59 (R): HA 5.417 5.417 5.307 0.110 RESID 59 (R): C 176.486 176.486 175.656 0.830 RESID 59 (R): CA 54.079 54.079 55.964 -1.885 RESID 59 (R): CB 31.815 31.815 31.520 0.295 RESID 59 (R): H 8.741 8.741 8.730 0.011 RESID 60 (G): N 112.447 112.447 111.532 0.915 RESID 60 (G): C 170.709 170.709 172.445 -1.736 RESID 60 (G): CA 45.648 45.648 44.761 0.887 RESID 60 (G): H 8.745 8.745 8.037 0.708 RESID 61 (L): N 117.631 117.631 121.595 -3.964 RESID 61 (L): HA 5.330 5.330 4.833 0.497 RESID 61 (L): C 178.461 178.461 176.554 1.907 RESID 61 (L): CA 54.784 54.784 55.497 -0.713 RESID 61 (L): CB 44.075 44.075 42.474 1.601 RESID 61 (L): H 8.527 8.527 8.031 0.496 RESID 62 (I): N 121.463 121.463 124.534 -3.071 RESID 62 (I): HA 4.899 4.899 4.882 0.017 RESID 62 (I): C 172.776 172.776 173.784 -1.008 RESID 62 (I): CA 58.089 58.089 58.056 0.033 RESID 62 (I): CB 43.821 43.821 40.784 3.037 RESID 62 (I): H 9.387 9.387 9.214 0.173 RESID 63 (P): HA 3.610 3.610 3.961 -0.350 RESID 63 (P): C 179.007 179.007 177.124 1.883 RESID 63 (P): CA 62.475 62.475 62.347 0.128 RESID 63 (P): CB 30.637 30.637 30.778 -0.141 RESID 64 (Q): N 124.254 124.254 126.530 -2.276 RESID 64 (Q): HA 3.624 3.624 3.821 -0.197 RESID 64 (Q): C 176.210 176.210 177.758 -1.548 RESID 64 (Q): CA 58.984 58.984 59.080 -0.096 RESID 64 (Q): CB 28.212 28.212 28.604 -0.392 RESID 64 (Q): H 8.045 8.045 8.294 -0.249 RESID 65 (N): N 111.289 111.289 118.098 -6.809 RESID 65 (N): HA 4.722 4.722 4.593 0.129 RESID 65 (N): C 175.720 175.720 176.626 -0.906 RESID 65 (N): CA 53.734 53.734 55.598 -1.864 RESID 65 (N): CB 36.735 36.735 38.190 -1.455 RESID 65 (N): H 8.543 8.543 8.412 0.131 RESID 66 (Y): N 118.333 118.333 115.389 2.944 RESID 66 (Y): HA 4.906 4.906 4.994 -0.088 RESID 66 (Y): C 175.641 175.641 175.089 0.552 RESID 66 (Y): CA 57.121 57.121 55.981 1.140 RESID 66 (Y): CB 37.682 37.682 38.811 -1.129 RESID 66 (Y): H 7.919 7.919 7.716 0.203 RESID 67 (V): N 108.796 108.796 110.906 -2.110 RESID 67 (V): HA 5.441 5.441 4.834 0.607 RESID 67 (V): C 173.714 173.714 174.484 -0.770 RESID 67 (V): CA 57.990 57.990 59.097 -1.107 RESID 67 (V): CB 35.467 35.467 35.077 0.390 RESID 67 (V): H 7.341 7.341 7.287 0.054 RESID 68 (K): N 120.974 120.974 124.661 -3.687 RESID 68 (K): HA 4.692 4.692 4.621 0.071 RESID 68 (K): C 175.962 175.962 175.635 0.327 RESID 68 (K): CA 54.108 54.108 54.477 -0.369 RESID 68 (K): CB 35.051 35.051 34.590 0.461 RESID 68 (K): H 8.907 8.907 8.328 0.579 RESID 69 (L): N 126.343 126.343 128.428 -2.085 RESID 69 (L): HA 4.392 4.392 4.494 -0.102 RESID 69 (L): C 176.293 176.293 177.261 -0.968 RESID 69 (L): CA 55.627 55.627 54.846 0.781 RESID 69 (L): CB 41.278 41.278 41.258 0.020 RESID 69 (L): H 8.791 8.791 8.669 0.122 N HA C CA CB H RESID 9 (S): ----- -0.052 ----- -0.295 0.254 ----- RESID 10 (H): ----- -0.220 0.344 0.985 -0.018 ----- RESID 11 (M): -1.447 -0.204 -1.890 1.944 -1.242 -0.584 RESID 12 (I): 5.676 -0.127 1.236 -1.159 1.522 -0.316 RESID 13 (R): 9.026 -0.111 -0.939 -0.249 0.102 0.531 RESID 14 (S): 1.065 -0.054 -0.279 -1.326 0.683 0.641 RESID 15 (R): 1.698 0.028 0.496 0.687 -0.843 1.114 RESID 16 (K): -0.733 0.156 0.182 0.114 0.564 -0.225 RESID 17 (A): -2.719 -0.005 -1.206 -0.197 0.369 -0.098 RESID 18 (R): -3.254 0.571 0.500 -0.751 1.120 0.420 RESID 19 (A): -3.576 0.280 1.433 0.727 2.105 0.659 RESID 20 (V): -0.751 0.023 -1.776 -1.389 0.282 0.772 RESID 21 (Y): 0.251 -0.009 -1.602 -0.459 1.708 -0.229 RESID 22 (P): ----- -0.074 0.208 -0.291 -0.776 ----- RESID 23 (C): -2.844 -0.235 -0.244 1.571 0.493 0.137 RESID 24 (E): 2.128 0.108 -0.298 -0.756 1.887 -0.095 RESID 25 (A): 3.054 -0.066 0.687 0.164 1.073 0.774 RESID 26 (E): -2.787 -0.018 -1.091 -0.703 0.537 -0.099 RESID 27 (H): -3.317 ----- -0.134 -0.434 0.100 -0.936 RESID 28 (S): ----- -0.125 -1.160 0.263 -0.471 ----- RESID 29 (S): -1.593 0.138 -0.863 -1.502 -0.235 -0.465 RESID 30 (E): 1.287 0.038 0.087 -0.678 -0.003 0.353 RESID 31 (L): -1.025 -0.223 1.327 0.888 -0.959 -0.510 RESID 32 (S): -4.254 0.020 -0.156 0.008 0.910 -0.613 RESID 33 (F): -6.307 -0.168 0.502 -0.665 -1.668 0.101 RESID 34 (E): 0.442 -0.218 0.031 -0.314 -0.911 -0.115 RESID 35 (I): -2.887 -0.655 -0.094 1.645 1.327 -0.247 RESID 36 (G): -1.592 ----- -0.313 -0.060 ----- -0.114 RESID 37 (A): -1.775 -0.058 -1.603 0.343 0.555 -0.056 RESID 38 (I): -3.458 0.262 -0.335 -1.325 0.361 -0.014 RESID 39 (F): -0.772 -0.509 -0.214 -0.329 -0.297 0.136 RESID 40 (E): -3.127 0.065 -0.045 -1.374 -0.234 0.689 RESID 41 (D): -0.308 -0.166 -0.205 -0.308 -1.119 -0.011 RESID 42 (V): 0.789 0.771 1.475 -1.099 0.148 1.178 RESID 43 (Q): -0.952 -0.017 -0.769 -0.339 0.565 0.292 RESID 44 (T): -0.799 -0.255 -0.802 0.748 -0.021 0.014 RESID 45 (S): -1.126 -0.213 -0.860 0.061 0.495 -0.005 RESID 46 (R): 1.166 -0.349 0.127 0.691 -0.982 -0.029 RESID 47 (E): 0.065 0.102 -0.614 -0.768 0.011 0.736 RESID 48 (P): ----- -0.029 0.870 -0.365 0.051 ----- RESID 49 (G): -0.344 ----- 0.546 0.320 ----- 0.173 RESID 50 (W): -0.317 -0.435 -0.182 0.320 -0.006 0.281 RESID 51 (L): 3.866 0.065 -0.213 -1.008 -2.396 0.455 RESID 52 (E): -0.040 -0.316 -0.916 -0.169 -0.100 0.527 RESID 53 (G): -4.982 ----- -2.615 0.523 ----- 0.434 RESID 54 (T): -1.695 0.218 0.326 -1.123 -0.147 0.428 RESID 55 (L): -0.264 0.030 -0.460 -0.308 1.041 0.894 RESID 56 (N): 4.666 0.058 -0.145 -1.299 -0.396 0.486 RESID 57 (G): -4.495 ----- 0.590 0.051 ----- 0.038 RESID 58 (K): 1.366 -0.039 -1.673 -0.066 -1.367 0.077 RESID 59 (R): -0.463 0.110 0.830 -1.885 0.295 0.011 RESID 60 (G): 0.915 ----- -1.736 0.887 ----- 0.708 RESID 61 (L): -3.964 0.497 1.907 -0.713 1.601 0.496 RESID 62 (I): -3.071 0.017 -1.008 0.033 3.037 0.173 RESID 63 (P): ----- -0.350 1.883 0.128 -0.141 ----- RESID 64 (Q): -2.276 -0.197 -1.548 -0.096 -0.392 -0.249 RESID 65 (N): -6.809 0.129 -0.906 -1.864 -1.455 0.131 RESID 66 (Y): 2.944 -0.088 0.552 1.140 -1.129 0.203 RESID 67 (V): -2.110 0.607 -0.770 -1.107 0.390 0.054 RESID 68 (K): -3.687 0.071 0.327 -0.369 0.461 0.579 RESID 69 (L): -2.085 -0.102 -0.968 0.781 0.020 0.122 DATA CS_STAT_INFO N RMS: 3.019 ppm Count: 56 Average Difference: 0.774 +/- 2.945 ppm DATA CS_STAT_INFO HA RMS: 0.325 ppm Count: 67 Average Difference: 0.043 +/- 0.324 ppm DATA CS_STAT_INFO C RMS: 0.989 ppm Count: 60 Average Difference: 0.236 +/- 0.969 ppm DATA CS_STAT_INFO CA RMS: 0.883 ppm Count: 62 Average Difference: 0.222 +/- 0.861 ppm DATA CS_STAT_INFO CB RMS: 0.996 ppm Count: 56 Average Difference: -0.121 +/- 0.998 ppm DATA CS_STAT_INFO HN RMS: 0.464 ppm Count: 56 Average Difference: -0.172 +/- 0.435 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (G): N 113.935 113.935 110.198 3.737 RESID 2 (G): CA 43.362 43.362 44.959 -1.597 RESID 2 (G): H 8.251 8.251 8.324 -0.073 RESID 9 (S): HA 4.375 4.375 4.198 0.177 RESID 9 (S): CA 58.422 58.422 60.197 -1.774 RESID 9 (S): CB 63.552 63.552 63.662 -0.110 RESID 10 (H): HA 4.622 4.622 4.598 0.024 RESID 10 (H): C 174.853 174.853 173.703 1.150 RESID 10 (H): CA 55.967 55.967 54.887 1.080 RESID 10 (H): CB 30.242 30.242 29.872 0.370 RESID 11 (M): N 121.242 121.242 123.421 -2.179 RESID 11 (M): HA 4.432 4.432 4.407 0.025 RESID 11 (M): C 175.804 175.804 175.969 -0.165 RESID 11 (M): CA 55.487 55.487 56.217 -0.730 RESID 11 (M): CB 32.712 32.712 33.004 -0.292 RESID 11 (M): H 8.210 8.210 7.959 0.251 RESID 12 (I): N 122.708 122.708 123.139 -0.431 RESID 12 (I): HA 4.173 4.173 4.459 -0.286 RESID 12 (I): C 175.916 175.916 176.001 -0.085 RESID 12 (I): CA 60.878 60.878 59.978 0.900 RESID 12 (I): CB 38.534 38.534 38.763 -0.229 RESID 12 (I): H 8.236 8.236 8.322 -0.086 RESID 13 (R): N 125.079 125.079 125.639 -0.560 RESID 13 (R): HA 4.472 4.472 3.890 0.582 RESID 13 (R): C 175.573 175.573 175.729 -0.156 RESID 13 (R): CA 55.645 55.645 56.708 -1.062 RESID 13 (R): CB 31.256 31.256 30.137 1.119 RESID 13 (R): H 8.386 8.386 8.554 -0.168 RESID 14 (S): N 117.250 117.250 112.981 4.269 RESID 14 (S): HA 4.441 4.441 4.120 0.321 RESID 14 (S): C 174.090 174.090 173.543 0.547 RESID 14 (S): CA 58.062 58.062 59.473 -1.411 RESID 14 (S): CB 63.638 63.638 62.532 1.106 RESID 14 (S): H 8.386 8.386 8.816 -0.430 RESID 15 (R): N 123.266 123.266 119.354 3.912 RESID 15 (R): HA 4.651 4.651 4.340 0.311 RESID 15 (R): C 174.913 174.913 176.791 -1.878 RESID 15 (R): CA 54.960 54.960 55.133 -0.173 RESID 15 (R): CB 31.574 31.574 31.246 0.328 RESID 15 (R): H 8.721 8.721 8.035 0.686 RESID 16 (K): N 120.105 120.105 120.140 -0.035 RESID 16 (K): HA 5.315 5.315 5.329 -0.014 RESID 16 (K): C 175.755 175.755 175.789 -0.034 RESID 16 (K): CA 54.926 54.926 54.730 0.196 RESID 16 (K): CB 36.741 36.741 35.780 0.961 RESID 16 (K): H 8.406 8.406 8.066 0.340 RESID 17 (A): N 118.564 118.564 120.874 -2.310 RESID 17 (A): HA 5.256 5.256 5.088 0.168 RESID 17 (A): C 173.884 173.884 175.194 -1.310 RESID 17 (A): CA 50.673 50.673 51.008 -0.335 RESID 17 (A): CB 23.580 23.580 23.192 0.388 RESID 17 (A): H 8.310 8.310 8.364 -0.054 RESID 18 (R): N 119.872 119.872 122.112 -2.240 RESID 18 (R): HA 5.755 5.755 5.109 0.646 RESID 18 (R): C 176.196 176.196 175.470 0.726 RESID 18 (R): CA 53.023 53.023 54.150 -1.127 RESID 18 (R): CB 34.603 34.603 33.780 0.823 RESID 18 (R): H 9.008 9.008 8.545 0.463 RESID 19 (A): N 127.577 127.577 131.013 -3.436 RESID 19 (A): HA 4.828 4.828 4.543 0.285 RESID 19 (A): C 178.887 178.887 177.694 1.193 RESID 19 (A): CA 53.215 53.215 52.587 0.629 RESID 19 (A): CB 21.164 21.164 19.107 2.057 RESID 19 (A): H 9.456 9.456 8.810 0.646 RESID 20 (V): N 120.989 120.989 121.697 -0.708 RESID 20 (V): HA 4.233 4.233 4.222 0.011 RESID 20 (V): C 173.478 173.478 175.158 -1.680 RESID 20 (V): CA 61.659 61.659 62.941 -1.282 RESID 20 (V): CB 32.406 32.406 32.100 0.306 RESID 20 (V): H 9.261 9.261 8.377 0.884 RESID 21 (Y): N 120.793 120.793 120.051 0.742 RESID 21 (Y): HA 4.917 4.917 4.943 -0.026 RESID 21 (Y): C 171.768 171.768 173.819 -2.051 RESID 21 (Y): CA 54.783 54.783 55.281 -0.498 RESID 21 (Y): CB 41.028 41.028 39.452 1.576 RESID 21 (Y): H 7.740 7.740 8.126 -0.386 RESID 22 (P): HA 4.569 4.569 4.599 -0.030 RESID 22 (P): C 175.447 175.447 175.104 0.343 RESID 22 (P): CA 61.784 61.784 62.291 -0.506 RESID 22 (P): CB 32.301 32.301 33.164 -0.863 RESID 23 (C): N 117.584 117.584 119.399 -1.815 RESID 23 (C): HA 4.369 4.369 4.528 -0.159 RESID 23 (C): C 173.409 173.409 173.205 0.204 RESID 23 (C): CA 58.325 58.325 57.900 0.425 RESID 23 (C): CB 30.008 30.008 29.448 0.560 RESID 23 (C): H 8.265 8.265 8.434 -0.169 RESID 24 (E): N 131.184 131.184 128.781 2.403 RESID 24 (E): HA 4.539 4.539 4.458 0.081 RESID 24 (E): C 174.814 174.814 175.388 -0.574 RESID 24 (E): CA 54.416 54.416 55.443 -1.026 RESID 24 (E): CB 30.172 30.172 28.822 1.350 RESID 24 (E): H 8.594 8.594 8.516 0.078 RESID 25 (A): N 128.937 128.937 128.157 0.780 RESID 25 (A): HA 4.180 4.180 4.295 -0.115 RESID 25 (A): C 178.154 178.154 178.022 0.132 RESID 25 (A): CA 52.809 52.809 52.418 0.391 RESID 25 (A): CB 20.779 20.779 19.674 1.105 RESID 25 (A): H 8.555 8.555 7.994 0.561 RESID 26 (E): N 119.582 119.582 123.546 -3.964 RESID 26 (E): HA 4.268 4.268 4.336 -0.068 RESID 26 (E): C 175.916 175.916 176.708 -0.792 RESID 26 (E): CA 56.345 56.345 56.694 -0.349 RESID 26 (E): CB 31.091 31.091 30.800 0.291 RESID 26 (E): H 8.613 8.613 9.152 -0.539 RESID 27 (H): N 115.533 115.533 120.002 -4.469 RESID 27 (H): C 175.986 175.986 175.476 0.510 RESID 27 (H): CA 54.711 54.711 54.539 0.172 RESID 27 (H): CB 32.077 32.077 32.759 -0.682 RESID 27 (H): H 7.418 7.418 8.190 -0.772 RESID 28 (S): HA 4.255 4.255 4.275 -0.020 RESID 28 (S): C 174.619 174.619 175.504 -0.885 RESID 28 (S): CA 60.985 60.985 60.491 0.494 RESID 28 (S): CB 62.890 62.890 62.880 0.010 RESID 29 (S): N 114.287 114.287 116.679 -2.392 RESID 29 (S): HA 4.405 4.405 4.322 0.083 RESID 29 (S): C 174.305 174.305 174.791 -0.486 RESID 29 (S): CA 58.564 58.564 60.696 -2.132 RESID 29 (S): CB 62.953 62.953 63.556 -0.603 RESID 29 (S): H 8.207 8.207 8.055 0.152 RESID 30 (E): N 122.312 122.312 120.573 1.739 RESID 30 (E): HA 4.690 4.690 4.595 0.095 RESID 30 (E): C 175.373 175.373 176.323 -0.950 RESID 30 (E): CA 54.894 54.894 56.564 -1.670 RESID 30 (E): CB 31.495 31.495 30.497 0.998 RESID 30 (E): H 7.798 7.798 8.099 -0.301 RESID 31 (L): N 118.829 118.829 124.408 -5.579 RESID 31 (L): HA 4.686 4.686 4.768 -0.082 RESID 31 (L): C 177.013 177.013 176.431 0.582 RESID 31 (L): CA 54.627 54.627 54.419 0.208 RESID 31 (L): CB 43.640 43.640 43.611 0.029 RESID 31 (L): H 8.084 8.084 8.925 -0.841 RESID 32 (S): N 115.422 115.422 118.733 -3.311 RESID 32 (S): HA 4.863 4.863 5.280 -0.417 RESID 32 (S): C 173.966 173.966 174.300 -0.334 RESID 32 (S): CA 57.745 57.745 57.593 0.152 RESID 32 (S): CB 64.735 64.735 64.114 0.621 RESID 32 (S): H 8.054 8.054 8.804 -0.750 RESID 33 (F): N 116.920 116.920 122.558 -5.638 RESID 33 (F): HA 4.889 4.889 5.035 -0.146 RESID 33 (F): C 173.660 173.660 173.055 0.605 RESID 33 (F): CA 56.261 56.261 56.880 -0.619 RESID 33 (F): CB 39.272 39.272 40.227 -0.955 RESID 33 (F): H 8.697 8.697 8.490 0.207 RESID 34 (E): N 119.852 119.852 118.553 1.299 RESID 34 (E): HA 4.622 4.622 4.855 -0.233 RESID 34 (E): C 176.044 176.044 175.403 0.641 RESID 34 (E): CA 53.759 53.759 54.149 -0.390 RESID 34 (E): CB 31.878 31.878 32.835 -0.957 RESID 34 (E): H 8.616 8.616 8.856 -0.240 RESID 35 (I): N 118.386 118.386 121.314 -2.928 RESID 35 (I): HA 3.173 3.173 3.875 -0.702 RESID 35 (I): C 177.205 177.205 177.219 -0.014 RESID 35 (I): CA 64.926 64.926 63.324 1.602 RESID 35 (I): CB 38.013 38.013 36.605 1.408 RESID 35 (I): H 8.428 8.428 8.685 -0.257 RESID 36 (G): N 114.528 114.528 115.813 -1.285 RESID 36 (G): C 173.669 173.669 173.990 -0.321 RESID 36 (G): CA 44.601 44.601 44.667 -0.066 RESID 36 (G): H 8.568 8.568 8.646 -0.078 RESID 37 (A): N 123.910 123.910 125.655 -1.745 RESID 37 (A): HA 3.975 3.975 4.103 -0.128 RESID 37 (A): C 175.106 175.106 176.340 -1.234 RESID 37 (A): CA 53.061 53.061 52.191 0.870 RESID 37 (A): CB 19.337 19.337 18.859 0.478 RESID 37 (A): H 7.564 7.564 7.698 -0.134 RESID 38 (I): N 120.298 120.298 124.694 -4.396 RESID 38 (I): HA 4.867 4.867 4.780 0.087 RESID 38 (I): C 174.910 174.910 175.485 -0.575 RESID 38 (I): CA 58.050 58.050 59.309 -1.259 RESID 38 (I): CB 38.080 38.080 37.195 0.885 RESID 38 (I): H 7.843 7.843 8.006 -0.163 RESID 39 (F): N 124.481 124.481 127.574 -3.093 RESID 39 (F): HA 4.889 4.889 5.254 -0.365 RESID 39 (F): C 175.106 175.106 175.787 -0.681 RESID 39 (F): CA 55.542 55.542 55.984 -0.442 RESID 39 (F): CB 42.173 42.173 41.721 0.452 RESID 39 (F): H 8.884 8.884 8.915 -0.031 RESID 40 (E): N 117.747 117.747 119.607 -1.860 RESID 40 (E): HA 4.788 4.788 4.932 -0.144 RESID 40 (E): C 175.797 175.797 175.957 -0.160 RESID 40 (E): CA 53.945 53.945 55.273 -1.328 RESID 40 (E): CB 32.928 32.928 33.719 -0.791 RESID 40 (E): H 9.047 9.047 8.714 0.333 RESID 41 (D): N 120.461 120.461 122.766 -2.305 RESID 41 (D): HA 4.331 4.331 4.357 -0.026 RESID 41 (D): C 175.720 175.720 174.866 0.854 RESID 41 (D): CA 54.842 54.842 55.138 -0.296 RESID 41 (D): CB 39.241 39.241 40.135 -0.894 RESID 41 (D): H 8.875 8.875 8.566 0.309 RESID 42 (V): N 120.471 120.471 118.995 1.476 RESID 42 (V): HA 4.788 4.788 4.110 0.678 RESID 42 (V): C 176.652 176.652 176.074 0.578 RESID 42 (V): CA 62.583 62.583 62.833 -0.250 RESID 42 (V): CB 31.408 31.408 31.128 0.280 RESID 42 (V): H 8.932 8.932 7.742 1.190 RESID 43 (Q): N 124.450 124.450 126.558 -2.108 RESID 43 (Q): HA 4.859 4.859 4.765 0.094 RESID 43 (Q): C 174.928 174.928 175.219 -0.291 RESID 43 (Q): CA 53.436 53.436 53.621 -0.185 RESID 43 (Q): CB 33.482 33.482 32.478 1.004 RESID 43 (Q): H 9.057 9.057 8.747 0.310 RESID 44 (T): N 116.345 116.345 117.187 -0.842 RESID 44 (T): HA 4.149 4.149 4.402 -0.253 RESID 44 (T): C 174.138 174.138 173.991 0.147 RESID 44 (T): CA 64.288 64.288 62.268 2.020 RESID 44 (T): CB 69.164 69.164 69.500 -0.336 RESID 44 (T): H 8.640 8.640 8.450 0.190 RESID 45 (S): N 119.635 119.635 121.047 -1.412 RESID 45 (S): HA 4.670 4.670 4.755 -0.085 RESID 45 (S): C 174.304 174.304 175.178 -0.874 RESID 45 (S): CA 57.064 57.064 56.775 0.289 RESID 45 (S): CB 65.275 65.275 64.268 1.007 RESID 45 (S): H 7.971 7.971 8.535 -0.564 RESID 46 (R): N 120.482 120.482 121.397 -0.915 RESID 46 (R): HA 4.170 4.170 4.327 -0.157 RESID 46 (R): C 176.486 176.486 176.348 0.138 RESID 46 (R): CA 57.675 57.675 56.711 0.964 RESID 46 (R): CB 30.019 30.019 30.020 -0.001 RESID 46 (R): H 8.491 8.491 8.591 -0.100 RESID 47 (E): N 121.489 121.489 121.464 0.025 RESID 47 (E): HA 4.820 4.820 4.523 0.297 RESID 47 (E): C 173.926 173.926 174.718 -0.792 RESID 47 (E): CA 52.716 52.716 54.478 -1.762 RESID 47 (E): CB 30.039 30.039 29.046 0.993 RESID 47 (E): H 8.530 8.530 7.903 0.627 RESID 48 (P): HA 4.363 4.363 4.349 0.013 RESID 48 (P): C 177.954 177.954 176.956 0.998 RESID 48 (P): CA 63.672 63.672 63.965 -0.293 RESID 48 (P): CB 31.798 31.798 31.652 0.146 RESID 49 (G): N 110.220 110.220 110.840 -0.620 RESID 49 (G): C 174.196 174.196 173.629 0.567 RESID 49 (G): CA 44.965 44.965 44.818 0.147 RESID 49 (G): H 8.660 8.660 8.479 0.181 RESID 50 (W): N 120.527 120.527 120.495 0.032 RESID 50 (W): HA 5.098 5.098 5.309 -0.211 RESID 50 (W): C 175.686 175.686 175.611 0.075 RESID 50 (W): CA 56.460 56.460 56.135 0.325 RESID 50 (W): CB 31.745 31.745 30.740 1.005 RESID 50 (W): H 8.025 8.025 7.677 0.348 RESID 51 (L): N 123.575 123.575 122.086 1.489 RESID 51 (L): HA 4.966 4.966 4.942 0.024 RESID 51 (L): C 175.162 175.162 176.033 -0.871 RESID 51 (L): CA 52.643 52.643 53.896 -1.253 RESID 51 (L): CB 44.214 44.214 44.266 -0.052 RESID 51 (L): H 9.635 9.635 8.984 0.651 RESID 52 (E): N 119.825 119.825 120.317 -0.492 RESID 52 (E): HA 5.180 5.180 5.422 -0.242 RESID 52 (E): C 175.082 175.082 175.389 -0.307 RESID 52 (E): CA 54.693 54.693 54.837 -0.144 RESID 52 (E): CB 32.735 32.735 33.360 -0.625 RESID 52 (E): H 9.144 9.144 8.519 0.625 RESID 53 (G): N 106.528 106.528 113.199 -6.671 RESID 53 (G): C 170.278 170.278 172.370 -2.092 RESID 53 (G): CA 45.500 45.500 45.659 -0.159 RESID 53 (G): H 8.500 8.500 8.658 -0.158 RESID 54 (T): N 115.540 115.540 117.060 -1.520 RESID 54 (T): HA 5.334 5.334 4.667 0.667 RESID 54 (T): C 173.549 173.549 172.924 0.625 RESID 54 (T): CA 61.186 61.186 62.386 -1.200 RESID 54 (T): CB 69.935 69.935 70.387 -0.452 RESID 54 (T): H 9.085 9.085 8.564 0.521 RESID 55 (L): N 128.613 128.613 128.967 -0.354 RESID 55 (L): HA 4.842 4.842 4.649 0.193 RESID 55 (L): C 176.045 176.045 175.906 0.139 RESID 55 (L): CA 53.387 53.387 53.703 -0.316 RESID 55 (L): CB 45.579 45.579 44.298 1.281 RESID 55 (L): H 9.368 9.368 8.630 0.738 RESID 56 (N): N 128.674 128.674 125.849 2.825 RESID 56 (N): HA 4.403 4.403 4.387 0.016 RESID 56 (N): C 175.457 175.457 175.504 -0.047 RESID 56 (N): CA 54.126 54.126 53.988 0.138 RESID 56 (N): CB 37.291 37.291 36.810 0.481 RESID 56 (N): H 9.670 9.670 9.322 0.348 RESID 57 (G): N 102.683 102.683 103.576 -0.893 RESID 57 (G): C 173.175 173.175 173.481 -0.306 RESID 57 (G): CA 45.263 45.263 44.994 0.269 RESID 57 (G): H 8.441 8.441 8.444 -0.003 RESID 58 (K): N 122.749 122.749 121.586 1.163 RESID 58 (K): HA 4.621 4.621 4.570 0.051 RESID 58 (K): C 173.237 173.237 175.014 -1.777 RESID 58 (K): CA 54.962 54.962 55.112 -0.150 RESID 58 (K): CB 34.303 34.303 34.411 -0.108 RESID 58 (K): H 7.847 7.847 7.717 0.130 RESID 59 (R): N 127.435 127.435 128.364 -0.929 RESID 59 (R): HA 5.417 5.417 5.050 0.367 RESID 59 (R): C 176.486 176.486 175.610 0.876 RESID 59 (R): CA 54.079 54.079 55.549 -1.470 RESID 59 (R): CB 31.815 31.815 32.218 -0.403 RESID 59 (R): H 8.741 8.741 8.813 -0.072 RESID 60 (G): N 112.447 112.447 111.802 0.645 RESID 60 (G): C 170.709 170.709 172.195 -1.486 RESID 60 (G): CA 45.648 45.648 45.142 0.506 RESID 60 (G): H 8.745 8.745 8.451 0.294 RESID 61 (L): N 117.631 117.631 121.610 -3.979 RESID 61 (L): HA 5.330 5.330 4.966 0.364 RESID 61 (L): C 178.461 178.461 176.571 1.890 RESID 61 (L): CA 54.784 54.784 55.330 -0.546 RESID 61 (L): CB 44.075 44.075 42.712 1.363 RESID 61 (L): H 8.527 8.527 8.076 0.451 RESID 62 (I): N 121.463 121.463 122.983 -1.520 RESID 62 (I): HA 4.899 4.899 4.857 0.042 RESID 62 (I): C 172.776 172.776 173.677 -0.901 RESID 62 (I): CA 58.089 58.089 58.111 -0.022 RESID 62 (I): CB 43.821 43.821 40.077 3.744 RESID 62 (I): H 9.387 9.387 9.113 0.274 RESID 63 (P): HA 3.610 3.610 3.942 -0.332 RESID 63 (P): C 179.007 179.007 177.437 1.570 RESID 63 (P): CA 62.475 62.475 62.466 0.009 RESID 63 (P): CB 30.637 30.637 30.801 -0.164 RESID 64 (Q): N 124.254 124.254 126.454 -2.200 RESID 64 (Q): HA 3.624 3.624 3.783 -0.159 RESID 64 (Q): C 176.210 176.210 177.655 -1.445 RESID 64 (Q): CA 58.984 58.984 59.008 -0.024 RESID 64 (Q): CB 28.212 28.212 27.941 0.271 RESID 64 (Q): H 8.045 8.045 7.930 0.115 RESID 65 (N): N 111.289 111.289 117.910 -6.621 RESID 65 (N): HA 4.722 4.722 4.536 0.186 RESID 65 (N): C 175.720 175.720 176.444 -0.724 RESID 65 (N): CA 53.734 53.734 55.477 -1.743 RESID 65 (N): CB 36.735 36.735 37.778 -1.043 RESID 65 (N): H 8.543 8.543 8.285 0.258 RESID 66 (Y): N 118.333 118.333 116.124 2.209 RESID 66 (Y): HA 4.906 4.906 4.922 -0.016 RESID 66 (Y): C 175.641 175.641 175.349 0.292 RESID 66 (Y): CA 57.121 57.121 56.527 0.594 RESID 66 (Y): CB 37.682 37.682 38.479 -0.797 RESID 66 (Y): H 7.919 7.919 7.588 0.331 RESID 67 (V): N 108.796 108.796 110.217 -1.421 RESID 67 (V): HA 5.441 5.441 4.948 0.493 RESID 67 (V): C 173.714 173.714 174.657 -0.943 RESID 67 (V): CA 57.990 57.990 58.666 -0.676 RESID 67 (V): CB 35.467 35.467 35.261 0.206 RESID 67 (V): H 7.341 7.341 7.348 -0.007 RESID 68 (K): N 120.974 120.974 122.097 -1.123 RESID 68 (K): HA 4.692 4.692 4.603 0.089 RESID 68 (K): C 175.962 175.962 175.671 0.291 RESID 68 (K): CA 54.108 54.108 54.447 -0.339 RESID 68 (K): CB 35.051 35.051 35.290 -0.239 RESID 68 (K): H 8.907 8.907 8.228 0.679 RESID 69 (L): N 126.343 126.343 128.089 -1.746 RESID 69 (L): HA 4.392 4.392 4.470 -0.078 RESID 69 (L): C 176.293 176.293 176.996 -0.703 RESID 69 (L): CA 55.627 55.627 55.463 0.164 RESID 69 (L): CB 41.278 41.278 41.059 0.219 RESID 69 (L): H 8.791 8.791 8.717 0.074 N HA C CA CB H RESID 9 (S): ----- 0.177 ----- -1.774 -0.110 ----- RESID 10 (H): ----- 0.024 1.150 1.080 0.370 ----- RESID 11 (M): -2.179 0.025 -0.165 -0.730 -0.292 0.251 RESID 12 (I): -0.431 -0.286 -0.085 0.900 -0.229 -0.086 RESID 13 (R): -0.560 0.582 -0.156 -1.062 1.119 -0.168 RESID 14 (S): 4.269 0.321 0.547 -1.411 1.106 -0.430 RESID 15 (R): 3.912 0.311 -1.878 -0.173 0.328 0.686 RESID 16 (K): -0.035 -0.014 -0.034 0.196 0.961 0.340 RESID 17 (A): -2.310 0.168 -1.310 -0.335 0.388 -0.054 RESID 18 (R): -2.240 0.646 0.726 -1.127 0.823 0.463 RESID 19 (A): -3.436 0.285 1.193 0.629 2.057 0.646 RESID 20 (V): -0.708 0.011 -1.680 -1.282 0.306 0.884 RESID 21 (Y): 0.742 -0.026 -2.051 -0.498 1.576 -0.386 RESID 22 (P): ----- -0.030 0.343 -0.506 -0.863 ----- RESID 23 (C): -1.815 -0.159 0.204 0.425 0.560 -0.169 RESID 24 (E): 2.403 0.081 -0.574 -1.026 1.350 0.078 RESID 25 (A): 0.780 -0.115 0.132 0.391 1.105 0.561 RESID 26 (E): -3.964 -0.068 -0.792 -0.349 0.291 -0.539 RESID 27 (H): -4.469 ----- 0.510 0.172 -0.682 -0.772 RESID 28 (S): ----- -0.020 -0.885 0.494 0.010 ----- RESID 29 (S): -2.392 0.083 -0.486 -2.132 -0.603 0.152 RESID 30 (E): 1.739 0.095 -0.950 -1.670 0.998 -0.301 RESID 31 (L): -5.579 -0.082 0.582 0.208 0.029 -0.841 RESID 32 (S): -3.311 -0.417 -0.334 0.152 0.621 -0.750 RESID 33 (F): -5.638 -0.146 0.605 -0.619 -0.955 0.207 RESID 34 (E): 1.299 -0.233 0.641 -0.390 -0.957 -0.240 RESID 35 (I): -2.928 -0.702 -0.014 1.602 1.408 -0.257 RESID 36 (G): -1.285 ----- -0.321 -0.066 ----- -0.078 RESID 37 (A): -1.745 -0.128 -1.234 0.870 0.478 -0.134 RESID 38 (I): -4.396 0.087 -0.575 -1.259 0.885 -0.163 RESID 39 (F): -3.093 -0.365 -0.681 -0.442 0.452 -0.031 RESID 40 (E): -1.860 -0.144 -0.160 -1.328 -0.791 0.333 RESID 41 (D): -2.305 -0.026 0.854 -0.296 -0.894 0.309 RESID 42 (V): 1.476 0.678 0.578 -0.250 0.280 1.190 RESID 43 (Q): -2.108 0.094 -0.291 -0.185 1.004 0.310 RESID 44 (T): -0.842 -0.253 0.147 2.020 -0.336 0.190 RESID 45 (S): -1.412 -0.085 -0.874 0.289 1.007 -0.564 RESID 46 (R): -0.915 -0.157 0.138 0.964 -0.001 -0.100 RESID 47 (E): 0.025 0.297 -0.792 -1.762 0.993 0.627 RESID 48 (P): ----- 0.013 0.998 -0.293 0.146 ----- RESID 49 (G): -0.620 ----- 0.567 0.147 ----- 0.181 RESID 50 (W): 0.032 -0.211 0.075 0.325 1.005 0.348 RESID 51 (L): 1.489 0.024 -0.871 -1.253 -0.052 0.651 RESID 52 (E): -0.492 -0.242 -0.307 -0.144 -0.625 0.625 RESID 53 (G): -6.671 ----- -2.092 -0.159 ----- -0.158 RESID 54 (T): -1.520 0.667 0.625 -1.200 -0.452 0.521 RESID 55 (L): -0.354 0.193 0.139 -0.316 1.281 0.738 RESID 56 (N): 2.825 0.016 -0.047 0.138 0.481 0.348 RESID 57 (G): -0.893 ----- -0.306 0.269 ----- -0.003 RESID 58 (K): 1.163 0.051 -1.777 -0.150 -0.108 0.130 RESID 59 (R): -0.929 0.367 0.876 -1.470 -0.403 -0.072 RESID 60 (G): 0.645 ----- -1.486 0.506 ----- 0.294 RESID 61 (L): -3.979 0.364 1.890 -0.546 1.363 0.451 RESID 62 (I): -1.520 0.042 -0.901 -0.022 3.744 0.274 RESID 63 (P): ----- -0.332 1.570 0.009 -0.164 ----- RESID 64 (Q): -2.200 -0.159 -1.445 -0.024 0.271 0.115 RESID 65 (N): -6.621 0.186 -0.724 -1.743 -1.043 0.258 RESID 66 (Y): 2.209 -0.016 0.292 0.594 -0.797 0.331 RESID 67 (V): -1.421 0.493 -0.943 -0.676 0.206 -0.007 RESID 68 (K): -1.123 0.089 0.291 -0.339 -0.239 0.679 RESID 69 (L): -1.746 -0.078 -0.703 0.164 0.219 0.074 DATA CS_STAT_INFO N RMS: 2.692 ppm Count: 56 Average Difference: 1.130 +/- 2.466 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 67 Average Difference: -0.025 +/- 0.330 ppm DATA CS_STAT_INFO C RMS: 0.910 ppm Count: 60 Average Difference: 0.204 +/- 0.894 ppm DATA CS_STAT_INFO CA RMS: 0.902 ppm Count: 62 Average Difference: 0.291 +/- 0.861 ppm DATA CS_STAT_INFO CB RMS: 0.935 ppm Count: 56 Average Difference: -0.333 +/- 0.882 ppm DATA CS_STAT_INFO HN RMS: 0.438 ppm Count: 56 Average Difference: -0.123 +/- 0.424 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (G): N 113.935 113.935 108.549 5.386 RESID 2 (G): CA 43.362 43.362 44.749 -1.387 RESID 2 (G): H 8.251 8.251 8.460 -0.209 RESID 9 (S): HA 4.375 4.375 4.176 0.199 RESID 9 (S): CA 58.422 58.422 59.170 -0.748 RESID 9 (S): CB 63.552 63.552 63.442 0.110 RESID 10 (H): HA 4.622 4.622 4.622 0.000 RESID 10 (H): C 174.853 174.853 174.305 0.548 RESID 10 (H): CA 55.967 55.967 55.751 0.216 RESID 10 (H): CB 30.242 30.242 30.550 -0.308 RESID 11 (M): N 121.242 121.242 121.796 -0.554 RESID 11 (M): HA 4.432 4.432 4.395 0.037 RESID 11 (M): C 175.804 175.804 176.319 -0.515 RESID 11 (M): CA 55.487 55.487 55.412 0.075 RESID 11 (M): CB 32.712 32.712 33.057 -0.345 RESID 11 (M): H 8.210 8.210 8.391 -0.181 RESID 12 (I): N 122.708 122.708 124.530 -1.822 RESID 12 (I): HA 4.173 4.173 4.073 0.100 RESID 12 (I): C 175.916 175.916 175.786 0.130 RESID 12 (I): CA 60.878 60.878 61.779 -0.901 RESID 12 (I): CB 38.534 38.534 36.980 1.554 RESID 12 (I): H 8.236 8.236 8.239 -0.003 RESID 13 (R): N 125.079 125.079 128.774 -3.695 RESID 13 (R): HA 4.472 4.472 4.483 -0.011 RESID 13 (R): C 175.573 175.573 174.695 0.878 RESID 13 (R): CA 55.645 55.645 55.633 0.012 RESID 13 (R): CB 31.256 31.256 32.501 -1.245 RESID 13 (R): H 8.386 8.386 8.445 -0.059 RESID 14 (S): N 117.250 117.250 117.714 -0.464 RESID 14 (S): HA 4.441 4.441 4.629 -0.188 RESID 14 (S): C 174.090 174.090 174.408 -0.318 RESID 14 (S): CA 58.062 58.062 57.817 0.245 RESID 14 (S): CB 63.638 63.638 64.579 -0.940 RESID 14 (S): H 8.386 8.386 8.649 -0.263 RESID 15 (R): N 123.266 123.266 126.509 -3.243 RESID 15 (R): HA 4.651 4.651 4.624 0.027 RESID 15 (R): C 174.913 174.913 175.312 -0.399 RESID 15 (R): CA 54.960 54.960 54.310 0.650 RESID 15 (R): CB 31.574 31.574 32.144 -0.570 RESID 15 (R): H 8.721 8.721 8.355 0.366 RESID 16 (K): N 120.105 120.105 118.708 1.397 RESID 16 (K): HA 5.315 5.315 5.510 -0.195 RESID 16 (K): C 175.755 175.755 175.711 0.044 RESID 16 (K): CA 54.926 54.926 54.660 0.266 RESID 16 (K): CB 36.741 36.741 37.075 -0.334 RESID 16 (K): H 8.406 8.406 8.424 -0.018 RESID 17 (A): N 118.564 118.564 121.165 -2.601 RESID 17 (A): HA 5.256 5.256 5.058 0.198 RESID 17 (A): C 173.884 173.884 175.038 -1.154 RESID 17 (A): CA 50.673 50.673 51.042 -0.369 RESID 17 (A): CB 23.580 23.580 23.413 0.168 RESID 17 (A): H 8.310 8.310 8.408 -0.098 RESID 18 (R): N 119.872 119.872 120.253 -0.381 RESID 18 (R): HA 5.755 5.755 5.167 0.588 RESID 18 (R): C 176.196 176.196 175.198 0.998 RESID 18 (R): CA 53.023 53.023 54.773 -1.750 RESID 18 (R): CB 34.603 34.603 34.104 0.499 RESID 18 (R): H 9.008 9.008 8.547 0.461 RESID 19 (A): N 127.577 127.577 131.041 -3.464 RESID 19 (A): HA 4.828 4.828 4.524 0.304 RESID 19 (A): C 178.887 178.887 177.269 1.618 RESID 19 (A): CA 53.215 53.215 52.680 0.535 RESID 19 (A): CB 21.164 21.164 19.134 2.030 RESID 19 (A): H 9.456 9.456 8.860 0.596 RESID 20 (V): N 120.989 120.989 121.597 -0.608 RESID 20 (V): HA 4.233 4.233 4.264 -0.031 RESID 20 (V): C 173.478 173.478 175.210 -1.732 RESID 20 (V): CA 61.659 61.659 62.793 -1.134 RESID 20 (V): CB 32.406 32.406 32.015 0.391 RESID 20 (V): H 9.261 9.261 8.419 0.842 RESID 21 (Y): N 120.793 120.793 120.826 -0.033 RESID 21 (Y): HA 4.917 4.917 4.875 0.042 RESID 21 (Y): C 171.768 171.768 173.608 -1.840 RESID 21 (Y): CA 54.783 54.783 54.955 -0.172 RESID 21 (Y): CB 41.028 41.028 39.239 1.789 RESID 21 (Y): H 7.740 7.740 7.927 -0.187 RESID 22 (P): HA 4.569 4.569 4.685 -0.116 RESID 22 (P): C 175.447 175.447 175.220 0.227 RESID 22 (P): CA 61.784 61.784 62.671 -0.887 RESID 22 (P): CB 32.301 32.301 33.023 -0.722 RESID 23 (C): N 117.584 117.584 118.559 -0.975 RESID 23 (C): HA 4.369 4.369 4.810 -0.441 RESID 23 (C): C 173.409 173.409 173.328 0.081 RESID 23 (C): CA 58.325 58.325 56.211 2.114 RESID 23 (C): CB 30.008 30.008 30.369 -0.361 RESID 23 (C): H 8.265 8.265 8.048 0.217 RESID 24 (E): N 131.184 131.184 120.753 10.431 RESID 24 (E): HA 4.539 4.539 4.456 0.083 RESID 24 (E): C 174.814 174.814 174.902 -0.088 RESID 24 (E): CA 54.416 54.416 54.843 -0.427 RESID 24 (E): CB 30.172 30.172 32.201 -2.029 RESID 24 (E): H 8.594 8.594 8.578 0.016 RESID 25 (A): N 128.937 128.937 125.385 3.552 RESID 25 (A): HA 4.180 4.180 4.360 -0.180 RESID 25 (A): C 178.154 178.154 177.837 0.317 RESID 25 (A): CA 52.809 52.809 52.169 0.640 RESID 25 (A): CB 20.779 20.779 18.319 2.461 RESID 25 (A): H 8.555 8.555 8.364 0.191 RESID 26 (E): N 119.582 119.582 124.105 -4.523 RESID 26 (E): HA 4.268 4.268 4.066 0.202 RESID 26 (E): C 175.916 175.916 176.624 -0.708 RESID 26 (E): CA 56.345 56.345 58.378 -2.033 RESID 26 (E): CB 31.091 31.091 30.012 1.079 RESID 26 (E): H 8.613 8.613 8.761 -0.148 RESID 27 (H): N 115.533 115.533 116.474 -0.941 RESID 27 (H): C 175.986 175.986 174.963 1.023 RESID 27 (H): CA 54.711 54.711 56.578 -1.867 RESID 27 (H): CB 32.077 32.077 32.934 -0.857 RESID 27 (H): H 7.418 7.418 7.944 -0.526 RESID 28 (S): HA 4.255 4.255 4.403 -0.148 RESID 28 (S): C 174.619 174.619 175.173 -0.554 RESID 28 (S): CA 60.985 60.985 59.632 1.353 RESID 28 (S): CB 62.890 62.890 63.675 -0.785 RESID 29 (S): N 114.287 114.287 118.701 -4.414 RESID 29 (S): HA 4.405 4.405 4.213 0.192 RESID 29 (S): C 174.305 174.305 174.368 -0.063 RESID 29 (S): CA 58.564 58.564 60.547 -1.983 RESID 29 (S): CB 62.953 62.953 63.584 -0.631 RESID 29 (S): H 8.207 8.207 8.604 -0.397 RESID 30 (E): N 122.312 122.312 120.483 1.829 RESID 30 (E): HA 4.690 4.690 4.486 0.204 RESID 30 (E): C 175.373 175.373 176.092 -0.719 RESID 30 (E): CA 54.894 54.894 56.505 -1.611 RESID 30 (E): CB 31.495 31.495 30.122 1.373 RESID 30 (E): H 7.798 7.798 7.711 0.087 RESID 31 (L): N 118.829 118.829 125.792 -6.963 RESID 31 (L): HA 4.686 4.686 4.600 0.086 RESID 31 (L): C 177.013 177.013 176.890 0.123 RESID 31 (L): CA 54.627 54.627 54.458 0.169 RESID 31 (L): CB 43.640 43.640 42.600 1.040 RESID 31 (L): H 8.084 8.084 8.496 -0.412 RESID 32 (S): N 115.422 115.422 118.829 -3.407 RESID 32 (S): HA 4.863 4.863 4.674 0.189 RESID 32 (S): C 173.966 173.966 174.232 -0.266 RESID 32 (S): CA 57.745 57.745 57.963 -0.218 RESID 32 (S): CB 64.735 64.735 64.488 0.247 RESID 32 (S): H 8.054 8.054 8.473 -0.419 RESID 33 (F): N 116.920 116.920 120.384 -3.464 RESID 33 (F): HA 4.889 4.889 4.969 -0.080 RESID 33 (F): C 173.660 173.660 173.345 0.315 RESID 33 (F): CA 56.261 56.261 57.000 -0.739 RESID 33 (F): CB 39.272 39.272 40.505 -1.233 RESID 33 (F): H 8.697 8.697 8.650 0.047 RESID 34 (E): N 119.852 119.852 118.612 1.240 RESID 34 (E): HA 4.622 4.622 4.877 -0.255 RESID 34 (E): C 176.044 176.044 175.662 0.382 RESID 34 (E): CA 53.759 53.759 54.297 -0.539 RESID 34 (E): CB 31.878 31.878 33.715 -1.837 RESID 34 (E): H 8.616 8.616 8.700 -0.084 RESID 35 (I): N 118.386 118.386 120.800 -2.414 RESID 35 (I): HA 3.173 3.173 3.981 -0.808 RESID 35 (I): C 177.205 177.205 177.593 -0.388 RESID 35 (I): CA 64.926 64.926 63.237 1.689 RESID 35 (I): CB 38.013 38.013 36.950 1.063 RESID 35 (I): H 8.428 8.428 8.659 -0.231 RESID 36 (G): N 114.528 114.528 115.952 -1.424 RESID 36 (G): C 173.669 173.669 173.870 -0.201 RESID 36 (G): CA 44.601 44.601 44.683 -0.082 RESID 36 (G): H 8.568 8.568 8.930 -0.362 RESID 37 (A): N 123.910 123.910 125.346 -1.436 RESID 37 (A): HA 3.975 3.975 4.210 -0.235 RESID 37 (A): C 175.106 175.106 176.462 -1.356 RESID 37 (A): CA 53.061 53.061 51.944 1.117 RESID 37 (A): CB 19.337 19.337 18.803 0.534 RESID 37 (A): H 7.564 7.564 7.646 -0.082 RESID 38 (I): N 120.298 120.298 124.206 -3.908 RESID 38 (I): HA 4.867 4.867 4.531 0.336 RESID 38 (I): C 174.910 174.910 175.087 -0.177 RESID 38 (I): CA 58.050 58.050 59.245 -1.195 RESID 38 (I): CB 38.080 38.080 37.675 0.405 RESID 38 (I): H 7.843 7.843 7.936 -0.093 RESID 39 (F): N 124.481 124.481 126.554 -2.073 RESID 39 (F): HA 4.889 4.889 5.235 -0.346 RESID 39 (F): C 175.106 175.106 175.229 -0.123 RESID 39 (F): CA 55.542 55.542 55.975 -0.433 RESID 39 (F): CB 42.173 42.173 41.620 0.553 RESID 39 (F): H 8.884 8.884 8.639 0.245 RESID 40 (E): N 117.747 117.747 121.678 -3.931 RESID 40 (E): HA 4.788 4.788 4.593 0.195 RESID 40 (E): C 175.797 175.797 176.834 -1.037 RESID 40 (E): CA 53.945 53.945 55.099 -1.154 RESID 40 (E): CB 32.928 32.928 31.352 1.577 RESID 40 (E): H 9.047 9.047 8.730 0.317 RESID 41 (D): N 120.461 120.461 120.726 -0.265 RESID 41 (D): HA 4.331 4.331 4.217 0.114 RESID 41 (D): C 175.720 175.720 175.633 0.087 RESID 41 (D): CA 54.842 54.842 55.237 -0.395 RESID 41 (D): CB 39.241 39.241 40.152 -0.911 RESID 41 (D): H 8.875 8.875 8.553 0.322 RESID 42 (V): N 120.471 120.471 119.973 0.498 RESID 42 (V): HA 4.788 4.788 4.025 0.763 RESID 42 (V): C 176.652 176.652 175.548 1.104 RESID 42 (V): CA 62.583 62.583 63.633 -1.050 RESID 42 (V): CB 31.408 31.408 31.464 -0.056 RESID 42 (V): H 8.932 8.932 7.889 1.043 RESID 43 (Q): N 124.450 124.450 127.632 -3.182 RESID 43 (Q): HA 4.859 4.859 4.683 0.176 RESID 43 (Q): C 174.928 174.928 174.962 -0.034 RESID 43 (Q): CA 53.436 53.436 53.669 -0.233 RESID 43 (Q): CB 33.482 33.482 32.615 0.867 RESID 43 (Q): H 9.057 9.057 8.880 0.177 RESID 44 (T): N 116.345 116.345 116.985 -0.640 RESID 44 (T): HA 4.149 4.149 4.393 -0.244 RESID 44 (T): C 174.138 174.138 174.304 -0.166 RESID 44 (T): CA 64.288 64.288 63.005 1.283 RESID 44 (T): CB 69.164 69.164 69.175 -0.011 RESID 44 (T): H 8.640 8.640 8.461 0.179 RESID 45 (S): N 119.635 119.635 120.466 -0.831 RESID 45 (S): HA 4.670 4.670 4.601 0.069 RESID 45 (S): C 174.304 174.304 175.558 -1.254 RESID 45 (S): CA 57.064 57.064 56.539 0.525 RESID 45 (S): CB 65.275 65.275 64.549 0.726 RESID 45 (S): H 7.971 7.971 8.239 -0.268 RESID 46 (R): N 120.482 120.482 120.783 -0.301 RESID 46 (R): HA 4.170 4.170 4.353 -0.183 RESID 46 (R): C 176.486 176.486 176.704 -0.218 RESID 46 (R): CA 57.675 57.675 57.164 0.511 RESID 46 (R): CB 30.019 30.019 30.289 -0.270 RESID 46 (R): H 8.491 8.491 8.704 -0.213 RESID 47 (E): N 121.489 121.489 123.015 -1.526 RESID 47 (E): HA 4.820 4.820 4.515 0.305 RESID 47 (E): C 173.926 173.926 174.668 -0.742 RESID 47 (E): CA 52.716 52.716 54.295 -1.579 RESID 47 (E): CB 30.039 30.039 28.882 1.157 RESID 47 (E): H 8.530 8.530 7.713 0.817 RESID 48 (P): HA 4.363 4.363 4.374 -0.011 RESID 48 (P): C 177.954 177.954 177.277 0.677 RESID 48 (P): CA 63.672 63.672 64.008 -0.336 RESID 48 (P): CB 31.798 31.798 31.991 -0.193 RESID 49 (G): N 110.220 110.220 110.395 -0.175 RESID 49 (G): C 174.196 174.196 173.872 0.324 RESID 49 (G): CA 44.965 44.965 44.873 0.091 RESID 49 (G): H 8.660 8.660 8.611 0.049 RESID 50 (W): N 120.527 120.527 121.278 -0.751 RESID 50 (W): HA 5.098 5.098 5.508 -0.410 RESID 50 (W): C 175.686 175.686 175.668 0.018 RESID 50 (W): CA 56.460 56.460 56.497 -0.037 RESID 50 (W): CB 31.745 31.745 31.011 0.734 RESID 50 (W): H 8.025 8.025 7.648 0.377 RESID 51 (L): N 123.575 123.575 121.049 2.526 RESID 51 (L): HA 4.966 4.966 5.027 -0.061 RESID 51 (L): C 175.162 175.162 175.855 -0.693 RESID 51 (L): CA 52.643 52.643 53.334 -0.691 RESID 51 (L): CB 44.214 44.214 45.480 -1.266 RESID 51 (L): H 9.635 9.635 9.120 0.515 RESID 52 (E): N 119.825 119.825 120.198 -0.373 RESID 52 (E): HA 5.180 5.180 5.465 -0.285 RESID 52 (E): C 175.082 175.082 176.209 -1.127 RESID 52 (E): CA 54.693 54.693 54.919 -0.225 RESID 52 (E): CB 32.735 32.735 32.230 0.505 RESID 52 (E): H 9.144 9.144 8.656 0.488 RESID 53 (G): N 106.528 106.528 111.747 -5.219 RESID 53 (G): C 170.278 170.278 172.989 -2.711 RESID 53 (G): CA 45.500 45.500 44.486 1.014 RESID 53 (G): H 8.500 8.500 8.221 0.279 RESID 54 (T): N 115.540 115.540 117.904 -2.364 RESID 54 (T): HA 5.334 5.334 4.942 0.392 RESID 54 (T): C 173.549 173.549 173.295 0.254 RESID 54 (T): CA 61.186 61.186 62.310 -1.124 RESID 54 (T): CB 69.935 69.935 70.265 -0.330 RESID 54 (T): H 9.085 9.085 8.746 0.339 RESID 55 (L): N 128.613 128.613 130.162 -1.549 RESID 55 (L): HA 4.842 4.842 4.731 0.111 RESID 55 (L): C 176.045 176.045 176.362 -0.317 RESID 55 (L): CA 53.387 53.387 53.229 0.158 RESID 55 (L): CB 45.579 45.579 43.323 2.256 RESID 55 (L): H 9.368 9.368 8.543 0.825 RESID 56 (N): N 128.674 128.674 123.951 4.723 RESID 56 (N): HA 4.403 4.403 4.361 0.042 RESID 56 (N): C 175.457 175.457 175.679 -0.222 RESID 56 (N): CA 54.126 54.126 55.297 -1.171 RESID 56 (N): CB 37.291 37.291 37.718 -0.427 RESID 56 (N): H 9.670 9.670 9.159 0.511 RESID 57 (G): N 102.683 102.683 108.102 -5.419 RESID 57 (G): C 173.175 173.175 172.481 0.694 RESID 57 (G): CA 45.263 45.263 45.253 0.010 RESID 57 (G): H 8.441 8.441 8.379 0.062 RESID 58 (K): N 122.749 122.749 121.822 0.927 RESID 58 (K): HA 4.621 4.621 4.621 -0.000 RESID 58 (K): C 173.237 173.237 174.948 -1.711 RESID 58 (K): CA 54.962 54.962 55.150 -0.188 RESID 58 (K): CB 34.303 34.303 35.035 -0.732 RESID 58 (K): H 7.847 7.847 7.641 0.206 RESID 59 (R): N 127.435 127.435 128.651 -1.216 RESID 59 (R): HA 5.417 5.417 5.384 0.033 RESID 59 (R): C 176.486 176.486 175.564 0.922 RESID 59 (R): CA 54.079 54.079 55.443 -1.364 RESID 59 (R): CB 31.815 31.815 32.022 -0.207 RESID 59 (R): H 8.741 8.741 8.766 -0.025 RESID 60 (G): N 112.447 112.447 111.714 0.733 RESID 60 (G): C 170.709 170.709 172.363 -1.654 RESID 60 (G): CA 45.648 45.648 44.952 0.696 RESID 60 (G): H 8.745 8.745 8.140 0.605 RESID 61 (L): N 117.631 117.631 121.541 -3.910 RESID 61 (L): HA 5.330 5.330 4.792 0.538 RESID 61 (L): C 178.461 178.461 176.553 1.908 RESID 61 (L): CA 54.784 54.784 55.485 -0.701 RESID 61 (L): CB 44.075 44.075 42.686 1.389 RESID 61 (L): H 8.527 8.527 8.012 0.515 RESID 62 (I): N 121.463 121.463 123.685 -2.222 RESID 62 (I): HA 4.899 4.899 4.821 0.078 RESID 62 (I): C 172.776 172.776 173.761 -0.985 RESID 62 (I): CA 58.089 58.089 58.000 0.089 RESID 62 (I): CB 43.821 43.821 41.001 2.820 RESID 62 (I): H 9.387 9.387 9.350 0.037 RESID 63 (P): HA 3.610 3.610 3.760 -0.150 RESID 63 (P): C 179.007 179.007 177.320 1.687 RESID 63 (P): CA 62.475 62.475 62.476 -0.001 RESID 63 (P): CB 30.637 30.637 30.695 -0.058 RESID 64 (Q): N 124.254 124.254 126.849 -2.595 RESID 64 (Q): HA 3.624 3.624 3.828 -0.204 RESID 64 (Q): C 176.210 176.210 177.704 -1.494 RESID 64 (Q): CA 58.984 58.984 59.267 -0.283 RESID 64 (Q): CB 28.212 28.212 28.419 -0.207 RESID 64 (Q): H 8.045 8.045 8.290 -0.245 RESID 65 (N): N 111.289 111.289 116.574 -5.285 RESID 65 (N): HA 4.722 4.722 4.608 0.114 RESID 65 (N): C 175.720 175.720 176.922 -1.202 RESID 65 (N): CA 53.734 53.734 55.700 -1.966 RESID 65 (N): CB 36.735 36.735 38.532 -1.797 RESID 65 (N): H 8.543 8.543 8.431 0.112 RESID 66 (Y): N 118.333 118.333 115.986 2.347 RESID 66 (Y): HA 4.906 4.906 4.878 0.028 RESID 66 (Y): C 175.641 175.641 175.000 0.641 RESID 66 (Y): CA 57.121 57.121 57.112 0.009 RESID 66 (Y): CB 37.682 37.682 38.832 -1.150 RESID 66 (Y): H 7.919 7.919 7.872 0.047 RESID 67 (V): N 108.796 108.796 111.918 -3.122 RESID 67 (V): HA 5.441 5.441 4.758 0.683 RESID 67 (V): C 173.714 173.714 174.870 -1.156 RESID 67 (V): CA 57.990 57.990 58.892 -0.902 RESID 67 (V): CB 35.467 35.467 35.096 0.371 RESID 67 (V): H 7.341 7.341 7.304 0.037 RESID 68 (K): N 120.974 120.974 123.664 -2.690 RESID 68 (K): HA 4.692 4.692 4.598 0.094 RESID 68 (K): C 175.962 175.962 175.844 0.118 RESID 68 (K): CA 54.108 54.108 54.300 -0.192 RESID 68 (K): CB 35.051 35.051 34.487 0.564 RESID 68 (K): H 8.907 8.907 8.367 0.540 RESID 69 (L): N 126.343 126.343 128.199 -1.856 RESID 69 (L): HA 4.392 4.392 4.308 0.084 RESID 69 (L): C 176.293 176.293 176.971 -0.678 RESID 69 (L): CA 55.627 55.627 55.476 0.151 RESID 69 (L): CB 41.278 41.278 41.366 -0.088 RESID 69 (L): H 8.791 8.791 8.654 0.137 N HA C CA CB H RESID 9 (S): ----- 0.199 ----- -0.748 0.110 ----- RESID 10 (H): ----- 0.000 0.548 0.216 -0.308 ----- RESID 11 (M): -0.554 0.037 -0.515 0.075 -0.345 -0.181 RESID 12 (I): -1.822 0.100 0.130 -0.901 1.554 -0.003 RESID 13 (R): -3.695 -0.011 0.878 0.012 -1.245 -0.059 RESID 14 (S): -0.464 -0.188 -0.318 0.245 -0.940 -0.263 RESID 15 (R): -3.243 0.027 -0.399 0.650 -0.570 0.366 RESID 16 (K): 1.397 -0.195 0.044 0.266 -0.334 -0.018 RESID 17 (A): -2.601 0.198 -1.154 -0.369 0.168 -0.098 RESID 18 (R): -0.381 0.588 0.998 -1.750 0.499 0.461 RESID 19 (A): -3.464 0.304 1.618 0.535 2.030 0.596 RESID 20 (V): -0.608 -0.031 -1.732 -1.134 0.391 0.842 RESID 21 (Y): -0.033 0.042 -1.840 -0.172 1.789 -0.187 RESID 22 (P): ----- -0.116 0.227 -0.887 -0.722 ----- RESID 23 (C): -0.975 -0.441 0.081 2.114 -0.361 0.217 RESID 24 (E): 10.431 0.083 -0.088 -0.427 -2.029 0.016 RESID 25 (A): 3.552 -0.180 0.317 0.640 2.461 0.191 RESID 26 (E): -4.523 0.202 -0.708 -2.033 1.079 -0.148 RESID 27 (H): -0.941 ----- 1.023 -1.867 -0.857 -0.526 RESID 28 (S): ----- -0.148 -0.554 1.353 -0.785 ----- RESID 29 (S): -4.414 0.192 -0.063 -1.983 -0.631 -0.397 RESID 30 (E): 1.829 0.204 -0.719 -1.611 1.373 0.087 RESID 31 (L): -6.963 0.086 0.123 0.169 1.040 -0.412 RESID 32 (S): -3.407 0.189 -0.266 -0.218 0.247 -0.419 RESID 33 (F): -3.464 -0.080 0.315 -0.739 -1.233 0.047 RESID 34 (E): 1.240 -0.255 0.382 -0.539 -1.837 -0.084 RESID 35 (I): -2.414 -0.808 -0.388 1.689 1.063 -0.231 RESID 36 (G): -1.424 ----- -0.201 -0.082 ----- -0.362 RESID 37 (A): -1.436 -0.235 -1.356 1.117 0.534 -0.082 RESID 38 (I): -3.908 0.336 -0.177 -1.195 0.405 -0.093 RESID 39 (F): -2.073 -0.346 -0.123 -0.433 0.553 0.245 RESID 40 (E): -3.931 0.195 -1.037 -1.154 1.577 0.317 RESID 41 (D): -0.265 0.114 0.087 -0.395 -0.911 0.322 RESID 42 (V): 0.498 0.763 1.104 -1.050 -0.056 1.043 RESID 43 (Q): -3.182 0.176 -0.034 -0.233 0.867 0.177 RESID 44 (T): -0.640 -0.244 -0.166 1.283 -0.011 0.179 RESID 45 (S): -0.831 0.069 -1.254 0.525 0.726 -0.268 RESID 46 (R): -0.301 -0.183 -0.218 0.511 -0.270 -0.213 RESID 47 (E): -1.526 0.305 -0.742 -1.579 1.157 0.817 RESID 48 (P): ----- -0.011 0.677 -0.336 -0.193 ----- RESID 49 (G): -0.175 ----- 0.324 0.091 ----- 0.049 RESID 50 (W): -0.751 -0.410 0.018 -0.037 0.734 0.377 RESID 51 (L): 2.526 -0.061 -0.693 -0.691 -1.266 0.515 RESID 52 (E): -0.373 -0.285 -1.127 -0.225 0.505 0.488 RESID 53 (G): -5.219 ----- -2.711 1.014 ----- 0.279 RESID 54 (T): -2.364 0.392 0.254 -1.124 -0.330 0.339 RESID 55 (L): -1.549 0.111 -0.317 0.158 2.256 0.825 RESID 56 (N): 4.723 0.042 -0.222 -1.171 -0.427 0.511 RESID 57 (G): -5.419 ----- 0.694 0.010 ----- 0.062 RESID 58 (K): 0.927 -0.000 -1.711 -0.188 -0.732 0.206 RESID 59 (R): -1.216 0.033 0.922 -1.364 -0.207 -0.025 RESID 60 (G): 0.733 ----- -1.654 0.696 ----- 0.605 RESID 61 (L): -3.910 0.538 1.908 -0.701 1.389 0.515 RESID 62 (I): -2.222 0.078 -0.985 0.089 2.820 0.037 RESID 63 (P): ----- -0.150 1.687 -0.001 -0.058 ----- RESID 64 (Q): -2.595 -0.204 -1.494 -0.283 -0.207 -0.245 RESID 65 (N): -5.285 0.114 -1.202 -1.966 -1.797 0.112 RESID 66 (Y): 2.347 0.028 0.641 0.009 -1.150 0.047 RESID 67 (V): -3.122 0.683 -1.156 -0.902 0.371 0.037 RESID 68 (K): -2.690 0.094 0.118 -0.192 0.564 0.540 RESID 69 (L): -1.856 0.084 -0.678 0.151 -0.088 0.137 DATA CS_STAT_INFO N RMS: 3.148 ppm Count: 56 Average Difference: 1.190 +/- 2.941 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 67 Average Difference: 0.002 +/- 0.343 ppm DATA CS_STAT_INFO C RMS: 0.937 ppm Count: 60 Average Difference: 0.215 +/- 0.919 ppm DATA CS_STAT_INFO CA RMS: 0.955 ppm Count: 62 Average Difference: 0.298 +/- 0.915 ppm DATA CS_STAT_INFO CB RMS: 1.087 ppm Count: 56 Average Difference: -0.149 +/- 1.086 ppm DATA CS_STAT_INFO HN RMS: 0.372 ppm Count: 56 Average Difference: -0.126 +/- 0.353 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (G): N 113.935 113.935 109.671 4.264 RESID 2 (G): CA 43.362 43.362 45.199 -1.837 RESID 2 (G): H 8.251 8.251 8.166 0.085 RESID 9 (S): HA 4.375 4.375 4.540 -0.165 RESID 9 (S): CA 58.422 58.422 58.398 0.024 RESID 9 (S): CB 63.552 63.552 63.622 -0.070 RESID 10 (H): HA 4.622 4.622 4.906 -0.284 RESID 10 (H): C 174.853 174.853 174.485 0.368 RESID 10 (H): CA 55.967 55.967 55.027 0.940 RESID 10 (H): CB 30.242 30.242 29.119 1.123 RESID 11 (M): N 121.242 121.242 120.369 0.873 RESID 11 (M): HA 4.432 4.432 4.582 -0.150 RESID 11 (M): C 175.804 175.804 174.830 0.974 RESID 11 (M): CA 55.487 55.487 54.501 0.986 RESID 11 (M): CB 32.712 32.712 35.158 -2.446 RESID 11 (M): H 8.210 8.210 7.286 0.924 RESID 12 (I): N 122.708 122.708 121.854 0.854 RESID 12 (I): HA 4.173 4.173 4.592 -0.419 RESID 12 (I): C 175.916 175.916 174.714 1.202 RESID 12 (I): CA 60.878 60.878 60.312 0.566 RESID 12 (I): CB 38.534 38.534 37.560 0.974 RESID 12 (I): H 8.236 8.236 8.303 -0.067 RESID 13 (R): N 125.079 125.079 128.559 -3.480 RESID 13 (R): HA 4.472 4.472 4.301 0.171 RESID 13 (R): C 175.573 175.573 177.075 -1.502 RESID 13 (R): CA 55.645 55.645 56.524 -0.879 RESID 13 (R): CB 31.256 31.256 32.005 -0.749 RESID 13 (R): H 8.386 8.386 8.235 0.151 RESID 14 (S): N 117.250 117.250 116.252 0.998 RESID 14 (S): HA 4.441 4.441 4.351 0.090 RESID 14 (S): C 174.090 174.090 174.130 -0.040 RESID 14 (S): CA 58.062 58.062 58.710 -0.648 RESID 14 (S): CB 63.638 63.638 62.821 0.817 RESID 14 (S): H 8.386 8.386 8.706 -0.320 RESID 15 (R): N 123.266 123.266 121.825 1.441 RESID 15 (R): HA 4.651 4.651 4.298 0.353 RESID 15 (R): C 174.913 174.913 175.521 -0.608 RESID 15 (R): CA 54.960 54.960 55.224 -0.264 RESID 15 (R): CB 31.574 31.574 29.110 2.465 RESID 15 (R): H 8.721 8.721 8.123 0.598 RESID 16 (K): N 120.105 120.105 123.713 -3.608 RESID 16 (K): HA 5.315 5.315 5.080 0.235 RESID 16 (K): C 175.755 175.755 175.690 0.065 RESID 16 (K): CA 54.926 54.926 54.992 -0.066 RESID 16 (K): CB 36.741 36.741 36.378 0.363 RESID 16 (K): H 8.406 8.406 8.299 0.107 RESID 17 (A): N 118.564 118.564 121.519 -2.955 RESID 17 (A): HA 5.256 5.256 5.054 0.202 RESID 17 (A): C 173.884 173.884 175.458 -1.574 RESID 17 (A): CA 50.673 50.673 50.508 0.165 RESID 17 (A): CB 23.580 23.580 23.326 0.254 RESID 17 (A): H 8.310 8.310 8.486 -0.176 RESID 18 (R): N 119.872 119.872 120.042 -0.170 RESID 18 (R): HA 5.755 5.755 4.981 0.774 RESID 18 (R): C 176.196 176.196 174.760 1.436 RESID 18 (R): CA 53.023 53.023 55.005 -1.982 RESID 18 (R): CB 34.603 34.603 34.421 0.182 RESID 18 (R): H 9.008 9.008 8.628 0.380 RESID 19 (A): N 127.577 127.577 130.713 -3.136 RESID 19 (A): HA 4.828 4.828 4.768 0.060 RESID 19 (A): C 178.887 178.887 177.797 1.090 RESID 19 (A): CA 53.215 53.215 52.362 0.853 RESID 19 (A): CB 21.164 21.164 19.297 1.867 RESID 19 (A): H 9.456 9.456 8.703 0.753 RESID 20 (V): N 120.989 120.989 121.859 -0.870 RESID 20 (V): HA 4.233 4.233 4.203 0.030 RESID 20 (V): C 173.478 173.478 175.167 -1.689 RESID 20 (V): CA 61.659 61.659 63.036 -1.377 RESID 20 (V): CB 32.406 32.406 32.176 0.230 RESID 20 (V): H 9.261 9.261 8.412 0.849 RESID 21 (Y): N 120.793 120.793 120.127 0.666 RESID 21 (Y): HA 4.917 4.917 4.907 0.010 RESID 21 (Y): C 171.768 171.768 173.763 -1.995 RESID 21 (Y): CA 54.783 54.783 55.323 -0.540 RESID 21 (Y): CB 41.028 41.028 39.566 1.462 RESID 21 (Y): H 7.740 7.740 7.984 -0.244 RESID 22 (P): HA 4.569 4.569 4.720 -0.151 RESID 22 (P): C 175.447 175.447 175.226 0.221 RESID 22 (P): CA 61.784 61.784 61.944 -0.160 RESID 22 (P): CB 32.301 32.301 33.276 -0.975 RESID 23 (C): N 117.584 117.584 119.531 -1.947 RESID 23 (C): HA 4.369 4.369 4.690 -0.321 RESID 23 (C): C 173.409 173.409 172.884 0.525 RESID 23 (C): CA 58.325 58.325 56.943 1.383 RESID 23 (C): CB 30.008 30.008 30.236 -0.228 RESID 23 (C): H 8.265 8.265 8.629 -0.364 RESID 24 (E): N 131.184 131.184 126.226 4.958 RESID 24 (E): HA 4.539 4.539 4.540 -0.001 RESID 24 (E): C 174.814 174.814 174.557 0.257 RESID 24 (E): CA 54.416 54.416 54.557 -0.141 RESID 24 (E): CB 30.172 30.172 32.086 -1.914 RESID 24 (E): H 8.594 8.594 8.523 0.071 RESID 25 (A): N 128.937 128.937 126.561 2.376 RESID 25 (A): HA 4.180 4.180 4.675 -0.495 RESID 25 (A): C 178.154 178.154 177.842 0.312 RESID 25 (A): CA 52.809 52.809 51.346 1.463 RESID 25 (A): CB 20.779 20.779 19.483 1.296 RESID 25 (A): H 8.555 8.555 8.547 0.008 RESID 26 (E): N 119.582 119.582 123.140 -3.558 RESID 26 (E): HA 4.268 4.268 4.266 0.002 RESID 26 (E): C 175.916 175.916 176.758 -0.842 RESID 26 (E): CA 56.345 56.345 57.199 -0.854 RESID 26 (E): CB 31.091 31.091 30.594 0.497 RESID 26 (E): H 8.613 8.613 8.800 -0.187 RESID 27 (H): N 115.533 115.533 119.387 -3.854 RESID 27 (H): C 175.986 175.986 175.802 0.184 RESID 27 (H): CA 54.711 54.711 54.762 -0.051 RESID 27 (H): CB 32.077 32.077 32.786 -0.709 RESID 27 (H): H 7.418 7.418 8.056 -0.638 RESID 28 (S): HA 4.255 4.255 4.129 0.126 RESID 28 (S): C 174.619 174.619 175.570 -0.951 RESID 28 (S): CA 60.985 60.985 61.612 -0.627 RESID 28 (S): CB 62.890 62.890 63.353 -0.464 RESID 29 (S): N 114.287 114.287 116.152 -1.865 RESID 29 (S): HA 4.405 4.405 4.273 0.132 RESID 29 (S): C 174.305 174.305 175.221 -0.916 RESID 29 (S): CA 58.564 58.564 60.554 -1.990 RESID 29 (S): CB 62.953 62.953 63.597 -0.644 RESID 29 (S): H 8.207 8.207 8.259 -0.052 RESID 30 (E): N 122.312 122.312 121.068 1.244 RESID 30 (E): HA 4.690 4.690 4.517 0.173 RESID 30 (E): C 175.373 175.373 176.303 -0.930 RESID 30 (E): CA 54.894 54.894 56.616 -1.722 RESID 30 (E): CB 31.495 31.495 30.567 0.928 RESID 30 (E): H 7.798 7.798 7.670 0.128 RESID 31 (L): N 118.829 118.829 123.937 -5.108 RESID 31 (L): HA 4.686 4.686 4.844 -0.158 RESID 31 (L): C 177.013 177.013 176.289 0.724 RESID 31 (L): CA 54.627 54.627 54.242 0.385 RESID 31 (L): CB 43.640 43.640 44.161 -0.521 RESID 31 (L): H 8.084 8.084 8.929 -0.845 RESID 32 (S): N 115.422 115.422 117.488 -2.066 RESID 32 (S): HA 4.863 4.863 4.967 -0.104 RESID 32 (S): C 173.966 173.966 174.058 -0.092 RESID 32 (S): CA 57.745 57.745 57.230 0.515 RESID 32 (S): CB 64.735 64.735 64.195 0.540 RESID 32 (S): H 8.054 8.054 8.596 -0.542 RESID 33 (F): N 116.920 116.920 120.049 -3.129 RESID 33 (F): HA 4.889 4.889 5.007 -0.118 RESID 33 (F): C 173.660 173.660 173.222 0.438 RESID 33 (F): CA 56.261 56.261 56.882 -0.621 RESID 33 (F): CB 39.272 39.272 41.508 -2.236 RESID 33 (F): H 8.697 8.697 8.724 -0.027 RESID 34 (E): N 119.852 119.852 120.193 -0.341 RESID 34 (E): HA 4.622 4.622 4.802 -0.180 RESID 34 (E): C 176.044 176.044 175.822 0.222 RESID 34 (E): CA 53.759 53.759 54.011 -0.252 RESID 34 (E): CB 31.878 31.878 31.958 -0.080 RESID 34 (E): H 8.616 8.616 8.872 -0.256 RESID 35 (I): N 118.386 118.386 121.137 -2.751 RESID 35 (I): HA 3.173 3.173 3.730 -0.557 RESID 35 (I): C 177.205 177.205 177.159 0.046 RESID 35 (I): CA 64.926 64.926 63.410 1.516 RESID 35 (I): CB 38.013 38.013 36.743 1.270 RESID 35 (I): H 8.428 8.428 8.615 -0.187 RESID 36 (G): N 114.528 114.528 115.535 -1.007 RESID 36 (G): C 173.669 173.669 173.862 -0.193 RESID 36 (G): CA 44.601 44.601 44.636 -0.035 RESID 36 (G): H 8.568 8.568 8.547 0.021 RESID 37 (A): N 123.910 123.910 125.091 -1.181 RESID 37 (A): HA 3.975 3.975 4.215 -0.240 RESID 37 (A): C 175.106 175.106 176.513 -1.407 RESID 37 (A): CA 53.061 53.061 52.132 0.929 RESID 37 (A): CB 19.337 19.337 18.970 0.367 RESID 37 (A): H 7.564 7.564 7.688 -0.124 RESID 38 (I): N 120.298 120.298 124.015 -3.717 RESID 38 (I): HA 4.867 4.867 4.592 0.275 RESID 38 (I): C 174.910 174.910 175.143 -0.233 RESID 38 (I): CA 58.050 58.050 58.825 -0.775 RESID 38 (I): CB 38.080 38.080 37.754 0.326 RESID 38 (I): H 7.843 7.843 8.095 -0.252 RESID 39 (F): N 124.481 124.481 125.228 -0.747 RESID 39 (F): HA 4.889 4.889 5.182 -0.293 RESID 39 (F): C 175.106 175.106 175.690 -0.584 RESID 39 (F): CA 55.542 55.542 55.869 -0.327 RESID 39 (F): CB 42.173 42.173 42.834 -0.661 RESID 39 (F): H 8.884 8.884 8.368 0.516 RESID 40 (E): N 117.747 117.747 119.415 -1.668 RESID 40 (E): HA 4.788 4.788 4.668 0.120 RESID 40 (E): C 175.797 175.797 175.564 0.233 RESID 40 (E): CA 53.945 53.945 55.421 -1.476 RESID 40 (E): CB 32.928 32.928 33.657 -0.730 RESID 40 (E): H 9.047 9.047 8.485 0.562 RESID 41 (D): N 120.461 120.461 122.149 -1.688 RESID 41 (D): HA 4.331 4.331 4.340 -0.009 RESID 41 (D): C 175.720 175.720 174.661 1.059 RESID 41 (D): CA 54.842 54.842 55.038 -0.195 RESID 41 (D): CB 39.241 39.241 39.919 -0.678 RESID 41 (D): H 8.875 8.875 8.600 0.275 RESID 42 (V): N 120.471 120.471 120.608 -0.137 RESID 42 (V): HA 4.788 4.788 4.296 0.492 RESID 42 (V): C 176.652 176.652 175.722 0.930 RESID 42 (V): CA 62.583 62.583 63.250 -0.667 RESID 42 (V): CB 31.408 31.408 31.818 -0.410 RESID 42 (V): H 8.932 8.932 7.852 1.080 RESID 43 (Q): N 124.450 124.450 126.438 -1.988 RESID 43 (Q): HA 4.859 4.859 4.733 0.126 RESID 43 (Q): C 174.928 174.928 175.136 -0.208 RESID 43 (Q): CA 53.436 53.436 53.874 -0.438 RESID 43 (Q): CB 33.482 33.482 32.258 1.224 RESID 43 (Q): H 9.057 9.057 8.905 0.152 RESID 44 (T): N 116.345 116.345 117.213 -0.868 RESID 44 (T): HA 4.149 4.149 4.434 -0.285 RESID 44 (T): C 174.138 174.138 174.621 -0.483 RESID 44 (T): CA 64.288 64.288 62.212 2.076 RESID 44 (T): CB 69.164 69.164 69.433 -0.269 RESID 44 (T): H 8.640 8.640 8.471 0.169 RESID 45 (S): N 119.635 119.635 120.420 -0.785 RESID 45 (S): HA 4.670 4.670 4.500 0.170 RESID 45 (S): C 174.304 174.304 175.369 -1.065 RESID 45 (S): CA 57.064 57.064 58.169 -1.105 RESID 45 (S): CB 65.275 65.275 64.251 1.024 RESID 45 (S): H 7.971 7.971 8.442 -0.471 RESID 46 (R): N 120.482 120.482 119.690 0.792 RESID 46 (R): HA 4.170 4.170 4.247 -0.077 RESID 46 (R): C 176.486 176.486 175.852 0.634 RESID 46 (R): CA 57.675 57.675 57.400 0.275 RESID 46 (R): CB 30.019 30.019 30.210 -0.191 RESID 46 (R): H 8.491 8.491 8.550 -0.059 RESID 47 (E): N 121.489 121.489 122.451 -0.962 RESID 47 (E): HA 4.820 4.820 4.491 0.329 RESID 47 (E): C 173.926 173.926 174.499 -0.573 RESID 47 (E): CA 52.716 52.716 53.908 -1.192 RESID 47 (E): CB 30.039 30.039 29.016 1.023 RESID 47 (E): H 8.530 8.530 8.137 0.393 RESID 48 (P): HA 4.363 4.363 4.327 0.036 RESID 48 (P): C 177.954 177.954 176.761 1.193 RESID 48 (P): CA 63.672 63.672 63.609 0.062 RESID 48 (P): CB 31.798 31.798 31.322 0.476 RESID 49 (G): N 110.220 110.220 111.298 -1.078 RESID 49 (G): C 174.196 174.196 173.601 0.595 RESID 49 (G): CA 44.965 44.965 44.723 0.242 RESID 49 (G): H 8.660 8.660 8.168 0.492 RESID 50 (W): N 120.527 120.527 121.004 -0.477 RESID 50 (W): HA 5.098 5.098 5.328 -0.230 RESID 50 (W): C 175.686 175.686 175.193 0.493 RESID 50 (W): CA 56.460 56.460 56.515 -0.055 RESID 50 (W): CB 31.745 31.745 31.657 0.088 RESID 50 (W): H 8.025 8.025 7.827 0.198 RESID 51 (L): N 123.575 123.575 119.586 3.989 RESID 51 (L): HA 4.966 4.966 5.191 -0.225 RESID 51 (L): C 175.162 175.162 175.501 -0.339 RESID 51 (L): CA 52.643 52.643 53.316 -0.672 RESID 51 (L): CB 44.214 44.214 46.145 -1.931 RESID 51 (L): H 9.635 9.635 9.137 0.498 RESID 52 (E): N 119.825 119.825 119.536 0.289 RESID 52 (E): HA 5.180 5.180 5.589 -0.409 RESID 52 (E): C 175.082 175.082 175.898 -0.816 RESID 52 (E): CA 54.693 54.693 54.698 -0.005 RESID 52 (E): CB 32.735 32.735 33.282 -0.547 RESID 52 (E): H 9.144 9.144 8.632 0.512 RESID 53 (G): N 106.528 106.528 110.970 -4.442 RESID 53 (G): C 170.278 170.278 172.804 -2.526 RESID 53 (G): CA 45.500 45.500 44.732 0.768 RESID 53 (G): H 8.500 8.500 8.009 0.491 RESID 54 (T): N 115.540 115.540 119.530 -3.990 RESID 54 (T): HA 5.334 5.334 4.677 0.657 RESID 54 (T): C 173.549 173.549 173.547 0.002 RESID 54 (T): CA 61.186 61.186 63.059 -1.873 RESID 54 (T): CB 69.935 69.935 69.542 0.393 RESID 54 (T): H 9.085 9.085 8.618 0.467 RESID 55 (L): N 128.613 128.613 129.354 -0.741 RESID 55 (L): HA 4.842 4.842 4.730 0.112 RESID 55 (L): C 176.045 176.045 176.321 -0.276 RESID 55 (L): CA 53.387 53.387 53.299 0.088 RESID 55 (L): CB 45.579 45.579 43.453 2.126 RESID 55 (L): H 9.368 9.368 8.578 0.790 RESID 56 (N): N 128.674 128.674 125.421 3.253 RESID 56 (N): HA 4.403 4.403 4.407 -0.004 RESID 56 (N): C 175.457 175.457 175.153 0.304 RESID 56 (N): CA 54.126 54.126 53.966 0.160 RESID 56 (N): CB 37.291 37.291 37.695 -0.404 RESID 56 (N): H 9.670 9.670 9.364 0.306 RESID 57 (G): N 102.683 102.683 103.749 -1.066 RESID 57 (G): C 173.175 173.175 173.456 -0.281 RESID 57 (G): CA 45.263 45.263 45.026 0.237 RESID 57 (G): H 8.441 8.441 8.579 -0.138 RESID 58 (K): N 122.749 122.749 120.587 2.162 RESID 58 (K): HA 4.621 4.621 4.722 -0.101 RESID 58 (K): C 173.237 173.237 175.221 -1.984 RESID 58 (K): CA 54.962 54.962 55.397 -0.434 RESID 58 (K): CB 34.303 34.303 34.460 -0.157 RESID 58 (K): H 7.847 7.847 7.772 0.075 RESID 59 (R): N 127.435 127.435 128.435 -1.000 RESID 59 (R): HA 5.417 5.417 5.487 -0.070 RESID 59 (R): C 176.486 176.486 175.601 0.885 RESID 59 (R): CA 54.079 54.079 55.171 -1.092 RESID 59 (R): CB 31.815 31.815 32.774 -0.959 RESID 59 (R): H 8.741 8.741 8.824 -0.083 RESID 60 (G): N 112.447 112.447 110.291 2.156 RESID 60 (G): C 170.709 170.709 172.221 -1.512 RESID 60 (G): CA 45.648 45.648 45.071 0.577 RESID 60 (G): H 8.745 8.745 7.965 0.780 RESID 61 (L): N 117.631 117.631 121.715 -4.084 RESID 61 (L): HA 5.330 5.330 4.715 0.615 RESID 61 (L): C 178.461 178.461 176.448 2.013 RESID 61 (L): CA 54.784 54.784 55.539 -0.755 RESID 61 (L): CB 44.075 44.075 42.605 1.470 RESID 61 (L): H 8.527 8.527 8.152 0.375 RESID 62 (I): N 121.463 121.463 124.474 -3.011 RESID 62 (I): HA 4.899 4.899 4.847 0.052 RESID 62 (I): C 172.776 172.776 173.484 -0.708 RESID 62 (I): CA 58.089 58.089 58.142 -0.053 RESID 62 (I): CB 43.821 43.821 40.710 3.111 RESID 62 (I): H 9.387 9.387 9.355 0.032 RESID 63 (P): HA 3.610 3.610 3.494 0.116 RESID 63 (P): C 179.007 179.007 176.858 2.149 RESID 63 (P): CA 62.475 62.475 62.140 0.335 RESID 63 (P): CB 30.637 30.637 30.712 -0.075 RESID 64 (Q): N 124.254 124.254 126.370 -2.116 RESID 64 (Q): HA 3.624 3.624 3.785 -0.161 RESID 64 (Q): C 176.210 176.210 177.666 -1.456 RESID 64 (Q): CA 58.984 58.984 59.233 -0.249 RESID 64 (Q): CB 28.212 28.212 28.537 -0.325 RESID 64 (Q): H 8.045 8.045 7.844 0.201 RESID 65 (N): N 111.289 111.289 117.102 -5.813 RESID 65 (N): HA 4.722 4.722 4.593 0.129 RESID 65 (N): C 175.720 175.720 176.636 -0.916 RESID 65 (N): CA 53.734 53.734 55.567 -1.833 RESID 65 (N): CB 36.735 36.735 38.098 -1.363 RESID 65 (N): H 8.543 8.543 8.433 0.110 RESID 66 (Y): N 118.333 118.333 115.901 2.432 RESID 66 (Y): HA 4.906 4.906 4.884 0.022 RESID 66 (Y): C 175.641 175.641 175.424 0.217 RESID 66 (Y): CA 57.121 57.121 56.265 0.856 RESID 66 (Y): CB 37.682 37.682 38.678 -0.996 RESID 66 (Y): H 7.919 7.919 7.731 0.188 RESID 67 (V): N 108.796 108.796 112.239 -3.443 RESID 67 (V): HA 5.441 5.441 5.158 0.283 RESID 67 (V): C 173.714 173.714 174.402 -0.688 RESID 67 (V): CA 57.990 57.990 58.897 -0.906 RESID 67 (V): CB 35.467 35.467 35.596 -0.129 RESID 67 (V): H 7.341 7.341 7.329 0.012 RESID 68 (K): N 120.974 120.974 121.448 -0.474 RESID 68 (K): HA 4.692 4.692 4.597 0.095 RESID 68 (K): C 175.962 175.962 175.290 0.672 RESID 68 (K): CA 54.108 54.108 54.617 -0.509 RESID 68 (K): CB 35.051 35.051 36.375 -1.324 RESID 68 (K): H 8.907 8.907 8.643 0.264 RESID 69 (L): N 126.343 126.343 127.153 -0.810 RESID 69 (L): HA 4.392 4.392 4.511 -0.119 RESID 69 (L): C 176.293 176.293 177.020 -0.727 RESID 69 (L): CA 55.627 55.627 55.235 0.392 RESID 69 (L): CB 41.278 41.278 41.414 -0.136 RESID 69 (L): H 8.791 8.791 8.716 0.075 N HA C CA CB H RESID 9 (S): ----- -0.165 ----- 0.024 -0.070 ----- RESID 10 (H): ----- -0.284 0.368 0.940 1.123 ----- RESID 11 (M): 0.873 -0.150 0.974 0.986 -2.446 0.924 RESID 12 (I): 0.854 -0.419 1.202 0.566 0.974 -0.067 RESID 13 (R): -3.480 0.171 -1.502 -0.879 -0.749 0.151 RESID 14 (S): 0.998 0.090 -0.040 -0.648 0.817 -0.320 RESID 15 (R): 1.441 0.353 -0.608 -0.264 2.465 0.598 RESID 16 (K): -3.608 0.235 0.065 -0.066 0.363 0.107 RESID 17 (A): -2.955 0.202 -1.574 0.165 0.254 -0.176 RESID 18 (R): -0.170 0.774 1.436 -1.982 0.182 0.380 RESID 19 (A): -3.136 0.060 1.090 0.853 1.867 0.753 RESID 20 (V): -0.870 0.030 -1.689 -1.377 0.230 0.849 RESID 21 (Y): 0.666 0.010 -1.995 -0.540 1.462 -0.244 RESID 22 (P): ----- -0.151 0.221 -0.160 -0.975 ----- RESID 23 (C): -1.947 -0.321 0.525 1.383 -0.228 -0.364 RESID 24 (E): 4.958 -0.001 0.257 -0.141 -1.914 0.071 RESID 25 (A): 2.376 -0.495 0.312 1.463 1.296 0.008 RESID 26 (E): -3.558 0.002 -0.842 -0.854 0.497 -0.187 RESID 27 (H): -3.854 ----- 0.184 -0.051 -0.709 -0.638 RESID 28 (S): ----- 0.126 -0.951 -0.627 -0.464 ----- RESID 29 (S): -1.865 0.132 -0.916 -1.990 -0.644 -0.052 RESID 30 (E): 1.244 0.173 -0.930 -1.722 0.928 0.128 RESID 31 (L): -5.108 -0.158 0.724 0.385 -0.521 -0.845 RESID 32 (S): -2.066 -0.104 -0.092 0.515 0.540 -0.542 RESID 33 (F): -3.129 -0.118 0.438 -0.621 -2.236 -0.027 RESID 34 (E): -0.341 -0.180 0.222 -0.252 -0.080 -0.256 RESID 35 (I): -2.751 -0.557 0.046 1.516 1.270 -0.187 RESID 36 (G): -1.007 ----- -0.193 -0.035 ----- 0.021 RESID 37 (A): -1.181 -0.240 -1.407 0.929 0.367 -0.124 RESID 38 (I): -3.717 0.275 -0.233 -0.775 0.326 -0.252 RESID 39 (F): -0.747 -0.293 -0.584 -0.327 -0.661 0.516 RESID 40 (E): -1.668 0.120 0.233 -1.476 -0.730 0.562 RESID 41 (D): -1.688 -0.009 1.059 -0.195 -0.678 0.275 RESID 42 (V): -0.137 0.492 0.930 -0.667 -0.410 1.080 RESID 43 (Q): -1.988 0.126 -0.208 -0.438 1.224 0.152 RESID 44 (T): -0.868 -0.285 -0.483 2.076 -0.269 0.169 RESID 45 (S): -0.785 0.170 -1.065 -1.105 1.024 -0.471 RESID 46 (R): 0.792 -0.077 0.634 0.275 -0.191 -0.059 RESID 47 (E): -0.962 0.329 -0.573 -1.192 1.023 0.393 RESID 48 (P): ----- 0.036 1.193 0.062 0.476 ----- RESID 49 (G): -1.078 ----- 0.595 0.242 ----- 0.492 RESID 50 (W): -0.477 -0.230 0.493 -0.055 0.088 0.198 RESID 51 (L): 3.989 -0.225 -0.339 -0.672 -1.931 0.498 RESID 52 (E): 0.289 -0.409 -0.816 -0.005 -0.547 0.512 RESID 53 (G): -4.442 ----- -2.526 0.768 ----- 0.491 RESID 54 (T): -3.990 0.657 0.002 -1.873 0.393 0.467 RESID 55 (L): -0.741 0.112 -0.276 0.088 2.126 0.790 RESID 56 (N): 3.253 -0.004 0.304 0.160 -0.404 0.306 RESID 57 (G): -1.066 ----- -0.281 0.237 ----- -0.138 RESID 58 (K): 2.162 -0.101 -1.984 -0.434 -0.157 0.075 RESID 59 (R): -1.000 -0.070 0.885 -1.092 -0.959 -0.083 RESID 60 (G): 2.156 ----- -1.512 0.577 ----- 0.780 RESID 61 (L): -4.084 0.615 2.013 -0.755 1.470 0.375 RESID 62 (I): -3.011 0.052 -0.708 -0.053 3.111 0.032 RESID 63 (P): ----- 0.116 2.149 0.335 -0.075 ----- RESID 64 (Q): -2.116 -0.161 -1.456 -0.249 -0.325 0.201 RESID 65 (N): -5.813 0.129 -0.916 -1.833 -1.363 0.110 RESID 66 (Y): 2.432 0.022 0.217 0.856 -0.996 0.188 RESID 67 (V): -3.443 0.283 -0.688 -0.906 -0.129 0.012 RESID 68 (K): -0.474 0.095 0.672 -0.509 -1.324 0.264 RESID 69 (L): -0.810 -0.119 -0.727 0.392 -0.136 0.075 DATA CS_STAT_INFO N RMS: 2.569 ppm Count: 56 Average Difference: 0.953 +/- 2.407 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 67 Average Difference: 0.011 +/- 0.339 ppm DATA CS_STAT_INFO C RMS: 0.992 ppm Count: 60 Average Difference: 0.145 +/- 0.989 ppm DATA CS_STAT_INFO CA RMS: 0.924 ppm Count: 62 Average Difference: 0.208 +/- 0.908 ppm DATA CS_STAT_INFO CB RMS: 1.113 ppm Count: 56 Average Difference: -0.064 +/- 1.121 ppm DATA CS_STAT_INFO HN RMS: 0.419 ppm Count: 56 Average Difference: -0.144 +/- 0.397 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (G): N 113.935 113.935 107.595 6.340 RESID 2 (G): CA 43.362 43.362 45.544 -2.182 RESID 2 (G): H 8.251 8.251 7.996 0.255 RESID 9 (S): HA 4.375 4.375 4.604 -0.229 RESID 9 (S): CA 58.422 58.422 57.192 1.230 RESID 9 (S): CB 63.552 63.552 64.812 -1.260 RESID 10 (H): HA 4.622 4.622 4.188 0.434 RESID 10 (H): C 174.853 174.853 174.137 0.716 RESID 10 (H): CA 55.967 55.967 55.488 0.479 RESID 10 (H): CB 30.242 30.242 28.581 1.661 RESID 11 (M): N 121.242 121.242 120.519 0.723 RESID 11 (M): HA 4.432 4.432 4.291 0.141 RESID 11 (M): C 175.804 175.804 176.245 -0.441 RESID 11 (M): CA 55.487 55.487 54.271 1.216 RESID 11 (M): CB 32.712 32.712 32.488 0.224 RESID 11 (M): H 8.210 8.210 7.460 0.750 RESID 12 (I): N 122.708 122.708 126.846 -4.138 RESID 12 (I): HA 4.173 4.173 3.791 0.382 RESID 12 (I): C 175.916 175.916 175.221 0.695 RESID 12 (I): CA 60.878 60.878 61.170 -0.292 RESID 12 (I): CB 38.534 38.534 35.471 3.063 RESID 12 (I): H 8.236 8.236 8.601 -0.365 RESID 13 (R): N 125.079 125.079 122.610 2.469 RESID 13 (R): HA 4.472 4.472 4.509 -0.037 RESID 13 (R): C 175.573 175.573 174.699 0.874 RESID 13 (R): CA 55.645 55.645 54.733 0.912 RESID 13 (R): CB 31.256 31.256 32.321 -1.065 RESID 13 (R): H 8.386 8.386 7.798 0.588 RESID 14 (S): N 117.250 117.250 114.561 2.689 RESID 14 (S): HA 4.441 4.441 4.121 0.320 RESID 14 (S): C 174.090 174.090 173.736 0.354 RESID 14 (S): CA 58.062 58.062 59.196 -1.134 RESID 14 (S): CB 63.638 63.638 62.694 0.944 RESID 14 (S): H 8.386 8.386 8.867 -0.481 RESID 15 (R): N 123.266 123.266 119.643 3.623 RESID 15 (R): HA 4.651 4.651 4.563 0.088 RESID 15 (R): C 174.913 174.913 175.449 -0.536 RESID 15 (R): CA 54.960 54.960 55.008 -0.048 RESID 15 (R): CB 31.574 31.574 32.292 -0.718 RESID 15 (R): H 8.721 8.721 8.289 0.432 RESID 16 (K): N 120.105 120.105 122.607 -2.502 RESID 16 (K): HA 5.315 5.315 5.090 0.225 RESID 16 (K): C 175.755 175.755 175.760 -0.005 RESID 16 (K): CA 54.926 54.926 55.633 -0.707 RESID 16 (K): CB 36.741 36.741 34.671 2.070 RESID 16 (K): H 8.406 8.406 8.441 -0.035 RESID 17 (A): N 118.564 118.564 121.149 -2.585 RESID 17 (A): HA 5.256 5.256 5.177 0.079 RESID 17 (A): C 173.884 173.884 175.310 -1.426 RESID 17 (A): CA 50.673 50.673 50.761 -0.088 RESID 17 (A): CB 23.580 23.580 23.463 0.117 RESID 17 (A): H 8.310 8.310 8.527 -0.217 RESID 18 (R): N 119.872 119.872 120.069 -0.197 RESID 18 (R): HA 5.755 5.755 5.114 0.641 RESID 18 (R): C 176.196 176.196 174.793 1.403 RESID 18 (R): CA 53.023 53.023 54.722 -1.699 RESID 18 (R): CB 34.603 34.603 34.464 0.139 RESID 18 (R): H 9.008 9.008 8.667 0.341 RESID 19 (A): N 127.577 127.577 129.958 -2.381 RESID 19 (A): HA 4.828 4.828 4.774 0.054 RESID 19 (A): C 178.887 178.887 177.701 1.186 RESID 19 (A): CA 53.215 53.215 52.729 0.486 RESID 19 (A): CB 21.164 21.164 19.108 2.056 RESID 19 (A): H 9.456 9.456 8.698 0.758 RESID 20 (V): N 120.989 120.989 118.999 1.990 RESID 20 (V): HA 4.233 4.233 4.212 0.021 RESID 20 (V): C 173.478 173.478 175.052 -1.574 RESID 20 (V): CA 61.659 61.659 61.980 -0.321 RESID 20 (V): CB 32.406 32.406 32.353 0.053 RESID 20 (V): H 9.261 9.261 8.326 0.935 RESID 21 (Y): N 120.793 120.793 119.858 0.935 RESID 21 (Y): HA 4.917 4.917 4.812 0.105 RESID 21 (Y): C 171.768 171.768 173.403 -1.635 RESID 21 (Y): CA 54.783 54.783 55.234 -0.451 RESID 21 (Y): CB 41.028 41.028 39.674 1.354 RESID 21 (Y): H 7.740 7.740 7.909 -0.169 RESID 22 (P): HA 4.569 4.569 4.790 -0.221 RESID 22 (P): C 175.447 175.447 175.113 0.334 RESID 22 (P): CA 61.784 61.784 62.368 -0.584 RESID 22 (P): CB 32.301 32.301 32.947 -0.646 RESID 23 (C): N 117.584 117.584 117.590 -0.006 RESID 23 (C): HA 4.369 4.369 4.797 -0.428 RESID 23 (C): C 173.409 173.409 173.150 0.259 RESID 23 (C): CA 58.325 58.325 56.469 1.856 RESID 23 (C): CB 30.008 30.008 30.632 -0.624 RESID 23 (C): H 8.265 8.265 8.070 0.195 RESID 24 (E): N 131.184 131.184 121.427 9.757 RESID 24 (E): HA 4.539 4.539 4.455 0.084 RESID 24 (E): C 174.814 174.814 174.338 0.476 RESID 24 (E): CA 54.416 54.416 54.937 -0.520 RESID 24 (E): CB 30.172 30.172 32.383 -2.211 RESID 24 (E): H 8.594 8.594 8.492 0.102 RESID 25 (A): N 128.937 128.937 126.599 2.338 RESID 25 (A): HA 4.180 4.180 4.380 -0.200 RESID 25 (A): C 178.154 178.154 177.297 0.857 RESID 25 (A): CA 52.809 52.809 52.158 0.651 RESID 25 (A): CB 20.779 20.779 19.559 1.220 RESID 25 (A): H 8.555 8.555 8.526 0.029 RESID 26 (E): N 119.582 119.582 123.136 -3.554 RESID 26 (E): HA 4.268 4.268 4.287 -0.019 RESID 26 (E): C 175.916 175.916 176.935 -1.019 RESID 26 (E): CA 56.345 56.345 57.031 -0.686 RESID 26 (E): CB 31.091 31.091 30.798 0.293 RESID 26 (E): H 8.613 8.613 8.769 -0.156 RESID 27 (H): N 115.533 115.533 120.413 -4.880 RESID 27 (H): C 175.986 175.986 176.044 -0.058 RESID 27 (H): CA 54.711 54.711 54.415 0.296 RESID 27 (H): CB 32.077 32.077 32.847 -0.770 RESID 27 (H): H 7.418 7.418 8.175 -0.757 RESID 28 (S): HA 4.255 4.255 4.213 0.042 RESID 28 (S): C 174.619 174.619 175.583 -0.964 RESID 28 (S): CA 60.985 60.985 61.221 -0.236 RESID 28 (S): CB 62.890 62.890 63.139 -0.249 RESID 29 (S): N 114.287 114.287 117.014 -2.727 RESID 29 (S): HA 4.405 4.405 4.291 0.114 RESID 29 (S): C 174.305 174.305 175.158 -0.853 RESID 29 (S): CA 58.564 58.564 61.022 -2.458 RESID 29 (S): CB 62.953 62.953 63.613 -0.660 RESID 29 (S): H 8.207 8.207 8.068 0.139 RESID 30 (E): N 122.312 122.312 120.324 1.988 RESID 30 (E): HA 4.690 4.690 4.490 0.200 RESID 30 (E): C 175.373 175.373 176.183 -0.810 RESID 30 (E): CA 54.894 54.894 56.049 -1.155 RESID 30 (E): CB 31.495 31.495 30.738 0.757 RESID 30 (E): H 7.798 7.798 7.460 0.338 RESID 31 (L): N 118.829 118.829 119.909 -1.080 RESID 31 (L): HA 4.686 4.686 4.870 -0.184 RESID 31 (L): C 177.013 177.013 175.484 1.529 RESID 31 (L): CA 54.627 54.627 53.902 0.725 RESID 31 (L): CB 43.640 43.640 45.868 -2.228 RESID 31 (L): H 8.084 8.084 8.365 -0.281 RESID 32 (S): N 115.422 115.422 114.580 0.842 RESID 32 (S): HA 4.863 4.863 4.882 -0.019 RESID 32 (S): C 173.966 173.966 173.806 0.160 RESID 32 (S): CA 57.745 57.745 57.387 0.358 RESID 32 (S): CB 64.735 64.735 65.088 -0.353 RESID 32 (S): H 8.054 8.054 8.409 -0.355 RESID 33 (F): N 116.920 116.920 119.504 -2.584 RESID 33 (F): HA 4.889 4.889 4.936 -0.047 RESID 33 (F): C 173.660 173.660 173.181 0.479 RESID 33 (F): CA 56.261 56.261 57.435 -1.174 RESID 33 (F): CB 39.272 39.272 39.987 -0.715 RESID 33 (F): H 8.697 8.697 8.696 0.001 RESID 34 (E): N 119.852 119.852 118.617 1.235 RESID 34 (E): HA 4.622 4.622 4.849 -0.227 RESID 34 (E): C 176.044 176.044 175.709 0.335 RESID 34 (E): CA 53.759 53.759 54.315 -0.555 RESID 34 (E): CB 31.878 31.878 33.567 -1.689 RESID 34 (E): H 8.616 8.616 8.677 -0.061 RESID 35 (I): N 118.386 118.386 120.116 -1.730 RESID 35 (I): HA 3.173 3.173 3.734 -0.561 RESID 35 (I): C 177.205 177.205 177.424 -0.219 RESID 35 (I): CA 64.926 64.926 63.168 1.758 RESID 35 (I): CB 38.013 38.013 37.373 0.640 RESID 35 (I): H 8.428 8.428 8.566 -0.138 RESID 36 (G): N 114.528 114.528 114.561 -0.033 RESID 36 (G): C 173.669 173.669 173.956 -0.287 RESID 36 (G): CA 44.601 44.601 44.696 -0.094 RESID 36 (G): H 8.568 8.568 8.768 -0.200 RESID 37 (A): N 123.910 123.910 125.392 -1.482 RESID 37 (A): HA 3.975 3.975 4.096 -0.121 RESID 37 (A): C 175.106 175.106 176.512 -1.406 RESID 37 (A): CA 53.061 53.061 52.041 1.020 RESID 37 (A): CB 19.337 19.337 18.570 0.767 RESID 37 (A): H 7.564 7.564 7.618 -0.054 RESID 38 (I): N 120.298 120.298 124.840 -4.542 RESID 38 (I): HA 4.867 4.867 4.301 0.566 RESID 38 (I): C 174.910 174.910 175.154 -0.244 RESID 38 (I): CA 58.050 58.050 59.241 -1.191 RESID 38 (I): CB 38.080 38.080 36.620 1.460 RESID 38 (I): H 7.843 7.843 7.826 0.017 RESID 39 (F): N 124.481 124.481 127.440 -2.959 RESID 39 (F): HA 4.889 4.889 5.145 -0.256 RESID 39 (F): C 175.106 175.106 175.808 -0.702 RESID 39 (F): CA 55.542 55.542 55.927 -0.385 RESID 39 (F): CB 42.173 42.173 41.989 0.184 RESID 39 (F): H 8.884 8.884 8.475 0.409 RESID 40 (E): N 117.747 117.747 118.579 -0.832 RESID 40 (E): HA 4.788 4.788 4.770 0.018 RESID 40 (E): C 175.797 175.797 175.354 0.443 RESID 40 (E): CA 53.945 53.945 55.333 -1.388 RESID 40 (E): CB 32.928 32.928 33.858 -0.930 RESID 40 (E): H 9.047 9.047 8.610 0.437 RESID 41 (D): N 120.461 120.461 119.979 0.482 RESID 41 (D): HA 4.331 4.331 4.509 -0.178 RESID 41 (D): C 175.720 175.720 175.033 0.687 RESID 41 (D): CA 54.842 54.842 55.030 -0.188 RESID 41 (D): CB 39.241 39.241 40.352 -1.111 RESID 41 (D): H 8.875 8.875 8.364 0.511 RESID 42 (V): N 120.471 120.471 120.587 -0.116 RESID 42 (V): HA 4.788 4.788 4.262 0.526 RESID 42 (V): C 176.652 176.652 176.058 0.594 RESID 42 (V): CA 62.583 62.583 62.817 -0.234 RESID 42 (V): CB 31.408 31.408 30.505 0.903 RESID 42 (V): H 8.932 8.932 8.082 0.850 RESID 43 (Q): N 124.450 124.450 126.146 -1.696 RESID 43 (Q): HA 4.859 4.859 4.724 0.135 RESID 43 (Q): C 174.928 174.928 175.421 -0.493 RESID 43 (Q): CA 53.436 53.436 53.296 0.140 RESID 43 (Q): CB 33.482 33.482 31.519 1.963 RESID 43 (Q): H 9.057 9.057 8.840 0.217 RESID 44 (T): N 116.345 116.345 116.489 -0.144 RESID 44 (T): HA 4.149 4.149 4.482 -0.333 RESID 44 (T): C 174.138 174.138 174.508 -0.370 RESID 44 (T): CA 64.288 64.288 62.439 1.849 RESID 44 (T): CB 69.164 69.164 69.519 -0.355 RESID 44 (T): H 8.640 8.640 8.470 0.170 RESID 45 (S): N 119.635 119.635 120.612 -0.977 RESID 45 (S): HA 4.670 4.670 4.661 0.009 RESID 45 (S): C 174.304 174.304 175.875 -1.571 RESID 45 (S): CA 57.064 57.064 56.847 0.217 RESID 45 (S): CB 65.275 65.275 64.531 0.744 RESID 45 (S): H 7.971 7.971 8.209 -0.238 RESID 46 (R): N 120.482 120.482 122.585 -2.103 RESID 46 (R): HA 4.170 4.170 4.173 -0.003 RESID 46 (R): C 176.486 176.486 176.042 0.444 RESID 46 (R): CA 57.675 57.675 58.064 -0.389 RESID 46 (R): CB 30.019 30.019 30.507 -0.488 RESID 46 (R): H 8.491 8.491 8.432 0.059 RESID 47 (E): N 121.489 121.489 119.826 1.663 RESID 47 (E): HA 4.820 4.820 4.498 0.322 RESID 47 (E): C 173.926 173.926 174.982 -1.056 RESID 47 (E): CA 52.716 52.716 54.149 -1.433 RESID 47 (E): CB 30.039 30.039 29.210 0.829 RESID 47 (E): H 8.530 8.530 8.030 0.500 RESID 48 (P): HA 4.363 4.363 4.392 -0.029 RESID 48 (P): C 177.954 177.954 177.076 0.878 RESID 48 (P): CA 63.672 63.672 63.629 0.043 RESID 48 (P): CB 31.798 31.798 31.923 -0.125 RESID 49 (G): N 110.220 110.220 111.164 -0.944 RESID 49 (G): C 174.196 174.196 173.575 0.621 RESID 49 (G): CA 44.965 44.965 44.953 0.012 RESID 49 (G): H 8.660 8.660 8.603 0.057 RESID 50 (W): N 120.527 120.527 120.236 0.291 RESID 50 (W): HA 5.098 5.098 5.446 -0.348 RESID 50 (W): C 175.686 175.686 175.216 0.470 RESID 50 (W): CA 56.460 56.460 56.142 0.318 RESID 50 (W): CB 31.745 31.745 31.559 0.186 RESID 50 (W): H 8.025 8.025 7.527 0.498 RESID 51 (L): N 123.575 123.575 120.211 3.364 RESID 51 (L): HA 4.966 4.966 5.020 -0.054 RESID 51 (L): C 175.162 175.162 175.744 -0.582 RESID 51 (L): CA 52.643 52.643 53.200 -0.557 RESID 51 (L): CB 44.214 44.214 46.119 -1.905 RESID 51 (L): H 9.635 9.635 9.119 0.516 RESID 52 (E): N 119.825 119.825 120.766 -0.941 RESID 52 (E): HA 5.180 5.180 5.350 -0.170 RESID 52 (E): C 175.082 175.082 176.199 -1.117 RESID 52 (E): CA 54.693 54.693 55.100 -0.407 RESID 52 (E): CB 32.735 32.735 31.821 0.914 RESID 52 (E): H 9.144 9.144 8.515 0.629 RESID 53 (G): N 106.528 106.528 112.018 -5.490 RESID 53 (G): C 170.278 170.278 173.351 -3.073 RESID 53 (G): CA 45.500 45.500 44.441 1.059 RESID 53 (G): H 8.500 8.500 8.152 0.348 RESID 54 (T): N 115.540 115.540 122.351 -6.811 RESID 54 (T): HA 5.334 5.334 4.674 0.660 RESID 54 (T): C 173.549 173.549 173.679 -0.130 RESID 54 (T): CA 61.186 61.186 63.160 -1.974 RESID 54 (T): CB 69.935 69.935 69.587 0.348 RESID 54 (T): H 9.085 9.085 8.952 0.133 RESID 55 (L): N 128.613 128.613 129.949 -1.336 RESID 55 (L): HA 4.842 4.842 4.768 0.074 RESID 55 (L): C 176.045 176.045 176.344 -0.299 RESID 55 (L): CA 53.387 53.387 53.244 0.143 RESID 55 (L): CB 45.579 45.579 44.172 1.407 RESID 55 (L): H 9.368 9.368 8.457 0.911 RESID 56 (N): N 128.674 128.674 123.601 5.073 RESID 56 (N): HA 4.403 4.403 4.432 -0.029 RESID 56 (N): C 175.457 175.457 175.788 -0.331 RESID 56 (N): CA 54.126 54.126 55.729 -1.603 RESID 56 (N): CB 37.291 37.291 37.436 -0.145 RESID 56 (N): H 9.670 9.670 9.115 0.555 RESID 57 (G): N 102.683 102.683 109.165 -6.482 RESID 57 (G): C 173.175 173.175 172.475 0.700 RESID 57 (G): CA 45.263 45.263 45.269 -0.006 RESID 57 (G): H 8.441 8.441 8.404 0.037 RESID 58 (K): N 122.749 122.749 121.654 1.095 RESID 58 (K): HA 4.621 4.621 4.622 -0.001 RESID 58 (K): C 173.237 173.237 175.115 -1.878 RESID 58 (K): CA 54.962 54.962 55.263 -0.301 RESID 58 (K): CB 34.303 34.303 35.087 -0.784 RESID 58 (K): H 7.847 7.847 7.690 0.157 RESID 59 (R): N 127.435 127.435 128.496 -1.061 RESID 59 (R): HA 5.417 5.417 4.932 0.485 RESID 59 (R): C 176.486 176.486 175.631 0.855 RESID 59 (R): CA 54.079 54.079 55.843 -1.764 RESID 59 (R): CB 31.815 31.815 31.810 0.005 RESID 59 (R): H 8.741 8.741 8.740 0.001 RESID 60 (G): N 112.447 112.447 110.480 1.967 RESID 60 (G): C 170.709 170.709 172.581 -1.872 RESID 60 (G): CA 45.648 45.648 44.827 0.821 RESID 60 (G): H 8.745 8.745 7.876 0.869 RESID 61 (L): N 117.631 117.631 121.670 -4.039 RESID 61 (L): HA 5.330 5.330 4.842 0.488 RESID 61 (L): C 178.461 178.461 176.395 2.066 RESID 61 (L): CA 54.784 54.784 55.330 -0.546 RESID 61 (L): CB 44.075 44.075 42.537 1.538 RESID 61 (L): H 8.527 8.527 8.037 0.490 RESID 62 (I): N 121.463 121.463 124.219 -2.756 RESID 62 (I): HA 4.899 4.899 4.835 0.064 RESID 62 (I): C 172.776 172.776 173.456 -0.680 RESID 62 (I): CA 58.089 58.089 58.119 -0.030 RESID 62 (I): CB 43.821 43.821 40.948 2.873 RESID 62 (I): H 9.387 9.387 9.191 0.196 RESID 63 (P): HA 3.610 3.610 3.890 -0.280 RESID 63 (P): C 179.007 179.007 177.494 1.513 RESID 63 (P): CA 62.475 62.475 62.072 0.403 RESID 63 (P): CB 30.637 30.637 30.782 -0.145 RESID 64 (Q): N 124.254 124.254 126.048 -1.794 RESID 64 (Q): HA 3.624 3.624 3.846 -0.222 RESID 64 (Q): C 176.210 176.210 177.752 -1.542 RESID 64 (Q): CA 58.984 58.984 58.670 0.314 RESID 64 (Q): CB 28.212 28.212 27.815 0.397 RESID 64 (Q): H 8.045 8.045 8.072 -0.027 RESID 65 (N): N 111.289 111.289 117.599 -6.310 RESID 65 (N): HA 4.722 4.722 4.607 0.115 RESID 65 (N): C 175.720 175.720 176.570 -0.850 RESID 65 (N): CA 53.734 53.734 55.318 -1.584 RESID 65 (N): CB 36.735 36.735 38.205 -1.470 RESID 65 (N): H 8.543 8.543 8.272 0.271 RESID 66 (Y): N 118.333 118.333 115.903 2.430 RESID 66 (Y): HA 4.906 4.906 4.954 -0.048 RESID 66 (Y): C 175.641 175.641 174.936 0.705 RESID 66 (Y): CA 57.121 57.121 56.681 0.440 RESID 66 (Y): CB 37.682 37.682 38.781 -1.099 RESID 66 (Y): H 7.919 7.919 7.770 0.149 RESID 67 (V): N 108.796 108.796 110.414 -1.618 RESID 67 (V): HA 5.441 5.441 5.073 0.368 RESID 67 (V): C 173.714 173.714 174.755 -1.041 RESID 67 (V): CA 57.990 57.990 58.985 -0.995 RESID 67 (V): CB 35.467 35.467 35.266 0.201 RESID 67 (V): H 7.341 7.341 7.268 0.073 RESID 68 (K): N 120.974 120.974 124.845 -3.871 RESID 68 (K): HA 4.692 4.692 4.632 0.060 RESID 68 (K): C 175.962 175.962 175.653 0.309 RESID 68 (K): CA 54.108 54.108 54.417 -0.309 RESID 68 (K): CB 35.051 35.051 34.516 0.535 RESID 68 (K): H 8.907 8.907 8.659 0.248 RESID 69 (L): N 126.343 126.343 128.279 -1.936 RESID 69 (L): HA 4.392 4.392 4.365 0.027 RESID 69 (L): C 176.293 176.293 177.135 -0.842 RESID 69 (L): CA 55.627 55.627 55.061 0.566 RESID 69 (L): CB 41.278 41.278 41.171 0.107 RESID 69 (L): H 8.791 8.791 8.730 0.061 N HA C CA CB H RESID 9 (S): ----- -0.229 ----- 1.230 -1.260 ----- RESID 10 (H): ----- 0.434 0.716 0.479 1.661 ----- RESID 11 (M): 0.723 0.141 -0.441 1.216 0.224 0.750 RESID 12 (I): -4.138 0.382 0.695 -0.292 3.063 -0.365 RESID 13 (R): 2.469 -0.037 0.874 0.912 -1.065 0.588 RESID 14 (S): 2.689 0.320 0.354 -1.134 0.944 -0.481 RESID 15 (R): 3.623 0.088 -0.536 -0.048 -0.718 0.432 RESID 16 (K): -2.502 0.225 -0.005 -0.707 2.070 -0.035 RESID 17 (A): -2.585 0.079 -1.426 -0.088 0.117 -0.217 RESID 18 (R): -0.197 0.641 1.403 -1.699 0.139 0.341 RESID 19 (A): -2.381 0.054 1.186 0.486 2.056 0.758 RESID 20 (V): 1.990 0.021 -1.574 -0.321 0.053 0.935 RESID 21 (Y): 0.935 0.105 -1.635 -0.451 1.354 -0.169 RESID 22 (P): ----- -0.221 0.334 -0.584 -0.646 ----- RESID 23 (C): -0.006 -0.428 0.259 1.856 -0.624 0.195 RESID 24 (E): 9.757 0.084 0.476 -0.520 -2.211 0.102 RESID 25 (A): 2.338 -0.200 0.857 0.651 1.220 0.029 RESID 26 (E): -3.554 -0.019 -1.019 -0.686 0.293 -0.156 RESID 27 (H): -4.880 ----- -0.058 0.296 -0.770 -0.757 RESID 28 (S): ----- 0.042 -0.964 -0.236 -0.249 ----- RESID 29 (S): -2.727 0.114 -0.853 -2.458 -0.660 0.139 RESID 30 (E): 1.988 0.200 -0.810 -1.155 0.757 0.338 RESID 31 (L): -1.080 -0.184 1.529 0.725 -2.228 -0.281 RESID 32 (S): 0.842 -0.019 0.160 0.358 -0.353 -0.355 RESID 33 (F): -2.584 -0.047 0.479 -1.174 -0.715 0.001 RESID 34 (E): 1.235 -0.227 0.335 -0.555 -1.689 -0.061 RESID 35 (I): -1.730 -0.561 -0.219 1.758 0.640 -0.138 RESID 36 (G): -0.033 ----- -0.287 -0.094 ----- -0.200 RESID 37 (A): -1.482 -0.121 -1.406 1.020 0.767 -0.054 RESID 38 (I): -4.542 0.566 -0.244 -1.191 1.460 0.017 RESID 39 (F): -2.959 -0.256 -0.702 -0.385 0.184 0.409 RESID 40 (E): -0.832 0.018 0.443 -1.388 -0.930 0.437 RESID 41 (D): 0.482 -0.178 0.687 -0.188 -1.111 0.511 RESID 42 (V): -0.116 0.526 0.594 -0.234 0.903 0.850 RESID 43 (Q): -1.696 0.135 -0.493 0.140 1.963 0.217 RESID 44 (T): -0.144 -0.333 -0.370 1.849 -0.355 0.170 RESID 45 (S): -0.977 0.009 -1.571 0.217 0.744 -0.238 RESID 46 (R): -2.103 -0.003 0.444 -0.389 -0.488 0.059 RESID 47 (E): 1.663 0.322 -1.056 -1.433 0.829 0.500 RESID 48 (P): ----- -0.029 0.878 0.043 -0.125 ----- RESID 49 (G): -0.944 ----- 0.621 0.012 ----- 0.057 RESID 50 (W): 0.291 -0.348 0.470 0.318 0.186 0.498 RESID 51 (L): 3.364 -0.054 -0.582 -0.557 -1.905 0.516 RESID 52 (E): -0.941 -0.170 -1.117 -0.407 0.914 0.629 RESID 53 (G): -5.490 ----- -3.073 1.059 ----- 0.348 RESID 54 (T): -6.811 0.660 -0.130 -1.974 0.348 0.133 RESID 55 (L): -1.336 0.074 -0.299 0.143 1.407 0.911 RESID 56 (N): 5.073 -0.029 -0.331 -1.603 -0.145 0.555 RESID 57 (G): -6.482 ----- 0.700 -0.006 ----- 0.037 RESID 58 (K): 1.095 -0.001 -1.878 -0.301 -0.784 0.157 RESID 59 (R): -1.061 0.485 0.855 -1.764 0.005 0.001 RESID 60 (G): 1.967 ----- -1.872 0.821 ----- 0.869 RESID 61 (L): -4.039 0.488 2.066 -0.546 1.538 0.490 RESID 62 (I): -2.756 0.064 -0.680 -0.030 2.873 0.196 RESID 63 (P): ----- -0.280 1.513 0.403 -0.145 ----- RESID 64 (Q): -1.794 -0.222 -1.542 0.314 0.397 -0.027 RESID 65 (N): -6.310 0.115 -0.850 -1.584 -1.470 0.271 RESID 66 (Y): 2.430 -0.048 0.705 0.440 -1.099 0.149 RESID 67 (V): -1.618 0.368 -1.041 -0.995 0.201 0.073 RESID 68 (K): -3.871 0.060 0.309 -0.309 0.535 0.248 RESID 69 (L): -1.936 0.027 -0.842 0.566 0.107 0.061 DATA CS_STAT_INFO N RMS: 3.198 ppm Count: 56 Average Difference: 0.667 +/- 3.155 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 67 Average Difference: -0.024 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 1.011 ppm Count: 60 Average Difference: 0.166 +/- 1.006 ppm DATA CS_STAT_INFO CA RMS: 0.976 ppm Count: 62 Average Difference: 0.199 +/- 0.963 ppm DATA CS_STAT_INFO CB RMS: 1.175 ppm Count: 56 Average Difference: -0.147 +/- 1.177 ppm DATA CS_STAT_INFO HN RMS: 0.409 ppm Count: 56 Average Difference: -0.191 +/- 0.365 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (G): N 113.935 113.935 110.576 3.359 RESID 2 (G): CA 43.362 43.362 44.666 -1.304 RESID 2 (G): H 8.251 8.251 8.681 -0.430 RESID 9 (S): HA 4.375 4.375 4.461 -0.086 RESID 9 (S): CA 58.422 58.422 57.907 0.515 RESID 9 (S): CB 63.552 63.552 64.189 -0.637 RESID 10 (H): HA 4.622 4.622 4.833 -0.211 RESID 10 (H): C 174.853 174.853 173.491 1.362 RESID 10 (H): CA 55.967 55.967 56.093 -0.126 RESID 10 (H): CB 30.242 30.242 31.417 -1.175 RESID 11 (M): N 121.242 121.242 118.530 2.712 RESID 11 (M): HA 4.432 4.432 4.206 0.226 RESID 11 (M): C 175.804 175.804 175.422 0.382 RESID 11 (M): CA 55.487 55.487 55.730 -0.243 RESID 11 (M): CB 32.712 32.712 31.512 1.200 RESID 11 (M): H 8.210 8.210 8.715 -0.505 RESID 12 (I): N 122.708 122.708 117.030 5.678 RESID 12 (I): HA 4.173 4.173 3.964 0.209 RESID 12 (I): C 175.916 175.916 175.964 -0.048 RESID 12 (I): CA 60.878 60.878 61.130 -0.252 RESID 12 (I): CB 38.534 38.534 37.471 1.063 RESID 12 (I): H 8.236 8.236 7.943 0.293 RESID 13 (R): N 125.079 125.079 123.506 1.573 RESID 13 (R): HA 4.472 4.472 4.146 0.326 RESID 13 (R): C 175.573 175.573 176.261 -0.688 RESID 13 (R): CA 55.645 55.645 56.911 -1.266 RESID 13 (R): CB 31.256 31.256 29.008 2.248 RESID 13 (R): H 8.386 8.386 7.732 0.654 RESID 14 (S): N 117.250 117.250 118.243 -0.993 RESID 14 (S): HA 4.441 4.441 4.254 0.187 RESID 14 (S): C 174.090 174.090 173.885 0.205 RESID 14 (S): CA 58.062 58.062 59.071 -1.009 RESID 14 (S): CB 63.638 63.638 62.858 0.780 RESID 14 (S): H 8.386 8.386 8.532 -0.146 RESID 15 (R): N 123.266 123.266 123.549 -0.283 RESID 15 (R): HA 4.651 4.651 4.400 0.251 RESID 15 (R): C 174.913 174.913 175.832 -0.919 RESID 15 (R): CA 54.960 54.960 54.522 0.438 RESID 15 (R): CB 31.574 31.574 31.800 -0.226 RESID 15 (R): H 8.721 8.721 8.259 0.462 RESID 16 (K): N 120.105 120.105 118.508 1.597 RESID 16 (K): HA 5.315 5.315 5.137 0.178 RESID 16 (K): C 175.755 175.755 175.429 0.326 RESID 16 (K): CA 54.926 54.926 54.944 -0.018 RESID 16 (K): CB 36.741 36.741 36.647 0.094 RESID 16 (K): H 8.406 8.406 8.365 0.041 RESID 17 (A): N 118.564 118.564 120.750 -2.186 RESID 17 (A): HA 5.256 5.256 5.065 0.191 RESID 17 (A): C 173.884 173.884 174.903 -1.019 RESID 17 (A): CA 50.673 50.673 51.110 -0.437 RESID 17 (A): CB 23.580 23.580 23.376 0.204 RESID 17 (A): H 8.310 8.310 8.698 -0.388 RESID 18 (R): N 119.872 119.872 120.270 -0.398 RESID 18 (R): HA 5.755 5.755 5.078 0.677 RESID 18 (R): C 176.196 176.196 175.045 1.151 RESID 18 (R): CA 53.023 53.023 54.679 -1.656 RESID 18 (R): CB 34.603 34.603 34.481 0.122 RESID 18 (R): H 9.008 9.008 8.401 0.607 RESID 19 (A): N 127.577 127.577 129.806 -2.229 RESID 19 (A): HA 4.828 4.828 4.659 0.169 RESID 19 (A): C 178.887 178.887 177.554 1.333 RESID 19 (A): CA 53.215 53.215 52.762 0.453 RESID 19 (A): CB 21.164 21.164 19.234 1.930 RESID 19 (A): H 9.456 9.456 8.555 0.901 RESID 20 (V): N 120.989 120.989 122.335 -1.346 RESID 20 (V): HA 4.233 4.233 4.246 -0.013 RESID 20 (V): C 173.478 173.478 175.120 -1.642 RESID 20 (V): CA 61.659 61.659 62.945 -1.286 RESID 20 (V): CB 32.406 32.406 32.485 -0.079 RESID 20 (V): H 9.261 9.261 8.502 0.759 RESID 21 (Y): N 120.793 120.793 119.919 0.874 RESID 21 (Y): HA 4.917 4.917 4.923 -0.006 RESID 21 (Y): C 171.768 171.768 173.345 -1.577 RESID 21 (Y): CA 54.783 54.783 55.160 -0.377 RESID 21 (Y): CB 41.028 41.028 40.050 0.978 RESID 21 (Y): H 7.740 7.740 8.084 -0.344 RESID 22 (P): HA 4.569 4.569 4.665 -0.096 RESID 22 (P): C 175.447 175.447 175.316 0.131 RESID 22 (P): CA 61.784 61.784 62.087 -0.303 RESID 22 (P): CB 32.301 32.301 32.867 -0.566 RESID 23 (C): N 117.584 117.584 119.634 -2.050 RESID 23 (C): HA 4.369 4.369 4.581 -0.212 RESID 23 (C): C 173.409 173.409 172.797 0.612 RESID 23 (C): CA 58.325 58.325 57.705 0.620 RESID 23 (C): CB 30.008 30.008 30.637 -0.628 RESID 23 (C): H 8.265 8.265 8.492 -0.227 RESID 24 (E): N 131.184 131.184 126.855 4.329 RESID 24 (E): HA 4.539 4.539 4.577 -0.038 RESID 24 (E): C 174.814 174.814 174.952 -0.138 RESID 24 (E): CA 54.416 54.416 54.826 -0.410 RESID 24 (E): CB 30.172 30.172 30.568 -0.396 RESID 24 (E): H 8.594 8.594 8.557 0.037 RESID 25 (A): N 128.937 128.937 128.247 0.690 RESID 25 (A): HA 4.180 4.180 4.523 -0.343 RESID 25 (A): C 178.154 178.154 177.601 0.553 RESID 25 (A): CA 52.809 52.809 51.834 0.975 RESID 25 (A): CB 20.779 20.779 20.193 0.586 RESID 25 (A): H 8.555 8.555 8.014 0.541 RESID 26 (E): N 119.582 119.582 122.628 -3.046 RESID 26 (E): HA 4.268 4.268 4.097 0.171 RESID 26 (E): C 175.916 175.916 175.564 0.352 RESID 26 (E): CA 56.345 56.345 57.113 -0.768 RESID 26 (E): CB 31.091 31.091 29.490 1.601 RESID 26 (E): H 8.613 8.613 8.609 0.004 RESID 27 (H): N 115.533 115.533 118.555 -3.022 RESID 27 (H): C 175.986 175.986 175.159 0.827 RESID 27 (H): CA 54.711 54.711 55.966 -1.255 RESID 27 (H): CB 32.077 32.077 30.855 1.222 RESID 27 (H): H 7.418 7.418 8.136 -0.718 RESID 28 (S): HA 4.255 4.255 4.400 -0.145 RESID 28 (S): C 174.619 174.619 175.822 -1.203 RESID 28 (S): CA 60.985 60.985 60.542 0.443 RESID 28 (S): CB 62.890 62.890 63.865 -0.975 RESID 29 (S): N 114.287 114.287 116.830 -2.543 RESID 29 (S): HA 4.405 4.405 4.236 0.169 RESID 29 (S): C 174.305 174.305 174.690 -0.385 RESID 29 (S): CA 58.564 58.564 60.257 -1.693 RESID 29 (S): CB 62.953 62.953 63.585 -0.632 RESID 29 (S): H 8.207 8.207 8.551 -0.344 RESID 30 (E): N 122.312 122.312 121.912 0.400 RESID 30 (E): HA 4.690 4.690 4.525 0.165 RESID 30 (E): C 175.373 175.373 175.561 -0.188 RESID 30 (E): CA 54.894 54.894 56.535 -1.641 RESID 30 (E): CB 31.495 31.495 30.413 1.082 RESID 30 (E): H 7.798 7.798 7.857 -0.059 RESID 31 (L): N 118.829 118.829 124.465 -5.636 RESID 31 (L): HA 4.686 4.686 4.728 -0.042 RESID 31 (L): C 177.013 177.013 176.718 0.295 RESID 31 (L): CA 54.627 54.627 54.583 0.044 RESID 31 (L): CB 43.640 43.640 43.691 -0.052 RESID 31 (L): H 8.084 8.084 8.666 -0.582 RESID 32 (S): N 115.422 115.422 116.026 -0.604 RESID 32 (S): HA 4.863 4.863 5.091 -0.228 RESID 32 (S): C 173.966 173.966 173.952 0.014 RESID 32 (S): CA 57.745 57.745 57.625 0.120 RESID 32 (S): CB 64.735 64.735 65.343 -0.608 RESID 32 (S): H 8.054 8.054 8.508 -0.455 RESID 33 (F): N 116.920 116.920 120.163 -3.243 RESID 33 (F): HA 4.889 4.889 4.908 -0.019 RESID 33 (F): C 173.660 173.660 173.187 0.473 RESID 33 (F): CA 56.261 56.261 57.236 -0.975 RESID 33 (F): CB 39.272 39.272 40.765 -1.493 RESID 33 (F): H 8.697 8.697 8.765 -0.068 RESID 34 (E): N 119.852 119.852 119.498 0.354 RESID 34 (E): HA 4.622 4.622 4.813 -0.191 RESID 34 (E): C 176.044 176.044 176.383 -0.339 RESID 34 (E): CA 53.759 53.759 54.280 -0.521 RESID 34 (E): CB 31.878 31.878 32.258 -0.380 RESID 34 (E): H 8.616 8.616 8.856 -0.240 RESID 35 (I): N 118.386 118.386 120.535 -2.149 RESID 35 (I): HA 3.173 3.173 3.788 -0.615 RESID 35 (I): C 177.205 177.205 177.409 -0.204 RESID 35 (I): CA 64.926 64.926 63.471 1.455 RESID 35 (I): CB 38.013 38.013 36.873 1.140 RESID 35 (I): H 8.428 8.428 8.580 -0.152 RESID 36 (G): N 114.528 114.528 115.882 -1.354 RESID 36 (G): C 173.669 173.669 173.896 -0.227 RESID 36 (G): CA 44.601 44.601 44.637 -0.036 RESID 36 (G): H 8.568 8.568 8.725 -0.157 RESID 37 (A): N 123.910 123.910 125.657 -1.747 RESID 37 (A): HA 3.975 3.975 4.149 -0.174 RESID 37 (A): C 175.106 175.106 176.011 -0.905 RESID 37 (A): CA 53.061 53.061 51.826 1.235 RESID 37 (A): CB 19.337 19.337 19.049 0.287 RESID 37 (A): H 7.564 7.564 7.663 -0.099 RESID 38 (I): N 120.298 120.298 123.832 -3.534 RESID 38 (I): HA 4.867 4.867 4.235 0.632 RESID 38 (I): C 174.910 174.910 174.997 -0.087 RESID 38 (I): CA 58.050 58.050 59.053 -1.003 RESID 38 (I): CB 38.080 38.080 37.482 0.598 RESID 38 (I): H 7.843 7.843 8.041 -0.198 RESID 39 (F): N 124.481 124.481 126.073 -1.592 RESID 39 (F): HA 4.889 4.889 5.401 -0.512 RESID 39 (F): C 175.106 175.106 175.372 -0.266 RESID 39 (F): CA 55.542 55.542 55.634 -0.092 RESID 39 (F): CB 42.173 42.173 42.063 0.110 RESID 39 (F): H 8.884 8.884 8.638 0.246 RESID 40 (E): N 117.747 117.747 120.708 -2.961 RESID 40 (E): HA 4.788 4.788 4.757 0.031 RESID 40 (E): C 175.797 175.797 176.205 -0.408 RESID 40 (E): CA 53.945 53.945 55.304 -1.359 RESID 40 (E): CB 32.928 32.928 33.345 -0.417 RESID 40 (E): H 9.047 9.047 8.592 0.455 RESID 41 (D): N 120.461 120.461 120.384 0.077 RESID 41 (D): HA 4.331 4.331 4.286 0.045 RESID 41 (D): C 175.720 175.720 175.087 0.633 RESID 41 (D): CA 54.842 54.842 55.210 -0.368 RESID 41 (D): CB 39.241 39.241 40.066 -0.825 RESID 41 (D): H 8.875 8.875 8.495 0.380 RESID 42 (V): N 120.471 120.471 118.570 1.901 RESID 42 (V): HA 4.788 4.788 4.115 0.673 RESID 42 (V): C 176.652 176.652 176.281 0.371 RESID 42 (V): CA 62.583 62.583 63.398 -0.815 RESID 42 (V): CB 31.408 31.408 31.044 0.364 RESID 42 (V): H 8.932 8.932 7.806 1.126 RESID 43 (Q): N 124.450 124.450 127.014 -2.564 RESID 43 (Q): HA 4.859 4.859 4.666 0.193 RESID 43 (Q): C 174.928 174.928 175.439 -0.511 RESID 43 (Q): CA 53.436 53.436 54.048 -0.612 RESID 43 (Q): CB 33.482 33.482 32.689 0.793 RESID 43 (Q): H 9.057 9.057 8.934 0.123 RESID 44 (T): N 116.345 116.345 116.725 -0.380 RESID 44 (T): HA 4.149 4.149 4.451 -0.302 RESID 44 (T): C 174.138 174.138 174.222 -0.084 RESID 44 (T): CA 64.288 64.288 62.369 1.919 RESID 44 (T): CB 69.164 69.164 69.309 -0.145 RESID 44 (T): H 8.640 8.640 8.418 0.222 RESID 45 (S): N 119.635 119.635 120.791 -1.156 RESID 45 (S): HA 4.670 4.670 4.798 -0.128 RESID 45 (S): C 174.304 174.304 174.531 -0.227 RESID 45 (S): CA 57.064 57.064 57.597 -0.533 RESID 45 (S): CB 65.275 65.275 64.427 0.849 RESID 45 (S): H 7.971 7.971 8.298 -0.327 RESID 46 (R): N 120.482 120.482 119.898 0.584 RESID 46 (R): HA 4.170 4.170 4.243 -0.073 RESID 46 (R): C 176.486 176.486 176.191 0.295 RESID 46 (R): CA 57.675 57.675 57.355 0.320 RESID 46 (R): CB 30.019 30.019 30.185 -0.166 RESID 46 (R): H 8.491 8.491 8.613 -0.122 RESID 47 (E): N 121.489 121.489 122.333 -0.844 RESID 47 (E): HA 4.820 4.820 4.535 0.285 RESID 47 (E): C 173.926 173.926 174.697 -0.771 RESID 47 (E): CA 52.716 52.716 54.020 -1.304 RESID 47 (E): CB 30.039 30.039 28.889 1.151 RESID 47 (E): H 8.530 8.530 8.293 0.237 RESID 48 (P): HA 4.363 4.363 4.562 -0.199 RESID 48 (P): C 177.954 177.954 177.176 0.778 RESID 48 (P): CA 63.672 63.672 64.174 -0.501 RESID 48 (P): CB 31.798 31.798 31.844 -0.046 RESID 49 (G): N 110.220 110.220 110.809 -0.589 RESID 49 (G): C 174.196 174.196 173.775 0.421 RESID 49 (G): CA 44.965 44.965 44.860 0.105 RESID 49 (G): H 8.660 8.660 8.620 0.040 RESID 50 (W): N 120.527 120.527 120.482 0.045 RESID 50 (W): HA 5.098 5.098 5.391 -0.293 RESID 50 (W): C 175.686 175.686 175.275 0.411 RESID 50 (W): CA 56.460 56.460 56.366 0.094 RESID 50 (W): CB 31.745 31.745 31.630 0.115 RESID 50 (W): H 8.025 8.025 7.854 0.171 RESID 51 (L): N 123.575 123.575 119.985 3.590 RESID 51 (L): HA 4.966 4.966 5.065 -0.099 RESID 51 (L): C 175.162 175.162 175.759 -0.597 RESID 51 (L): CA 52.643 52.643 53.195 -0.552 RESID 51 (L): CB 44.214 44.214 46.284 -2.070 RESID 51 (L): H 9.635 9.635 9.027 0.608 RESID 52 (E): N 119.825 119.825 120.866 -1.041 RESID 52 (E): HA 5.180 5.180 5.223 -0.043 RESID 52 (E): C 175.082 175.082 176.266 -1.184 RESID 52 (E): CA 54.693 54.693 54.519 0.174 RESID 52 (E): CB 32.735 32.735 31.425 1.310 RESID 52 (E): H 9.144 9.144 8.435 0.709 RESID 53 (G): N 106.528 106.528 112.091 -5.563 RESID 53 (G): C 170.278 170.278 172.980 -2.702 RESID 53 (G): CA 45.500 45.500 45.044 0.456 RESID 53 (G): H 8.500 8.500 8.173 0.327 RESID 54 (T): N 115.540 115.540 119.071 -3.531 RESID 54 (T): HA 5.334 5.334 4.647 0.687 RESID 54 (T): C 173.549 173.549 173.252 0.297 RESID 54 (T): CA 61.186 61.186 62.546 -1.360 RESID 54 (T): CB 69.935 69.935 69.882 0.053 RESID 54 (T): H 9.085 9.085 8.710 0.375 RESID 55 (L): N 128.613 128.613 130.320 -1.707 RESID 55 (L): HA 4.842 4.842 4.852 -0.010 RESID 55 (L): C 176.045 176.045 176.079 -0.034 RESID 55 (L): CA 53.387 53.387 53.468 -0.081 RESID 55 (L): CB 45.579 45.579 43.906 1.673 RESID 55 (L): H 9.368 9.368 8.756 0.612 RESID 56 (N): N 128.674 128.674 124.035 4.639 RESID 56 (N): HA 4.403 4.403 4.382 0.021 RESID 56 (N): C 175.457 175.457 175.318 0.139 RESID 56 (N): CA 54.126 54.126 54.611 -0.485 RESID 56 (N): CB 37.291 37.291 37.406 -0.115 RESID 56 (N): H 9.670 9.670 9.448 0.222 RESID 57 (G): N 102.683 102.683 104.510 -1.827 RESID 57 (G): C 173.175 173.175 173.470 -0.295 RESID 57 (G): CA 45.263 45.263 44.904 0.359 RESID 57 (G): H 8.441 8.441 8.261 0.180 RESID 58 (K): N 122.749 122.749 123.943 -1.194 RESID 58 (K): HA 4.621 4.621 4.465 0.156 RESID 58 (K): C 173.237 173.237 175.237 -2.000 RESID 58 (K): CA 54.962 54.962 55.408 -0.446 RESID 58 (K): CB 34.303 34.303 33.351 0.952 RESID 58 (K): H 7.847 7.847 8.013 -0.166 RESID 59 (R): N 127.435 127.435 128.352 -0.917 RESID 59 (R): HA 5.417 5.417 5.349 0.068 RESID 59 (R): C 176.486 176.486 175.398 1.088 RESID 59 (R): CA 54.079 54.079 55.112 -1.033 RESID 59 (R): CB 31.815 31.815 32.796 -0.981 RESID 59 (R): H 8.741 8.741 8.698 0.043 RESID 60 (G): N 112.447 112.447 111.630 0.817 RESID 60 (G): C 170.709 170.709 172.530 -1.821 RESID 60 (G): CA 45.648 45.648 45.144 0.504 RESID 60 (G): H 8.745 8.745 8.093 0.652 RESID 61 (L): N 117.631 117.631 122.405 -4.774 RESID 61 (L): HA 5.330 5.330 4.734 0.596 RESID 61 (L): C 178.461 178.461 176.359 2.102 RESID 61 (L): CA 54.784 54.784 55.778 -0.994 RESID 61 (L): CB 44.075 44.075 42.315 1.760 RESID 61 (L): H 8.527 8.527 8.040 0.487 RESID 62 (I): N 121.463 121.463 124.759 -3.296 RESID 62 (I): HA 4.899 4.899 4.789 0.110 RESID 62 (I): C 172.776 172.776 173.533 -0.757 RESID 62 (I): CA 58.089 58.089 57.995 0.094 RESID 62 (I): CB 43.821 43.821 40.708 3.113 RESID 62 (I): H 9.387 9.387 9.197 0.190 RESID 63 (P): HA 3.610 3.610 3.636 -0.026 RESID 63 (P): C 179.007 179.007 176.986 2.021 RESID 63 (P): CA 62.475 62.475 62.252 0.223 RESID 63 (P): CB 30.637 30.637 30.687 -0.050 RESID 64 (Q): N 124.254 124.254 127.173 -2.919 RESID 64 (Q): HA 3.624 3.624 3.770 -0.146 RESID 64 (Q): C 176.210 176.210 177.639 -1.429 RESID 64 (Q): CA 58.984 58.984 59.263 -0.279 RESID 64 (Q): CB 28.212 28.212 28.468 -0.257 RESID 64 (Q): H 8.045 8.045 7.824 0.221 RESID 65 (N): N 111.289 111.289 117.225 -5.936 RESID 65 (N): HA 4.722 4.722 4.575 0.147 RESID 65 (N): C 175.720 175.720 176.800 -1.080 RESID 65 (N): CA 53.734 53.734 55.379 -1.645 RESID 65 (N): CB 36.735 36.735 38.124 -1.389 RESID 65 (N): H 8.543 8.543 8.420 0.123 RESID 66 (Y): N 118.333 118.333 115.403 2.930 RESID 66 (Y): HA 4.906 4.906 4.967 -0.061 RESID 66 (Y): C 175.641 175.641 175.229 0.412 RESID 66 (Y): CA 57.121 57.121 56.093 1.028 RESID 66 (Y): CB 37.682 37.682 38.493 -0.811 RESID 66 (Y): H 7.919 7.919 7.597 0.322 RESID 67 (V): N 108.796 108.796 112.083 -3.287 RESID 67 (V): HA 5.441 5.441 5.040 0.401 RESID 67 (V): C 173.714 173.714 175.050 -1.336 RESID 67 (V): CA 57.990 57.990 58.704 -0.714 RESID 67 (V): CB 35.467 35.467 35.577 -0.110 RESID 67 (V): H 7.341 7.341 7.290 0.051 RESID 68 (K): N 120.974 120.974 122.019 -1.045 RESID 68 (K): HA 4.692 4.692 4.622 0.070 RESID 68 (K): C 175.962 175.962 175.769 0.193 RESID 68 (K): CA 54.108 54.108 54.556 -0.448 RESID 68 (K): CB 35.051 35.051 35.287 -0.236 RESID 68 (K): H 8.907 8.907 8.327 0.580 RESID 69 (L): N 126.343 126.343 128.146 -1.803 RESID 69 (L): HA 4.392 4.392 4.424 -0.032 RESID 69 (L): C 176.293 176.293 177.230 -0.937 RESID 69 (L): CA 55.627 55.627 55.493 0.134 RESID 69 (L): CB 41.278 41.278 41.200 0.078 RESID 69 (L): H 8.791 8.791 8.667 0.124 N HA C CA CB H RESID 9 (S): ----- -0.086 ----- 0.515 -0.637 ----- RESID 10 (H): ----- -0.211 1.362 -0.126 -1.175 ----- RESID 11 (M): 2.712 0.226 0.382 -0.243 1.200 -0.505 RESID 12 (I): 5.678 0.209 -0.048 -0.252 1.063 0.293 RESID 13 (R): 1.573 0.326 -0.688 -1.266 2.248 0.654 RESID 14 (S): -0.993 0.187 0.205 -1.009 0.780 -0.146 RESID 15 (R): -0.283 0.251 -0.919 0.438 -0.226 0.462 RESID 16 (K): 1.597 0.178 0.326 -0.018 0.094 0.041 RESID 17 (A): -2.186 0.191 -1.019 -0.437 0.204 -0.388 RESID 18 (R): -0.398 0.677 1.151 -1.656 0.122 0.607 RESID 19 (A): -2.229 0.169 1.333 0.453 1.930 0.901 RESID 20 (V): -1.346 -0.013 -1.642 -1.286 -0.079 0.759 RESID 21 (Y): 0.874 -0.006 -1.577 -0.377 0.978 -0.344 RESID 22 (P): ----- -0.096 0.131 -0.303 -0.566 ----- RESID 23 (C): -2.050 -0.212 0.612 0.620 -0.628 -0.227 RESID 24 (E): 4.329 -0.038 -0.138 -0.410 -0.396 0.037 RESID 25 (A): 0.690 -0.343 0.553 0.975 0.586 0.541 RESID 26 (E): -3.046 0.171 0.352 -0.768 1.601 0.004 RESID 27 (H): -3.022 ----- 0.827 -1.255 1.222 -0.718 RESID 28 (S): ----- -0.145 -1.203 0.443 -0.975 ----- RESID 29 (S): -2.543 0.169 -0.385 -1.693 -0.632 -0.344 RESID 30 (E): 0.400 0.165 -0.188 -1.641 1.082 -0.059 RESID 31 (L): -5.636 -0.042 0.295 0.044 -0.052 -0.582 RESID 32 (S): -0.604 -0.228 0.014 0.120 -0.608 -0.455 RESID 33 (F): -3.243 -0.019 0.473 -0.975 -1.493 -0.068 RESID 34 (E): 0.354 -0.191 -0.339 -0.521 -0.380 -0.240 RESID 35 (I): -2.149 -0.615 -0.204 1.455 1.140 -0.152 RESID 36 (G): -1.354 ----- -0.227 -0.036 ----- -0.157 RESID 37 (A): -1.747 -0.174 -0.905 1.235 0.287 -0.099 RESID 38 (I): -3.534 0.632 -0.087 -1.003 0.598 -0.198 RESID 39 (F): -1.592 -0.512 -0.266 -0.092 0.110 0.246 RESID 40 (E): -2.961 0.031 -0.408 -1.359 -0.417 0.455 RESID 41 (D): 0.077 0.045 0.633 -0.368 -0.825 0.380 RESID 42 (V): 1.901 0.673 0.371 -0.815 0.364 1.126 RESID 43 (Q): -2.564 0.193 -0.511 -0.612 0.793 0.123 RESID 44 (T): -0.380 -0.302 -0.084 1.919 -0.145 0.222 RESID 45 (S): -1.156 -0.128 -0.227 -0.533 0.849 -0.327 RESID 46 (R): 0.584 -0.073 0.295 0.320 -0.166 -0.122 RESID 47 (E): -0.844 0.285 -0.771 -1.304 1.151 0.237 RESID 48 (P): ----- -0.199 0.778 -0.501 -0.046 ----- RESID 49 (G): -0.589 ----- 0.421 0.105 ----- 0.040 RESID 50 (W): 0.045 -0.293 0.411 0.094 0.115 0.171 RESID 51 (L): 3.590 -0.099 -0.597 -0.552 -2.070 0.608 RESID 52 (E): -1.041 -0.043 -1.184 0.174 1.310 0.709 RESID 53 (G): -5.563 ----- -2.702 0.456 ----- 0.327 RESID 54 (T): -3.531 0.687 0.297 -1.360 0.053 0.375 RESID 55 (L): -1.707 -0.010 -0.034 -0.081 1.673 0.612 RESID 56 (N): 4.639 0.021 0.139 -0.485 -0.115 0.222 RESID 57 (G): -1.827 ----- -0.295 0.359 ----- 0.180 RESID 58 (K): -1.194 0.156 -2.000 -0.446 0.952 -0.166 RESID 59 (R): -0.917 0.068 1.088 -1.033 -0.981 0.043 RESID 60 (G): 0.817 ----- -1.821 0.504 ----- 0.652 RESID 61 (L): -4.774 0.596 2.102 -0.994 1.760 0.487 RESID 62 (I): -3.296 0.110 -0.757 0.094 3.113 0.190 RESID 63 (P): ----- -0.026 2.021 0.223 -0.050 ----- RESID 64 (Q): -2.919 -0.146 -1.429 -0.279 -0.257 0.221 RESID 65 (N): -5.936 0.147 -1.080 -1.645 -1.389 0.123 RESID 66 (Y): 2.930 -0.061 0.412 1.028 -0.811 0.322 RESID 67 (V): -3.287 0.401 -1.336 -0.714 -0.110 0.051 RESID 68 (K): -1.045 0.070 0.193 -0.448 -0.236 0.580 RESID 69 (L): -1.803 -0.032 -0.937 0.134 0.078 0.124 DATA CS_STAT_INFO N RMS: 2.660 ppm Count: 56 Average Difference: 0.878 +/- 2.534 ppm DATA CS_STAT_INFO HA RMS: 0.325 ppm Count: 67 Average Difference: -0.028 +/- 0.326 ppm DATA CS_STAT_INFO C RMS: 0.939 ppm Count: 60 Average Difference: 0.147 +/- 0.935 ppm DATA CS_STAT_INFO CA RMS: 0.845 ppm Count: 62 Average Difference: 0.298 +/- 0.797 ppm DATA CS_STAT_INFO CB RMS: 1.009 ppm Count: 56 Average Difference: -0.214 +/- 0.995 ppm DATA CS_STAT_INFO HN RMS: 0.416 ppm Count: 56 Average Difference: -0.132 +/- 0.398 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (G): N 113.935 113.935 107.531 6.404 RESID 2 (G): CA 43.362 43.362 45.556 -2.194 RESID 2 (G): H 8.251 8.251 8.254 -0.003 RESID 9 (S): HA 4.375 4.375 4.376 -0.001 RESID 9 (S): CA 58.422 58.422 58.881 -0.459 RESID 9 (S): CB 63.552 63.552 62.648 0.904 RESID 10 (H): HA 4.622 4.622 4.799 -0.177 RESID 10 (H): C 174.853 174.853 173.886 0.967 RESID 10 (H): CA 55.967 55.967 54.797 1.170 RESID 10 (H): CB 30.242 30.242 29.877 0.365 RESID 11 (M): N 121.242 121.242 121.337 -0.095 RESID 11 (M): HA 4.432 4.432 4.396 0.036 RESID 11 (M): C 175.804 175.804 177.288 -1.484 RESID 11 (M): CA 55.487 55.487 53.412 2.075 RESID 11 (M): CB 32.712 32.712 33.091 -0.379 RESID 11 (M): H 8.210 8.210 8.139 0.071 RESID 12 (I): N 122.708 122.708 122.826 -0.118 RESID 12 (I): HA 4.173 4.173 4.020 0.153 RESID 12 (I): C 175.916 175.916 174.949 0.967 RESID 12 (I): CA 60.878 60.878 61.061 -0.183 RESID 12 (I): CB 38.534 38.534 34.732 3.802 RESID 12 (I): H 8.236 8.236 8.267 -0.031 RESID 13 (R): N 125.079 125.079 125.553 -0.474 RESID 13 (R): HA 4.472 4.472 4.602 -0.130 RESID 13 (R): C 175.573 175.573 176.236 -0.663 RESID 13 (R): CA 55.645 55.645 55.627 0.018 RESID 13 (R): CB 31.256 31.256 31.543 -0.287 RESID 13 (R): H 8.386 8.386 7.897 0.489 RESID 14 (S): N 117.250 117.250 114.579 2.671 RESID 14 (S): HA 4.441 4.441 4.334 0.107 RESID 14 (S): C 174.090 174.090 174.705 -0.615 RESID 14 (S): CA 58.062 58.062 59.023 -0.961 RESID 14 (S): CB 63.638 63.638 62.326 1.312 RESID 14 (S): H 8.386 8.386 8.586 -0.200 RESID 15 (R): N 123.266 123.266 123.300 -0.034 RESID 15 (R): HA 4.651 4.651 4.373 0.278 RESID 15 (R): C 174.913 174.913 176.075 -1.162 RESID 15 (R): CA 54.960 54.960 55.306 -0.346 RESID 15 (R): CB 31.574 31.574 31.260 0.314 RESID 15 (R): H 8.721 8.721 8.485 0.236 RESID 16 (K): N 120.105 120.105 119.493 0.612 RESID 16 (K): HA 5.315 5.315 5.551 -0.236 RESID 16 (K): C 175.755 175.755 176.283 -0.528 RESID 16 (K): CA 54.926 54.926 54.828 0.098 RESID 16 (K): CB 36.741 36.741 36.017 0.724 RESID 16 (K): H 8.406 8.406 8.417 -0.011 RESID 17 (A): N 118.564 118.564 121.855 -3.291 RESID 17 (A): HA 5.256 5.256 4.987 0.269 RESID 17 (A): C 173.884 173.884 174.995 -1.111 RESID 17 (A): CA 50.673 50.673 51.405 -0.732 RESID 17 (A): CB 23.580 23.580 23.080 0.500 RESID 17 (A): H 8.310 8.310 8.310 0.000 RESID 18 (R): N 119.872 119.872 123.638 -3.766 RESID 18 (R): HA 5.755 5.755 4.941 0.814 RESID 18 (R): C 176.196 176.196 175.619 0.577 RESID 18 (R): CA 53.023 53.023 53.744 -0.721 RESID 18 (R): CB 34.603 34.603 33.260 1.343 RESID 18 (R): H 9.008 9.008 8.718 0.290 RESID 19 (A): N 127.577 127.577 130.602 -3.025 RESID 19 (A): HA 4.828 4.828 4.525 0.303 RESID 19 (A): C 178.887 178.887 177.464 1.423 RESID 19 (A): CA 53.215 53.215 52.753 0.462 RESID 19 (A): CB 21.164 21.164 19.153 2.011 RESID 19 (A): H 9.456 9.456 8.595 0.861 RESID 20 (V): N 120.989 120.989 120.460 0.529 RESID 20 (V): HA 4.233 4.233 4.332 -0.099 RESID 20 (V): C 173.478 173.478 174.891 -1.413 RESID 20 (V): CA 61.659 61.659 62.132 -0.473 RESID 20 (V): CB 32.406 32.406 32.370 0.036 RESID 20 (V): H 9.261 9.261 8.529 0.732 RESID 21 (Y): N 120.793 120.793 120.413 0.380 RESID 21 (Y): HA 4.917 4.917 4.841 0.076 RESID 21 (Y): C 171.768 171.768 173.649 -1.881 RESID 21 (Y): CA 54.783 54.783 55.438 -0.655 RESID 21 (Y): CB 41.028 41.028 40.139 0.889 RESID 21 (Y): H 7.740 7.740 8.056 -0.316 RESID 22 (P): HA 4.569 4.569 4.578 -0.009 RESID 22 (P): C 175.447 175.447 175.068 0.379 RESID 22 (P): CA 61.784 61.784 62.472 -0.688 RESID 22 (P): CB 32.301 32.301 32.965 -0.664 RESID 23 (C): N 117.584 117.584 118.882 -1.298 RESID 23 (C): HA 4.369 4.369 4.648 -0.279 RESID 23 (C): C 173.409 173.409 173.382 0.027 RESID 23 (C): CA 58.325 58.325 56.676 1.649 RESID 23 (C): CB 30.008 30.008 30.595 -0.587 RESID 23 (C): H 8.265 8.265 8.276 -0.011 RESID 24 (E): N 131.184 131.184 124.101 7.083 RESID 24 (E): HA 4.539 4.539 4.570 -0.031 RESID 24 (E): C 174.814 174.814 174.981 -0.167 RESID 24 (E): CA 54.416 54.416 54.910 -0.494 RESID 24 (E): CB 30.172 30.172 32.320 -2.148 RESID 24 (E): H 8.594 8.594 8.403 0.191 RESID 25 (A): N 128.937 128.937 123.979 4.958 RESID 25 (A): HA 4.180 4.180 4.652 -0.472 RESID 25 (A): C 178.154 178.154 177.077 1.077 RESID 25 (A): CA 52.809 52.809 51.323 1.486 RESID 25 (A): CB 20.779 20.779 20.122 0.657 RESID 25 (A): H 8.555 8.555 8.390 0.165 RESID 26 (E): N 119.582 119.582 123.780 -4.198 RESID 26 (E): HA 4.268 4.268 4.268 -0.000 RESID 26 (E): C 175.916 175.916 176.842 -0.926 RESID 26 (E): CA 56.345 56.345 57.295 -0.950 RESID 26 (E): CB 31.091 31.091 30.779 0.312 RESID 26 (E): H 8.613 8.613 8.951 -0.338 RESID 27 (H): N 115.533 115.533 116.792 -1.259 RESID 27 (H): C 175.986 175.986 173.876 2.110 RESID 27 (H): CA 54.711 54.711 56.420 -1.709 RESID 27 (H): CB 32.077 32.077 31.591 0.486 RESID 27 (H): H 7.418 7.418 7.796 -0.378 RESID 28 (S): HA 4.255 4.255 4.140 0.115 RESID 28 (S): C 174.619 174.619 174.007 0.612 RESID 28 (S): CA 60.985 60.985 59.502 1.483 RESID 28 (S): CB 62.890 62.890 62.381 0.509 RESID 29 (S): N 114.287 114.287 111.694 2.593 RESID 29 (S): HA 4.405 4.405 3.933 0.472 RESID 29 (S): C 174.305 174.305 173.886 0.419 RESID 29 (S): CA 58.564 58.564 59.345 -0.781 RESID 29 (S): CB 62.953 62.953 62.745 0.207 RESID 29 (S): H 8.207 8.207 8.312 -0.105 RESID 30 (E): N 122.312 122.312 120.215 2.097 RESID 30 (E): HA 4.690 4.690 4.385 0.305 RESID 30 (E): C 175.373 175.373 176.543 -1.170 RESID 30 (E): CA 54.894 54.894 56.990 -2.096 RESID 30 (E): CB 31.495 31.495 30.617 0.878 RESID 30 (E): H 7.798 7.798 7.579 0.219 RESID 31 (L): N 118.829 118.829 123.105 -4.276 RESID 31 (L): HA 4.686 4.686 4.795 -0.109 RESID 31 (L): C 177.013 177.013 176.126 0.887 RESID 31 (L): CA 54.627 54.627 53.745 0.882 RESID 31 (L): CB 43.640 43.640 44.110 -0.470 RESID 31 (L): H 8.084 8.084 8.645 -0.561 RESID 32 (S): N 115.422 115.422 117.604 -2.182 RESID 32 (S): HA 4.863 4.863 4.873 -0.010 RESID 32 (S): C 173.966 173.966 174.126 -0.160 RESID 32 (S): CA 57.745 57.745 57.737 0.008 RESID 32 (S): CB 64.735 64.735 64.036 0.699 RESID 32 (S): H 8.054 8.054 8.503 -0.449 RESID 33 (F): N 116.920 116.920 120.655 -3.735 RESID 33 (F): HA 4.889 4.889 5.026 -0.137 RESID 33 (F): C 173.660 173.660 173.291 0.369 RESID 33 (F): CA 56.261 56.261 56.913 -0.652 RESID 33 (F): CB 39.272 39.272 41.279 -2.007 RESID 33 (F): H 8.697 8.697 8.966 -0.269 RESID 34 (E): N 119.852 119.852 118.952 0.900 RESID 34 (E): HA 4.622 4.622 4.841 -0.219 RESID 34 (E): C 176.044 176.044 175.709 0.335 RESID 34 (E): CA 53.759 53.759 54.216 -0.457 RESID 34 (E): CB 31.878 31.878 33.451 -1.573 RESID 34 (E): H 8.616 8.616 8.757 -0.141 RESID 35 (I): N 118.386 118.386 121.067 -2.681 RESID 35 (I): HA 3.173 3.173 3.773 -0.600 RESID 35 (I): C 177.205 177.205 176.985 0.220 RESID 35 (I): CA 64.926 64.926 63.027 1.899 RESID 35 (I): CB 38.013 38.013 36.819 1.194 RESID 35 (I): H 8.428 8.428 8.648 -0.220 RESID 36 (G): N 114.528 114.528 114.335 0.193 RESID 36 (G): C 173.669 173.669 173.734 -0.065 RESID 36 (G): CA 44.601 44.601 44.601 -0.000 RESID 36 (G): H 8.568 8.568 8.441 0.127 RESID 37 (A): N 123.910 123.910 125.624 -1.714 RESID 37 (A): HA 3.975 3.975 4.133 -0.158 RESID 37 (A): C 175.106 175.106 175.968 -0.862 RESID 37 (A): CA 53.061 53.061 51.795 1.266 RESID 37 (A): CB 19.337 19.337 18.795 0.542 RESID 37 (A): H 7.564 7.564 7.726 -0.162 RESID 38 (I): N 120.298 120.298 124.211 -3.913 RESID 38 (I): HA 4.867 4.867 4.611 0.256 RESID 38 (I): C 174.910 174.910 175.186 -0.276 RESID 38 (I): CA 58.050 58.050 59.094 -1.044 RESID 38 (I): CB 38.080 38.080 37.458 0.622 RESID 38 (I): H 7.843 7.843 7.834 0.009 RESID 39 (F): N 124.481 124.481 126.126 -1.645 RESID 39 (F): HA 4.889 4.889 5.093 -0.204 RESID 39 (F): C 175.106 175.106 175.230 -0.124 RESID 39 (F): CA 55.542 55.542 55.899 -0.357 RESID 39 (F): CB 42.173 42.173 41.561 0.612 RESID 39 (F): H 8.884 8.884 8.770 0.114 RESID 40 (E): N 117.747 117.747 121.505 -3.758 RESID 40 (E): HA 4.788 4.788 4.597 0.191 RESID 40 (E): C 175.797 175.797 176.758 -0.961 RESID 40 (E): CA 53.945 53.945 54.983 -1.038 RESID 40 (E): CB 32.928 32.928 31.324 1.604 RESID 40 (E): H 9.047 9.047 8.461 0.586 RESID 41 (D): N 120.461 120.461 122.174 -1.713 RESID 41 (D): HA 4.331 4.331 4.171 0.160 RESID 41 (D): C 175.720 175.720 175.169 0.551 RESID 41 (D): CA 54.842 54.842 55.051 -0.209 RESID 41 (D): CB 39.241 39.241 40.109 -0.868 RESID 41 (D): H 8.875 8.875 8.526 0.349 RESID 42 (V): N 120.471 120.471 120.764 -0.293 RESID 42 (V): HA 4.788 4.788 4.430 0.358 RESID 42 (V): C 176.652 176.652 175.690 0.962 RESID 42 (V): CA 62.583 62.583 62.616 -0.033 RESID 42 (V): CB 31.408 31.408 32.073 -0.665 RESID 42 (V): H 8.932 8.932 7.777 1.155 RESID 43 (Q): N 124.450 124.450 126.452 -2.002 RESID 43 (Q): HA 4.859 4.859 4.715 0.144 RESID 43 (Q): C 174.928 174.928 174.700 0.228 RESID 43 (Q): CA 53.436 53.436 54.060 -0.624 RESID 43 (Q): CB 33.482 33.482 33.075 0.407 RESID 43 (Q): H 9.057 9.057 8.904 0.153 RESID 44 (T): N 116.345 116.345 116.574 -0.229 RESID 44 (T): HA 4.149 4.149 4.476 -0.328 RESID 44 (T): C 174.138 174.138 174.113 0.025 RESID 44 (T): CA 64.288 64.288 62.814 1.474 RESID 44 (T): CB 69.164 69.164 69.210 -0.046 RESID 44 (T): H 8.640 8.640 8.449 0.191 RESID 45 (S): N 119.635 119.635 121.921 -2.286 RESID 45 (S): HA 4.670 4.670 4.594 0.076 RESID 45 (S): C 174.304 174.304 175.354 -1.050 RESID 45 (S): CA 57.064 57.064 56.376 0.688 RESID 45 (S): CB 65.275 65.275 64.364 0.911 RESID 45 (S): H 7.971 7.971 8.129 -0.158 RESID 46 (R): N 120.482 120.482 120.694 -0.212 RESID 46 (R): HA 4.170 4.170 4.322 -0.152 RESID 46 (R): C 176.486 176.486 176.571 -0.085 RESID 46 (R): CA 57.675 57.675 57.640 0.035 RESID 46 (R): CB 30.019 30.019 30.554 -0.535 RESID 46 (R): H 8.491 8.491 8.599 -0.108 RESID 47 (E): N 121.489 121.489 121.315 0.174 RESID 47 (E): HA 4.820 4.820 4.526 0.294 RESID 47 (E): C 173.926 173.926 174.690 -0.764 RESID 47 (E): CA 52.716 52.716 54.316 -1.600 RESID 47 (E): CB 30.039 30.039 29.060 0.979 RESID 47 (E): H 8.530 8.530 7.772 0.758 RESID 48 (P): HA 4.363 4.363 4.374 -0.011 RESID 48 (P): C 177.954 177.954 177.134 0.820 RESID 48 (P): CA 63.672 63.672 63.922 -0.250 RESID 48 (P): CB 31.798 31.798 31.883 -0.085 RESID 49 (G): N 110.220 110.220 110.527 -0.307 RESID 49 (G): C 174.196 174.196 173.658 0.538 RESID 49 (G): CA 44.965 44.965 44.739 0.226 RESID 49 (G): H 8.660 8.660 8.549 0.111 RESID 50 (W): N 120.527 120.527 121.938 -1.411 RESID 50 (W): HA 5.098 5.098 5.484 -0.386 RESID 50 (W): C 175.686 175.686 175.556 0.130 RESID 50 (W): CA 56.460 56.460 56.335 0.125 RESID 50 (W): CB 31.745 31.745 30.479 1.266 RESID 50 (W): H 8.025 8.025 7.730 0.295 RESID 51 (L): N 123.575 123.575 122.337 1.238 RESID 51 (L): HA 4.966 4.966 5.046 -0.080 RESID 51 (L): C 175.162 175.162 176.234 -1.072 RESID 51 (L): CA 52.643 52.643 53.315 -0.672 RESID 51 (L): CB 44.214 44.214 44.566 -0.352 RESID 51 (L): H 9.635 9.635 9.130 0.505 RESID 52 (E): N 119.825 119.825 119.757 0.068 RESID 52 (E): HA 5.180 5.180 5.580 -0.400 RESID 52 (E): C 175.082 175.082 176.226 -1.144 RESID 52 (E): CA 54.693 54.693 54.802 -0.109 RESID 52 (E): CB 32.735 32.735 32.618 0.117 RESID 52 (E): H 9.144 9.144 8.516 0.628 RESID 53 (G): N 106.528 106.528 111.105 -4.577 RESID 53 (G): C 170.278 170.278 172.871 -2.593 RESID 53 (G): CA 45.500 45.500 44.705 0.795 RESID 53 (G): H 8.500 8.500 8.073 0.427 RESID 54 (T): N 115.540 115.540 118.863 -3.323 RESID 54 (T): HA 5.334 5.334 4.795 0.539 RESID 54 (T): C 173.549 173.549 173.579 -0.030 RESID 54 (T): CA 61.186 61.186 63.140 -1.954 RESID 54 (T): CB 69.935 69.935 69.636 0.299 RESID 54 (T): H 9.085 9.085 8.652 0.433 RESID 55 (L): N 128.613 128.613 129.562 -0.949 RESID 55 (L): HA 4.842 4.842 4.862 -0.020 RESID 55 (L): C 176.045 176.045 176.084 -0.039 RESID 55 (L): CA 53.387 53.387 53.953 -0.566 RESID 55 (L): CB 45.579 45.579 45.125 0.454 RESID 55 (L): H 9.368 9.368 8.690 0.678 RESID 56 (N): N 128.674 128.674 125.404 3.270 RESID 56 (N): HA 4.403 4.403 4.433 -0.030 RESID 56 (N): C 175.457 175.457 175.416 0.041 RESID 56 (N): CA 54.126 54.126 54.042 0.084 RESID 56 (N): CB 37.291 37.291 36.881 0.410 RESID 56 (N): H 9.670 9.670 9.280 0.390 RESID 57 (G): N 102.683 102.683 103.828 -1.145 RESID 57 (G): C 173.175 173.175 173.375 -0.200 RESID 57 (G): CA 45.263 45.263 44.999 0.264 RESID 57 (G): H 8.441 8.441 8.424 0.017 RESID 58 (K): N 122.749 122.749 121.141 1.608 RESID 58 (K): HA 4.621 4.621 4.568 0.053 RESID 58 (K): C 173.237 173.237 174.981 -1.744 RESID 58 (K): CA 54.962 54.962 54.906 0.056 RESID 58 (K): CB 34.303 34.303 34.898 -0.595 RESID 58 (K): H 7.847 7.847 7.683 0.164 RESID 59 (R): N 127.435 127.435 128.827 -1.392 RESID 59 (R): HA 5.417 5.417 5.181 0.236 RESID 59 (R): C 176.486 176.486 175.616 0.870 RESID 59 (R): CA 54.079 54.079 55.896 -1.817 RESID 59 (R): CB 31.815 31.815 31.357 0.458 RESID 59 (R): H 8.741 8.741 8.746 -0.005 RESID 60 (G): N 112.447 112.447 111.710 0.737 RESID 60 (G): C 170.709 170.709 172.535 -1.826 RESID 60 (G): CA 45.648 45.648 44.803 0.845 RESID 60 (G): H 8.745 8.745 8.009 0.736 RESID 61 (L): N 117.631 117.631 121.622 -3.991 RESID 61 (L): HA 5.330 5.330 4.770 0.560 RESID 61 (L): C 178.461 178.461 176.371 2.090 RESID 61 (L): CA 54.784 54.784 55.536 -0.752 RESID 61 (L): CB 44.075 44.075 42.247 1.828 RESID 61 (L): H 8.527 8.527 8.134 0.393 RESID 62 (I): N 121.463 121.463 124.186 -2.723 RESID 62 (I): HA 4.899 4.899 4.877 0.022 RESID 62 (I): C 172.776 172.776 173.564 -0.788 RESID 62 (I): CA 58.089 58.089 58.036 0.053 RESID 62 (I): CB 43.821 43.821 40.957 2.864 RESID 62 (I): H 9.387 9.387 9.293 0.094 RESID 63 (P): HA 3.610 3.610 3.977 -0.367 RESID 63 (P): C 179.007 179.007 177.182 1.825 RESID 63 (P): CA 62.475 62.475 62.252 0.223 RESID 63 (P): CB 30.637 30.637 30.930 -0.294 RESID 64 (Q): N 124.254 124.254 126.745 -2.491 RESID 64 (Q): HA 3.624 3.624 3.808 -0.184 RESID 64 (Q): C 176.210 176.210 177.699 -1.489 RESID 64 (Q): CA 58.984 58.984 59.346 -0.362 RESID 64 (Q): CB 28.212 28.212 28.577 -0.365 RESID 64 (Q): H 8.045 8.045 8.348 -0.303 RESID 65 (N): N 111.289 111.289 115.097 -3.808 RESID 65 (N): HA 4.722 4.722 4.539 0.183 RESID 65 (N): C 175.720 175.720 175.770 -0.050 RESID 65 (N): CA 53.734 53.734 55.536 -1.802 RESID 65 (N): CB 36.735 36.735 38.394 -1.659 RESID 65 (N): H 8.543 8.543 8.469 0.074 RESID 66 (Y): N 118.333 118.333 114.432 3.901 RESID 66 (Y): HA 4.906 4.906 5.012 -0.106 RESID 66 (Y): C 175.641 175.641 175.047 0.594 RESID 66 (Y): CA 57.121 57.121 56.103 1.018 RESID 66 (Y): CB 37.682 37.682 39.201 -1.519 RESID 66 (Y): H 7.919 7.919 7.679 0.240 RESID 67 (V): N 108.796 108.796 113.023 -4.227 RESID 67 (V): HA 5.441 5.441 5.089 0.352 RESID 67 (V): C 173.714 173.714 174.970 -1.256 RESID 67 (V): CA 57.990 57.990 58.686 -0.696 RESID 67 (V): CB 35.467 35.467 35.091 0.376 RESID 67 (V): H 7.341 7.341 7.395 -0.054 RESID 68 (K): N 120.974 120.974 122.452 -1.478 RESID 68 (K): HA 4.692 4.692 4.633 0.059 RESID 68 (K): C 175.962 175.962 175.610 0.352 RESID 68 (K): CA 54.108 54.108 54.574 -0.466 RESID 68 (K): CB 35.051 35.051 35.141 -0.090 RESID 68 (K): H 8.907 8.907 8.482 0.425 RESID 69 (L): N 126.343 126.343 127.682 -1.339 RESID 69 (L): HA 4.392 4.392 4.468 -0.076 RESID 69 (L): C 176.293 176.293 177.116 -0.823 RESID 69 (L): CA 55.627 55.627 55.430 0.197 RESID 69 (L): CB 41.278 41.278 41.370 -0.092 RESID 69 (L): H 8.791 8.791 8.706 0.085 N HA C CA CB H RESID 9 (S): ----- -0.001 ----- -0.459 0.904 ----- RESID 10 (H): ----- -0.177 0.967 1.170 0.365 ----- RESID 11 (M): -0.095 0.036 -1.484 2.075 -0.379 0.071 RESID 12 (I): -0.118 0.153 0.967 -0.183 3.802 -0.031 RESID 13 (R): -0.474 -0.130 -0.663 0.018 -0.287 0.489 RESID 14 (S): 2.671 0.107 -0.615 -0.961 1.312 -0.200 RESID 15 (R): -0.034 0.278 -1.162 -0.346 0.314 0.236 RESID 16 (K): 0.612 -0.236 -0.528 0.098 0.724 -0.011 RESID 17 (A): -3.291 0.269 -1.111 -0.732 0.500 0.000 RESID 18 (R): -3.766 0.814 0.577 -0.721 1.343 0.290 RESID 19 (A): -3.025 0.303 1.423 0.462 2.011 0.861 RESID 20 (V): 0.529 -0.099 -1.413 -0.473 0.036 0.732 RESID 21 (Y): 0.380 0.076 -1.881 -0.655 0.889 -0.316 RESID 22 (P): ----- -0.009 0.379 -0.688 -0.664 ----- RESID 23 (C): -1.298 -0.279 0.027 1.649 -0.587 -0.011 RESID 24 (E): 7.083 -0.031 -0.167 -0.494 -2.148 0.191 RESID 25 (A): 4.958 -0.472 1.077 1.486 0.657 0.165 RESID 26 (E): -4.198 -0.000 -0.926 -0.950 0.312 -0.338 RESID 27 (H): -1.259 ----- 2.110 -1.709 0.486 -0.378 RESID 28 (S): ----- 0.115 0.612 1.483 0.509 ----- RESID 29 (S): 2.593 0.472 0.419 -0.781 0.207 -0.105 RESID 30 (E): 2.097 0.305 -1.170 -2.096 0.878 0.219 RESID 31 (L): -4.276 -0.109 0.887 0.882 -0.470 -0.561 RESID 32 (S): -2.182 -0.010 -0.160 0.008 0.699 -0.449 RESID 33 (F): -3.735 -0.137 0.369 -0.652 -2.007 -0.269 RESID 34 (E): 0.900 -0.219 0.335 -0.457 -1.573 -0.141 RESID 35 (I): -2.681 -0.600 0.220 1.899 1.194 -0.220 RESID 36 (G): 0.193 ----- -0.065 -0.000 ----- 0.127 RESID 37 (A): -1.714 -0.158 -0.862 1.266 0.542 -0.162 RESID 38 (I): -3.913 0.256 -0.276 -1.044 0.622 0.009 RESID 39 (F): -1.645 -0.204 -0.124 -0.357 0.612 0.114 RESID 40 (E): -3.758 0.191 -0.961 -1.038 1.604 0.586 RESID 41 (D): -1.713 0.160 0.551 -0.209 -0.868 0.349 RESID 42 (V): -0.293 0.358 0.962 -0.033 -0.665 1.155 RESID 43 (Q): -2.002 0.144 0.228 -0.624 0.407 0.153 RESID 44 (T): -0.229 -0.328 0.025 1.474 -0.046 0.191 RESID 45 (S): -2.286 0.076 -1.050 0.688 0.911 -0.158 RESID 46 (R): -0.212 -0.152 -0.085 0.035 -0.535 -0.108 RESID 47 (E): 0.174 0.294 -0.764 -1.600 0.979 0.758 RESID 48 (P): ----- -0.011 0.820 -0.250 -0.085 ----- RESID 49 (G): -0.307 ----- 0.538 0.226 ----- 0.111 RESID 50 (W): -1.411 -0.386 0.130 0.125 1.266 0.295 RESID 51 (L): 1.238 -0.080 -1.072 -0.672 -0.352 0.505 RESID 52 (E): 0.068 -0.400 -1.144 -0.109 0.117 0.628 RESID 53 (G): -4.577 ----- -2.593 0.795 ----- 0.427 RESID 54 (T): -3.323 0.539 -0.030 -1.954 0.299 0.433 RESID 55 (L): -0.949 -0.020 -0.039 -0.566 0.454 0.678 RESID 56 (N): 3.270 -0.030 0.041 0.084 0.410 0.390 RESID 57 (G): -1.145 ----- -0.200 0.264 ----- 0.017 RESID 58 (K): 1.608 0.053 -1.744 0.056 -0.595 0.164 RESID 59 (R): -1.392 0.236 0.870 -1.817 0.458 -0.005 RESID 60 (G): 0.737 ----- -1.826 0.845 ----- 0.736 RESID 61 (L): -3.991 0.560 2.090 -0.752 1.828 0.393 RESID 62 (I): -2.723 0.022 -0.788 0.053 2.864 0.094 RESID 63 (P): ----- -0.367 1.825 0.223 -0.294 ----- RESID 64 (Q): -2.491 -0.184 -1.489 -0.362 -0.365 -0.303 RESID 65 (N): -3.808 0.183 -0.050 -1.802 -1.659 0.074 RESID 66 (Y): 3.901 -0.106 0.594 1.018 -1.519 0.240 RESID 67 (V): -4.227 0.352 -1.256 -0.696 0.376 -0.054 RESID 68 (K): -1.478 0.059 0.352 -0.466 -0.090 0.425 RESID 69 (L): -1.339 -0.076 -0.823 0.197 -0.092 0.085 DATA CS_STAT_INFO N RMS: 2.730 ppm Count: 56 Average Difference: 0.749 +/- 2.649 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 67 Average Difference: -0.020 +/- 0.337 ppm DATA CS_STAT_INFO C RMS: 1.005 ppm Count: 60 Average Difference: 0.152 +/- 1.002 ppm DATA CS_STAT_INFO CA RMS: 0.985 ppm Count: 62 Average Difference: 0.167 +/- 0.979 ppm DATA CS_STAT_INFO CB RMS: 1.098 ppm Count: 56 Average Difference: -0.279 +/- 1.072 ppm DATA CS_STAT_INFO HN RMS: 0.382 ppm Count: 56 Average Difference: -0.153 +/- 0.353 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (G): N 113.935 113.935 108.708 5.227 RESID 2 (G): CA 43.362 43.362 44.833 -1.471 RESID 2 (G): H 8.251 8.251 8.345 -0.093 RESID 9 (S): HA 4.375 4.375 4.390 -0.015 RESID 9 (S): CA 58.422 58.422 58.913 -0.490 RESID 9 (S): CB 63.552 63.552 63.782 -0.230 RESID 10 (H): HA 4.622 4.622 4.592 0.030 RESID 10 (H): C 174.853 174.853 174.599 0.254 RESID 10 (H): CA 55.967 55.967 55.176 0.791 RESID 10 (H): CB 30.242 30.242 30.261 -0.019 RESID 11 (M): N 121.242 121.242 124.272 -3.030 RESID 11 (M): HA 4.432 4.432 4.509 -0.077 RESID 11 (M): C 175.804 175.804 176.746 -0.942 RESID 11 (M): CA 55.487 55.487 54.452 1.036 RESID 11 (M): CB 32.712 32.712 31.684 1.028 RESID 11 (M): H 8.210 8.210 8.683 -0.473 RESID 12 (I): N 122.708 122.708 114.831 7.877 RESID 12 (I): HA 4.173 4.173 4.053 0.120 RESID 12 (I): C 175.916 175.916 176.460 -0.544 RESID 12 (I): CA 60.878 60.878 62.008 -1.130 RESID 12 (I): CB 38.534 38.534 38.050 0.484 RESID 12 (I): H 8.236 8.236 7.908 0.328 RESID 13 (R): N 125.079 125.079 121.321 3.758 RESID 13 (R): HA 4.472 4.472 4.329 0.143 RESID 13 (R): C 175.573 175.573 175.618 -0.045 RESID 13 (R): CA 55.645 55.645 55.639 0.007 RESID 13 (R): CB 31.256 31.256 30.774 0.482 RESID 13 (R): H 8.386 8.386 7.743 0.643 RESID 14 (S): N 117.250 117.250 113.903 3.347 RESID 14 (S): HA 4.441 4.441 4.255 0.186 RESID 14 (S): C 174.090 174.090 174.055 0.035 RESID 14 (S): CA 58.062 58.062 58.791 -0.729 RESID 14 (S): CB 63.638 63.638 62.870 0.768 RESID 14 (S): H 8.386 8.386 8.458 -0.072 RESID 15 (R): N 123.266 123.266 124.242 -0.976 RESID 15 (R): HA 4.651 4.651 4.477 0.174 RESID 15 (R): C 174.913 174.913 175.130 -0.217 RESID 15 (R): CA 54.960 54.960 54.673 0.287 RESID 15 (R): CB 31.574 31.574 32.819 -1.245 RESID 15 (R): H 8.721 8.721 8.424 0.297 RESID 16 (K): N 120.105 120.105 120.306 -0.201 RESID 16 (K): HA 5.315 5.315 5.588 -0.273 RESID 16 (K): C 175.755 175.755 175.690 0.065 RESID 16 (K): CA 54.926 54.926 54.594 0.332 RESID 16 (K): CB 36.741 36.741 35.934 0.807 RESID 16 (K): H 8.406 8.406 8.427 -0.021 RESID 17 (A): N 118.564 118.564 121.649 -3.085 RESID 17 (A): HA 5.256 5.256 5.063 0.193 RESID 17 (A): C 173.884 173.884 174.978 -1.094 RESID 17 (A): CA 50.673 50.673 51.157 -0.484 RESID 17 (A): CB 23.580 23.580 23.415 0.165 RESID 17 (A): H 8.310 8.310 8.320 -0.010 RESID 18 (R): N 119.872 119.872 122.128 -2.256 RESID 18 (R): HA 5.755 5.755 4.905 0.850 RESID 18 (R): C 176.196 176.196 175.297 0.899 RESID 18 (R): CA 53.023 53.023 54.020 -0.998 RESID 18 (R): CB 34.603 34.603 33.681 0.922 RESID 18 (R): H 9.008 9.008 8.632 0.376 RESID 19 (A): N 127.577 127.577 130.193 -2.616 RESID 19 (A): HA 4.828 4.828 4.686 0.142 RESID 19 (A): C 178.887 178.887 177.590 1.297 RESID 19 (A): CA 53.215 53.215 52.416 0.799 RESID 19 (A): CB 21.164 21.164 19.136 2.029 RESID 19 (A): H 9.456 9.456 8.584 0.872 RESID 20 (V): N 120.989 120.989 119.564 1.425 RESID 20 (V): HA 4.233 4.233 4.204 0.029 RESID 20 (V): C 173.478 173.478 175.331 -1.853 RESID 20 (V): CA 61.659 61.659 62.313 -0.654 RESID 20 (V): CB 32.406 32.406 32.394 0.012 RESID 20 (V): H 9.261 9.261 8.155 1.106 RESID 21 (Y): N 120.793 120.793 119.887 0.906 RESID 21 (Y): HA 4.917 4.917 4.850 0.067 RESID 21 (Y): C 171.768 171.768 173.690 -1.922 RESID 21 (Y): CA 54.783 54.783 54.861 -0.078 RESID 21 (Y): CB 41.028 41.028 38.917 2.111 RESID 21 (Y): H 7.740 7.740 7.846 -0.106 RESID 22 (P): HA 4.569 4.569 4.756 -0.187 RESID 22 (P): C 175.447 175.447 175.131 0.316 RESID 22 (P): CA 61.784 61.784 62.348 -0.564 RESID 22 (P): CB 32.301 32.301 32.978 -0.677 RESID 23 (C): N 117.584 117.584 117.197 0.387 RESID 23 (C): HA 4.369 4.369 4.767 -0.398 RESID 23 (C): C 173.409 173.409 173.369 0.040 RESID 23 (C): CA 58.325 58.325 56.189 2.136 RESID 23 (C): CB 30.008 30.008 30.547 -0.539 RESID 23 (C): H 8.265 8.265 7.916 0.349 RESID 24 (E): N 131.184 131.184 120.035 11.149 RESID 24 (E): HA 4.539 4.539 4.616 -0.077 RESID 24 (E): C 174.814 174.814 174.474 0.340 RESID 24 (E): CA 54.416 54.416 54.537 -0.121 RESID 24 (E): CB 30.172 30.172 31.921 -1.749 RESID 24 (E): H 8.594 8.594 8.540 0.054 RESID 25 (A): N 128.937 128.937 127.960 0.977 RESID 25 (A): HA 4.180 4.180 4.390 -0.210 RESID 25 (A): C 178.154 178.154 177.905 0.249 RESID 25 (A): CA 52.809 52.809 52.118 0.691 RESID 25 (A): CB 20.779 20.779 18.472 2.307 RESID 25 (A): H 8.555 8.555 8.497 0.058 RESID 26 (E): N 119.582 119.582 123.567 -3.985 RESID 26 (E): HA 4.268 4.268 4.079 0.189 RESID 26 (E): C 175.916 175.916 176.777 -0.861 RESID 26 (E): CA 56.345 56.345 57.312 -0.967 RESID 26 (E): CB 31.091 31.091 30.106 0.985 RESID 26 (E): H 8.613 8.613 8.869 -0.256 RESID 27 (H): N 115.533 115.533 118.080 -2.547 RESID 27 (H): C 175.986 175.986 175.033 0.953 RESID 27 (H): CA 54.711 54.711 54.288 0.423 RESID 27 (H): CB 32.077 32.077 32.627 -0.550 RESID 27 (H): H 7.418 7.418 7.802 -0.384 RESID 28 (S): HA 4.255 4.255 4.172 0.083 RESID 28 (S): C 174.619 174.619 175.191 -0.572 RESID 28 (S): CA 60.985 60.985 60.033 0.952 RESID 28 (S): CB 62.890 62.890 62.455 0.435 RESID 29 (S): N 114.287 114.287 117.421 -3.134 RESID 29 (S): HA 4.405 4.405 4.305 0.100 RESID 29 (S): C 174.305 174.305 175.360 -1.055 RESID 29 (S): CA 58.564 58.564 61.622 -3.058 RESID 29 (S): CB 62.953 62.953 63.599 -0.646 RESID 29 (S): H 8.207 8.207 7.785 0.422 RESID 30 (E): N 122.312 122.312 120.548 1.764 RESID 30 (E): HA 4.690 4.690 4.631 0.059 RESID 30 (E): C 175.373 175.373 176.885 -1.512 RESID 30 (E): CA 54.894 54.894 56.208 -1.313 RESID 30 (E): CB 31.495 31.495 30.546 0.949 RESID 30 (E): H 7.798 7.798 7.614 0.184 RESID 31 (L): N 118.829 118.829 120.689 -1.860 RESID 31 (L): HA 4.686 4.686 4.771 -0.085 RESID 31 (L): C 177.013 177.013 175.580 1.433 RESID 31 (L): CA 54.627 54.627 54.249 0.378 RESID 31 (L): CB 43.640 43.640 45.172 -1.532 RESID 31 (L): H 8.084 8.084 8.501 -0.417 RESID 32 (S): N 115.422 115.422 115.973 -0.551 RESID 32 (S): HA 4.863 4.863 4.724 0.139 RESID 32 (S): C 173.966 173.966 173.712 0.254 RESID 32 (S): CA 57.745 57.745 57.756 -0.011 RESID 32 (S): CB 64.735 64.735 64.127 0.608 RESID 32 (S): H 8.054 8.054 8.444 -0.390 RESID 33 (F): N 116.920 116.920 121.704 -4.784 RESID 33 (F): HA 4.889 4.889 4.972 -0.083 RESID 33 (F): C 173.660 173.660 173.498 0.162 RESID 33 (F): CA 56.261 56.261 56.894 -0.632 RESID 33 (F): CB 39.272 39.272 41.334 -2.062 RESID 33 (F): H 8.697 8.697 8.520 0.177 RESID 34 (E): N 119.852 119.852 118.793 1.059 RESID 34 (E): HA 4.622 4.622 4.751 -0.129 RESID 34 (E): C 176.044 176.044 175.119 0.925 RESID 34 (E): CA 53.759 53.759 54.647 -0.888 RESID 34 (E): CB 31.878 31.878 32.456 -0.578 RESID 34 (E): H 8.616 8.616 8.969 -0.353 RESID 35 (I): N 118.386 118.386 120.098 -1.712 RESID 35 (I): HA 3.173 3.173 3.974 -0.801 RESID 35 (I): C 177.205 177.205 177.179 0.026 RESID 35 (I): CA 64.926 64.926 62.956 1.970 RESID 35 (I): CB 38.013 38.013 37.163 0.850 RESID 35 (I): H 8.428 8.428 8.505 -0.077 RESID 36 (G): N 114.528 114.528 114.688 -0.160 RESID 36 (G): C 173.669 173.669 173.927 -0.258 RESID 36 (G): CA 44.601 44.601 44.692 -0.091 RESID 36 (G): H 8.568 8.568 8.912 -0.344 RESID 37 (A): N 123.910 123.910 125.721 -1.811 RESID 37 (A): HA 3.975 3.975 4.147 -0.172 RESID 37 (A): C 175.106 175.106 176.161 -1.055 RESID 37 (A): CA 53.061 53.061 51.892 1.169 RESID 37 (A): CB 19.337 19.337 18.646 0.691 RESID 37 (A): H 7.564 7.564 7.519 0.045 RESID 38 (I): N 120.298 120.298 123.843 -3.545 RESID 38 (I): HA 4.867 4.867 4.654 0.213 RESID 38 (I): C 174.910 174.910 175.203 -0.293 RESID 38 (I): CA 58.050 58.050 59.213 -1.163 RESID 38 (I): CB 38.080 38.080 37.880 0.200 RESID 38 (I): H 7.843 7.843 7.651 0.192 RESID 39 (F): N 124.481 124.481 125.236 -0.755 RESID 39 (F): HA 4.889 4.889 5.060 -0.171 RESID 39 (F): C 175.106 175.106 175.135 -0.029 RESID 39 (F): CA 55.542 55.542 56.072 -0.530 RESID 39 (F): CB 42.173 42.173 42.114 0.060 RESID 39 (F): H 8.884 8.884 8.698 0.186 RESID 40 (E): N 117.747 117.747 120.337 -2.590 RESID 40 (E): HA 4.788 4.788 4.726 0.062 RESID 40 (E): C 175.797 175.797 176.701 -0.904 RESID 40 (E): CA 53.945 53.945 54.785 -0.840 RESID 40 (E): CB 32.928 32.928 31.847 1.081 RESID 40 (E): H 9.047 9.047 8.782 0.265 RESID 41 (D): N 120.461 120.461 118.873 1.588 RESID 41 (D): HA 4.331 4.331 4.183 0.148 RESID 41 (D): C 175.720 175.720 175.720 0.000 RESID 41 (D): CA 54.842 54.842 55.673 -0.831 RESID 41 (D): CB 39.241 39.241 39.334 -0.093 RESID 41 (D): H 8.875 8.875 8.482 0.393 RESID 42 (V): N 120.471 120.471 119.173 1.298 RESID 42 (V): HA 4.788 4.788 4.194 0.594 RESID 42 (V): C 176.652 176.652 175.815 0.837 RESID 42 (V): CA 62.583 62.583 63.430 -0.847 RESID 42 (V): CB 31.408 31.408 31.788 -0.380 RESID 42 (V): H 8.932 8.932 8.066 0.866 RESID 43 (Q): N 124.450 124.450 127.334 -2.884 RESID 43 (Q): HA 4.859 4.859 4.739 0.120 RESID 43 (Q): C 174.928 174.928 174.901 0.027 RESID 43 (Q): CA 53.436 53.436 53.727 -0.291 RESID 43 (Q): CB 33.482 33.482 32.770 0.712 RESID 43 (Q): H 9.057 9.057 8.787 0.270 RESID 44 (T): N 116.345 116.345 117.011 -0.666 RESID 44 (T): HA 4.149 4.149 4.440 -0.291 RESID 44 (T): C 174.138 174.138 174.424 -0.286 RESID 44 (T): CA 64.288 64.288 62.709 1.579 RESID 44 (T): CB 69.164 69.164 69.289 -0.125 RESID 44 (T): H 8.640 8.640 8.462 0.178 RESID 45 (S): N 119.635 119.635 121.194 -1.559 RESID 45 (S): HA 4.670 4.670 4.530 0.140 RESID 45 (S): C 174.304 174.304 175.504 -1.200 RESID 45 (S): CA 57.064 57.064 58.392 -1.328 RESID 45 (S): CB 65.275 65.275 64.254 1.021 RESID 45 (S): H 7.971 7.971 8.303 -0.332 RESID 46 (R): N 120.482 120.482 121.768 -1.286 RESID 46 (R): HA 4.170 4.170 4.278 -0.108 RESID 46 (R): C 176.486 176.486 175.885 0.601 RESID 46 (R): CA 57.675 57.675 57.744 -0.069 RESID 46 (R): CB 30.019 30.019 30.547 -0.527 RESID 46 (R): H 8.491 8.491 8.613 -0.122 RESID 47 (E): N 121.489 121.489 120.443 1.046 RESID 47 (E): HA 4.820 4.820 4.582 0.238 RESID 47 (E): C 173.926 173.926 174.590 -0.664 RESID 47 (E): CA 52.716 52.716 53.712 -0.995 RESID 47 (E): CB 30.039 30.039 29.248 0.791 RESID 47 (E): H 8.530 8.530 7.902 0.628 RESID 48 (P): HA 4.363 4.363 4.366 -0.003 RESID 48 (P): C 177.954 177.954 177.153 0.801 RESID 48 (P): CA 63.672 63.672 64.038 -0.366 RESID 48 (P): CB 31.798 31.798 31.885 -0.087 RESID 49 (G): N 110.220 110.220 110.532 -0.312 RESID 49 (G): C 174.196 174.196 173.712 0.484 RESID 49 (G): CA 44.965 44.965 44.821 0.144 RESID 49 (G): H 8.660 8.660 8.587 0.073 RESID 50 (W): N 120.527 120.527 120.655 -0.128 RESID 50 (W): HA 5.098 5.098 5.542 -0.444 RESID 50 (W): C 175.686 175.686 175.352 0.334 RESID 50 (W): CA 56.460 56.460 56.196 0.264 RESID 50 (W): CB 31.745 31.745 31.685 0.060 RESID 50 (W): H 8.025 8.025 7.634 0.391 RESID 51 (L): N 123.575 123.575 120.467 3.108 RESID 51 (L): HA 4.966 4.966 5.059 -0.093 RESID 51 (L): C 175.162 175.162 175.655 -0.493 RESID 51 (L): CA 52.643 52.643 53.367 -0.724 RESID 51 (L): CB 44.214 44.214 46.178 -1.964 RESID 51 (L): H 9.635 9.635 9.220 0.415 RESID 52 (E): N 119.825 119.825 120.669 -0.844 RESID 52 (E): HA 5.180 5.180 5.380 -0.200 RESID 52 (E): C 175.082 175.082 176.268 -1.186 RESID 52 (E): CA 54.693 54.693 55.045 -0.352 RESID 52 (E): CB 32.735 32.735 31.791 0.944 RESID 52 (E): H 9.144 9.144 8.707 0.437 RESID 53 (G): N 106.528 106.528 111.773 -5.245 RESID 53 (G): C 170.278 170.278 172.937 -2.659 RESID 53 (G): CA 45.500 45.500 44.343 1.157 RESID 53 (G): H 8.500 8.500 8.103 0.397 RESID 54 (T): N 115.540 115.540 121.040 -5.500 RESID 54 (T): HA 5.334 5.334 4.751 0.583 RESID 54 (T): C 173.549 173.549 173.270 0.279 RESID 54 (T): CA 61.186 61.186 62.350 -1.165 RESID 54 (T): CB 69.935 69.935 70.024 -0.089 RESID 54 (T): H 9.085 9.085 8.893 0.192 RESID 55 (L): N 128.613 128.613 130.291 -1.678 RESID 55 (L): HA 4.842 4.842 4.823 0.019 RESID 55 (L): C 176.045 176.045 176.374 -0.329 RESID 55 (L): CA 53.387 53.387 53.444 -0.056 RESID 55 (L): CB 45.579 45.579 43.761 1.818 RESID 55 (L): H 9.368 9.368 8.809 0.559 RESID 56 (N): N 128.674 128.674 126.067 2.607 RESID 56 (N): HA 4.403 4.403 4.423 -0.020 RESID 56 (N): C 175.457 175.457 175.160 0.297 RESID 56 (N): CA 54.126 54.126 54.148 -0.022 RESID 56 (N): CB 37.291 37.291 37.464 -0.173 RESID 56 (N): H 9.670 9.670 9.422 0.248 RESID 57 (G): N 102.683 102.683 102.805 -0.122 RESID 57 (G): C 173.175 173.175 173.406 -0.231 RESID 57 (G): CA 45.263 45.263 44.805 0.458 RESID 57 (G): H 8.441 8.441 8.240 0.201 RESID 58 (K): N 122.749 122.749 122.856 -0.107 RESID 58 (K): HA 4.621 4.621 4.544 0.077 RESID 58 (K): C 173.237 173.237 175.149 -1.912 RESID 58 (K): CA 54.962 54.962 55.117 -0.155 RESID 58 (K): CB 34.303 34.303 33.782 0.521 RESID 58 (K): H 7.847 7.847 7.846 0.001 RESID 59 (R): N 127.435 127.435 128.477 -1.042 RESID 59 (R): HA 5.417 5.417 5.377 0.040 RESID 59 (R): C 176.486 176.486 175.768 0.718 RESID 59 (R): CA 54.079 54.079 55.258 -1.179 RESID 59 (R): CB 31.815 31.815 32.423 -0.608 RESID 59 (R): H 8.741 8.741 8.710 0.031 RESID 60 (G): N 112.447 112.447 111.515 0.932 RESID 60 (G): C 170.709 170.709 172.543 -1.834 RESID 60 (G): CA 45.648 45.648 44.957 0.691 RESID 60 (G): H 8.745 8.745 8.009 0.736 RESID 61 (L): N 117.631 117.631 121.429 -3.798 RESID 61 (L): HA 5.330 5.330 4.743 0.587 RESID 61 (L): C 178.461 178.461 176.214 2.247 RESID 61 (L): CA 54.784 54.784 55.319 -0.535 RESID 61 (L): CB 44.075 44.075 42.724 1.351 RESID 61 (L): H 8.527 8.527 8.257 0.270 RESID 62 (I): N 121.463 121.463 123.951 -2.488 RESID 62 (I): HA 4.899 4.899 4.814 0.085 RESID 62 (I): C 172.776 172.776 173.412 -0.636 RESID 62 (I): CA 58.089 58.089 58.087 0.002 RESID 62 (I): CB 43.821 43.821 41.172 2.649 RESID 62 (I): H 9.387 9.387 9.198 0.189 RESID 63 (P): HA 3.610 3.610 3.782 -0.172 RESID 63 (P): C 179.007 179.007 177.040 1.967 RESID 63 (P): CA 62.475 62.475 62.159 0.316 RESID 63 (P): CB 30.637 30.637 30.794 -0.157 RESID 64 (Q): N 124.254 124.254 127.180 -2.926 RESID 64 (Q): HA 3.624 3.624 3.813 -0.189 RESID 64 (Q): C 176.210 176.210 177.808 -1.598 RESID 64 (Q): CA 58.984 58.984 59.307 -0.323 RESID 64 (Q): CB 28.212 28.212 28.541 -0.329 RESID 64 (Q): H 8.045 8.045 8.238 -0.193 RESID 65 (N): N 111.289 111.289 117.828 -6.539 RESID 65 (N): HA 4.722 4.722 4.599 0.123 RESID 65 (N): C 175.720 175.720 176.980 -1.260 RESID 65 (N): CA 53.734 53.734 55.582 -1.848 RESID 65 (N): CB 36.735 36.735 38.159 -1.424 RESID 65 (N): H 8.543 8.543 8.480 0.063 RESID 66 (Y): N 118.333 118.333 115.711 2.622 RESID 66 (Y): HA 4.906 4.906 4.922 -0.016 RESID 66 (Y): C 175.641 175.641 175.416 0.225 RESID 66 (Y): CA 57.121 57.121 56.755 0.366 RESID 66 (Y): CB 37.682 37.682 38.581 -0.899 RESID 66 (Y): H 7.919 7.919 7.778 0.141 RESID 67 (V): N 108.796 108.796 111.565 -2.769 RESID 67 (V): HA 5.441 5.441 4.991 0.450 RESID 67 (V): C 173.714 173.714 175.039 -1.325 RESID 67 (V): CA 57.990 57.990 58.680 -0.690 RESID 67 (V): CB 35.467 35.467 35.713 -0.246 RESID 67 (V): H 7.341 7.341 7.370 -0.029 RESID 68 (K): N 120.974 120.974 121.934 -0.960 RESID 68 (K): HA 4.692 4.692 4.607 0.085 RESID 68 (K): C 175.962 175.962 175.598 0.364 RESID 68 (K): CA 54.108 54.108 54.564 -0.456 RESID 68 (K): CB 35.051 35.051 34.809 0.242 RESID 68 (K): H 8.907 8.907 8.377 0.530 RESID 69 (L): N 126.343 126.343 128.554 -2.211 RESID 69 (L): HA 4.392 4.392 4.415 -0.023 RESID 69 (L): C 176.293 176.293 176.997 -0.704 RESID 69 (L): CA 55.627 55.627 55.159 0.468 RESID 69 (L): CB 41.278 41.278 41.042 0.236 RESID 69 (L): H 8.791 8.791 8.679 0.112 N HA C CA CB H RESID 9 (S): ----- -0.015 ----- -0.490 -0.230 ----- RESID 10 (H): ----- 0.030 0.254 0.791 -0.019 ----- RESID 11 (M): -3.030 -0.077 -0.942 1.036 1.028 -0.473 RESID 12 (I): 7.877 0.120 -0.544 -1.130 0.484 0.328 RESID 13 (R): 3.758 0.143 -0.045 0.007 0.482 0.643 RESID 14 (S): 3.347 0.186 0.035 -0.729 0.768 -0.072 RESID 15 (R): -0.976 0.174 -0.217 0.287 -1.245 0.297 RESID 16 (K): -0.201 -0.273 0.065 0.332 0.807 -0.021 RESID 17 (A): -3.085 0.193 -1.094 -0.484 0.165 -0.010 RESID 18 (R): -2.256 0.850 0.899 -0.998 0.922 0.376 RESID 19 (A): -2.616 0.142 1.297 0.799 2.029 0.872 RESID 20 (V): 1.425 0.029 -1.853 -0.654 0.012 1.106 RESID 21 (Y): 0.906 0.067 -1.922 -0.078 2.111 -0.106 RESID 22 (P): ----- -0.187 0.316 -0.564 -0.677 ----- RESID 23 (C): 0.387 -0.398 0.040 2.136 -0.539 0.349 RESID 24 (E): 11.149 -0.077 0.340 -0.121 -1.749 0.054 RESID 25 (A): 0.977 -0.210 0.249 0.691 2.307 0.058 RESID 26 (E): -3.985 0.189 -0.861 -0.967 0.985 -0.256 RESID 27 (H): -2.547 ----- 0.953 0.423 -0.550 -0.384 RESID 28 (S): ----- 0.083 -0.572 0.952 0.435 ----- RESID 29 (S): -3.134 0.100 -1.055 -3.058 -0.646 0.422 RESID 30 (E): 1.764 0.059 -1.512 -1.313 0.949 0.184 RESID 31 (L): -1.860 -0.085 1.433 0.378 -1.532 -0.417 RESID 32 (S): -0.551 0.139 0.254 -0.011 0.608 -0.390 RESID 33 (F): -4.784 -0.083 0.162 -0.632 -2.062 0.177 RESID 34 (E): 1.059 -0.129 0.925 -0.888 -0.578 -0.353 RESID 35 (I): -1.712 -0.801 0.026 1.970 0.850 -0.077 RESID 36 (G): -0.160 ----- -0.258 -0.091 ----- -0.344 RESID 37 (A): -1.811 -0.172 -1.055 1.169 0.691 0.045 RESID 38 (I): -3.545 0.213 -0.293 -1.163 0.200 0.192 RESID 39 (F): -0.755 -0.171 -0.029 -0.530 0.060 0.186 RESID 40 (E): -2.590 0.062 -0.904 -0.840 1.081 0.265 RESID 41 (D): 1.588 0.148 0.000 -0.831 -0.093 0.393 RESID 42 (V): 1.298 0.594 0.837 -0.847 -0.380 0.866 RESID 43 (Q): -2.884 0.120 0.027 -0.291 0.712 0.270 RESID 44 (T): -0.666 -0.291 -0.286 1.579 -0.125 0.178 RESID 45 (S): -1.559 0.140 -1.200 -1.328 1.021 -0.332 RESID 46 (R): -1.286 -0.108 0.601 -0.069 -0.527 -0.122 RESID 47 (E): 1.046 0.238 -0.664 -0.995 0.791 0.628 RESID 48 (P): ----- -0.003 0.801 -0.366 -0.087 ----- RESID 49 (G): -0.312 ----- 0.484 0.144 ----- 0.073 RESID 50 (W): -0.128 -0.444 0.334 0.264 0.060 0.391 RESID 51 (L): 3.108 -0.093 -0.493 -0.724 -1.964 0.415 RESID 52 (E): -0.844 -0.200 -1.186 -0.352 0.944 0.437 RESID 53 (G): -5.245 ----- -2.659 1.157 ----- 0.397 RESID 54 (T): -5.500 0.583 0.279 -1.165 -0.089 0.192 RESID 55 (L): -1.678 0.019 -0.329 -0.056 1.818 0.559 RESID 56 (N): 2.607 -0.020 0.297 -0.022 -0.173 0.248 RESID 57 (G): -0.122 ----- -0.231 0.458 ----- 0.201 RESID 58 (K): -0.107 0.077 -1.912 -0.155 0.521 0.001 RESID 59 (R): -1.042 0.040 0.718 -1.179 -0.608 0.031 RESID 60 (G): 0.932 ----- -1.834 0.691 ----- 0.736 RESID 61 (L): -3.798 0.587 2.247 -0.535 1.351 0.270 RESID 62 (I): -2.488 0.085 -0.636 0.002 2.649 0.189 RESID 63 (P): ----- -0.172 1.967 0.316 -0.157 ----- RESID 64 (Q): -2.926 -0.189 -1.598 -0.323 -0.329 -0.193 RESID 65 (N): -6.539 0.123 -1.260 -1.848 -1.424 0.063 RESID 66 (Y): 2.622 -0.016 0.225 0.366 -0.899 0.141 RESID 67 (V): -2.769 0.450 -1.325 -0.690 -0.246 -0.029 RESID 68 (K): -0.960 0.085 0.364 -0.456 0.242 0.530 RESID 69 (L): -2.211 -0.023 -0.704 0.468 0.236 0.112 DATA CS_STAT_INFO N RMS: 3.145 ppm Count: 56 Average Difference: 0.564 +/- 3.122 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 67 Average Difference: -0.005 +/- 0.333 ppm DATA CS_STAT_INFO C RMS: 0.995 ppm Count: 60 Average Difference: 0.217 +/- 0.979 ppm DATA CS_STAT_INFO CA RMS: 0.926 ppm Count: 62 Average Difference: 0.194 +/- 0.913 ppm DATA CS_STAT_INFO CB RMS: 1.025 ppm Count: 56 Average Difference: -0.185 +/- 1.017 ppm DATA CS_STAT_INFO HN RMS: 0.377 ppm Count: 56 Average Difference: -0.164 +/- 0.342 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (G): N 113.935 113.935 113.089 0.846 RESID 2 (G): CA 43.362 43.362 45.090 -1.728 RESID 2 (G): H 8.251 8.251 8.523 -0.272 RESID 9 (S): HA 4.375 4.375 4.424 -0.049 RESID 9 (S): CA 58.422 58.422 58.040 0.382 RESID 9 (S): CB 63.552 63.552 63.885 -0.333 RESID 10 (H): HA 4.622 4.622 4.377 0.245 RESID 10 (H): C 174.853 174.853 174.133 0.720 RESID 10 (H): CA 55.967 55.967 56.680 -0.713 RESID 10 (H): CB 30.242 30.242 28.973 1.269 RESID 11 (M): N 121.242 121.242 127.244 -6.002 RESID 11 (M): HA 4.432 4.432 4.472 -0.040 RESID 11 (M): C 175.804 175.804 174.587 1.217 RESID 11 (M): CA 55.487 55.487 54.290 1.197 RESID 11 (M): CB 32.712 32.712 34.728 -2.016 RESID 11 (M): H 8.210 8.210 7.656 0.554 RESID 12 (I): N 122.708 122.708 122.387 0.321 RESID 12 (I): HA 4.173 4.173 4.143 0.030 RESID 12 (I): C 175.916 175.916 175.154 0.762 RESID 12 (I): CA 60.878 60.878 61.363 -0.485 RESID 12 (I): CB 38.534 38.534 38.306 0.228 RESID 12 (I): H 8.236 8.236 8.041 0.195 RESID 13 (R): N 125.079 125.079 121.678 3.401 RESID 13 (R): HA 4.472 4.472 4.541 -0.069 RESID 13 (R): C 175.573 175.573 175.081 0.492 RESID 13 (R): CA 55.645 55.645 54.479 1.166 RESID 13 (R): CB 31.256 31.256 32.105 -0.849 RESID 13 (R): H 8.386 8.386 8.026 0.360 RESID 14 (S): N 117.250 117.250 113.601 3.649 RESID 14 (S): HA 4.441 4.441 4.115 0.326 RESID 14 (S): C 174.090 174.090 174.453 -0.363 RESID 14 (S): CA 58.062 58.062 59.151 -1.089 RESID 14 (S): CB 63.638 63.638 62.589 1.049 RESID 14 (S): H 8.386 8.386 8.525 -0.139 RESID 15 (R): N 123.266 123.266 120.454 2.812 RESID 15 (R): HA 4.651 4.651 4.336 0.315 RESID 15 (R): C 174.913 174.913 176.119 -1.206 RESID 15 (R): CA 54.960 54.960 56.568 -1.608 RESID 15 (R): CB 31.574 31.574 31.394 0.180 RESID 15 (R): H 8.721 8.721 7.870 0.851 RESID 16 (K): N 120.105 120.105 118.529 1.576 RESID 16 (K): HA 5.315 5.315 5.200 0.115 RESID 16 (K): C 175.755 175.755 175.687 0.068 RESID 16 (K): CA 54.926 54.926 55.005 -0.079 RESID 16 (K): CB 36.741 36.741 35.461 1.280 RESID 16 (K): H 8.406 8.406 7.953 0.453 RESID 17 (A): N 118.564 118.564 121.358 -2.794 RESID 17 (A): HA 5.256 5.256 5.125 0.131 RESID 17 (A): C 173.884 173.884 175.190 -1.306 RESID 17 (A): CA 50.673 50.673 51.085 -0.412 RESID 17 (A): CB 23.580 23.580 23.204 0.376 RESID 17 (A): H 8.310 8.310 8.491 -0.181 RESID 18 (R): N 119.872 119.872 123.272 -3.400 RESID 18 (R): HA 5.755 5.755 5.007 0.748 RESID 18 (R): C 176.196 176.196 175.285 0.911 RESID 18 (R): CA 53.023 53.023 54.035 -1.012 RESID 18 (R): CB 34.603 34.603 33.458 1.145 RESID 18 (R): H 9.008 9.008 8.770 0.238 RESID 19 (A): N 127.577 127.577 131.127 -3.550 RESID 19 (A): HA 4.828 4.828 4.538 0.290 RESID 19 (A): C 178.887 178.887 177.429 1.458 RESID 19 (A): CA 53.215 53.215 52.529 0.686 RESID 19 (A): CB 21.164 21.164 19.221 1.943 RESID 19 (A): H 9.456 9.456 8.843 0.613 RESID 20 (V): N 120.989 120.989 121.689 -0.700 RESID 20 (V): HA 4.233 4.233 4.303 -0.070 RESID 20 (V): C 173.478 173.478 175.120 -1.642 RESID 20 (V): CA 61.659 61.659 62.705 -1.046 RESID 20 (V): CB 32.406 32.406 32.191 0.215 RESID 20 (V): H 9.261 9.261 8.469 0.792 RESID 21 (Y): N 120.793 120.793 120.319 0.474 RESID 21 (Y): HA 4.917 4.917 4.949 -0.032 RESID 21 (Y): C 171.768 171.768 173.742 -1.974 RESID 21 (Y): CA 54.783 54.783 55.464 -0.681 RESID 21 (Y): CB 41.028 41.028 39.952 1.076 RESID 21 (Y): H 7.740 7.740 8.303 -0.563 RESID 22 (P): HA 4.569 4.569 4.696 -0.127 RESID 22 (P): C 175.447 175.447 175.106 0.341 RESID 22 (P): CA 61.784 61.784 61.835 -0.051 RESID 22 (P): CB 32.301 32.301 33.145 -0.844 RESID 23 (C): N 117.584 117.584 118.703 -1.119 RESID 23 (C): HA 4.369 4.369 4.354 0.015 RESID 23 (C): C 173.409 173.409 173.627 -0.218 RESID 23 (C): CA 58.325 58.325 57.799 0.526 RESID 23 (C): CB 30.008 30.008 29.999 0.009 RESID 23 (C): H 8.265 8.265 8.311 -0.046 RESID 24 (E): N 131.184 131.184 125.880 5.304 RESID 24 (E): HA 4.539 4.539 4.280 0.259 RESID 24 (E): C 174.814 174.814 175.981 -1.167 RESID 24 (E): CA 54.416 54.416 56.110 -1.694 RESID 24 (E): CB 30.172 30.172 31.076 -0.904 RESID 24 (E): H 8.594 8.594 8.489 0.105 RESID 25 (A): N 128.937 128.937 123.930 5.007 RESID 25 (A): HA 4.180 4.180 4.548 -0.368 RESID 25 (A): C 178.154 178.154 177.670 0.484 RESID 25 (A): CA 52.809 52.809 51.304 1.505 RESID 25 (A): CB 20.779 20.779 19.512 1.267 RESID 25 (A): H 8.555 8.555 8.511 0.044 RESID 26 (E): N 119.582 119.582 123.677 -4.095 RESID 26 (E): HA 4.268 4.268 4.300 -0.032 RESID 26 (E): C 175.916 175.916 176.540 -0.624 RESID 26 (E): CA 56.345 56.345 56.740 -0.395 RESID 26 (E): CB 31.091 31.091 30.619 0.472 RESID 26 (E): H 8.613 8.613 8.876 -0.263 RESID 27 (H): N 115.533 115.533 120.219 -4.686 RESID 27 (H): C 175.986 175.986 175.174 0.812 RESID 27 (H): CA 54.711 54.711 55.499 -0.788 RESID 27 (H): CB 32.077 32.077 31.739 0.338 RESID 27 (H): H 7.418 7.418 8.438 -1.020 RESID 28 (S): HA 4.255 4.255 4.469 -0.214 RESID 28 (S): C 174.619 174.619 174.769 -0.150 RESID 28 (S): CA 60.985 60.985 58.573 2.412 RESID 28 (S): CB 62.890 62.890 62.932 -0.042 RESID 29 (S): N 114.287 114.287 115.565 -1.278 RESID 29 (S): HA 4.405 4.405 4.563 -0.158 RESID 29 (S): C 174.305 174.305 174.009 0.296 RESID 29 (S): CA 58.564 58.564 58.992 -0.428 RESID 29 (S): CB 62.953 62.953 64.106 -1.153 RESID 29 (S): H 8.207 8.207 8.494 -0.287 RESID 30 (E): N 122.312 122.312 122.308 0.004 RESID 30 (E): HA 4.690 4.690 4.575 0.115 RESID 30 (E): C 175.373 175.373 176.612 -1.239 RESID 30 (E): CA 54.894 54.894 56.306 -1.412 RESID 30 (E): CB 31.495 31.495 30.599 0.896 RESID 30 (E): H 7.798 7.798 7.594 0.204 RESID 31 (L): N 118.829 118.829 125.197 -6.368 RESID 31 (L): HA 4.686 4.686 4.630 0.056 RESID 31 (L): C 177.013 177.013 176.468 0.545 RESID 31 (L): CA 54.627 54.627 54.834 -0.207 RESID 31 (L): CB 43.640 43.640 43.057 0.583 RESID 31 (L): H 8.084 8.084 8.814 -0.730 RESID 32 (S): N 115.422 115.422 116.732 -1.310 RESID 32 (S): HA 4.863 4.863 5.348 -0.485 RESID 32 (S): C 173.966 173.966 174.258 -0.292 RESID 32 (S): CA 57.745 57.745 57.218 0.527 RESID 32 (S): CB 64.735 64.735 64.127 0.607 RESID 32 (S): H 8.054 8.054 8.416 -0.362 RESID 33 (F): N 116.920 116.920 120.285 -3.365 RESID 33 (F): HA 4.889 4.889 4.995 -0.106 RESID 33 (F): C 173.660 173.660 173.368 0.292 RESID 33 (F): CA 56.261 56.261 56.902 -0.641 RESID 33 (F): CB 39.272 39.272 41.442 -2.170 RESID 33 (F): H 8.697 8.697 8.931 -0.234 RESID 34 (E): N 119.852 119.852 118.567 1.285 RESID 34 (E): HA 4.622 4.622 4.704 -0.082 RESID 34 (E): C 176.044 176.044 175.029 1.015 RESID 34 (E): CA 53.759 53.759 54.654 -0.895 RESID 34 (E): CB 31.878 31.878 32.459 -0.581 RESID 34 (E): H 8.616 8.616 8.993 -0.377 RESID 35 (I): N 118.386 118.386 120.401 -2.015 RESID 35 (I): HA 3.173 3.173 3.926 -0.753 RESID 35 (I): C 177.205 177.205 177.319 -0.114 RESID 35 (I): CA 64.926 64.926 63.489 1.437 RESID 35 (I): CB 38.013 38.013 36.873 1.140 RESID 35 (I): H 8.428 8.428 8.572 -0.144 RESID 36 (G): N 114.528 114.528 116.037 -1.509 RESID 36 (G): C 173.669 173.669 174.039 -0.370 RESID 36 (G): CA 44.601 44.601 44.705 -0.104 RESID 36 (G): H 8.568 8.568 8.778 -0.210 RESID 37 (A): N 123.910 123.910 125.940 -2.030 RESID 37 (A): HA 3.975 3.975 4.143 -0.168 RESID 37 (A): C 175.106 175.106 176.743 -1.637 RESID 37 (A): CA 53.061 53.061 52.633 0.429 RESID 37 (A): CB 19.337 19.337 18.839 0.498 RESID 37 (A): H 7.564 7.564 7.692 -0.128 RESID 38 (I): N 120.298 120.298 124.417 -4.119 RESID 38 (I): HA 4.867 4.867 4.821 0.046 RESID 38 (I): C 174.910 174.910 175.556 -0.646 RESID 38 (I): CA 58.050 58.050 59.092 -1.042 RESID 38 (I): CB 38.080 38.080 37.336 0.744 RESID 38 (I): H 7.843 7.843 8.040 -0.197 RESID 39 (F): N 124.481 124.481 127.248 -2.767 RESID 39 (F): HA 4.889 4.889 5.154 -0.265 RESID 39 (F): C 175.106 175.106 175.682 -0.576 RESID 39 (F): CA 55.542 55.542 56.165 -0.623 RESID 39 (F): CB 42.173 42.173 41.827 0.346 RESID 39 (F): H 8.884 8.884 8.932 -0.048 RESID 40 (E): N 117.747 117.747 119.103 -1.356 RESID 40 (E): HA 4.788 4.788 4.934 -0.146 RESID 40 (E): C 175.797 175.797 176.054 -0.257 RESID 40 (E): CA 53.945 53.945 55.309 -1.364 RESID 40 (E): CB 32.928 32.928 33.710 -0.782 RESID 40 (E): H 9.047 9.047 8.653 0.394 RESID 41 (D): N 120.461 120.461 119.070 1.391 RESID 41 (D): HA 4.331 4.331 4.284 0.047 RESID 41 (D): C 175.720 175.720 175.597 0.123 RESID 41 (D): CA 54.842 54.842 55.335 -0.493 RESID 41 (D): CB 39.241 39.241 40.508 -1.267 RESID 41 (D): H 8.875 8.875 8.501 0.374 RESID 42 (V): N 120.471 120.471 119.798 0.673 RESID 42 (V): HA 4.788 4.788 4.388 0.400 RESID 42 (V): C 176.652 176.652 175.547 1.105 RESID 42 (V): CA 62.583 62.583 63.689 -1.106 RESID 42 (V): CB 31.408 31.408 31.533 -0.125 RESID 42 (V): H 8.932 8.932 7.932 1.000 RESID 43 (Q): N 124.450 124.450 126.888 -2.438 RESID 43 (Q): HA 4.859 4.859 4.786 0.073 RESID 43 (Q): C 174.928 174.928 174.768 0.160 RESID 43 (Q): CA 53.436 53.436 53.970 -0.534 RESID 43 (Q): CB 33.482 33.482 33.091 0.391 RESID 43 (Q): H 9.057 9.057 8.953 0.104 RESID 44 (T): N 116.345 116.345 115.418 0.927 RESID 44 (T): HA 4.149 4.149 4.500 -0.351 RESID 44 (T): C 174.138 174.138 174.575 -0.437 RESID 44 (T): CA 64.288 64.288 62.743 1.545 RESID 44 (T): CB 69.164 69.164 69.282 -0.118 RESID 44 (T): H 8.640 8.640 8.362 0.278 RESID 45 (S): N 119.635 119.635 118.757 0.878 RESID 45 (S): HA 4.670 4.670 4.809 -0.139 RESID 45 (S): C 174.304 174.304 175.663 -1.359 RESID 45 (S): CA 57.064 57.064 57.281 -0.217 RESID 45 (S): CB 65.275 65.275 64.634 0.641 RESID 45 (S): H 7.971 7.971 8.339 -0.368 RESID 46 (R): N 120.482 120.482 119.189 1.293 RESID 46 (R): HA 4.170 4.170 4.211 -0.041 RESID 46 (R): C 176.486 176.486 176.281 0.205 RESID 46 (R): CA 57.675 57.675 57.440 0.235 RESID 46 (R): CB 30.019 30.019 29.857 0.162 RESID 46 (R): H 8.491 8.491 8.459 0.032 RESID 47 (E): N 121.489 121.489 121.900 -0.411 RESID 47 (E): HA 4.820 4.820 4.714 0.106 RESID 47 (E): C 173.926 173.926 174.490 -0.564 RESID 47 (E): CA 52.716 52.716 53.104 -0.388 RESID 47 (E): CB 30.039 30.039 29.896 0.143 RESID 47 (E): H 8.530 8.530 7.745 0.785 RESID 48 (P): HA 4.363 4.363 4.273 0.090 RESID 48 (P): C 177.954 177.954 176.757 1.197 RESID 48 (P): CA 63.672 63.672 63.713 -0.041 RESID 48 (P): CB 31.798 31.798 30.772 1.026 RESID 49 (G): N 110.220 110.220 110.017 0.203 RESID 49 (G): C 174.196 174.196 172.897 1.299 RESID 49 (G): CA 44.965 44.965 44.948 0.017 RESID 49 (G): H 8.660 8.660 8.169 0.491 RESID 50 (W): N 120.527 120.527 121.238 -0.711 RESID 50 (W): HA 5.098 5.098 5.029 0.069 RESID 50 (W): C 175.686 175.686 174.998 0.688 RESID 50 (W): CA 56.460 56.460 56.595 -0.135 RESID 50 (W): CB 31.745 31.745 32.277 -0.532 RESID 50 (W): H 8.025 8.025 7.956 0.069 RESID 51 (L): N 123.575 123.575 118.972 4.603 RESID 51 (L): HA 4.966 4.966 5.128 -0.162 RESID 51 (L): C 175.162 175.162 176.099 -0.937 RESID 51 (L): CA 52.643 52.643 53.308 -0.665 RESID 51 (L): CB 44.214 44.214 46.034 -1.820 RESID 51 (L): H 9.635 9.635 8.774 0.861 RESID 52 (E): N 119.825 119.825 119.324 0.501 RESID 52 (E): HA 5.180 5.180 5.446 -0.266 RESID 52 (E): C 175.082 175.082 175.778 -0.696 RESID 52 (E): CA 54.693 54.693 54.966 -0.273 RESID 52 (E): CB 32.735 32.735 33.630 -0.895 RESID 52 (E): H 9.144 9.144 8.582 0.562 RESID 53 (G): N 106.528 106.528 110.949 -4.421 RESID 53 (G): C 170.278 170.278 172.225 -1.947 RESID 53 (G): CA 45.500 45.500 45.595 -0.095 RESID 53 (G): H 8.500 8.500 8.713 -0.213 RESID 54 (T): N 115.540 115.540 116.255 -0.715 RESID 54 (T): HA 5.334 5.334 5.107 0.227 RESID 54 (T): C 173.549 173.549 173.052 0.497 RESID 54 (T): CA 61.186 61.186 62.260 -1.074 RESID 54 (T): CB 69.935 69.935 71.008 -1.073 RESID 54 (T): H 9.085 9.085 8.887 0.198 RESID 55 (L): N 128.613 128.613 128.712 -0.099 RESID 55 (L): HA 4.842 4.842 4.718 0.124 RESID 55 (L): C 176.045 176.045 176.187 -0.142 RESID 55 (L): CA 53.387 53.387 53.256 0.131 RESID 55 (L): CB 45.579 45.579 43.331 2.248 RESID 55 (L): H 9.368 9.368 8.288 1.080 RESID 56 (N): N 128.674 128.674 122.828 5.846 RESID 56 (N): HA 4.403 4.403 4.327 0.076 RESID 56 (N): C 175.457 175.457 175.784 -0.327 RESID 56 (N): CA 54.126 54.126 55.306 -1.180 RESID 56 (N): CB 37.291 37.291 37.119 0.172 RESID 56 (N): H 9.670 9.670 9.024 0.646 RESID 57 (G): N 102.683 102.683 106.431 -3.748 RESID 57 (G): C 173.175 173.175 172.847 0.328 RESID 57 (G): CA 45.263 45.263 45.167 0.096 RESID 57 (G): H 8.441 8.441 8.357 0.084 RESID 58 (K): N 122.749 122.749 123.339 -0.590 RESID 58 (K): HA 4.621 4.621 4.448 0.173 RESID 58 (K): C 173.237 173.237 175.380 -2.143 RESID 58 (K): CA 54.962 54.962 55.516 -0.554 RESID 58 (K): CB 34.303 34.303 33.219 1.084 RESID 58 (K): H 7.847 7.847 7.823 0.024 RESID 59 (R): N 127.435 127.435 128.476 -1.041 RESID 59 (R): HA 5.417 5.417 5.253 0.164 RESID 59 (R): C 176.486 176.486 175.864 0.622 RESID 59 (R): CA 54.079 54.079 55.181 -1.101 RESID 59 (R): CB 31.815 31.815 31.569 0.246 RESID 59 (R): H 8.741 8.741 8.656 0.085 RESID 60 (G): N 112.447 112.447 112.353 0.094 RESID 60 (G): C 170.709 170.709 172.288 -1.579 RESID 60 (G): CA 45.648 45.648 45.015 0.633 RESID 60 (G): H 8.745 8.745 8.683 0.062 RESID 61 (L): N 117.631 117.631 121.289 -3.658 RESID 61 (L): HA 5.330 5.330 5.056 0.274 RESID 61 (L): C 178.461 178.461 176.705 1.756 RESID 61 (L): CA 54.784 54.784 55.288 -0.503 RESID 61 (L): CB 44.075 44.075 42.582 1.493 RESID 61 (L): H 8.527 8.527 8.159 0.368 RESID 62 (I): N 121.463 121.463 122.885 -1.422 RESID 62 (I): HA 4.899 4.899 4.766 0.133 RESID 62 (I): C 172.776 172.776 173.756 -0.980 RESID 62 (I): CA 58.089 58.089 58.087 0.002 RESID 62 (I): CB 43.821 43.821 39.822 3.999 RESID 62 (I): H 9.387 9.387 8.845 0.542 RESID 63 (P): HA 3.610 3.610 4.233 -0.623 RESID 63 (P): C 179.007 179.007 177.164 1.843 RESID 63 (P): CA 62.475 62.475 62.603 -0.129 RESID 63 (P): CB 30.637 30.637 31.666 -1.029 RESID 64 (Q): N 124.254 124.254 123.657 0.597 RESID 64 (Q): HA 3.624 3.624 3.878 -0.254 RESID 64 (Q): C 176.210 176.210 176.497 -0.287 RESID 64 (Q): CA 58.984 58.984 58.473 0.511 RESID 64 (Q): CB 28.212 28.212 27.496 0.716 RESID 64 (Q): H 8.045 8.045 8.511 -0.466 RESID 65 (N): N 111.289 111.289 114.983 -3.694 RESID 65 (N): HA 4.722 4.722 4.580 0.142 RESID 65 (N): C 175.720 175.720 176.484 -0.764 RESID 65 (N): CA 53.734 53.734 54.767 -1.033 RESID 65 (N): CB 36.735 36.735 38.453 -1.718 RESID 65 (N): H 8.543 8.543 7.965 0.578 RESID 66 (Y): N 118.333 118.333 117.087 1.246 RESID 66 (Y): HA 4.906 4.906 4.835 0.071 RESID 66 (Y): C 175.641 175.641 175.319 0.322 RESID 66 (Y): CA 57.121 57.121 57.567 -0.446 RESID 66 (Y): CB 37.682 37.682 38.823 -1.141 RESID 66 (Y): H 7.919 7.919 7.539 0.380 RESID 67 (V): N 108.796 108.796 110.426 -1.630 RESID 67 (V): HA 5.441 5.441 4.957 0.484 RESID 67 (V): C 173.714 173.714 174.559 -0.845 RESID 67 (V): CA 57.990 57.990 58.708 -0.718 RESID 67 (V): CB 35.467 35.467 34.812 0.655 RESID 67 (V): H 7.341 7.341 7.347 -0.006 RESID 68 (K): N 120.974 120.974 122.470 -1.496 RESID 68 (K): HA 4.692 4.692 4.639 0.053 RESID 68 (K): C 175.962 175.962 175.578 0.384 RESID 68 (K): CA 54.108 54.108 54.365 -0.257 RESID 68 (K): CB 35.051 35.051 35.099 -0.048 RESID 68 (K): H 8.907 8.907 8.351 0.556 RESID 69 (L): N 126.343 126.343 128.492 -2.149 RESID 69 (L): HA 4.392 4.392 4.438 -0.046 RESID 69 (L): C 176.293 176.293 176.907 -0.614 RESID 69 (L): CA 55.627 55.627 55.185 0.442 RESID 69 (L): CB 41.278 41.278 41.214 0.064 RESID 69 (L): H 8.791 8.791 8.620 0.171 N HA C CA CB H RESID 9 (S): ----- -0.049 ----- 0.382 -0.333 ----- RESID 10 (H): ----- 0.245 0.720 -0.713 1.269 ----- RESID 11 (M): -6.002 -0.040 1.217 1.197 -2.016 0.554 RESID 12 (I): 0.321 0.030 0.762 -0.485 0.228 0.195 RESID 13 (R): 3.401 -0.069 0.492 1.166 -0.849 0.360 RESID 14 (S): 3.649 0.326 -0.363 -1.089 1.049 -0.139 RESID 15 (R): 2.812 0.315 -1.206 -1.608 0.180 0.851 RESID 16 (K): 1.576 0.115 0.068 -0.079 1.280 0.453 RESID 17 (A): -2.794 0.131 -1.306 -0.412 0.376 -0.181 RESID 18 (R): -3.400 0.748 0.911 -1.012 1.145 0.238 RESID 19 (A): -3.550 0.290 1.458 0.686 1.943 0.613 RESID 20 (V): -0.700 -0.070 -1.642 -1.046 0.215 0.792 RESID 21 (Y): 0.474 -0.032 -1.974 -0.681 1.076 -0.563 RESID 22 (P): ----- -0.127 0.341 -0.051 -0.844 ----- RESID 23 (C): -1.119 0.015 -0.218 0.526 0.009 -0.046 RESID 24 (E): 5.304 0.259 -1.167 -1.694 -0.904 0.105 RESID 25 (A): 5.007 -0.368 0.484 1.505 1.267 0.044 RESID 26 (E): -4.095 -0.032 -0.624 -0.395 0.472 -0.263 RESID 27 (H): -4.686 ----- 0.812 -0.788 0.338 -1.020 RESID 28 (S): ----- -0.214 -0.150 2.412 -0.042 ----- RESID 29 (S): -1.278 -0.158 0.296 -0.428 -1.153 -0.287 RESID 30 (E): 0.004 0.115 -1.239 -1.412 0.896 0.204 RESID 31 (L): -6.368 0.056 0.545 -0.207 0.583 -0.730 RESID 32 (S): -1.310 -0.485 -0.292 0.527 0.607 -0.362 RESID 33 (F): -3.365 -0.106 0.292 -0.641 -2.170 -0.234 RESID 34 (E): 1.285 -0.082 1.015 -0.895 -0.581 -0.377 RESID 35 (I): -2.015 -0.753 -0.114 1.437 1.140 -0.144 RESID 36 (G): -1.509 ----- -0.370 -0.104 ----- -0.210 RESID 37 (A): -2.030 -0.168 -1.637 0.429 0.498 -0.128 RESID 38 (I): -4.119 0.046 -0.646 -1.042 0.744 -0.197 RESID 39 (F): -2.767 -0.265 -0.576 -0.623 0.346 -0.048 RESID 40 (E): -1.356 -0.146 -0.257 -1.364 -0.782 0.394 RESID 41 (D): 1.391 0.047 0.123 -0.493 -1.267 0.374 RESID 42 (V): 0.673 0.400 1.105 -1.106 -0.125 1.000 RESID 43 (Q): -2.438 0.073 0.160 -0.534 0.391 0.104 RESID 44 (T): 0.927 -0.351 -0.437 1.545 -0.118 0.278 RESID 45 (S): 0.878 -0.139 -1.359 -0.217 0.641 -0.368 RESID 46 (R): 1.293 -0.041 0.205 0.235 0.162 0.032 RESID 47 (E): -0.411 0.106 -0.564 -0.388 0.143 0.785 RESID 48 (P): ----- 0.090 1.197 -0.041 1.026 ----- RESID 49 (G): 0.203 ----- 1.299 0.017 ----- 0.491 RESID 50 (W): -0.711 0.069 0.688 -0.135 -0.532 0.069 RESID 51 (L): 4.603 -0.162 -0.937 -0.665 -1.820 0.861 RESID 52 (E): 0.501 -0.266 -0.696 -0.273 -0.895 0.562 RESID 53 (G): -4.421 ----- -1.947 -0.095 ----- -0.213 RESID 54 (T): -0.715 0.227 0.497 -1.074 -1.073 0.198 RESID 55 (L): -0.099 0.124 -0.142 0.131 2.248 1.080 RESID 56 (N): 5.846 0.076 -0.327 -1.180 0.172 0.646 RESID 57 (G): -3.748 ----- 0.328 0.096 ----- 0.084 RESID 58 (K): -0.590 0.173 -2.143 -0.554 1.084 0.024 RESID 59 (R): -1.041 0.164 0.622 -1.101 0.246 0.085 RESID 60 (G): 0.094 ----- -1.579 0.633 ----- 0.062 RESID 61 (L): -3.658 0.274 1.756 -0.503 1.493 0.368 RESID 62 (I): -1.422 0.133 -0.980 0.002 3.999 0.542 RESID 63 (P): ----- -0.623 1.843 -0.129 -1.029 ----- RESID 64 (Q): 0.597 -0.254 -0.287 0.511 0.716 -0.466 RESID 65 (N): -3.694 0.142 -0.764 -1.033 -1.718 0.578 RESID 66 (Y): 1.246 0.071 0.322 -0.446 -1.141 0.380 RESID 67 (V): -1.630 0.484 -0.845 -0.718 0.655 -0.006 RESID 68 (K): -1.496 0.053 0.384 -0.257 -0.048 0.556 RESID 69 (L): -2.149 -0.046 -0.614 0.442 0.064 0.171 DATA CS_STAT_INFO N RMS: 2.790 ppm Count: 56 Average Difference: 0.674 +/- 2.731 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 67 Average Difference: 0.020 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 0.958 ppm Count: 60 Average Difference: 0.124 +/- 0.958 ppm DATA CS_STAT_INFO CA RMS: 0.871 ppm Count: 62 Average Difference: 0.251 +/- 0.840 ppm DATA CS_STAT_INFO CB RMS: 1.115 ppm Count: 56 Average Difference: -0.165 +/- 1.113 ppm DATA CS_STAT_INFO HN RMS: 0.458 ppm Count: 56 Average Difference: -0.141 +/- 0.439 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (G): N 113.935 113.935 112.720 1.215 RESID 2 (G): CA 43.362 43.362 45.521 -2.159 RESID 2 (G): H 8.251 8.251 8.725 -0.474 RESID 9 (S): HA 4.375 4.375 4.401 -0.026 RESID 9 (S): CA 58.422 58.422 58.330 0.092 RESID 9 (S): CB 63.552 63.552 65.026 -1.474 RESID 10 (H): HA 4.622 4.622 4.396 0.226 RESID 10 (H): C 174.853 174.853 174.082 0.771 RESID 10 (H): CA 55.967 55.967 56.786 -0.819 RESID 10 (H): CB 30.242 30.242 28.648 1.593 RESID 11 (M): N 121.242 121.242 120.056 1.186 RESID 11 (M): HA 4.432 4.432 4.534 -0.102 RESID 11 (M): C 175.804 175.804 174.947 0.857 RESID 11 (M): CA 55.487 55.487 55.231 0.256 RESID 11 (M): CB 32.712 32.712 34.419 -1.707 RESID 11 (M): H 8.210 8.210 7.987 0.223 RESID 12 (I): N 122.708 122.708 123.735 -1.027 RESID 12 (I): HA 4.173 4.173 4.095 0.078 RESID 12 (I): C 175.916 175.916 175.923 -0.007 RESID 12 (I): CA 60.878 60.878 61.514 -0.636 RESID 12 (I): CB 38.534 38.534 35.244 3.290 RESID 12 (I): H 8.236 8.236 8.338 -0.102 RESID 13 (R): N 125.079 125.079 125.358 -0.279 RESID 13 (R): HA 4.472 4.472 4.526 -0.054 RESID 13 (R): C 175.573 175.573 175.513 0.060 RESID 13 (R): CA 55.645 55.645 55.691 -0.046 RESID 13 (R): CB 31.256 31.256 30.953 0.303 RESID 13 (R): H 8.386 8.386 7.923 0.463 RESID 14 (S): N 117.250 117.250 115.766 1.484 RESID 14 (S): HA 4.441 4.441 4.591 -0.150 RESID 14 (S): C 174.090 174.090 174.116 -0.026 RESID 14 (S): CA 58.062 58.062 58.409 -0.347 RESID 14 (S): CB 63.638 63.638 64.211 -0.573 RESID 14 (S): H 8.386 8.386 7.899 0.487 RESID 15 (R): N 123.266 123.266 127.121 -3.855 RESID 15 (R): HA 4.651 4.651 4.241 0.410 RESID 15 (R): C 174.913 174.913 175.376 -0.463 RESID 15 (R): CA 54.960 54.960 56.231 -1.271 RESID 15 (R): CB 31.574 31.574 31.001 0.573 RESID 15 (R): H 8.721 8.721 8.534 0.187 RESID 16 (K): N 120.105 120.105 123.260 -3.155 RESID 16 (K): HA 5.315 5.315 5.431 -0.117 RESID 16 (K): C 175.755 175.755 175.775 -0.020 RESID 16 (K): CA 54.926 54.926 54.703 0.223 RESID 16 (K): CB 36.741 36.741 36.501 0.240 RESID 16 (K): H 8.406 8.406 8.395 0.011 RESID 17 (A): N 118.564 118.564 120.809 -2.245 RESID 17 (A): HA 5.256 5.256 5.026 0.230 RESID 17 (A): C 173.884 173.884 175.015 -1.131 RESID 17 (A): CA 50.673 50.673 51.303 -0.630 RESID 17 (A): CB 23.580 23.580 23.332 0.248 RESID 17 (A): H 8.310 8.310 8.586 -0.276 RESID 18 (R): N 119.872 119.872 121.594 -1.722 RESID 18 (R): HA 5.755 5.755 5.174 0.581 RESID 18 (R): C 176.196 176.196 175.394 0.802 RESID 18 (R): CA 53.023 53.023 54.392 -1.369 RESID 18 (R): CB 34.603 34.603 33.976 0.627 RESID 18 (R): H 9.008 9.008 8.610 0.398 RESID 19 (A): N 127.577 127.577 130.770 -3.193 RESID 19 (A): HA 4.828 4.828 4.501 0.327 RESID 19 (A): C 178.887 178.887 177.422 1.465 RESID 19 (A): CA 53.215 53.215 52.682 0.533 RESID 19 (A): CB 21.164 21.164 19.256 1.908 RESID 19 (A): H 9.456 9.456 8.716 0.740 RESID 20 (V): N 120.989 120.989 121.598 -0.609 RESID 20 (V): HA 4.233 4.233 4.276 -0.043 RESID 20 (V): C 173.478 173.478 175.227 -1.749 RESID 20 (V): CA 61.659 61.659 62.824 -1.165 RESID 20 (V): CB 32.406 32.406 31.790 0.616 RESID 20 (V): H 9.261 9.261 8.437 0.824 RESID 21 (Y): N 120.793 120.793 120.056 0.737 RESID 21 (Y): HA 4.917 4.917 5.069 -0.152 RESID 21 (Y): C 171.768 171.768 173.801 -2.033 RESID 21 (Y): CA 54.783 54.783 55.202 -0.419 RESID 21 (Y): CB 41.028 41.028 39.604 1.424 RESID 21 (Y): H 7.740 7.740 7.945 -0.205 RESID 22 (P): HA 4.569 4.569 4.630 -0.061 RESID 22 (P): C 175.447 175.447 175.470 -0.023 RESID 22 (P): CA 61.784 61.784 62.442 -0.658 RESID 22 (P): CB 32.301 32.301 32.444 -0.143 RESID 23 (C): N 117.584 117.584 124.275 -6.691 RESID 23 (C): HA 4.369 4.369 4.036 0.333 RESID 23 (C): C 173.409 173.409 173.232 0.177 RESID 23 (C): CA 58.325 58.325 56.544 1.781 RESID 23 (C): CB 30.008 30.008 27.799 2.209 RESID 23 (C): H 8.265 8.265 8.329 -0.064 RESID 24 (E): N 131.184 131.184 127.667 3.517 RESID 24 (E): HA 4.539 4.539 4.195 0.344 RESID 24 (E): C 174.814 174.814 175.184 -0.370 RESID 24 (E): CA 54.416 54.416 56.483 -2.067 RESID 24 (E): CB 30.172 30.172 29.996 0.176 RESID 24 (E): H 8.594 8.594 8.475 0.119 RESID 25 (A): N 128.937 128.937 128.172 0.765 RESID 25 (A): HA 4.180 4.180 4.530 -0.350 RESID 25 (A): C 178.154 178.154 177.656 0.498 RESID 25 (A): CA 52.809 52.809 51.471 1.338 RESID 25 (A): CB 20.779 20.779 20.178 0.601 RESID 25 (A): H 8.555 8.555 8.320 0.235 RESID 26 (E): N 119.582 119.582 120.965 -1.383 RESID 26 (E): HA 4.268 4.268 4.274 -0.006 RESID 26 (E): C 175.916 175.916 176.567 -0.651 RESID 26 (E): CA 56.345 56.345 57.307 -0.962 RESID 26 (E): CB 31.091 31.091 30.003 1.088 RESID 26 (E): H 8.613 8.613 8.874 -0.261 RESID 27 (H): N 115.533 115.533 117.994 -2.461 RESID 27 (H): C 175.986 175.986 174.666 1.320 RESID 27 (H): CA 54.711 54.711 54.453 0.258 RESID 27 (H): CB 32.077 32.077 31.682 0.395 RESID 27 (H): H 7.418 7.418 7.600 -0.182 RESID 28 (S): HA 4.255 4.255 4.446 -0.191 RESID 28 (S): C 174.619 174.619 176.046 -1.427 RESID 28 (S): CA 60.985 60.985 60.242 0.744 RESID 28 (S): CB 62.890 62.890 63.790 -0.900 RESID 29 (S): N 114.287 114.287 117.764 -3.477 RESID 29 (S): HA 4.405 4.405 4.202 0.203 RESID 29 (S): C 174.305 174.305 174.381 -0.076 RESID 29 (S): CA 58.564 58.564 61.462 -2.898 RESID 29 (S): CB 62.953 62.953 63.379 -0.426 RESID 29 (S): H 8.207 8.207 8.649 -0.442 RESID 30 (E): N 122.312 122.312 121.249 1.063 RESID 30 (E): HA 4.690 4.690 4.601 0.089 RESID 30 (E): C 175.373 175.373 176.210 -0.837 RESID 30 (E): CA 54.894 54.894 56.563 -1.669 RESID 30 (E): CB 31.495 31.495 29.155 2.340 RESID 30 (E): H 7.798 7.798 8.080 -0.282 RESID 31 (L): N 118.829 118.829 128.049 -9.220 RESID 31 (L): HA 4.686 4.686 4.422 0.264 RESID 31 (L): C 177.013 177.013 177.175 -0.162 RESID 31 (L): CA 54.627 54.627 55.539 -0.912 RESID 31 (L): CB 43.640 43.640 42.205 1.435 RESID 31 (L): H 8.084 8.084 8.623 -0.539 RESID 32 (S): N 115.422 115.422 117.861 -2.439 RESID 32 (S): HA 4.863 4.863 5.253 -0.390 RESID 32 (S): C 173.966 173.966 174.297 -0.331 RESID 32 (S): CA 57.745 57.745 57.542 0.203 RESID 32 (S): CB 64.735 64.735 64.256 0.479 RESID 32 (S): H 8.054 8.054 8.498 -0.444 RESID 33 (F): N 116.920 116.920 119.287 -2.367 RESID 33 (F): HA 4.889 4.889 5.026 -0.137 RESID 33 (F): C 173.660 173.660 173.402 0.258 RESID 33 (F): CA 56.261 56.261 57.103 -0.842 RESID 33 (F): CB 39.272 39.272 40.412 -1.140 RESID 33 (F): H 8.697 8.697 8.474 0.223 RESID 34 (E): N 119.852 119.852 118.257 1.595 RESID 34 (E): HA 4.622 4.622 4.817 -0.196 RESID 34 (E): C 176.044 176.044 175.493 0.551 RESID 34 (E): CA 53.759 53.759 54.386 -0.627 RESID 34 (E): CB 31.878 31.878 33.757 -1.879 RESID 34 (E): H 8.616 8.616 8.662 -0.046 RESID 35 (I): N 118.386 118.386 120.315 -1.929 RESID 35 (I): HA 3.173 3.173 3.917 -0.744 RESID 35 (I): C 177.205 177.205 177.803 -0.598 RESID 35 (I): CA 64.926 64.926 63.328 1.598 RESID 35 (I): CB 38.013 38.013 37.366 0.647 RESID 35 (I): H 8.428 8.428 8.615 -0.187 RESID 36 (G): N 114.528 114.528 115.289 -0.761 RESID 36 (G): C 173.669 173.669 173.999 -0.330 RESID 36 (G): CA 44.601 44.601 44.804 -0.203 RESID 36 (G): H 8.568 8.568 8.869 -0.301 RESID 37 (A): N 123.910 123.910 124.221 -0.311 RESID 37 (A): HA 3.975 3.975 4.222 -0.247 RESID 37 (A): C 175.106 175.106 176.502 -1.396 RESID 37 (A): CA 53.061 53.061 51.410 1.651 RESID 37 (A): CB 19.337 19.337 18.697 0.640 RESID 37 (A): H 7.564 7.564 7.563 0.001 RESID 38 (I): N 120.298 120.298 125.284 -4.986 RESID 38 (I): HA 4.867 4.867 4.578 0.289 RESID 38 (I): C 174.910 174.910 175.039 -0.129 RESID 38 (I): CA 58.050 58.050 58.996 -0.946 RESID 38 (I): CB 38.080 38.080 36.835 1.245 RESID 38 (I): H 7.843 7.843 7.704 0.139 RESID 39 (F): N 124.481 124.481 127.786 -3.305 RESID 39 (F): HA 4.889 4.889 5.119 -0.230 RESID 39 (F): C 175.106 175.106 175.403 -0.297 RESID 39 (F): CA 55.542 55.542 56.047 -0.505 RESID 39 (F): CB 42.173 42.173 41.288 0.885 RESID 39 (F): H 8.884 8.884 8.651 0.233 RESID 40 (E): N 117.747 117.747 121.037 -3.290 RESID 40 (E): HA 4.788 4.788 4.649 0.139 RESID 40 (E): C 175.797 175.797 175.869 -0.072 RESID 40 (E): CA 53.945 53.945 55.308 -1.363 RESID 40 (E): CB 32.928 32.928 33.124 -0.196 RESID 40 (E): H 9.047 9.047 8.627 0.420 RESID 41 (D): N 120.461 120.461 121.935 -1.474 RESID 41 (D): HA 4.331 4.331 4.315 0.016 RESID 41 (D): C 175.720 175.720 174.802 0.918 RESID 41 (D): CA 54.842 54.842 55.151 -0.309 RESID 41 (D): CB 39.241 39.241 40.089 -0.848 RESID 41 (D): H 8.875 8.875 8.651 0.224 RESID 42 (V): N 120.471 120.471 121.219 -0.748 RESID 42 (V): HA 4.788 4.788 4.932 -0.144 RESID 42 (V): C 176.652 176.652 175.683 0.969 RESID 42 (V): CA 62.583 62.583 62.555 0.028 RESID 42 (V): CB 31.408 31.408 32.776 -1.368 RESID 42 (V): H 8.932 8.932 8.208 0.724 RESID 43 (Q): N 124.450 124.450 125.294 -0.844 RESID 43 (Q): HA 4.859 4.859 4.728 0.131 RESID 43 (Q): C 174.928 174.928 174.958 -0.030 RESID 43 (Q): CA 53.436 53.436 53.396 0.040 RESID 43 (Q): CB 33.482 33.482 33.128 0.354 RESID 43 (Q): H 9.057 9.057 8.859 0.198 RESID 44 (T): N 116.345 116.345 117.143 -0.798 RESID 44 (T): HA 4.149 4.149 4.372 -0.223 RESID 44 (T): C 174.138 174.138 174.510 -0.372 RESID 44 (T): CA 64.288 64.288 63.540 0.748 RESID 44 (T): CB 69.164 69.164 69.164 0.000 RESID 44 (T): H 8.640 8.640 8.477 0.163 RESID 45 (S): N 119.635 119.635 121.090 -1.455 RESID 45 (S): HA 4.670 4.670 4.675 -0.005 RESID 45 (S): C 174.304 174.304 175.675 -1.371 RESID 45 (S): CA 57.064 57.064 56.404 0.660 RESID 45 (S): CB 65.275 65.275 64.270 1.005 RESID 45 (S): H 7.971 7.971 8.312 -0.341 RESID 46 (R): N 120.482 120.482 120.524 -0.042 RESID 46 (R): HA 4.170 4.170 4.352 -0.182 RESID 46 (R): C 176.486 176.486 176.643 -0.157 RESID 46 (R): CA 57.675 57.675 57.314 0.361 RESID 46 (R): CB 30.019 30.019 30.133 -0.114 RESID 46 (R): H 8.491 8.491 8.652 -0.161 RESID 47 (E): N 121.489 121.489 122.665 -1.176 RESID 47 (E): HA 4.820 4.820 4.444 0.376 RESID 47 (E): C 173.926 173.926 174.912 -0.986 RESID 47 (E): CA 52.716 52.716 54.096 -1.380 RESID 47 (E): CB 30.039 30.039 29.038 1.001 RESID 47 (E): H 8.530 8.530 7.759 0.771 RESID 48 (P): HA 4.363 4.363 4.436 -0.073 RESID 48 (P): C 177.954 177.954 177.065 0.889 RESID 48 (P): CA 63.672 63.672 63.522 0.150 RESID 48 (P): CB 31.798 31.798 31.923 -0.125 RESID 49 (G): N 110.220 110.220 111.512 -1.292 RESID 49 (G): C 174.196 174.196 173.734 0.462 RESID 49 (G): CA 44.965 44.965 45.105 -0.140 RESID 49 (G): H 8.660 8.660 8.639 0.021 RESID 50 (W): N 120.527 120.527 120.628 -0.101 RESID 50 (W): HA 5.098 5.098 5.474 -0.376 RESID 50 (W): C 175.686 175.686 175.684 0.002 RESID 50 (W): CA 56.460 56.460 56.463 -0.003 RESID 50 (W): CB 31.745 31.745 30.878 0.867 RESID 50 (W): H 8.025 8.025 7.586 0.439 RESID 51 (L): N 123.575 123.575 120.555 3.020 RESID 51 (L): HA 4.966 4.966 5.105 -0.139 RESID 51 (L): C 175.162 175.162 175.998 -0.836 RESID 51 (L): CA 52.643 52.643 53.311 -0.668 RESID 51 (L): CB 44.214 44.214 44.997 -0.783 RESID 51 (L): H 9.635 9.635 9.160 0.475 RESID 52 (E): N 119.825 119.825 119.607 0.218 RESID 52 (E): HA 5.180 5.180 5.621 -0.441 RESID 52 (E): C 175.082 175.082 176.244 -1.162 RESID 52 (E): CA 54.693 54.693 54.609 0.083 RESID 52 (E): CB 32.735 32.735 32.611 0.124 RESID 52 (E): H 9.144 9.144 8.731 0.413 RESID 53 (G): N 106.528 106.528 110.191 -3.663 RESID 53 (G): C 170.278 170.278 172.987 -2.709 RESID 53 (G): CA 45.500 45.500 45.236 0.264 RESID 53 (G): H 8.500 8.500 7.983 0.517 RESID 54 (T): N 115.540 115.540 118.702 -3.162 RESID 54 (T): HA 5.334 5.334 4.715 0.619 RESID 54 (T): C 173.549 173.549 173.334 0.215 RESID 54 (T): CA 61.186 61.186 62.735 -1.549 RESID 54 (T): CB 69.935 69.935 69.628 0.307 RESID 54 (T): H 9.085 9.085 8.510 0.575 RESID 55 (L): N 128.613 128.613 130.474 -1.861 RESID 55 (L): HA 4.842 4.842 4.704 0.138 RESID 55 (L): C 176.045 176.045 176.114 -0.069 RESID 55 (L): CA 53.387 53.387 53.398 -0.011 RESID 55 (L): CB 45.579 45.579 43.404 2.175 RESID 55 (L): H 9.368 9.368 8.713 0.655 RESID 56 (N): N 128.674 128.674 124.947 3.727 RESID 56 (N): HA 4.403 4.403 4.446 -0.043 RESID 56 (N): C 175.457 175.457 175.330 0.127 RESID 56 (N): CA 54.126 54.126 54.111 0.014 RESID 56 (N): CB 37.291 37.291 37.066 0.225 RESID 56 (N): H 9.670 9.670 9.402 0.268 RESID 57 (G): N 102.683 102.683 103.393 -0.710 RESID 57 (G): C 173.175 173.175 173.352 -0.177 RESID 57 (G): CA 45.263 45.263 44.985 0.278 RESID 57 (G): H 8.441 8.441 8.558 -0.117 RESID 58 (K): N 122.749 122.749 121.033 1.716 RESID 58 (K): HA 4.621 4.621 4.584 0.037 RESID 58 (K): C 173.237 173.237 174.920 -1.683 RESID 58 (K): CA 54.962 54.962 55.253 -0.291 RESID 58 (K): CB 34.303 34.303 34.605 -0.302 RESID 58 (K): H 7.847 7.847 7.650 0.197 RESID 59 (R): N 127.435 127.435 127.950 -0.515 RESID 59 (R): HA 5.417 5.417 5.432 -0.015 RESID 59 (R): C 176.486 176.486 175.644 0.842 RESID 59 (R): CA 54.079 54.079 55.014 -0.935 RESID 59 (R): CB 31.815 31.815 32.935 -1.120 RESID 59 (R): H 8.741 8.741 8.750 -0.009 RESID 60 (G): N 112.447 112.447 109.842 2.605 RESID 60 (G): C 170.709 170.709 172.404 -1.695 RESID 60 (G): CA 45.648 45.648 45.064 0.584 RESID 60 (G): H 8.745 8.745 7.911 0.834 RESID 61 (L): N 117.631 117.631 121.785 -4.154 RESID 61 (L): HA 5.330 5.330 4.624 0.706 RESID 61 (L): C 178.461 178.461 176.552 1.909 RESID 61 (L): CA 54.784 54.784 55.727 -0.943 RESID 61 (L): CB 44.075 44.075 42.159 1.916 RESID 61 (L): H 8.527 8.527 8.250 0.277 RESID 62 (I): N 121.463 121.463 124.775 -3.312 RESID 62 (I): HA 4.899 4.899 4.834 0.065 RESID 62 (I): C 172.776 172.776 173.688 -0.912 RESID 62 (I): CA 58.089 58.089 58.095 -0.006 RESID 62 (I): CB 43.821 43.821 40.812 3.009 RESID 62 (I): H 9.387 9.387 9.340 0.047 RESID 63 (P): HA 3.610 3.610 4.122 -0.512 RESID 63 (P): C 179.007 179.007 177.180 1.827 RESID 63 (P): CA 62.475 62.475 62.187 0.288 RESID 63 (P): CB 30.637 30.637 31.270 -0.633 RESID 64 (Q): N 124.254 124.254 127.004 -2.750 RESID 64 (Q): HA 3.624 3.624 3.840 -0.216 RESID 64 (Q): C 176.210 176.210 177.836 -1.626 RESID 64 (Q): CA 58.984 58.984 59.263 -0.279 RESID 64 (Q): CB 28.212 28.212 28.505 -0.292 RESID 64 (Q): H 8.045 8.045 8.070 -0.025 RESID 65 (N): N 111.289 111.289 117.779 -6.490 RESID 65 (N): HA 4.722 4.722 4.490 0.232 RESID 65 (N): C 175.720 175.720 176.692 -0.972 RESID 65 (N): CA 53.734 53.734 55.444 -1.710 RESID 65 (N): CB 36.735 36.735 38.093 -1.358 RESID 65 (N): H 8.543 8.543 8.516 0.027 RESID 66 (Y): N 118.333 118.333 115.074 3.259 RESID 66 (Y): HA 4.906 4.906 4.898 0.008 RESID 66 (Y): C 175.641 175.641 174.958 0.683 RESID 66 (Y): CA 57.121 57.121 59.255 -2.134 RESID 66 (Y): CB 37.682 37.682 39.556 -1.874 RESID 66 (Y): H 7.919 7.919 7.737 0.182 RESID 67 (V): N 108.796 108.796 110.398 -1.602 RESID 67 (V): HA 5.441 5.441 4.842 0.599 RESID 67 (V): C 173.714 173.714 174.733 -1.019 RESID 67 (V): CA 57.990 57.990 58.872 -0.882 RESID 67 (V): CB 35.467 35.467 34.804 0.663 RESID 67 (V): H 7.341 7.341 7.328 0.013 RESID 68 (K): N 120.974 120.974 121.672 -0.698 RESID 68 (K): HA 4.692 4.692 4.579 0.113 RESID 68 (K): C 175.962 175.962 175.595 0.367 RESID 68 (K): CA 54.108 54.108 54.804 -0.696 RESID 68 (K): CB 35.051 35.051 35.390 -0.339 RESID 68 (K): H 8.907 8.907 8.112 0.795 RESID 69 (L): N 126.343 126.343 127.479 -1.136 RESID 69 (L): HA 4.392 4.392 4.439 -0.047 RESID 69 (L): C 176.293 176.293 177.155 -0.862 RESID 69 (L): CA 55.627 55.627 55.600 0.027 RESID 69 (L): CB 41.278 41.278 41.386 -0.109 RESID 69 (L): H 8.791 8.791 8.681 0.110 N HA C CA CB H RESID 9 (S): ----- -0.026 ----- 0.092 -1.474 ----- RESID 10 (H): ----- 0.226 0.771 -0.819 1.593 ----- RESID 11 (M): 1.186 -0.102 0.857 0.256 -1.707 0.223 RESID 12 (I): -1.027 0.078 -0.007 -0.636 3.290 -0.102 RESID 13 (R): -0.279 -0.054 0.060 -0.046 0.303 0.463 RESID 14 (S): 1.484 -0.150 -0.026 -0.347 -0.573 0.487 RESID 15 (R): -3.855 0.410 -0.463 -1.271 0.573 0.187 RESID 16 (K): -3.155 -0.117 -0.020 0.223 0.240 0.011 RESID 17 (A): -2.245 0.230 -1.131 -0.630 0.248 -0.276 RESID 18 (R): -1.722 0.581 0.802 -1.369 0.627 0.398 RESID 19 (A): -3.193 0.327 1.465 0.533 1.908 0.740 RESID 20 (V): -0.609 -0.043 -1.749 -1.165 0.616 0.824 RESID 21 (Y): 0.737 -0.152 -2.033 -0.419 1.424 -0.205 RESID 22 (P): ----- -0.061 -0.023 -0.658 -0.143 ----- RESID 23 (C): -6.691 0.333 0.177 1.781 2.209 -0.064 RESID 24 (E): 3.517 0.344 -0.370 -2.067 0.176 0.119 RESID 25 (A): 0.765 -0.350 0.498 1.338 0.601 0.235 RESID 26 (E): -1.383 -0.006 -0.651 -0.962 1.088 -0.261 RESID 27 (H): -2.461 ----- 1.320 0.258 0.395 -0.182 RESID 28 (S): ----- -0.191 -1.427 0.744 -0.900 ----- RESID 29 (S): -3.477 0.203 -0.076 -2.898 -0.426 -0.442 RESID 30 (E): 1.063 0.089 -0.837 -1.669 2.340 -0.282 RESID 31 (L): -9.220 0.264 -0.162 -0.912 1.435 -0.539 RESID 32 (S): -2.439 -0.390 -0.331 0.203 0.479 -0.444 RESID 33 (F): -2.367 -0.137 0.258 -0.842 -1.140 0.223 RESID 34 (E): 1.595 -0.196 0.551 -0.627 -1.879 -0.046 RESID 35 (I): -1.929 -0.744 -0.598 1.598 0.647 -0.187 RESID 36 (G): -0.761 ----- -0.330 -0.203 ----- -0.301 RESID 37 (A): -0.311 -0.247 -1.396 1.651 0.640 0.001 RESID 38 (I): -4.986 0.289 -0.129 -0.946 1.245 0.139 RESID 39 (F): -3.305 -0.230 -0.297 -0.505 0.885 0.233 RESID 40 (E): -3.290 0.139 -0.072 -1.363 -0.196 0.420 RESID 41 (D): -1.474 0.016 0.918 -0.309 -0.848 0.224 RESID 42 (V): -0.748 -0.144 0.969 0.028 -1.368 0.724 RESID 43 (Q): -0.844 0.131 -0.030 0.040 0.354 0.198 RESID 44 (T): -0.798 -0.223 -0.372 0.748 0.000 0.163 RESID 45 (S): -1.455 -0.005 -1.371 0.660 1.005 -0.341 RESID 46 (R): -0.042 -0.182 -0.157 0.361 -0.114 -0.161 RESID 47 (E): -1.176 0.376 -0.986 -1.380 1.001 0.771 RESID 48 (P): ----- -0.073 0.889 0.150 -0.125 ----- RESID 49 (G): -1.292 ----- 0.462 -0.140 ----- 0.021 RESID 50 (W): -0.101 -0.376 0.002 -0.003 0.867 0.439 RESID 51 (L): 3.020 -0.139 -0.836 -0.668 -0.783 0.475 RESID 52 (E): 0.218 -0.441 -1.162 0.083 0.124 0.413 RESID 53 (G): -3.663 ----- -2.709 0.264 ----- 0.517 RESID 54 (T): -3.162 0.619 0.215 -1.549 0.307 0.575 RESID 55 (L): -1.861 0.138 -0.069 -0.011 2.175 0.655 RESID 56 (N): 3.727 -0.043 0.127 0.014 0.225 0.268 RESID 57 (G): -0.710 ----- -0.177 0.278 ----- -0.117 RESID 58 (K): 1.716 0.037 -1.683 -0.291 -0.302 0.197 RESID 59 (R): -0.515 -0.015 0.842 -0.935 -1.120 -0.009 RESID 60 (G): 2.605 ----- -1.695 0.584 ----- 0.834 RESID 61 (L): -4.154 0.706 1.909 -0.943 1.916 0.277 RESID 62 (I): -3.312 0.065 -0.912 -0.006 3.009 0.047 RESID 63 (P): ----- -0.512 1.827 0.288 -0.633 ----- RESID 64 (Q): -2.750 -0.216 -1.626 -0.279 -0.292 -0.025 RESID 65 (N): -6.490 0.232 -0.972 -1.710 -1.358 0.027 RESID 66 (Y): 3.259 0.008 0.683 -2.134 -1.874 0.182 RESID 67 (V): -1.602 0.599 -1.019 -0.882 0.663 0.013 RESID 68 (K): -0.698 0.113 0.367 -0.696 -0.339 0.795 RESID 69 (L): -1.136 -0.047 -0.862 0.027 -0.109 0.110 DATA CS_STAT_INFO N RMS: 2.809 ppm Count: 56 Average Difference: 1.260 +/- 2.533 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 67 Average Difference: -0.019 +/- 0.338 ppm DATA CS_STAT_INFO C RMS: 0.972 ppm Count: 60 Average Difference: 0.213 +/- 0.956 ppm DATA CS_STAT_INFO CA RMS: 0.997 ppm Count: 62 Average Difference: 0.359 +/- 0.938 ppm DATA CS_STAT_INFO CB RMS: 1.200 ppm Count: 56 Average Difference: -0.302 +/- 1.172 ppm DATA CS_STAT_INFO HN RMS: 0.383 ppm Count: 56 Average Difference: -0.146 +/- 0.357 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (G): N 113.935 113.935 108.909 5.026 RESID 2 (G): CA 43.362 43.362 45.550 -2.188 RESID 2 (G): H 8.251 8.251 8.436 -0.185 RESID 9 (S): HA 4.375 4.375 4.066 0.309 RESID 9 (S): CA 58.422 58.422 59.081 -0.659 RESID 9 (S): CB 63.552 63.552 63.398 0.154 RESID 10 (H): HA 4.622 4.622 4.302 0.320 RESID 10 (H): C 174.853 174.853 173.656 1.197 RESID 10 (H): CA 55.967 55.967 57.096 -1.129 RESID 10 (H): CB 30.242 30.242 29.093 1.149 RESID 11 (M): N 121.242 121.242 118.370 2.872 RESID 11 (M): HA 4.432 4.432 4.250 0.182 RESID 11 (M): C 175.804 175.804 176.480 -0.676 RESID 11 (M): CA 55.487 55.487 55.236 0.251 RESID 11 (M): CB 32.712 32.712 32.913 -0.201 RESID 11 (M): H 8.210 8.210 7.507 0.703 RESID 12 (I): N 122.708 122.708 124.375 -1.667 RESID 12 (I): HA 4.173 4.173 3.894 0.279 RESID 12 (I): C 175.916 175.916 175.608 0.308 RESID 12 (I): CA 60.878 60.878 61.642 -0.764 RESID 12 (I): CB 38.534 38.534 35.877 2.657 RESID 12 (I): H 8.236 8.236 8.380 -0.144 RESID 13 (R): N 125.079 125.079 129.250 -4.171 RESID 13 (R): HA 4.472 4.472 4.567 -0.095 RESID 13 (R): C 175.573 175.573 175.284 0.289 RESID 13 (R): CA 55.645 55.645 55.987 -0.342 RESID 13 (R): CB 31.256 31.256 31.140 0.116 RESID 13 (R): H 8.386 8.386 8.225 0.161 RESID 14 (S): N 117.250 117.250 117.214 0.036 RESID 14 (S): HA 4.441 4.441 4.450 -0.009 RESID 14 (S): C 174.090 174.090 174.401 -0.311 RESID 14 (S): CA 58.062 58.062 58.206 -0.144 RESID 14 (S): CB 63.638 63.638 63.734 -0.096 RESID 14 (S): H 8.386 8.386 8.628 -0.242 RESID 15 (R): N 123.266 123.266 122.198 1.068 RESID 15 (R): HA 4.651 4.651 4.243 0.408 RESID 15 (R): C 174.913 174.913 175.516 -0.603 RESID 15 (R): CA 54.960 54.960 57.427 -2.467 RESID 15 (R): CB 31.574 31.574 31.165 0.409 RESID 15 (R): H 8.721 8.721 8.435 0.286 RESID 16 (K): N 120.105 120.105 123.779 -3.674 RESID 16 (K): HA 5.315 5.315 5.362 -0.047 RESID 16 (K): C 175.755 175.755 175.486 0.269 RESID 16 (K): CA 54.926 54.926 55.005 -0.079 RESID 16 (K): CB 36.741 36.741 35.854 0.887 RESID 16 (K): H 8.406 8.406 8.345 0.061 RESID 17 (A): N 118.564 118.564 121.106 -2.542 RESID 17 (A): HA 5.256 5.256 5.108 0.148 RESID 17 (A): C 173.884 173.884 175.208 -1.324 RESID 17 (A): CA 50.673 50.673 50.909 -0.236 RESID 17 (A): CB 23.580 23.580 23.374 0.206 RESID 17 (A): H 8.310 8.310 8.756 -0.446 RESID 18 (R): N 119.872 119.872 120.861 -0.989 RESID 18 (R): HA 5.755 5.755 5.051 0.704 RESID 18 (R): C 176.196 176.196 175.212 0.984 RESID 18 (R): CA 53.023 53.023 54.840 -1.817 RESID 18 (R): CB 34.603 34.603 34.030 0.573 RESID 18 (R): H 9.008 9.008 8.480 0.528 RESID 19 (A): N 127.577 127.577 130.437 -2.860 RESID 19 (A): HA 4.828 4.828 4.628 0.200 RESID 19 (A): C 178.887 178.887 177.664 1.223 RESID 19 (A): CA 53.215 53.215 52.632 0.583 RESID 19 (A): CB 21.164 21.164 19.112 2.052 RESID 19 (A): H 9.456 9.456 8.647 0.809 RESID 20 (V): N 120.989 120.989 120.200 0.789 RESID 20 (V): HA 4.233 4.233 4.174 0.059 RESID 20 (V): C 173.478 173.478 175.183 -1.705 RESID 20 (V): CA 61.659 61.659 62.777 -1.118 RESID 20 (V): CB 32.406 32.406 32.355 0.051 RESID 20 (V): H 9.261 9.261 8.417 0.844 RESID 21 (Y): N 120.793 120.793 119.236 1.557 RESID 21 (Y): HA 4.917 4.917 4.880 0.037 RESID 21 (Y): C 171.768 171.768 173.712 -1.944 RESID 21 (Y): CA 54.783 54.783 54.814 -0.031 RESID 21 (Y): CB 41.028 41.028 39.147 1.881 RESID 21 (Y): H 7.740 7.740 8.023 -0.283 RESID 22 (P): HA 4.569 4.569 4.554 0.015 RESID 22 (P): C 175.447 175.447 175.647 -0.200 RESID 22 (P): CA 61.784 61.784 62.199 -0.415 RESID 22 (P): CB 32.301 32.301 33.212 -0.911 RESID 23 (C): N 117.584 117.584 120.297 -2.713 RESID 23 (C): HA 4.369 4.369 4.633 -0.264 RESID 23 (C): C 173.409 173.409 173.383 0.026 RESID 23 (C): CA 58.325 58.325 58.489 -0.164 RESID 23 (C): CB 30.008 30.008 28.804 1.204 RESID 23 (C): H 8.265 8.265 8.610 -0.345 RESID 24 (E): N 131.184 131.184 127.672 3.512 RESID 24 (E): HA 4.539 4.539 4.323 0.216 RESID 24 (E): C 174.814 174.814 175.565 -0.751 RESID 24 (E): CA 54.416 54.416 55.792 -1.376 RESID 24 (E): CB 30.172 30.172 29.351 0.821 RESID 24 (E): H 8.594 8.594 8.552 0.042 RESID 25 (A): N 128.937 128.937 129.538 -0.601 RESID 25 (A): HA 4.180 4.180 4.238 -0.058 RESID 25 (A): C 178.154 178.154 178.218 -0.064 RESID 25 (A): CA 52.809 52.809 52.802 0.007 RESID 25 (A): CB 20.779 20.779 19.290 1.490 RESID 25 (A): H 8.555 8.555 8.281 0.274 RESID 26 (E): N 119.582 119.582 123.076 -3.494 RESID 26 (E): HA 4.268 4.268 4.138 0.130 RESID 26 (E): C 175.916 175.916 176.713 -0.797 RESID 26 (E): CA 56.345 56.345 57.707 -1.362 RESID 26 (E): CB 31.091 31.091 29.967 1.124 RESID 26 (E): H 8.613 8.613 8.995 -0.382 RESID 27 (H): N 115.533 115.533 117.952 -2.419 RESID 27 (H): C 175.986 175.986 174.927 1.059 RESID 27 (H): CA 54.711 54.711 55.008 -0.298 RESID 27 (H): CB 32.077 32.077 31.671 0.406 RESID 27 (H): H 7.418 7.418 8.050 -0.632 RESID 28 (S): HA 4.255 4.255 4.438 -0.183 RESID 28 (S): C 174.619 174.619 175.724 -1.105 RESID 28 (S): CA 60.985 60.985 60.178 0.807 RESID 28 (S): CB 62.890 62.890 64.159 -1.270 RESID 29 (S): N 114.287 114.287 117.836 -3.549 RESID 29 (S): HA 4.405 4.405 4.244 0.161 RESID 29 (S): C 174.305 174.305 174.668 -0.363 RESID 29 (S): CA 58.564 58.564 60.981 -2.417 RESID 29 (S): CB 62.953 62.953 63.501 -0.548 RESID 29 (S): H 8.207 8.207 8.591 -0.384 RESID 30 (E): N 122.312 122.312 120.526 1.786 RESID 30 (E): HA 4.690 4.690 4.562 0.128 RESID 30 (E): C 175.373 175.373 176.198 -0.825 RESID 30 (E): CA 54.894 54.894 56.794 -1.901 RESID 30 (E): CB 31.495 31.495 30.141 1.354 RESID 30 (E): H 7.798 7.798 7.876 -0.078 RESID 31 (L): N 118.829 118.829 125.688 -6.859 RESID 31 (L): HA 4.686 4.686 4.663 0.023 RESID 31 (L): C 177.013 177.013 177.093 -0.080 RESID 31 (L): CA 54.627 54.627 54.692 -0.065 RESID 31 (L): CB 43.640 43.640 43.138 0.502 RESID 31 (L): H 8.084 8.084 8.648 -0.564 RESID 32 (S): N 115.422 115.422 118.049 -2.627 RESID 32 (S): HA 4.863 4.863 5.470 -0.607 RESID 32 (S): C 173.966 173.966 174.512 -0.546 RESID 32 (S): CA 57.745 57.745 57.809 -0.064 RESID 32 (S): CB 64.735 64.735 64.285 0.450 RESID 32 (S): H 8.054 8.054 8.625 -0.571 RESID 33 (F): N 116.920 116.920 120.875 -3.955 RESID 33 (F): HA 4.889 4.889 4.947 -0.058 RESID 33 (F): C 173.660 173.660 173.009 0.651 RESID 33 (F): CA 56.261 56.261 57.092 -0.831 RESID 33 (F): CB 39.272 39.272 40.449 -1.177 RESID 33 (F): H 8.697 8.697 8.658 0.039 RESID 34 (E): N 119.852 119.852 118.619 1.233 RESID 34 (E): HA 4.622 4.622 4.855 -0.233 RESID 34 (E): C 176.044 176.044 175.652 0.392 RESID 34 (E): CA 53.759 53.759 54.138 -0.379 RESID 34 (E): CB 31.878 31.878 33.681 -1.803 RESID 34 (E): H 8.616 8.616 8.709 -0.093 RESID 35 (I): N 118.386 118.386 121.231 -2.845 RESID 35 (I): HA 3.173 3.173 3.783 -0.610 RESID 35 (I): C 177.205 177.205 177.199 0.006 RESID 35 (I): CA 64.926 64.926 63.322 1.604 RESID 35 (I): CB 38.013 38.013 36.469 1.544 RESID 35 (I): H 8.428 8.428 8.698 -0.270 RESID 36 (G): N 114.528 114.528 115.654 -1.126 RESID 36 (G): C 173.669 173.669 173.863 -0.194 RESID 36 (G): CA 44.601 44.601 44.756 -0.155 RESID 36 (G): H 8.568 8.568 8.525 0.043 RESID 37 (A): N 123.910 123.910 125.433 -1.523 RESID 37 (A): HA 3.975 3.975 4.139 -0.164 RESID 37 (A): C 175.106 175.106 176.793 -1.687 RESID 37 (A): CA 53.061 53.061 52.266 0.795 RESID 37 (A): CB 19.337 19.337 18.648 0.689 RESID 37 (A): H 7.564 7.564 7.876 -0.312 RESID 38 (I): N 120.298 120.298 125.518 -5.220 RESID 38 (I): HA 4.867 4.867 4.396 0.471 RESID 38 (I): C 174.910 174.910 175.113 -0.203 RESID 38 (I): CA 58.050 58.050 59.371 -1.321 RESID 38 (I): CB 38.080 38.080 36.451 1.629 RESID 38 (I): H 7.843 7.843 7.900 -0.057 RESID 39 (F): N 124.481 124.481 127.890 -3.409 RESID 39 (F): HA 4.889 4.889 5.241 -0.352 RESID 39 (F): C 175.106 175.106 175.656 -0.550 RESID 39 (F): CA 55.542 55.542 56.312 -0.770 RESID 39 (F): CB 42.173 42.173 41.440 0.733 RESID 39 (F): H 8.884 8.884 8.488 0.396 RESID 40 (E): N 117.747 117.747 119.902 -2.155 RESID 40 (E): HA 4.788 4.788 4.939 -0.151 RESID 40 (E): C 175.797 175.797 175.940 -0.143 RESID 40 (E): CA 53.945 53.945 55.193 -1.248 RESID 40 (E): CB 32.928 32.928 33.882 -0.954 RESID 40 (E): H 9.047 9.047 8.298 0.749 RESID 41 (D): N 120.461 120.461 121.511 -1.050 RESID 41 (D): HA 4.331 4.331 4.235 0.096 RESID 41 (D): C 175.720 175.720 174.854 0.866 RESID 41 (D): CA 54.842 54.842 55.001 -0.159 RESID 41 (D): CB 39.241 39.241 40.248 -1.007 RESID 41 (D): H 8.875 8.875 8.529 0.346 RESID 42 (V): N 120.471 120.471 119.480 0.991 RESID 42 (V): HA 4.788 4.788 4.149 0.639 RESID 42 (V): C 176.652 176.652 175.702 0.950 RESID 42 (V): CA 62.583 62.583 64.047 -1.464 RESID 42 (V): CB 31.408 31.408 31.666 -0.258 RESID 42 (V): H 8.932 8.932 7.899 1.033 RESID 43 (Q): N 124.450 124.450 126.791 -2.341 RESID 43 (Q): HA 4.859 4.859 4.772 0.087 RESID 43 (Q): C 174.928 174.928 175.538 -0.610 RESID 43 (Q): CA 53.436 53.436 53.138 0.298 RESID 43 (Q): CB 33.482 33.482 31.996 1.486 RESID 43 (Q): H 9.057 9.057 8.722 0.335 RESID 44 (T): N 116.345 116.345 116.187 0.158 RESID 44 (T): HA 4.149 4.149 4.520 -0.371 RESID 44 (T): C 174.138 174.138 174.148 -0.010 RESID 44 (T): CA 64.288 64.288 61.533 2.755 RESID 44 (T): CB 69.164 69.164 69.906 -0.742 RESID 44 (T): H 8.640 8.640 8.359 0.281 RESID 45 (S): N 119.635 119.635 121.465 -1.830 RESID 45 (S): HA 4.670 4.670 4.654 0.016 RESID 45 (S): C 174.304 174.304 176.165 -1.861 RESID 45 (S): CA 57.064 57.064 57.092 -0.028 RESID 45 (S): CB 65.275 65.275 64.394 0.881 RESID 45 (S): H 7.971 7.971 8.570 -0.599 RESID 46 (R): N 120.482 120.482 120.944 -0.462 RESID 46 (R): HA 4.170 4.170 4.271 -0.101 RESID 46 (R): C 176.486 176.486 176.506 -0.020 RESID 46 (R): CA 57.675 57.675 57.493 0.181 RESID 46 (R): CB 30.019 30.019 30.072 -0.053 RESID 46 (R): H 8.491 8.491 8.681 -0.190 RESID 47 (E): N 121.489 121.489 121.422 0.067 RESID 47 (E): HA 4.820 4.820 4.633 0.187 RESID 47 (E): C 173.926 173.926 174.791 -0.865 RESID 47 (E): CA 52.716 52.716 53.391 -0.675 RESID 47 (E): CB 30.039 30.039 29.581 0.458 RESID 47 (E): H 8.530 8.530 7.722 0.808 RESID 48 (P): HA 4.363 4.363 4.425 -0.062 RESID 48 (P): C 177.954 177.954 177.092 0.862 RESID 48 (P): CA 63.672 63.672 63.617 0.055 RESID 48 (P): CB 31.798 31.798 31.852 -0.054 RESID 49 (G): N 110.220 110.220 110.885 -0.665 RESID 49 (G): C 174.196 174.196 173.555 0.641 RESID 49 (G): CA 44.965 44.965 44.939 0.026 RESID 49 (G): H 8.660 8.660 8.653 0.007 RESID 50 (W): N 120.527 120.527 121.128 -0.601 RESID 50 (W): HA 5.098 5.098 5.509 -0.411 RESID 50 (W): C 175.686 175.686 175.671 0.015 RESID 50 (W): CA 56.460 56.460 56.063 0.397 RESID 50 (W): CB 31.745 31.745 30.744 1.002 RESID 50 (W): H 8.025 8.025 7.435 0.590 RESID 51 (L): N 123.575 123.575 122.814 0.761 RESID 51 (L): HA 4.966 4.966 4.944 0.022 RESID 51 (L): C 175.162 175.162 175.772 -0.610 RESID 51 (L): CA 52.643 52.643 53.371 -0.728 RESID 51 (L): CB 44.214 44.214 45.235 -1.021 RESID 51 (L): H 9.635 9.635 9.038 0.597 RESID 52 (E): N 119.825 119.825 119.661 0.164 RESID 52 (E): HA 5.180 5.180 5.522 -0.342 RESID 52 (E): C 175.082 175.082 175.992 -0.910 RESID 52 (E): CA 54.693 54.693 54.862 -0.169 RESID 52 (E): CB 32.735 32.735 33.058 -0.323 RESID 52 (E): H 9.144 9.144 8.415 0.729 RESID 53 (G): N 106.528 106.528 111.459 -4.931 RESID 53 (G): C 170.278 170.278 172.967 -2.689 RESID 53 (G): CA 45.500 45.500 44.615 0.885 RESID 53 (G): H 8.500 8.500 8.022 0.478 RESID 54 (T): N 115.540 115.540 118.635 -3.095 RESID 54 (T): HA 5.334 5.334 4.566 0.768 RESID 54 (T): C 173.549 173.549 173.168 0.381 RESID 54 (T): CA 61.186 61.186 63.225 -2.039 RESID 54 (T): CB 69.935 69.935 69.923 0.012 RESID 54 (T): H 9.085 9.085 8.605 0.480 RESID 55 (L): N 128.613 128.613 127.605 1.008 RESID 55 (L): HA 4.842 4.842 4.607 0.235 RESID 55 (L): C 176.045 176.045 175.521 0.524 RESID 55 (L): CA 53.387 53.387 54.593 -1.206 RESID 55 (L): CB 45.579 45.579 45.076 0.503 RESID 55 (L): H 9.368 9.368 8.733 0.635 RESID 56 (N): N 128.674 128.674 125.269 3.405 RESID 56 (N): HA 4.403 4.403 4.371 0.032 RESID 56 (N): C 175.457 175.457 175.590 -0.133 RESID 56 (N): CA 54.126 54.126 54.213 -0.087 RESID 56 (N): CB 37.291 37.291 37.196 0.095 RESID 56 (N): H 9.670 9.670 9.355 0.315 RESID 57 (G): N 102.683 102.683 104.120 -1.437 RESID 57 (G): C 173.175 173.175 173.362 -0.187 RESID 57 (G): CA 45.263 45.263 45.174 0.089 RESID 57 (G): H 8.441 8.441 8.466 -0.025 RESID 58 (K): N 122.749 122.749 120.791 1.958 RESID 58 (K): HA 4.621 4.621 4.576 0.045 RESID 58 (K): C 173.237 173.237 174.908 -1.671 RESID 58 (K): CA 54.962 54.962 55.090 -0.128 RESID 58 (K): CB 34.303 34.303 34.886 -0.583 RESID 58 (K): H 7.847 7.847 7.644 0.203 RESID 59 (R): N 127.435 127.435 128.232 -0.797 RESID 59 (R): HA 5.417 5.417 5.468 -0.051 RESID 59 (R): C 176.486 176.486 175.534 0.952 RESID 59 (R): CA 54.079 54.079 55.197 -1.118 RESID 59 (R): CB 31.815 31.815 32.627 -0.812 RESID 59 (R): H 8.741 8.741 8.728 0.013 RESID 60 (G): N 112.447 112.447 110.435 2.012 RESID 60 (G): C 170.709 170.709 172.387 -1.678 RESID 60 (G): CA 45.648 45.648 44.904 0.744 RESID 60 (G): H 8.745 8.745 7.957 0.788 RESID 61 (L): N 117.631 117.631 121.361 -3.730 RESID 61 (L): HA 5.330 5.330 4.721 0.609 RESID 61 (L): C 178.461 178.461 176.676 1.785 RESID 61 (L): CA 54.784 54.784 55.608 -0.824 RESID 61 (L): CB 44.075 44.075 42.303 1.772 RESID 61 (L): H 8.527 8.527 8.137 0.390 RESID 62 (I): N 121.463 121.463 124.079 -2.616 RESID 62 (I): HA 4.899 4.899 4.806 0.093 RESID 62 (I): C 172.776 172.776 173.770 -0.994 RESID 62 (I): CA 58.089 58.089 58.038 0.051 RESID 62 (I): CB 43.821 43.821 40.653 3.168 RESID 62 (I): H 9.387 9.387 9.329 0.058 RESID 63 (P): HA 3.610 3.610 3.735 -0.125 RESID 63 (P): C 179.007 179.007 177.438 1.569 RESID 63 (P): CA 62.475 62.475 62.357 0.118 RESID 63 (P): CB 30.637 30.637 30.548 0.089 RESID 64 (Q): N 124.254 124.254 126.961 -2.707 RESID 64 (Q): HA 3.624 3.624 3.764 -0.140 RESID 64 (Q): C 176.210 176.210 177.809 -1.599 RESID 64 (Q): CA 58.984 58.984 59.319 -0.335 RESID 64 (Q): CB 28.212 28.212 28.431 -0.219 RESID 64 (Q): H 8.045 8.045 8.263 -0.218 RESID 65 (N): N 111.289 111.289 117.218 -5.929 RESID 65 (N): HA 4.722 4.722 4.632 0.090 RESID 65 (N): C 175.720 175.720 176.898 -1.178 RESID 65 (N): CA 53.734 53.734 55.475 -1.742 RESID 65 (N): CB 36.735 36.735 38.286 -1.551 RESID 65 (N): H 8.543 8.543 8.531 0.012 RESID 66 (Y): N 118.333 118.333 115.594 2.739 RESID 66 (Y): HA 4.906 4.906 4.902 0.004 RESID 66 (Y): C 175.641 175.641 175.230 0.411 RESID 66 (Y): CA 57.121 57.121 56.715 0.406 RESID 66 (Y): CB 37.682 37.682 38.632 -0.950 RESID 66 (Y): H 7.919 7.919 7.831 0.088 RESID 67 (V): N 108.796 108.796 111.914 -3.118 RESID 67 (V): HA 5.441 5.441 4.806 0.635 RESID 67 (V): C 173.714 173.714 174.819 -1.105 RESID 67 (V): CA 57.990 57.990 58.921 -0.931 RESID 67 (V): CB 35.467 35.467 35.356 0.111 RESID 67 (V): H 7.341 7.341 7.309 0.032 RESID 68 (K): N 120.974 120.974 123.578 -2.604 RESID 68 (K): HA 4.692 4.692 4.596 0.096 RESID 68 (K): C 175.962 175.962 175.756 0.206 RESID 68 (K): CA 54.108 54.108 54.342 -0.234 RESID 68 (K): CB 35.051 35.051 34.415 0.636 RESID 68 (K): H 8.907 8.907 8.333 0.574 RESID 69 (L): N 126.343 126.343 128.892 -2.549 RESID 69 (L): HA 4.392 4.392 4.399 -0.007 RESID 69 (L): C 176.293 176.293 177.114 -0.821 RESID 69 (L): CA 55.627 55.627 55.269 0.358 RESID 69 (L): CB 41.278 41.278 41.145 0.133 RESID 69 (L): H 8.791 8.791 8.746 0.045 N HA C CA CB H RESID 9 (S): ----- 0.309 ----- -0.659 0.154 ----- RESID 10 (H): ----- 0.320 1.197 -1.129 1.149 ----- RESID 11 (M): 2.872 0.182 -0.676 0.251 -0.201 0.703 RESID 12 (I): -1.667 0.279 0.308 -0.764 2.657 -0.144 RESID 13 (R): -4.171 -0.095 0.289 -0.342 0.116 0.161 RESID 14 (S): 0.036 -0.009 -0.311 -0.144 -0.096 -0.242 RESID 15 (R): 1.068 0.408 -0.603 -2.467 0.409 0.286 RESID 16 (K): -3.674 -0.047 0.269 -0.079 0.887 0.061 RESID 17 (A): -2.542 0.148 -1.324 -0.236 0.206 -0.446 RESID 18 (R): -0.989 0.704 0.984 -1.817 0.573 0.528 RESID 19 (A): -2.860 0.200 1.223 0.583 2.052 0.809 RESID 20 (V): 0.789 0.059 -1.705 -1.118 0.051 0.844 RESID 21 (Y): 1.557 0.037 -1.944 -0.031 1.881 -0.283 RESID 22 (P): ----- 0.015 -0.200 -0.415 -0.911 ----- RESID 23 (C): -2.713 -0.264 0.026 -0.164 1.204 -0.345 RESID 24 (E): 3.512 0.216 -0.751 -1.376 0.821 0.042 RESID 25 (A): -0.601 -0.058 -0.064 0.007 1.490 0.274 RESID 26 (E): -3.494 0.130 -0.797 -1.362 1.124 -0.382 RESID 27 (H): -2.419 ----- 1.059 -0.298 0.406 -0.632 RESID 28 (S): ----- -0.183 -1.105 0.807 -1.270 ----- RESID 29 (S): -3.549 0.161 -0.363 -2.417 -0.548 -0.384 RESID 30 (E): 1.786 0.128 -0.825 -1.901 1.354 -0.078 RESID 31 (L): -6.859 0.023 -0.080 -0.065 0.502 -0.564 RESID 32 (S): -2.627 -0.607 -0.546 -0.064 0.450 -0.571 RESID 33 (F): -3.955 -0.058 0.651 -0.831 -1.177 0.039 RESID 34 (E): 1.233 -0.233 0.392 -0.379 -1.803 -0.093 RESID 35 (I): -2.845 -0.610 0.006 1.604 1.544 -0.270 RESID 36 (G): -1.126 ----- -0.194 -0.155 ----- 0.043 RESID 37 (A): -1.523 -0.164 -1.687 0.795 0.689 -0.312 RESID 38 (I): -5.220 0.471 -0.203 -1.321 1.629 -0.057 RESID 39 (F): -3.409 -0.352 -0.550 -0.770 0.733 0.396 RESID 40 (E): -2.155 -0.151 -0.143 -1.248 -0.954 0.749 RESID 41 (D): -1.050 0.096 0.866 -0.159 -1.007 0.346 RESID 42 (V): 0.991 0.639 0.950 -1.464 -0.258 1.033 RESID 43 (Q): -2.341 0.087 -0.610 0.298 1.486 0.335 RESID 44 (T): 0.158 -0.371 -0.010 2.755 -0.742 0.281 RESID 45 (S): -1.830 0.016 -1.861 -0.028 0.881 -0.599 RESID 46 (R): -0.462 -0.101 -0.020 0.181 -0.053 -0.190 RESID 47 (E): 0.067 0.187 -0.865 -0.675 0.458 0.808 RESID 48 (P): ----- -0.062 0.862 0.055 -0.054 ----- RESID 49 (G): -0.665 ----- 0.641 0.026 ----- 0.007 RESID 50 (W): -0.601 -0.411 0.015 0.397 1.002 0.590 RESID 51 (L): 0.761 0.022 -0.610 -0.728 -1.021 0.597 RESID 52 (E): 0.164 -0.342 -0.910 -0.169 -0.323 0.729 RESID 53 (G): -4.931 ----- -2.689 0.885 ----- 0.478 RESID 54 (T): -3.095 0.768 0.381 -2.039 0.012 0.480 RESID 55 (L): 1.008 0.235 0.524 -1.206 0.503 0.635 RESID 56 (N): 3.405 0.032 -0.133 -0.087 0.095 0.315 RESID 57 (G): -1.437 ----- -0.187 0.089 ----- -0.025 RESID 58 (K): 1.958 0.045 -1.671 -0.128 -0.583 0.203 RESID 59 (R): -0.797 -0.051 0.952 -1.118 -0.812 0.013 RESID 60 (G): 2.012 ----- -1.678 0.744 ----- 0.788 RESID 61 (L): -3.730 0.609 1.785 -0.824 1.772 0.390 RESID 62 (I): -2.616 0.093 -0.994 0.051 3.168 0.058 RESID 63 (P): ----- -0.125 1.569 0.118 0.089 ----- RESID 64 (Q): -2.707 -0.140 -1.599 -0.335 -0.219 -0.218 RESID 65 (N): -5.929 0.090 -1.178 -1.742 -1.551 0.012 RESID 66 (Y): 2.739 0.004 0.411 0.406 -0.950 0.088 RESID 67 (V): -3.118 0.635 -1.105 -0.931 0.111 0.032 RESID 68 (K): -2.604 0.096 0.206 -0.234 0.636 0.574 RESID 69 (L): -2.549 -0.007 -0.821 0.358 0.133 0.045 DATA CS_STAT_INFO N RMS: 2.773 ppm Count: 56 Average Difference: 1.209 +/- 2.518 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 67 Average Difference: -0.022 +/- 0.359 ppm DATA CS_STAT_INFO C RMS: 0.979 ppm Count: 60 Average Difference: 0.257 +/- 0.953 ppm DATA CS_STAT_INFO CA RMS: 1.022 ppm Count: 62 Average Difference: 0.406 +/- 0.945 ppm DATA CS_STAT_INFO CB RMS: 1.079 ppm Count: 56 Average Difference: -0.320 +/- 1.040 ppm DATA CS_STAT_INFO HN RMS: 0.442 ppm Count: 56 Average Difference: -0.138 +/- 0.423 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (G): N 113.935 113.935 111.342 2.593 RESID 2 (G): CA 43.362 43.362 45.547 -2.185 RESID 2 (G): H 8.251 8.251 8.514 -0.263 RESID 9 (S): HA 4.375 4.375 4.788 -0.413 RESID 9 (S): CA 58.422 58.422 57.337 1.085 RESID 9 (S): CB 63.552 63.552 62.058 1.494 RESID 10 (H): HA 4.622 4.622 4.694 -0.072 RESID 10 (H): C 174.853 174.853 173.607 1.246 RESID 10 (H): CA 55.967 55.967 56.072 -0.105 RESID 10 (H): CB 30.242 30.242 28.564 1.678 RESID 11 (M): N 121.242 121.242 121.033 0.209 RESID 11 (M): HA 4.432 4.432 4.698 -0.266 RESID 11 (M): C 175.804 175.804 175.145 0.659 RESID 11 (M): CA 55.487 55.487 54.567 0.920 RESID 11 (M): CB 32.712 32.712 36.809 -4.097 RESID 11 (M): H 8.210 8.210 7.941 0.269 RESID 12 (I): N 122.708 122.708 124.612 -1.904 RESID 12 (I): HA 4.173 4.173 4.270 -0.097 RESID 12 (I): C 175.916 175.916 175.838 0.078 RESID 12 (I): CA 60.878 60.878 60.458 0.420 RESID 12 (I): CB 38.534 38.534 35.695 2.839 RESID 12 (I): H 8.236 8.236 8.716 -0.480 RESID 13 (R): N 125.079 125.079 126.741 -1.662 RESID 13 (R): HA 4.472 4.472 3.869 0.603 RESID 13 (R): C 175.573 175.573 175.640 -0.067 RESID 13 (R): CA 55.645 55.645 58.841 -3.196 RESID 13 (R): CB 31.256 31.256 29.341 1.915 RESID 13 (R): H 8.386 8.386 8.511 -0.125 RESID 14 (S): N 117.250 117.250 113.160 4.090 RESID 14 (S): HA 4.441 4.441 4.448 -0.007 RESID 14 (S): C 174.090 174.090 173.128 0.962 RESID 14 (S): CA 58.062 58.062 58.532 -0.470 RESID 14 (S): CB 63.638 63.638 63.920 -0.282 RESID 14 (S): H 8.386 8.386 8.287 0.099 RESID 15 (R): N 123.266 123.266 123.234 0.032 RESID 15 (R): HA 4.651 4.651 4.317 0.334 RESID 15 (R): C 174.913 174.913 175.553 -0.640 RESID 15 (R): CA 54.960 54.960 55.306 -0.346 RESID 15 (R): CB 31.574 31.574 29.713 1.861 RESID 15 (R): H 8.721 8.721 7.931 0.790 RESID 16 (K): N 120.105 120.105 123.685 -3.580 RESID 16 (K): HA 5.315 5.315 5.632 -0.317 RESID 16 (K): C 175.755 175.755 175.654 0.101 RESID 16 (K): CA 54.926 54.926 54.425 0.501 RESID 16 (K): CB 36.741 36.741 36.781 -0.040 RESID 16 (K): H 8.406 8.406 8.240 0.166 RESID 17 (A): N 118.564 118.564 121.283 -2.719 RESID 17 (A): HA 5.256 5.256 5.079 0.177 RESID 17 (A): C 173.884 173.884 174.961 -1.077 RESID 17 (A): CA 50.673 50.673 51.083 -0.410 RESID 17 (A): CB 23.580 23.580 23.403 0.177 RESID 17 (A): H 8.310 8.310 8.401 -0.091 RESID 18 (R): N 119.872 119.872 120.523 -0.651 RESID 18 (R): HA 5.755 5.755 5.024 0.731 RESID 18 (R): C 176.196 176.196 175.009 1.187 RESID 18 (R): CA 53.023 53.023 54.677 -1.654 RESID 18 (R): CB 34.603 34.603 34.212 0.392 RESID 18 (R): H 9.008 9.008 8.718 0.290 RESID 19 (A): N 127.577 127.577 130.163 -2.586 RESID 19 (A): HA 4.828 4.828 4.617 0.211 RESID 19 (A): C 178.887 178.887 177.586 1.301 RESID 19 (A): CA 53.215 53.215 52.611 0.604 RESID 19 (A): CB 21.164 21.164 19.206 1.958 RESID 19 (A): H 9.456 9.456 8.727 0.729 RESID 20 (V): N 120.989 120.989 122.258 -1.269 RESID 20 (V): HA 4.233 4.233 4.157 0.076 RESID 20 (V): C 173.478 173.478 175.105 -1.627 RESID 20 (V): CA 61.659 61.659 63.128 -1.469 RESID 20 (V): CB 32.406 32.406 32.162 0.244 RESID 20 (V): H 9.261 9.261 8.507 0.754 RESID 21 (Y): N 120.793 120.793 118.575 2.218 RESID 21 (Y): HA 4.917 4.917 4.965 -0.048 RESID 21 (Y): C 171.768 171.768 173.758 -1.990 RESID 21 (Y): CA 54.783 54.783 55.130 -0.347 RESID 21 (Y): CB 41.028 41.028 39.875 1.153 RESID 21 (Y): H 7.740 7.740 8.158 -0.418 RESID 22 (P): HA 4.569 4.569 4.711 -0.142 RESID 22 (P): C 175.447 175.447 174.878 0.569 RESID 22 (P): CA 61.784 61.784 61.896 -0.112 RESID 22 (P): CB 32.301 32.301 32.793 -0.492 RESID 23 (C): N 117.584 117.584 120.123 -2.539 RESID 23 (C): HA 4.369 4.369 4.033 0.336 RESID 23 (C): C 173.409 173.409 173.465 -0.056 RESID 23 (C): CA 58.325 58.325 56.273 2.052 RESID 23 (C): CB 30.008 30.008 29.438 0.570 RESID 23 (C): H 8.265 8.265 7.669 0.596 RESID 24 (E): N 131.184 131.184 126.425 4.759 RESID 24 (E): HA 4.539 4.539 4.363 0.176 RESID 24 (E): C 174.814 174.814 175.099 -0.285 RESID 24 (E): CA 54.416 54.416 54.628 -0.212 RESID 24 (E): CB 30.172 30.172 30.475 -0.303 RESID 24 (E): H 8.594 8.594 8.566 0.028 RESID 25 (A): N 128.937 128.937 128.131 0.806 RESID 25 (A): HA 4.180 4.180 4.447 -0.267 RESID 25 (A): C 178.154 178.154 178.251 -0.097 RESID 25 (A): CA 52.809 52.809 52.398 0.411 RESID 25 (A): CB 20.779 20.779 19.376 1.403 RESID 25 (A): H 8.555 8.555 8.640 -0.085 RESID 26 (E): N 119.582 119.582 123.574 -3.992 RESID 26 (E): HA 4.268 4.268 4.216 0.052 RESID 26 (E): C 175.916 175.916 176.344 -0.428 RESID 26 (E): CA 56.345 56.345 57.085 -0.740 RESID 26 (E): CB 31.091 31.091 30.458 0.633 RESID 26 (E): H 8.613 8.613 8.889 -0.276 RESID 27 (H): N 115.533 115.533 119.174 -3.641 RESID 27 (H): C 175.986 175.986 175.339 0.647 RESID 27 (H): CA 54.711 54.711 55.313 -0.602 RESID 27 (H): CB 32.077 32.077 33.122 -1.045 RESID 27 (H): H 7.418 7.418 8.092 -0.674 RESID 28 (S): HA 4.255 4.255 4.322 -0.067 RESID 28 (S): C 174.619 174.619 175.413 -0.794 RESID 28 (S): CA 60.985 60.985 60.693 0.292 RESID 28 (S): CB 62.890 62.890 63.515 -0.625 RESID 29 (S): N 114.287 114.287 115.959 -1.672 RESID 29 (S): HA 4.405 4.405 4.344 0.061 RESID 29 (S): C 174.305 174.305 175.210 -0.905 RESID 29 (S): CA 58.564 58.564 60.823 -2.259 RESID 29 (S): CB 62.953 62.953 63.655 -0.702 RESID 29 (S): H 8.207 8.207 8.451 -0.244 RESID 30 (E): N 122.312 122.312 122.453 -0.141 RESID 30 (E): HA 4.690 4.690 4.569 0.121 RESID 30 (E): C 175.373 175.373 176.234 -0.861 RESID 30 (E): CA 54.894 54.894 56.441 -1.547 RESID 30 (E): CB 31.495 31.495 30.800 0.695 RESID 30 (E): H 7.798 7.798 8.134 -0.336 RESID 31 (L): N 118.829 118.829 122.495 -3.666 RESID 31 (L): HA 4.686 4.686 4.881 -0.195 RESID 31 (L): C 177.013 177.013 176.056 0.957 RESID 31 (L): CA 54.627 54.627 53.874 0.753 RESID 31 (L): CB 43.640 43.640 44.074 -0.434 RESID 31 (L): H 8.084 8.084 8.860 -0.776 RESID 32 (S): N 115.422 115.422 119.605 -4.183 RESID 32 (S): HA 4.863 4.863 4.629 0.234 RESID 32 (S): C 173.966 173.966 174.170 -0.204 RESID 32 (S): CA 57.745 57.745 57.990 -0.245 RESID 32 (S): CB 64.735 64.735 64.304 0.431 RESID 32 (S): H 8.054 8.054 8.726 -0.672 RESID 33 (F): N 116.920 116.920 118.699 -1.779 RESID 33 (F): HA 4.889 4.889 4.864 0.025 RESID 33 (F): C 173.660 173.660 173.218 0.442 RESID 33 (F): CA 56.261 56.261 56.861 -0.600 RESID 33 (F): CB 39.272 39.272 40.414 -1.142 RESID 33 (F): H 8.697 8.697 8.161 0.536 RESID 34 (E): N 119.852 119.852 118.387 1.465 RESID 34 (E): HA 4.622 4.622 4.787 -0.165 RESID 34 (E): C 176.044 176.044 175.288 0.756 RESID 34 (E): CA 53.759 53.759 54.285 -0.526 RESID 34 (E): CB 31.878 31.878 32.807 -0.929 RESID 34 (E): H 8.616 8.616 8.790 -0.174 RESID 35 (I): N 118.386 118.386 121.193 -2.807 RESID 35 (I): HA 3.173 3.173 3.892 -0.719 RESID 35 (I): C 177.205 177.205 177.077 0.128 RESID 35 (I): CA 64.926 64.926 63.149 1.777 RESID 35 (I): CB 38.013 38.013 36.591 1.422 RESID 35 (I): H 8.428 8.428 8.649 -0.221 RESID 36 (G): N 114.528 114.528 115.714 -1.186 RESID 36 (G): C 173.669 173.669 173.820 -0.151 RESID 36 (G): CA 44.601 44.601 44.631 -0.030 RESID 36 (G): H 8.568 8.568 8.635 -0.067 RESID 37 (A): N 123.910 123.910 125.168 -1.258 RESID 37 (A): HA 3.975 3.975 4.148 -0.173 RESID 37 (A): C 175.106 175.106 176.461 -1.355 RESID 37 (A): CA 53.061 53.061 52.207 0.854 RESID 37 (A): CB 19.337 19.337 18.816 0.521 RESID 37 (A): H 7.564 7.564 7.644 -0.080 RESID 38 (I): N 120.298 120.298 123.716 -3.418 RESID 38 (I): HA 4.867 4.867 4.723 0.144 RESID 38 (I): C 174.910 174.910 175.157 -0.247 RESID 38 (I): CA 58.050 58.050 58.864 -0.814 RESID 38 (I): CB 38.080 38.080 38.039 0.041 RESID 38 (I): H 7.843 7.843 7.959 -0.116 RESID 39 (F): N 124.481 124.481 124.749 -0.268 RESID 39 (F): HA 4.889 4.889 5.097 -0.208 RESID 39 (F): C 175.106 175.106 175.135 -0.029 RESID 39 (F): CA 55.542 55.542 56.134 -0.592 RESID 39 (F): CB 42.173 42.173 42.219 -0.046 RESID 39 (F): H 8.884 8.884 8.401 0.483 RESID 40 (E): N 117.747 117.747 120.699 -2.952 RESID 40 (E): HA 4.788 4.788 4.956 -0.168 RESID 40 (E): C 175.797 175.797 177.026 -1.229 RESID 40 (E): CA 53.945 53.945 54.371 -0.426 RESID 40 (E): CB 32.928 32.928 31.946 0.982 RESID 40 (E): H 9.047 9.047 8.601 0.446 RESID 41 (D): N 120.461 120.461 118.637 1.824 RESID 41 (D): HA 4.331 4.331 4.251 0.080 RESID 41 (D): C 175.720 175.720 175.270 0.450 RESID 41 (D): CA 54.842 54.842 55.706 -0.864 RESID 41 (D): CB 39.241 39.241 39.351 -0.110 RESID 41 (D): H 8.875 8.875 8.516 0.359 RESID 42 (V): N 120.471 120.471 119.317 1.154 RESID 42 (V): HA 4.788 4.788 4.036 0.752 RESID 42 (V): C 176.652 176.652 175.657 0.995 RESID 42 (V): CA 62.583 62.583 63.574 -0.991 RESID 42 (V): CB 31.408 31.408 31.742 -0.334 RESID 42 (V): H 8.932 8.932 7.506 1.426 RESID 43 (Q): N 124.450 124.450 127.063 -2.613 RESID 43 (Q): HA 4.859 4.859 4.739 0.120 RESID 43 (Q): C 174.928 174.928 175.233 -0.305 RESID 43 (Q): CA 53.436 53.436 53.510 -0.074 RESID 43 (Q): CB 33.482 33.482 32.258 1.224 RESID 43 (Q): H 9.057 9.057 8.753 0.304 RESID 44 (T): N 116.345 116.345 117.014 -0.669 RESID 44 (T): HA 4.149 4.149 4.354 -0.205 RESID 44 (T): C 174.138 174.138 174.261 -0.123 RESID 44 (T): CA 64.288 64.288 62.542 1.746 RESID 44 (T): CB 69.164 69.164 69.444 -0.280 RESID 44 (T): H 8.640 8.640 8.484 0.156 RESID 45 (S): N 119.635 119.635 118.979 0.656 RESID 45 (S): HA 4.670 4.670 4.787 -0.117 RESID 45 (S): C 174.304 174.304 175.547 -1.243 RESID 45 (S): CA 57.064 57.064 57.425 -0.361 RESID 45 (S): CB 65.275 65.275 64.164 1.111 RESID 45 (S): H 7.971 7.971 8.302 -0.331 RESID 46 (R): N 120.482 120.482 120.820 -0.338 RESID 46 (R): HA 4.170 4.170 4.257 -0.087 RESID 46 (R): C 176.486 176.486 176.872 -0.386 RESID 46 (R): CA 57.675 57.675 56.416 1.259 RESID 46 (R): CB 30.019 30.019 29.936 0.083 RESID 46 (R): H 8.491 8.491 8.598 -0.107 RESID 47 (E): N 121.489 121.489 120.816 0.673 RESID 47 (E): HA 4.820 4.820 4.598 0.222 RESID 47 (E): C 173.926 173.926 174.641 -0.715 RESID 47 (E): CA 52.716 52.716 53.907 -1.191 RESID 47 (E): CB 30.039 30.039 29.102 0.937 RESID 47 (E): H 8.530 8.530 7.656 0.874 RESID 48 (P): HA 4.363 4.363 4.338 0.025 RESID 48 (P): C 177.954 177.954 176.816 1.138 RESID 48 (P): CA 63.672 63.672 63.817 -0.145 RESID 48 (P): CB 31.798 31.798 31.550 0.248 RESID 49 (G): N 110.220 110.220 110.966 -0.746 RESID 49 (G): C 174.196 174.196 173.516 0.680 RESID 49 (G): CA 44.965 44.965 44.700 0.265 RESID 49 (G): H 8.660 8.660 8.351 0.309 RESID 50 (W): N 120.527 120.527 121.446 -0.919 RESID 50 (W): HA 5.098 5.098 5.549 -0.451 RESID 50 (W): C 175.686 175.686 175.556 0.130 RESID 50 (W): CA 56.460 56.460 56.464 -0.004 RESID 50 (W): CB 31.745 31.745 32.041 -0.296 RESID 50 (W): H 8.025 8.025 7.791 0.234 RESID 51 (L): N 123.575 123.575 118.350 5.225 RESID 51 (L): HA 4.966 4.966 5.023 -0.057 RESID 51 (L): C 175.162 175.162 175.456 -0.294 RESID 51 (L): CA 52.643 52.643 53.503 -0.860 RESID 51 (L): CB 44.214 44.214 46.703 -2.489 RESID 51 (L): H 9.635 9.635 9.013 0.622 RESID 52 (E): N 119.825 119.825 120.115 -0.290 RESID 52 (E): HA 5.180 5.180 5.400 -0.220 RESID 52 (E): C 175.082 175.082 175.981 -0.899 RESID 52 (E): CA 54.693 54.693 55.054 -0.361 RESID 52 (E): CB 32.735 32.735 32.536 0.199 RESID 52 (E): H 9.144 9.144 8.439 0.705 RESID 53 (G): N 106.528 106.528 111.421 -4.893 RESID 53 (G): C 170.278 170.278 172.816 -2.538 RESID 53 (G): CA 45.500 45.500 45.106 0.394 RESID 53 (G): H 8.500 8.500 8.078 0.422 RESID 54 (T): N 115.540 115.540 118.913 -3.373 RESID 54 (T): HA 5.334 5.334 4.598 0.736 RESID 54 (T): C 173.549 173.549 173.096 0.453 RESID 54 (T): CA 61.186 61.186 62.604 -1.418 RESID 54 (T): CB 69.935 69.935 69.735 0.200 RESID 54 (T): H 9.085 9.085 8.666 0.419 RESID 55 (L): N 128.613 128.613 129.558 -0.945 RESID 55 (L): HA 4.842 4.842 4.738 0.104 RESID 55 (L): C 176.045 176.045 176.110 -0.065 RESID 55 (L): CA 53.387 53.387 53.941 -0.554 RESID 55 (L): CB 45.579 45.579 43.912 1.667 RESID 55 (L): H 9.368 9.368 8.455 0.913 RESID 56 (N): N 128.674 128.674 124.901 3.773 RESID 56 (N): HA 4.403 4.403 4.465 -0.062 RESID 56 (N): C 175.457 175.457 175.637 -0.180 RESID 56 (N): CA 54.126 54.126 53.974 0.152 RESID 56 (N): CB 37.291 37.291 37.363 -0.072 RESID 56 (N): H 9.670 9.670 9.179 0.491 RESID 57 (G): N 102.683 102.683 103.897 -1.214 RESID 57 (G): C 173.175 173.175 173.391 -0.216 RESID 57 (G): CA 45.263 45.263 45.183 0.080 RESID 57 (G): H 8.441 8.441 8.468 -0.027 RESID 58 (K): N 122.749 122.749 120.114 2.635 RESID 58 (K): HA 4.621 4.621 4.515 0.106 RESID 58 (K): C 173.237 173.237 175.274 -2.037 RESID 58 (K): CA 54.962 54.962 54.849 0.113 RESID 58 (K): CB 34.303 34.303 34.215 0.088 RESID 58 (K): H 7.847 7.847 7.275 0.572 RESID 59 (R): N 127.435 127.435 129.296 -1.861 RESID 59 (R): HA 5.417 5.417 5.340 0.077 RESID 59 (R): C 176.486 176.486 175.712 0.774 RESID 59 (R): CA 54.079 54.079 55.721 -1.642 RESID 59 (R): CB 31.815 31.815 31.060 0.755 RESID 59 (R): H 8.741 8.741 8.767 -0.026 RESID 60 (G): N 112.447 112.447 111.737 0.710 RESID 60 (G): C 170.709 170.709 172.517 -1.808 RESID 60 (G): CA 45.648 45.648 45.040 0.608 RESID 60 (G): H 8.745 8.745 8.000 0.745 RESID 61 (L): N 117.631 117.631 121.282 -3.651 RESID 61 (L): HA 5.330 5.330 4.932 0.398 RESID 61 (L): C 178.461 178.461 176.496 1.965 RESID 61 (L): CA 54.784 54.784 55.470 -0.686 RESID 61 (L): CB 44.075 44.075 42.518 1.557 RESID 61 (L): H 8.527 8.527 8.251 0.276 RESID 62 (I): N 121.463 121.463 123.638 -2.175 RESID 62 (I): HA 4.899 4.899 4.828 0.071 RESID 62 (I): C 172.776 172.776 173.668 -0.892 RESID 62 (I): CA 58.089 58.089 58.031 0.058 RESID 62 (I): CB 43.821 43.821 40.498 3.322 RESID 62 (I): H 9.387 9.387 9.100 0.287 RESID 63 (P): HA 3.610 3.610 3.722 -0.112 RESID 63 (P): C 179.007 179.007 177.033 1.974 RESID 63 (P): CA 62.475 62.475 62.099 0.376 RESID 63 (P): CB 30.637 30.637 30.965 -0.328 RESID 64 (Q): N 124.254 124.254 125.881 -1.627 RESID 64 (Q): HA 3.624 3.624 3.811 -0.187 RESID 64 (Q): C 176.210 176.210 177.663 -1.453 RESID 64 (Q): CA 58.984 58.984 58.998 -0.014 RESID 64 (Q): CB 28.212 28.212 28.526 -0.314 RESID 64 (Q): H 8.045 8.045 8.089 -0.044 RESID 65 (N): N 111.289 111.289 116.272 -4.983 RESID 65 (N): HA 4.722 4.722 4.462 0.260 RESID 65 (N): C 175.720 175.720 175.437 0.283 RESID 65 (N): CA 53.734 53.734 55.327 -1.593 RESID 65 (N): CB 36.735 36.735 38.125 -1.390 RESID 65 (N): H 8.543 8.543 8.293 0.250 RESID 66 (Y): N 118.333 118.333 113.542 4.791 RESID 66 (Y): HA 4.906 4.906 5.016 -0.110 RESID 66 (Y): C 175.641 175.641 174.671 0.970 RESID 66 (Y): CA 57.121 57.121 57.153 -0.032 RESID 66 (Y): CB 37.682 37.682 39.154 -1.472 RESID 66 (Y): H 7.919 7.919 7.578 0.341 RESID 67 (V): N 108.796 108.796 112.934 -4.138 RESID 67 (V): HA 5.441 5.441 4.902 0.539 RESID 67 (V): C 173.714 173.714 174.868 -1.154 RESID 67 (V): CA 57.990 57.990 58.947 -0.957 RESID 67 (V): CB 35.467 35.467 35.310 0.157 RESID 67 (V): H 7.341 7.341 7.395 -0.054 RESID 68 (K): N 120.974 120.974 123.518 -2.544 RESID 68 (K): HA 4.692 4.692 4.618 0.074 RESID 68 (K): C 175.962 175.962 175.649 0.313 RESID 68 (K): CA 54.108 54.108 54.388 -0.280 RESID 68 (K): CB 35.051 35.051 34.826 0.225 RESID 68 (K): H 8.907 8.907 8.378 0.529 RESID 69 (L): N 126.343 126.343 128.272 -1.929 RESID 69 (L): HA 4.392 4.392 4.316 0.076 RESID 69 (L): C 176.293 176.293 177.209 -0.916 RESID 69 (L): CA 55.627 55.627 55.421 0.206 RESID 69 (L): CB 41.278 41.278 40.977 0.301 RESID 69 (L): H 8.791 8.791 8.650 0.141 N HA C CA CB H RESID 9 (S): ----- -0.413 ----- 1.085 1.494 ----- RESID 10 (H): ----- -0.072 1.246 -0.105 1.678 ----- RESID 11 (M): 0.209 -0.266 0.659 0.920 -4.097 0.269 RESID 12 (I): -1.904 -0.097 0.078 0.420 2.839 -0.480 RESID 13 (R): -1.662 0.603 -0.067 -3.196 1.915 -0.125 RESID 14 (S): 4.090 -0.007 0.962 -0.470 -0.282 0.099 RESID 15 (R): 0.032 0.334 -0.640 -0.346 1.861 0.790 RESID 16 (K): -3.580 -0.317 0.101 0.501 -0.040 0.166 RESID 17 (A): -2.719 0.177 -1.077 -0.410 0.177 -0.091 RESID 18 (R): -0.651 0.731 1.187 -1.654 0.392 0.290 RESID 19 (A): -2.586 0.211 1.301 0.604 1.958 0.729 RESID 20 (V): -1.269 0.076 -1.627 -1.469 0.244 0.754 RESID 21 (Y): 2.218 -0.048 -1.990 -0.347 1.153 -0.418 RESID 22 (P): ----- -0.142 0.569 -0.112 -0.492 ----- RESID 23 (C): -2.539 0.336 -0.056 2.052 0.570 0.596 RESID 24 (E): 4.759 0.176 -0.285 -0.212 -0.303 0.028 RESID 25 (A): 0.806 -0.267 -0.097 0.411 1.403 -0.085 RESID 26 (E): -3.992 0.052 -0.428 -0.740 0.633 -0.276 RESID 27 (H): -3.641 ----- 0.647 -0.602 -1.045 -0.674 RESID 28 (S): ----- -0.067 -0.794 0.292 -0.625 ----- RESID 29 (S): -1.672 0.061 -0.905 -2.259 -0.702 -0.244 RESID 30 (E): -0.141 0.121 -0.861 -1.547 0.695 -0.336 RESID 31 (L): -3.666 -0.195 0.957 0.753 -0.434 -0.776 RESID 32 (S): -4.183 0.234 -0.204 -0.245 0.431 -0.672 RESID 33 (F): -1.779 0.025 0.442 -0.600 -1.142 0.536 RESID 34 (E): 1.465 -0.165 0.756 -0.526 -0.929 -0.174 RESID 35 (I): -2.807 -0.719 0.128 1.777 1.422 -0.221 RESID 36 (G): -1.186 ----- -0.151 -0.030 ----- -0.067 RESID 37 (A): -1.258 -0.173 -1.355 0.854 0.521 -0.080 RESID 38 (I): -3.418 0.144 -0.247 -0.814 0.041 -0.116 RESID 39 (F): -0.268 -0.208 -0.029 -0.592 -0.046 0.483 RESID 40 (E): -2.952 -0.168 -1.229 -0.426 0.982 0.446 RESID 41 (D): 1.824 0.080 0.450 -0.864 -0.110 0.359 RESID 42 (V): 1.154 0.752 0.995 -0.991 -0.334 1.426 RESID 43 (Q): -2.613 0.120 -0.305 -0.074 1.224 0.304 RESID 44 (T): -0.669 -0.205 -0.123 1.746 -0.280 0.156 RESID 45 (S): 0.656 -0.117 -1.243 -0.361 1.111 -0.331 RESID 46 (R): -0.338 -0.087 -0.386 1.259 0.083 -0.107 RESID 47 (E): 0.673 0.222 -0.715 -1.191 0.937 0.874 RESID 48 (P): ----- 0.025 1.138 -0.145 0.248 ----- RESID 49 (G): -0.746 ----- 0.680 0.265 ----- 0.309 RESID 50 (W): -0.919 -0.451 0.130 -0.004 -0.296 0.234 RESID 51 (L): 5.225 -0.057 -0.294 -0.860 -2.489 0.622 RESID 52 (E): -0.290 -0.220 -0.899 -0.361 0.199 0.705 RESID 53 (G): -4.893 ----- -2.538 0.394 ----- 0.422 RESID 54 (T): -3.373 0.736 0.453 -1.418 0.200 0.419 RESID 55 (L): -0.945 0.104 -0.065 -0.554 1.667 0.913 RESID 56 (N): 3.773 -0.062 -0.180 0.152 -0.072 0.491 RESID 57 (G): -1.214 ----- -0.216 0.080 ----- -0.027 RESID 58 (K): 2.635 0.106 -2.037 0.113 0.088 0.572 RESID 59 (R): -1.861 0.077 0.774 -1.642 0.755 -0.026 RESID 60 (G): 0.710 ----- -1.808 0.608 ----- 0.745 RESID 61 (L): -3.651 0.398 1.965 -0.686 1.557 0.276 RESID 62 (I): -2.175 0.071 -0.892 0.058 3.322 0.287 RESID 63 (P): ----- -0.112 1.974 0.376 -0.328 ----- RESID 64 (Q): -1.627 -0.187 -1.453 -0.014 -0.314 -0.044 RESID 65 (N): -4.983 0.260 0.283 -1.593 -1.390 0.250 RESID 66 (Y): 4.791 -0.110 0.970 -0.032 -1.472 0.341 RESID 67 (V): -4.138 0.539 -1.154 -0.957 0.157 -0.054 RESID 68 (K): -2.544 0.074 0.313 -0.280 0.225 0.529 RESID 69 (L): -1.929 0.076 -0.916 0.206 0.301 0.141 DATA CS_STAT_INFO N RMS: 2.651 ppm Count: 56 Average Difference: 0.878 +/- 2.524 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 67 Average Difference: -0.014 +/- 0.343 ppm DATA CS_STAT_INFO C RMS: 0.979 ppm Count: 60 Average Difference: 0.135 +/- 0.977 ppm DATA CS_STAT_INFO CA RMS: 0.994 ppm Count: 62 Average Difference: 0.258 +/- 0.968 ppm DATA CS_STAT_INFO CB RMS: 1.234 ppm Count: 56 Average Difference: -0.273 +/- 1.215 ppm DATA CS_STAT_INFO HN RMS: 0.473 ppm Count: 56 Average Difference: -0.176 +/- 0.443 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (G): N 113.935 113.935 108.026 5.909 RESID 2 (G): CA 43.362 43.362 44.814 -1.452 RESID 2 (G): H 8.251 8.251 8.436 -0.185 RESID 9 (S): HA 4.375 4.375 4.570 -0.195 RESID 9 (S): CA 58.422 58.422 57.548 0.874 RESID 9 (S): CB 63.552 63.552 64.844 -1.292 RESID 10 (H): HA 4.622 4.622 4.292 0.330 RESID 10 (H): C 174.853 174.853 174.619 0.234 RESID 10 (H): CA 55.967 55.967 56.750 -0.783 RESID 10 (H): CB 30.242 30.242 29.640 0.602 RESID 11 (M): N 121.242 121.242 119.907 1.335 RESID 11 (M): HA 4.432 4.432 4.266 0.166 RESID 11 (M): C 175.804 175.804 174.799 1.005 RESID 11 (M): CA 55.487 55.487 55.197 0.290 RESID 11 (M): CB 32.712 32.712 32.956 -0.244 RESID 11 (M): H 8.210 8.210 8.356 -0.146 RESID 12 (I): N 122.708 122.708 125.240 -2.532 RESID 12 (I): HA 4.173 4.173 4.154 0.019 RESID 12 (I): C 175.916 175.916 176.297 -0.381 RESID 12 (I): CA 60.878 60.878 61.103 -0.225 RESID 12 (I): CB 38.534 38.534 36.679 1.855 RESID 12 (I): H 8.236 8.236 8.463 -0.227 RESID 13 (R): N 125.079 125.079 125.416 -0.337 RESID 13 (R): HA 4.472 4.472 4.183 0.289 RESID 13 (R): C 175.573 175.573 176.253 -0.680 RESID 13 (R): CA 55.645 55.645 57.318 -1.673 RESID 13 (R): CB 31.256 31.256 30.627 0.629 RESID 13 (R): H 8.386 8.386 8.657 -0.271 RESID 14 (S): N 117.250 117.250 113.125 4.125 RESID 14 (S): HA 4.441 4.441 4.542 -0.101 RESID 14 (S): C 174.090 174.090 172.982 1.108 RESID 14 (S): CA 58.062 58.062 57.034 1.028 RESID 14 (S): CB 63.638 63.638 64.156 -0.518 RESID 14 (S): H 8.386 8.386 7.534 0.852 RESID 15 (R): N 123.266 123.266 120.472 2.794 RESID 15 (R): HA 4.651 4.651 4.638 0.013 RESID 15 (R): C 174.913 174.913 175.545 -0.632 RESID 15 (R): CA 54.960 54.960 55.096 -0.136 RESID 15 (R): CB 31.574 31.574 32.822 -1.248 RESID 15 (R): H 8.721 8.721 8.547 0.174 RESID 16 (K): N 120.105 120.105 118.679 1.426 RESID 16 (K): HA 5.315 5.315 5.083 0.232 RESID 16 (K): C 175.755 175.755 175.504 0.251 RESID 16 (K): CA 54.926 54.926 54.928 -0.002 RESID 16 (K): CB 36.741 36.741 37.033 -0.292 RESID 16 (K): H 8.406 8.406 8.441 -0.035 RESID 17 (A): N 118.564 118.564 120.722 -2.158 RESID 17 (A): HA 5.256 5.256 4.896 0.360 RESID 17 (A): C 173.884 173.884 174.826 -0.942 RESID 17 (A): CA 50.673 50.673 51.645 -0.972 RESID 17 (A): CB 23.580 23.580 23.152 0.428 RESID 17 (A): H 8.310 8.310 8.453 -0.143 RESID 18 (R): N 119.872 119.872 122.492 -2.620 RESID 18 (R): HA 5.755 5.755 5.221 0.534 RESID 18 (R): C 176.196 176.196 175.294 0.902 RESID 18 (R): CA 53.023 53.023 54.031 -1.008 RESID 18 (R): CB 34.603 34.603 33.926 0.677 RESID 18 (R): H 9.008 9.008 8.659 0.349 RESID 19 (A): N 127.577 127.577 130.473 -2.896 RESID 19 (A): HA 4.828 4.828 4.672 0.156 RESID 19 (A): C 178.887 178.887 177.432 1.455 RESID 19 (A): CA 53.215 53.215 52.386 0.828 RESID 19 (A): CB 21.164 21.164 19.118 2.046 RESID 19 (A): H 9.456 9.456 8.731 0.725 RESID 20 (V): N 120.989 120.989 120.133 0.856 RESID 20 (V): HA 4.233 4.233 4.206 0.027 RESID 20 (V): C 173.478 173.478 174.944 -1.466 RESID 20 (V): CA 61.659 61.659 62.545 -0.886 RESID 20 (V): CB 32.406 32.406 32.164 0.242 RESID 20 (V): H 9.261 9.261 8.350 0.911 RESID 21 (Y): N 120.793 120.793 119.401 1.392 RESID 21 (Y): HA 4.917 4.917 4.832 0.085 RESID 21 (Y): C 171.768 171.768 173.292 -1.524 RESID 21 (Y): CA 54.783 54.783 54.983 -0.200 RESID 21 (Y): CB 41.028 41.028 39.961 1.067 RESID 21 (Y): H 7.740 7.740 8.013 -0.273 RESID 22 (P): HA 4.569 4.569 4.561 0.008 RESID 22 (P): C 175.447 175.447 175.372 0.075 RESID 22 (P): CA 61.784 61.784 62.303 -0.519 RESID 22 (P): CB 32.301 32.301 32.506 -0.205 RESID 23 (C): N 117.584 117.584 123.757 -6.173 RESID 23 (C): HA 4.369 4.369 4.631 -0.262 RESID 23 (C): C 173.409 173.409 173.602 -0.193 RESID 23 (C): CA 58.325 58.325 56.913 1.412 RESID 23 (C): CB 30.008 30.008 28.104 1.904 RESID 23 (C): H 8.265 8.265 8.070 0.195 RESID 24 (E): N 131.184 131.184 127.554 3.630 RESID 24 (E): HA 4.539 4.539 4.273 0.266 RESID 24 (E): C 174.814 174.814 175.801 -0.987 RESID 24 (E): CA 54.416 54.416 56.257 -1.841 RESID 24 (E): CB 30.172 30.172 28.886 1.286 RESID 24 (E): H 8.594 8.594 8.756 -0.162 RESID 25 (A): N 128.937 128.937 129.377 -0.440 RESID 25 (A): HA 4.180 4.180 4.267 -0.087 RESID 25 (A): C 178.154 178.154 177.217 0.937 RESID 25 (A): CA 52.809 52.809 52.115 0.694 RESID 25 (A): CB 20.779 20.779 20.136 0.643 RESID 25 (A): H 8.555 8.555 8.322 0.233 RESID 26 (E): N 119.582 119.582 118.373 1.209 RESID 26 (E): HA 4.268 4.268 4.453 -0.185 RESID 26 (E): C 175.916 175.916 176.895 -0.979 RESID 26 (E): CA 56.345 56.345 56.479 -0.134 RESID 26 (E): CB 31.091 31.091 31.673 -0.582 RESID 26 (E): H 8.613 8.613 8.880 -0.267 RESID 27 (H): N 115.533 115.533 121.369 -5.836 RESID 27 (H): C 175.986 175.986 176.740 -0.754 RESID 27 (H): CA 54.711 54.711 55.882 -1.171 RESID 27 (H): CB 32.077 32.077 31.173 0.904 RESID 27 (H): H 7.418 7.418 8.572 -1.154 RESID 28 (S): HA 4.255 4.255 4.220 0.035 RESID 28 (S): C 174.619 174.619 176.128 -1.509 RESID 28 (S): CA 60.985 60.985 61.725 -0.740 RESID 28 (S): CB 62.890 62.890 63.065 -0.175 RESID 29 (S): N 114.287 114.287 115.977 -1.690 RESID 29 (S): HA 4.405 4.405 4.185 0.220 RESID 29 (S): C 174.305 174.305 174.669 -0.364 RESID 29 (S): CA 58.564 58.564 61.284 -2.720 RESID 29 (S): CB 62.953 62.953 63.217 -0.264 RESID 29 (S): H 8.207 8.207 8.708 -0.501 RESID 30 (E): N 122.312 122.312 120.183 2.129 RESID 30 (E): HA 4.690 4.690 4.529 0.161 RESID 30 (E): C 175.373 175.373 175.256 0.117 RESID 30 (E): CA 54.894 54.894 56.026 -1.131 RESID 30 (E): CB 31.495 31.495 31.118 0.377 RESID 30 (E): H 7.798 7.798 7.505 0.293 RESID 31 (L): N 118.829 118.829 120.685 -1.856 RESID 31 (L): HA 4.686 4.686 4.899 -0.213 RESID 31 (L): C 177.013 177.013 175.758 1.255 RESID 31 (L): CA 54.627 54.627 53.988 0.639 RESID 31 (L): CB 43.640 43.640 44.402 -0.762 RESID 31 (L): H 8.084 8.084 8.673 -0.589 RESID 32 (S): N 115.422 115.422 117.957 -2.535 RESID 32 (S): HA 4.863 4.863 5.586 -0.723 RESID 32 (S): C 173.966 173.966 174.245 -0.279 RESID 32 (S): CA 57.745 57.745 56.958 0.787 RESID 32 (S): CB 64.735 64.735 64.200 0.535 RESID 32 (S): H 8.054 8.054 8.524 -0.470 RESID 33 (F): N 116.920 116.920 121.460 -4.540 RESID 33 (F): HA 4.889 4.889 5.067 -0.178 RESID 33 (F): C 173.660 173.660 173.448 0.212 RESID 33 (F): CA 56.261 56.261 56.716 -0.455 RESID 33 (F): CB 39.272 39.272 41.678 -2.406 RESID 33 (F): H 8.697 8.697 8.607 0.090 RESID 34 (E): N 119.852 119.852 118.009 1.843 RESID 34 (E): HA 4.622 4.622 4.765 -0.143 RESID 34 (E): C 176.044 176.044 175.184 0.860 RESID 34 (E): CA 53.759 53.759 54.453 -0.694 RESID 34 (E): CB 31.878 31.878 33.019 -1.141 RESID 34 (E): H 8.616 8.616 8.847 -0.231 RESID 35 (I): N 118.386 118.386 121.203 -2.817 RESID 35 (I): HA 3.173 3.173 3.939 -0.766 RESID 35 (I): C 177.205 177.205 177.272 -0.067 RESID 35 (I): CA 64.926 64.926 63.253 1.673 RESID 35 (I): CB 38.013 38.013 36.602 1.411 RESID 35 (I): H 8.428 8.428 8.642 -0.214 RESID 36 (G): N 114.528 114.528 116.103 -1.575 RESID 36 (G): C 173.669 173.669 173.956 -0.287 RESID 36 (G): CA 44.601 44.601 44.730 -0.129 RESID 36 (G): H 8.568 8.568 8.874 -0.306 RESID 37 (A): N 123.910 123.910 126.044 -2.134 RESID 37 (A): HA 3.975 3.975 4.060 -0.085 RESID 37 (A): C 175.106 175.106 176.684 -1.578 RESID 37 (A): CA 53.061 53.061 52.489 0.572 RESID 37 (A): CB 19.337 19.337 18.562 0.775 RESID 37 (A): H 7.564 7.564 7.678 -0.114 RESID 38 (I): N 120.298 120.298 124.321 -4.023 RESID 38 (I): HA 4.867 4.867 4.516 0.351 RESID 38 (I): C 174.910 174.910 175.339 -0.429 RESID 38 (I): CA 58.050 58.050 59.518 -1.468 RESID 38 (I): CB 38.080 38.080 37.198 0.882 RESID 38 (I): H 7.843 7.843 7.878 -0.035 RESID 39 (F): N 124.481 124.481 127.002 -2.521 RESID 39 (F): HA 4.889 4.889 5.293 -0.404 RESID 39 (F): C 175.106 175.106 175.589 -0.483 RESID 39 (F): CA 55.542 55.542 55.967 -0.424 RESID 39 (F): CB 42.173 42.173 42.033 0.140 RESID 39 (F): H 8.884 8.884 8.925 -0.041 RESID 40 (E): N 117.747 117.747 119.806 -2.059 RESID 40 (E): HA 4.788 4.788 4.894 -0.106 RESID 40 (E): C 175.797 175.797 176.084 -0.287 RESID 40 (E): CA 53.945 53.945 55.274 -1.329 RESID 40 (E): CB 32.928 32.928 33.634 -0.706 RESID 40 (E): H 9.047 9.047 8.279 0.768 RESID 41 (D): N 120.461 120.461 119.650 0.811 RESID 41 (D): HA 4.331 4.331 4.242 0.089 RESID 41 (D): C 175.720 175.720 175.200 0.520 RESID 41 (D): CA 54.842 54.842 55.050 -0.208 RESID 41 (D): CB 39.241 39.241 40.413 -1.172 RESID 41 (D): H 8.875 8.875 8.534 0.341 RESID 42 (V): N 120.471 120.471 120.458 0.013 RESID 42 (V): HA 4.788 4.788 4.334 0.454 RESID 42 (V): C 176.652 176.652 175.389 1.263 RESID 42 (V): CA 62.583 62.583 63.996 -1.413 RESID 42 (V): CB 31.408 31.408 31.814 -0.406 RESID 42 (V): H 8.932 8.932 7.816 1.116 RESID 43 (Q): N 124.450 124.450 127.338 -2.888 RESID 43 (Q): HA 4.859 4.859 4.767 0.092 RESID 43 (Q): C 174.928 174.928 175.091 -0.163 RESID 43 (Q): CA 53.436 53.436 53.424 0.012 RESID 43 (Q): CB 33.482 33.482 32.217 1.265 RESID 43 (Q): H 9.057 9.057 8.961 0.096 RESID 44 (T): N 116.345 116.345 118.869 -2.524 RESID 44 (T): HA 4.149 4.149 4.259 -0.110 RESID 44 (T): C 174.138 174.138 174.489 -0.351 RESID 44 (T): CA 64.288 64.288 62.980 1.308 RESID 44 (T): CB 69.164 69.164 68.946 0.218 RESID 44 (T): H 8.640 8.640 8.547 0.093 RESID 45 (S): N 119.635 119.635 121.520 -1.885 RESID 45 (S): HA 4.670 4.670 4.301 0.369 RESID 45 (S): C 174.304 174.304 175.809 -1.505 RESID 45 (S): CA 57.064 57.064 58.760 -1.696 RESID 45 (S): CB 65.275 65.275 64.243 1.032 RESID 45 (S): H 7.971 7.971 8.051 -0.080 RESID 46 (R): N 120.482 120.482 122.891 -2.409 RESID 46 (R): HA 4.170 4.170 4.382 -0.212 RESID 46 (R): C 176.486 176.486 176.837 -0.351 RESID 46 (R): CA 57.675 57.675 56.137 1.538 RESID 46 (R): CB 30.019 30.019 29.883 0.136 RESID 46 (R): H 8.491 8.491 8.780 -0.289 RESID 47 (E): N 121.489 121.489 121.088 0.401 RESID 47 (E): HA 4.820 4.820 4.572 0.248 RESID 47 (E): C 173.926 173.926 175.168 -1.242 RESID 47 (E): CA 52.716 52.716 53.998 -1.282 RESID 47 (E): CB 30.039 30.039 29.342 0.697 RESID 47 (E): H 8.530 8.530 7.532 0.998 RESID 48 (P): HA 4.363 4.363 4.312 0.051 RESID 48 (P): C 177.954 177.954 176.988 0.966 RESID 48 (P): CA 63.672 63.672 63.846 -0.174 RESID 48 (P): CB 31.798 31.798 31.385 0.413 RESID 49 (G): N 110.220 110.220 111.044 -0.824 RESID 49 (G): C 174.196 174.196 173.644 0.552 RESID 49 (G): CA 44.965 44.965 44.886 0.079 RESID 49 (G): H 8.660 8.660 8.373 0.287 RESID 50 (W): N 120.527 120.527 120.788 -0.261 RESID 50 (W): HA 5.098 5.098 5.173 -0.075 RESID 50 (W): C 175.686 175.686 175.964 -0.278 RESID 50 (W): CA 56.460 56.460 57.015 -0.555 RESID 50 (W): CB 31.745 31.745 30.678 1.067 RESID 50 (W): H 8.025 8.025 7.723 0.302 RESID 51 (L): N 123.575 123.575 120.356 3.219 RESID 51 (L): HA 4.966 4.966 4.796 0.170 RESID 51 (L): C 175.162 175.162 175.694 -0.532 RESID 51 (L): CA 52.643 52.643 53.668 -1.025 RESID 51 (L): CB 44.214 44.214 44.876 -0.662 RESID 51 (L): H 9.635 9.635 9.032 0.603 RESID 52 (E): N 119.825 119.825 118.698 1.127 RESID 52 (E): HA 5.180 5.180 5.555 -0.375 RESID 52 (E): C 175.082 175.082 175.731 -0.649 RESID 52 (E): CA 54.693 54.693 54.450 0.243 RESID 52 (E): CB 32.735 32.735 34.301 -1.566 RESID 52 (E): H 9.144 9.144 8.643 0.501 RESID 53 (G): N 106.528 106.528 109.096 -2.568 RESID 53 (G): C 170.278 170.278 172.715 -2.437 RESID 53 (G): CA 45.500 45.500 45.174 0.326 RESID 53 (G): H 8.500 8.500 8.018 0.482 RESID 54 (T): N 115.540 115.540 118.127 -2.587 RESID 54 (T): HA 5.334 5.334 4.983 0.351 RESID 54 (T): C 173.549 173.549 173.479 0.070 RESID 54 (T): CA 61.186 61.186 62.843 -1.657 RESID 54 (T): CB 69.935 69.935 69.949 -0.014 RESID 54 (T): H 9.085 9.085 8.536 0.549 RESID 55 (L): N 128.613 128.613 129.983 -1.370 RESID 55 (L): HA 4.842 4.842 4.701 0.141 RESID 55 (L): C 176.045 176.045 176.247 -0.202 RESID 55 (L): CA 53.387 53.387 53.229 0.158 RESID 55 (L): CB 45.579 45.579 44.248 1.331 RESID 55 (L): H 9.368 9.368 8.679 0.689 RESID 56 (N): N 128.674 128.674 124.379 4.295 RESID 56 (N): HA 4.403 4.403 4.335 0.068 RESID 56 (N): C 175.457 175.457 175.782 -0.325 RESID 56 (N): CA 54.126 54.126 55.841 -1.715 RESID 56 (N): CB 37.291 37.291 37.590 -0.299 RESID 56 (N): H 9.670 9.670 9.257 0.413 RESID 57 (G): N 102.683 102.683 108.300 -5.617 RESID 57 (G): C 173.175 173.175 172.529 0.646 RESID 57 (G): CA 45.263 45.263 45.165 0.098 RESID 57 (G): H 8.441 8.441 8.462 -0.021 RESID 58 (K): N 122.749 122.749 121.887 0.862 RESID 58 (K): HA 4.621 4.621 4.656 -0.035 RESID 58 (K): C 173.237 173.237 174.873 -1.636 RESID 58 (K): CA 54.962 54.962 55.160 -0.198 RESID 58 (K): CB 34.303 34.303 34.952 -0.649 RESID 58 (K): H 7.847 7.847 7.830 0.017 RESID 59 (R): N 127.435 127.435 128.349 -0.914 RESID 59 (R): HA 5.417 5.417 5.286 0.131 RESID 59 (R): C 176.486 176.486 175.777 0.709 RESID 59 (R): CA 54.079 54.079 55.004 -0.925 RESID 59 (R): CB 31.815 31.815 30.979 0.836 RESID 59 (R): H 8.741 8.741 8.712 0.029 RESID 60 (G): N 112.447 112.447 112.453 -0.006 RESID 60 (G): C 170.709 170.709 172.304 -1.595 RESID 60 (G): CA 45.648 45.648 44.715 0.933 RESID 60 (G): H 8.745 8.745 8.000 0.745 RESID 61 (L): N 117.631 117.631 121.205 -3.574 RESID 61 (L): HA 5.330 5.330 4.761 0.569 RESID 61 (L): C 178.461 178.461 176.449 2.012 RESID 61 (L): CA 54.784 54.784 55.408 -0.625 RESID 61 (L): CB 44.075 44.075 42.605 1.470 RESID 61 (L): H 8.527 8.527 8.232 0.295 RESID 62 (I): N 121.463 121.463 123.790 -2.327 RESID 62 (I): HA 4.899 4.899 4.911 -0.012 RESID 62 (I): C 172.776 172.776 173.714 -0.938 RESID 62 (I): CA 58.089 58.089 58.205 -0.115 RESID 62 (I): CB 43.821 43.821 40.580 3.241 RESID 62 (I): H 9.387 9.387 9.358 0.029 RESID 63 (P): HA 3.610 3.610 3.962 -0.352 RESID 63 (P): C 179.007 179.007 177.095 1.912 RESID 63 (P): CA 62.475 62.475 62.532 -0.057 RESID 63 (P): CB 30.637 30.637 30.998 -0.361 RESID 64 (Q): N 124.254 124.254 126.656 -2.402 RESID 64 (Q): HA 3.624 3.624 3.824 -0.200 RESID 64 (Q): C 176.210 176.210 177.585 -1.375 RESID 64 (Q): CA 58.984 58.984 59.410 -0.426 RESID 64 (Q): CB 28.212 28.212 28.498 -0.286 RESID 64 (Q): H 8.045 8.045 7.907 0.138 RESID 65 (N): N 111.289 111.289 116.512 -5.223 RESID 65 (N): HA 4.722 4.722 4.620 0.102 RESID 65 (N): C 175.720 175.720 176.543 -0.823 RESID 65 (N): CA 53.734 53.734 55.510 -1.776 RESID 65 (N): CB 36.735 36.735 37.993 -1.258 RESID 65 (N): H 8.543 8.543 8.499 0.044 RESID 66 (Y): N 118.333 118.333 116.108 2.225 RESID 66 (Y): HA 4.906 4.906 4.998 -0.092 RESID 66 (Y): C 175.641 175.641 175.457 0.184 RESID 66 (Y): CA 57.121 57.121 56.119 1.002 RESID 66 (Y): CB 37.682 37.682 38.511 -0.829 RESID 66 (Y): H 7.919 7.919 7.795 0.124 RESID 67 (V): N 108.796 108.796 112.114 -3.318 RESID 67 (V): HA 5.441 5.441 4.929 0.512 RESID 67 (V): C 173.714 173.714 174.259 -0.545 RESID 67 (V): CA 57.990 57.990 58.982 -0.992 RESID 67 (V): CB 35.467 35.467 35.801 -0.334 RESID 67 (V): H 7.341 7.341 7.397 -0.056 RESID 68 (K): N 120.974 120.974 121.291 -0.317 RESID 68 (K): HA 4.692 4.692 4.610 0.082 RESID 68 (K): C 175.962 175.962 175.919 0.043 RESID 68 (K): CA 54.108 54.108 54.861 -0.753 RESID 68 (K): CB 35.051 35.051 35.142 -0.091 RESID 68 (K): H 8.907 8.907 8.406 0.501 RESID 69 (L): N 126.343 126.343 127.619 -1.276 RESID 69 (L): HA 4.392 4.392 4.356 0.036 RESID 69 (L): C 176.293 176.293 177.004 -0.711 RESID 69 (L): CA 55.627 55.627 55.970 -0.343 RESID 69 (L): CB 41.278 41.278 41.239 0.039 RESID 69 (L): H 8.791 8.791 8.629 0.162 N HA C CA CB H RESID 9 (S): ----- -0.195 ----- 0.874 -1.292 ----- RESID 10 (H): ----- 0.330 0.234 -0.783 0.602 ----- RESID 11 (M): 1.335 0.166 1.005 0.290 -0.244 -0.146 RESID 12 (I): -2.532 0.019 -0.381 -0.225 1.855 -0.227 RESID 13 (R): -0.337 0.289 -0.680 -1.673 0.629 -0.271 RESID 14 (S): 4.125 -0.101 1.108 1.028 -0.518 0.852 RESID 15 (R): 2.794 0.013 -0.632 -0.136 -1.248 0.174 RESID 16 (K): 1.426 0.232 0.251 -0.002 -0.292 -0.035 RESID 17 (A): -2.158 0.360 -0.942 -0.972 0.428 -0.143 RESID 18 (R): -2.620 0.534 0.902 -1.008 0.677 0.349 RESID 19 (A): -2.896 0.156 1.455 0.828 2.046 0.725 RESID 20 (V): 0.856 0.027 -1.466 -0.886 0.242 0.911 RESID 21 (Y): 1.392 0.085 -1.524 -0.200 1.067 -0.273 RESID 22 (P): ----- 0.008 0.075 -0.519 -0.205 ----- RESID 23 (C): -6.173 -0.262 -0.193 1.412 1.904 0.195 RESID 24 (E): 3.630 0.266 -0.987 -1.841 1.286 -0.162 RESID 25 (A): -0.440 -0.087 0.937 0.694 0.643 0.233 RESID 26 (E): 1.209 -0.185 -0.979 -0.134 -0.582 -0.267 RESID 27 (H): -5.836 ----- -0.754 -1.171 0.904 -1.154 RESID 28 (S): ----- 0.035 -1.509 -0.740 -0.175 ----- RESID 29 (S): -1.690 0.220 -0.364 -2.720 -0.264 -0.501 RESID 30 (E): 2.129 0.161 0.117 -1.131 0.377 0.293 RESID 31 (L): -1.856 -0.213 1.255 0.639 -0.762 -0.589 RESID 32 (S): -2.535 -0.723 -0.279 0.787 0.535 -0.470 RESID 33 (F): -4.540 -0.178 0.212 -0.455 -2.406 0.090 RESID 34 (E): 1.843 -0.143 0.860 -0.694 -1.141 -0.231 RESID 35 (I): -2.817 -0.766 -0.067 1.673 1.411 -0.214 RESID 36 (G): -1.575 ----- -0.287 -0.129 ----- -0.306 RESID 37 (A): -2.134 -0.085 -1.578 0.572 0.775 -0.114 RESID 38 (I): -4.023 0.351 -0.429 -1.468 0.882 -0.035 RESID 39 (F): -2.521 -0.404 -0.483 -0.424 0.140 -0.041 RESID 40 (E): -2.059 -0.106 -0.287 -1.329 -0.706 0.768 RESID 41 (D): 0.811 0.089 0.520 -0.208 -1.172 0.341 RESID 42 (V): 0.013 0.454 1.263 -1.413 -0.406 1.116 RESID 43 (Q): -2.888 0.092 -0.163 0.012 1.265 0.096 RESID 44 (T): -2.524 -0.110 -0.351 1.308 0.218 0.093 RESID 45 (S): -1.885 0.369 -1.505 -1.696 1.032 -0.080 RESID 46 (R): -2.409 -0.212 -0.351 1.538 0.136 -0.289 RESID 47 (E): 0.401 0.248 -1.242 -1.282 0.697 0.998 RESID 48 (P): ----- 0.051 0.966 -0.174 0.413 ----- RESID 49 (G): -0.824 ----- 0.552 0.079 ----- 0.287 RESID 50 (W): -0.261 -0.075 -0.278 -0.555 1.067 0.302 RESID 51 (L): 3.219 0.170 -0.532 -1.025 -0.662 0.603 RESID 52 (E): 1.127 -0.375 -0.649 0.243 -1.566 0.501 RESID 53 (G): -2.568 ----- -2.437 0.326 ----- 0.482 RESID 54 (T): -2.587 0.351 0.070 -1.657 -0.014 0.549 RESID 55 (L): -1.370 0.141 -0.202 0.158 1.331 0.689 RESID 56 (N): 4.295 0.068 -0.325 -1.715 -0.299 0.413 RESID 57 (G): -5.617 ----- 0.646 0.098 ----- -0.021 RESID 58 (K): 0.862 -0.035 -1.636 -0.198 -0.649 0.017 RESID 59 (R): -0.914 0.131 0.709 -0.925 0.836 0.029 RESID 60 (G): -0.006 ----- -1.595 0.933 ----- 0.745 RESID 61 (L): -3.574 0.569 2.012 -0.625 1.470 0.295 RESID 62 (I): -2.327 -0.012 -0.938 -0.115 3.241 0.029 RESID 63 (P): ----- -0.352 1.912 -0.057 -0.361 ----- RESID 64 (Q): -2.402 -0.200 -1.375 -0.426 -0.286 0.138 RESID 65 (N): -5.223 0.102 -0.823 -1.776 -1.258 0.044 RESID 66 (Y): 2.225 -0.092 0.184 1.002 -0.829 0.124 RESID 67 (V): -3.318 0.512 -0.545 -0.992 -0.334 -0.056 RESID 68 (K): -0.317 0.082 0.043 -0.753 -0.091 0.501 RESID 69 (L): -1.276 0.036 -0.711 -0.343 0.039 0.162 DATA CS_STAT_INFO N RMS: 2.789 ppm Count: 56 Average Difference: 0.918 +/- 2.657 ppm DATA CS_STAT_INFO HA RMS: 0.329 ppm Count: 67 Average Difference: 0.005 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 0.959 ppm Count: 60 Average Difference: 0.203 +/- 0.945 ppm DATA CS_STAT_INFO CA RMS: 1.006 ppm Count: 62 Average Difference: 0.347 +/- 0.952 ppm DATA CS_STAT_INFO CB RMS: 1.036 ppm Count: 56 Average Difference: -0.186 +/- 1.028 ppm DATA CS_STAT_INFO HN RMS: 0.446 ppm Count: 56 Average Difference: -0.131 +/- 0.430 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (G): N 113.935 113.935 113.601 0.334 RESID 2 (G): CA 43.362 43.362 45.426 -2.064 RESID 2 (G): H 8.251 8.251 8.378 -0.127 RESID 9 (S): HA 4.375 4.375 4.425 -0.050 RESID 9 (S): CA 58.422 58.422 59.582 -1.160 RESID 9 (S): CB 63.552 63.552 64.071 -0.519 RESID 10 (H): HA 4.622 4.622 4.601 0.021 RESID 10 (H): C 174.853 174.853 173.182 1.671 RESID 10 (H): CA 55.967 55.967 55.215 0.752 RESID 10 (H): CB 30.242 30.242 31.420 -1.178 RESID 11 (M): N 121.242 121.242 125.069 -3.827 RESID 11 (M): HA 4.432 4.432 4.268 0.164 RESID 11 (M): C 175.804 175.804 175.033 0.771 RESID 11 (M): CA 55.487 55.487 55.433 0.054 RESID 11 (M): CB 32.712 32.712 33.471 -0.759 RESID 11 (M): H 8.210 8.210 8.225 -0.015 RESID 12 (I): N 122.708 122.708 119.522 3.186 RESID 12 (I): HA 4.173 4.173 3.822 0.351 RESID 12 (I): C 175.916 175.916 174.240 1.676 RESID 12 (I): CA 60.878 60.878 61.789 -0.911 RESID 12 (I): CB 38.534 38.534 36.770 1.764 RESID 12 (I): H 8.236 8.236 8.394 -0.158 RESID 13 (R): N 125.079 125.079 120.728 4.351 RESID 13 (R): HA 4.472 4.472 4.692 -0.220 RESID 13 (R): C 175.573 175.573 175.678 -0.105 RESID 13 (R): CA 55.645 55.645 56.217 -0.572 RESID 13 (R): CB 31.256 31.256 32.346 -1.090 RESID 13 (R): H 8.386 8.386 8.027 0.359 RESID 14 (S): N 117.250 117.250 113.886 3.364 RESID 14 (S): HA 4.441 4.441 4.516 -0.075 RESID 14 (S): C 174.090 174.090 174.516 -0.426 RESID 14 (S): CA 58.062 58.062 58.206 -0.144 RESID 14 (S): CB 63.638 63.638 63.284 0.354 RESID 14 (S): H 8.386 8.386 8.139 0.247 RESID 15 (R): N 123.266 123.266 122.082 1.184 RESID 15 (R): HA 4.651 4.651 4.517 0.134 RESID 15 (R): C 174.913 174.913 174.922 -0.009 RESID 15 (R): CA 54.960 54.960 55.368 -0.408 RESID 15 (R): CB 31.574 31.574 32.186 -0.612 RESID 15 (R): H 8.721 8.721 8.096 0.625 RESID 16 (K): N 120.105 120.105 120.299 -0.194 RESID 16 (K): HA 5.315 5.315 5.419 -0.104 RESID 16 (K): C 175.755 175.755 175.415 0.340 RESID 16 (K): CA 54.926 54.926 55.180 -0.254 RESID 16 (K): CB 36.741 36.741 35.584 1.157 RESID 16 (K): H 8.406 8.406 8.430 -0.024 RESID 17 (A): N 118.564 118.564 122.931 -4.367 RESID 17 (A): HA 5.256 5.256 5.127 0.129 RESID 17 (A): C 173.884 173.884 175.189 -1.305 RESID 17 (A): CA 50.673 50.673 50.565 0.108 RESID 17 (A): CB 23.580 23.580 23.486 0.094 RESID 17 (A): H 8.310 8.310 8.761 -0.451 RESID 18 (R): N 119.872 119.872 120.580 -0.708 RESID 18 (R): HA 5.755 5.755 5.051 0.704 RESID 18 (R): C 176.196 176.196 174.900 1.296 RESID 18 (R): CA 53.023 53.023 54.715 -1.692 RESID 18 (R): CB 34.603 34.603 34.143 0.460 RESID 18 (R): H 9.008 9.008 8.792 0.216 RESID 19 (A): N 127.577 127.577 130.341 -2.764 RESID 19 (A): HA 4.828 4.828 4.522 0.306 RESID 19 (A): C 178.887 178.887 177.186 1.701 RESID 19 (A): CA 53.215 53.215 52.560 0.655 RESID 19 (A): CB 21.164 21.164 18.937 2.227 RESID 19 (A): H 9.456 9.456 8.773 0.683 RESID 20 (V): N 120.989 120.989 120.842 0.147 RESID 20 (V): HA 4.233 4.233 4.245 -0.012 RESID 20 (V): C 173.478 173.478 175.268 -1.790 RESID 20 (V): CA 61.659 61.659 62.765 -1.106 RESID 20 (V): CB 32.406 32.406 32.359 0.047 RESID 20 (V): H 9.261 9.261 8.353 0.908 RESID 21 (Y): N 120.793 120.793 119.909 0.884 RESID 21 (Y): HA 4.917 4.917 4.926 -0.009 RESID 21 (Y): C 171.768 171.768 173.450 -1.682 RESID 21 (Y): CA 54.783 54.783 55.006 -0.223 RESID 21 (Y): CB 41.028 41.028 39.069 1.959 RESID 21 (Y): H 7.740 7.740 8.010 -0.270 RESID 22 (P): HA 4.569 4.569 4.838 -0.269 RESID 22 (P): C 175.447 175.447 175.174 0.273 RESID 22 (P): CA 61.784 61.784 62.120 -0.336 RESID 22 (P): CB 32.301 32.301 32.855 -0.554 RESID 23 (C): N 117.584 117.584 117.763 -0.179 RESID 23 (C): HA 4.369 4.369 4.552 -0.183 RESID 23 (C): C 173.409 173.409 172.921 0.488 RESID 23 (C): CA 58.325 58.325 57.377 0.949 RESID 23 (C): CB 30.008 30.008 29.959 0.049 RESID 23 (C): H 8.265 8.265 8.198 0.067 RESID 24 (E): N 131.184 131.184 124.580 6.604 RESID 24 (E): HA 4.539 4.539 4.517 0.022 RESID 24 (E): C 174.814 174.814 174.700 0.114 RESID 24 (E): CA 54.416 54.416 54.693 -0.277 RESID 24 (E): CB 30.172 30.172 30.688 -0.516 RESID 24 (E): H 8.594 8.594 8.702 -0.108 RESID 25 (A): N 128.937 128.937 129.126 -0.189 RESID 25 (A): HA 4.180 4.180 4.412 -0.232 RESID 25 (A): C 178.154 178.154 177.835 0.319 RESID 25 (A): CA 52.809 52.809 52.272 0.537 RESID 25 (A): CB 20.779 20.779 18.842 1.937 RESID 25 (A): H 8.555 8.555 8.541 0.014 RESID 26 (E): N 119.582 119.582 123.869 -4.287 RESID 26 (E): HA 4.268 4.268 4.092 0.176 RESID 26 (E): C 175.916 175.916 176.999 -1.083 RESID 26 (E): CA 56.345 56.345 58.254 -1.909 RESID 26 (E): CB 31.091 31.091 30.261 0.830 RESID 26 (E): H 8.613 8.613 8.876 -0.263 RESID 27 (H): N 115.533 115.533 116.341 -0.808 RESID 27 (H): C 175.986 175.986 175.916 0.070 RESID 27 (H): CA 54.711 54.711 53.973 0.738 RESID 27 (H): CB 32.077 32.077 32.361 -0.284 RESID 27 (H): H 7.418 7.418 8.036 -0.618 RESID 28 (S): HA 4.255 4.255 4.285 -0.030 RESID 28 (S): C 174.619 174.619 175.677 -1.058 RESID 28 (S): CA 60.985 60.985 61.123 -0.138 RESID 28 (S): CB 62.890 62.890 63.188 -0.298 RESID 29 (S): N 114.287 114.287 115.347 -1.060 RESID 29 (S): HA 4.405 4.405 4.455 -0.050 RESID 29 (S): C 174.305 174.305 174.464 -0.159 RESID 29 (S): CA 58.564 58.564 59.959 -1.395 RESID 29 (S): CB 62.953 62.953 63.444 -0.491 RESID 29 (S): H 8.207 8.207 8.588 -0.381 RESID 30 (E): N 122.312 122.312 120.963 1.349 RESID 30 (E): HA 4.690 4.690 4.673 0.017 RESID 30 (E): C 175.373 175.373 176.391 -1.018 RESID 30 (E): CA 54.894 54.894 56.181 -1.287 RESID 30 (E): CB 31.495 31.495 31.094 0.401 RESID 30 (E): H 7.798 7.798 7.446 0.352 RESID 31 (L): N 118.829 118.829 121.593 -2.764 RESID 31 (L): HA 4.686 4.686 4.793 -0.107 RESID 31 (L): C 177.013 177.013 176.540 0.473 RESID 31 (L): CA 54.627 54.627 54.089 0.538 RESID 31 (L): CB 43.640 43.640 43.730 -0.090 RESID 31 (L): H 8.084 8.084 8.484 -0.400 RESID 32 (S): N 115.422 115.422 117.803 -2.381 RESID 32 (S): HA 4.863 4.863 4.646 0.217 RESID 32 (S): C 173.966 173.966 174.011 -0.045 RESID 32 (S): CA 57.745 57.745 57.741 0.004 RESID 32 (S): CB 64.735 64.735 65.010 -0.275 RESID 32 (S): H 8.054 8.054 8.450 -0.396 RESID 33 (F): N 116.920 116.920 118.788 -1.868 RESID 33 (F): HA 4.889 4.889 4.963 -0.074 RESID 33 (F): C 173.660 173.660 173.262 0.398 RESID 33 (F): CA 56.261 56.261 56.801 -0.540 RESID 33 (F): CB 39.272 39.272 40.560 -1.288 RESID 33 (F): H 8.697 8.697 8.476 0.221 RESID 34 (E): N 119.852 119.852 118.556 1.296 RESID 34 (E): HA 4.622 4.622 4.875 -0.253 RESID 34 (E): C 176.044 176.044 175.391 0.653 RESID 34 (E): CA 53.759 53.759 54.333 -0.574 RESID 34 (E): CB 31.878 31.878 32.827 -0.949 RESID 34 (E): H 8.616 8.616 8.805 -0.189 RESID 35 (I): N 118.386 118.386 120.589 -2.203 RESID 35 (I): HA 3.173 3.173 4.022 -0.849 RESID 35 (I): C 177.205 177.205 177.445 -0.240 RESID 35 (I): CA 64.926 64.926 63.038 1.888 RESID 35 (I): CB 38.013 38.013 37.255 0.758 RESID 35 (I): H 8.428 8.428 8.614 -0.186 RESID 36 (G): N 114.528 114.528 116.176 -1.648 RESID 36 (G): C 173.669 173.669 174.033 -0.364 RESID 36 (G): CA 44.601 44.601 44.720 -0.119 RESID 36 (G): H 8.568 8.568 9.027 -0.459 RESID 37 (A): N 123.910 123.910 125.788 -1.878 RESID 37 (A): HA 3.975 3.975 4.152 -0.177 RESID 37 (A): C 175.106 175.106 176.707 -1.601 RESID 37 (A): CA 53.061 53.061 52.438 0.623 RESID 37 (A): CB 19.337 19.337 18.822 0.515 RESID 37 (A): H 7.564 7.564 7.523 0.041 RESID 38 (I): N 120.298 120.298 124.048 -3.750 RESID 38 (I): HA 4.867 4.867 4.508 0.359 RESID 38 (I): C 174.910 174.910 175.438 -0.528 RESID 38 (I): CA 58.050 58.050 59.242 -1.192 RESID 38 (I): CB 38.080 38.080 37.502 0.578 RESID 38 (I): H 7.843 7.843 7.953 -0.110 RESID 39 (F): N 124.481 124.481 126.516 -2.035 RESID 39 (F): HA 4.889 4.889 5.287 -0.398 RESID 39 (F): C 175.106 175.106 175.841 -0.735 RESID 39 (F): CA 55.542 55.542 56.194 -0.652 RESID 39 (F): CB 42.173 42.173 41.627 0.546 RESID 39 (F): H 8.884 8.884 8.758 0.126 RESID 40 (E): N 117.747 117.747 120.572 -2.825 RESID 40 (E): HA 4.788 4.788 4.787 0.001 RESID 40 (E): C 175.797 175.797 176.609 -0.812 RESID 40 (E): CA 53.945 53.945 55.554 -1.609 RESID 40 (E): CB 32.928 32.928 32.377 0.551 RESID 40 (E): H 9.047 9.047 8.822 0.226 RESID 41 (D): N 120.461 120.461 116.930 3.531 RESID 41 (D): HA 4.331 4.331 4.516 -0.185 RESID 41 (D): C 175.720 175.720 175.561 0.159 RESID 41 (D): CA 54.842 54.842 55.931 -1.089 RESID 41 (D): CB 39.241 39.241 39.947 -0.706 RESID 41 (D): H 8.875 8.875 8.559 0.316 RESID 42 (V): N 120.471 120.471 118.944 1.527 RESID 42 (V): HA 4.788 4.788 4.075 0.713 RESID 42 (V): C 176.652 176.652 176.086 0.566 RESID 42 (V): CA 62.583 62.583 63.394 -0.811 RESID 42 (V): CB 31.408 31.408 30.639 0.770 RESID 42 (V): H 8.932 8.932 7.904 1.028 RESID 43 (Q): N 124.450 124.450 126.424 -1.974 RESID 43 (Q): HA 4.859 4.859 4.710 0.149 RESID 43 (Q): C 174.928 174.928 174.962 -0.034 RESID 43 (Q): CA 53.436 53.436 54.029 -0.593 RESID 43 (Q): CB 33.482 33.482 32.870 0.612 RESID 43 (Q): H 9.057 9.057 8.687 0.370 RESID 44 (T): N 116.345 116.345 116.816 -0.471 RESID 44 (T): HA 4.149 4.149 4.363 -0.214 RESID 44 (T): C 174.138 174.138 174.827 -0.689 RESID 44 (T): CA 64.288 64.288 63.148 1.140 RESID 44 (T): CB 69.164 69.164 69.114 0.050 RESID 44 (T): H 8.640 8.640 8.421 0.219 RESID 45 (S): N 119.635 119.635 120.957 -1.322 RESID 45 (S): HA 4.670 4.670 4.622 0.048 RESID 45 (S): C 174.304 174.304 175.587 -1.283 RESID 45 (S): CA 57.064 57.064 57.760 -0.696 RESID 45 (S): CB 65.275 65.275 64.770 0.505 RESID 45 (S): H 7.971 7.971 8.580 -0.609 RESID 46 (R): N 120.482 120.482 117.768 2.714 RESID 46 (R): HA 4.170 4.170 4.156 0.014 RESID 46 (R): C 176.486 176.486 176.976 -0.490 RESID 46 (R): CA 57.675 57.675 57.815 -0.140 RESID 46 (R): CB 30.019 30.019 30.174 -0.155 RESID 46 (R): H 8.491 8.491 8.311 0.180 RESID 47 (E): N 121.489 121.489 120.291 1.198 RESID 47 (E): HA 4.820 4.820 4.732 0.088 RESID 47 (E): C 173.926 173.926 175.142 -1.216 RESID 47 (E): CA 52.716 52.716 52.700 0.016 RESID 47 (E): CB 30.039 30.039 30.706 -0.667 RESID 47 (E): H 8.530 8.530 7.773 0.757 RESID 48 (P): HA 4.363 4.363 4.384 -0.021 RESID 48 (P): C 177.954 177.954 177.178 0.776 RESID 48 (P): CA 63.672 63.672 64.452 -0.780 RESID 48 (P): CB 31.798 31.798 32.072 -0.274 RESID 49 (G): N 110.220 110.220 107.099 3.121 RESID 49 (G): C 174.196 174.196 173.394 0.802 RESID 49 (G): CA 44.965 44.965 44.719 0.246 RESID 49 (G): H 8.660 8.660 8.718 -0.058 RESID 50 (W): N 120.527 120.527 119.807 0.720 RESID 50 (W): HA 5.098 5.098 5.090 0.008 RESID 50 (W): C 175.686 175.686 175.482 0.204 RESID 50 (W): CA 56.460 56.460 56.693 -0.233 RESID 50 (W): CB 31.745 31.745 31.605 0.140 RESID 50 (W): H 8.025 8.025 7.332 0.693 RESID 51 (L): N 123.575 123.575 119.554 4.021 RESID 51 (L): HA 4.966 4.966 5.069 -0.103 RESID 51 (L): C 175.162 175.162 175.626 -0.464 RESID 51 (L): CA 52.643 52.643 53.605 -0.962 RESID 51 (L): CB 44.214 44.214 45.262 -1.048 RESID 51 (L): H 9.635 9.635 9.031 0.604 RESID 52 (E): N 119.825 119.825 120.523 -0.698 RESID 52 (E): HA 5.180 5.180 5.472 -0.292 RESID 52 (E): C 175.082 175.082 175.957 -0.875 RESID 52 (E): CA 54.693 54.693 54.572 0.121 RESID 52 (E): CB 32.735 32.735 33.694 -0.959 RESID 52 (E): H 9.144 9.144 8.412 0.732 RESID 53 (G): N 106.528 106.528 110.414 -3.886 RESID 53 (G): C 170.278 170.278 172.661 -2.383 RESID 53 (G): CA 45.500 45.500 45.528 -0.028 RESID 53 (G): H 8.500 8.500 7.986 0.514 RESID 54 (T): N 115.540 115.540 117.593 -2.053 RESID 54 (T): HA 5.334 5.334 4.841 0.493 RESID 54 (T): C 173.549 173.549 173.365 0.184 RESID 54 (T): CA 61.186 61.186 63.325 -2.139 RESID 54 (T): CB 69.935 69.935 70.197 -0.262 RESID 54 (T): H 9.085 9.085 8.671 0.414 RESID 55 (L): N 128.613 128.613 129.128 -0.515 RESID 55 (L): HA 4.842 4.842 4.764 0.078 RESID 55 (L): C 176.045 176.045 176.164 -0.119 RESID 55 (L): CA 53.387 53.387 53.263 0.124 RESID 55 (L): CB 45.579 45.579 43.681 1.898 RESID 55 (L): H 9.368 9.368 8.392 0.976 RESID 56 (N): N 128.674 128.674 123.109 5.565 RESID 56 (N): HA 4.403 4.403 4.371 0.032 RESID 56 (N): C 175.457 175.457 175.668 -0.211 RESID 56 (N): CA 54.126 54.126 55.249 -1.123 RESID 56 (N): CB 37.291 37.291 37.270 0.021 RESID 56 (N): H 9.670 9.670 9.041 0.629 RESID 57 (G): N 102.683 102.683 107.209 -4.526 RESID 57 (G): C 173.175 173.175 172.574 0.601 RESID 57 (G): CA 45.263 45.263 45.252 0.011 RESID 57 (G): H 8.441 8.441 8.383 0.058 RESID 58 (K): N 122.749 122.749 121.705 1.044 RESID 58 (K): HA 4.621 4.621 4.631 -0.010 RESID 58 (K): C 173.237 173.237 175.055 -1.818 RESID 58 (K): CA 54.962 54.962 55.234 -0.272 RESID 58 (K): CB 34.303 34.303 35.090 -0.787 RESID 58 (K): H 7.847 7.847 7.752 0.095 RESID 59 (R): N 127.435 127.435 128.344 -0.909 RESID 59 (R): HA 5.417 5.417 5.457 -0.040 RESID 59 (R): C 176.486 176.486 175.695 0.791 RESID 59 (R): CA 54.079 54.079 55.384 -1.305 RESID 59 (R): CB 31.815 31.815 32.235 -0.420 RESID 59 (R): H 8.741 8.741 8.766 -0.025 RESID 60 (G): N 112.447 112.447 110.898 1.549 RESID 60 (G): C 170.709 170.709 172.415 -1.706 RESID 60 (G): CA 45.648 45.648 45.005 0.643 RESID 60 (G): H 8.745 8.745 7.986 0.759 RESID 61 (L): N 117.631 117.631 121.431 -3.800 RESID 61 (L): HA 5.330 5.330 4.378 0.952 RESID 61 (L): C 178.461 178.461 176.375 2.086 RESID 61 (L): CA 54.784 54.784 55.989 -1.205 RESID 61 (L): CB 44.075 44.075 42.134 1.941 RESID 61 (L): H 8.527 8.527 8.120 0.407 RESID 62 (I): N 121.463 121.463 123.877 -2.414 RESID 62 (I): HA 4.899 4.899 4.844 0.055 RESID 62 (I): C 172.776 172.776 173.710 -0.934 RESID 62 (I): CA 58.089 58.089 58.114 -0.025 RESID 62 (I): CB 43.821 43.821 40.275 3.546 RESID 62 (I): H 9.387 9.387 9.296 0.091 RESID 63 (P): HA 3.610 3.610 3.786 -0.176 RESID 63 (P): C 179.007 179.007 176.796 2.211 RESID 63 (P): CA 62.475 62.475 62.471 0.004 RESID 63 (P): CB 30.637 30.637 31.284 -0.647 RESID 64 (Q): N 124.254 124.254 125.604 -1.350 RESID 64 (Q): HA 3.624 3.624 3.788 -0.164 RESID 64 (Q): C 176.210 176.210 177.527 -1.317 RESID 64 (Q): CA 58.984 58.984 59.464 -0.480 RESID 64 (Q): CB 28.212 28.212 28.244 -0.032 RESID 64 (Q): H 8.045 8.045 8.471 -0.426 RESID 65 (N): N 111.289 111.289 115.817 -4.528 RESID 65 (N): HA 4.722 4.722 4.567 0.155 RESID 65 (N): C 175.720 175.720 176.656 -0.936 RESID 65 (N): CA 53.734 53.734 55.743 -2.009 RESID 65 (N): CB 36.735 36.735 38.115 -1.380 RESID 65 (N): H 8.543 8.543 8.357 0.186 RESID 66 (Y): N 118.333 118.333 116.476 1.857 RESID 66 (Y): HA 4.906 4.906 4.937 -0.031 RESID 66 (Y): C 175.641 175.641 175.132 0.509 RESID 66 (Y): CA 57.121 57.121 56.459 0.662 RESID 66 (Y): CB 37.682 37.682 38.541 -0.859 RESID 66 (Y): H 7.919 7.919 7.665 0.254 RESID 67 (V): N 108.796 108.796 110.331 -1.535 RESID 67 (V): HA 5.441 5.441 4.865 0.576 RESID 67 (V): C 173.714 173.714 174.738 -1.024 RESID 67 (V): CA 57.990 57.990 58.777 -0.787 RESID 67 (V): CB 35.467 35.467 34.939 0.528 RESID 67 (V): H 7.341 7.341 7.230 0.111 RESID 68 (K): N 120.974 120.974 122.405 -1.431 RESID 68 (K): HA 4.692 4.692 4.634 0.058 RESID 68 (K): C 175.962 175.962 175.589 0.373 RESID 68 (K): CA 54.108 54.108 54.442 -0.334 RESID 68 (K): CB 35.051 35.051 35.445 -0.394 RESID 68 (K): H 8.907 8.907 8.497 0.410 RESID 69 (L): N 126.343 126.343 127.708 -1.365 RESID 69 (L): HA 4.392 4.392 4.316 0.076 RESID 69 (L): C 176.293 176.293 177.186 -0.893 RESID 69 (L): CA 55.627 55.627 55.576 0.051 RESID 69 (L): CB 41.278 41.278 41.249 0.029 RESID 69 (L): H 8.791 8.791 8.636 0.155 N HA C CA CB H RESID 9 (S): ----- -0.050 ----- -1.160 -0.519 ----- RESID 10 (H): ----- 0.021 1.671 0.752 -1.178 ----- RESID 11 (M): -3.827 0.164 0.771 0.054 -0.759 -0.015 RESID 12 (I): 3.186 0.351 1.676 -0.911 1.764 -0.158 RESID 13 (R): 4.351 -0.220 -0.105 -0.572 -1.090 0.359 RESID 14 (S): 3.364 -0.075 -0.426 -0.144 0.354 0.247 RESID 15 (R): 1.184 0.134 -0.009 -0.408 -0.612 0.625 RESID 16 (K): -0.194 -0.104 0.340 -0.254 1.157 -0.024 RESID 17 (A): -4.367 0.129 -1.305 0.108 0.094 -0.451 RESID 18 (R): -0.708 0.704 1.296 -1.692 0.460 0.216 RESID 19 (A): -2.764 0.306 1.701 0.655 2.227 0.683 RESID 20 (V): 0.147 -0.012 -1.790 -1.106 0.047 0.908 RESID 21 (Y): 0.884 -0.009 -1.682 -0.223 1.959 -0.270 RESID 22 (P): ----- -0.269 0.273 -0.336 -0.554 ----- RESID 23 (C): -0.179 -0.183 0.488 0.949 0.049 0.067 RESID 24 (E): 6.604 0.022 0.114 -0.277 -0.516 -0.108 RESID 25 (A): -0.189 -0.232 0.319 0.537 1.937 0.014 RESID 26 (E): -4.287 0.176 -1.083 -1.909 0.830 -0.263 RESID 27 (H): -0.808 ----- 0.070 0.738 -0.284 -0.618 RESID 28 (S): ----- -0.030 -1.058 -0.138 -0.298 ----- RESID 29 (S): -1.060 -0.050 -0.159 -1.395 -0.491 -0.381 RESID 30 (E): 1.349 0.017 -1.018 -1.287 0.401 0.352 RESID 31 (L): -2.764 -0.107 0.473 0.538 -0.090 -0.400 RESID 32 (S): -2.381 0.217 -0.045 0.004 -0.275 -0.396 RESID 33 (F): -1.868 -0.074 0.398 -0.540 -1.288 0.221 RESID 34 (E): 1.296 -0.253 0.653 -0.574 -0.949 -0.189 RESID 35 (I): -2.203 -0.849 -0.240 1.888 0.758 -0.186 RESID 36 (G): -1.648 ----- -0.364 -0.119 ----- -0.459 RESID 37 (A): -1.878 -0.177 -1.601 0.623 0.515 0.041 RESID 38 (I): -3.750 0.359 -0.528 -1.192 0.578 -0.110 RESID 39 (F): -2.035 -0.398 -0.735 -0.652 0.546 0.126 RESID 40 (E): -2.825 0.001 -0.812 -1.609 0.551 0.226 RESID 41 (D): 3.531 -0.185 0.159 -1.089 -0.706 0.316 RESID 42 (V): 1.527 0.713 0.566 -0.811 0.770 1.028 RESID 43 (Q): -1.974 0.149 -0.034 -0.593 0.612 0.370 RESID 44 (T): -0.471 -0.214 -0.689 1.140 0.050 0.219 RESID 45 (S): -1.322 0.048 -1.283 -0.696 0.505 -0.609 RESID 46 (R): 2.714 0.014 -0.490 -0.140 -0.155 0.180 RESID 47 (E): 1.198 0.088 -1.216 0.016 -0.667 0.757 RESID 48 (P): ----- -0.021 0.776 -0.780 -0.274 ----- RESID 49 (G): 3.121 ----- 0.802 0.246 ----- -0.058 RESID 50 (W): 0.720 0.008 0.204 -0.233 0.140 0.693 RESID 51 (L): 4.021 -0.103 -0.464 -0.962 -1.048 0.604 RESID 52 (E): -0.698 -0.292 -0.875 0.121 -0.959 0.732 RESID 53 (G): -3.886 ----- -2.383 -0.028 ----- 0.514 RESID 54 (T): -2.053 0.493 0.184 -2.139 -0.262 0.414 RESID 55 (L): -0.515 0.078 -0.119 0.124 1.898 0.976 RESID 56 (N): 5.565 0.032 -0.211 -1.123 0.021 0.629 RESID 57 (G): -4.526 ----- 0.601 0.011 ----- 0.058 RESID 58 (K): 1.044 -0.010 -1.818 -0.272 -0.787 0.095 RESID 59 (R): -0.909 -0.040 0.791 -1.305 -0.420 -0.025 RESID 60 (G): 1.549 ----- -1.706 0.643 ----- 0.759 RESID 61 (L): -3.800 0.952 2.086 -1.205 1.941 0.407 RESID 62 (I): -2.414 0.055 -0.934 -0.025 3.546 0.091 RESID 63 (P): ----- -0.176 2.211 0.004 -0.647 ----- RESID 64 (Q): -1.350 -0.164 -1.317 -0.480 -0.032 -0.426 RESID 65 (N): -4.528 0.155 -0.936 -2.009 -1.380 0.186 RESID 66 (Y): 1.857 -0.031 0.509 0.662 -0.859 0.254 RESID 67 (V): -1.535 0.576 -1.024 -0.787 0.528 0.111 RESID 68 (K): -1.431 0.058 0.373 -0.334 -0.394 0.410 RESID 69 (L): -1.365 0.076 -0.893 0.051 0.029 0.155 DATA CS_STAT_INFO N RMS: 2.639 ppm Count: 56 Average Difference: 0.410 +/- 2.631 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 67 Average Difference: 0.002 +/- 0.331 ppm DATA CS_STAT_INFO C RMS: 1.017 ppm Count: 60 Average Difference: 0.164 +/- 1.012 ppm DATA CS_STAT_INFO CA RMS: 0.909 ppm Count: 62 Average Difference: 0.382 +/- 0.832 ppm DATA CS_STAT_INFO CB RMS: 1.000 ppm Count: 56 Average Difference: -0.121 +/- 1.002 ppm DATA CS_STAT_INFO HN RMS: 0.432 ppm Count: 56 Average Difference: -0.157 +/- 0.406 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (G): N 113.935 113.935 108.654 5.281 RESID 2 (G): CA 43.362 43.362 44.975 -1.613 RESID 2 (G): H 8.251 8.251 8.384 -0.133 RESID 9 (S): HA 4.375 4.375 4.666 -0.291 RESID 9 (S): CA 58.422 58.422 58.091 0.331 RESID 9 (S): CB 63.552 63.552 64.149 -0.597 RESID 10 (H): HA 4.622 4.622 4.211 0.411 RESID 10 (H): C 174.853 174.853 174.596 0.257 RESID 10 (H): CA 55.967 55.967 56.922 -0.955 RESID 10 (H): CB 30.242 30.242 29.128 1.114 RESID 11 (M): N 121.242 121.242 119.758 1.484 RESID 11 (M): HA 4.432 4.432 4.199 0.233 RESID 11 (M): C 175.804 175.804 175.094 0.710 RESID 11 (M): CA 55.487 55.487 55.654 -0.167 RESID 11 (M): CB 32.712 32.712 32.124 0.588 RESID 11 (M): H 8.210 8.210 8.662 -0.452 RESID 12 (I): N 122.708 122.708 119.127 3.581 RESID 12 (I): HA 4.173 4.173 4.130 0.043 RESID 12 (I): C 175.916 175.916 175.030 0.886 RESID 12 (I): CA 60.878 60.878 63.025 -2.147 RESID 12 (I): CB 38.534 38.534 36.621 1.913 RESID 12 (I): H 8.236 8.236 8.274 -0.038 RESID 13 (R): N 125.079 125.079 124.947 0.132 RESID 13 (R): HA 4.472 4.472 4.375 0.097 RESID 13 (R): C 175.573 175.573 174.949 0.624 RESID 13 (R): CA 55.645 55.645 55.525 0.120 RESID 13 (R): CB 31.256 31.256 30.830 0.426 RESID 13 (R): H 8.386 8.386 7.831 0.555 RESID 14 (S): N 117.250 117.250 120.774 -3.524 RESID 14 (S): HA 4.441 4.441 4.119 0.322 RESID 14 (S): C 174.090 174.090 173.150 0.940 RESID 14 (S): CA 58.062 58.062 59.852 -1.790 RESID 14 (S): CB 63.638 63.638 62.553 1.085 RESID 14 (S): H 8.386 8.386 9.011 -0.625 RESID 15 (R): N 123.266 123.266 122.553 0.713 RESID 15 (R): HA 4.651 4.651 4.512 0.139 RESID 15 (R): C 174.913 174.913 175.333 -0.420 RESID 15 (R): CA 54.960 54.960 54.922 0.038 RESID 15 (R): CB 31.574 31.574 33.349 -1.775 RESID 15 (R): H 8.721 8.721 8.378 0.343 RESID 16 (K): N 120.105 120.105 119.447 0.658 RESID 16 (K): HA 5.315 5.315 5.651 -0.336 RESID 16 (K): C 175.755 175.755 175.734 0.021 RESID 16 (K): CA 54.926 54.926 54.660 0.265 RESID 16 (K): CB 36.741 36.741 36.049 0.692 RESID 16 (K): H 8.406 8.406 8.458 -0.052 RESID 17 (A): N 118.564 118.564 122.151 -3.587 RESID 17 (A): HA 5.256 5.256 5.253 0.003 RESID 17 (A): C 173.884 173.884 175.301 -1.417 RESID 17 (A): CA 50.673 50.673 50.843 -0.169 RESID 17 (A): CB 23.580 23.580 23.494 0.086 RESID 17 (A): H 8.310 8.310 8.425 -0.115 RESID 18 (R): N 119.872 119.872 121.010 -1.138 RESID 18 (R): HA 5.755 5.755 4.830 0.925 RESID 18 (R): C 176.196 176.196 174.948 1.248 RESID 18 (R): CA 53.023 53.023 54.725 -1.702 RESID 18 (R): CB 34.603 34.603 33.905 0.698 RESID 18 (R): H 9.008 9.008 8.562 0.446 RESID 19 (A): N 127.577 127.577 131.094 -3.517 RESID 19 (A): HA 4.828 4.828 4.601 0.227 RESID 19 (A): C 178.887 178.887 177.598 1.289 RESID 19 (A): CA 53.215 53.215 52.287 0.928 RESID 19 (A): CB 21.164 21.164 19.209 1.955 RESID 19 (A): H 9.456 9.456 8.654 0.802 RESID 20 (V): N 120.989 120.989 122.563 -1.574 RESID 20 (V): HA 4.233 4.233 4.200 0.033 RESID 20 (V): C 173.478 173.478 175.599 -2.121 RESID 20 (V): CA 61.659 61.659 63.647 -1.988 RESID 20 (V): CB 32.406 32.406 31.981 0.425 RESID 20 (V): H 9.261 9.261 8.355 0.906 RESID 21 (Y): N 120.793 120.793 120.656 0.137 RESID 21 (Y): HA 4.917 4.917 4.901 0.016 RESID 21 (Y): C 171.768 171.768 173.574 -1.806 RESID 21 (Y): CA 54.783 54.783 54.944 -0.161 RESID 21 (Y): CB 41.028 41.028 38.553 2.475 RESID 21 (Y): H 7.740 7.740 7.834 -0.094 RESID 22 (P): HA 4.569 4.569 4.733 -0.164 RESID 22 (P): C 175.447 175.447 175.239 0.208 RESID 22 (P): CA 61.784 61.784 62.392 -0.607 RESID 22 (P): CB 32.301 32.301 33.443 -1.141 RESID 23 (C): N 117.584 117.584 118.500 -0.916 RESID 23 (C): HA 4.369 4.369 4.763 -0.394 RESID 23 (C): C 173.409 173.409 173.271 0.138 RESID 23 (C): CA 58.325 58.325 56.379 1.946 RESID 23 (C): CB 30.008 30.008 29.818 0.190 RESID 23 (C): H 8.265 8.265 8.458 -0.193 RESID 24 (E): N 131.184 131.184 123.477 7.707 RESID 24 (E): HA 4.539 4.539 4.601 -0.062 RESID 24 (E): C 174.814 174.814 174.673 0.141 RESID 24 (E): CA 54.416 54.416 55.201 -0.785 RESID 24 (E): CB 30.172 30.172 32.896 -2.724 RESID 24 (E): H 8.594 8.594 8.538 0.056 RESID 25 (A): N 128.937 128.937 123.005 5.932 RESID 25 (A): HA 4.180 4.180 4.752 -0.572 RESID 25 (A): C 178.154 178.154 177.528 0.626 RESID 25 (A): CA 52.809 52.809 51.568 1.241 RESID 25 (A): CB 20.779 20.779 19.707 1.072 RESID 25 (A): H 8.555 8.555 8.396 0.159 RESID 26 (E): N 119.582 119.582 123.128 -3.546 RESID 26 (E): HA 4.268 4.268 4.386 -0.118 RESID 26 (E): C 175.916 175.916 176.742 -0.826 RESID 26 (E): CA 56.345 56.345 57.154 -0.809 RESID 26 (E): CB 31.091 31.091 31.077 0.014 RESID 26 (E): H 8.613 8.613 8.875 -0.262 RESID 27 (H): N 115.533 115.533 116.954 -1.421 RESID 27 (H): C 175.986 175.986 173.872 2.114 RESID 27 (H): CA 54.711 54.711 56.282 -1.571 RESID 27 (H): CB 32.077 32.077 31.777 0.300 RESID 27 (H): H 7.418 7.418 7.892 -0.474 RESID 28 (S): HA 4.255 4.255 3.997 0.258 RESID 28 (S): C 174.619 174.619 173.868 0.751 RESID 28 (S): CA 60.985 60.985 59.401 1.584 RESID 28 (S): CB 62.890 62.890 62.599 0.291 RESID 29 (S): N 114.287 114.287 111.377 2.910 RESID 29 (S): HA 4.405 4.405 3.998 0.407 RESID 29 (S): C 174.305 174.305 174.002 0.303 RESID 29 (S): CA 58.564 58.564 59.574 -1.010 RESID 29 (S): CB 62.953 62.953 62.272 0.681 RESID 29 (S): H 8.207 8.207 8.087 0.120 RESID 30 (E): N 122.312 122.312 120.237 2.075 RESID 30 (E): HA 4.690 4.690 4.331 0.359 RESID 30 (E): C 175.373 175.373 176.821 -1.448 RESID 30 (E): CA 54.894 54.894 57.335 -2.441 RESID 30 (E): CB 31.495 31.495 30.431 1.064 RESID 30 (E): H 7.798 7.798 7.650 0.148 RESID 31 (L): N 118.829 118.829 123.847 -5.018 RESID 31 (L): HA 4.686 4.686 4.731 -0.045 RESID 31 (L): C 177.013 177.013 176.250 0.763 RESID 31 (L): CA 54.627 54.627 53.813 0.814 RESID 31 (L): CB 43.640 43.640 43.648 -0.008 RESID 31 (L): H 8.084 8.084 8.685 -0.601 RESID 32 (S): N 115.422 115.422 118.388 -2.966 RESID 32 (S): HA 4.863 4.863 4.663 0.200 RESID 32 (S): C 173.966 173.966 174.176 -0.210 RESID 32 (S): CA 57.745 57.745 57.877 -0.133 RESID 32 (S): CB 64.735 64.735 63.783 0.952 RESID 32 (S): H 8.054 8.054 8.776 -0.722 RESID 33 (F): N 116.920 116.920 120.700 -3.780 RESID 33 (F): HA 4.889 4.889 5.050 -0.161 RESID 33 (F): C 173.660 173.660 173.386 0.274 RESID 33 (F): CA 56.261 56.261 56.722 -0.461 RESID 33 (F): CB 39.272 39.272 40.806 -1.534 RESID 33 (F): H 8.697 8.697 8.541 0.156 RESID 34 (E): N 119.852 119.852 119.936 -0.084 RESID 34 (E): HA 4.622 4.622 4.851 -0.229 RESID 34 (E): C 176.044 176.044 176.244 -0.200 RESID 34 (E): CA 53.759 53.759 54.037 -0.278 RESID 34 (E): CB 31.878 31.878 32.606 -0.728 RESID 34 (E): H 8.616 8.616 8.739 -0.123 RESID 35 (I): N 118.386 118.386 120.928 -2.542 RESID 35 (I): HA 3.173 3.173 3.809 -0.636 RESID 35 (I): C 177.205 177.205 177.509 -0.304 RESID 35 (I): CA 64.926 64.926 63.371 1.555 RESID 35 (I): CB 38.013 38.013 36.944 1.069 RESID 35 (I): H 8.428 8.428 8.651 -0.223 RESID 36 (G): N 114.528 114.528 116.413 -1.885 RESID 36 (G): C 173.669 173.669 174.104 -0.435 RESID 36 (G): CA 44.601 44.601 44.640 -0.039 RESID 36 (G): H 8.568 8.568 8.876 -0.308 RESID 37 (A): N 123.910 123.910 125.741 -1.831 RESID 37 (A): HA 3.975 3.975 4.072 -0.097 RESID 37 (A): C 175.106 175.106 176.830 -1.724 RESID 37 (A): CA 53.061 53.061 52.620 0.441 RESID 37 (A): CB 19.337 19.337 18.776 0.561 RESID 37 (A): H 7.564 7.564 7.631 -0.067 RESID 38 (I): N 120.298 120.298 124.051 -3.753 RESID 38 (I): HA 4.867 4.867 4.587 0.280 RESID 38 (I): C 174.910 174.910 175.210 -0.300 RESID 38 (I): CA 58.050 58.050 59.272 -1.222 RESID 38 (I): CB 38.080 38.080 37.729 0.351 RESID 38 (I): H 7.843 7.843 7.785 0.058 RESID 39 (F): N 124.481 124.481 125.666 -1.185 RESID 39 (F): HA 4.889 4.889 5.140 -0.251 RESID 39 (F): C 175.106 175.106 175.269 -0.163 RESID 39 (F): CA 55.542 55.542 56.093 -0.551 RESID 39 (F): CB 42.173 42.173 41.840 0.333 RESID 39 (F): H 8.884 8.884 8.321 0.563 RESID 40 (E): N 117.747 117.747 121.148 -3.401 RESID 40 (E): HA 4.788 4.788 4.862 -0.074 RESID 40 (E): C 175.797 175.797 176.958 -1.161 RESID 40 (E): CA 53.945 53.945 54.670 -0.725 RESID 40 (E): CB 32.928 32.928 31.963 0.965 RESID 40 (E): H 9.047 9.047 8.424 0.623 RESID 41 (D): N 120.461 120.461 121.376 -0.915 RESID 41 (D): HA 4.331 4.331 4.338 -0.007 RESID 41 (D): C 175.720 175.720 175.647 0.073 RESID 41 (D): CA 54.842 54.842 55.085 -0.243 RESID 41 (D): CB 39.241 39.241 40.344 -1.103 RESID 41 (D): H 8.875 8.875 8.435 0.440 RESID 42 (V): N 120.471 120.471 119.323 1.148 RESID 42 (V): HA 4.788 4.788 4.133 0.655 RESID 42 (V): C 176.652 176.652 175.868 0.784 RESID 42 (V): CA 62.583 62.583 64.210 -1.627 RESID 42 (V): CB 31.408 31.408 31.788 -0.380 RESID 42 (V): H 8.932 8.932 7.645 1.287 RESID 43 (Q): N 124.450 124.450 126.800 -2.350 RESID 43 (Q): HA 4.859 4.859 4.816 0.043 RESID 43 (Q): C 174.928 174.928 174.810 0.118 RESID 43 (Q): CA 53.436 53.436 54.009 -0.573 RESID 43 (Q): CB 33.482 33.482 32.587 0.895 RESID 43 (Q): H 9.057 9.057 9.144 -0.087 RESID 44 (T): N 116.345 116.345 117.603 -1.258 RESID 44 (T): HA 4.149 4.149 4.375 -0.226 RESID 44 (T): C 174.138 174.138 174.515 -0.377 RESID 44 (T): CA 64.288 64.288 62.747 1.541 RESID 44 (T): CB 69.164 69.164 69.122 0.042 RESID 44 (T): H 8.640 8.640 8.481 0.159 RESID 45 (S): N 119.635 119.635 121.568 -1.933 RESID 45 (S): HA 4.670 4.670 4.428 0.242 RESID 45 (S): C 174.304 174.304 176.020 -1.716 RESID 45 (S): CA 57.064 57.064 57.954 -0.890 RESID 45 (S): CB 65.275 65.275 64.849 0.426 RESID 45 (S): H 7.971 7.971 8.197 -0.226 RESID 46 (R): N 120.482 120.482 123.850 -3.368 RESID 46 (R): HA 4.170 4.170 4.187 -0.017 RESID 46 (R): C 176.486 176.486 176.551 -0.065 RESID 46 (R): CA 57.675 57.675 57.510 0.165 RESID 46 (R): CB 30.019 30.019 29.793 0.226 RESID 46 (R): H 8.491 8.491 8.834 -0.343 RESID 47 (E): N 121.489 121.489 122.434 -0.945 RESID 47 (E): HA 4.820 4.820 4.702 0.118 RESID 47 (E): C 173.926 173.926 174.624 -0.698 RESID 47 (E): CA 52.716 52.716 53.783 -1.067 RESID 47 (E): CB 30.039 30.039 29.401 0.638 RESID 47 (E): H 8.530 8.530 7.782 0.748 RESID 48 (P): HA 4.363 4.363 4.320 0.043 RESID 48 (P): C 177.954 177.954 176.996 0.958 RESID 48 (P): CA 63.672 63.672 64.006 -0.334 RESID 48 (P): CB 31.798 31.798 31.460 0.338 RESID 49 (G): N 110.220 110.220 110.643 -0.423 RESID 49 (G): C 174.196 174.196 173.631 0.565 RESID 49 (G): CA 44.965 44.965 44.614 0.351 RESID 49 (G): H 8.660 8.660 8.586 0.074 RESID 50 (W): N 120.527 120.527 121.779 -1.252 RESID 50 (W): HA 5.098 5.098 5.439 -0.341 RESID 50 (W): C 175.686 175.686 175.507 0.179 RESID 50 (W): CA 56.460 56.460 56.392 0.068 RESID 50 (W): CB 31.745 31.745 31.341 0.404 RESID 50 (W): H 8.025 8.025 7.762 0.263 RESID 51 (L): N 123.575 123.575 120.575 3.000 RESID 51 (L): HA 4.966 4.966 5.106 -0.140 RESID 51 (L): C 175.162 175.162 175.737 -0.575 RESID 51 (L): CA 52.643 52.643 53.302 -0.659 RESID 51 (L): CB 44.214 44.214 46.107 -1.893 RESID 51 (L): H 9.635 9.635 9.063 0.572 RESID 52 (E): N 119.825 119.825 119.772 0.053 RESID 52 (E): HA 5.180 5.180 5.545 -0.365 RESID 52 (E): C 175.082 175.082 175.925 -0.843 RESID 52 (E): CA 54.693 54.693 54.821 -0.128 RESID 52 (E): CB 32.735 32.735 33.062 -0.327 RESID 52 (E): H 9.144 9.144 8.868 0.276 RESID 53 (G): N 106.528 106.528 111.564 -5.036 RESID 53 (G): C 170.278 170.278 173.123 -2.845 RESID 53 (G): CA 45.500 45.500 44.538 0.961 RESID 53 (G): H 8.500 8.500 8.108 0.392 RESID 54 (T): N 115.540 115.540 118.682 -3.142 RESID 54 (T): HA 5.334 5.334 4.650 0.684 RESID 54 (T): C 173.549 173.549 173.238 0.311 RESID 54 (T): CA 61.186 61.186 62.994 -1.808 RESID 54 (T): CB 69.935 69.935 69.553 0.382 RESID 54 (T): H 9.085 9.085 8.671 0.414 RESID 55 (L): N 128.613 128.613 130.039 -1.426 RESID 55 (L): HA 4.842 4.842 4.746 0.096 RESID 55 (L): C 176.045 176.045 175.356 0.689 RESID 55 (L): CA 53.387 53.387 54.095 -0.708 RESID 55 (L): CB 45.579 45.579 45.005 0.574 RESID 55 (L): H 9.368 9.368 8.696 0.672 RESID 56 (N): N 128.674 128.674 123.892 4.782 RESID 56 (N): HA 4.403 4.403 4.444 -0.041 RESID 56 (N): C 175.457 175.457 175.432 0.025 RESID 56 (N): CA 54.126 54.126 54.068 0.058 RESID 56 (N): CB 37.291 37.291 37.691 -0.400 RESID 56 (N): H 9.670 9.670 9.288 0.382 RESID 57 (G): N 102.683 102.683 103.083 -0.400 RESID 57 (G): C 173.175 173.175 173.559 -0.384 RESID 57 (G): CA 45.263 45.263 45.197 0.066 RESID 57 (G): H 8.441 8.441 8.431 0.010 RESID 58 (K): N 122.749 122.749 121.045 1.704 RESID 58 (K): HA 4.621 4.621 4.575 0.046 RESID 58 (K): C 173.237 173.237 175.002 -1.765 RESID 58 (K): CA 54.962 54.962 55.092 -0.130 RESID 58 (K): CB 34.303 34.303 34.843 -0.540 RESID 58 (K): H 7.847 7.847 7.602 0.245 RESID 59 (R): N 127.435 127.435 128.272 -0.837 RESID 59 (R): HA 5.417 5.417 5.499 -0.082 RESID 59 (R): C 176.486 176.486 175.603 0.883 RESID 59 (R): CA 54.079 54.079 55.260 -1.181 RESID 59 (R): CB 31.815 31.815 32.204 -0.389 RESID 59 (R): H 8.741 8.741 8.697 0.044 RESID 60 (G): N 112.447 112.447 110.503 1.944 RESID 60 (G): C 170.709 170.709 172.565 -1.856 RESID 60 (G): CA 45.648 45.648 44.865 0.783 RESID 60 (G): H 8.745 8.745 7.966 0.779 RESID 61 (L): N 117.631 117.631 121.809 -4.178 RESID 61 (L): HA 5.330 5.330 5.013 0.317 RESID 61 (L): C 178.461 178.461 176.644 1.817 RESID 61 (L): CA 54.784 54.784 55.372 -0.588 RESID 61 (L): CB 44.075 44.075 42.467 1.608 RESID 61 (L): H 8.527 8.527 8.040 0.487 RESID 62 (I): N 121.463 121.463 124.146 -2.683 RESID 62 (I): HA 4.899 4.899 4.814 0.085 RESID 62 (I): C 172.776 172.776 173.709 -0.933 RESID 62 (I): CA 58.089 58.089 58.085 0.004 RESID 62 (I): CB 43.821 43.821 40.373 3.448 RESID 62 (I): H 9.387 9.387 9.161 0.226 RESID 63 (P): HA 3.610 3.610 3.876 -0.266 RESID 63 (P): C 179.007 179.007 176.726 2.281 RESID 63 (P): CA 62.475 62.475 62.458 0.017 RESID 63 (P): CB 30.637 30.637 31.149 -0.512 RESID 64 (Q): N 124.254 124.254 125.947 -1.693 RESID 64 (Q): HA 3.624 3.624 3.879 -0.255 RESID 64 (Q): C 176.210 176.210 177.701 -1.491 RESID 64 (Q): CA 58.984 58.984 59.233 -0.248 RESID 64 (Q): CB 28.212 28.212 28.713 -0.501 RESID 64 (Q): H 8.045 8.045 8.192 -0.147 RESID 65 (N): N 111.289 111.289 116.603 -5.314 RESID 65 (N): HA 4.722 4.722 4.623 0.099 RESID 65 (N): C 175.720 175.720 176.543 -0.823 RESID 65 (N): CA 53.734 53.734 55.796 -2.062 RESID 65 (N): CB 36.735 36.735 38.430 -1.695 RESID 65 (N): H 8.543 8.543 8.629 -0.086 RESID 66 (Y): N 118.333 118.333 116.318 2.015 RESID 66 (Y): HA 4.906 4.906 4.826 0.080 RESID 66 (Y): C 175.641 175.641 175.421 0.220 RESID 66 (Y): CA 57.121 57.121 57.279 -0.158 RESID 66 (Y): CB 37.682 37.682 38.633 -0.951 RESID 66 (Y): H 7.919 7.919 7.740 0.179 RESID 67 (V): N 108.796 108.796 111.718 -2.922 RESID 67 (V): HA 5.441 5.441 4.882 0.559 RESID 67 (V): C 173.714 173.714 174.872 -1.158 RESID 67 (V): CA 57.990 57.990 58.699 -0.709 RESID 67 (V): CB 35.467 35.467 35.523 -0.056 RESID 67 (V): H 7.341 7.341 7.304 0.037 RESID 68 (K): N 120.974 120.974 122.694 -1.720 RESID 68 (K): HA 4.692 4.692 4.593 0.099 RESID 68 (K): C 175.962 175.962 175.582 0.380 RESID 68 (K): CA 54.108 54.108 54.452 -0.344 RESID 68 (K): CB 35.051 35.051 34.423 0.628 RESID 68 (K): H 8.907 8.907 8.319 0.588 RESID 69 (L): N 126.343 126.343 127.816 -1.473 RESID 69 (L): HA 4.392 4.392 4.446 -0.054 RESID 69 (L): C 176.293 176.293 176.937 -0.644 RESID 69 (L): CA 55.627 55.627 55.100 0.527 RESID 69 (L): CB 41.278 41.278 41.327 -0.049 RESID 69 (L): H 8.791 8.791 8.730 0.061 N HA C CA CB H RESID 9 (S): ----- -0.291 ----- 0.331 -0.597 ----- RESID 10 (H): ----- 0.411 0.257 -0.955 1.114 ----- RESID 11 (M): 1.484 0.233 0.710 -0.167 0.588 -0.452 RESID 12 (I): 3.581 0.043 0.886 -2.147 1.913 -0.038 RESID 13 (R): 0.132 0.097 0.624 0.120 0.426 0.555 RESID 14 (S): -3.524 0.322 0.940 -1.790 1.085 -0.625 RESID 15 (R): 0.713 0.139 -0.420 0.038 -1.775 0.343 RESID 16 (K): 0.658 -0.336 0.021 0.265 0.692 -0.052 RESID 17 (A): -3.587 0.003 -1.417 -0.169 0.086 -0.115 RESID 18 (R): -1.138 0.925 1.248 -1.702 0.698 0.446 RESID 19 (A): -3.517 0.227 1.289 0.928 1.955 0.802 RESID 20 (V): -1.574 0.033 -2.121 -1.988 0.425 0.906 RESID 21 (Y): 0.137 0.016 -1.806 -0.161 2.475 -0.094 RESID 22 (P): ----- -0.164 0.208 -0.607 -1.141 ----- RESID 23 (C): -0.916 -0.394 0.138 1.946 0.190 -0.193 RESID 24 (E): 7.707 -0.062 0.141 -0.785 -2.724 0.056 RESID 25 (A): 5.932 -0.572 0.626 1.241 1.072 0.159 RESID 26 (E): -3.546 -0.118 -0.826 -0.809 0.014 -0.262 RESID 27 (H): -1.421 ----- 2.114 -1.571 0.300 -0.474 RESID 28 (S): ----- 0.258 0.751 1.584 0.291 ----- RESID 29 (S): 2.910 0.407 0.303 -1.010 0.681 0.120 RESID 30 (E): 2.075 0.359 -1.448 -2.441 1.064 0.148 RESID 31 (L): -5.018 -0.045 0.763 0.814 -0.008 -0.601 RESID 32 (S): -2.966 0.200 -0.210 -0.133 0.952 -0.722 RESID 33 (F): -3.780 -0.161 0.274 -0.461 -1.534 0.156 RESID 34 (E): -0.084 -0.229 -0.200 -0.278 -0.728 -0.123 RESID 35 (I): -2.542 -0.636 -0.304 1.555 1.069 -0.223 RESID 36 (G): -1.885 ----- -0.435 -0.039 ----- -0.308 RESID 37 (A): -1.831 -0.097 -1.724 0.441 0.561 -0.067 RESID 38 (I): -3.753 0.280 -0.300 -1.222 0.351 0.058 RESID 39 (F): -1.185 -0.251 -0.163 -0.551 0.333 0.563 RESID 40 (E): -3.401 -0.074 -1.161 -0.725 0.965 0.623 RESID 41 (D): -0.915 -0.007 0.073 -0.243 -1.103 0.440 RESID 42 (V): 1.148 0.655 0.784 -1.627 -0.380 1.287 RESID 43 (Q): -2.350 0.043 0.118 -0.573 0.895 -0.087 RESID 44 (T): -1.258 -0.226 -0.377 1.541 0.042 0.159 RESID 45 (S): -1.933 0.242 -1.716 -0.890 0.426 -0.226 RESID 46 (R): -3.368 -0.017 -0.065 0.165 0.226 -0.343 RESID 47 (E): -0.945 0.118 -0.698 -1.067 0.638 0.748 RESID 48 (P): ----- 0.043 0.958 -0.334 0.338 ----- RESID 49 (G): -0.423 ----- 0.565 0.351 ----- 0.074 RESID 50 (W): -1.252 -0.341 0.179 0.068 0.404 0.263 RESID 51 (L): 3.000 -0.140 -0.575 -0.659 -1.893 0.572 RESID 52 (E): 0.053 -0.365 -0.843 -0.128 -0.327 0.276 RESID 53 (G): -5.036 ----- -2.845 0.961 ----- 0.392 RESID 54 (T): -3.142 0.684 0.311 -1.808 0.382 0.414 RESID 55 (L): -1.426 0.096 0.689 -0.708 0.574 0.672 RESID 56 (N): 4.782 -0.041 0.025 0.058 -0.400 0.382 RESID 57 (G): -0.400 ----- -0.384 0.066 ----- 0.010 RESID 58 (K): 1.704 0.046 -1.765 -0.130 -0.540 0.245 RESID 59 (R): -0.837 -0.082 0.883 -1.181 -0.389 0.044 RESID 60 (G): 1.944 ----- -1.856 0.783 ----- 0.779 RESID 61 (L): -4.178 0.317 1.817 -0.588 1.608 0.487 RESID 62 (I): -2.683 0.085 -0.933 0.004 3.448 0.226 RESID 63 (P): ----- -0.266 2.281 0.017 -0.512 ----- RESID 64 (Q): -1.693 -0.255 -1.491 -0.248 -0.501 -0.147 RESID 65 (N): -5.314 0.099 -0.823 -2.062 -1.695 -0.086 RESID 66 (Y): 2.015 0.080 0.220 -0.158 -0.951 0.179 RESID 67 (V): -2.922 0.559 -1.158 -0.709 -0.056 0.037 RESID 68 (K): -1.720 0.099 0.380 -0.344 0.628 0.588 RESID 69 (L): -1.473 -0.054 -0.644 0.527 -0.049 0.061 DATA CS_STAT_INFO N RMS: 2.909 ppm Count: 56 Average Difference: 0.780 +/- 2.828 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 67 Average Difference: -0.022 +/- 0.342 ppm DATA CS_STAT_INFO C RMS: 1.053 ppm Count: 60 Average Difference: 0.136 +/- 1.053 ppm DATA CS_STAT_INFO CA RMS: 1.020 ppm Count: 62 Average Difference: 0.338 +/- 0.970 ppm DATA CS_STAT_INFO CB RMS: 1.088 ppm Count: 56 Average Difference: -0.207 +/- 1.078 ppm DATA CS_STAT_INFO HN RMS: 0.428 ppm Count: 56 Average Difference: -0.141 +/- 0.408 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (G): N 113.935 113.935 113.370 0.565 RESID 2 (G): CA 43.362 43.362 44.778 -1.416 RESID 2 (G): H 8.251 8.251 8.638 -0.387 RESID 9 (S): HA 4.375 4.375 4.276 0.099 RESID 9 (S): CA 58.422 58.422 58.075 0.347 RESID 9 (S): CB 63.552 63.552 64.365 -0.813 RESID 10 (H): HA 4.622 4.622 4.358 0.264 RESID 10 (H): C 174.853 174.853 174.014 0.839 RESID 10 (H): CA 55.967 55.967 56.318 -0.351 RESID 10 (H): CB 30.242 30.242 27.347 2.895 RESID 11 (M): N 121.242 121.242 122.705 -1.463 RESID 11 (M): HA 4.432 4.432 4.673 -0.241 RESID 11 (M): C 175.804 175.804 176.001 -0.197 RESID 11 (M): CA 55.487 55.487 53.834 1.653 RESID 11 (M): CB 32.712 32.712 33.512 -0.800 RESID 11 (M): H 8.210 8.210 7.734 0.476 RESID 12 (I): N 122.708 122.708 121.022 1.686 RESID 12 (I): HA 4.173 4.173 3.760 0.413 RESID 12 (I): C 175.916 175.916 174.863 1.053 RESID 12 (I): CA 60.878 60.878 62.447 -1.569 RESID 12 (I): CB 38.534 38.534 36.135 2.399 RESID 12 (I): H 8.236 8.236 8.703 -0.467 RESID 13 (R): N 125.079 125.079 122.116 2.963 RESID 13 (R): HA 4.472 4.472 4.567 -0.095 RESID 13 (R): C 175.573 175.573 174.837 0.736 RESID 13 (R): CA 55.645 55.645 55.025 0.620 RESID 13 (R): CB 31.256 31.256 31.813 -0.557 RESID 13 (R): H 8.386 8.386 7.923 0.463 RESID 14 (S): N 117.250 117.250 115.902 1.348 RESID 14 (S): HA 4.441 4.441 4.317 0.124 RESID 14 (S): C 174.090 174.090 173.525 0.565 RESID 14 (S): CA 58.062 58.062 58.694 -0.632 RESID 14 (S): CB 63.638 63.638 63.404 0.234 RESID 14 (S): H 8.386 8.386 8.448 -0.062 RESID 15 (R): N 123.266 123.266 123.694 -0.428 RESID 15 (R): HA 4.651 4.651 4.600 0.051 RESID 15 (R): C 174.913 174.913 175.136 -0.223 RESID 15 (R): CA 54.960 54.960 54.493 0.467 RESID 15 (R): CB 31.574 31.574 34.248 -2.674 RESID 15 (R): H 8.721 8.721 8.247 0.474 RESID 16 (K): N 120.105 120.105 118.821 1.284 RESID 16 (K): HA 5.315 5.315 4.985 0.330 RESID 16 (K): C 175.755 175.755 175.674 0.081 RESID 16 (K): CA 54.926 54.926 55.088 -0.162 RESID 16 (K): CB 36.741 36.741 35.104 1.637 RESID 16 (K): H 8.406 8.406 8.176 0.230 RESID 17 (A): N 118.564 118.564 120.110 -1.546 RESID 17 (A): HA 5.256 5.256 5.203 0.053 RESID 17 (A): C 173.884 173.884 175.316 -1.432 RESID 17 (A): CA 50.673 50.673 51.039 -0.366 RESID 17 (A): CB 23.580 23.580 23.381 0.199 RESID 17 (A): H 8.310 8.310 8.448 -0.138 RESID 18 (R): N 119.872 119.872 120.892 -1.020 RESID 18 (R): HA 5.755 5.755 5.112 0.643 RESID 18 (R): C 176.196 176.196 175.072 1.124 RESID 18 (R): CA 53.023 53.023 54.533 -1.510 RESID 18 (R): CB 34.603 34.603 34.158 0.445 RESID 18 (R): H 9.008 9.008 8.493 0.515 RESID 19 (A): N 127.577 127.577 130.913 -3.336 RESID 19 (A): HA 4.828 4.828 4.594 0.234 RESID 19 (A): C 178.887 178.887 177.432 1.455 RESID 19 (A): CA 53.215 53.215 52.515 0.700 RESID 19 (A): CB 21.164 21.164 19.198 1.966 RESID 19 (A): H 9.456 9.456 8.799 0.657 RESID 20 (V): N 120.989 120.989 121.715 -0.726 RESID 20 (V): HA 4.233 4.233 4.236 -0.003 RESID 20 (V): C 173.478 173.478 175.281 -1.803 RESID 20 (V): CA 61.659 61.659 62.932 -1.273 RESID 20 (V): CB 32.406 32.406 32.127 0.279 RESID 20 (V): H 9.261 9.261 8.479 0.782 RESID 21 (Y): N 120.793 120.793 120.719 0.074 RESID 21 (Y): HA 4.917 4.917 4.877 0.040 RESID 21 (Y): C 171.768 171.768 173.831 -2.063 RESID 21 (Y): CA 54.783 54.783 55.375 -0.592 RESID 21 (Y): CB 41.028 41.028 39.135 1.893 RESID 21 (Y): H 7.740 7.740 8.089 -0.349 RESID 22 (P): HA 4.569 4.569 4.491 0.078 RESID 22 (P): C 175.447 175.447 175.390 0.057 RESID 22 (P): CA 61.784 61.784 62.473 -0.689 RESID 22 (P): CB 32.301 32.301 33.349 -1.048 RESID 23 (C): N 117.584 117.584 118.041 -0.457 RESID 23 (C): HA 4.369 4.369 4.521 -0.152 RESID 23 (C): C 173.409 173.409 173.938 -0.529 RESID 23 (C): CA 58.325 58.325 58.304 0.021 RESID 23 (C): CB 30.008 30.008 29.536 0.472 RESID 23 (C): H 8.265 8.265 8.453 -0.188 RESID 24 (E): N 131.184 131.184 127.069 4.115 RESID 24 (E): HA 4.539 4.539 4.268 0.271 RESID 24 (E): C 174.814 174.814 175.134 -0.320 RESID 24 (E): CA 54.416 54.416 55.636 -1.220 RESID 24 (E): CB 30.172 30.172 28.994 1.178 RESID 24 (E): H 8.594 8.594 8.762 -0.169 RESID 25 (A): N 128.937 128.937 127.839 1.098 RESID 25 (A): HA 4.180 4.180 4.425 -0.245 RESID 25 (A): C 178.154 178.154 177.293 0.861 RESID 25 (A): CA 52.809 52.809 52.379 0.430 RESID 25 (A): CB 20.779 20.779 19.547 1.232 RESID 25 (A): H 8.555 8.555 7.642 0.913 RESID 26 (E): N 119.582 119.582 122.510 -2.928 RESID 26 (E): HA 4.268 4.268 4.183 0.085 RESID 26 (E): C 175.916 175.916 175.930 -0.014 RESID 26 (E): CA 56.345 56.345 56.163 0.182 RESID 26 (E): CB 31.091 31.091 30.018 1.073 RESID 26 (E): H 8.613 8.613 8.649 -0.036 RESID 27 (H): N 115.533 115.533 118.803 -3.270 RESID 27 (H): C 175.986 175.986 175.337 0.649 RESID 27 (H): CA 54.711 54.711 55.546 -0.835 RESID 27 (H): CB 32.077 32.077 30.787 1.290 RESID 27 (H): H 7.418 7.418 7.817 -0.399 RESID 28 (S): HA 4.255 4.255 4.289 -0.034 RESID 28 (S): C 174.619 174.619 175.539 -0.920 RESID 28 (S): CA 60.985 60.985 60.266 0.719 RESID 28 (S): CB 62.890 62.890 63.530 -0.640 RESID 29 (S): N 114.287 114.287 116.411 -2.124 RESID 29 (S): HA 4.405 4.405 4.274 0.131 RESID 29 (S): C 174.305 174.305 174.880 -0.575 RESID 29 (S): CA 58.564 58.564 59.848 -1.284 RESID 29 (S): CB 62.953 62.953 63.416 -0.463 RESID 29 (S): H 8.207 8.207 8.056 0.151 RESID 30 (E): N 122.312 122.312 120.316 1.996 RESID 30 (E): HA 4.690 4.690 4.658 0.032 RESID 30 (E): C 175.373 175.373 176.108 -0.735 RESID 30 (E): CA 54.894 54.894 56.268 -1.374 RESID 30 (E): CB 31.495 31.495 30.680 0.815 RESID 30 (E): H 7.798 7.798 7.935 -0.137 RESID 31 (L): N 118.829 118.829 125.724 -6.895 RESID 31 (L): HA 4.686 4.686 4.695 -0.009 RESID 31 (L): C 177.013 177.013 176.756 0.257 RESID 31 (L): CA 54.627 54.627 54.700 -0.073 RESID 31 (L): CB 43.640 43.640 43.618 0.022 RESID 31 (L): H 8.084 8.084 8.840 -0.756 RESID 32 (S): N 115.422 115.422 117.956 -2.534 RESID 32 (S): HA 4.863 4.863 5.338 -0.475 RESID 32 (S): C 173.966 173.966 174.383 -0.417 RESID 32 (S): CA 57.745 57.745 58.166 -0.421 RESID 32 (S): CB 64.735 64.735 63.926 0.809 RESID 32 (S): H 8.054 8.054 8.615 -0.561 RESID 33 (F): N 116.920 116.920 120.988 -4.068 RESID 33 (F): HA 4.889 4.889 5.059 -0.170 RESID 33 (F): C 173.660 173.660 172.828 0.832 RESID 33 (F): CA 56.261 56.261 56.981 -0.720 RESID 33 (F): CB 39.272 39.272 41.487 -2.215 RESID 33 (F): H 8.697 8.697 8.697 -0.000 RESID 34 (E): N 119.852 119.852 118.604 1.248 RESID 34 (E): HA 4.622 4.622 4.828 -0.206 RESID 34 (E): C 176.044 176.044 175.730 0.314 RESID 34 (E): CA 53.759 53.759 54.120 -0.361 RESID 34 (E): CB 31.878 31.878 33.692 -1.814 RESID 34 (E): H 8.616 8.616 8.724 -0.108 RESID 35 (I): N 118.386 118.386 121.286 -2.900 RESID 35 (I): HA 3.173 3.173 3.918 -0.745 RESID 35 (I): C 177.205 177.205 177.537 -0.332 RESID 35 (I): CA 64.926 64.926 63.302 1.624 RESID 35 (I): CB 38.013 38.013 36.617 1.395 RESID 35 (I): H 8.428 8.428 8.695 -0.267 RESID 36 (G): N 114.528 114.528 115.915 -1.387 RESID 36 (G): C 173.669 173.669 173.883 -0.214 RESID 36 (G): CA 44.601 44.601 44.665 -0.064 RESID 36 (G): H 8.568 8.568 8.574 -0.006 RESID 37 (A): N 123.910 123.910 125.347 -1.437 RESID 37 (A): HA 3.975 3.975 4.227 -0.252 RESID 37 (A): C 175.106 175.106 176.445 -1.339 RESID 37 (A): CA 53.061 53.061 51.906 1.155 RESID 37 (A): CB 19.337 19.337 18.783 0.554 RESID 37 (A): H 7.564 7.564 7.742 -0.178 RESID 38 (I): N 120.298 120.298 124.565 -4.267 RESID 38 (I): HA 4.867 4.867 4.518 0.349 RESID 38 (I): C 174.910 174.910 175.405 -0.495 RESID 38 (I): CA 58.050 58.050 59.199 -1.149 RESID 38 (I): CB 38.080 38.080 36.949 1.131 RESID 38 (I): H 7.843 7.843 7.939 -0.096 RESID 39 (F): N 124.481 124.481 127.224 -2.743 RESID 39 (F): HA 4.889 4.889 5.199 -0.310 RESID 39 (F): C 175.106 175.106 175.810 -0.704 RESID 39 (F): CA 55.542 55.542 56.061 -0.519 RESID 39 (F): CB 42.173 42.173 41.978 0.195 RESID 39 (F): H 8.884 8.884 8.631 0.253 RESID 40 (E): N 117.747 117.747 118.785 -1.038 RESID 40 (E): HA 4.788 4.788 4.738 0.050 RESID 40 (E): C 175.797 175.797 175.907 -0.110 RESID 40 (E): CA 53.945 53.945 55.507 -1.562 RESID 40 (E): CB 32.928 32.928 33.843 -0.915 RESID 40 (E): H 9.047 9.047 8.543 0.504 RESID 41 (D): N 120.461 120.461 120.309 0.152 RESID 41 (D): HA 4.331 4.331 4.188 0.143 RESID 41 (D): C 175.720 175.720 175.326 0.394 RESID 41 (D): CA 54.842 54.842 55.297 -0.455 RESID 41 (D): CB 39.241 39.241 40.103 -0.862 RESID 41 (D): H 8.875 8.875 8.475 0.400 RESID 42 (V): N 120.471 120.471 118.505 1.966 RESID 42 (V): HA 4.788 4.788 4.140 0.648 RESID 42 (V): C 176.652 176.652 175.834 0.818 RESID 42 (V): CA 62.583 62.583 63.253 -0.670 RESID 42 (V): CB 31.408 31.408 31.834 -0.426 RESID 42 (V): H 8.932 8.932 7.954 0.978 RESID 43 (Q): N 124.450 124.450 127.694 -3.244 RESID 43 (Q): HA 4.859 4.859 4.694 0.165 RESID 43 (Q): C 174.928 174.928 174.707 0.221 RESID 43 (Q): CA 53.436 53.436 53.703 -0.267 RESID 43 (Q): CB 33.482 33.482 32.891 0.591 RESID 43 (Q): H 9.057 9.057 8.731 0.326 RESID 44 (T): N 116.345 116.345 117.125 -0.780 RESID 44 (T): HA 4.149 4.149 4.481 -0.332 RESID 44 (T): C 174.138 174.138 174.674 -0.536 RESID 44 (T): CA 64.288 64.288 62.621 1.667 RESID 44 (T): CB 69.164 69.164 68.987 0.177 RESID 44 (T): H 8.640 8.640 8.434 0.206 RESID 45 (S): N 119.635 119.635 122.085 -2.450 RESID 45 (S): HA 4.670 4.670 4.591 0.079 RESID 45 (S): C 174.304 174.304 175.568 -1.264 RESID 45 (S): CA 57.064 57.064 57.899 -0.835 RESID 45 (S): CB 65.275 65.275 64.582 0.693 RESID 45 (S): H 7.971 7.971 8.056 -0.085 RESID 46 (R): N 120.482 120.482 121.813 -1.331 RESID 46 (R): HA 4.170 4.170 4.181 -0.011 RESID 46 (R): C 176.486 176.486 176.305 0.181 RESID 46 (R): CA 57.675 57.675 57.929 -0.255 RESID 46 (R): CB 30.019 30.019 30.322 -0.303 RESID 46 (R): H 8.491 8.491 8.752 -0.261 RESID 47 (E): N 121.489 121.489 119.507 1.982 RESID 47 (E): HA 4.820 4.820 4.578 0.242 RESID 47 (E): C 173.926 173.926 175.017 -1.091 RESID 47 (E): CA 52.716 52.716 53.473 -0.757 RESID 47 (E): CB 30.039 30.039 29.051 0.988 RESID 47 (E): H 8.530 8.530 8.013 0.517 RESID 48 (P): HA 4.363 4.363 4.351 0.012 RESID 48 (P): C 177.954 177.954 176.786 1.168 RESID 48 (P): CA 63.672 63.672 63.665 0.007 RESID 48 (P): CB 31.798 31.798 31.195 0.603 RESID 49 (G): N 110.220 110.220 110.990 -0.770 RESID 49 (G): C 174.196 174.196 173.709 0.487 RESID 49 (G): CA 44.965 44.965 44.939 0.026 RESID 49 (G): H 8.660 8.660 8.463 0.197 RESID 50 (W): N 120.527 120.527 120.198 0.329 RESID 50 (W): HA 5.098 5.098 5.421 -0.323 RESID 50 (W): C 175.686 175.686 175.376 0.310 RESID 50 (W): CA 56.460 56.460 56.236 0.224 RESID 50 (W): CB 31.745 31.745 31.476 0.269 RESID 50 (W): H 8.025 8.025 7.573 0.452 RESID 51 (L): N 123.575 123.575 119.917 3.658 RESID 51 (L): HA 4.966 4.966 5.131 -0.165 RESID 51 (L): C 175.162 175.162 175.760 -0.598 RESID 51 (L): CA 52.643 52.643 53.210 -0.567 RESID 51 (L): CB 44.214 44.214 46.345 -2.131 RESID 51 (L): H 9.635 9.635 8.994 0.641 RESID 52 (E): N 119.825 119.825 120.261 -0.436 RESID 52 (E): HA 5.180 5.180 5.419 -0.239 RESID 52 (E): C 175.082 175.082 176.272 -1.190 RESID 52 (E): CA 54.693 54.693 55.056 -0.362 RESID 52 (E): CB 32.735 32.735 32.117 0.619 RESID 52 (E): H 9.144 9.144 8.424 0.720 RESID 53 (G): N 106.528 106.528 111.736 -5.208 RESID 53 (G): C 170.278 170.278 172.934 -2.656 RESID 53 (G): CA 45.500 45.500 44.330 1.171 RESID 53 (G): H 8.500 8.500 8.280 0.220 RESID 54 (T): N 115.540 115.540 119.148 -3.608 RESID 54 (T): HA 5.334 5.334 4.906 0.428 RESID 54 (T): C 173.549 173.549 173.421 0.128 RESID 54 (T): CA 61.186 61.186 62.249 -1.063 RESID 54 (T): CB 69.935 69.935 70.288 -0.353 RESID 54 (T): H 9.085 9.085 8.807 0.278 RESID 55 (L): N 128.613 128.613 129.589 -0.976 RESID 55 (L): HA 4.842 4.842 4.785 0.057 RESID 55 (L): C 176.045 176.045 176.304 -0.259 RESID 55 (L): CA 53.387 53.387 53.521 -0.134 RESID 55 (L): CB 45.579 45.579 43.441 2.138 RESID 55 (L): H 9.368 9.368 8.537 0.831 RESID 56 (N): N 128.674 128.674 124.561 4.113 RESID 56 (N): HA 4.403 4.403 4.359 0.044 RESID 56 (N): C 175.457 175.457 175.600 -0.143 RESID 56 (N): CA 54.126 54.126 55.472 -1.346 RESID 56 (N): CB 37.291 37.291 37.631 -0.340 RESID 56 (N): H 9.670 9.670 9.194 0.476 RESID 57 (G): N 102.683 102.683 107.171 -4.488 RESID 57 (G): C 173.175 173.175 172.584 0.591 RESID 57 (G): CA 45.263 45.263 45.276 -0.013 RESID 57 (G): H 8.441 8.441 8.332 0.109 RESID 58 (K): N 122.749 122.749 121.625 1.124 RESID 58 (K): HA 4.621 4.621 4.625 -0.004 RESID 58 (K): C 173.237 173.237 175.030 -1.793 RESID 58 (K): CA 54.962 54.962 55.196 -0.234 RESID 58 (K): CB 34.303 34.303 35.142 -0.839 RESID 58 (K): H 7.847 7.847 7.667 0.180 RESID 59 (R): N 127.435 127.435 128.092 -0.657 RESID 59 (R): HA 5.417 5.417 5.347 0.070 RESID 59 (R): C 176.486 176.486 175.816 0.670 RESID 59 (R): CA 54.079 54.079 55.495 -1.417 RESID 59 (R): CB 31.815 31.815 32.032 -0.217 RESID 59 (R): H 8.741 8.741 8.731 0.010 RESID 60 (G): N 112.447 112.447 111.070 1.377 RESID 60 (G): C 170.709 170.709 172.568 -1.859 RESID 60 (G): CA 45.648 45.648 44.984 0.664 RESID 60 (G): H 8.745 8.745 8.045 0.700 RESID 61 (L): N 117.631 117.631 121.757 -4.126 RESID 61 (L): HA 5.330 5.330 5.007 0.323 RESID 61 (L): C 178.461 178.461 176.606 1.855 RESID 61 (L): CA 54.784 54.784 55.426 -0.642 RESID 61 (L): CB 44.075 44.075 42.669 1.406 RESID 61 (L): H 8.527 8.527 8.203 0.324 RESID 62 (I): N 121.463 121.463 124.345 -2.882 RESID 62 (I): HA 4.899 4.899 4.836 0.063 RESID 62 (I): C 172.776 172.776 173.596 -0.820 RESID 62 (I): CA 58.089 58.089 58.115 -0.026 RESID 62 (I): CB 43.821 43.821 40.792 3.029 RESID 62 (I): H 9.387 9.387 9.222 0.165 RESID 63 (P): HA 3.610 3.610 3.802 -0.192 RESID 63 (P): C 179.007 179.007 176.992 2.015 RESID 63 (P): CA 62.475 62.475 62.308 0.167 RESID 63 (P): CB 30.637 30.637 30.964 -0.327 RESID 64 (Q): N 124.254 124.254 127.180 -2.926 RESID 64 (Q): HA 3.624 3.624 3.809 -0.185 RESID 64 (Q): C 176.210 176.210 177.763 -1.553 RESID 64 (Q): CA 58.984 58.984 59.361 -0.377 RESID 64 (Q): CB 28.212 28.212 28.579 -0.367 RESID 64 (Q): H 8.045 8.045 8.238 -0.193 RESID 65 (N): N 111.289 111.289 116.527 -5.238 RESID 65 (N): HA 4.722 4.722 4.531 0.191 RESID 65 (N): C 175.720 175.720 176.523 -0.803 RESID 65 (N): CA 53.734 53.734 55.345 -1.611 RESID 65 (N): CB 36.735 36.735 38.242 -1.507 RESID 65 (N): H 8.543 8.543 8.509 0.034 RESID 66 (Y): N 118.333 118.333 115.713 2.620 RESID 66 (Y): HA 4.906 4.906 4.879 0.027 RESID 66 (Y): C 175.641 175.641 175.761 -0.120 RESID 66 (Y): CA 57.121 57.121 57.296 -0.175 RESID 66 (Y): CB 37.682 37.682 38.621 -0.939 RESID 66 (Y): H 7.919 7.919 7.631 0.288 RESID 67 (V): N 108.796 108.796 112.145 -3.349 RESID 67 (V): HA 5.441 5.441 5.103 0.338 RESID 67 (V): C 173.714 173.714 175.336 -1.622 RESID 67 (V): CA 57.990 57.990 58.593 -0.602 RESID 67 (V): CB 35.467 35.467 34.675 0.791 RESID 67 (V): H 7.341 7.341 7.386 -0.045 RESID 68 (K): N 120.974 120.974 120.926 0.048 RESID 68 (K): HA 4.692 4.692 4.625 0.067 RESID 68 (K): C 175.962 175.962 175.773 0.189 RESID 68 (K): CA 54.108 54.108 53.985 0.123 RESID 68 (K): CB 35.051 35.051 34.456 0.595 RESID 68 (K): H 8.907 8.907 8.297 0.610 RESID 69 (L): N 126.343 126.343 126.995 -0.652 RESID 69 (L): HA 4.392 4.392 4.452 -0.060 RESID 69 (L): C 176.293 176.293 176.999 -0.706 RESID 69 (L): CA 55.627 55.627 55.358 0.269 RESID 69 (L): CB 41.278 41.278 41.081 0.197 RESID 69 (L): H 8.791 8.791 8.644 0.147 N HA C CA CB H RESID 9 (S): ----- 0.099 ----- 0.347 -0.813 ----- RESID 10 (H): ----- 0.264 0.839 -0.351 2.895 ----- RESID 11 (M): -1.463 -0.241 -0.197 1.653 -0.800 0.476 RESID 12 (I): 1.686 0.413 1.053 -1.569 2.399 -0.467 RESID 13 (R): 2.963 -0.095 0.736 0.620 -0.557 0.463 RESID 14 (S): 1.348 0.124 0.565 -0.632 0.234 -0.062 RESID 15 (R): -0.428 0.051 -0.223 0.467 -2.674 0.474 RESID 16 (K): 1.284 0.330 0.081 -0.162 1.637 0.230 RESID 17 (A): -1.546 0.053 -1.432 -0.366 0.199 -0.138 RESID 18 (R): -1.020 0.643 1.124 -1.510 0.445 0.515 RESID 19 (A): -3.336 0.234 1.455 0.700 1.966 0.657 RESID 20 (V): -0.726 -0.003 -1.803 -1.273 0.279 0.782 RESID 21 (Y): 0.074 0.040 -2.063 -0.592 1.893 -0.349 RESID 22 (P): ----- 0.078 0.057 -0.689 -1.048 ----- RESID 23 (C): -0.457 -0.152 -0.529 0.021 0.472 -0.188 RESID 24 (E): 4.115 0.271 -0.320 -1.220 1.178 -0.169 RESID 25 (A): 1.098 -0.245 0.861 0.430 1.232 0.913 RESID 26 (E): -2.928 0.085 -0.014 0.182 1.073 -0.036 RESID 27 (H): -3.270 ----- 0.649 -0.835 1.290 -0.399 RESID 28 (S): ----- -0.034 -0.920 0.719 -0.640 ----- RESID 29 (S): -2.124 0.131 -0.575 -1.284 -0.463 0.151 RESID 30 (E): 1.996 0.032 -0.735 -1.374 0.815 -0.137 RESID 31 (L): -6.895 -0.009 0.257 -0.073 0.022 -0.756 RESID 32 (S): -2.534 -0.475 -0.417 -0.421 0.809 -0.561 RESID 33 (F): -4.068 -0.170 0.832 -0.720 -2.215 -0.000 RESID 34 (E): 1.248 -0.206 0.314 -0.361 -1.814 -0.108 RESID 35 (I): -2.900 -0.745 -0.332 1.624 1.395 -0.267 RESID 36 (G): -1.387 ----- -0.214 -0.064 ----- -0.006 RESID 37 (A): -1.437 -0.252 -1.339 1.155 0.554 -0.178 RESID 38 (I): -4.267 0.349 -0.495 -1.149 1.131 -0.096 RESID 39 (F): -2.743 -0.310 -0.704 -0.519 0.195 0.253 RESID 40 (E): -1.038 0.050 -0.110 -1.562 -0.915 0.504 RESID 41 (D): 0.152 0.143 0.394 -0.455 -0.862 0.400 RESID 42 (V): 1.966 0.648 0.818 -0.670 -0.426 0.978 RESID 43 (Q): -3.244 0.165 0.221 -0.267 0.591 0.326 RESID 44 (T): -0.780 -0.332 -0.536 1.667 0.177 0.206 RESID 45 (S): -2.450 0.079 -1.264 -0.835 0.693 -0.085 RESID 46 (R): -1.331 -0.011 0.181 -0.255 -0.303 -0.261 RESID 47 (E): 1.982 0.242 -1.091 -0.757 0.988 0.517 RESID 48 (P): ----- 0.012 1.168 0.007 0.603 ----- RESID 49 (G): -0.770 ----- 0.487 0.026 ----- 0.197 RESID 50 (W): 0.329 -0.323 0.310 0.224 0.269 0.452 RESID 51 (L): 3.658 -0.165 -0.598 -0.567 -2.131 0.641 RESID 52 (E): -0.436 -0.239 -1.190 -0.362 0.619 0.720 RESID 53 (G): -5.208 ----- -2.656 1.171 ----- 0.220 RESID 54 (T): -3.608 0.428 0.128 -1.063 -0.353 0.278 RESID 55 (L): -0.976 0.057 -0.259 -0.134 2.138 0.831 RESID 56 (N): 4.113 0.044 -0.143 -1.346 -0.340 0.476 RESID 57 (G): -4.488 ----- 0.591 -0.013 ----- 0.109 RESID 58 (K): 1.124 -0.004 -1.793 -0.234 -0.839 0.180 RESID 59 (R): -0.657 0.070 0.670 -1.417 -0.217 0.010 RESID 60 (G): 1.377 ----- -1.859 0.664 ----- 0.700 RESID 61 (L): -4.126 0.323 1.855 -0.642 1.406 0.324 RESID 62 (I): -2.882 0.063 -0.820 -0.026 3.029 0.165 RESID 63 (P): ----- -0.192 2.015 0.167 -0.327 ----- RESID 64 (Q): -2.926 -0.185 -1.553 -0.377 -0.367 -0.193 RESID 65 (N): -5.238 0.191 -0.803 -1.611 -1.507 0.034 RESID 66 (Y): 2.620 0.027 -0.120 -0.175 -0.939 0.288 RESID 67 (V): -3.349 0.338 -1.622 -0.602 0.791 -0.045 RESID 68 (K): 0.048 0.067 0.189 0.123 0.595 0.610 RESID 69 (L): -0.652 -0.060 -0.706 0.269 0.197 0.147 DATA CS_STAT_INFO N RMS: 2.648 ppm Count: 56 Average Difference: 0.963 +/- 2.489 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 67 Average Difference: 0.004 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 0.993 ppm Count: 60 Average Difference: 0.193 +/- 0.983 ppm DATA CS_STAT_INFO CA RMS: 0.851 ppm Count: 62 Average Difference: 0.286 +/- 0.809 ppm DATA CS_STAT_INFO CB RMS: 1.227 ppm Count: 56 Average Difference: -0.244 +/- 1.214 ppm DATA CS_STAT_INFO HN RMS: 0.422 ppm Count: 56 Average Difference: -0.167 +/- 0.391 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (G): N 113.935 113.935 115.156 -1.221 RESID 2 (G): CA 43.362 43.362 44.655 -1.293 RESID 2 (G): H 8.251 8.251 8.653 -0.402 RESID 9 (S): HA 4.375 4.375 4.590 -0.215 RESID 9 (S): CA 58.422 58.422 57.946 0.476 RESID 9 (S): CB 63.552 63.552 62.327 1.225 RESID 10 (H): HA 4.622 4.622 4.154 0.468 RESID 10 (H): C 174.853 174.853 173.960 0.893 RESID 10 (H): CA 55.967 55.967 57.228 -1.261 RESID 10 (H): CB 30.242 30.242 29.407 0.835 RESID 11 (M): N 121.242 121.242 117.680 3.562 RESID 11 (M): HA 4.432 4.432 4.099 0.333 RESID 11 (M): C 175.804 175.804 174.814 0.990 RESID 11 (M): CA 55.487 55.487 56.112 -0.625 RESID 11 (M): CB 32.712 32.712 32.599 0.113 RESID 11 (M): H 8.210 8.210 8.458 -0.248 RESID 12 (I): N 122.708 122.708 116.769 5.939 RESID 12 (I): HA 4.173 4.173 3.809 0.364 RESID 12 (I): C 175.916 175.916 173.965 1.951 RESID 12 (I): CA 60.878 60.878 62.014 -1.136 RESID 12 (I): CB 38.534 38.534 37.462 1.072 RESID 12 (I): H 8.236 8.236 8.163 0.073 RESID 13 (R): N 125.079 125.079 121.806 3.273 RESID 13 (R): HA 4.472 4.472 4.207 0.265 RESID 13 (R): C 175.573 175.573 174.972 0.601 RESID 13 (R): CA 55.645 55.645 55.397 0.248 RESID 13 (R): CB 31.256 31.256 30.885 0.371 RESID 13 (R): H 8.386 8.386 8.148 0.238 RESID 14 (S): N 117.250 117.250 116.992 0.258 RESID 14 (S): HA 4.441 4.441 4.845 -0.404 RESID 14 (S): C 174.090 174.090 173.899 0.191 RESID 14 (S): CA 58.062 58.062 57.885 0.177 RESID 14 (S): CB 63.638 63.638 63.980 -0.342 RESID 14 (S): H 8.386 8.386 7.749 0.637 RESID 15 (R): N 123.266 123.266 127.316 -4.050 RESID 15 (R): HA 4.651 4.651 4.612 0.039 RESID 15 (R): C 174.913 174.913 174.800 0.113 RESID 15 (R): CA 54.960 54.960 55.017 -0.057 RESID 15 (R): CB 31.574 31.574 32.813 -1.239 RESID 15 (R): H 8.721 8.721 8.426 0.295 RESID 16 (K): N 120.105 120.105 120.894 -0.789 RESID 16 (K): HA 5.315 5.315 5.630 -0.315 RESID 16 (K): C 175.755 175.755 175.709 0.046 RESID 16 (K): CA 54.926 54.926 54.399 0.527 RESID 16 (K): CB 36.741 36.741 36.896 -0.155 RESID 16 (K): H 8.406 8.406 8.492 -0.086 RESID 17 (A): N 118.564 118.564 121.761 -3.197 RESID 17 (A): HA 5.256 5.256 5.086 0.170 RESID 17 (A): C 173.884 173.884 175.096 -1.212 RESID 17 (A): CA 50.673 50.673 51.252 -0.579 RESID 17 (A): CB 23.580 23.580 23.400 0.180 RESID 17 (A): H 8.310 8.310 8.480 -0.170 RESID 18 (R): N 119.872 119.872 121.055 -1.183 RESID 18 (R): HA 5.755 5.755 5.019 0.736 RESID 18 (R): C 176.196 176.196 175.079 1.117 RESID 18 (R): CA 53.023 53.023 54.642 -1.619 RESID 18 (R): CB 34.603 34.603 34.157 0.446 RESID 18 (R): H 9.008 9.008 8.633 0.375 RESID 19 (A): N 127.577 127.577 130.781 -3.204 RESID 19 (A): HA 4.828 4.828 4.560 0.268 RESID 19 (A): C 178.887 178.887 177.502 1.385 RESID 19 (A): CA 53.215 53.215 52.453 0.762 RESID 19 (A): CB 21.164 21.164 19.163 2.001 RESID 19 (A): H 9.456 9.456 8.711 0.745 RESID 20 (V): N 120.989 120.989 121.297 -0.308 RESID 20 (V): HA 4.233 4.233 4.182 0.051 RESID 20 (V): C 173.478 173.478 175.084 -1.606 RESID 20 (V): CA 61.659 61.659 62.796 -1.137 RESID 20 (V): CB 32.406 32.406 31.956 0.450 RESID 20 (V): H 9.261 9.261 8.394 0.867 RESID 21 (Y): N 120.793 120.793 119.942 0.851 RESID 21 (Y): HA 4.917 4.917 4.859 0.058 RESID 21 (Y): C 171.768 171.768 173.691 -1.923 RESID 21 (Y): CA 54.783 54.783 55.330 -0.547 RESID 21 (Y): CB 41.028 41.028 39.843 1.185 RESID 21 (Y): H 7.740 7.740 8.118 -0.378 RESID 22 (P): HA 4.569 4.569 4.597 -0.028 RESID 22 (P): C 175.447 175.447 175.084 0.363 RESID 22 (P): CA 61.784 61.784 62.322 -0.538 RESID 22 (P): CB 32.301 32.301 32.751 -0.450 RESID 23 (C): N 117.584 117.584 120.845 -3.261 RESID 23 (C): HA 4.369 4.369 4.661 -0.292 RESID 23 (C): C 173.409 173.409 173.086 0.323 RESID 23 (C): CA 58.325 58.325 56.510 1.815 RESID 23 (C): CB 30.008 30.008 29.889 0.119 RESID 23 (C): H 8.265 8.265 8.352 -0.087 RESID 24 (E): N 131.184 131.184 123.891 7.293 RESID 24 (E): HA 4.539 4.539 4.393 0.146 RESID 24 (E): C 174.814 174.814 175.004 -0.190 RESID 24 (E): CA 54.416 54.416 54.590 -0.174 RESID 24 (E): CB 30.172 30.172 32.588 -2.416 RESID 24 (E): H 8.594 8.594 8.568 0.026 RESID 25 (A): N 128.937 128.937 128.221 0.716 RESID 25 (A): HA 4.180 4.180 4.197 -0.017 RESID 25 (A): C 178.154 178.154 177.777 0.377 RESID 25 (A): CA 52.809 52.809 53.024 -0.215 RESID 25 (A): CB 20.779 20.779 18.731 2.048 RESID 25 (A): H 8.555 8.555 8.562 -0.007 RESID 26 (E): N 119.582 119.582 122.614 -3.032 RESID 26 (E): HA 4.268 4.268 3.935 0.333 RESID 26 (E): C 175.916 175.916 176.712 -0.796 RESID 26 (E): CA 56.345 56.345 58.474 -2.129 RESID 26 (E): CB 31.091 31.091 29.891 1.200 RESID 26 (E): H 8.613 8.613 9.008 -0.395 RESID 27 (H): N 115.533 115.533 114.508 1.025 RESID 27 (H): C 175.986 175.986 175.418 0.568 RESID 27 (H): CA 54.711 54.711 57.054 -2.343 RESID 27 (H): CB 32.077 32.077 32.194 -0.117 RESID 27 (H): H 7.418 7.418 8.100 -0.682 RESID 28 (S): HA 4.255 4.255 4.385 -0.130 RESID 28 (S): C 174.619 174.619 174.170 0.449 RESID 28 (S): CA 60.985 60.985 59.453 1.532 RESID 28 (S): CB 62.890 62.890 63.328 -0.438 RESID 29 (S): N 114.287 114.287 117.674 -3.387 RESID 29 (S): HA 4.405 4.405 4.335 0.070 RESID 29 (S): C 174.305 174.305 174.957 -0.652 RESID 29 (S): CA 58.564 58.564 60.101 -1.537 RESID 29 (S): CB 62.953 62.953 63.381 -0.428 RESID 29 (S): H 8.207 8.207 8.720 -0.513 RESID 30 (E): N 122.312 122.312 120.675 1.637 RESID 30 (E): HA 4.690 4.690 4.715 -0.025 RESID 30 (E): C 175.373 175.373 176.417 -1.044 RESID 30 (E): CA 54.894 54.894 56.802 -1.908 RESID 30 (E): CB 31.495 31.495 30.314 1.181 RESID 30 (E): H 7.798 7.798 7.756 0.042 RESID 31 (L): N 118.829 118.829 123.512 -4.683 RESID 31 (L): HA 4.686 4.686 4.782 -0.096 RESID 31 (L): C 177.013 177.013 176.102 0.911 RESID 31 (L): CA 54.627 54.627 53.939 0.688 RESID 31 (L): CB 43.640 43.640 44.035 -0.395 RESID 31 (L): H 8.084 8.084 8.914 -0.830 RESID 32 (S): N 115.422 115.422 116.850 -1.428 RESID 32 (S): HA 4.863 4.863 4.691 0.172 RESID 32 (S): C 173.966 173.966 174.088 -0.122 RESID 32 (S): CA 57.745 57.745 57.121 0.624 RESID 32 (S): CB 64.735 64.735 63.906 0.829 RESID 32 (S): H 8.054 8.054 8.489 -0.435 RESID 33 (F): N 116.920 116.920 120.073 -3.153 RESID 33 (F): HA 4.889 4.889 5.018 -0.129 RESID 33 (F): C 173.660 173.660 173.504 0.156 RESID 33 (F): CA 56.261 56.261 57.050 -0.788 RESID 33 (F): CB 39.272 39.272 41.250 -1.978 RESID 33 (F): H 8.697 8.697 8.603 0.094 RESID 34 (E): N 119.852 119.852 118.509 1.343 RESID 34 (E): HA 4.622 4.622 4.844 -0.222 RESID 34 (E): C 176.044 176.044 175.592 0.452 RESID 34 (E): CA 53.759 53.759 54.354 -0.595 RESID 34 (E): CB 31.878 31.878 33.690 -1.812 RESID 34 (E): H 8.616 8.616 8.708 -0.092 RESID 35 (I): N 118.386 118.386 120.831 -2.445 RESID 35 (I): HA 3.173 3.173 3.970 -0.797 RESID 35 (I): C 177.205 177.205 177.059 0.146 RESID 35 (I): CA 64.926 64.926 62.969 1.957 RESID 35 (I): CB 38.013 38.013 36.869 1.144 RESID 35 (I): H 8.428 8.428 8.629 -0.201 RESID 36 (G): N 114.528 114.528 115.345 -0.817 RESID 36 (G): C 173.669 173.669 173.863 -0.194 RESID 36 (G): CA 44.601 44.601 44.541 0.060 RESID 36 (G): H 8.568 8.568 8.603 -0.035 RESID 37 (A): N 123.910 123.910 125.557 -1.647 RESID 37 (A): HA 3.975 3.975 4.087 -0.112 RESID 37 (A): C 175.106 175.106 176.628 -1.522 RESID 37 (A): CA 53.061 53.061 52.724 0.337 RESID 37 (A): CB 19.337 19.337 18.934 0.403 RESID 37 (A): H 7.564 7.564 7.757 -0.193 RESID 38 (I): N 120.298 120.298 123.668 -3.370 RESID 38 (I): HA 4.867 4.867 4.774 0.093 RESID 38 (I): C 174.910 174.910 175.256 -0.346 RESID 38 (I): CA 58.050 58.050 58.841 -0.791 RESID 38 (I): CB 38.080 38.080 37.744 0.336 RESID 38 (I): H 7.843 7.843 7.828 0.015 RESID 39 (F): N 124.481 124.481 125.552 -1.071 RESID 39 (F): HA 4.889 4.889 5.183 -0.294 RESID 39 (F): C 175.106 175.106 175.205 -0.099 RESID 39 (F): CA 55.542 55.542 56.048 -0.506 RESID 39 (F): CB 42.173 42.173 42.332 -0.159 RESID 39 (F): H 8.884 8.884 8.521 0.363 RESID 40 (E): N 117.747 117.747 120.504 -2.757 RESID 40 (E): HA 4.788 4.788 5.080 -0.292 RESID 40 (E): C 175.797 175.797 177.087 -1.290 RESID 40 (E): CA 53.945 53.945 54.247 -0.302 RESID 40 (E): CB 32.928 32.928 31.734 1.194 RESID 40 (E): H 9.047 9.047 8.628 0.419 RESID 41 (D): N 120.461 120.461 120.932 -0.471 RESID 41 (D): HA 4.331 4.331 4.249 0.082 RESID 41 (D): C 175.720 175.720 175.412 0.308 RESID 41 (D): CA 54.842 54.842 55.559 -0.717 RESID 41 (D): CB 39.241 39.241 39.619 -0.378 RESID 41 (D): H 8.875 8.875 8.669 0.206 RESID 42 (V): N 120.471 120.471 118.597 1.874 RESID 42 (V): HA 4.788 4.788 4.487 0.301 RESID 42 (V): C 176.652 176.652 175.715 0.937 RESID 42 (V): CA 62.583 62.583 63.090 -0.507 RESID 42 (V): CB 31.408 31.408 31.369 0.039 RESID 42 (V): H 8.932 8.932 8.143 0.789 RESID 43 (Q): N 124.450 124.450 126.724 -2.274 RESID 43 (Q): HA 4.859 4.859 4.855 0.004 RESID 43 (Q): C 174.928 174.928 174.694 0.234 RESID 43 (Q): CA 53.436 53.436 53.627 -0.191 RESID 43 (Q): CB 33.482 33.482 33.112 0.370 RESID 43 (Q): H 9.057 9.057 9.100 -0.042 RESID 44 (T): N 116.345 116.345 117.857 -1.512 RESID 44 (T): HA 4.149 4.149 4.344 -0.195 RESID 44 (T): C 174.138 174.138 174.482 -0.344 RESID 44 (T): CA 64.288 64.288 63.413 0.875 RESID 44 (T): CB 69.164 69.164 69.153 0.010 RESID 44 (T): H 8.640 8.640 8.516 0.124 RESID 45 (S): N 119.635 119.635 121.998 -2.363 RESID 45 (S): HA 4.670 4.670 4.700 -0.030 RESID 45 (S): C 174.304 174.304 175.383 -1.079 RESID 45 (S): CA 57.064 57.064 56.752 0.312 RESID 45 (S): CB 65.275 65.275 64.392 0.883 RESID 45 (S): H 7.971 7.971 8.277 -0.306 RESID 46 (R): N 120.482 120.482 120.462 0.020 RESID 46 (R): HA 4.170 4.170 4.326 -0.156 RESID 46 (R): C 176.486 176.486 176.655 -0.169 RESID 46 (R): CA 57.675 57.675 57.292 0.383 RESID 46 (R): CB 30.019 30.019 30.284 -0.265 RESID 46 (R): H 8.491 8.491 8.670 -0.179 RESID 47 (E): N 121.489 121.489 122.684 -1.195 RESID 47 (E): HA 4.820 4.820 4.514 0.306 RESID 47 (E): C 173.926 173.926 174.841 -0.915 RESID 47 (E): CA 52.716 52.716 53.933 -1.217 RESID 47 (E): CB 30.039 30.039 29.105 0.934 RESID 47 (E): H 8.530 8.530 7.820 0.710 RESID 48 (P): HA 4.363 4.363 4.421 -0.058 RESID 48 (P): C 177.954 177.954 177.298 0.656 RESID 48 (P): CA 63.672 63.672 63.717 -0.045 RESID 48 (P): CB 31.798 31.798 32.184 -0.386 RESID 49 (G): N 110.220 110.220 110.996 -0.776 RESID 49 (G): C 174.196 174.196 173.637 0.559 RESID 49 (G): CA 44.965 44.965 44.976 -0.011 RESID 49 (G): H 8.660 8.660 8.650 0.010 RESID 50 (W): N 120.527 120.527 121.135 -0.608 RESID 50 (W): HA 5.098 5.098 5.411 -0.313 RESID 50 (W): C 175.686 175.686 175.571 0.115 RESID 50 (W): CA 56.460 56.460 56.447 0.013 RESID 50 (W): CB 31.745 31.745 30.912 0.834 RESID 50 (W): H 8.025 8.025 7.660 0.365 RESID 51 (L): N 123.575 123.575 121.535 2.040 RESID 51 (L): HA 4.966 4.966 5.114 -0.148 RESID 51 (L): C 175.162 175.162 176.010 -0.848 RESID 51 (L): CA 52.643 52.643 53.392 -0.749 RESID 51 (L): CB 44.214 44.214 45.055 -0.841 RESID 51 (L): H 9.635 9.635 9.077 0.558 RESID 52 (E): N 119.825 119.825 120.417 -0.592 RESID 52 (E): HA 5.180 5.180 5.514 -0.334 RESID 52 (E): C 175.082 175.082 176.334 -1.252 RESID 52 (E): CA 54.693 54.693 54.828 -0.135 RESID 52 (E): CB 32.735 32.735 32.549 0.186 RESID 52 (E): H 9.144 9.144 8.848 0.296 RESID 53 (G): N 106.528 106.528 110.047 -3.519 RESID 53 (G): C 170.278 170.278 172.832 -2.554 RESID 53 (G): CA 45.500 45.500 45.134 0.366 RESID 53 (G): H 8.500 8.500 8.222 0.278 RESID 54 (T): N 115.540 115.540 117.481 -1.941 RESID 54 (T): HA 5.334 5.334 4.733 0.601 RESID 54 (T): C 173.549 173.549 173.132 0.417 RESID 54 (T): CA 61.186 61.186 62.379 -1.193 RESID 54 (T): CB 69.935 69.935 70.002 -0.067 RESID 54 (T): H 9.085 9.085 8.577 0.508 RESID 55 (L): N 128.613 128.613 130.146 -1.533 RESID 55 (L): HA 4.842 4.842 4.784 0.058 RESID 55 (L): C 176.045 176.045 176.147 -0.102 RESID 55 (L): CA 53.387 53.387 53.584 -0.197 RESID 55 (L): CB 45.579 45.579 43.955 1.624 RESID 55 (L): H 9.368 9.368 8.696 0.672 RESID 56 (N): N 128.674 128.674 125.670 3.004 RESID 56 (N): HA 4.403 4.403 4.405 -0.002 RESID 56 (N): C 175.457 175.457 175.194 0.263 RESID 56 (N): CA 54.126 54.126 54.092 0.034 RESID 56 (N): CB 37.291 37.291 37.465 -0.174 RESID 56 (N): H 9.670 9.670 9.383 0.287 RESID 57 (G): N 102.683 102.683 103.126 -0.443 RESID 57 (G): C 173.175 173.175 173.552 -0.377 RESID 57 (G): CA 45.263 45.263 44.818 0.445 RESID 57 (G): H 8.441 8.441 8.203 0.238 RESID 58 (K): N 122.749 122.749 123.806 -1.057 RESID 58 (K): HA 4.621 4.621 4.438 0.183 RESID 58 (K): C 173.237 173.237 175.451 -2.214 RESID 58 (K): CA 54.962 54.962 55.398 -0.436 RESID 58 (K): CB 34.303 34.303 33.205 1.098 RESID 58 (K): H 7.847 7.847 7.816 0.031 RESID 59 (R): N 127.435 127.435 128.581 -1.146 RESID 59 (R): HA 5.417 5.417 5.380 0.037 RESID 59 (R): C 176.486 176.486 175.668 0.818 RESID 59 (R): CA 54.079 54.079 55.546 -1.467 RESID 59 (R): CB 31.815 31.815 32.251 -0.436 RESID 59 (R): H 8.741 8.741 8.635 0.106 RESID 60 (G): N 112.447 112.447 111.469 0.978 RESID 60 (G): C 170.709 170.709 172.526 -1.817 RESID 60 (G): CA 45.648 45.648 45.029 0.619 RESID 60 (G): H 8.745 8.745 8.131 0.614 RESID 61 (L): N 117.631 117.631 121.680 -4.049 RESID 61 (L): HA 5.330 5.330 4.647 0.683 RESID 61 (L): C 178.461 178.461 176.314 2.147 RESID 61 (L): CA 54.784 54.784 55.692 -0.908 RESID 61 (L): CB 44.075 44.075 42.475 1.600 RESID 61 (L): H 8.527 8.527 8.111 0.416 RESID 62 (I): N 121.463 121.463 123.365 -1.902 RESID 62 (I): HA 4.899 4.899 4.852 0.047 RESID 62 (I): C 172.776 172.776 173.544 -0.768 RESID 62 (I): CA 58.089 58.089 58.074 0.015 RESID 62 (I): CB 43.821 43.821 41.018 2.803 RESID 62 (I): H 9.387 9.387 9.365 0.022 RESID 63 (P): HA 3.610 3.610 3.794 -0.184 RESID 63 (P): C 179.007 179.007 176.910 2.097 RESID 63 (P): CA 62.475 62.475 62.325 0.150 RESID 63 (P): CB 30.637 30.637 30.964 -0.327 RESID 64 (Q): N 124.254 124.254 126.986 -2.732 RESID 64 (Q): HA 3.624 3.624 3.809 -0.185 RESID 64 (Q): C 176.210 176.210 177.742 -1.532 RESID 64 (Q): CA 58.984 58.984 59.338 -0.354 RESID 64 (Q): CB 28.212 28.212 28.517 -0.305 RESID 64 (Q): H 8.045 8.045 8.008 0.037 RESID 65 (N): N 111.289 111.289 117.045 -5.756 RESID 65 (N): HA 4.722 4.722 4.611 0.111 RESID 65 (N): C 175.720 175.720 176.797 -1.077 RESID 65 (N): CA 53.734 53.734 55.406 -1.672 RESID 65 (N): CB 36.735 36.735 38.102 -1.367 RESID 65 (N): H 8.543 8.543 8.483 0.060 RESID 66 (Y): N 118.333 118.333 116.140 2.193 RESID 66 (Y): HA 4.906 4.906 4.933 -0.027 RESID 66 (Y): C 175.641 175.641 175.180 0.461 RESID 66 (Y): CA 57.121 57.121 56.487 0.634 RESID 66 (Y): CB 37.682 37.682 38.492 -0.810 RESID 66 (Y): H 7.919 7.919 7.700 0.219 RESID 67 (V): N 108.796 108.796 109.928 -1.132 RESID 67 (V): HA 5.441 5.441 4.931 0.510 RESID 67 (V): C 173.714 173.714 174.759 -1.045 RESID 67 (V): CA 57.990 57.990 58.718 -0.728 RESID 67 (V): CB 35.467 35.467 35.484 -0.017 RESID 67 (V): H 7.341 7.341 7.271 0.070 RESID 68 (K): N 120.974 120.974 121.747 -0.773 RESID 68 (K): HA 4.692 4.692 4.614 0.078 RESID 68 (K): C 175.962 175.962 175.595 0.367 RESID 68 (K): CA 54.108 54.108 54.681 -0.573 RESID 68 (K): CB 35.051 35.051 35.281 -0.230 RESID 68 (K): H 8.907 8.907 8.263 0.644 RESID 69 (L): N 126.343 126.343 127.389 -1.046 RESID 69 (L): HA 4.392 4.392 4.395 -0.003 RESID 69 (L): C 176.293 176.293 177.179 -0.886 RESID 69 (L): CA 55.627 55.627 55.718 -0.091 RESID 69 (L): CB 41.278 41.278 41.226 0.052 RESID 69 (L): H 8.791 8.791 8.693 0.098 N HA C CA CB H RESID 9 (S): ----- -0.215 ----- 0.476 1.225 ----- RESID 10 (H): ----- 0.468 0.893 -1.261 0.835 ----- RESID 11 (M): 3.562 0.333 0.990 -0.625 0.113 -0.248 RESID 12 (I): 5.939 0.364 1.951 -1.136 1.072 0.073 RESID 13 (R): 3.273 0.265 0.601 0.248 0.371 0.238 RESID 14 (S): 0.258 -0.404 0.191 0.177 -0.342 0.637 RESID 15 (R): -4.050 0.039 0.113 -0.057 -1.239 0.295 RESID 16 (K): -0.789 -0.315 0.046 0.527 -0.155 -0.086 RESID 17 (A): -3.197 0.170 -1.212 -0.579 0.180 -0.170 RESID 18 (R): -1.183 0.736 1.117 -1.619 0.446 0.375 RESID 19 (A): -3.204 0.268 1.385 0.762 2.001 0.745 RESID 20 (V): -0.308 0.051 -1.606 -1.137 0.450 0.867 RESID 21 (Y): 0.851 0.058 -1.923 -0.547 1.185 -0.378 RESID 22 (P): ----- -0.028 0.363 -0.538 -0.450 ----- RESID 23 (C): -3.261 -0.292 0.323 1.815 0.119 -0.087 RESID 24 (E): 7.293 0.146 -0.190 -0.174 -2.416 0.026 RESID 25 (A): 0.716 -0.017 0.377 -0.215 2.048 -0.007 RESID 26 (E): -3.032 0.333 -0.796 -2.129 1.200 -0.395 RESID 27 (H): 1.025 ----- 0.568 -2.343 -0.117 -0.682 RESID 28 (S): ----- -0.130 0.449 1.532 -0.438 ----- RESID 29 (S): -3.387 0.070 -0.652 -1.537 -0.428 -0.513 RESID 30 (E): 1.637 -0.025 -1.044 -1.908 1.181 0.042 RESID 31 (L): -4.683 -0.096 0.911 0.688 -0.395 -0.830 RESID 32 (S): -1.428 0.172 -0.122 0.624 0.829 -0.435 RESID 33 (F): -3.153 -0.129 0.156 -0.788 -1.978 0.094 RESID 34 (E): 1.343 -0.222 0.452 -0.595 -1.812 -0.092 RESID 35 (I): -2.445 -0.797 0.146 1.957 1.144 -0.201 RESID 36 (G): -0.817 ----- -0.194 0.060 ----- -0.035 RESID 37 (A): -1.647 -0.112 -1.522 0.337 0.403 -0.193 RESID 38 (I): -3.370 0.093 -0.346 -0.791 0.336 0.015 RESID 39 (F): -1.071 -0.294 -0.099 -0.506 -0.159 0.363 RESID 40 (E): -2.757 -0.292 -1.290 -0.302 1.194 0.419 RESID 41 (D): -0.471 0.082 0.308 -0.717 -0.378 0.206 RESID 42 (V): 1.874 0.301 0.937 -0.507 0.039 0.789 RESID 43 (Q): -2.274 0.004 0.234 -0.191 0.370 -0.042 RESID 44 (T): -1.512 -0.195 -0.344 0.875 0.010 0.124 RESID 45 (S): -2.363 -0.030 -1.079 0.312 0.883 -0.306 RESID 46 (R): 0.020 -0.156 -0.169 0.383 -0.265 -0.179 RESID 47 (E): -1.195 0.306 -0.915 -1.217 0.934 0.710 RESID 48 (P): ----- -0.058 0.656 -0.045 -0.386 ----- RESID 49 (G): -0.776 ----- 0.559 -0.011 ----- 0.010 RESID 50 (W): -0.608 -0.313 0.115 0.013 0.834 0.365 RESID 51 (L): 2.040 -0.148 -0.848 -0.749 -0.841 0.558 RESID 52 (E): -0.592 -0.334 -1.252 -0.135 0.186 0.296 RESID 53 (G): -3.519 ----- -2.554 0.366 ----- 0.278 RESID 54 (T): -1.941 0.601 0.417 -1.193 -0.067 0.508 RESID 55 (L): -1.533 0.058 -0.102 -0.197 1.624 0.672 RESID 56 (N): 3.004 -0.002 0.263 0.034 -0.174 0.287 RESID 57 (G): -0.443 ----- -0.377 0.445 ----- 0.238 RESID 58 (K): -1.057 0.183 -2.214 -0.436 1.098 0.031 RESID 59 (R): -1.146 0.037 0.818 -1.467 -0.436 0.106 RESID 60 (G): 0.978 ----- -1.817 0.619 ----- 0.614 RESID 61 (L): -4.049 0.683 2.147 -0.908 1.600 0.416 RESID 62 (I): -1.902 0.047 -0.768 0.015 2.803 0.022 RESID 63 (P): ----- -0.184 2.097 0.150 -0.327 ----- RESID 64 (Q): -2.732 -0.185 -1.532 -0.354 -0.305 0.037 RESID 65 (N): -5.756 0.111 -1.077 -1.672 -1.367 0.060 RESID 66 (Y): 2.193 -0.027 0.461 0.634 -0.810 0.219 RESID 67 (V): -1.132 0.510 -1.045 -0.728 -0.017 0.070 RESID 68 (K): -0.773 0.078 0.367 -0.573 -0.230 0.644 RESID 69 (L): -1.046 -0.003 -0.886 -0.091 0.052 0.098 DATA CS_STAT_INFO N RMS: 2.595 ppm Count: 56 Average Difference: 0.818 +/- 2.485 ppm DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 67 Average Difference: -0.016 +/- 0.323 ppm DATA CS_STAT_INFO C RMS: 1.021 ppm Count: 60 Average Difference: 0.126 +/- 1.022 ppm DATA CS_STAT_INFO CA RMS: 0.924 ppm Count: 62 Average Difference: 0.294 +/- 0.883 ppm DATA CS_STAT_INFO CB RMS: 1.004 ppm Count: 56 Average Difference: -0.201 +/- 0.992 ppm DATA CS_STAT_INFO HN RMS: 0.387 ppm Count: 56 Average Difference: -0.112 +/- 0.374 ppm