For BMRB entry 18732: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.598 120.598 122.875 -2.277 RESID 2 (E): CA 53.965 53.965 56.361 -2.396 RESID 2 (E): CB 27.978 27.978 29.106 -1.128 RESID 3 (E): N 120.984 120.984 120.988 -0.004 RESID 3 (E): HA 4.198 4.198 4.275 -0.077 RESID 3 (E): CA 60.035 60.035 56.984 3.051 RESID 3 (E): CB 30.268 30.268 30.759 -0.491 RESID 4 (T): N 117.936 117.936 109.020 8.916 RESID 4 (T): HA 4.665 4.665 4.211 0.454 RESID 4 (T): CA 57.307 57.307 59.535 -2.228 RESID 4 (T): CB 67.215 67.215 69.982 -2.767 RESID 5 (P): CA 60.740 60.740 63.333 -2.593 RESID 5 (P): CB 29.700 29.700 30.318 -0.618 RESID 6 (L): N 122.097 122.097 122.196 -0.099 RESID 6 (L): HA 4.381 4.381 4.634 -0.253 RESID 6 (L): CA 53.015 53.015 54.754 -1.739 RESID 6 (L): CB 40.054 40.054 41.637 -1.583 RESID 8 (T): N 116.987 116.987 111.518 5.469 RESID 8 (T): HA 4.348 4.348 4.424 -0.076 RESID 8 (T): CA 59.340 59.340 61.818 -2.478 RESID 8 (T): CB 67.234 67.234 68.894 -1.660 RESID 9 (A): N 125.944 125.944 123.786 2.158 RESID 9 (A): HA 4.374 4.374 4.638 -0.264 RESID 9 (A): CA 50.009 50.009 51.987 -1.978 RESID 9 (A): CB 16.807 16.807 20.278 -3.471 RESID 10 (R): N 119.637 119.637 119.895 -0.258 RESID 10 (R): HA 4.323 4.323 4.117 0.206 RESID 10 (R): CA 53.532 53.532 56.673 -3.141 RESID 10 (R): CB 28.492 28.492 29.345 -0.852 RESID 11 (H): N 119.667 119.667 126.010 -6.343 RESID 11 (H): HA 4.717 4.717 4.589 0.128 RESID 11 (H): CA 52.790 52.790 55.583 -2.793 RESID 11 (H): CB 27.033 27.033 30.491 -3.458 RESID 12 (M): N 122.280 122.280 122.877 -0.597 RESID 12 (M): HA 4.543 4.543 4.858 -0.315 RESID 12 (M): CA 53.058 53.058 55.071 -2.013 RESID 12 (M): CB 29.647 29.647 33.751 -4.104 RESID 13 (S): N 118.363 118.363 115.380 2.983 RESID 13 (S): HA 4.515 4.515 4.431 0.084 RESID 13 (S): CA 55.083 55.083 57.591 -2.508 RESID 13 (S): CB 62.243 62.243 64.774 -2.531 RESID 14 (K): N 123.039 123.039 124.205 -1.166 RESID 14 (K): HA 3.926 3.926 3.852 0.074 RESID 14 (K): CA 55.880 55.880 58.776 -2.896 RESID 14 (K): CB 29.495 29.495 31.861 -2.366 RESID 15 (W): N 118.585 118.585 116.207 2.378 RESID 15 (W): HA 4.379 4.379 4.836 -0.457 RESID 15 (W): CA 55.569 55.569 56.354 -0.785 RESID 15 (W): CB 27.426 27.426 30.105 -2.679 RESID 16 (E): N 119.418 119.418 118.026 1.392 RESID 16 (E): HA 2.976 2.976 2.942 0.034 RESID 16 (E): CA 56.540 56.540 58.350 -1.810 RESID 16 (E): CB 27.787 27.787 29.232 -1.445 RESID 17 (E): N 117.377 117.377 115.218 2.159 RESID 17 (E): HA 3.910 3.910 4.267 -0.357 RESID 17 (E): CA 56.898 56.898 57.810 -0.912 RESID 17 (E): CB 26.853 26.853 29.890 -3.037 RESID 18 (I): N 119.807 119.807 122.650 -2.843 RESID 18 (I): HA 3.668 3.668 3.706 -0.038 RESID 18 (I): CA 62.745 62.745 65.805 -3.061 RESID 18 (I): CB 35.663 35.663 37.723 -2.060 RESID 19 (A): N 121.744 121.744 121.853 -0.109 RESID 19 (A): HA 3.955 3.955 4.026 -0.071 RESID 19 (A): CA 53.443 53.443 55.716 -2.273 RESID 19 (A): CB 15.274 15.274 18.174 -2.900 RESID 20 (V): N 115.918 115.918 118.306 -2.388 RESID 20 (V): HA 3.399 3.399 3.447 -0.048 RESID 20 (V): CA 64.329 64.329 66.247 -1.918 RESID 20 (V): CB 29.404 29.404 31.504 -2.100 RESID 21 (K): N 119.785 119.785 119.789 -0.004 RESID 21 (K): HA 3.921 3.921 3.928 -0.007 RESID 21 (K): CA 57.442 57.442 60.089 -2.647 RESID 21 (K): CB 33.512 33.512 32.165 1.347 RESID 22 (E): N 118.955 118.955 118.922 0.033 RESID 22 (E): HA 4.069 4.069 4.135 -0.066 RESID 22 (E): CA 56.261 56.261 59.313 -3.052 RESID 22 (E): CB 26.096 26.096 29.588 -3.493 RESID 23 (A): N 122.253 122.253 120.381 1.872 RESID 23 (A): HA 4.101 4.101 4.345 -0.244 RESID 23 (A): CA 53.226 53.226 54.411 -1.185 RESID 23 (A): CB 15.509 15.509 18.649 -3.140 RESID 24 (K): N 116.889 116.889 115.671 1.218 RESID 24 (K): HA 4.019 4.019 4.298 -0.279 RESID 24 (K): CA 55.745 55.745 58.532 -2.787 RESID 24 (K): CB 29.185 29.185 32.937 -3.752 RESID 25 (K): N 117.772 117.772 120.940 -3.168 RESID 25 (K): HA 4.023 4.023 4.303 -0.280 RESID 25 (K): CA 56.340 56.340 58.481 -2.141 RESID 25 (K): CB 30.202 30.202 32.241 -2.039 RESID 26 (R): N 117.176 117.176 119.598 -2.422 RESID 26 (R): HA 4.057 4.057 4.118 -0.061 RESID 26 (R): CA 53.991 53.991 57.080 -3.088 RESID 26 (R): CB 28.034 28.034 30.577 -2.543 RESID 27 (Y): N 117.344 117.344 118.168 -0.824 RESID 27 (Y): HA 5.082 5.082 4.946 0.136 RESID 27 (Y): CA 52.558 52.558 55.527 -2.969 RESID 27 (Y): CB 35.987 35.987 38.807 -2.821 RESID 28 (P): HA 4.749 4.749 4.497 0.252 RESID 28 (P): CA 62.393 62.393 64.803 -2.410 RESID 28 (P): CB 29.855 29.855 32.241 -2.386 RESID 29 (L): N 117.758 117.758 118.255 -0.497 RESID 29 (L): HA 4.589 4.589 4.497 0.092 RESID 29 (L): CA 51.574 51.574 54.439 -2.865 RESID 29 (L): CB 38.890 38.890 41.988 -3.098 RESID 30 (A): N 122.493 122.493 119.739 2.754 RESID 30 (A): HA 4.851 4.851 5.170 -0.319 RESID 30 (A): CA 48.855 48.855 50.654 -1.800 RESID 30 (A): CB 19.668 19.668 22.188 -2.520 RESID 31 (Q): N 118.936 118.936 117.144 1.792 RESID 31 (Q): HA 4.639 4.639 4.789 -0.150 RESID 31 (Q): CA 51.271 51.271 54.754 -3.483 RESID 31 (Q): CB 28.843 28.843 33.192 -4.349 RESID 32 (V): N 123.815 123.815 122.189 1.626 RESID 32 (V): HA 4.665 4.665 4.409 0.256 RESID 32 (V): CA 60.265 60.265 61.093 -0.828 RESID 32 (V): CB 28.878 28.878 32.612 -3.734 RESID 33 (L): N 128.709 128.709 125.322 3.387 RESID 33 (L): HA 4.242 4.242 4.701 -0.459 RESID 33 (L): CA 53.383 53.383 53.894 -0.511 RESID 33 (L): CB 41.123 41.123 42.295 -1.172 RESID 34 (F): N 114.779 114.779 118.208 -3.429 RESID 34 (F): HA 3.906 3.906 4.783 -0.877 RESID 34 (F): CA 53.915 53.915 56.831 -2.916 RESID 34 (F): CB 40.653 40.653 43.451 -2.798 RESID 35 (K): N 120.077 120.077 120.989 -0.912 RESID 35 (K): HA 5.238 5.238 4.575 0.663 RESID 35 (K): CA 52.297 52.297 55.998 -3.701 RESID 35 (K): CB 32.998 32.998 33.815 -0.817 RESID 36 (Q): N 119.491 119.491 122.489 -2.998 RESID 36 (Q): HA 5.236 5.236 4.887 0.349 RESID 36 (Q): CA 52.197 52.197 54.583 -2.386 RESID 36 (Q): CB 30.609 30.609 33.283 -2.674 RESID 37 (K): N 128.471 128.471 122.365 6.106 RESID 37 (K): HA 4.795 4.795 4.523 0.272 RESID 37 (K): CA 54.661 54.661 56.222 -1.561 RESID 37 (K): CB 31.273 31.273 33.488 -2.215 RESID 38 (V): N 125.112 125.112 115.351 9.761 RESID 38 (V): HA 4.337 4.337 4.569 -0.232 RESID 38 (V): CA 60.252 60.252 60.339 -0.087 RESID 38 (V): CB 30.720 30.720 33.242 -2.522 RESID 39 (W): N 123.085 123.085 123.370 -0.285 RESID 39 (W): HA 4.849 4.849 4.446 0.403 RESID 39 (W): CA 54.206 54.206 58.499 -4.293 RESID 39 (W): CB 30.461 30.461 30.127 0.334 RESID 40 (D): N 123.000 123.000 120.488 2.512 RESID 40 (D): HA 5.128 5.128 4.567 0.561 RESID 40 (D): CA 51.105 51.105 52.909 -1.804 RESID 40 (D): CB 41.077 41.077 43.811 -2.734 RESID 41 (R): N 123.259 123.259 116.363 6.896 RESID 41 (R): HA 4.548 4.548 4.377 0.171 RESID 41 (R): CA 52.623 52.623 55.112 -2.489 RESID 41 (R): CB 31.417 31.417 32.186 -0.769 RESID 42 (K): N 124.798 124.798 118.682 6.116 RESID 42 (K): HA 4.688 4.688 4.523 0.165 RESID 42 (K): CA 53.773 53.773 54.694 -0.921 RESID 42 (K): CB 31.787 31.787 34.197 -2.410 RESID 43 (R): N 124.461 124.461 119.146 5.315 RESID 43 (R): HA 4.649 4.649 4.662 -0.013 RESID 43 (R): CA 52.179 52.179 54.808 -2.629 RESID 43 (R): CB 30.149 30.149 31.231 -1.082 RESID 44 (K): N 121.297 121.297 121.001 0.296 RESID 44 (K): HA 4.023 4.023 4.108 -0.085 RESID 44 (K): CA 56.636 56.636 58.967 -2.331 RESID 44 (K): CB 30.112 30.112 32.222 -2.110 RESID 45 (D): N 115.145 115.145 113.937 1.208 RESID 45 (D): HA 4.750 4.750 4.871 -0.121 RESID 45 (D): CA 51.100 51.100 53.590 -2.490 RESID 45 (D): CB 38.693 38.693 41.617 -2.924 RESID 46 (E): N 118.274 118.274 118.319 -0.045 RESID 46 (E): HA 4.467 4.467 4.661 -0.194 RESID 46 (E): CA 53.722 53.722 55.454 -1.732 RESID 46 (E): CB 30.070 30.070 33.483 -3.413 RESID 47 (A): N 127.506 127.506 120.893 6.613 RESID 47 (A): HA 4.694 4.694 5.013 -0.319 RESID 47 (A): CA 48.108 48.108 50.597 -2.489 RESID 47 (A): CB 18.842 18.842 22.021 -3.179 RESID 48 (V): N 118.088 118.088 113.973 4.115 RESID 48 (V): HA 5.345 5.345 5.185 0.160 RESID 48 (V): CA 57.625 57.625 60.383 -2.758 RESID 48 (V): CB 33.496 33.496 34.744 -1.248 RESID 49 (K): N 124.725 124.725 125.736 -1.011 RESID 49 (K): HA 5.357 5.357 4.808 0.549 RESID 49 (K): CA 52.039 52.039 55.229 -3.190 RESID 50 (Q): N 121.028 121.028 122.505 -1.477 RESID 50 (Q): HA 4.986 4.986 4.639 0.347 RESID 50 (Q): CA 52.113 52.113 55.621 -3.508 RESID 50 (Q): CB 23.684 23.684 30.436 -6.752 RESID 51 (Y): N 124.549 124.549 114.201 10.348 RESID 51 (Y): HA 5.218 5.218 4.874 0.344 RESID 51 (Y): CA 54.550 54.550 57.353 -2.803 RESID 51 (Y): CB 40.280 40.280 42.885 -2.605 RESID 52 (H): N 121.301 121.301 120.353 0.948 RESID 52 (H): HA 5.219 5.219 5.259 -0.040 RESID 52 (H): CA 51.708 51.708 54.009 -2.301 RESID 52 (H): CB 28.907 28.907 32.279 -3.372 RESID 53 (L): N 127.743 127.743 125.407 2.336 RESID 53 (L): HA 5.208 5.208 4.776 0.432 RESID 53 (L): CA 50.887 50.887 52.633 -1.746 RESID 53 (L): CB 42.084 42.084 44.276 -2.192 RESID 54 (T): N 117.996 117.996 116.266 1.730 RESID 54 (T): HA 4.600 4.600 4.327 0.273 RESID 54 (T): CA 59.774 59.774 61.729 -1.955 RESID 54 (T): CB 67.153 67.153 69.813 -2.660 RESID 55 (L): N 129.329 129.329 126.907 2.422 RESID 55 (L): HA 5.074 5.074 4.861 0.213 RESID 55 (L): CA 50.769 50.769 53.661 -2.892 RESID 55 (L): CB 42.090 42.090 42.035 0.055 RESID 56 (R): N 117.231 117.231 120.656 -3.425 RESID 56 (R): HA 5.357 5.357 5.096 0.261 RESID 56 (R): CA 51.875 51.875 54.960 -3.085 RESID 56 (R): CB 31.945 31.945 33.744 -1.799 RESID 57 (E): N 128.411 128.411 127.678 0.733 RESID 57 (E): HA 4.691 4.691 4.845 -0.154 RESID 57 (E): CA 52.864 52.864 55.547 -2.683 RESID 57 (E): CB 29.942 29.942 32.592 -2.650 RESID 58 (G): N 118.265 118.265 116.989 1.276 RESID 58 (G): CA 44.943 44.943 46.891 -1.948 RESID 59 (S): N 122.061 122.061 116.090 5.971 RESID 59 (S): HA 4.567 4.567 4.470 0.097 RESID 59 (S): CA 55.730 55.730 57.651 -1.921 RESID 59 (S): CB 61.262 61.262 65.309 -4.047 RESID 60 (K): N 124.154 124.154 124.255 -0.101 RESID 60 (K): HA 4.620 4.620 4.349 0.271 RESID 60 (K): CA 53.444 53.444 56.595 -3.151 RESID 60 (K): CB 32.144 32.144 33.906 -1.762 RESID 61 (E): N 125.701 125.701 122.655 3.046 RESID 61 (E): HA 5.514 5.514 5.393 0.121 RESID 61 (E): CA 52.106 52.106 55.244 -3.138 RESID 61 (E): CB 29.540 29.540 32.688 -3.148 RESID 62 (F): N 121.360 121.360 119.139 2.221 RESID 62 (F): HA 5.046 5.046 4.857 0.189 RESID 62 (F): CA 53.363 53.363 56.018 -2.655 RESID 62 (F): CB 37.799 37.799 41.493 -3.694 RESID 63 (G): N 107.546 107.546 107.611 -0.065 RESID 63 (G): CA 41.632 41.632 43.414 -1.782 RESID 64 (V): N 115.031 115.031 116.008 -0.977 RESID 64 (V): HA 5.020 5.020 4.843 0.177 RESID 64 (V): CA 57.030 57.030 59.141 -2.111 RESID 64 (V): CB 34.152 34.152 35.072 -0.920 RESID 65 (F): N 122.208 122.208 121.710 0.498 RESID 65 (F): HA 5.632 5.632 5.440 0.192 RESID 65 (F): CA 54.000 54.000 56.474 -2.474 RESID 65 (F): CB 39.295 39.295 42.553 -3.258 RESID 66 (V): N 123.832 123.832 125.176 -1.344 RESID 66 (V): HA 5.157 5.157 4.603 0.554 RESID 66 (V): CA 58.634 58.634 61.532 -2.898 RESID 66 (V): CB 32.312 32.312 32.416 -0.104 RESID 67 (T): N 125.293 125.293 124.945 0.348 RESID 67 (T): CA 57.150 57.150 64.339 -7.189 RESID 67 (T): CB 67.050 67.050 69.126 -2.076 RESID 68 (I): N 128.624 128.624 129.229 -0.605 RESID 68 (I): HA 4.863 4.863 4.451 0.412 RESID 68 (I): CA 58.233 58.233 60.375 -2.142 RESID 68 (I): CB 39.314 39.314 40.438 -1.124 RESID 69 (S): N 122.023 122.023 123.081 -1.058 RESID 69 (S): HA 5.804 5.804 5.281 0.523 RESID 69 (S): CA 53.530 53.530 58.355 -4.825 RESID 69 (S): CB 61.921 61.921 64.065 -2.144 RESID 70 (F): N 123.800 123.800 123.047 0.753 RESID 70 (F): HA 5.377 5.377 5.404 -0.027 RESID 70 (F): CA 53.143 53.143 54.821 -1.678 RESID 70 (F): CB 40.368 40.368 41.341 -0.973 RESID 71 (D): N 121.547 121.547 119.278 2.269 RESID 71 (D): HA 5.099 5.099 5.123 -0.024 RESID 71 (D): CA 48.222 48.222 50.562 -2.340 RESID 71 (D): CB 40.845 40.845 43.881 -3.036 RESID 72 (P): HA 4.365 4.365 4.438 -0.073 RESID 72 (P): CA 61.599 61.599 64.357 -2.758 RESID 72 (P): CB 29.666 29.666 32.020 -2.353 RESID 73 (Y): N 118.085 118.085 120.490 -2.405 RESID 73 (Y): HA 4.626 4.626 4.327 0.299 RESID 73 (Y): CA 57.330 57.330 60.369 -3.039 RESID 73 (Y): CB 35.580 35.580 38.160 -2.580 RESID 74 (S): N 113.942 113.942 110.816 3.126 RESID 74 (S): HA 4.506 4.506 4.668 -0.162 RESID 74 (S): CA 56.253 56.253 58.330 -2.077 RESID 74 (S): CB 62.670 62.670 63.681 -1.011 RESID 75 (Q): N 115.717 115.717 118.318 -2.601 RESID 75 (Q): HA 4.244 4.244 4.602 -0.358 RESID 75 (Q): CA 55.572 55.572 56.958 -1.386 RESID 75 (Q): CB 23.623 23.623 27.428 -3.805 RESID 76 (K): N 119.205 119.205 119.070 0.135 RESID 76 (K): HA 4.444 4.444 4.356 0.088 RESID 76 (K): CA 54.013 54.013 55.792 -1.779 RESID 76 (K): CB 31.375 31.375 32.297 -0.922 RESID 77 (V): N 125.587 125.587 125.848 -0.261 RESID 77 (V): HA 4.004 4.004 3.979 0.025 RESID 77 (V): CA 61.558 61.558 62.959 -1.401 RESID 77 (V): CB 30.401 30.401 32.421 -2.020 RESID 78 (N): N 126.604 126.604 127.508 -0.904 RESID 78 (N): HA 4.950 4.950 4.608 0.342 RESID 78 (N): CA 51.577 51.577 55.547 -3.970 RESID 78 (N): CB 37.361 37.361 39.164 -1.803 RESID 79 (K): N 118.463 118.463 116.563 1.900 RESID 79 (K): HA 4.618 4.618 4.626 -0.008 RESID 79 (K): CA 53.572 53.572 55.315 -1.743 RESID 79 (K): CB 33.529 33.529 36.331 -2.802 RESID 80 (I): N 123.294 123.294 118.827 4.467 RESID 80 (I): HA 5.071 5.071 5.095 -0.024 RESID 80 (I): CA 57.696 57.696 59.638 -1.942 RESID 80 (I): CB 38.260 38.260 41.033 -2.773 RESID 81 (A): N 130.466 130.466 126.321 4.145 RESID 81 (A): HA 5.036 5.036 4.776 0.260 RESID 81 (A): CA 48.222 48.222 50.994 -2.772 RESID 81 (A): CB 20.074 20.074 22.527 -2.453 RESID 82 (I): N 122.249 122.249 119.247 3.002 RESID 82 (I): HA 5.242 5.242 5.057 0.185 RESID 82 (I): CA 57.675 57.675 59.878 -2.203 RESID 82 (I): CB 37.792 37.792 41.816 -4.024 RESID 83 (L): N 129.605 129.605 125.679 3.926 RESID 83 (L): HA 4.954 4.954 4.951 0.003 RESID 83 (L): CA 51.332 51.332 54.049 -2.717 RESID 83 (L): CB 43.475 43.475 46.658 -3.183 RESID 84 (E): N 125.594 125.594 123.807 1.787 RESID 84 (E): HA 4.712 4.712 4.732 -0.020 RESID 84 (E): CA 54.390 54.390 55.048 -0.658 RESID 84 (E): CB 28.122 28.122 32.562 -4.441 RESID 85 (E): N 123.904 123.904 126.813 -2.909 RESID 85 (E): HA 4.429 4.429 4.443 -0.014 RESID 85 (E): CA 53.896 53.896 56.417 -2.521 RESID 85 (E): CB 28.642 28.642 30.913 -2.271 RESID 86 (Y): N 123.323 123.323 118.787 4.536 RESID 86 (Y): HA 4.721 4.721 4.752 -0.031 RESID 86 (Y): CA 53.909 53.909 57.395 -3.486 RESID 86 (Y): CB 36.596 36.596 39.672 -3.076 N HA C CA CB H RESID 3 (E): -0.004 -0.077 ----- 3.051 -0.491 ----- RESID 4 (T): 8.916 0.454 ----- -2.228 -2.767 ----- RESID 5 (P): ----- ----- ----- -2.593 -0.618 ----- RESID 6 (L): -0.099 -0.253 ----- -1.739 -1.583 ----- RESID 8 (T): 5.469 -0.076 ----- -2.478 -1.660 ----- RESID 9 (A): 2.158 -0.264 ----- -1.978 -3.471 ----- RESID 10 (R): -0.258 0.206 ----- -3.141 -0.852 ----- RESID 11 (H): -6.343 0.128 ----- -2.793 -3.458 ----- RESID 12 (M): -0.597 -0.315 ----- -2.013 -4.104 ----- RESID 13 (S): 2.983 0.084 ----- -2.508 -2.531 ----- RESID 14 (K): -1.166 0.074 ----- -2.896 -2.366 ----- RESID 15 (W): 2.378 -0.457 ----- -0.785 -2.679 ----- RESID 16 (E): 1.392 0.034 ----- -1.810 -1.445 ----- RESID 17 (E): 2.159 -0.357 ----- -0.912 -3.037 ----- RESID 18 (I): -2.843 -0.038 ----- -3.061 -2.060 ----- RESID 19 (A): -0.109 -0.071 ----- -2.273 -2.900 ----- RESID 20 (V): -2.388 -0.048 ----- -1.918 -2.100 ----- RESID 21 (K): -0.004 -0.007 ----- -2.647 1.347 ----- RESID 22 (E): 0.033 -0.066 ----- -3.052 -3.493 ----- RESID 23 (A): 1.872 -0.244 ----- -1.185 -3.140 ----- RESID 24 (K): 1.218 -0.279 ----- -2.787 -3.752 ----- RESID 25 (K): -3.168 -0.280 ----- -2.141 -2.039 ----- RESID 26 (R): -2.422 -0.061 ----- -3.088 -2.543 ----- RESID 27 (Y): -0.824 0.136 ----- -2.969 -2.821 ----- RESID 28 (P): ----- 0.252 ----- -2.410 -2.386 ----- RESID 29 (L): -0.497 0.092 ----- -2.865 -3.098 ----- RESID 30 (A): 2.754 -0.319 ----- -1.800 -2.520 ----- RESID 31 (Q): 1.792 -0.150 ----- -3.483 -4.349 ----- RESID 32 (V): 1.626 0.256 ----- -0.828 -3.734 ----- RESID 33 (L): 3.387 -0.459 ----- -0.511 -1.172 ----- RESID 34 (F): -3.429 -0.877 ----- -2.916 -2.798 ----- RESID 35 (K): -0.912 0.663 ----- -3.701 -0.817 ----- RESID 36 (Q): -2.998 0.349 ----- -2.386 -2.674 ----- RESID 37 (K): 6.106 0.272 ----- -1.561 -2.215 ----- RESID 38 (V): 9.761 -0.232 ----- -0.087 -2.522 ----- RESID 39 (W): -0.285 0.403 ----- -4.293 0.334 ----- RESID 40 (D): 2.512 0.561 ----- -1.804 -2.734 ----- RESID 41 (R): 6.896 0.171 ----- -2.489 -0.769 ----- RESID 42 (K): 6.116 0.165 ----- -0.921 -2.410 ----- RESID 43 (R): 5.315 -0.013 ----- -2.629 -1.082 ----- RESID 44 (K): 0.296 -0.085 ----- -2.331 -2.110 ----- RESID 45 (D): 1.208 -0.121 ----- -2.490 -2.924 ----- RESID 46 (E): -0.045 -0.194 ----- -1.732 -3.413 ----- RESID 47 (A): 6.613 -0.319 ----- -2.489 -3.179 ----- RESID 48 (V): 4.115 0.160 ----- -2.758 -1.248 ----- RESID 49 (K): -1.011 0.549 ----- -3.190 ----- ----- RESID 50 (Q): -1.477 0.347 ----- -3.508 -6.752 ----- RESID 51 (Y): 10.348 0.344 ----- -2.803 -2.605 ----- RESID 52 (H): 0.948 -0.040 ----- -2.301 -3.372 ----- RESID 53 (L): 2.336 0.432 ----- -1.746 -2.192 ----- RESID 54 (T): 1.730 0.273 ----- -1.955 -2.660 ----- RESID 55 (L): 2.422 0.213 ----- -2.892 0.055 ----- RESID 56 (R): -3.425 0.261 ----- -3.085 -1.799 ----- RESID 57 (E): 0.733 -0.154 ----- -2.683 -2.650 ----- RESID 58 (G): 1.276 ----- ----- -1.948 ----- ----- RESID 59 (S): 5.971 0.097 ----- -1.921 -4.047 ----- RESID 60 (K): -0.101 0.271 ----- -3.151 -1.762 ----- RESID 61 (E): 3.046 0.121 ----- -3.138 -3.148 ----- RESID 62 (F): 2.221 0.189 ----- -2.655 -3.694 ----- RESID 63 (G): -0.065 ----- ----- -1.782 ----- ----- RESID 64 (V): -0.977 0.177 ----- -2.111 -0.920 ----- RESID 65 (F): 0.498 0.192 ----- -2.474 -3.258 ----- RESID 66 (V): -1.344 0.554 ----- -2.898 -0.104 ----- RESID 67 (T): 0.348 ----- ----- -7.189 -2.076 ----- RESID 68 (I): -0.605 0.412 ----- -2.142 -1.124 ----- RESID 69 (S): -1.058 0.523 ----- -4.825 -2.144 ----- RESID 70 (F): 0.753 -0.027 ----- -1.678 -0.973 ----- RESID 71 (D): 2.269 -0.024 ----- -2.340 -3.036 ----- RESID 72 (P): ----- -0.073 ----- -2.758 -2.353 ----- RESID 73 (Y): -2.405 0.299 ----- -3.039 -2.580 ----- RESID 74 (S): 3.126 -0.162 ----- -2.077 -1.011 ----- RESID 75 (Q): -2.601 -0.358 ----- -1.386 -3.805 ----- RESID 76 (K): 0.135 0.088 ----- -1.779 -0.922 ----- RESID 77 (V): -0.261 0.025 ----- -1.401 -2.020 ----- RESID 78 (N): -0.904 0.342 ----- -3.970 -1.803 ----- RESID 79 (K): 1.900 -0.008 ----- -1.743 -2.802 ----- RESID 80 (I): 4.467 -0.024 ----- -1.942 -2.773 ----- RESID 81 (A): 4.145 0.260 ----- -2.772 -2.453 ----- RESID 82 (I): 3.002 0.185 ----- -2.203 -4.024 ----- RESID 83 (L): 3.926 0.003 ----- -2.717 -3.183 ----- RESID 84 (E): 1.787 -0.020 ----- -0.658 -4.441 ----- RESID 85 (E): -2.909 -0.014 ----- -2.521 -2.271 ----- RESID 86 (Y): 4.536 -0.031 ----- -3.486 -3.076 ----- DATA CS_STAT_INFO N RMS: 3.332 ppm Count: 81 Average Difference: -1.225 +/- 3.118 ppm DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 79 Average Difference: -0.051 +/- 0.276 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.614 ppm Count: 84 Average Difference: 2.353 +/- 1.144 ppm DATA CS_STAT_INFO CB RMS: 2.661 ppm Count: 81 Average Difference: 2.362 +/- 1.234 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.598 120.598 121.566 -0.968 RESID 2 (E): CA 53.965 53.965 56.078 -2.113 RESID 2 (E): CB 27.978 27.978 30.216 -2.238 RESID 3 (E): N 120.984 120.984 123.841 -2.857 RESID 3 (E): HA 4.198 4.198 4.060 0.138 RESID 3 (E): CA 60.035 60.035 58.427 1.608 RESID 3 (E): CB 30.268 30.268 30.097 0.171 RESID 4 (T): N 117.936 117.936 107.968 9.968 RESID 4 (T): HA 4.665 4.665 4.570 0.095 RESID 4 (T): CA 57.307 57.307 58.615 -1.308 RESID 4 (T): CB 67.215 67.215 70.094 -2.878 RESID 5 (P): CA 60.740 60.740 63.589 -2.849 RESID 5 (P): CB 29.700 29.700 32.063 -2.363 RESID 6 (L): N 122.097 122.097 121.449 0.648 RESID 6 (L): HA 4.381 4.381 4.406 -0.025 RESID 6 (L): CA 53.015 53.015 54.087 -1.073 RESID 6 (L): CB 40.054 40.054 40.099 -0.045 RESID 8 (T): N 116.987 116.987 118.623 -1.636 RESID 8 (T): HA 4.348 4.348 4.419 -0.071 RESID 8 (T): CA 59.340 59.340 62.254 -2.914 RESID 8 (T): CB 67.234 67.234 68.459 -1.225 RESID 9 (A): N 125.944 125.944 127.503 -1.559 RESID 9 (A): HA 4.374 4.374 4.541 -0.167 RESID 9 (A): CA 50.009 50.009 52.477 -2.468 RESID 9 (A): CB 16.807 16.807 20.700 -3.893 RESID 10 (R): N 119.637 119.637 121.806 -2.169 RESID 10 (R): HA 4.323 4.323 4.636 -0.313 RESID 10 (R): CA 53.532 53.532 55.491 -1.959 RESID 10 (R): CB 28.492 28.492 32.181 -3.689 RESID 11 (H): N 119.667 119.667 119.306 0.361 RESID 11 (H): HA 4.717 4.717 4.365 0.352 RESID 11 (H): CA 52.790 52.790 56.242 -3.452 RESID 11 (H): CB 27.033 27.033 29.362 -2.329 RESID 12 (M): N 122.280 122.280 119.419 2.861 RESID 12 (M): HA 4.543 4.543 4.314 0.229 RESID 12 (M): CA 53.058 53.058 55.951 -2.893 RESID 12 (M): CB 29.647 29.647 32.737 -3.091 RESID 13 (S): N 118.363 118.363 120.213 -1.850 RESID 13 (S): HA 4.515 4.515 4.410 0.105 RESID 13 (S): CA 55.083 55.083 58.659 -3.576 RESID 13 (S): CB 62.243 62.243 64.427 -2.184 RESID 14 (K): N 123.039 123.039 124.034 -0.995 RESID 14 (K): HA 3.926 3.926 3.906 0.020 RESID 14 (K): CA 55.880 55.880 58.482 -2.602 RESID 14 (K): CB 29.495 29.495 31.976 -2.481 RESID 15 (W): N 118.585 118.585 116.618 1.967 RESID 15 (W): HA 4.379 4.379 4.902 -0.523 RESID 15 (W): CA 55.569 55.569 56.519 -0.950 RESID 15 (W): CB 27.426 27.426 30.234 -2.808 RESID 16 (E): N 119.418 119.418 121.332 -1.914 RESID 16 (E): HA 2.976 2.976 3.555 -0.579 RESID 16 (E): CA 56.540 56.540 60.146 -3.606 RESID 16 (E): CB 27.787 27.787 29.327 -1.540 RESID 17 (E): N 117.377 117.377 117.813 -0.436 RESID 17 (E): HA 3.910 3.910 4.092 -0.182 RESID 17 (E): CA 56.898 56.898 59.151 -2.253 RESID 17 (E): CB 26.853 26.853 29.565 -2.712 RESID 18 (I): N 119.807 119.807 120.363 -0.556 RESID 18 (I): HA 3.668 3.668 3.780 -0.112 RESID 18 (I): CA 62.745 62.745 65.359 -2.614 RESID 18 (I): CB 35.663 35.663 37.825 -2.162 RESID 19 (A): N 121.744 121.744 120.838 0.906 RESID 19 (A): HA 3.955 3.955 4.080 -0.125 RESID 19 (A): CA 53.443 53.443 55.324 -1.881 RESID 19 (A): CB 15.274 15.274 18.489 -3.215 RESID 20 (V): N 115.918 115.918 118.202 -2.284 RESID 20 (V): HA 3.399 3.399 3.673 -0.274 RESID 20 (V): CA 64.329 64.329 65.889 -1.560 RESID 20 (V): CB 29.404 29.404 32.061 -2.657 RESID 21 (K): N 119.785 119.785 119.526 0.259 RESID 21 (K): HA 3.921 3.921 3.997 -0.076 RESID 21 (K): CA 57.442 57.442 59.741 -2.299 RESID 21 (K): CB 33.512 33.512 31.850 1.662 RESID 22 (E): N 118.955 118.955 120.404 -1.449 RESID 22 (E): HA 4.069 4.069 4.108 -0.039 RESID 22 (E): CA 56.261 56.261 59.479 -3.218 RESID 22 (E): CB 26.096 26.096 29.517 -3.421 RESID 23 (A): N 122.253 122.253 119.290 2.963 RESID 23 (A): HA 4.101 4.101 4.377 -0.276 RESID 23 (A): CA 53.226 53.226 54.148 -0.922 RESID 23 (A): CB 15.509 15.509 18.599 -3.090 RESID 24 (K): N 116.889 116.889 115.583 1.306 RESID 24 (K): HA 4.019 4.019 4.447 -0.428 RESID 24 (K): CA 55.745 55.745 57.601 -1.856 RESID 24 (K): CB 29.185 29.185 33.428 -4.243 RESID 25 (K): N 117.772 117.772 121.426 -3.654 RESID 25 (K): HA 4.023 4.023 4.180 -0.157 RESID 25 (K): CA 56.340 56.340 59.011 -2.671 RESID 25 (K): CB 30.202 30.202 32.236 -2.034 RESID 26 (R): N 117.176 117.176 118.400 -1.224 RESID 26 (R): HA 4.057 4.057 4.060 -0.003 RESID 26 (R): CA 53.991 53.991 57.247 -3.256 RESID 26 (R): CB 28.034 28.034 30.609 -2.575 RESID 27 (Y): N 117.344 117.344 118.408 -1.064 RESID 27 (Y): HA 5.082 5.082 4.918 0.164 RESID 27 (Y): CA 52.558 52.558 54.741 -2.183 RESID 27 (Y): CB 35.987 35.987 39.331 -3.344 RESID 28 (P): HA 4.749 4.749 4.523 0.226 RESID 28 (P): CA 62.393 62.393 64.570 -2.177 RESID 28 (P): CB 29.855 29.855 32.318 -2.463 RESID 29 (L): N 117.758 117.758 117.895 -0.137 RESID 29 (L): HA 4.589 4.589 4.649 -0.060 RESID 29 (L): CA 51.574 51.574 54.029 -2.455 RESID 29 (L): CB 38.890 38.890 41.843 -2.953 RESID 30 (A): N 122.493 122.493 119.263 3.230 RESID 30 (A): HA 4.851 4.851 5.026 -0.175 RESID 30 (A): CA 48.855 48.855 50.854 -1.999 RESID 30 (A): CB 19.668 19.668 22.092 -2.424 RESID 31 (Q): N 118.936 118.936 117.990 0.946 RESID 31 (Q): HA 4.639 4.639 4.692 -0.053 RESID 31 (Q): CA 51.271 51.271 54.613 -3.342 RESID 31 (Q): CB 28.843 28.843 32.554 -3.711 RESID 32 (V): N 123.815 123.815 122.982 0.833 RESID 32 (V): HA 4.665 4.665 4.303 0.362 RESID 32 (V): CA 60.265 60.265 61.463 -1.198 RESID 32 (V): CB 28.878 28.878 32.379 -3.501 RESID 33 (L): N 128.709 128.709 124.314 4.395 RESID 33 (L): HA 4.242 4.242 4.761 -0.519 RESID 33 (L): CA 53.383 53.383 53.347 0.035 RESID 33 (L): CB 41.123 41.123 41.831 -0.708 RESID 34 (F): N 114.779 114.779 120.863 -6.084 RESID 34 (F): HA 3.906 3.906 4.682 -0.776 RESID 34 (F): CA 53.915 53.915 57.544 -3.629 RESID 34 (F): CB 40.653 40.653 42.324 -1.671 RESID 35 (K): N 120.077 120.077 124.486 -4.409 RESID 35 (K): HA 5.238 5.238 4.617 0.621 RESID 35 (K): CA 52.297 52.297 55.446 -3.149 RESID 35 (K): CB 32.998 32.998 32.894 0.104 RESID 36 (Q): N 119.491 119.491 122.009 -2.518 RESID 36 (Q): HA 5.236 5.236 4.606 0.630 RESID 36 (Q): CA 52.197 52.197 56.442 -4.245 RESID 36 (Q): CB 30.609 30.609 30.654 -0.045 RESID 37 (K): N 128.471 128.471 121.831 6.640 RESID 37 (K): HA 4.795 4.795 4.415 0.380 RESID 37 (K): CA 54.661 54.661 56.902 -2.241 RESID 37 (K): CB 31.273 31.273 33.294 -2.021 RESID 38 (V): N 125.112 125.112 118.936 6.176 RESID 38 (V): HA 4.337 4.337 4.480 -0.143 RESID 38 (V): CA 60.252 60.252 60.420 -0.169 RESID 38 (V): CB 30.720 30.720 34.259 -3.539 RESID 39 (W): N 123.085 123.085 125.521 -2.436 RESID 39 (W): HA 4.849 4.849 4.533 0.316 RESID 39 (W): CA 54.206 54.206 58.495 -4.289 RESID 39 (W): CB 30.461 30.461 29.864 0.597 RESID 40 (D): N 123.000 123.000 122.234 0.766 RESID 40 (D): HA 5.128 5.128 4.726 0.402 RESID 40 (D): CA 51.105 51.105 52.745 -1.639 RESID 40 (D): CB 41.077 41.077 43.813 -2.736 RESID 41 (R): N 123.259 123.259 118.082 5.177 RESID 41 (R): HA 4.548 4.548 4.254 0.294 RESID 41 (R): CA 52.623 52.623 54.903 -2.280 RESID 41 (R): CB 31.417 31.417 33.650 -2.232 RESID 42 (K): N 124.798 124.798 120.735 4.063 RESID 42 (K): HA 4.688 4.688 4.443 0.245 RESID 42 (K): CA 53.773 53.773 54.858 -1.085 RESID 42 (K): CB 31.787 31.787 35.664 -3.877 RESID 43 (R): N 124.461 124.461 119.229 5.232 RESID 43 (R): HA 4.649 4.649 4.707 -0.058 RESID 43 (R): CA 52.179 52.179 53.551 -1.372 RESID 43 (R): CB 30.149 30.149 30.953 -0.804 RESID 44 (K): N 121.297 121.297 121.661 -0.364 RESID 44 (K): HA 4.023 4.023 4.107 -0.084 RESID 44 (K): CA 56.636 56.636 59.014 -2.378 RESID 44 (K): CB 30.112 30.112 32.237 -2.125 RESID 45 (D): N 115.145 115.145 115.645 -0.500 RESID 45 (D): HA 4.750 4.750 4.899 -0.149 RESID 45 (D): CA 51.100 51.100 53.827 -2.727 RESID 45 (D): CB 38.693 38.693 41.122 -2.429 RESID 46 (E): N 118.274 118.274 118.912 -0.638 RESID 46 (E): HA 4.467 4.467 4.827 -0.360 RESID 46 (E): CA 53.722 53.722 55.667 -1.945 RESID 46 (E): CB 30.070 30.070 34.363 -4.293 RESID 47 (A): N 127.506 127.506 122.420 5.086 RESID 47 (A): HA 4.694 4.694 4.580 0.114 RESID 47 (A): CA 48.108 48.108 50.550 -2.442 RESID 47 (A): CB 18.842 18.842 22.345 -3.503 RESID 48 (V): N 118.088 118.088 120.593 -2.505 RESID 48 (V): HA 5.345 5.345 4.449 0.896 RESID 48 (V): CA 57.625 57.625 61.438 -3.812 RESID 48 (V): CB 33.496 33.496 34.245 -0.749 RESID 49 (K): N 124.725 124.725 126.526 -1.801 RESID 49 (K): HA 5.357 5.357 4.662 0.695 RESID 49 (K): CA 52.039 52.039 55.728 -3.689 RESID 50 (Q): N 121.028 121.028 122.626 -1.598 RESID 50 (Q): HA 4.986 4.986 4.572 0.414 RESID 50 (Q): CA 52.113 52.113 53.506 -1.393 RESID 50 (Q): CB 23.684 23.684 32.601 -8.917 RESID 51 (Y): N 124.549 124.549 116.840 7.709 RESID 51 (Y): HA 5.218 5.218 4.905 0.313 RESID 51 (Y): CA 54.550 54.550 57.147 -2.597 RESID 51 (Y): CB 40.280 40.280 42.791 -2.511 RESID 52 (H): N 121.301 121.301 119.483 1.818 RESID 52 (H): HA 5.219 5.219 5.035 0.184 RESID 52 (H): CA 51.708 51.708 54.621 -2.913 RESID 52 (H): CB 28.907 28.907 32.652 -3.745 RESID 53 (L): N 127.743 127.743 124.935 2.808 RESID 53 (L): HA 5.208 5.208 4.816 0.392 RESID 53 (L): CA 50.887 50.887 54.009 -3.122 RESID 53 (L): CB 42.084 42.084 46.895 -4.811 RESID 54 (T): N 117.996 117.996 117.136 0.860 RESID 54 (T): HA 4.600 4.600 4.562 0.038 RESID 54 (T): CA 59.774 59.774 61.532 -1.758 RESID 54 (T): CB 67.153 67.153 70.347 -3.194 RESID 55 (L): N 129.329 129.329 125.346 3.983 RESID 55 (L): HA 5.074 5.074 4.719 0.355 RESID 55 (L): CA 50.769 50.769 53.131 -2.362 RESID 55 (L): CB 42.090 42.090 42.612 -0.522 RESID 56 (R): N 117.231 117.231 120.421 -3.190 RESID 56 (R): HA 5.357 5.357 4.757 0.600 RESID 56 (R): CA 51.875 51.875 54.984 -3.109 RESID 56 (R): CB 31.945 31.945 32.519 -0.574 RESID 57 (E): N 128.411 128.411 129.206 -0.795 RESID 57 (E): HA 4.691 4.691 4.904 -0.213 RESID 57 (E): CA 52.864 52.864 55.075 -2.211 RESID 57 (E): CB 29.942 29.942 31.517 -1.575 RESID 58 (G): N 118.265 118.265 116.992 1.273 RESID 58 (G): CA 44.943 44.943 47.175 -2.232 RESID 59 (S): N 122.061 122.061 120.372 1.689 RESID 59 (S): HA 4.567 4.567 4.613 -0.046 RESID 59 (S): CA 55.730 55.730 58.286 -2.557 RESID 59 (S): CB 61.262 61.262 63.524 -2.262 RESID 60 (K): N 124.154 124.154 122.601 1.553 RESID 60 (K): HA 4.620 4.620 4.673 -0.053 RESID 60 (K): CA 53.444 53.444 55.751 -2.307 RESID 60 (K): CB 32.144 32.144 35.322 -3.178 RESID 61 (E): N 125.701 125.701 123.286 2.415 RESID 61 (E): HA 5.514 5.514 5.320 0.194 RESID 61 (E): CA 52.106 52.106 55.297 -3.191 RESID 61 (E): CB 29.540 29.540 32.549 -3.009 RESID 62 (F): N 121.360 121.360 120.064 1.296 RESID 62 (F): HA 5.046 5.046 4.890 0.156 RESID 62 (F): CA 53.363 53.363 55.842 -2.479 RESID 62 (F): CB 37.799 37.799 41.273 -3.474 RESID 63 (G): N 107.546 107.546 109.710 -2.164 RESID 63 (G): CA 41.632 41.632 44.221 -2.589 RESID 64 (V): N 115.031 115.031 118.870 -3.839 RESID 64 (V): HA 5.020 5.020 4.724 0.296 RESID 64 (V): CA 57.030 57.030 60.097 -3.067 RESID 64 (V): CB 34.152 34.152 34.550 -0.398 RESID 65 (F): N 122.208 122.208 125.822 -3.614 RESID 65 (F): HA 5.632 5.632 4.868 0.764 RESID 65 (F): CA 54.000 54.000 58.781 -4.781 RESID 65 (F): CB 39.295 39.295 40.108 -0.813 RESID 66 (V): N 123.832 123.832 118.284 5.548 RESID 66 (V): HA 5.157 5.157 4.456 0.701 RESID 66 (V): CA 58.634 58.634 61.423 -2.789 RESID 66 (V): CB 32.312 32.312 35.273 -2.961 RESID 67 (T): N 125.293 125.293 123.231 2.062 RESID 67 (T): CA 57.150 57.150 62.004 -4.854 RESID 67 (T): CB 67.050 67.050 69.901 -2.851 RESID 68 (I): N 128.624 128.624 128.711 -0.087 RESID 68 (I): HA 4.863 4.863 4.565 0.298 RESID 68 (I): CA 58.233 58.233 60.555 -2.322 RESID 68 (I): CB 39.314 39.314 40.587 -1.273 RESID 69 (S): N 122.023 122.023 122.065 -0.042 RESID 69 (S): HA 5.804 5.804 5.123 0.681 RESID 69 (S): CA 53.530 53.530 57.197 -3.667 RESID 69 (S): CB 61.921 61.921 65.134 -3.213 RESID 70 (F): N 123.800 123.800 121.696 2.104 RESID 70 (F): HA 5.377 5.377 5.510 -0.133 RESID 70 (F): CA 53.143 53.143 55.352 -2.209 RESID 70 (F): CB 40.368 40.368 41.702 -1.334 RESID 71 (D): N 121.547 121.547 119.446 2.101 RESID 71 (D): HA 5.099 5.099 5.178 -0.079 RESID 71 (D): CA 48.222 48.222 50.386 -2.164 RESID 71 (D): CB 40.845 40.845 44.629 -3.784 RESID 72 (P): HA 4.365 4.365 4.544 -0.179 RESID 72 (P): CA 61.599 61.599 64.197 -2.598 RESID 72 (P): CB 29.666 29.666 32.099 -2.433 RESID 73 (Y): N 118.085 118.085 120.073 -1.988 RESID 73 (Y): HA 4.626 4.626 4.364 0.262 RESID 73 (Y): CA 57.330 57.330 60.047 -2.717 RESID 73 (Y): CB 35.580 35.580 38.570 -2.990 RESID 74 (S): N 113.942 113.942 110.887 3.055 RESID 74 (S): HA 4.506 4.506 4.620 -0.114 RESID 74 (S): CA 56.253 56.253 58.048 -1.795 RESID 74 (S): CB 62.670 62.670 63.929 -1.259 RESID 75 (Q): N 115.717 115.717 119.165 -3.448 RESID 75 (Q): HA 4.244 4.244 4.570 -0.326 RESID 75 (Q): CA 55.572 55.572 57.081 -1.509 RESID 75 (Q): CB 23.623 23.623 26.558 -2.934 RESID 76 (K): N 119.205 119.205 120.866 -1.661 RESID 76 (K): HA 4.444 4.444 4.314 0.130 RESID 76 (K): CA 54.013 54.013 56.300 -2.287 RESID 76 (K): CB 31.375 31.375 33.126 -1.751 RESID 77 (V): N 125.587 125.587 126.241 -0.654 RESID 77 (V): HA 4.004 4.004 3.926 0.078 RESID 77 (V): CA 61.558 61.558 63.830 -2.272 RESID 77 (V): CB 30.401 30.401 31.367 -0.966 RESID 78 (N): N 126.604 126.604 128.475 -1.871 RESID 78 (N): HA 4.950 4.950 4.809 0.141 RESID 78 (N): CA 51.577 51.577 54.776 -3.199 RESID 78 (N): CB 37.361 37.361 39.571 -2.210 RESID 79 (K): N 118.463 118.463 118.338 0.125 RESID 79 (K): HA 4.618 4.618 4.756 -0.138 RESID 79 (K): CA 53.572 53.572 55.326 -1.754 RESID 79 (K): CB 33.529 33.529 36.960 -3.431 RESID 80 (I): N 123.294 123.294 119.352 3.942 RESID 80 (I): HA 5.071 5.071 5.050 0.021 RESID 80 (I): CA 57.696 57.696 59.877 -2.181 RESID 80 (I): CB 38.260 38.260 40.994 -2.734 RESID 81 (A): N 130.466 130.466 127.365 3.101 RESID 81 (A): HA 5.036 5.036 4.776 0.260 RESID 81 (A): CA 48.222 48.222 51.132 -2.910 RESID 81 (A): CB 20.074 20.074 22.263 -2.189 RESID 82 (I): N 122.249 122.249 118.726 3.523 RESID 82 (I): HA 5.242 5.242 4.576 0.666 RESID 82 (I): CA 57.675 57.675 59.959 -2.284 RESID 82 (I): CB 37.792 37.792 41.625 -3.833 RESID 83 (L): N 129.605 129.605 123.063 6.542 RESID 83 (L): HA 4.954 4.954 4.999 -0.045 RESID 83 (L): CA 51.332 51.332 53.487 -2.155 RESID 83 (L): CB 43.475 43.475 46.566 -3.091 RESID 84 (E): N 125.594 125.594 119.919 5.675 RESID 84 (E): HA 4.712 4.712 4.699 0.013 RESID 84 (E): CA 54.390 54.390 55.325 -0.935 RESID 84 (E): CB 28.122 28.122 33.214 -5.092 RESID 85 (E): N 123.904 123.904 126.038 -2.134 RESID 85 (E): HA 4.429 4.429 4.496 -0.067 RESID 85 (E): CA 53.896 53.896 55.886 -1.990 RESID 85 (E): CB 28.642 28.642 31.294 -2.652 RESID 86 (Y): N 123.323 123.323 121.558 1.765 RESID 86 (Y): HA 4.721 4.721 4.768 -0.047 RESID 86 (Y): CA 53.909 53.909 57.345 -3.436 RESID 86 (Y): CB 36.596 36.596 39.302 -2.706 N HA C CA CB H RESID 3 (E): -2.857 0.138 ----- 1.608 0.171 ----- RESID 4 (T): 9.968 0.095 ----- -1.308 -2.878 ----- RESID 5 (P): ----- ----- ----- -2.849 -2.363 ----- RESID 6 (L): 0.648 -0.025 ----- -1.073 -0.045 ----- RESID 8 (T): -1.636 -0.071 ----- -2.914 -1.225 ----- RESID 9 (A): -1.559 -0.167 ----- -2.468 -3.893 ----- RESID 10 (R): -2.169 -0.313 ----- -1.959 -3.689 ----- RESID 11 (H): 0.361 0.352 ----- -3.452 -2.329 ----- RESID 12 (M): 2.861 0.229 ----- -2.893 -3.091 ----- RESID 13 (S): -1.850 0.105 ----- -3.576 -2.184 ----- RESID 14 (K): -0.995 0.020 ----- -2.602 -2.481 ----- RESID 15 (W): 1.967 -0.523 ----- -0.950 -2.808 ----- RESID 16 (E): -1.914 -0.579 ----- -3.606 -1.540 ----- RESID 17 (E): -0.436 -0.182 ----- -2.253 -2.712 ----- RESID 18 (I): -0.556 -0.112 ----- -2.614 -2.162 ----- RESID 19 (A): 0.906 -0.125 ----- -1.881 -3.215 ----- RESID 20 (V): -2.284 -0.274 ----- -1.560 -2.657 ----- RESID 21 (K): 0.259 -0.076 ----- -2.299 1.662 ----- RESID 22 (E): -1.449 -0.039 ----- -3.218 -3.421 ----- RESID 23 (A): 2.963 -0.276 ----- -0.922 -3.090 ----- RESID 24 (K): 1.306 -0.428 ----- -1.856 -4.243 ----- RESID 25 (K): -3.654 -0.157 ----- -2.671 -2.034 ----- RESID 26 (R): -1.224 -0.003 ----- -3.256 -2.575 ----- RESID 27 (Y): -1.064 0.164 ----- -2.183 -3.344 ----- RESID 28 (P): ----- 0.226 ----- -2.177 -2.463 ----- RESID 29 (L): -0.137 -0.060 ----- -2.455 -2.953 ----- RESID 30 (A): 3.230 -0.175 ----- -1.999 -2.424 ----- RESID 31 (Q): 0.946 -0.053 ----- -3.342 -3.711 ----- RESID 32 (V): 0.833 0.362 ----- -1.198 -3.501 ----- RESID 33 (L): 4.395 -0.519 ----- 0.035 -0.708 ----- RESID 34 (F): -6.084 -0.776 ----- -3.629 -1.671 ----- RESID 35 (K): -4.409 0.621 ----- -3.149 0.104 ----- RESID 36 (Q): -2.518 0.630 ----- -4.245 -0.045 ----- RESID 37 (K): 6.640 0.380 ----- -2.241 -2.021 ----- RESID 38 (V): 6.176 -0.143 ----- -0.169 -3.539 ----- RESID 39 (W): -2.436 0.316 ----- -4.289 0.597 ----- RESID 40 (D): 0.766 0.402 ----- -1.639 -2.736 ----- RESID 41 (R): 5.177 0.294 ----- -2.280 -2.232 ----- RESID 42 (K): 4.063 0.245 ----- -1.085 -3.877 ----- RESID 43 (R): 5.232 -0.058 ----- -1.372 -0.804 ----- RESID 44 (K): -0.364 -0.084 ----- -2.378 -2.125 ----- RESID 45 (D): -0.500 -0.149 ----- -2.727 -2.429 ----- RESID 46 (E): -0.638 -0.360 ----- -1.945 -4.293 ----- RESID 47 (A): 5.086 0.114 ----- -2.442 -3.503 ----- RESID 48 (V): -2.505 0.896 ----- -3.812 -0.749 ----- RESID 49 (K): -1.801 0.695 ----- -3.689 ----- ----- RESID 50 (Q): -1.598 0.414 ----- -1.393 -8.917 ----- RESID 51 (Y): 7.709 0.313 ----- -2.597 -2.511 ----- RESID 52 (H): 1.818 0.184 ----- -2.913 -3.745 ----- RESID 53 (L): 2.808 0.392 ----- -3.122 -4.811 ----- RESID 54 (T): 0.860 0.038 ----- -1.758 -3.194 ----- RESID 55 (L): 3.983 0.355 ----- -2.362 -0.522 ----- RESID 56 (R): -3.190 0.600 ----- -3.109 -0.574 ----- RESID 57 (E): -0.795 -0.213 ----- -2.211 -1.575 ----- RESID 58 (G): 1.273 ----- ----- -2.232 ----- ----- RESID 59 (S): 1.689 -0.046 ----- -2.557 -2.262 ----- RESID 60 (K): 1.553 -0.053 ----- -2.307 -3.178 ----- RESID 61 (E): 2.415 0.194 ----- -3.191 -3.009 ----- RESID 62 (F): 1.296 0.156 ----- -2.479 -3.474 ----- RESID 63 (G): -2.164 ----- ----- -2.589 ----- ----- RESID 64 (V): -3.839 0.296 ----- -3.067 -0.398 ----- RESID 65 (F): -3.614 0.764 ----- -4.781 -0.813 ----- RESID 66 (V): 5.548 0.701 ----- -2.789 -2.961 ----- RESID 67 (T): 2.062 ----- ----- -4.854 -2.851 ----- RESID 68 (I): -0.087 0.298 ----- -2.322 -1.273 ----- RESID 69 (S): -0.042 0.681 ----- -3.667 -3.213 ----- RESID 70 (F): 2.104 -0.133 ----- -2.209 -1.334 ----- RESID 71 (D): 2.101 -0.079 ----- -2.164 -3.784 ----- RESID 72 (P): ----- -0.179 ----- -2.598 -2.433 ----- RESID 73 (Y): -1.988 0.262 ----- -2.717 -2.990 ----- RESID 74 (S): 3.055 -0.114 ----- -1.795 -1.259 ----- RESID 75 (Q): -3.448 -0.326 ----- -1.509 -2.934 ----- RESID 76 (K): -1.661 0.130 ----- -2.287 -1.751 ----- RESID 77 (V): -0.654 0.078 ----- -2.272 -0.966 ----- RESID 78 (N): -1.871 0.141 ----- -3.199 -2.210 ----- RESID 79 (K): 0.125 -0.138 ----- -1.754 -3.431 ----- RESID 80 (I): 3.942 0.021 ----- -2.181 -2.734 ----- RESID 81 (A): 3.101 0.260 ----- -2.910 -2.189 ----- RESID 82 (I): 3.523 0.666 ----- -2.284 -3.833 ----- RESID 83 (L): 6.542 -0.045 ----- -2.155 -3.091 ----- RESID 84 (E): 5.675 0.013 ----- -0.935 -5.092 ----- RESID 85 (E): -2.134 -0.067 ----- -1.990 -2.652 ----- RESID 86 (Y): 1.765 -0.047 ----- -3.436 -2.706 ----- DATA CS_STAT_INFO N RMS: 3.157 ppm Count: 81 Average Difference: -0.687 +/- 3.101 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 79 Average Difference: -0.077 +/- 0.329 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.604 ppm Count: 84 Average Difference: 2.402 +/- 1.010 ppm DATA CS_STAT_INFO CB RMS: 2.847 ppm Count: 81 Average Difference: 2.446 +/- 1.465 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.598 120.598 120.971 -0.373 RESID 2 (E): CA 53.965 53.965 55.744 -1.779 RESID 2 (E): CB 27.978 27.978 31.188 -3.210 RESID 3 (E): N 120.984 120.984 118.412 2.572 RESID 3 (E): HA 4.198 4.198 4.533 -0.335 RESID 3 (E): CA 60.035 60.035 56.559 3.476 RESID 3 (E): CB 30.268 30.268 31.070 -0.802 RESID 4 (T): N 117.936 117.936 108.261 9.675 RESID 4 (T): HA 4.665 4.665 4.602 0.063 RESID 4 (T): CA 57.307 57.307 59.597 -2.290 RESID 4 (T): CB 67.215 67.215 70.431 -3.217 RESID 5 (P): CA 60.740 60.740 63.372 -2.632 RESID 5 (P): CB 29.700 29.700 32.186 -2.486 RESID 6 (L): N 122.097 122.097 120.521 1.576 RESID 6 (L): HA 4.381 4.381 4.320 0.061 RESID 6 (L): CA 53.015 53.015 54.063 -1.048 RESID 6 (L): CB 40.054 40.054 39.494 0.560 RESID 8 (T): N 116.987 116.987 117.413 -0.426 RESID 8 (T): HA 4.348 4.348 4.439 -0.091 RESID 8 (T): CA 59.340 59.340 62.108 -2.768 RESID 8 (T): CB 67.234 67.234 69.808 -2.574 RESID 9 (A): N 125.944 125.944 129.939 -3.995 RESID 9 (A): HA 4.374 4.374 4.309 0.065 RESID 9 (A): CA 50.009 50.009 52.082 -2.073 RESID 9 (A): CB 16.807 16.807 17.999 -1.192 RESID 10 (R): N 119.637 119.637 124.294 -4.657 RESID 10 (R): HA 4.323 4.323 4.361 -0.038 RESID 10 (R): CA 53.532 53.532 55.581 -2.049 RESID 10 (R): CB 28.492 28.492 30.951 -2.459 RESID 11 (H): N 119.667 119.667 117.837 1.830 RESID 11 (H): HA 4.717 4.717 4.714 0.003 RESID 11 (H): CA 52.790 52.790 55.030 -2.240 RESID 11 (H): CB 27.033 27.033 31.882 -4.849 RESID 12 (M): N 122.280 122.280 120.857 1.423 RESID 12 (M): HA 4.543 4.543 4.309 0.234 RESID 12 (M): CA 53.058 53.058 55.735 -2.677 RESID 12 (M): CB 29.647 29.647 33.520 -3.873 RESID 13 (S): N 118.363 118.363 112.425 5.938 RESID 13 (S): HA 4.515 4.515 4.617 -0.102 RESID 13 (S): CA 55.083 55.083 57.313 -2.230 RESID 13 (S): CB 62.243 62.243 64.850 -2.607 RESID 14 (K): N 123.039 123.039 123.875 -0.836 RESID 14 (K): HA 3.926 3.926 3.989 -0.063 RESID 14 (K): CA 55.880 55.880 58.503 -2.623 RESID 14 (K): CB 29.495 29.495 32.132 -2.637 RESID 15 (W): N 118.585 118.585 117.508 1.077 RESID 15 (W): HA 4.379 4.379 4.753 -0.373 RESID 15 (W): CA 55.569 55.569 57.778 -2.209 RESID 15 (W): CB 27.426 27.426 29.620 -2.194 RESID 16 (E): N 119.418 119.418 121.065 -1.647 RESID 16 (E): HA 2.976 2.976 3.760 -0.784 RESID 16 (E): CA 56.540 56.540 60.472 -3.933 RESID 16 (E): CB 27.787 27.787 28.916 -1.129 RESID 17 (E): N 117.377 117.377 118.095 -0.718 RESID 17 (E): HA 3.910 3.910 4.082 -0.172 RESID 17 (E): CA 56.898 56.898 59.360 -2.462 RESID 17 (E): CB 26.853 26.853 29.463 -2.611 RESID 18 (I): N 119.807 119.807 120.232 -0.425 RESID 18 (I): HA 3.668 3.668 3.831 -0.163 RESID 18 (I): CA 62.745 62.745 64.518 -1.773 RESID 18 (I): CB 35.663 35.663 37.869 -2.206 RESID 19 (A): N 121.744 121.744 123.476 -1.732 RESID 19 (A): HA 3.955 3.955 4.060 -0.105 RESID 19 (A): CA 53.443 53.443 55.519 -2.076 RESID 19 (A): CB 15.274 15.274 18.423 -3.149 RESID 20 (V): N 115.918 115.918 117.509 -1.591 RESID 20 (V): HA 3.399 3.399 3.612 -0.213 RESID 20 (V): CA 64.329 64.329 66.654 -2.325 RESID 20 (V): CB 29.404 29.404 30.895 -1.490 RESID 21 (K): N 119.785 119.785 119.516 0.269 RESID 21 (K): HA 3.921 3.921 3.958 -0.037 RESID 21 (K): CA 57.442 57.442 60.298 -2.856 RESID 21 (K): CB 33.512 33.512 32.248 1.264 RESID 22 (E): N 118.955 118.955 118.888 0.067 RESID 22 (E): HA 4.069 4.069 4.313 -0.244 RESID 22 (E): CA 56.261 56.261 58.946 -2.685 RESID 22 (E): CB 26.096 26.096 29.263 -3.167 RESID 23 (A): N 122.253 122.253 123.422 -1.169 RESID 23 (A): HA 4.101 4.101 4.202 -0.101 RESID 23 (A): CA 53.226 53.226 55.245 -2.019 RESID 23 (A): CB 15.509 15.509 18.485 -2.976 RESID 24 (K): N 116.889 116.889 116.394 0.495 RESID 24 (K): HA 4.019 4.019 4.174 -0.155 RESID 24 (K): CA 55.745 55.745 58.746 -3.001 RESID 24 (K): CB 29.185 29.185 32.663 -3.478 RESID 25 (K): N 117.772 117.772 120.128 -2.356 RESID 25 (K): HA 4.023 4.023 4.183 -0.160 RESID 25 (K): CA 56.340 56.340 58.696 -2.356 RESID 25 (K): CB 30.202 30.202 31.971 -1.769 RESID 26 (R): N 117.176 117.176 118.636 -1.460 RESID 26 (R): HA 4.057 4.057 4.238 -0.181 RESID 26 (R): CA 53.991 53.991 57.040 -3.049 RESID 26 (R): CB 28.034 28.034 31.084 -3.050 RESID 27 (Y): N 117.344 117.344 118.701 -1.357 RESID 27 (Y): HA 5.082 5.082 4.916 0.166 RESID 27 (Y): CA 52.558 52.558 54.782 -2.224 RESID 27 (Y): CB 35.987 35.987 39.166 -3.179 RESID 28 (P): HA 4.749 4.749 4.584 0.165 RESID 28 (P): CA 62.393 62.393 64.444 -2.051 RESID 28 (P): CB 29.855 29.855 32.444 -2.589 RESID 29 (L): N 117.758 117.758 117.777 -0.019 RESID 29 (L): HA 4.589 4.589 4.419 0.170 RESID 29 (L): CA 51.574 51.574 54.446 -2.872 RESID 29 (L): CB 38.890 38.890 42.047 -3.157 RESID 30 (A): N 122.493 122.493 118.191 4.302 RESID 30 (A): HA 4.851 4.851 4.886 -0.035 RESID 30 (A): CA 48.855 48.855 50.765 -1.910 RESID 30 (A): CB 19.668 19.668 21.812 -2.144 RESID 31 (Q): N 118.936 118.936 118.322 0.614 RESID 31 (Q): HA 4.639 4.639 4.748 -0.109 RESID 31 (Q): CA 51.271 51.271 53.473 -2.202 RESID 31 (Q): CB 28.843 28.843 32.011 -3.167 RESID 32 (V): N 123.815 123.815 122.110 1.705 RESID 32 (V): HA 4.665 4.665 4.214 0.451 RESID 32 (V): CA 60.265 60.265 62.579 -2.314 RESID 32 (V): CB 28.878 28.878 32.228 -3.350 RESID 33 (L): N 128.709 128.709 123.656 5.053 RESID 33 (L): HA 4.242 4.242 4.675 -0.433 RESID 33 (L): CA 53.383 53.383 54.743 -1.360 RESID 33 (L): CB 41.123 41.123 43.031 -1.908 RESID 34 (F): N 114.779 114.779 119.337 -4.558 RESID 34 (F): HA 3.906 3.906 4.591 -0.685 RESID 34 (F): CA 53.915 53.915 56.965 -3.050 RESID 34 (F): CB 40.653 40.653 42.405 -1.752 RESID 35 (K): N 120.077 120.077 119.645 0.432 RESID 35 (K): HA 5.238 5.238 4.505 0.733 RESID 35 (K): CA 52.297 52.297 55.352 -3.055 RESID 35 (K): CB 32.998 32.998 32.523 0.475 RESID 36 (Q): N 119.491 119.491 121.727 -2.236 RESID 36 (Q): HA 5.236 5.236 4.489 0.747 RESID 36 (Q): CA 52.197 52.197 54.743 -2.546 RESID 36 (Q): CB 30.609 30.609 31.080 -0.471 RESID 37 (K): N 128.471 128.471 119.315 9.156 RESID 37 (K): HA 4.795 4.795 4.414 0.381 RESID 37 (K): CA 54.661 54.661 56.012 -1.351 RESID 37 (K): CB 31.273 31.273 33.342 -2.069 RESID 38 (V): N 125.112 125.112 113.826 11.286 RESID 38 (V): HA 4.337 4.337 4.611 -0.274 RESID 38 (V): CA 60.252 60.252 59.660 0.592 RESID 38 (V): CB 30.720 30.720 34.067 -3.347 RESID 39 (W): N 123.085 123.085 123.212 -0.127 RESID 39 (W): HA 4.849 4.849 4.490 0.359 RESID 39 (W): CA 54.206 54.206 57.639 -3.433 RESID 39 (W): CB 30.461 30.461 28.922 1.539 RESID 40 (D): N 123.000 123.000 128.969 -5.969 RESID 40 (D): HA 5.128 5.128 4.630 0.498 RESID 40 (D): CA 51.105 51.105 54.200 -3.095 RESID 40 (D): CB 41.077 41.077 41.150 -0.073 RESID 41 (R): N 123.259 123.259 126.300 -3.041 RESID 41 (R): HA 4.548 4.548 4.338 0.210 RESID 41 (R): CA 52.623 52.623 53.897 -1.274 RESID 41 (R): CB 31.417 31.417 32.669 -1.252 RESID 42 (K): N 124.798 124.798 122.803 1.995 RESID 42 (K): HA 4.688 4.688 4.324 0.364 RESID 42 (K): CA 53.773 53.773 55.015 -1.242 RESID 42 (K): CB 31.787 31.787 35.147 -3.360 RESID 43 (R): N 124.461 124.461 122.087 2.374 RESID 43 (R): HA 4.649 4.649 4.685 -0.036 RESID 43 (R): CA 52.179 52.179 53.881 -1.702 RESID 43 (R): CB 30.149 30.149 31.123 -0.974 RESID 44 (K): N 121.297 121.297 120.272 1.025 RESID 44 (K): HA 4.023 4.023 4.117 -0.094 RESID 44 (K): CA 56.636 56.636 58.473 -1.837 RESID 44 (K): CB 30.112 30.112 32.775 -2.663 RESID 45 (D): N 115.145 115.145 114.185 0.960 RESID 45 (D): HA 4.750 4.750 4.980 -0.230 RESID 45 (D): CA 51.100 51.100 53.484 -2.384 RESID 45 (D): CB 38.693 38.693 40.182 -1.489 RESID 46 (E): N 118.274 118.274 117.874 0.400 RESID 46 (E): HA 4.467 4.467 4.524 -0.057 RESID 46 (E): CA 53.722 53.722 56.318 -2.596 RESID 46 (E): CB 30.070 30.070 32.772 -2.702 RESID 47 (A): N 127.506 127.506 121.676 5.830 RESID 47 (A): HA 4.694 4.694 4.465 0.229 RESID 47 (A): CA 48.108 48.108 50.768 -2.660 RESID 47 (A): CB 18.842 18.842 22.507 -3.665 RESID 48 (V): N 118.088 118.088 119.258 -1.170 RESID 48 (V): HA 5.345 5.345 4.409 0.936 RESID 48 (V): CA 57.625 57.625 61.979 -4.354 RESID 48 (V): CB 33.496 33.496 34.931 -1.435 RESID 49 (K): N 124.725 124.725 128.558 -3.833 RESID 49 (K): HA 5.357 5.357 4.607 0.750 RESID 49 (K): CA 52.039 52.039 54.701 -2.662 RESID 50 (Q): N 121.028 121.028 121.127 -0.099 RESID 50 (Q): HA 4.986 4.986 4.395 0.591 RESID 50 (Q): CA 52.113 52.113 54.238 -2.125 RESID 50 (Q): CB 23.684 23.684 31.568 -7.884 RESID 51 (Y): N 124.549 124.549 116.778 7.771 RESID 51 (Y): HA 5.218 5.218 5.133 0.085 RESID 51 (Y): CA 54.550 54.550 56.598 -2.048 RESID 51 (Y): CB 40.280 40.280 41.992 -1.712 RESID 52 (H): N 121.301 121.301 122.809 -1.508 RESID 52 (H): HA 5.219 5.219 4.649 0.570 RESID 52 (H): CA 51.708 51.708 55.283 -3.575 RESID 52 (H): CB 28.907 28.907 30.318 -1.411 RESID 53 (L): N 127.743 127.743 126.603 1.140 RESID 53 (L): HA 5.208 5.208 4.601 0.607 RESID 53 (L): CA 50.887 50.887 53.734 -2.847 RESID 53 (L): CB 42.084 42.084 45.308 -3.224 RESID 54 (T): N 117.996 117.996 116.018 1.978 RESID 54 (T): HA 4.600 4.600 4.395 0.205 RESID 54 (T): CA 59.774 59.774 60.464 -0.690 RESID 54 (T): CB 67.153 67.153 69.931 -2.778 RESID 55 (L): N 129.329 129.329 123.196 6.133 RESID 55 (L): HA 5.074 5.074 5.227 -0.153 RESID 55 (L): CA 50.769 50.769 52.747 -1.978 RESID 55 (L): CB 42.090 42.090 45.624 -3.534 RESID 56 (R): N 117.231 117.231 119.618 -2.387 RESID 56 (R): HA 5.357 5.357 5.097 0.260 RESID 56 (R): CA 51.875 51.875 54.441 -2.566 RESID 56 (R): CB 31.945 31.945 33.677 -1.732 RESID 57 (E): N 128.411 128.411 127.561 0.850 RESID 57 (E): HA 4.691 4.691 4.767 -0.076 RESID 57 (E): CA 52.864 52.864 55.241 -2.377 RESID 57 (E): CB 29.942 29.942 31.961 -2.019 RESID 58 (G): N 118.265 118.265 116.641 1.624 RESID 58 (G): CA 44.943 44.943 46.850 -1.907 RESID 59 (S): N 122.061 122.061 118.894 3.167 RESID 59 (S): HA 4.567 4.567 4.649 -0.082 RESID 59 (S): CA 55.730 55.730 58.177 -2.447 RESID 59 (S): CB 61.262 61.262 63.579 -2.317 RESID 60 (K): N 124.154 124.154 122.805 1.349 RESID 60 (K): HA 4.620 4.620 4.585 0.035 RESID 60 (K): CA 53.444 53.444 55.400 -1.956 RESID 60 (K): CB 32.144 32.144 34.691 -2.547 RESID 61 (E): N 125.701 125.701 124.961 0.740 RESID 61 (E): HA 5.514 5.514 5.148 0.366 RESID 61 (E): CA 52.106 52.106 55.597 -3.491 RESID 61 (E): CB 29.540 29.540 31.707 -2.167 RESID 62 (F): N 121.360 121.360 118.886 2.474 RESID 62 (F): HA 5.046 5.046 4.941 0.105 RESID 62 (F): CA 53.363 53.363 55.741 -2.378 RESID 62 (F): CB 37.799 37.799 41.700 -3.901 RESID 63 (G): N 107.546 107.546 107.611 -0.065 RESID 63 (G): CA 41.632 41.632 43.866 -2.234 RESID 64 (V): N 115.031 115.031 115.549 -0.518 RESID 64 (V): HA 5.020 5.020 5.022 -0.002 RESID 64 (V): CA 57.030 57.030 58.830 -1.800 RESID 64 (V): CB 34.152 34.152 35.199 -1.047 RESID 65 (F): N 122.208 122.208 121.231 0.977 RESID 65 (F): HA 5.632 5.632 4.930 0.702 RESID 65 (F): CA 54.000 54.000 56.681 -2.681 RESID 65 (F): CB 39.295 39.295 40.398 -1.103 RESID 66 (V): N 123.832 123.832 126.354 -2.522 RESID 66 (V): HA 5.157 5.157 3.929 1.228 RESID 66 (V): CA 58.634 58.634 64.597 -5.963 RESID 66 (V): CB 32.312 32.312 31.921 0.391 RESID 67 (T): N 125.293 125.293 124.444 0.849 RESID 67 (T): CA 57.150 57.150 61.450 -4.300 RESID 67 (T): CB 67.050 67.050 70.366 -3.316 RESID 68 (I): N 128.624 128.624 127.690 0.934 RESID 68 (I): HA 4.863 4.863 4.696 0.167 RESID 68 (I): CA 58.233 58.233 60.609 -2.376 RESID 68 (I): CB 39.314 39.314 41.867 -2.553 RESID 69 (S): N 122.023 122.023 120.922 1.101 RESID 69 (S): HA 5.804 5.804 5.391 0.413 RESID 69 (S): CA 53.530 53.530 56.999 -3.469 RESID 69 (S): CB 61.921 61.921 65.621 -3.700 RESID 70 (F): N 123.800 123.800 121.015 2.785 RESID 70 (F): HA 5.377 5.377 5.501 -0.124 RESID 70 (F): CA 53.143 53.143 55.760 -2.617 RESID 70 (F): CB 40.368 40.368 41.411 -1.043 RESID 71 (D): N 121.547 121.547 119.628 1.919 RESID 71 (D): HA 5.099 5.099 5.077 0.022 RESID 71 (D): CA 48.222 48.222 50.981 -2.759 RESID 71 (D): CB 40.845 40.845 44.438 -3.593 RESID 72 (P): HA 4.365 4.365 4.534 -0.169 RESID 72 (P): CA 61.599 61.599 64.359 -2.760 RESID 72 (P): CB 29.666 29.666 31.952 -2.286 RESID 73 (Y): N 118.085 118.085 120.109 -2.024 RESID 73 (Y): HA 4.626 4.626 4.259 0.367 RESID 73 (Y): CA 57.330 57.330 60.702 -3.372 RESID 73 (Y): CB 35.580 35.580 38.492 -2.912 RESID 74 (S): N 113.942 113.942 110.453 3.489 RESID 74 (S): HA 4.506 4.506 4.652 -0.146 RESID 74 (S): CA 56.253 56.253 57.999 -1.746 RESID 74 (S): CB 62.670 62.670 64.082 -1.412 RESID 75 (Q): N 115.717 115.717 119.188 -3.471 RESID 75 (Q): HA 4.244 4.244 4.549 -0.305 RESID 75 (Q): CA 55.572 55.572 57.000 -1.428 RESID 75 (Q): CB 23.623 23.623 26.678 -3.055 RESID 76 (K): N 119.205 119.205 120.236 -1.031 RESID 76 (K): HA 4.444 4.444 4.286 0.158 RESID 76 (K): CA 54.013 54.013 56.527 -2.514 RESID 76 (K): CB 31.375 31.375 33.036 -1.661 RESID 77 (V): N 125.587 125.587 125.744 -0.157 RESID 77 (V): HA 4.004 4.004 4.035 -0.030 RESID 77 (V): CA 61.558 61.558 64.186 -2.628 RESID 77 (V): CB 30.401 30.401 32.073 -1.672 RESID 78 (N): N 126.604 126.604 127.353 -0.749 RESID 78 (N): HA 4.950 4.950 4.963 -0.013 RESID 78 (N): CA 51.577 51.577 54.256 -2.679 RESID 78 (N): CB 37.361 37.361 40.074 -2.713 RESID 79 (K): N 118.463 118.463 119.247 -0.784 RESID 79 (K): HA 4.618 4.618 4.790 -0.172 RESID 79 (K): CA 53.572 53.572 55.632 -2.060 RESID 79 (K): CB 33.529 33.529 36.889 -3.360 RESID 80 (I): N 123.294 123.294 119.919 3.375 RESID 80 (I): HA 5.071 5.071 5.291 -0.220 RESID 80 (I): CA 57.696 57.696 60.115 -2.419 RESID 80 (I): CB 38.260 38.260 42.152 -3.892 RESID 81 (A): N 130.466 130.466 127.069 3.397 RESID 81 (A): HA 5.036 5.036 4.818 0.218 RESID 81 (A): CA 48.222 48.222 51.123 -2.901 RESID 81 (A): CB 20.074 20.074 22.171 -2.097 RESID 82 (I): N 122.249 122.249 118.905 3.344 RESID 82 (I): HA 5.242 5.242 4.762 0.480 RESID 82 (I): CA 57.675 57.675 59.438 -1.763 RESID 82 (I): CB 37.792 37.792 41.647 -3.854 RESID 83 (L): N 129.605 129.605 124.004 5.601 RESID 83 (L): HA 4.954 4.954 5.013 -0.059 RESID 83 (L): CA 51.332 51.332 53.745 -2.413 RESID 83 (L): CB 43.475 43.475 45.973 -2.498 RESID 84 (E): N 125.594 125.594 124.219 1.375 RESID 84 (E): HA 4.712 4.712 4.757 -0.045 RESID 84 (E): CA 54.390 54.390 55.056 -0.666 RESID 84 (E): CB 28.122 28.122 32.786 -4.665 RESID 85 (E): N 123.904 123.904 127.216 -3.312 RESID 85 (E): HA 4.429 4.429 4.289 0.140 RESID 85 (E): CA 53.896 53.896 57.377 -3.482 RESID 85 (E): CB 28.642 28.642 30.771 -2.129 RESID 86 (Y): N 123.323 123.323 119.188 4.135 RESID 86 (Y): HA 4.721 4.721 4.884 -0.163 RESID 86 (Y): CA 53.909 53.909 56.251 -2.342 RESID 86 (Y): CB 36.596 36.596 39.694 -3.098 N HA C CA CB H RESID 3 (E): 2.572 -0.335 ----- 3.476 -0.802 ----- RESID 4 (T): 9.675 0.063 ----- -2.290 -3.217 ----- RESID 5 (P): ----- ----- ----- -2.632 -2.486 ----- RESID 6 (L): 1.576 0.061 ----- -1.048 0.560 ----- RESID 8 (T): -0.426 -0.091 ----- -2.768 -2.574 ----- RESID 9 (A): -3.995 0.065 ----- -2.073 -1.192 ----- RESID 10 (R): -4.657 -0.038 ----- -2.049 -2.459 ----- RESID 11 (H): 1.830 0.003 ----- -2.240 -4.849 ----- RESID 12 (M): 1.423 0.234 ----- -2.677 -3.873 ----- RESID 13 (S): 5.938 -0.102 ----- -2.230 -2.607 ----- RESID 14 (K): -0.836 -0.063 ----- -2.623 -2.637 ----- RESID 15 (W): 1.077 -0.373 ----- -2.209 -2.194 ----- RESID 16 (E): -1.647 -0.784 ----- -3.933 -1.129 ----- RESID 17 (E): -0.718 -0.172 ----- -2.462 -2.611 ----- RESID 18 (I): -0.425 -0.163 ----- -1.773 -2.206 ----- RESID 19 (A): -1.732 -0.105 ----- -2.076 -3.149 ----- RESID 20 (V): -1.591 -0.213 ----- -2.325 -1.490 ----- RESID 21 (K): 0.269 -0.037 ----- -2.856 1.264 ----- RESID 22 (E): 0.067 -0.244 ----- -2.685 -3.167 ----- RESID 23 (A): -1.169 -0.101 ----- -2.019 -2.976 ----- RESID 24 (K): 0.495 -0.155 ----- -3.001 -3.478 ----- RESID 25 (K): -2.356 -0.160 ----- -2.356 -1.769 ----- RESID 26 (R): -1.460 -0.181 ----- -3.049 -3.050 ----- RESID 27 (Y): -1.357 0.166 ----- -2.224 -3.179 ----- RESID 28 (P): ----- 0.165 ----- -2.051 -2.589 ----- RESID 29 (L): -0.019 0.170 ----- -2.872 -3.157 ----- RESID 30 (A): 4.302 -0.035 ----- -1.910 -2.144 ----- RESID 31 (Q): 0.614 -0.109 ----- -2.202 -3.167 ----- RESID 32 (V): 1.705 0.451 ----- -2.314 -3.350 ----- RESID 33 (L): 5.053 -0.433 ----- -1.360 -1.908 ----- RESID 34 (F): -4.558 -0.685 ----- -3.050 -1.752 ----- RESID 35 (K): 0.432 0.733 ----- -3.055 0.475 ----- RESID 36 (Q): -2.236 0.747 ----- -2.546 -0.471 ----- RESID 37 (K): 9.156 0.381 ----- -1.351 -2.069 ----- RESID 38 (V): 11.286 -0.274 ----- 0.592 -3.347 ----- RESID 39 (W): -0.127 0.359 ----- -3.433 1.539 ----- RESID 40 (D): -5.969 0.498 ----- -3.095 -0.073 ----- RESID 41 (R): -3.041 0.210 ----- -1.274 -1.252 ----- RESID 42 (K): 1.995 0.364 ----- -1.242 -3.360 ----- RESID 43 (R): 2.374 -0.036 ----- -1.702 -0.974 ----- RESID 44 (K): 1.025 -0.094 ----- -1.837 -2.663 ----- RESID 45 (D): 0.960 -0.230 ----- -2.384 -1.489 ----- RESID 46 (E): 0.400 -0.057 ----- -2.596 -2.702 ----- RESID 47 (A): 5.830 0.229 ----- -2.660 -3.665 ----- RESID 48 (V): -1.170 0.936 ----- -4.354 -1.435 ----- RESID 49 (K): -3.833 0.750 ----- -2.662 ----- ----- RESID 50 (Q): -0.099 0.591 ----- -2.125 -7.884 ----- RESID 51 (Y): 7.771 0.085 ----- -2.048 -1.712 ----- RESID 52 (H): -1.508 0.570 ----- -3.575 -1.411 ----- RESID 53 (L): 1.140 0.607 ----- -2.847 -3.224 ----- RESID 54 (T): 1.978 0.205 ----- -0.690 -2.778 ----- RESID 55 (L): 6.133 -0.153 ----- -1.978 -3.534 ----- RESID 56 (R): -2.387 0.260 ----- -2.566 -1.732 ----- RESID 57 (E): 0.850 -0.076 ----- -2.377 -2.019 ----- RESID 58 (G): 1.624 ----- ----- -1.907 ----- ----- RESID 59 (S): 3.167 -0.082 ----- -2.447 -2.317 ----- RESID 60 (K): 1.349 0.035 ----- -1.956 -2.547 ----- RESID 61 (E): 0.740 0.366 ----- -3.491 -2.167 ----- RESID 62 (F): 2.474 0.105 ----- -2.378 -3.901 ----- RESID 63 (G): -0.065 ----- ----- -2.234 ----- ----- RESID 64 (V): -0.518 -0.002 ----- -1.800 -1.047 ----- RESID 65 (F): 0.977 0.702 ----- -2.681 -1.103 ----- RESID 66 (V): -2.522 1.228 ----- -5.963 0.391 ----- RESID 67 (T): 0.849 ----- ----- -4.300 -3.316 ----- RESID 68 (I): 0.934 0.167 ----- -2.376 -2.553 ----- RESID 69 (S): 1.101 0.413 ----- -3.469 -3.700 ----- RESID 70 (F): 2.785 -0.124 ----- -2.617 -1.043 ----- RESID 71 (D): 1.919 0.022 ----- -2.759 -3.593 ----- RESID 72 (P): ----- -0.169 ----- -2.760 -2.286 ----- RESID 73 (Y): -2.024 0.367 ----- -3.372 -2.912 ----- RESID 74 (S): 3.489 -0.146 ----- -1.746 -1.412 ----- RESID 75 (Q): -3.471 -0.305 ----- -1.428 -3.055 ----- RESID 76 (K): -1.031 0.158 ----- -2.514 -1.661 ----- RESID 77 (V): -0.157 -0.030 ----- -2.628 -1.672 ----- RESID 78 (N): -0.749 -0.013 ----- -2.679 -2.713 ----- RESID 79 (K): -0.784 -0.172 ----- -2.060 -3.360 ----- RESID 80 (I): 3.375 -0.220 ----- -2.419 -3.892 ----- RESID 81 (A): 3.397 0.218 ----- -2.901 -2.097 ----- RESID 82 (I): 3.344 0.480 ----- -1.763 -3.854 ----- RESID 83 (L): 5.601 -0.059 ----- -2.413 -2.498 ----- RESID 84 (E): 1.375 -0.045 ----- -0.666 -4.665 ----- RESID 85 (E): -3.312 0.140 ----- -3.482 -2.129 ----- RESID 86 (Y): 4.135 -0.163 ----- -2.342 -3.098 ----- DATA CS_STAT_INFO N RMS: 3.288 ppm Count: 81 Average Difference: -0.842 +/- 3.198 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 79 Average Difference: -0.079 +/- 0.347 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.575 ppm Count: 84 Average Difference: 2.345 +/- 1.070 ppm DATA CS_STAT_INFO CB RMS: 2.727 ppm Count: 81 Average Difference: 2.352 +/- 1.389 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.598 120.598 120.834 -0.236 RESID 2 (E): CA 53.965 53.965 56.331 -2.366 RESID 2 (E): CB 27.978 27.978 30.424 -2.446 RESID 3 (E): N 120.984 120.984 118.317 2.667 RESID 3 (E): HA 4.198 4.198 4.268 -0.070 RESID 3 (E): CA 60.035 60.035 56.490 3.545 RESID 3 (E): CB 30.268 30.268 31.262 -0.994 RESID 4 (T): N 117.936 117.936 111.090 6.846 RESID 4 (T): HA 4.665 4.665 4.691 -0.026 RESID 4 (T): CA 57.307 57.307 60.147 -2.840 RESID 4 (T): CB 67.215 67.215 70.220 -3.005 RESID 5 (P): CA 60.740 60.740 63.121 -2.381 RESID 5 (P): CB 29.700 29.700 30.496 -0.796 RESID 6 (L): N 122.097 122.097 121.031 1.066 RESID 6 (L): HA 4.381 4.381 4.821 -0.440 RESID 6 (L): CA 53.015 53.015 54.273 -1.258 RESID 6 (L): CB 40.054 40.054 40.766 -0.712 RESID 8 (T): N 116.987 116.987 114.239 2.748 RESID 8 (T): HA 4.348 4.348 4.526 -0.178 RESID 8 (T): CA 59.340 59.340 61.910 -2.570 RESID 8 (T): CB 67.234 67.234 69.020 -1.786 RESID 9 (A): N 125.944 125.944 128.124 -2.180 RESID 9 (A): HA 4.374 4.374 4.433 -0.059 RESID 9 (A): CA 50.009 50.009 52.505 -2.496 RESID 9 (A): CB 16.807 16.807 19.901 -3.094 RESID 10 (R): N 119.637 119.637 121.392 -1.755 RESID 10 (R): HA 4.323 4.323 4.471 -0.148 RESID 10 (R): CA 53.532 53.532 55.462 -1.930 RESID 10 (R): CB 28.492 28.492 30.983 -2.491 RESID 11 (H): N 119.667 119.667 118.665 1.002 RESID 11 (H): HA 4.717 4.717 4.355 0.362 RESID 11 (H): CA 52.790 52.790 55.428 -2.638 RESID 11 (H): CB 27.033 27.033 28.986 -1.953 RESID 12 (M): N 122.280 122.280 121.305 0.975 RESID 12 (M): HA 4.543 4.543 4.584 -0.041 RESID 12 (M): CA 53.058 53.058 56.280 -3.222 RESID 12 (M): CB 29.647 29.647 33.346 -3.699 RESID 13 (S): N 118.363 118.363 114.577 3.786 RESID 13 (S): HA 4.515 4.515 4.794 -0.279 RESID 13 (S): CA 55.083 55.083 57.306 -2.223 RESID 13 (S): CB 62.243 62.243 65.246 -3.003 RESID 14 (K): N 123.039 123.039 123.439 -0.400 RESID 14 (K): HA 3.926 3.926 3.967 -0.041 RESID 14 (K): CA 55.880 55.880 58.263 -2.383 RESID 14 (K): CB 29.495 29.495 31.837 -2.342 RESID 15 (W): N 118.585 118.585 117.668 0.917 RESID 15 (W): HA 4.379 4.379 4.697 -0.318 RESID 15 (W): CA 55.569 55.569 57.024 -1.455 RESID 15 (W): CB 27.426 27.426 29.522 -2.096 RESID 16 (E): N 119.418 119.418 120.647 -1.229 RESID 16 (E): HA 2.976 2.976 2.976 -0.000 RESID 16 (E): CA 56.540 56.540 59.753 -3.213 RESID 16 (E): CB 27.787 27.787 28.568 -0.781 RESID 17 (E): N 117.377 117.377 119.450 -2.073 RESID 17 (E): HA 3.910 3.910 3.961 -0.051 RESID 17 (E): CA 56.898 56.898 59.570 -2.672 RESID 17 (E): CB 26.853 26.853 29.281 -2.428 RESID 18 (I): N 119.807 119.807 119.175 0.632 RESID 18 (I): HA 3.668 3.668 3.683 -0.015 RESID 18 (I): CA 62.745 62.745 65.103 -2.358 RESID 18 (I): CB 35.663 35.663 37.591 -1.928 RESID 19 (A): N 121.744 121.744 123.460 -1.716 RESID 19 (A): HA 3.955 3.955 3.944 0.011 RESID 19 (A): CA 53.443 53.443 55.141 -1.698 RESID 19 (A): CB 15.274 15.274 18.076 -2.802 RESID 20 (V): N 115.918 115.918 118.449 -2.531 RESID 20 (V): HA 3.399 3.399 3.435 -0.036 RESID 20 (V): CA 64.329 64.329 67.025 -2.696 RESID 20 (V): CB 29.404 29.404 31.278 -1.874 RESID 21 (K): N 119.785 119.785 119.319 0.466 RESID 21 (K): HA 3.921 3.921 3.837 0.084 RESID 21 (K): CA 57.442 57.442 60.366 -2.924 RESID 21 (K): CB 33.512 33.512 32.209 1.303 RESID 22 (E): N 118.955 118.955 118.750 0.205 RESID 22 (E): HA 4.069 4.069 4.108 -0.039 RESID 22 (E): CA 56.261 56.261 58.890 -2.629 RESID 22 (E): CB 26.096 26.096 29.180 -3.084 RESID 23 (A): N 122.253 122.253 120.039 2.214 RESID 23 (A): HA 4.101 4.101 4.306 -0.205 RESID 23 (A): CA 53.226 53.226 54.058 -0.832 RESID 23 (A): CB 15.509 15.509 18.357 -2.848 RESID 24 (K): N 116.889 116.889 116.564 0.325 RESID 24 (K): HA 4.019 4.019 4.376 -0.357 RESID 24 (K): CA 55.745 55.745 57.650 -1.905 RESID 24 (K): CB 29.185 29.185 33.231 -4.046 RESID 25 (K): N 117.772 117.772 121.114 -3.342 RESID 25 (K): HA 4.023 4.023 4.082 -0.059 RESID 25 (K): CA 56.340 56.340 59.830 -3.490 RESID 25 (K): CB 30.202 30.202 32.710 -2.508 RESID 26 (R): N 117.176 117.176 117.292 -0.116 RESID 26 (R): HA 4.057 4.057 4.168 -0.111 RESID 26 (R): CA 53.991 53.991 56.487 -2.496 RESID 26 (R): CB 28.034 28.034 30.382 -2.348 RESID 27 (Y): N 117.344 117.344 118.248 -0.904 RESID 27 (Y): HA 5.082 5.082 4.895 0.187 RESID 27 (Y): CA 52.558 52.558 55.233 -2.675 RESID 27 (Y): CB 35.987 35.987 39.599 -3.612 RESID 28 (P): HA 4.749 4.749 4.332 0.417 RESID 28 (P): CA 62.393 62.393 64.515 -2.122 RESID 28 (P): CB 29.855 29.855 32.236 -2.381 RESID 29 (L): N 117.758 117.758 119.013 -1.255 RESID 29 (L): HA 4.589 4.589 4.389 0.200 RESID 29 (L): CA 51.574 51.574 55.023 -3.449 RESID 29 (L): CB 38.890 38.890 41.945 -3.055 RESID 30 (A): N 122.493 122.493 120.120 2.373 RESID 30 (A): HA 4.851 4.851 4.491 0.360 RESID 30 (A): CA 48.855 48.855 51.682 -2.827 RESID 30 (A): CB 19.668 19.668 20.218 -0.550 RESID 31 (Q): N 118.936 118.936 117.251 1.685 RESID 31 (Q): HA 4.639 4.639 4.762 -0.123 RESID 31 (Q): CA 51.271 51.271 53.410 -2.139 RESID 31 (Q): CB 28.843 28.843 31.963 -3.120 RESID 32 (V): N 123.815 123.815 121.584 2.231 RESID 32 (V): HA 4.665 4.665 4.154 0.511 RESID 32 (V): CA 60.265 60.265 61.423 -1.158 RESID 32 (V): CB 28.878 28.878 33.059 -4.181 RESID 33 (L): N 128.709 128.709 124.289 4.420 RESID 33 (L): HA 4.242 4.242 4.800 -0.558 RESID 33 (L): CA 53.383 53.383 53.846 -0.463 RESID 33 (L): CB 41.123 41.123 42.410 -1.287 RESID 34 (F): N 114.779 114.779 119.462 -4.683 RESID 34 (F): HA 3.906 3.906 4.798 -0.892 RESID 34 (F): CA 53.915 53.915 56.945 -3.030 RESID 34 (F): CB 40.653 40.653 42.905 -2.252 RESID 35 (K): N 120.077 120.077 120.334 -0.257 RESID 35 (K): HA 5.238 5.238 4.693 0.545 RESID 35 (K): CA 52.297 52.297 55.891 -3.594 RESID 35 (K): CB 32.998 32.998 34.879 -1.881 RESID 36 (Q): N 119.491 119.491 121.737 -2.246 RESID 36 (Q): HA 5.236 5.236 4.852 0.384 RESID 36 (Q): CA 52.197 52.197 54.801 -2.604 RESID 36 (Q): CB 30.609 30.609 34.036 -3.427 RESID 37 (K): N 128.471 128.471 121.473 6.998 RESID 37 (K): HA 4.795 4.795 4.641 0.154 RESID 37 (K): CA 54.661 54.661 55.737 -1.076 RESID 37 (K): CB 31.273 31.273 33.839 -2.566 RESID 38 (V): N 125.112 125.112 120.560 4.552 RESID 38 (V): HA 4.337 4.337 4.484 -0.147 RESID 38 (V): CA 60.252 60.252 62.481 -2.229 RESID 38 (V): CB 30.720 30.720 31.830 -1.110 RESID 39 (W): N 123.085 123.085 122.802 0.283 RESID 39 (W): HA 4.849 4.849 4.708 0.141 RESID 39 (W): CA 54.206 54.206 57.598 -3.392 RESID 39 (W): CB 30.461 30.461 32.028 -1.567 RESID 40 (D): N 123.000 123.000 120.928 2.072 RESID 40 (D): HA 5.128 5.128 4.694 0.434 RESID 40 (D): CA 51.105 51.105 53.750 -2.645 RESID 40 (D): CB 41.077 41.077 41.314 -0.237 RESID 41 (R): N 123.259 123.259 119.791 3.468 RESID 41 (R): HA 4.548 4.548 4.112 0.436 RESID 41 (R): CA 52.623 52.623 56.083 -3.460 RESID 41 (R): CB 31.417 31.417 30.948 0.469 RESID 42 (K): N 124.798 124.798 119.356 5.442 RESID 42 (K): HA 4.688 4.688 4.772 -0.084 RESID 42 (K): CA 53.773 53.773 54.714 -0.941 RESID 42 (K): CB 31.787 31.787 34.550 -2.763 RESID 43 (R): N 124.461 124.461 120.302 4.159 RESID 43 (R): HA 4.649 4.649 4.613 0.036 RESID 43 (R): CA 52.179 52.179 55.374 -3.195 RESID 43 (R): CB 30.149 30.149 30.444 -0.295 RESID 44 (K): N 121.297 121.297 119.942 1.355 RESID 44 (K): HA 4.023 4.023 4.201 -0.178 RESID 44 (K): CA 56.636 56.636 58.749 -2.114 RESID 44 (K): CB 30.112 30.112 32.557 -2.445 RESID 45 (D): N 115.145 115.145 116.287 -1.142 RESID 45 (D): HA 4.750 4.750 4.863 -0.113 RESID 45 (D): CA 51.100 51.100 53.862 -2.762 RESID 45 (D): CB 38.693 38.693 41.690 -2.997 RESID 46 (E): N 118.274 118.274 117.104 1.170 RESID 46 (E): HA 4.467 4.467 4.519 -0.052 RESID 46 (E): CA 53.722 53.722 55.286 -1.564 RESID 46 (E): CB 30.070 30.070 33.663 -3.594 RESID 47 (A): N 127.506 127.506 123.029 4.477 RESID 47 (A): HA 4.694 4.694 4.540 0.154 RESID 47 (A): CA 48.108 48.108 50.692 -2.584 RESID 47 (A): CB 18.842 18.842 22.124 -3.282 RESID 48 (V): N 118.088 118.088 120.564 -2.476 RESID 48 (V): HA 5.345 5.345 4.957 0.388 RESID 48 (V): CA 57.625 57.625 61.195 -3.570 RESID 48 (V): CB 33.496 33.496 36.215 -2.719 RESID 49 (K): N 124.725 124.725 126.670 -1.945 RESID 49 (K): HA 5.357 5.357 4.804 0.553 RESID 49 (K): CA 52.039 52.039 55.185 -3.146 RESID 50 (Q): N 121.028 121.028 121.488 -0.460 RESID 50 (Q): HA 4.986 4.986 4.728 0.258 RESID 50 (Q): CA 52.113 52.113 56.077 -3.964 RESID 50 (Q): CB 23.684 23.684 29.845 -6.161 RESID 51 (Y): N 124.549 124.549 120.281 4.268 RESID 51 (Y): HA 5.218 5.218 4.772 0.446 RESID 51 (Y): CA 54.550 54.550 57.346 -2.796 RESID 51 (Y): CB 40.280 40.280 42.075 -1.795 RESID 52 (H): N 121.301 121.301 119.886 1.415 RESID 52 (H): HA 5.219 5.219 5.045 0.174 RESID 52 (H): CA 51.708 51.708 54.581 -2.873 RESID 52 (H): CB 28.907 28.907 31.821 -2.914 RESID 53 (L): N 127.743 127.743 127.627 0.116 RESID 53 (L): HA 5.208 5.208 4.619 0.589 RESID 53 (L): CA 50.887 50.887 52.731 -1.844 RESID 53 (L): CB 42.084 42.084 43.867 -1.783 RESID 54 (T): N 117.996 117.996 115.735 2.261 RESID 54 (T): HA 4.600 4.600 4.382 0.218 RESID 54 (T): CA 59.774 59.774 61.951 -2.177 RESID 54 (T): CB 67.153 67.153 70.014 -2.861 RESID 55 (L): N 129.329 129.329 126.372 2.957 RESID 55 (L): HA 5.074 5.074 4.893 0.181 RESID 55 (L): CA 50.769 50.769 53.804 -3.035 RESID 55 (L): CB 42.090 42.090 43.671 -1.581 RESID 56 (R): N 117.231 117.231 119.996 -2.765 RESID 56 (R): HA 5.357 5.357 5.034 0.323 RESID 56 (R): CA 51.875 51.875 54.539 -2.664 RESID 56 (R): CB 31.945 31.945 34.134 -2.189 RESID 57 (E): N 128.411 128.411 126.767 1.644 RESID 57 (E): HA 4.691 4.691 4.825 -0.134 RESID 57 (E): CA 52.864 52.864 54.961 -2.096 RESID 57 (E): CB 29.942 29.942 32.352 -2.409 RESID 58 (G): N 118.265 118.265 116.802 1.463 RESID 58 (G): CA 44.943 44.943 47.179 -2.236 RESID 59 (S): N 122.061 122.061 119.507 2.554 RESID 59 (S): HA 4.567 4.567 4.662 -0.095 RESID 59 (S): CA 55.730 55.730 57.661 -1.931 RESID 59 (S): CB 61.262 61.262 63.870 -2.608 RESID 60 (K): N 124.154 124.154 123.301 0.853 RESID 60 (K): HA 4.620 4.620 4.630 -0.010 RESID 60 (K): CA 53.444 53.444 55.753 -2.309 RESID 60 (K): CB 32.144 32.144 35.169 -3.025 RESID 61 (E): N 125.701 125.701 124.204 1.497 RESID 61 (E): HA 5.514 5.514 5.303 0.211 RESID 61 (E): CA 52.106 52.106 55.127 -3.021 RESID 61 (E): CB 29.540 29.540 32.453 -2.913 RESID 62 (F): N 121.360 121.360 118.625 2.735 RESID 62 (F): HA 5.046 5.046 4.967 0.079 RESID 62 (F): CA 53.363 53.363 55.804 -2.442 RESID 62 (F): CB 37.799 37.799 41.325 -3.526 RESID 63 (G): N 107.546 107.546 109.492 -1.946 RESID 63 (G): CA 41.632 41.632 44.269 -2.637 RESID 64 (V): N 115.031 115.031 117.159 -2.128 RESID 64 (V): HA 5.020 5.020 4.526 0.494 RESID 64 (V): CA 57.030 57.030 59.489 -2.459 RESID 64 (V): CB 34.152 34.152 35.226 -1.074 RESID 65 (F): N 122.208 122.208 120.323 1.885 RESID 65 (F): HA 5.632 5.632 5.061 0.571 RESID 65 (F): CA 54.000 54.000 55.971 -1.970 RESID 65 (F): CB 39.295 39.295 42.465 -3.170 RESID 66 (V): N 123.832 123.832 119.733 4.099 RESID 66 (V): HA 5.157 5.157 4.478 0.679 RESID 66 (V): CA 58.634 58.634 61.632 -2.998 RESID 66 (V): CB 32.312 32.312 34.484 -2.172 RESID 67 (T): N 125.293 125.293 124.387 0.906 RESID 67 (T): CA 57.150 57.150 61.739 -4.589 RESID 67 (T): CB 67.050 67.050 68.081 -1.031 RESID 68 (I): N 128.624 128.624 127.836 0.788 RESID 68 (I): HA 4.863 4.863 4.264 0.599 RESID 68 (I): CA 58.233 58.233 61.155 -2.922 RESID 68 (I): CB 39.314 39.314 38.348 0.966 RESID 69 (S): N 122.023 122.023 123.168 -1.145 RESID 69 (S): HA 5.804 5.804 5.264 0.540 RESID 69 (S): CA 53.530 53.530 58.129 -4.599 RESID 69 (S): CB 61.921 61.921 64.836 -2.915 RESID 70 (F): N 123.800 123.800 121.780 2.020 RESID 70 (F): HA 5.377 5.377 5.486 -0.109 RESID 70 (F): CA 53.143 53.143 55.709 -2.566 RESID 70 (F): CB 40.368 40.368 41.463 -1.095 RESID 71 (D): N 121.547 121.547 118.891 2.656 RESID 71 (D): HA 5.099 5.099 5.118 -0.019 RESID 71 (D): CA 48.222 48.222 50.777 -2.555 RESID 71 (D): CB 40.845 40.845 44.897 -4.052 RESID 72 (P): HA 4.365 4.365 4.604 -0.239 RESID 72 (P): CA 61.599 61.599 64.128 -2.529 RESID 72 (P): CB 29.666 29.666 32.115 -2.449 RESID 73 (Y): N 118.085 118.085 120.819 -2.734 RESID 73 (Y): HA 4.626 4.626 4.271 0.355 RESID 73 (Y): CA 57.330 57.330 60.438 -3.108 RESID 73 (Y): CB 35.580 35.580 38.339 -2.759 RESID 74 (S): N 113.942 113.942 111.935 2.007 RESID 74 (S): HA 4.506 4.506 4.630 -0.124 RESID 74 (S): CA 56.253 56.253 58.387 -2.134 RESID 74 (S): CB 62.670 62.670 63.598 -0.928 RESID 75 (Q): N 115.717 115.717 117.576 -1.859 RESID 75 (Q): HA 4.244 4.244 4.462 -0.218 RESID 75 (Q): CA 55.572 55.572 57.446 -1.874 RESID 75 (Q): CB 23.623 23.623 26.699 -3.076 RESID 76 (K): N 119.205 119.205 120.143 -0.938 RESID 76 (K): HA 4.444 4.444 4.330 0.114 RESID 76 (K): CA 54.013 54.013 56.462 -2.449 RESID 76 (K): CB 31.375 31.375 33.228 -1.853 RESID 77 (V): N 125.587 125.587 126.032 -0.445 RESID 77 (V): HA 4.004 4.004 4.072 -0.068 RESID 77 (V): CA 61.558 61.558 63.690 -2.132 RESID 77 (V): CB 30.401 30.401 32.220 -1.819 RESID 78 (N): N 126.604 126.604 127.545 -0.941 RESID 78 (N): HA 4.950 4.950 4.910 0.040 RESID 78 (N): CA 51.577 51.577 54.115 -2.538 RESID 78 (N): CB 37.361 37.361 40.033 -2.672 RESID 79 (K): N 118.463 118.463 118.701 -0.238 RESID 79 (K): HA 4.618 4.618 4.740 -0.122 RESID 79 (K): CA 53.572 53.572 55.683 -2.111 RESID 79 (K): CB 33.529 33.529 37.094 -3.565 RESID 80 (I): N 123.294 123.294 120.227 3.067 RESID 80 (I): HA 5.071 5.071 5.172 -0.101 RESID 80 (I): CA 57.696 57.696 60.150 -2.454 RESID 80 (I): CB 38.260 38.260 41.504 -3.244 RESID 81 (A): N 130.466 130.466 129.499 0.967 RESID 81 (A): HA 5.036 5.036 4.901 0.135 RESID 81 (A): CA 48.222 48.222 50.802 -2.580 RESID 81 (A): CB 20.074 20.074 22.399 -2.325 RESID 82 (I): N 122.249 122.249 118.601 3.648 RESID 82 (I): HA 5.242 5.242 4.812 0.430 RESID 82 (I): CA 57.675 57.675 59.925 -2.250 RESID 82 (I): CB 37.792 37.792 42.072 -4.280 RESID 83 (L): N 129.605 129.605 125.279 4.326 RESID 83 (L): HA 4.954 4.954 4.901 0.053 RESID 83 (L): CA 51.332 51.332 54.618 -3.286 RESID 83 (L): CB 43.475 43.475 46.632 -3.157 RESID 84 (E): N 125.594 125.594 123.225 2.369 RESID 84 (E): HA 4.712 4.712 4.734 -0.022 RESID 84 (E): CA 54.390 54.390 55.274 -0.884 RESID 84 (E): CB 28.122 28.122 32.664 -4.542 RESID 85 (E): N 123.904 123.904 126.658 -2.754 RESID 85 (E): HA 4.429 4.429 4.421 0.008 RESID 85 (E): CA 53.896 53.896 57.019 -3.123 RESID 85 (E): CB 28.642 28.642 31.014 -2.372 RESID 86 (Y): N 123.323 123.323 119.235 4.088 RESID 86 (Y): HA 4.721 4.721 4.938 -0.217 RESID 86 (Y): CA 53.909 53.909 56.533 -2.624 RESID 86 (Y): CB 36.596 36.596 39.386 -2.791 N HA C CA CB H RESID 3 (E): 2.667 -0.070 ----- 3.545 -0.994 ----- RESID 4 (T): 6.846 -0.026 ----- -2.840 -3.005 ----- RESID 5 (P): ----- ----- ----- -2.381 -0.796 ----- RESID 6 (L): 1.066 -0.440 ----- -1.258 -0.712 ----- RESID 8 (T): 2.748 -0.178 ----- -2.570 -1.786 ----- RESID 9 (A): -2.180 -0.059 ----- -2.496 -3.094 ----- RESID 10 (R): -1.755 -0.148 ----- -1.930 -2.491 ----- RESID 11 (H): 1.002 0.362 ----- -2.638 -1.953 ----- RESID 12 (M): 0.975 -0.041 ----- -3.222 -3.699 ----- RESID 13 (S): 3.786 -0.279 ----- -2.223 -3.003 ----- RESID 14 (K): -0.400 -0.041 ----- -2.383 -2.342 ----- RESID 15 (W): 0.917 -0.318 ----- -1.455 -2.096 ----- RESID 16 (E): -1.229 -0.000 ----- -3.213 -0.781 ----- RESID 17 (E): -2.073 -0.051 ----- -2.672 -2.428 ----- RESID 18 (I): 0.632 -0.015 ----- -2.358 -1.928 ----- RESID 19 (A): -1.716 0.011 ----- -1.698 -2.802 ----- RESID 20 (V): -2.531 -0.036 ----- -2.696 -1.874 ----- RESID 21 (K): 0.466 0.084 ----- -2.924 1.303 ----- RESID 22 (E): 0.205 -0.039 ----- -2.629 -3.084 ----- RESID 23 (A): 2.214 -0.205 ----- -0.832 -2.848 ----- RESID 24 (K): 0.325 -0.357 ----- -1.905 -4.046 ----- RESID 25 (K): -3.342 -0.059 ----- -3.490 -2.508 ----- RESID 26 (R): -0.116 -0.111 ----- -2.496 -2.348 ----- RESID 27 (Y): -0.904 0.187 ----- -2.675 -3.612 ----- RESID 28 (P): ----- 0.417 ----- -2.122 -2.381 ----- RESID 29 (L): -1.255 0.200 ----- -3.449 -3.055 ----- RESID 30 (A): 2.373 0.360 ----- -2.827 -0.550 ----- RESID 31 (Q): 1.685 -0.123 ----- -2.139 -3.120 ----- RESID 32 (V): 2.231 0.511 ----- -1.158 -4.181 ----- RESID 33 (L): 4.420 -0.558 ----- -0.463 -1.287 ----- RESID 34 (F): -4.683 -0.892 ----- -3.030 -2.252 ----- RESID 35 (K): -0.257 0.545 ----- -3.594 -1.881 ----- RESID 36 (Q): -2.246 0.384 ----- -2.604 -3.427 ----- RESID 37 (K): 6.998 0.154 ----- -1.076 -2.566 ----- RESID 38 (V): 4.552 -0.147 ----- -2.229 -1.110 ----- RESID 39 (W): 0.283 0.141 ----- -3.392 -1.567 ----- RESID 40 (D): 2.072 0.434 ----- -2.645 -0.237 ----- RESID 41 (R): 3.468 0.436 ----- -3.460 0.469 ----- RESID 42 (K): 5.442 -0.084 ----- -0.941 -2.763 ----- RESID 43 (R): 4.159 0.036 ----- -3.195 -0.295 ----- RESID 44 (K): 1.355 -0.178 ----- -2.114 -2.445 ----- RESID 45 (D): -1.142 -0.113 ----- -2.762 -2.997 ----- RESID 46 (E): 1.170 -0.052 ----- -1.564 -3.594 ----- RESID 47 (A): 4.477 0.154 ----- -2.584 -3.282 ----- RESID 48 (V): -2.476 0.388 ----- -3.570 -2.719 ----- RESID 49 (K): -1.945 0.553 ----- -3.146 ----- ----- RESID 50 (Q): -0.460 0.258 ----- -3.964 -6.161 ----- RESID 51 (Y): 4.268 0.446 ----- -2.796 -1.795 ----- RESID 52 (H): 1.415 0.174 ----- -2.873 -2.914 ----- RESID 53 (L): 0.116 0.589 ----- -1.844 -1.783 ----- RESID 54 (T): 2.261 0.218 ----- -2.177 -2.861 ----- RESID 55 (L): 2.957 0.181 ----- -3.035 -1.581 ----- RESID 56 (R): -2.765 0.323 ----- -2.664 -2.189 ----- RESID 57 (E): 1.644 -0.134 ----- -2.096 -2.409 ----- RESID 58 (G): 1.463 ----- ----- -2.236 ----- ----- RESID 59 (S): 2.554 -0.095 ----- -1.931 -2.608 ----- RESID 60 (K): 0.853 -0.010 ----- -2.309 -3.025 ----- RESID 61 (E): 1.497 0.211 ----- -3.021 -2.913 ----- RESID 62 (F): 2.735 0.079 ----- -2.442 -3.526 ----- RESID 63 (G): -1.946 ----- ----- -2.637 ----- ----- RESID 64 (V): -2.128 0.494 ----- -2.459 -1.074 ----- RESID 65 (F): 1.885 0.571 ----- -1.970 -3.170 ----- RESID 66 (V): 4.099 0.679 ----- -2.998 -2.172 ----- RESID 67 (T): 0.906 ----- ----- -4.589 -1.031 ----- RESID 68 (I): 0.788 0.599 ----- -2.922 0.966 ----- RESID 69 (S): -1.145 0.540 ----- -4.599 -2.915 ----- RESID 70 (F): 2.020 -0.109 ----- -2.566 -1.095 ----- RESID 71 (D): 2.656 -0.019 ----- -2.555 -4.052 ----- RESID 72 (P): ----- -0.239 ----- -2.529 -2.449 ----- RESID 73 (Y): -2.734 0.355 ----- -3.108 -2.759 ----- RESID 74 (S): 2.007 -0.124 ----- -2.134 -0.928 ----- RESID 75 (Q): -1.859 -0.218 ----- -1.874 -3.076 ----- RESID 76 (K): -0.938 0.114 ----- -2.449 -1.853 ----- RESID 77 (V): -0.445 -0.068 ----- -2.132 -1.819 ----- RESID 78 (N): -0.941 0.040 ----- -2.538 -2.672 ----- RESID 79 (K): -0.238 -0.122 ----- -2.111 -3.565 ----- RESID 80 (I): 3.067 -0.101 ----- -2.454 -3.244 ----- RESID 81 (A): 0.967 0.135 ----- -2.580 -2.325 ----- RESID 82 (I): 3.648 0.430 ----- -2.250 -4.280 ----- RESID 83 (L): 4.326 0.053 ----- -3.286 -3.157 ----- RESID 84 (E): 2.369 -0.022 ----- -0.884 -4.542 ----- RESID 85 (E): -2.754 0.008 ----- -3.123 -2.372 ----- RESID 86 (Y): 4.088 -0.217 ----- -2.624 -2.791 ----- DATA CS_STAT_INFO N RMS: 2.595 ppm Count: 81 Average Difference: -0.917 +/- 2.442 ppm DATA CS_STAT_INFO HA RMS: 0.300 ppm Count: 79 Average Difference: -0.073 +/- 0.293 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.629 ppm Count: 84 Average Difference: 2.436 +/- 0.995 ppm DATA CS_STAT_INFO CB RMS: 2.646 ppm Count: 81 Average Difference: 2.355 +/- 1.215 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.598 120.598 120.597 0.001 RESID 2 (E): CA 53.965 53.965 55.804 -1.839 RESID 2 (E): CB 27.978 27.978 30.739 -2.761 RESID 3 (E): N 120.984 120.984 119.355 1.629 RESID 3 (E): HA 4.198 4.198 4.281 -0.083 RESID 3 (E): CA 60.035 60.035 56.678 3.357 RESID 3 (E): CB 30.268 30.268 30.840 -0.572 RESID 4 (T): N 117.936 117.936 109.496 8.440 RESID 4 (T): HA 4.665 4.665 4.460 0.205 RESID 4 (T): CA 57.307 57.307 59.425 -2.118 RESID 4 (T): CB 67.215 67.215 70.044 -2.829 RESID 5 (P): CA 60.740 60.740 63.303 -2.563 RESID 5 (P): CB 29.700 29.700 29.259 0.441 RESID 6 (L): N 122.097 122.097 120.186 1.911 RESID 6 (L): HA 4.381 4.381 4.736 -0.355 RESID 6 (L): CA 53.015 53.015 54.681 -1.667 RESID 6 (L): CB 40.054 40.054 41.659 -1.605 RESID 8 (T): N 116.987 116.987 111.294 5.693 RESID 8 (T): HA 4.348 4.348 4.342 0.006 RESID 8 (T): CA 59.340 59.340 61.258 -1.917 RESID 8 (T): CB 67.234 67.234 70.839 -3.605 RESID 9 (A): N 125.944 125.944 124.453 1.491 RESID 9 (A): HA 4.374 4.374 4.446 -0.072 RESID 9 (A): CA 50.009 50.009 52.658 -2.649 RESID 9 (A): CB 16.807 16.807 18.910 -2.103 RESID 10 (R): N 119.637 119.637 122.684 -3.047 RESID 10 (R): HA 4.323 4.323 4.370 -0.047 RESID 10 (R): CA 53.532 53.532 55.114 -1.582 RESID 10 (R): CB 28.492 28.492 32.811 -4.319 RESID 11 (H): N 119.667 119.667 121.575 -1.908 RESID 11 (H): HA 4.717 4.717 4.493 0.224 RESID 11 (H): CA 52.790 52.790 56.792 -4.002 RESID 11 (H): CB 27.033 27.033 30.564 -3.530 RESID 12 (M): N 122.280 122.280 119.223 3.057 RESID 12 (M): HA 4.543 4.543 4.774 -0.231 RESID 12 (M): CA 53.058 53.058 54.694 -1.637 RESID 12 (M): CB 29.647 29.647 35.930 -6.283 RESID 13 (S): N 118.363 118.363 115.888 2.475 RESID 13 (S): HA 4.515 4.515 4.835 -0.320 RESID 13 (S): CA 55.083 55.083 56.990 -1.907 RESID 13 (S): CB 62.243 62.243 65.329 -3.086 RESID 14 (K): N 123.039 123.039 126.122 -3.083 RESID 14 (K): HA 3.926 3.926 3.840 0.086 RESID 14 (K): CA 55.880 55.880 58.505 -2.625 RESID 14 (K): CB 29.495 29.495 31.855 -2.361 RESID 15 (W): N 118.585 118.585 117.238 1.347 RESID 15 (W): HA 4.379 4.379 4.617 -0.238 RESID 15 (W): CA 55.569 55.569 57.013 -1.444 RESID 15 (W): CB 27.426 27.426 28.559 -1.133 RESID 16 (E): N 119.418 119.418 120.774 -1.356 RESID 16 (E): HA 2.976 2.976 3.664 -0.688 RESID 16 (E): CA 56.540 56.540 60.056 -3.516 RESID 16 (E): CB 27.787 27.787 28.399 -0.612 RESID 17 (E): N 117.377 117.377 119.419 -2.042 RESID 17 (E): HA 3.910 3.910 4.088 -0.178 RESID 17 (E): CA 56.898 56.898 59.066 -2.168 RESID 17 (E): CB 26.853 26.853 29.308 -2.455 RESID 18 (I): N 119.807 119.807 120.367 -0.560 RESID 18 (I): HA 3.668 3.668 3.764 -0.096 RESID 18 (I): CA 62.745 62.745 65.254 -2.509 RESID 18 (I): CB 35.663 35.663 37.713 -2.050 RESID 19 (A): N 121.744 121.744 122.998 -1.254 RESID 19 (A): HA 3.955 3.955 4.062 -0.107 RESID 19 (A): CA 53.443 53.443 55.540 -2.097 RESID 19 (A): CB 15.274 15.274 18.292 -3.018 RESID 20 (V): N 115.918 115.918 117.885 -1.967 RESID 20 (V): HA 3.399 3.399 3.430 -0.031 RESID 20 (V): CA 64.329 64.329 66.525 -2.196 RESID 20 (V): CB 29.404 29.404 31.634 -2.230 RESID 21 (K): N 119.785 119.785 119.148 0.637 RESID 21 (K): HA 3.921 3.921 3.989 -0.068 RESID 21 (K): CA 57.442 57.442 59.937 -2.495 RESID 21 (K): CB 33.512 33.512 32.258 1.254 RESID 22 (E): N 118.955 118.955 119.760 -0.805 RESID 22 (E): HA 4.069 4.069 4.119 -0.050 RESID 22 (E): CA 56.261 56.261 59.582 -3.321 RESID 22 (E): CB 26.096 26.096 29.686 -3.590 RESID 23 (A): N 122.253 122.253 119.105 3.148 RESID 23 (A): HA 4.101 4.101 4.381 -0.280 RESID 23 (A): CA 53.226 53.226 54.086 -0.860 RESID 23 (A): CB 15.509 15.509 18.454 -2.945 RESID 24 (K): N 116.889 116.889 115.151 1.738 RESID 24 (K): HA 4.019 4.019 4.486 -0.467 RESID 24 (K): CA 55.745 55.745 57.740 -1.995 RESID 24 (K): CB 29.185 29.185 33.558 -4.373 RESID 25 (K): N 117.772 117.772 121.723 -3.951 RESID 25 (K): HA 4.023 4.023 4.159 -0.136 RESID 25 (K): CA 56.340 56.340 58.782 -2.442 RESID 25 (K): CB 30.202 30.202 32.077 -1.875 RESID 26 (R): N 117.176 117.176 118.815 -1.639 RESID 26 (R): HA 4.057 4.057 4.006 0.051 RESID 26 (R): CA 53.991 53.991 56.831 -2.840 RESID 26 (R): CB 28.034 28.034 30.369 -2.335 RESID 27 (Y): N 117.344 117.344 117.963 -0.619 RESID 27 (Y): HA 5.082 5.082 4.867 0.215 RESID 27 (Y): CA 52.558 52.558 55.191 -2.633 RESID 27 (Y): CB 35.987 35.987 39.053 -3.066 RESID 28 (P): HA 4.749 4.749 4.513 0.236 RESID 28 (P): CA 62.393 62.393 64.347 -1.954 RESID 28 (P): CB 29.855 29.855 32.212 -2.357 RESID 29 (L): N 117.758 117.758 118.500 -0.742 RESID 29 (L): HA 4.589 4.589 4.490 0.099 RESID 29 (L): CA 51.574 51.574 54.682 -3.108 RESID 29 (L): CB 38.890 38.890 42.627 -3.737 RESID 30 (A): N 122.493 122.493 118.639 3.854 RESID 30 (A): HA 4.851 4.851 4.972 -0.121 RESID 30 (A): CA 48.855 48.855 50.794 -1.939 RESID 30 (A): CB 19.668 19.668 22.226 -2.558 RESID 31 (Q): N 118.936 118.936 117.175 1.761 RESID 31 (Q): HA 4.639 4.639 4.676 -0.037 RESID 31 (Q): CA 51.271 51.271 54.213 -2.942 RESID 31 (Q): CB 28.843 28.843 32.666 -3.823 RESID 32 (V): N 123.815 123.815 121.650 2.165 RESID 32 (V): HA 4.665 4.665 4.233 0.432 RESID 32 (V): CA 60.265 60.265 61.169 -0.904 RESID 32 (V): CB 28.878 28.878 32.902 -4.024 RESID 33 (L): N 128.709 128.709 124.700 4.009 RESID 33 (L): HA 4.242 4.242 4.752 -0.510 RESID 33 (L): CA 53.383 53.383 53.784 -0.401 RESID 33 (L): CB 41.123 41.123 41.699 -0.576 RESID 34 (F): N 114.779 114.779 119.021 -4.242 RESID 34 (F): HA 3.906 3.906 4.738 -0.832 RESID 34 (F): CA 53.915 53.915 57.375 -3.460 RESID 34 (F): CB 40.653 40.653 42.897 -2.244 RESID 35 (K): N 120.077 120.077 124.102 -4.025 RESID 35 (K): HA 5.238 5.238 4.603 0.635 RESID 35 (K): CA 52.297 52.297 55.956 -3.659 RESID 35 (K): CB 32.998 32.998 34.293 -1.295 RESID 36 (Q): N 119.491 119.491 124.566 -5.075 RESID 36 (Q): HA 5.236 5.236 4.779 0.457 RESID 36 (Q): CA 52.197 52.197 54.591 -2.394 RESID 36 (Q): CB 30.609 30.609 33.356 -2.747 RESID 37 (K): N 128.471 128.471 122.353 6.118 RESID 37 (K): HA 4.795 4.795 4.317 0.478 RESID 37 (K): CA 54.661 54.661 57.275 -2.614 RESID 37 (K): CB 31.273 31.273 33.400 -2.127 RESID 38 (V): N 125.112 125.112 115.216 9.896 RESID 38 (V): HA 4.337 4.337 4.538 -0.201 RESID 38 (V): CA 60.252 60.252 60.644 -0.392 RESID 38 (V): CB 30.720 30.720 33.968 -3.248 RESID 39 (W): N 123.085 123.085 123.783 -0.698 RESID 39 (W): HA 4.849 4.849 4.682 0.167 RESID 39 (W): CA 54.206 54.206 58.097 -3.891 RESID 39 (W): CB 30.461 30.461 29.848 0.613 RESID 40 (D): N 123.000 123.000 127.233 -4.233 RESID 40 (D): HA 5.128 5.128 4.915 0.213 RESID 40 (D): CA 51.105 51.105 52.463 -1.358 RESID 40 (D): CB 41.077 41.077 40.875 0.202 RESID 41 (R): N 123.259 123.259 120.225 3.034 RESID 41 (R): HA 4.548 4.548 4.592 -0.044 RESID 41 (R): CA 52.623 52.623 54.892 -2.269 RESID 41 (R): CB 31.417 31.417 32.453 -1.036 RESID 42 (K): N 124.798 124.798 117.878 6.920 RESID 42 (K): HA 4.688 4.688 4.465 0.223 RESID 42 (K): CA 53.773 53.773 54.676 -0.903 RESID 42 (K): CB 31.787 31.787 34.257 -2.470 RESID 43 (R): N 124.461 124.461 119.932 4.529 RESID 43 (R): HA 4.649 4.649 4.574 0.075 RESID 43 (R): CA 52.179 52.179 55.035 -2.856 RESID 43 (R): CB 30.149 30.149 30.726 -0.577 RESID 44 (K): N 121.297 121.297 120.556 0.741 RESID 44 (K): HA 4.023 4.023 4.129 -0.106 RESID 44 (K): CA 56.636 56.636 58.776 -2.140 RESID 44 (K): CB 30.112 30.112 32.421 -2.309 RESID 45 (D): N 115.145 115.145 116.252 -1.107 RESID 45 (D): HA 4.750 4.750 4.862 -0.112 RESID 45 (D): CA 51.100 51.100 53.695 -2.595 RESID 45 (D): CB 38.693 38.693 42.249 -3.556 RESID 46 (E): N 118.274 118.274 118.120 0.154 RESID 46 (E): HA 4.467 4.467 4.559 -0.092 RESID 46 (E): CA 53.722 53.722 55.339 -1.617 RESID 46 (E): CB 30.070 30.070 33.865 -3.795 RESID 47 (A): N 127.506 127.506 123.148 4.358 RESID 47 (A): HA 4.694 4.694 4.473 0.221 RESID 47 (A): CA 48.108 48.108 50.563 -2.455 RESID 47 (A): CB 18.842 18.842 22.246 -3.404 RESID 48 (V): N 118.088 118.088 117.229 0.859 RESID 48 (V): HA 5.345 5.345 4.846 0.499 RESID 48 (V): CA 57.625 57.625 60.669 -3.044 RESID 48 (V): CB 33.496 33.496 32.703 0.793 RESID 49 (K): N 124.725 124.725 124.035 0.690 RESID 49 (K): HA 5.357 5.357 4.692 0.665 RESID 49 (K): CA 52.039 52.039 55.232 -3.193 RESID 50 (Q): N 121.028 121.028 122.193 -1.165 RESID 50 (Q): HA 4.986 4.986 4.623 0.363 RESID 50 (Q): CA 52.113 52.113 54.463 -2.350 RESID 50 (Q): CB 23.684 23.684 30.300 -6.616 RESID 51 (Y): N 124.549 124.549 116.169 8.380 RESID 51 (Y): HA 5.218 5.218 4.889 0.329 RESID 51 (Y): CA 54.550 54.550 56.925 -2.375 RESID 51 (Y): CB 40.280 40.280 42.411 -2.131 RESID 52 (H): N 121.301 121.301 121.350 -0.049 RESID 52 (H): HA 5.219 5.219 5.378 -0.159 RESID 52 (H): CA 51.708 51.708 54.046 -2.338 RESID 52 (H): CB 28.907 28.907 32.525 -3.618 RESID 53 (L): N 127.743 127.743 126.617 1.126 RESID 53 (L): HA 5.208 5.208 4.629 0.579 RESID 53 (L): CA 50.887 50.887 52.656 -1.769 RESID 53 (L): CB 42.084 42.084 45.153 -3.069 RESID 54 (T): N 117.996 117.996 117.387 0.609 RESID 54 (T): HA 4.600 4.600 4.399 0.201 RESID 54 (T): CA 59.774 59.774 61.908 -2.134 RESID 54 (T): CB 67.153 67.153 69.671 -2.518 RESID 55 (L): N 129.329 129.329 125.560 3.769 RESID 55 (L): HA 5.074 5.074 4.783 0.291 RESID 55 (L): CA 50.769 50.769 53.192 -2.423 RESID 55 (L): CB 42.090 42.090 42.531 -0.441 RESID 56 (R): N 117.231 117.231 119.447 -2.216 RESID 56 (R): HA 5.357 5.357 4.785 0.572 RESID 56 (R): CA 51.875 51.875 55.367 -3.492 RESID 56 (R): CB 31.945 31.945 33.741 -1.796 RESID 57 (E): N 128.411 128.411 128.315 0.096 RESID 57 (E): HA 4.691 4.691 4.860 -0.169 RESID 57 (E): CA 52.864 52.864 55.117 -2.253 RESID 57 (E): CB 29.942 29.942 32.285 -2.343 RESID 58 (G): N 118.265 118.265 117.006 1.259 RESID 58 (G): CA 44.943 44.943 47.116 -2.173 RESID 59 (S): N 122.061 122.061 119.611 2.450 RESID 59 (S): HA 4.567 4.567 4.646 -0.079 RESID 59 (S): CA 55.730 55.730 58.182 -2.452 RESID 59 (S): CB 61.262 61.262 64.089 -2.827 RESID 60 (K): N 124.154 124.154 123.772 0.382 RESID 60 (K): HA 4.620 4.620 4.506 0.114 RESID 60 (K): CA 53.444 53.444 55.835 -2.391 RESID 60 (K): CB 32.144 32.144 34.333 -2.189 RESID 61 (E): N 125.701 125.701 122.662 3.039 RESID 61 (E): HA 5.514 5.514 5.229 0.285 RESID 61 (E): CA 52.106 52.106 55.127 -3.021 RESID 61 (E): CB 29.540 29.540 32.816 -3.276 RESID 62 (F): N 121.360 121.360 118.645 2.715 RESID 62 (F): HA 5.046 5.046 4.940 0.106 RESID 62 (F): CA 53.363 53.363 55.790 -2.427 RESID 62 (F): CB 37.799 37.799 41.742 -3.943 RESID 63 (G): N 107.546 107.546 108.029 -0.483 RESID 63 (G): CA 41.632 41.632 44.202 -2.570 RESID 64 (V): N 115.031 115.031 117.239 -2.208 RESID 64 (V): HA 5.020 5.020 5.017 0.003 RESID 64 (V): CA 57.030 57.030 59.751 -2.720 RESID 64 (V): CB 34.152 34.152 34.062 0.090 RESID 65 (F): N 122.208 122.208 127.547 -5.339 RESID 65 (F): HA 5.632 5.632 4.839 0.793 RESID 65 (F): CA 54.000 54.000 57.106 -3.106 RESID 65 (F): CB 39.295 39.295 38.694 0.601 RESID 66 (V): N 123.832 123.832 125.086 -1.254 RESID 66 (V): HA 5.157 5.157 4.014 1.143 RESID 66 (V): CA 58.634 58.634 63.820 -5.186 RESID 66 (V): CB 32.312 32.312 31.665 0.647 RESID 67 (T): N 125.293 125.293 123.027 2.266 RESID 67 (T): CA 57.150 57.150 61.684 -4.535 RESID 67 (T): CB 67.050 67.050 70.274 -3.224 RESID 68 (I): N 128.624 128.624 128.268 0.356 RESID 68 (I): HA 4.863 4.863 4.677 0.186 RESID 68 (I): CA 58.233 58.233 60.303 -2.070 RESID 68 (I): CB 39.314 39.314 41.527 -2.213 RESID 69 (S): N 122.023 122.023 121.690 0.333 RESID 69 (S): HA 5.804 5.804 5.430 0.374 RESID 69 (S): CA 53.530 53.530 56.969 -3.439 RESID 69 (S): CB 61.921 61.921 65.621 -3.700 RESID 70 (F): N 123.800 123.800 121.052 2.748 RESID 70 (F): HA 5.377 5.377 5.489 -0.112 RESID 70 (F): CA 53.143 53.143 55.447 -2.304 RESID 70 (F): CB 40.368 40.368 41.672 -1.304 RESID 71 (D): N 121.547 121.547 120.033 1.514 RESID 71 (D): HA 5.099 5.099 5.038 0.061 RESID 71 (D): CA 48.222 48.222 50.732 -2.510 RESID 71 (D): CB 40.845 40.845 43.900 -3.055 RESID 72 (P): HA 4.365 4.365 4.482 -0.117 RESID 72 (P): CA 61.599 61.599 64.383 -2.784 RESID 72 (P): CB 29.666 29.666 32.105 -2.439 RESID 73 (Y): N 118.085 118.085 120.910 -2.825 RESID 73 (Y): HA 4.626 4.626 4.279 0.347 RESID 73 (Y): CA 57.330 57.330 60.506 -3.176 RESID 73 (Y): CB 35.580 35.580 38.401 -2.821 RESID 74 (S): N 113.942 113.942 111.813 2.129 RESID 74 (S): HA 4.506 4.506 4.612 -0.106 RESID 74 (S): CA 56.253 56.253 58.520 -2.267 RESID 74 (S): CB 62.670 62.670 63.147 -0.477 RESID 75 (Q): N 115.717 115.717 118.303 -2.586 RESID 75 (Q): HA 4.244 4.244 4.528 -0.284 RESID 75 (Q): CA 55.572 55.572 57.166 -1.595 RESID 75 (Q): CB 23.623 23.623 26.944 -3.321 RESID 76 (K): N 119.205 119.205 120.302 -1.097 RESID 76 (K): HA 4.444 4.444 4.247 0.197 RESID 76 (K): CA 54.013 54.013 56.460 -2.447 RESID 76 (K): CB 31.375 31.375 32.578 -1.202 RESID 77 (V): N 125.587 125.587 127.636 -2.049 RESID 77 (V): HA 4.004 4.004 3.909 0.095 RESID 77 (V): CA 61.558 61.558 63.961 -2.402 RESID 77 (V): CB 30.401 30.401 31.344 -0.943 RESID 78 (N): N 126.604 126.604 128.441 -1.837 RESID 78 (N): HA 4.950 4.950 4.800 0.150 RESID 78 (N): CA 51.577 51.577 54.500 -2.923 RESID 78 (N): CB 37.361 37.361 39.433 -2.072 RESID 79 (K): N 118.463 118.463 118.680 -0.217 RESID 79 (K): HA 4.618 4.618 4.672 -0.054 RESID 79 (K): CA 53.572 53.572 55.948 -2.376 RESID 79 (K): CB 33.529 33.529 36.234 -2.705 RESID 80 (I): N 123.294 123.294 121.947 1.347 RESID 80 (I): HA 5.071 5.071 5.260 -0.189 RESID 80 (I): CA 57.696 57.696 60.036 -2.340 RESID 80 (I): CB 38.260 38.260 42.121 -3.861 RESID 81 (A): N 130.466 130.466 127.769 2.697 RESID 81 (A): HA 5.036 5.036 4.841 0.195 RESID 81 (A): CA 48.222 48.222 51.253 -3.031 RESID 81 (A): CB 20.074 20.074 22.428 -2.354 RESID 82 (I): N 122.249 122.249 118.636 3.613 RESID 82 (I): HA 5.242 5.242 4.605 0.637 RESID 82 (I): CA 57.675 57.675 59.978 -2.303 RESID 82 (I): CB 37.792 37.792 40.605 -2.813 RESID 83 (L): N 129.605 129.605 125.252 4.353 RESID 83 (L): HA 4.954 4.954 4.903 0.051 RESID 83 (L): CA 51.332 51.332 54.502 -3.171 RESID 83 (L): CB 43.475 43.475 46.986 -3.511 RESID 84 (E): N 125.594 125.594 122.126 3.468 RESID 84 (E): HA 4.712 4.712 5.008 -0.296 RESID 84 (E): CA 54.390 54.390 55.354 -0.964 RESID 84 (E): CB 28.122 28.122 32.407 -4.285 RESID 85 (E): N 123.904 123.904 125.211 -1.307 RESID 85 (E): HA 4.429 4.429 4.558 -0.129 RESID 85 (E): CA 53.896 53.896 56.582 -2.686 RESID 85 (E): CB 28.642 28.642 30.860 -2.219 RESID 86 (Y): N 123.323 123.323 121.891 1.432 RESID 86 (Y): HA 4.721 4.721 4.901 -0.180 RESID 86 (Y): CA 53.909 53.909 56.438 -2.529 RESID 86 (Y): CB 36.596 36.596 39.664 -3.068 N HA C CA CB H RESID 3 (E): 1.629 -0.083 ----- 3.357 -0.572 ----- RESID 4 (T): 8.440 0.205 ----- -2.118 -2.829 ----- RESID 5 (P): ----- ----- ----- -2.563 0.441 ----- RESID 6 (L): 1.911 -0.355 ----- -1.667 -1.605 ----- RESID 8 (T): 5.693 0.006 ----- -1.917 -3.605 ----- RESID 9 (A): 1.491 -0.072 ----- -2.649 -2.103 ----- RESID 10 (R): -3.047 -0.047 ----- -1.582 -4.319 ----- RESID 11 (H): -1.908 0.224 ----- -4.002 -3.530 ----- RESID 12 (M): 3.057 -0.231 ----- -1.637 -6.283 ----- RESID 13 (S): 2.475 -0.320 ----- -1.907 -3.086 ----- RESID 14 (K): -3.083 0.086 ----- -2.625 -2.361 ----- RESID 15 (W): 1.347 -0.238 ----- -1.444 -1.133 ----- RESID 16 (E): -1.356 -0.688 ----- -3.516 -0.612 ----- RESID 17 (E): -2.042 -0.178 ----- -2.168 -2.455 ----- RESID 18 (I): -0.560 -0.096 ----- -2.509 -2.050 ----- RESID 19 (A): -1.254 -0.107 ----- -2.097 -3.018 ----- RESID 20 (V): -1.967 -0.031 ----- -2.196 -2.230 ----- RESID 21 (K): 0.637 -0.068 ----- -2.495 1.254 ----- RESID 22 (E): -0.805 -0.050 ----- -3.321 -3.590 ----- RESID 23 (A): 3.148 -0.280 ----- -0.860 -2.945 ----- RESID 24 (K): 1.738 -0.467 ----- -1.995 -4.373 ----- RESID 25 (K): -3.951 -0.136 ----- -2.442 -1.875 ----- RESID 26 (R): -1.639 0.051 ----- -2.840 -2.335 ----- RESID 27 (Y): -0.619 0.215 ----- -2.633 -3.066 ----- RESID 28 (P): ----- 0.236 ----- -1.954 -2.357 ----- RESID 29 (L): -0.742 0.099 ----- -3.108 -3.737 ----- RESID 30 (A): 3.854 -0.121 ----- -1.939 -2.558 ----- RESID 31 (Q): 1.761 -0.037 ----- -2.942 -3.823 ----- RESID 32 (V): 2.165 0.432 ----- -0.904 -4.024 ----- RESID 33 (L): 4.009 -0.510 ----- -0.401 -0.576 ----- RESID 34 (F): -4.242 -0.832 ----- -3.460 -2.244 ----- RESID 35 (K): -4.025 0.635 ----- -3.659 -1.295 ----- RESID 36 (Q): -5.075 0.457 ----- -2.394 -2.747 ----- RESID 37 (K): 6.118 0.478 ----- -2.614 -2.127 ----- RESID 38 (V): 9.896 -0.201 ----- -0.392 -3.248 ----- RESID 39 (W): -0.698 0.167 ----- -3.891 0.613 ----- RESID 40 (D): -4.233 0.213 ----- -1.358 0.202 ----- RESID 41 (R): 3.034 -0.044 ----- -2.269 -1.036 ----- RESID 42 (K): 6.920 0.223 ----- -0.903 -2.470 ----- RESID 43 (R): 4.529 0.075 ----- -2.856 -0.577 ----- RESID 44 (K): 0.741 -0.106 ----- -2.140 -2.309 ----- RESID 45 (D): -1.107 -0.112 ----- -2.595 -3.556 ----- RESID 46 (E): 0.154 -0.092 ----- -1.617 -3.795 ----- RESID 47 (A): 4.358 0.221 ----- -2.455 -3.404 ----- RESID 48 (V): 0.859 0.499 ----- -3.044 0.793 ----- RESID 49 (K): 0.690 0.665 ----- -3.193 ----- ----- RESID 50 (Q): -1.165 0.363 ----- -2.350 -6.616 ----- RESID 51 (Y): 8.380 0.329 ----- -2.375 -2.131 ----- RESID 52 (H): -0.049 -0.159 ----- -2.338 -3.618 ----- RESID 53 (L): 1.126 0.579 ----- -1.769 -3.069 ----- RESID 54 (T): 0.609 0.201 ----- -2.134 -2.518 ----- RESID 55 (L): 3.769 0.291 ----- -2.423 -0.441 ----- RESID 56 (R): -2.216 0.572 ----- -3.492 -1.796 ----- RESID 57 (E): 0.096 -0.169 ----- -2.253 -2.343 ----- RESID 58 (G): 1.259 ----- ----- -2.173 ----- ----- RESID 59 (S): 2.450 -0.079 ----- -2.452 -2.827 ----- RESID 60 (K): 0.382 0.114 ----- -2.391 -2.189 ----- RESID 61 (E): 3.039 0.285 ----- -3.021 -3.276 ----- RESID 62 (F): 2.715 0.106 ----- -2.427 -3.943 ----- RESID 63 (G): -0.483 ----- ----- -2.570 ----- ----- RESID 64 (V): -2.208 0.003 ----- -2.720 0.090 ----- RESID 65 (F): -5.339 0.793 ----- -3.106 0.601 ----- RESID 66 (V): -1.254 1.143 ----- -5.186 0.647 ----- RESID 67 (T): 2.266 ----- ----- -4.535 -3.224 ----- RESID 68 (I): 0.356 0.186 ----- -2.070 -2.213 ----- RESID 69 (S): 0.333 0.374 ----- -3.439 -3.700 ----- RESID 70 (F): 2.748 -0.112 ----- -2.304 -1.304 ----- RESID 71 (D): 1.514 0.061 ----- -2.510 -3.055 ----- RESID 72 (P): ----- -0.117 ----- -2.784 -2.439 ----- RESID 73 (Y): -2.825 0.347 ----- -3.176 -2.821 ----- RESID 74 (S): 2.129 -0.106 ----- -2.267 -0.477 ----- RESID 75 (Q): -2.586 -0.284 ----- -1.595 -3.321 ----- RESID 76 (K): -1.097 0.197 ----- -2.447 -1.202 ----- RESID 77 (V): -2.049 0.095 ----- -2.402 -0.943 ----- RESID 78 (N): -1.837 0.150 ----- -2.923 -2.072 ----- RESID 79 (K): -0.217 -0.054 ----- -2.376 -2.705 ----- RESID 80 (I): 1.347 -0.189 ----- -2.340 -3.861 ----- RESID 81 (A): 2.697 0.195 ----- -3.031 -2.354 ----- RESID 82 (I): 3.613 0.637 ----- -2.303 -2.813 ----- RESID 83 (L): 4.353 0.051 ----- -3.171 -3.511 ----- RESID 84 (E): 3.468 -0.296 ----- -0.964 -4.285 ----- RESID 85 (E): -1.307 -0.129 ----- -2.686 -2.219 ----- RESID 86 (Y): 1.432 -0.180 ----- -2.529 -3.068 ----- DATA CS_STAT_INFO N RMS: 3.144 ppm Count: 81 Average Difference: -0.787 +/- 3.063 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 79 Average Difference: -0.062 +/- 0.326 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.577 ppm Count: 84 Average Difference: 2.367 +/- 1.026 ppm DATA CS_STAT_INFO CB RMS: 2.780 ppm Count: 81 Average Difference: 2.350 +/- 1.494 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.598 120.598 120.320 0.278 RESID 2 (E): CA 53.965 53.965 55.658 -1.693 RESID 2 (E): CB 27.978 27.978 31.069 -3.091 RESID 3 (E): N 120.984 120.984 118.435 2.549 RESID 3 (E): HA 4.198 4.198 3.880 0.318 RESID 3 (E): CA 60.035 60.035 56.629 3.406 RESID 3 (E): CB 30.268 30.268 30.792 -0.524 RESID 4 (T): N 117.936 117.936 108.664 9.272 RESID 4 (T): HA 4.665 4.665 4.641 0.024 RESID 4 (T): CA 57.307 57.307 58.526 -1.220 RESID 4 (T): CB 67.215 67.215 70.304 -3.089 RESID 5 (P): CA 60.740 60.740 63.941 -3.200 RESID 5 (P): CB 29.700 29.700 31.848 -2.148 RESID 6 (L): N 122.097 122.097 117.740 4.357 RESID 6 (L): HA 4.381 4.381 4.620 -0.239 RESID 6 (L): CA 53.015 53.015 54.189 -1.174 RESID 6 (L): CB 40.054 40.054 39.955 0.099 RESID 8 (T): N 116.987 116.987 117.073 -0.086 RESID 8 (T): HA 4.348 4.348 4.285 0.063 RESID 8 (T): CA 59.340 59.340 61.713 -2.373 RESID 8 (T): CB 67.234 67.234 70.272 -3.038 RESID 9 (A): N 125.944 125.944 127.008 -1.064 RESID 9 (A): HA 4.374 4.374 4.195 0.179 RESID 9 (A): CA 50.009 50.009 52.776 -2.767 RESID 9 (A): CB 16.807 16.807 18.835 -2.028 RESID 10 (R): N 119.637 119.637 122.448 -2.811 RESID 10 (R): HA 4.323 4.323 4.664 -0.341 RESID 10 (R): CA 53.532 53.532 54.755 -1.223 RESID 10 (R): CB 28.492 28.492 31.660 -3.168 RESID 11 (H): N 119.667 119.667 119.195 0.472 RESID 11 (H): HA 4.717 4.717 4.867 -0.150 RESID 11 (H): CA 52.790 52.790 55.498 -2.708 RESID 11 (H): CB 27.033 27.033 31.984 -4.951 RESID 12 (M): N 122.280 122.280 121.335 0.945 RESID 12 (M): HA 4.543 4.543 4.543 -0.000 RESID 12 (M): CA 53.058 53.058 55.091 -2.033 RESID 12 (M): CB 29.647 29.647 33.987 -4.340 RESID 13 (S): N 118.363 118.363 116.095 2.268 RESID 13 (S): HA 4.515 4.515 4.419 0.096 RESID 13 (S): CA 55.083 55.083 58.717 -3.634 RESID 13 (S): CB 62.243 62.243 64.444 -2.201 RESID 14 (K): N 123.039 123.039 123.073 -0.034 RESID 14 (K): HA 3.926 3.926 3.806 0.120 RESID 14 (K): CA 55.880 55.880 58.558 -2.678 RESID 14 (K): CB 29.495 29.495 31.781 -2.286 RESID 15 (W): N 118.585 118.585 116.012 2.573 RESID 15 (W): HA 4.379 4.379 4.897 -0.518 RESID 15 (W): CA 55.569 55.569 56.888 -1.319 RESID 15 (W): CB 27.426 27.426 30.162 -2.736 RESID 16 (E): N 119.418 119.418 122.022 -2.604 RESID 16 (E): HA 2.976 2.976 2.878 0.098 RESID 16 (E): CA 56.540 56.540 60.471 -3.931 RESID 16 (E): CB 27.787 27.787 29.266 -1.479 RESID 17 (E): N 117.377 117.377 117.961 -0.584 RESID 17 (E): HA 3.910 3.910 4.035 -0.125 RESID 17 (E): CA 56.898 56.898 59.275 -2.377 RESID 17 (E): CB 26.853 26.853 29.595 -2.742 RESID 18 (I): N 119.807 119.807 120.434 -0.627 RESID 18 (I): HA 3.668 3.668 3.702 -0.034 RESID 18 (I): CA 62.745 62.745 65.336 -2.591 RESID 18 (I): CB 35.663 35.663 37.833 -2.170 RESID 19 (A): N 121.744 121.744 122.865 -1.121 RESID 19 (A): HA 3.955 3.955 4.053 -0.098 RESID 19 (A): CA 53.443 53.443 55.431 -1.988 RESID 19 (A): CB 15.274 15.274 18.456 -3.182 RESID 20 (V): N 115.918 115.918 118.331 -2.413 RESID 20 (V): HA 3.399 3.399 3.550 -0.151 RESID 20 (V): CA 64.329 64.329 66.504 -2.175 RESID 20 (V): CB 29.404 29.404 30.746 -1.342 RESID 21 (K): N 119.785 119.785 120.543 -0.758 RESID 21 (K): HA 3.921 3.921 3.903 0.018 RESID 21 (K): CA 57.442 57.442 60.194 -2.752 RESID 21 (K): CB 33.512 33.512 32.280 1.232 RESID 22 (E): N 118.955 118.955 118.190 0.765 RESID 22 (E): HA 4.069 4.069 4.124 -0.055 RESID 22 (E): CA 56.261 56.261 59.069 -2.808 RESID 22 (E): CB 26.096 26.096 29.218 -3.122 RESID 23 (A): N 122.253 122.253 121.298 0.955 RESID 23 (A): HA 4.101 4.101 4.255 -0.154 RESID 23 (A): CA 53.226 53.226 54.872 -1.646 RESID 23 (A): CB 15.509 15.509 18.678 -3.169 RESID 24 (K): N 116.889 116.889 115.135 1.754 RESID 24 (K): HA 4.019 4.019 4.355 -0.336 RESID 24 (K): CA 55.745 55.745 57.717 -1.972 RESID 24 (K): CB 29.185 29.185 32.831 -3.646 RESID 25 (K): N 117.772 117.772 120.006 -2.234 RESID 25 (K): HA 4.023 4.023 4.315 -0.292 RESID 25 (K): CA 56.340 56.340 58.499 -2.159 RESID 25 (K): CB 30.202 30.202 32.793 -2.591 RESID 26 (R): N 117.176 117.176 119.254 -2.078 RESID 26 (R): HA 4.057 4.057 4.192 -0.135 RESID 26 (R): CA 53.991 53.991 57.665 -3.674 RESID 26 (R): CB 28.034 28.034 30.744 -2.710 RESID 27 (Y): N 117.344 117.344 117.007 0.337 RESID 27 (Y): HA 5.082 5.082 4.873 0.209 RESID 27 (Y): CA 52.558 52.558 55.449 -2.891 RESID 27 (Y): CB 35.987 35.987 38.296 -2.309 RESID 28 (P): HA 4.749 4.749 4.303 0.446 RESID 28 (P): CA 62.393 62.393 64.863 -2.470 RESID 28 (P): CB 29.855 29.855 31.927 -2.072 RESID 29 (L): N 117.758 117.758 117.331 0.427 RESID 29 (L): HA 4.589 4.589 4.531 0.058 RESID 29 (L): CA 51.574 51.574 54.762 -3.188 RESID 29 (L): CB 38.890 38.890 41.671 -2.781 RESID 30 (A): N 122.493 122.493 119.881 2.612 RESID 30 (A): HA 4.851 4.851 4.862 -0.011 RESID 30 (A): CA 48.855 48.855 50.992 -2.137 RESID 30 (A): CB 19.668 19.668 22.144 -2.476 RESID 31 (Q): N 118.936 118.936 117.118 1.818 RESID 31 (Q): HA 4.639 4.639 4.797 -0.158 RESID 31 (Q): CA 51.271 51.271 54.182 -2.911 RESID 31 (Q): CB 28.843 28.843 32.416 -3.572 RESID 32 (V): N 123.815 123.815 120.965 2.850 RESID 32 (V): HA 4.665 4.665 4.127 0.538 RESID 32 (V): CA 60.265 60.265 61.992 -1.726 RESID 32 (V): CB 28.878 28.878 32.437 -3.559 RESID 33 (L): N 128.709 128.709 121.808 6.901 RESID 33 (L): HA 4.242 4.242 4.812 -0.570 RESID 33 (L): CA 53.383 53.383 54.828 -1.445 RESID 33 (L): CB 41.123 41.123 42.743 -1.620 RESID 34 (F): N 114.779 114.779 119.225 -4.446 RESID 34 (F): HA 3.906 3.906 4.584 -0.678 RESID 34 (F): CA 53.915 53.915 57.337 -3.422 RESID 34 (F): CB 40.653 40.653 42.954 -2.301 RESID 35 (K): N 120.077 120.077 122.437 -2.360 RESID 35 (K): HA 5.238 5.238 4.581 0.657 RESID 35 (K): CA 52.297 52.297 56.449 -4.152 RESID 35 (K): CB 32.998 32.998 33.673 -0.675 RESID 36 (Q): N 119.491 119.491 122.364 -2.873 RESID 36 (Q): HA 5.236 5.236 4.735 0.501 RESID 36 (Q): CA 52.197 52.197 54.843 -2.646 RESID 36 (Q): CB 30.609 30.609 31.616 -1.008 RESID 37 (K): N 128.471 128.471 119.894 8.577 RESID 37 (K): HA 4.795 4.795 4.595 0.200 RESID 37 (K): CA 54.661 54.661 56.382 -1.721 RESID 37 (K): CB 31.273 31.273 33.660 -2.387 RESID 38 (V): N 125.112 125.112 117.377 7.735 RESID 38 (V): HA 4.337 4.337 4.306 0.031 RESID 38 (V): CA 60.252 60.252 61.226 -0.974 RESID 38 (V): CB 30.720 30.720 35.523 -4.803 RESID 39 (W): N 123.085 123.085 125.029 -1.944 RESID 39 (W): HA 4.849 4.849 4.639 0.210 RESID 39 (W): CA 54.206 54.206 56.966 -2.760 RESID 39 (W): CB 30.461 30.461 29.163 1.298 RESID 40 (D): N 123.000 123.000 126.003 -3.003 RESID 40 (D): HA 5.128 5.128 4.547 0.581 RESID 40 (D): CA 51.105 51.105 53.551 -2.446 RESID 40 (D): CB 41.077 41.077 42.794 -1.717 RESID 41 (R): N 123.259 123.259 121.296 1.963 RESID 41 (R): HA 4.548 4.548 4.286 0.262 RESID 41 (R): CA 52.623 52.623 54.633 -2.010 RESID 41 (R): CB 31.417 31.417 33.398 -1.981 RESID 42 (K): N 124.798 124.798 121.989 2.809 RESID 42 (K): HA 4.688 4.688 4.347 0.341 RESID 42 (K): CA 53.773 53.773 54.727 -0.954 RESID 42 (K): CB 31.787 31.787 35.266 -3.479 RESID 43 (R): N 124.461 124.461 123.284 1.177 RESID 43 (R): HA 4.649 4.649 4.592 0.057 RESID 43 (R): CA 52.179 52.179 54.962 -2.783 RESID 43 (R): CB 30.149 30.149 32.265 -2.116 RESID 44 (K): N 121.297 121.297 121.930 -0.633 RESID 44 (K): HA 4.023 4.023 4.088 -0.065 RESID 44 (K): CA 56.636 56.636 58.854 -2.218 RESID 44 (K): CB 30.112 30.112 32.422 -2.310 RESID 45 (D): N 115.145 115.145 114.086 1.059 RESID 45 (D): HA 4.750 4.750 4.887 -0.137 RESID 45 (D): CA 51.100 51.100 52.915 -1.815 RESID 45 (D): CB 38.693 38.693 40.818 -2.125 RESID 46 (E): N 118.274 118.274 117.183 1.091 RESID 46 (E): HA 4.467 4.467 4.546 -0.079 RESID 46 (E): CA 53.722 53.722 56.266 -2.544 RESID 46 (E): CB 30.070 30.070 32.971 -2.901 RESID 47 (A): N 127.506 127.506 121.179 6.327 RESID 47 (A): HA 4.694 4.694 4.612 0.082 RESID 47 (A): CA 48.108 48.108 50.987 -2.879 RESID 47 (A): CB 18.842 18.842 21.790 -2.948 RESID 48 (V): N 118.088 118.088 120.557 -2.469 RESID 48 (V): HA 5.345 5.345 4.923 0.422 RESID 48 (V): CA 57.625 57.625 60.558 -2.933 RESID 48 (V): CB 33.496 33.496 34.449 -0.953 RESID 49 (K): N 124.725 124.725 127.928 -3.203 RESID 49 (K): HA 5.357 5.357 4.652 0.705 RESID 49 (K): CA 52.039 52.039 54.697 -2.658 RESID 50 (Q): N 121.028 121.028 119.757 1.271 RESID 50 (Q): HA 4.986 4.986 4.735 0.251 RESID 50 (Q): CA 52.113 52.113 54.022 -1.909 RESID 50 (Q): CB 23.684 23.684 32.668 -8.984 RESID 51 (Y): N 124.549 124.549 115.690 8.859 RESID 51 (Y): HA 5.218 5.218 4.871 0.347 RESID 51 (Y): CA 54.550 54.550 57.190 -2.640 RESID 51 (Y): CB 40.280 40.280 42.445 -2.165 RESID 52 (H): N 121.301 121.301 122.277 -0.976 RESID 52 (H): HA 5.219 5.219 4.966 0.253 RESID 52 (H): CA 51.708 51.708 54.844 -3.136 RESID 52 (H): CB 28.907 28.907 31.067 -2.160 RESID 53 (L): N 127.743 127.743 125.884 1.859 RESID 53 (L): HA 5.208 5.208 4.470 0.738 RESID 53 (L): CA 50.887 50.887 53.945 -3.058 RESID 53 (L): CB 42.084 42.084 46.502 -4.418 RESID 54 (T): N 117.996 117.996 117.739 0.257 RESID 54 (T): HA 4.600 4.600 4.310 0.290 RESID 54 (T): CA 59.774 59.774 61.689 -1.915 RESID 54 (T): CB 67.153 67.153 68.647 -1.494 RESID 55 (L): N 129.329 129.329 126.273 3.056 RESID 55 (L): HA 5.074 5.074 4.964 0.110 RESID 55 (L): CA 50.769 50.769 53.814 -3.045 RESID 55 (L): CB 42.090 42.090 43.359 -1.269 RESID 56 (R): N 117.231 117.231 120.317 -3.086 RESID 56 (R): HA 5.357 5.357 4.987 0.370 RESID 56 (R): CA 51.875 51.875 54.526 -2.651 RESID 56 (R): CB 31.945 31.945 33.713 -1.768 RESID 57 (E): N 128.411 128.411 128.306 0.105 RESID 57 (E): HA 4.691 4.691 4.793 -0.102 RESID 57 (E): CA 52.864 52.864 55.083 -2.219 RESID 57 (E): CB 29.942 29.942 32.232 -2.290 RESID 58 (G): N 118.265 118.265 117.870 0.395 RESID 58 (G): CA 44.943 44.943 46.868 -1.925 RESID 59 (S): N 122.061 122.061 119.848 2.213 RESID 59 (S): HA 4.567 4.567 4.690 -0.123 RESID 59 (S): CA 55.730 55.730 58.011 -2.281 RESID 59 (S): CB 61.262 61.262 63.807 -2.545 RESID 60 (K): N 124.154 124.154 122.270 1.884 RESID 60 (K): HA 4.620 4.620 4.668 -0.048 RESID 60 (K): CA 53.444 53.444 55.909 -2.465 RESID 60 (K): CB 32.144 32.144 35.967 -3.823 RESID 61 (E): N 125.701 125.701 122.726 2.975 RESID 61 (E): HA 5.514 5.514 5.446 0.068 RESID 61 (E): CA 52.106 52.106 55.289 -3.183 RESID 61 (E): CB 29.540 29.540 32.514 -2.974 RESID 62 (F): N 121.360 121.360 118.436 2.924 RESID 62 (F): HA 5.046 5.046 4.954 0.092 RESID 62 (F): CA 53.363 53.363 55.889 -2.526 RESID 62 (F): CB 37.799 37.799 39.971 -2.172 RESID 63 (G): N 107.546 107.546 106.229 1.317 RESID 63 (G): CA 41.632 41.632 43.958 -2.326 RESID 64 (V): N 115.031 115.031 116.095 -1.064 RESID 64 (V): HA 5.020 5.020 4.857 0.163 RESID 64 (V): CA 57.030 57.030 59.187 -2.157 RESID 64 (V): CB 34.152 34.152 35.369 -1.217 RESID 65 (F): N 122.208 122.208 117.844 4.364 RESID 65 (F): HA 5.632 5.632 5.562 0.070 RESID 65 (F): CA 54.000 54.000 56.092 -2.092 RESID 65 (F): CB 39.295 39.295 43.950 -4.655 RESID 66 (V): N 123.832 123.832 121.343 2.489 RESID 66 (V): HA 5.157 5.157 4.562 0.595 RESID 66 (V): CA 58.634 58.634 61.654 -3.020 RESID 66 (V): CB 32.312 32.312 32.778 -0.466 RESID 67 (T): N 125.293 125.293 124.728 0.565 RESID 67 (T): CA 57.150 57.150 63.128 -5.978 RESID 67 (T): CB 67.050 67.050 67.222 -0.172 RESID 68 (I): N 128.624 128.624 128.585 0.039 RESID 68 (I): HA 4.863 4.863 4.358 0.505 RESID 68 (I): CA 58.233 58.233 61.021 -2.788 RESID 68 (I): CB 39.314 39.314 38.748 0.566 RESID 69 (S): N 122.023 122.023 122.721 -0.698 RESID 69 (S): HA 5.804 5.804 5.221 0.583 RESID 69 (S): CA 53.530 53.530 56.715 -3.185 RESID 69 (S): CB 61.921 61.921 64.370 -2.449 RESID 70 (F): N 123.800 123.800 123.791 0.009 RESID 70 (F): HA 5.377 5.377 5.305 0.072 RESID 70 (F): CA 53.143 53.143 54.815 -1.672 RESID 70 (F): CB 40.368 40.368 41.387 -1.019 RESID 71 (D): N 121.547 121.547 118.621 2.926 RESID 71 (D): HA 5.099 5.099 5.166 -0.067 RESID 71 (D): CA 48.222 48.222 50.606 -2.384 RESID 71 (D): CB 40.845 40.845 44.270 -3.425 RESID 72 (P): HA 4.365 4.365 4.439 -0.074 RESID 72 (P): CA 61.599 61.599 64.538 -2.939 RESID 72 (P): CB 29.666 29.666 31.938 -2.272 RESID 73 (Y): N 118.085 118.085 118.838 -0.753 RESID 73 (Y): HA 4.626 4.626 4.334 0.292 RESID 73 (Y): CA 57.330 57.330 60.447 -3.117 RESID 73 (Y): CB 35.580 35.580 38.299 -2.719 RESID 74 (S): N 113.942 113.942 111.213 2.729 RESID 74 (S): HA 4.506 4.506 4.644 -0.138 RESID 74 (S): CA 56.253 56.253 57.931 -1.678 RESID 74 (S): CB 62.670 62.670 64.022 -1.352 RESID 75 (Q): N 115.717 115.717 118.999 -3.282 RESID 75 (Q): HA 4.244 4.244 4.559 -0.315 RESID 75 (Q): CA 55.572 55.572 57.344 -1.772 RESID 75 (Q): CB 23.623 23.623 26.710 -3.087 RESID 76 (K): N 119.205 119.205 119.521 -0.316 RESID 76 (K): HA 4.444 4.444 4.542 -0.098 RESID 76 (K): CA 54.013 54.013 55.697 -1.684 RESID 76 (K): CB 31.375 31.375 34.290 -2.915 RESID 77 (V): N 125.587 125.587 122.657 2.930 RESID 77 (V): HA 4.004 4.004 4.202 -0.198 RESID 77 (V): CA 61.558 61.558 61.792 -0.234 RESID 77 (V): CB 30.401 30.401 33.609 -3.208 RESID 78 (N): N 126.604 126.604 128.002 -1.398 RESID 78 (N): HA 4.950 4.950 4.726 0.224 RESID 78 (N): CA 51.577 51.577 54.864 -3.287 RESID 78 (N): CB 37.361 37.361 39.546 -2.185 RESID 79 (K): N 118.463 118.463 117.721 0.742 RESID 79 (K): HA 4.618 4.618 4.703 -0.085 RESID 79 (K): CA 53.572 53.572 55.383 -1.810 RESID 79 (K): CB 33.529 33.529 36.953 -3.424 RESID 80 (I): N 123.294 123.294 120.101 3.193 RESID 80 (I): HA 5.071 5.071 5.075 -0.004 RESID 80 (I): CA 57.696 57.696 59.838 -2.142 RESID 80 (I): CB 38.260 38.260 40.035 -1.774 RESID 81 (A): N 130.466 130.466 129.710 0.756 RESID 81 (A): HA 5.036 5.036 4.832 0.204 RESID 81 (A): CA 48.222 48.222 50.443 -2.221 RESID 81 (A): CB 20.074 20.074 22.430 -2.356 RESID 82 (I): N 122.249 122.249 118.384 3.865 RESID 82 (I): HA 5.242 5.242 4.614 0.628 RESID 82 (I): CA 57.675 57.675 60.143 -2.468 RESID 82 (I): CB 37.792 37.792 41.478 -3.686 RESID 83 (L): N 129.605 129.605 126.453 3.152 RESID 83 (L): HA 4.954 4.954 4.924 0.030 RESID 83 (L): CA 51.332 51.332 54.609 -3.277 RESID 83 (L): CB 43.475 43.475 46.878 -3.403 RESID 84 (E): N 125.594 125.594 123.171 2.423 RESID 84 (E): HA 4.712 4.712 4.755 -0.043 RESID 84 (E): CA 54.390 54.390 55.666 -1.276 RESID 84 (E): CB 28.122 28.122 32.190 -4.068 RESID 85 (E): N 123.904 123.904 125.814 -1.910 RESID 85 (E): HA 4.429 4.429 4.375 0.054 RESID 85 (E): CA 53.896 53.896 56.446 -2.550 RESID 85 (E): CB 28.642 28.642 31.199 -2.557 RESID 86 (Y): N 123.323 123.323 121.285 2.038 RESID 86 (Y): HA 4.721 4.721 4.835 -0.114 RESID 86 (Y): CA 53.909 53.909 56.851 -2.942 RESID 86 (Y): CB 36.596 36.596 39.375 -2.779 N HA C CA CB H RESID 3 (E): 2.549 0.318 ----- 3.406 -0.524 ----- RESID 4 (T): 9.272 0.024 ----- -1.220 -3.089 ----- RESID 5 (P): ----- ----- ----- -3.200 -2.148 ----- RESID 6 (L): 4.357 -0.239 ----- -1.174 0.099 ----- RESID 8 (T): -0.086 0.063 ----- -2.373 -3.038 ----- RESID 9 (A): -1.064 0.179 ----- -2.767 -2.028 ----- RESID 10 (R): -2.811 -0.341 ----- -1.223 -3.168 ----- RESID 11 (H): 0.472 -0.150 ----- -2.708 -4.951 ----- RESID 12 (M): 0.945 -0.000 ----- -2.033 -4.340 ----- RESID 13 (S): 2.268 0.096 ----- -3.634 -2.201 ----- RESID 14 (K): -0.034 0.120 ----- -2.678 -2.286 ----- RESID 15 (W): 2.573 -0.518 ----- -1.319 -2.736 ----- RESID 16 (E): -2.604 0.098 ----- -3.931 -1.479 ----- RESID 17 (E): -0.584 -0.125 ----- -2.377 -2.742 ----- RESID 18 (I): -0.627 -0.034 ----- -2.591 -2.170 ----- RESID 19 (A): -1.121 -0.098 ----- -1.988 -3.182 ----- RESID 20 (V): -2.413 -0.151 ----- -2.175 -1.342 ----- RESID 21 (K): -0.758 0.018 ----- -2.752 1.232 ----- RESID 22 (E): 0.765 -0.055 ----- -2.808 -3.122 ----- RESID 23 (A): 0.955 -0.154 ----- -1.646 -3.169 ----- RESID 24 (K): 1.754 -0.336 ----- -1.972 -3.646 ----- RESID 25 (K): -2.234 -0.292 ----- -2.159 -2.591 ----- RESID 26 (R): -2.078 -0.135 ----- -3.674 -2.710 ----- RESID 27 (Y): 0.337 0.209 ----- -2.891 -2.309 ----- RESID 28 (P): ----- 0.446 ----- -2.470 -2.072 ----- RESID 29 (L): 0.427 0.058 ----- -3.188 -2.781 ----- RESID 30 (A): 2.612 -0.011 ----- -2.137 -2.476 ----- RESID 31 (Q): 1.818 -0.158 ----- -2.911 -3.572 ----- RESID 32 (V): 2.850 0.538 ----- -1.726 -3.559 ----- RESID 33 (L): 6.901 -0.570 ----- -1.445 -1.620 ----- RESID 34 (F): -4.446 -0.678 ----- -3.422 -2.301 ----- RESID 35 (K): -2.360 0.657 ----- -4.152 -0.675 ----- RESID 36 (Q): -2.873 0.501 ----- -2.646 -1.008 ----- RESID 37 (K): 8.577 0.200 ----- -1.721 -2.387 ----- RESID 38 (V): 7.735 0.031 ----- -0.974 -4.803 ----- RESID 39 (W): -1.944 0.210 ----- -2.760 1.298 ----- RESID 40 (D): -3.003 0.581 ----- -2.446 -1.717 ----- RESID 41 (R): 1.963 0.262 ----- -2.010 -1.981 ----- RESID 42 (K): 2.809 0.341 ----- -0.954 -3.479 ----- RESID 43 (R): 1.177 0.057 ----- -2.783 -2.116 ----- RESID 44 (K): -0.633 -0.065 ----- -2.218 -2.310 ----- RESID 45 (D): 1.059 -0.137 ----- -1.815 -2.125 ----- RESID 46 (E): 1.091 -0.079 ----- -2.544 -2.901 ----- RESID 47 (A): 6.327 0.082 ----- -2.879 -2.948 ----- RESID 48 (V): -2.469 0.422 ----- -2.933 -0.953 ----- RESID 49 (K): -3.203 0.705 ----- -2.658 ----- ----- RESID 50 (Q): 1.271 0.251 ----- -1.909 -8.984 ----- RESID 51 (Y): 8.859 0.347 ----- -2.640 -2.165 ----- RESID 52 (H): -0.976 0.253 ----- -3.136 -2.160 ----- RESID 53 (L): 1.859 0.738 ----- -3.058 -4.418 ----- RESID 54 (T): 0.257 0.290 ----- -1.915 -1.494 ----- RESID 55 (L): 3.056 0.110 ----- -3.045 -1.269 ----- RESID 56 (R): -3.086 0.370 ----- -2.651 -1.768 ----- RESID 57 (E): 0.105 -0.102 ----- -2.219 -2.290 ----- RESID 58 (G): 0.395 ----- ----- -1.925 ----- ----- RESID 59 (S): 2.213 -0.123 ----- -2.281 -2.545 ----- RESID 60 (K): 1.884 -0.048 ----- -2.465 -3.823 ----- RESID 61 (E): 2.975 0.068 ----- -3.183 -2.974 ----- RESID 62 (F): 2.924 0.092 ----- -2.526 -2.172 ----- RESID 63 (G): 1.317 ----- ----- -2.326 ----- ----- RESID 64 (V): -1.064 0.163 ----- -2.157 -1.217 ----- RESID 65 (F): 4.364 0.070 ----- -2.092 -4.655 ----- RESID 66 (V): 2.489 0.595 ----- -3.020 -0.466 ----- RESID 67 (T): 0.565 ----- ----- -5.978 -0.172 ----- RESID 68 (I): 0.039 0.505 ----- -2.788 0.566 ----- RESID 69 (S): -0.698 0.583 ----- -3.185 -2.449 ----- RESID 70 (F): 0.009 0.072 ----- -1.672 -1.019 ----- RESID 71 (D): 2.926 -0.067 ----- -2.384 -3.425 ----- RESID 72 (P): ----- -0.074 ----- -2.939 -2.272 ----- RESID 73 (Y): -0.753 0.292 ----- -3.117 -2.719 ----- RESID 74 (S): 2.729 -0.138 ----- -1.678 -1.352 ----- RESID 75 (Q): -3.282 -0.315 ----- -1.772 -3.087 ----- RESID 76 (K): -0.316 -0.098 ----- -1.684 -2.915 ----- RESID 77 (V): 2.930 -0.198 ----- -0.234 -3.208 ----- RESID 78 (N): -1.398 0.224 ----- -3.287 -2.185 ----- RESID 79 (K): 0.742 -0.085 ----- -1.810 -3.424 ----- RESID 80 (I): 3.193 -0.004 ----- -2.142 -1.774 ----- RESID 81 (A): 0.756 0.204 ----- -2.221 -2.356 ----- RESID 82 (I): 3.865 0.628 ----- -2.468 -3.686 ----- RESID 83 (L): 3.152 0.030 ----- -3.277 -3.403 ----- RESID 84 (E): 2.423 -0.043 ----- -1.276 -4.068 ----- RESID 85 (E): -1.910 0.054 ----- -2.550 -2.557 ----- RESID 86 (Y): 2.038 -0.114 ----- -2.942 -2.779 ----- DATA CS_STAT_INFO N RMS: 2.996 ppm Count: 81 Average Difference: -0.992 +/- 2.844 ppm DATA CS_STAT_INFO HA RMS: 0.300 ppm Count: 79 Average Difference: -0.081 +/- 0.291 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.574 ppm Count: 84 Average Difference: 2.361 +/- 1.031 ppm DATA CS_STAT_INFO CB RMS: 2.824 ppm Count: 81 Average Difference: 2.443 +/- 1.426 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.598 120.598 121.079 -0.481 RESID 2 (E): CA 53.965 53.965 55.781 -1.816 RESID 2 (E): CB 27.978 27.978 30.481 -2.503 RESID 3 (E): N 120.984 120.984 119.947 1.037 RESID 3 (E): HA 4.198 4.198 4.154 0.044 RESID 3 (E): CA 60.035 60.035 57.876 2.159 RESID 3 (E): CB 30.268 30.268 29.695 0.573 RESID 4 (T): N 117.936 117.936 108.864 9.072 RESID 4 (T): HA 4.665 4.665 4.513 0.152 RESID 4 (T): CA 57.307 57.307 58.732 -1.425 RESID 4 (T): CB 67.215 67.215 69.867 -2.652 RESID 5 (P): CA 60.740 60.740 62.975 -2.235 RESID 5 (P): CB 29.700 29.700 29.726 -0.026 RESID 6 (L): N 122.097 122.097 124.046 -1.949 RESID 6 (L): HA 4.381 4.381 4.538 -0.157 RESID 6 (L): CA 53.015 53.015 53.874 -0.859 RESID 6 (L): CB 40.054 40.054 42.714 -2.660 RESID 8 (T): N 116.987 116.987 116.195 0.792 RESID 8 (T): HA 4.348 4.348 4.258 0.090 RESID 8 (T): CA 59.340 59.340 62.725 -3.385 RESID 8 (T): CB 67.234 67.234 69.321 -2.087 RESID 9 (A): N 125.944 125.944 123.209 2.735 RESID 9 (A): HA 4.374 4.374 4.168 0.206 RESID 9 (A): CA 50.009 50.009 52.441 -2.432 RESID 9 (A): CB 16.807 16.807 19.287 -2.480 RESID 10 (R): N 119.637 119.637 120.467 -0.830 RESID 10 (R): HA 4.323 4.323 4.525 -0.202 RESID 10 (R): CA 53.532 53.532 55.886 -2.354 RESID 10 (R): CB 28.492 28.492 29.893 -1.401 RESID 11 (H): N 119.667 119.667 125.829 -6.162 RESID 11 (H): HA 4.717 4.717 4.784 -0.067 RESID 11 (H): CA 52.790 52.790 55.767 -2.977 RESID 11 (H): CB 27.033 27.033 31.619 -4.586 RESID 12 (M): N 122.280 122.280 123.052 -0.772 RESID 12 (M): HA 4.543 4.543 4.921 -0.378 RESID 12 (M): CA 53.058 53.058 54.317 -1.259 RESID 12 (M): CB 29.647 29.647 34.715 -5.068 RESID 13 (S): N 118.363 118.363 113.653 4.710 RESID 13 (S): HA 4.515 4.515 4.597 -0.082 RESID 13 (S): CA 55.083 55.083 57.757 -2.674 RESID 13 (S): CB 62.243 62.243 64.323 -2.080 RESID 14 (K): N 123.039 123.039 123.019 0.020 RESID 14 (K): HA 3.926 3.926 4.030 -0.104 RESID 14 (K): CA 55.880 55.880 58.000 -2.120 RESID 14 (K): CB 29.495 29.495 32.008 -2.514 RESID 15 (W): N 118.585 118.585 118.318 0.267 RESID 15 (W): HA 4.379 4.379 4.835 -0.456 RESID 15 (W): CA 55.569 55.569 56.984 -1.415 RESID 15 (W): CB 27.426 27.426 29.882 -2.456 RESID 16 (E): N 119.418 119.418 120.693 -1.275 RESID 16 (E): HA 2.976 2.976 3.071 -0.095 RESID 16 (E): CA 56.540 56.540 60.438 -3.898 RESID 16 (E): CB 27.787 27.787 29.077 -1.290 RESID 17 (E): N 117.377 117.377 117.834 -0.457 RESID 17 (E): HA 3.910 3.910 3.979 -0.069 RESID 17 (E): CA 56.898 56.898 59.526 -2.628 RESID 17 (E): CB 26.853 26.853 29.298 -2.445 RESID 18 (I): N 119.807 119.807 119.897 -0.090 RESID 18 (I): HA 3.668 3.668 3.728 -0.060 RESID 18 (I): CA 62.745 62.745 65.262 -2.517 RESID 18 (I): CB 35.663 35.663 37.681 -2.018 RESID 19 (A): N 121.744 121.744 122.992 -1.248 RESID 19 (A): HA 3.955 3.955 3.964 -0.009 RESID 19 (A): CA 53.443 53.443 55.252 -1.809 RESID 19 (A): CB 15.274 15.274 18.093 -2.820 RESID 20 (V): N 115.918 115.918 118.821 -2.903 RESID 20 (V): HA 3.399 3.399 3.455 -0.056 RESID 20 (V): CA 64.329 64.329 67.309 -2.980 RESID 20 (V): CB 29.404 29.404 31.254 -1.850 RESID 21 (K): N 119.785 119.785 119.767 0.018 RESID 21 (K): HA 3.921 3.921 3.857 0.064 RESID 21 (K): CA 57.442 57.442 60.624 -3.182 RESID 21 (K): CB 33.512 33.512 32.119 1.393 RESID 22 (E): N 118.955 118.955 119.308 -0.353 RESID 22 (E): HA 4.069 4.069 4.022 0.047 RESID 22 (E): CA 56.261 56.261 59.649 -3.388 RESID 22 (E): CB 26.096 26.096 29.641 -3.545 RESID 23 (A): N 122.253 122.253 121.117 1.136 RESID 23 (A): HA 4.101 4.101 4.250 -0.149 RESID 23 (A): CA 53.226 53.226 55.073 -1.847 RESID 23 (A): CB 15.509 15.509 18.516 -3.007 RESID 24 (K): N 116.889 116.889 117.992 -1.103 RESID 24 (K): HA 4.019 4.019 4.106 -0.087 RESID 24 (K): CA 55.745 55.745 58.573 -2.828 RESID 24 (K): CB 29.185 29.185 32.744 -3.559 RESID 25 (K): N 117.772 117.772 120.389 -2.617 RESID 25 (K): HA 4.023 4.023 4.257 -0.234 RESID 25 (K): CA 56.340 56.340 58.484 -2.144 RESID 25 (K): CB 30.202 30.202 31.997 -1.795 RESID 26 (R): N 117.176 117.176 119.346 -2.170 RESID 26 (R): HA 4.057 4.057 4.133 -0.076 RESID 26 (R): CA 53.991 53.991 57.619 -3.628 RESID 26 (R): CB 28.034 28.034 30.724 -2.690 RESID 27 (Y): N 117.344 117.344 118.133 -0.789 RESID 27 (Y): HA 5.082 5.082 4.896 0.186 RESID 27 (Y): CA 52.558 52.558 55.470 -2.912 RESID 27 (Y): CB 35.987 35.987 39.521 -3.534 RESID 28 (P): HA 4.749 4.749 4.482 0.267 RESID 28 (P): CA 62.393 62.393 63.943 -1.550 RESID 28 (P): CB 29.855 29.855 32.425 -2.570 RESID 29 (L): N 117.758 117.758 120.220 -2.462 RESID 29 (L): HA 4.589 4.589 4.727 -0.138 RESID 29 (L): CA 51.574 51.574 54.518 -2.944 RESID 29 (L): CB 38.890 38.890 40.468 -1.577 RESID 30 (A): N 122.493 122.493 120.400 2.093 RESID 30 (A): HA 4.851 4.851 4.588 0.263 RESID 30 (A): CA 48.855 48.855 51.643 -2.788 RESID 30 (A): CB 19.668 19.668 21.335 -1.667 RESID 31 (Q): N 118.936 118.936 117.879 1.057 RESID 31 (Q): HA 4.639 4.639 4.814 -0.175 RESID 31 (Q): CA 51.271 51.271 53.223 -1.952 RESID 31 (Q): CB 28.843 28.843 31.461 -2.618 RESID 32 (V): N 123.815 123.815 121.841 1.974 RESID 32 (V): HA 4.665 4.665 4.164 0.501 RESID 32 (V): CA 60.265 60.265 62.428 -2.163 RESID 32 (V): CB 28.878 28.878 32.358 -3.480 RESID 33 (L): N 128.709 128.709 127.157 1.552 RESID 33 (L): HA 4.242 4.242 4.559 -0.317 RESID 33 (L): CA 53.383 53.383 54.585 -1.202 RESID 33 (L): CB 41.123 41.123 42.629 -1.506 RESID 34 (F): N 114.779 114.779 118.106 -3.327 RESID 34 (F): HA 3.906 3.906 4.516 -0.610 RESID 34 (F): CA 53.915 53.915 56.421 -2.506 RESID 34 (F): CB 40.653 40.653 43.344 -2.691 RESID 35 (K): N 120.077 120.077 119.084 0.993 RESID 35 (K): HA 5.238 5.238 4.485 0.753 RESID 35 (K): CA 52.297 52.297 56.335 -4.038 RESID 35 (K): CB 32.998 32.998 32.824 0.174 RESID 36 (Q): N 119.491 119.491 123.464 -3.973 RESID 36 (Q): HA 5.236 5.236 4.732 0.504 RESID 36 (Q): CA 52.197 52.197 55.907 -3.710 RESID 36 (Q): CB 30.609 30.609 33.480 -2.872 RESID 37 (K): N 128.471 128.471 125.254 3.217 RESID 37 (K): HA 4.795 4.795 4.391 0.404 RESID 37 (K): CA 54.661 54.661 56.882 -2.221 RESID 37 (K): CB 31.273 31.273 33.161 -1.888 RESID 38 (V): N 125.112 125.112 119.594 5.518 RESID 38 (V): HA 4.337 4.337 4.333 0.004 RESID 38 (V): CA 60.252 60.252 62.747 -2.495 RESID 38 (V): CB 30.720 30.720 33.412 -2.692 RESID 39 (W): N 123.085 123.085 121.902 1.183 RESID 39 (W): HA 4.849 4.849 4.844 0.005 RESID 39 (W): CA 54.206 54.206 57.661 -3.455 RESID 39 (W): CB 30.461 30.461 31.923 -1.462 RESID 40 (D): N 123.000 123.000 124.647 -1.647 RESID 40 (D): HA 5.128 5.128 4.613 0.515 RESID 40 (D): CA 51.105 51.105 54.148 -3.043 RESID 40 (D): CB 41.077 41.077 41.992 -0.915 RESID 41 (R): N 123.259 123.259 124.359 -1.100 RESID 41 (R): HA 4.548 4.548 4.401 0.147 RESID 41 (R): CA 52.623 52.623 54.343 -1.720 RESID 41 (R): CB 31.417 31.417 32.877 -1.460 RESID 42 (K): N 124.798 124.798 121.200 3.598 RESID 42 (K): HA 4.688 4.688 4.319 0.369 RESID 42 (K): CA 53.773 53.773 55.192 -1.419 RESID 42 (K): CB 31.787 31.787 35.189 -3.402 RESID 43 (R): N 124.461 124.461 121.274 3.187 RESID 43 (R): HA 4.649 4.649 4.649 0.000 RESID 43 (R): CA 52.179 52.179 54.560 -2.381 RESID 43 (R): CB 30.149 30.149 31.889 -1.740 RESID 44 (K): N 121.297 121.297 119.363 1.934 RESID 44 (K): HA 4.023 4.023 4.081 -0.058 RESID 44 (K): CA 56.636 56.636 58.361 -1.725 RESID 44 (K): CB 30.112 30.112 32.611 -2.499 RESID 45 (D): N 115.145 115.145 112.958 2.187 RESID 45 (D): HA 4.750 4.750 4.709 0.041 RESID 45 (D): CA 51.100 51.100 53.607 -2.507 RESID 45 (D): CB 38.693 38.693 41.050 -2.357 RESID 46 (E): N 118.274 118.274 118.116 0.158 RESID 46 (E): HA 4.467 4.467 4.460 0.007 RESID 46 (E): CA 53.722 53.722 55.110 -1.388 RESID 46 (E): CB 30.070 30.070 33.557 -3.487 RESID 47 (A): N 127.506 127.506 121.453 6.053 RESID 47 (A): HA 4.694 4.694 4.480 0.214 RESID 47 (A): CA 48.108 48.108 50.198 -2.090 RESID 47 (A): CB 18.842 18.842 21.885 -3.043 RESID 48 (V): N 118.088 118.088 114.828 3.260 RESID 48 (V): HA 5.345 5.345 5.092 0.253 RESID 48 (V): CA 57.625 57.625 60.068 -2.442 RESID 48 (V): CB 33.496 33.496 34.732 -1.236 RESID 49 (K): N 124.725 124.725 124.842 -0.117 RESID 49 (K): HA 5.357 5.357 4.656 0.701 RESID 49 (K): CA 52.039 52.039 55.698 -3.659 RESID 50 (Q): N 121.028 121.028 118.071 2.957 RESID 50 (Q): HA 4.986 4.986 4.518 0.468 RESID 50 (Q): CA 52.113 52.113 56.968 -4.855 RESID 50 (Q): CB 23.684 23.684 29.895 -6.211 RESID 51 (Y): N 124.549 124.549 116.344 8.205 RESID 51 (Y): HA 5.218 5.218 4.770 0.448 RESID 51 (Y): CA 54.550 54.550 56.953 -2.403 RESID 51 (Y): CB 40.280 40.280 41.315 -1.035 RESID 52 (H): N 121.301 121.301 121.834 -0.533 RESID 52 (H): HA 5.219 5.219 4.693 0.526 RESID 52 (H): CA 51.708 51.708 54.832 -3.124 RESID 52 (H): CB 28.907 28.907 31.093 -2.186 RESID 53 (L): N 127.743 127.743 124.840 2.903 RESID 53 (L): HA 5.208 5.208 4.168 1.040 RESID 53 (L): CA 50.887 50.887 53.907 -3.020 RESID 53 (L): CB 42.084 42.084 46.663 -4.579 RESID 54 (T): N 117.996 117.996 117.130 0.866 RESID 54 (T): HA 4.600 4.600 4.373 0.227 RESID 54 (T): CA 59.774 59.774 61.867 -2.094 RESID 54 (T): CB 67.153 67.153 69.217 -2.064 RESID 55 (L): N 129.329 129.329 126.000 3.329 RESID 55 (L): HA 5.074 5.074 5.114 -0.040 RESID 55 (L): CA 50.769 50.769 52.918 -2.149 RESID 55 (L): CB 42.090 42.090 43.077 -0.987 RESID 56 (R): N 117.231 117.231 119.901 -2.670 RESID 56 (R): HA 5.357 5.357 4.952 0.405 RESID 56 (R): CA 51.875 51.875 55.059 -3.184 RESID 56 (R): CB 31.945 31.945 34.183 -2.238 RESID 57 (E): N 128.411 128.411 127.151 1.260 RESID 57 (E): HA 4.691 4.691 4.687 0.004 RESID 57 (E): CA 52.864 52.864 54.483 -1.619 RESID 57 (E): CB 29.942 29.942 30.658 -0.716 RESID 58 (G): N 118.265 118.265 116.922 1.343 RESID 58 (G): CA 44.943 44.943 47.078 -2.135 RESID 59 (S): N 122.061 122.061 117.621 4.440 RESID 59 (S): HA 4.567 4.567 4.652 -0.085 RESID 59 (S): CA 55.730 55.730 58.244 -2.514 RESID 59 (S): CB 61.262 61.262 65.314 -4.052 RESID 60 (K): N 124.154 124.154 122.936 1.218 RESID 60 (K): HA 4.620 4.620 4.661 -0.041 RESID 60 (K): CA 53.444 53.444 55.364 -1.920 RESID 60 (K): CB 32.144 32.144 35.178 -3.034 RESID 61 (E): N 125.701 125.701 123.107 2.594 RESID 61 (E): HA 5.514 5.514 5.376 0.138 RESID 61 (E): CA 52.106 52.106 55.024 -2.918 RESID 61 (E): CB 29.540 29.540 32.781 -3.241 RESID 62 (F): N 121.360 121.360 117.845 3.515 RESID 62 (F): HA 5.046 5.046 5.006 0.040 RESID 62 (F): CA 53.363 53.363 55.872 -2.509 RESID 62 (F): CB 37.799 37.799 41.037 -3.238 RESID 63 (G): N 107.546 107.546 109.622 -2.076 RESID 63 (G): CA 41.632 41.632 44.108 -2.476 RESID 64 (V): N 115.031 115.031 115.865 -0.834 RESID 64 (V): HA 5.020 5.020 5.086 -0.066 RESID 64 (V): CA 57.030 57.030 58.950 -1.920 RESID 64 (V): CB 34.152 34.152 35.701 -1.549 RESID 65 (F): N 122.208 122.208 120.059 2.149 RESID 65 (F): HA 5.632 5.632 5.338 0.294 RESID 65 (F): CA 54.000 54.000 55.982 -1.982 RESID 65 (F): CB 39.295 39.295 40.759 -1.464 RESID 66 (V): N 123.832 123.832 125.949 -2.117 RESID 66 (V): HA 5.157 5.157 4.117 1.040 RESID 66 (V): CA 58.634 58.634 63.263 -4.629 RESID 66 (V): CB 32.312 32.312 31.648 0.664 RESID 67 (T): N 125.293 125.293 124.846 0.447 RESID 67 (T): CA 57.150 57.150 62.366 -5.216 RESID 67 (T): CB 67.050 67.050 69.571 -2.521 RESID 68 (I): N 128.624 128.624 128.589 0.035 RESID 68 (I): HA 4.863 4.863 4.554 0.309 RESID 68 (I): CA 58.233 58.233 60.460 -2.227 RESID 68 (I): CB 39.314 39.314 41.365 -2.051 RESID 69 (S): N 122.023 122.023 122.146 -0.123 RESID 69 (S): HA 5.804 5.804 5.387 0.417 RESID 69 (S): CA 53.530 53.530 57.155 -3.625 RESID 69 (S): CB 61.921 61.921 64.883 -2.962 RESID 70 (F): N 123.800 123.800 121.416 2.384 RESID 70 (F): HA 5.377 5.377 5.215 0.162 RESID 70 (F): CA 53.143 53.143 55.484 -2.341 RESID 70 (F): CB 40.368 40.368 41.609 -1.241 RESID 71 (D): N 121.547 121.547 121.625 -0.078 RESID 71 (D): HA 5.099 5.099 5.030 0.069 RESID 71 (D): CA 48.222 48.222 52.711 -4.489 RESID 71 (D): CB 40.845 40.845 43.009 -2.164 RESID 72 (P): HA 4.365 4.365 4.443 -0.078 RESID 72 (P): CA 61.599 61.599 64.426 -2.827 RESID 72 (P): CB 29.666 29.666 31.977 -2.311 RESID 73 (Y): N 118.085 118.085 119.113 -1.028 RESID 73 (Y): HA 4.626 4.626 4.292 0.334 RESID 73 (Y): CA 57.330 57.330 60.366 -3.036 RESID 73 (Y): CB 35.580 35.580 38.343 -2.764 RESID 74 (S): N 113.942 113.942 112.094 1.848 RESID 74 (S): HA 4.506 4.506 4.605 -0.099 RESID 74 (S): CA 56.253 56.253 58.323 -2.070 RESID 74 (S): CB 62.670 62.670 63.678 -1.008 RESID 75 (Q): N 115.717 115.717 118.591 -2.874 RESID 75 (Q): HA 4.244 4.244 4.492 -0.248 RESID 75 (Q): CA 55.572 55.572 57.667 -2.095 RESID 75 (Q): CB 23.623 23.623 26.605 -2.982 RESID 76 (K): N 119.205 119.205 121.066 -1.861 RESID 76 (K): HA 4.444 4.444 4.582 -0.138 RESID 76 (K): CA 54.013 54.013 55.580 -1.567 RESID 76 (K): CB 31.375 31.375 34.363 -2.988 RESID 77 (V): N 125.587 125.587 124.473 1.114 RESID 77 (V): HA 4.004 4.004 4.074 -0.070 RESID 77 (V): CA 61.558 61.558 63.038 -1.480 RESID 77 (V): CB 30.401 30.401 33.033 -2.632 RESID 78 (N): N 126.604 126.604 127.546 -0.942 RESID 78 (N): HA 4.950 4.950 4.860 0.090 RESID 78 (N): CA 51.577 51.577 54.670 -3.093 RESID 78 (N): CB 37.361 37.361 39.642 -2.281 RESID 79 (K): N 118.463 118.463 118.775 -0.312 RESID 79 (K): HA 4.618 4.618 4.762 -0.144 RESID 79 (K): CA 53.572 53.572 55.480 -1.908 RESID 79 (K): CB 33.529 33.529 36.906 -3.377 RESID 80 (I): N 123.294 123.294 118.712 4.582 RESID 80 (I): HA 5.071 5.071 5.089 -0.018 RESID 80 (I): CA 57.696 57.696 59.885 -2.189 RESID 80 (I): CB 38.260 38.260 41.058 -2.798 RESID 81 (A): N 130.466 130.466 127.153 3.313 RESID 81 (A): HA 5.036 5.036 4.778 0.258 RESID 81 (A): CA 48.222 48.222 51.006 -2.784 RESID 81 (A): CB 20.074 20.074 22.343 -2.269 RESID 82 (I): N 122.249 122.249 118.554 3.695 RESID 82 (I): HA 5.242 5.242 4.641 0.601 RESID 82 (I): CA 57.675 57.675 59.728 -2.053 RESID 82 (I): CB 37.792 37.792 41.969 -4.177 RESID 83 (L): N 129.605 129.605 125.746 3.859 RESID 83 (L): HA 4.954 4.954 4.893 0.061 RESID 83 (L): CA 51.332 51.332 53.908 -2.576 RESID 83 (L): CB 43.475 43.475 45.428 -1.953 RESID 84 (E): N 125.594 125.594 125.589 0.005 RESID 84 (E): HA 4.712 4.712 4.668 0.044 RESID 84 (E): CA 54.390 54.390 56.768 -2.378 RESID 84 (E): CB 28.122 28.122 31.022 -2.900 RESID 85 (E): N 123.904 123.904 127.670 -3.766 RESID 85 (E): HA 4.429 4.429 4.304 0.125 RESID 85 (E): CA 53.896 53.896 56.208 -2.312 RESID 85 (E): CB 28.642 28.642 31.114 -2.472 RESID 86 (Y): N 123.323 123.323 121.383 1.940 RESID 86 (Y): HA 4.721 4.721 4.926 -0.205 RESID 86 (Y): CA 53.909 53.909 57.005 -3.095 RESID 86 (Y): CB 36.596 36.596 39.523 -2.927 N HA C CA CB H RESID 3 (E): 1.037 0.044 ----- 2.159 0.573 ----- RESID 4 (T): 9.072 0.152 ----- -1.425 -2.652 ----- RESID 5 (P): ----- ----- ----- -2.235 -0.026 ----- RESID 6 (L): -1.949 -0.157 ----- -0.859 -2.660 ----- RESID 8 (T): 0.792 0.090 ----- -3.385 -2.087 ----- RESID 9 (A): 2.735 0.206 ----- -2.432 -2.480 ----- RESID 10 (R): -0.830 -0.202 ----- -2.354 -1.401 ----- RESID 11 (H): -6.162 -0.067 ----- -2.977 -4.586 ----- RESID 12 (M): -0.772 -0.378 ----- -1.259 -5.068 ----- RESID 13 (S): 4.710 -0.082 ----- -2.674 -2.080 ----- RESID 14 (K): 0.020 -0.104 ----- -2.120 -2.514 ----- RESID 15 (W): 0.267 -0.456 ----- -1.415 -2.456 ----- RESID 16 (E): -1.275 -0.095 ----- -3.898 -1.290 ----- RESID 17 (E): -0.457 -0.069 ----- -2.628 -2.445 ----- RESID 18 (I): -0.090 -0.060 ----- -2.517 -2.018 ----- RESID 19 (A): -1.248 -0.009 ----- -1.809 -2.820 ----- RESID 20 (V): -2.903 -0.056 ----- -2.980 -1.850 ----- RESID 21 (K): 0.018 0.064 ----- -3.182 1.393 ----- RESID 22 (E): -0.353 0.047 ----- -3.388 -3.545 ----- RESID 23 (A): 1.136 -0.149 ----- -1.847 -3.007 ----- RESID 24 (K): -1.103 -0.087 ----- -2.828 -3.559 ----- RESID 25 (K): -2.617 -0.234 ----- -2.144 -1.795 ----- RESID 26 (R): -2.170 -0.076 ----- -3.628 -2.690 ----- RESID 27 (Y): -0.789 0.186 ----- -2.912 -3.534 ----- RESID 28 (P): ----- 0.267 ----- -1.550 -2.570 ----- RESID 29 (L): -2.462 -0.138 ----- -2.944 -1.577 ----- RESID 30 (A): 2.093 0.263 ----- -2.788 -1.667 ----- RESID 31 (Q): 1.057 -0.175 ----- -1.952 -2.618 ----- RESID 32 (V): 1.974 0.501 ----- -2.163 -3.480 ----- RESID 33 (L): 1.552 -0.317 ----- -1.202 -1.506 ----- RESID 34 (F): -3.327 -0.610 ----- -2.506 -2.691 ----- RESID 35 (K): 0.993 0.753 ----- -4.038 0.174 ----- RESID 36 (Q): -3.973 0.504 ----- -3.710 -2.872 ----- RESID 37 (K): 3.217 0.404 ----- -2.221 -1.888 ----- RESID 38 (V): 5.518 0.004 ----- -2.495 -2.692 ----- RESID 39 (W): 1.183 0.005 ----- -3.455 -1.462 ----- RESID 40 (D): -1.647 0.515 ----- -3.043 -0.915 ----- RESID 41 (R): -1.100 0.147 ----- -1.720 -1.460 ----- RESID 42 (K): 3.598 0.369 ----- -1.419 -3.402 ----- RESID 43 (R): 3.187 0.000 ----- -2.381 -1.740 ----- RESID 44 (K): 1.934 -0.058 ----- -1.725 -2.499 ----- RESID 45 (D): 2.187 0.041 ----- -2.507 -2.357 ----- RESID 46 (E): 0.158 0.007 ----- -1.388 -3.487 ----- RESID 47 (A): 6.053 0.214 ----- -2.090 -3.043 ----- RESID 48 (V): 3.260 0.253 ----- -2.442 -1.236 ----- RESID 49 (K): -0.117 0.701 ----- -3.659 ----- ----- RESID 50 (Q): 2.957 0.468 ----- -4.855 -6.211 ----- RESID 51 (Y): 8.205 0.448 ----- -2.403 -1.035 ----- RESID 52 (H): -0.533 0.526 ----- -3.124 -2.186 ----- RESID 53 (L): 2.903 1.040 ----- -3.020 -4.579 ----- RESID 54 (T): 0.866 0.227 ----- -2.094 -2.064 ----- RESID 55 (L): 3.329 -0.040 ----- -2.149 -0.987 ----- RESID 56 (R): -2.670 0.405 ----- -3.184 -2.238 ----- RESID 57 (E): 1.260 0.004 ----- -1.619 -0.716 ----- RESID 58 (G): 1.343 ----- ----- -2.135 ----- ----- RESID 59 (S): 4.440 -0.085 ----- -2.514 -4.052 ----- RESID 60 (K): 1.218 -0.041 ----- -1.920 -3.034 ----- RESID 61 (E): 2.594 0.138 ----- -2.918 -3.241 ----- RESID 62 (F): 3.515 0.040 ----- -2.509 -3.238 ----- RESID 63 (G): -2.076 ----- ----- -2.476 ----- ----- RESID 64 (V): -0.834 -0.066 ----- -1.920 -1.549 ----- RESID 65 (F): 2.149 0.294 ----- -1.982 -1.464 ----- RESID 66 (V): -2.117 1.040 ----- -4.629 0.664 ----- RESID 67 (T): 0.447 ----- ----- -5.216 -2.521 ----- RESID 68 (I): 0.035 0.309 ----- -2.227 -2.051 ----- RESID 69 (S): -0.123 0.417 ----- -3.625 -2.962 ----- RESID 70 (F): 2.384 0.162 ----- -2.341 -1.241 ----- RESID 71 (D): -0.078 0.069 ----- -4.489 -2.164 ----- RESID 72 (P): ----- -0.078 ----- -2.827 -2.311 ----- RESID 73 (Y): -1.028 0.334 ----- -3.036 -2.764 ----- RESID 74 (S): 1.848 -0.099 ----- -2.070 -1.008 ----- RESID 75 (Q): -2.874 -0.248 ----- -2.095 -2.982 ----- RESID 76 (K): -1.861 -0.138 ----- -1.567 -2.988 ----- RESID 77 (V): 1.114 -0.070 ----- -1.480 -2.632 ----- RESID 78 (N): -0.942 0.090 ----- -3.093 -2.281 ----- RESID 79 (K): -0.312 -0.144 ----- -1.908 -3.377 ----- RESID 80 (I): 4.582 -0.018 ----- -2.189 -2.798 ----- RESID 81 (A): 3.313 0.258 ----- -2.784 -2.269 ----- RESID 82 (I): 3.695 0.601 ----- -2.053 -4.177 ----- RESID 83 (L): 3.859 0.061 ----- -2.576 -1.953 ----- RESID 84 (E): 0.005 0.044 ----- -2.378 -2.900 ----- RESID 85 (E): -3.766 0.125 ----- -2.312 -2.472 ----- RESID 86 (Y): 1.940 -0.205 ----- -3.095 -2.927 ----- DATA CS_STAT_INFO N RMS: 2.764 ppm Count: 81 Average Difference: -0.750 +/- 2.677 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 79 Average Difference: -0.102 +/- 0.300 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.670 ppm Count: 84 Average Difference: 2.485 +/- 0.981 ppm DATA CS_STAT_INFO CB RMS: 2.626 ppm Count: 81 Average Difference: 2.331 +/- 1.218 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.598 120.598 122.157 -1.559 RESID 2 (E): CA 53.965 53.965 55.449 -1.484 RESID 2 (E): CB 27.978 27.978 31.639 -3.660 RESID 3 (E): N 120.984 120.984 122.060 -1.076 RESID 3 (E): HA 4.198 4.198 4.206 -0.008 RESID 3 (E): CA 60.035 60.035 57.477 2.558 RESID 3 (E): CB 30.268 30.268 30.157 0.111 RESID 4 (T): N 117.936 117.936 111.332 6.604 RESID 4 (T): HA 4.665 4.665 4.514 0.151 RESID 4 (T): CA 57.307 57.307 58.483 -1.176 RESID 4 (T): CB 67.215 67.215 69.025 -1.810 RESID 5 (P): CA 60.740 60.740 63.105 -2.365 RESID 5 (P): CB 29.700 29.700 30.501 -0.801 RESID 6 (L): N 122.097 122.097 121.653 0.444 RESID 6 (L): HA 4.381 4.381 4.921 -0.540 RESID 6 (L): CA 53.015 53.015 54.421 -1.406 RESID 6 (L): CB 40.054 40.054 42.498 -2.443 RESID 8 (T): N 116.987 116.987 116.252 0.735 RESID 8 (T): HA 4.348 4.348 4.310 0.038 RESID 8 (T): CA 59.340 59.340 62.189 -2.849 RESID 8 (T): CB 67.234 67.234 69.522 -2.288 RESID 9 (A): N 125.944 125.944 125.646 0.298 RESID 9 (A): HA 4.374 4.374 4.256 0.118 RESID 9 (A): CA 50.009 50.009 52.250 -2.241 RESID 9 (A): CB 16.807 16.807 19.316 -2.509 RESID 10 (R): N 119.637 119.637 119.023 0.614 RESID 10 (R): HA 4.323 4.323 4.362 -0.039 RESID 10 (R): CA 53.532 53.532 55.498 -1.966 RESID 10 (R): CB 28.492 28.492 30.548 -2.056 RESID 11 (H): N 119.667 119.667 118.095 1.572 RESID 11 (H): HA 4.717 4.717 4.310 0.407 RESID 11 (H): CA 52.790 52.790 56.167 -3.377 RESID 11 (H): CB 27.033 27.033 28.464 -1.431 RESID 12 (M): N 122.280 122.280 119.907 2.373 RESID 12 (M): HA 4.543 4.543 4.495 0.048 RESID 12 (M): CA 53.058 53.058 55.742 -2.684 RESID 12 (M): CB 29.647 29.647 33.245 -3.598 RESID 13 (S): N 118.363 118.363 115.192 3.171 RESID 13 (S): HA 4.515 4.515 4.387 0.128 RESID 13 (S): CA 55.083 55.083 59.009 -3.926 RESID 13 (S): CB 62.243 62.243 64.246 -2.003 RESID 14 (K): N 123.039 123.039 120.057 2.982 RESID 14 (K): HA 3.926 3.926 4.086 -0.160 RESID 14 (K): CA 55.880 55.880 57.474 -1.594 RESID 14 (K): CB 29.495 29.495 32.392 -2.897 RESID 15 (W): N 118.585 118.585 118.764 -0.179 RESID 15 (W): HA 4.379 4.379 4.853 -0.474 RESID 15 (W): CA 55.569 55.569 57.441 -1.872 RESID 15 (W): CB 27.426 27.426 30.652 -3.226 RESID 16 (E): N 119.418 119.418 121.224 -1.806 RESID 16 (E): HA 2.976 2.976 3.125 -0.149 RESID 16 (E): CA 56.540 56.540 58.504 -1.964 RESID 16 (E): CB 27.787 27.787 27.731 0.056 RESID 17 (E): N 117.377 117.377 118.974 -1.597 RESID 17 (E): HA 3.910 3.910 4.028 -0.118 RESID 17 (E): CA 56.898 56.898 59.422 -2.523 RESID 17 (E): CB 26.853 26.853 29.145 -2.292 RESID 18 (I): N 119.807 119.807 119.792 0.015 RESID 18 (I): HA 3.668 3.668 3.674 -0.006 RESID 18 (I): CA 62.745 62.745 65.484 -2.739 RESID 18 (I): CB 35.663 35.663 37.707 -2.044 RESID 19 (A): N 121.744 121.744 122.299 -0.555 RESID 19 (A): HA 3.955 3.955 3.972 -0.017 RESID 19 (A): CA 53.443 53.443 55.334 -1.891 RESID 19 (A): CB 15.274 15.274 18.131 -2.857 RESID 20 (V): N 115.918 115.918 118.122 -2.204 RESID 20 (V): HA 3.399 3.399 3.538 -0.139 RESID 20 (V): CA 64.329 64.329 66.491 -2.162 RESID 20 (V): CB 29.404 29.404 30.913 -1.509 RESID 21 (K): N 119.785 119.785 120.189 -0.404 RESID 21 (K): HA 3.921 3.921 3.910 0.011 RESID 21 (K): CA 57.442 57.442 60.271 -2.829 RESID 21 (K): CB 33.512 33.512 32.199 1.313 RESID 22 (E): N 118.955 118.955 118.879 0.076 RESID 22 (E): HA 4.069 4.069 4.100 -0.031 RESID 22 (E): CA 56.261 56.261 59.284 -3.023 RESID 22 (E): CB 26.096 26.096 29.418 -3.321 RESID 23 (A): N 122.253 122.253 119.910 2.343 RESID 23 (A): HA 4.101 4.101 4.276 -0.175 RESID 23 (A): CA 53.226 53.226 54.614 -1.388 RESID 23 (A): CB 15.509 15.509 18.659 -3.150 RESID 24 (K): N 116.889 116.889 116.031 0.858 RESID 24 (K): HA 4.019 4.019 4.273 -0.254 RESID 24 (K): CA 55.745 55.745 58.411 -2.666 RESID 24 (K): CB 29.185 29.185 32.949 -3.764 RESID 25 (K): N 117.772 117.772 119.945 -2.173 RESID 25 (K): HA 4.023 4.023 4.305 -0.282 RESID 25 (K): CA 56.340 56.340 58.323 -1.983 RESID 25 (K): CB 30.202 30.202 32.085 -1.883 RESID 26 (R): N 117.176 117.176 119.380 -2.204 RESID 26 (R): HA 4.057 4.057 4.110 -0.053 RESID 26 (R): CA 53.991 53.991 57.351 -3.360 RESID 26 (R): CB 28.034 28.034 30.786 -2.752 RESID 27 (Y): N 117.344 117.344 118.817 -1.473 RESID 27 (Y): HA 5.082 5.082 4.981 0.101 RESID 27 (Y): CA 52.558 52.558 54.815 -2.257 RESID 27 (Y): CB 35.987 35.987 38.606 -2.619 RESID 28 (P): HA 4.749 4.749 4.387 0.362 RESID 28 (P): CA 62.393 62.393 64.520 -2.127 RESID 28 (P): CB 29.855 29.855 32.417 -2.562 RESID 29 (L): N 117.758 117.758 118.586 -0.828 RESID 29 (L): HA 4.589 4.589 4.590 -0.001 RESID 29 (L): CA 51.574 51.574 54.487 -2.913 RESID 29 (L): CB 38.890 38.890 40.985 -2.095 RESID 30 (A): N 122.493 122.493 121.536 0.957 RESID 30 (A): HA 4.851 4.851 4.910 -0.059 RESID 30 (A): CA 48.855 48.855 51.746 -2.891 RESID 30 (A): CB 19.668 19.668 22.317 -2.649 RESID 31 (Q): N 118.936 118.936 119.654 -0.718 RESID 31 (Q): HA 4.639 4.639 4.729 -0.090 RESID 31 (Q): CA 51.271 51.271 53.570 -2.299 RESID 31 (Q): CB 28.843 28.843 30.475 -1.632 RESID 32 (V): N 123.815 123.815 122.697 1.118 RESID 32 (V): HA 4.665 4.665 4.221 0.444 RESID 32 (V): CA 60.265 60.265 63.012 -2.747 RESID 32 (V): CB 28.878 28.878 32.077 -3.199 RESID 33 (L): N 128.709 128.709 118.844 9.865 RESID 33 (L): HA 4.242 4.242 4.672 -0.430 RESID 33 (L): CA 53.383 53.383 54.521 -1.138 RESID 33 (L): CB 41.123 41.123 42.951 -1.828 RESID 34 (F): N 114.779 114.779 119.548 -4.769 RESID 34 (F): HA 3.906 3.906 4.788 -0.882 RESID 34 (F): CA 53.915 53.915 57.014 -3.099 RESID 34 (F): CB 40.653 40.653 43.733 -3.080 RESID 35 (K): N 120.077 120.077 122.143 -2.066 RESID 35 (K): HA 5.238 5.238 4.679 0.559 RESID 35 (K): CA 52.297 52.297 55.746 -3.449 RESID 35 (K): CB 32.998 32.998 33.877 -0.878 RESID 36 (Q): N 119.491 119.491 122.275 -2.784 RESID 36 (Q): HA 5.236 5.236 4.860 0.376 RESID 36 (Q): CA 52.197 52.197 54.408 -2.211 RESID 36 (Q): CB 30.609 30.609 32.760 -2.151 RESID 37 (K): N 128.471 128.471 122.457 6.014 RESID 37 (K): HA 4.795 4.795 4.339 0.456 RESID 37 (K): CA 54.661 54.661 56.207 -1.546 RESID 37 (K): CB 31.273 31.273 33.299 -2.026 RESID 38 (V): N 125.112 125.112 120.843 4.269 RESID 38 (V): HA 4.337 4.337 4.423 -0.086 RESID 38 (V): CA 60.252 60.252 62.303 -2.051 RESID 38 (V): CB 30.720 30.720 33.279 -2.559 RESID 39 (W): N 123.085 123.085 121.003 2.082 RESID 39 (W): HA 4.849 4.849 4.774 0.075 RESID 39 (W): CA 54.206 54.206 56.771 -2.565 RESID 39 (W): CB 30.461 30.461 32.264 -1.803 RESID 40 (D): N 123.000 123.000 119.391 3.609 RESID 40 (D): HA 5.128 5.128 4.585 0.543 RESID 40 (D): CA 51.105 51.105 53.509 -2.404 RESID 40 (D): CB 41.077 41.077 41.652 -0.575 RESID 41 (R): N 123.259 123.259 120.759 2.500 RESID 41 (R): HA 4.548 4.548 4.017 0.531 RESID 41 (R): CA 52.623 52.623 56.803 -4.180 RESID 41 (R): CB 31.417 31.417 30.402 1.015 RESID 42 (K): N 124.798 124.798 118.868 5.930 RESID 42 (K): HA 4.688 4.688 4.379 0.309 RESID 42 (K): CA 53.773 53.773 54.771 -0.998 RESID 42 (K): CB 31.787 31.787 33.998 -2.211 RESID 43 (R): N 124.461 124.461 120.294 4.167 RESID 43 (R): HA 4.649 4.649 4.563 0.086 RESID 43 (R): CA 52.179 52.179 53.352 -1.173 RESID 43 (R): CB 30.149 30.149 30.904 -0.755 RESID 44 (K): N 121.297 121.297 120.871 0.426 RESID 44 (K): HA 4.023 4.023 4.208 -0.185 RESID 44 (K): CA 56.636 56.636 58.695 -2.059 RESID 44 (K): CB 30.112 30.112 32.906 -2.794 RESID 45 (D): N 115.145 115.145 119.211 -4.066 RESID 45 (D): HA 4.750 4.750 4.969 -0.219 RESID 45 (D): CA 51.100 51.100 53.461 -2.361 RESID 45 (D): CB 38.693 38.693 40.131 -1.438 RESID 46 (E): N 118.274 118.274 117.751 0.523 RESID 46 (E): HA 4.467 4.467 4.385 0.082 RESID 46 (E): CA 53.722 53.722 56.810 -3.088 RESID 46 (E): CB 30.070 30.070 32.838 -2.768 RESID 47 (A): N 127.506 127.506 122.291 5.215 RESID 47 (A): HA 4.694 4.694 4.501 0.193 RESID 47 (A): CA 48.108 48.108 50.959 -2.851 RESID 47 (A): CB 18.842 18.842 22.157 -3.315 RESID 48 (V): N 118.088 118.088 115.537 2.551 RESID 48 (V): HA 5.345 5.345 5.149 0.196 RESID 48 (V): CA 57.625 57.625 60.165 -2.540 RESID 48 (V): CB 33.496 33.496 35.219 -1.723 RESID 49 (K): N 124.725 124.725 124.448 0.277 RESID 49 (K): HA 5.357 5.357 4.713 0.644 RESID 49 (K): CA 52.039 52.039 55.544 -3.505 RESID 50 (Q): N 121.028 121.028 123.573 -2.545 RESID 50 (Q): HA 4.986 4.986 4.647 0.339 RESID 50 (Q): CA 52.113 52.113 55.723 -3.610 RESID 50 (Q): CB 23.684 23.684 29.696 -6.012 RESID 51 (Y): N 124.549 124.549 123.186 1.363 RESID 51 (Y): HA 5.218 5.218 4.789 0.429 RESID 51 (Y): CA 54.550 54.550 58.463 -3.913 RESID 51 (Y): CB 40.280 40.280 41.427 -1.147 RESID 52 (H): N 121.301 121.301 119.884 1.417 RESID 52 (H): HA 5.219 5.219 5.171 0.048 RESID 52 (H): CA 51.708 51.708 53.811 -2.103 RESID 52 (H): CB 28.907 28.907 32.022 -3.115 RESID 53 (L): N 127.743 127.743 125.524 2.219 RESID 53 (L): HA 5.208 5.208 4.852 0.356 RESID 53 (L): CA 50.887 50.887 52.813 -1.926 RESID 53 (L): CB 42.084 42.084 45.721 -3.638 RESID 54 (T): N 117.996 117.996 115.916 2.080 RESID 54 (T): HA 4.600 4.600 4.549 0.051 RESID 54 (T): CA 59.774 59.774 61.601 -1.827 RESID 54 (T): CB 67.153 67.153 70.622 -3.469 RESID 55 (L): N 129.329 129.329 125.094 4.235 RESID 55 (L): HA 5.074 5.074 4.886 0.188 RESID 55 (L): CA 50.769 50.769 52.912 -2.143 RESID 55 (L): CB 42.090 42.090 42.511 -0.421 RESID 56 (R): N 117.231 117.231 121.326 -4.095 RESID 56 (R): HA 5.357 5.357 4.754 0.603 RESID 56 (R): CA 51.875 51.875 54.838 -2.963 RESID 56 (R): CB 31.945 31.945 32.693 -0.748 RESID 57 (E): N 128.411 128.411 127.840 0.571 RESID 57 (E): HA 4.691 4.691 4.632 0.059 RESID 57 (E): CA 52.864 52.864 54.169 -1.305 RESID 57 (E): CB 29.942 29.942 31.137 -1.196 RESID 58 (G): N 118.265 118.265 117.091 1.174 RESID 58 (G): CA 44.943 44.943 47.215 -2.272 RESID 59 (S): N 122.061 122.061 120.165 1.896 RESID 59 (S): HA 4.567 4.567 4.698 -0.131 RESID 59 (S): CA 55.730 55.730 58.161 -2.431 RESID 59 (S): CB 61.262 61.262 63.326 -2.064 RESID 60 (K): N 124.154 124.154 122.552 1.602 RESID 60 (K): HA 4.620 4.620 4.649 -0.029 RESID 60 (K): CA 53.444 53.444 55.605 -2.161 RESID 60 (K): CB 32.144 32.144 35.847 -3.703 RESID 61 (E): N 125.701 125.701 122.445 3.256 RESID 61 (E): HA 5.514 5.514 5.315 0.199 RESID 61 (E): CA 52.106 52.106 55.211 -3.105 RESID 61 (E): CB 29.540 29.540 32.463 -2.923 RESID 62 (F): N 121.360 121.360 120.072 1.288 RESID 62 (F): HA 5.046 5.046 4.966 0.080 RESID 62 (F): CA 53.363 53.363 55.986 -2.623 RESID 62 (F): CB 37.799 37.799 41.439 -3.640 RESID 63 (G): N 107.546 107.546 108.770 -1.224 RESID 63 (G): CA 41.632 41.632 44.059 -2.427 RESID 64 (V): N 115.031 115.031 117.509 -2.478 RESID 64 (V): HA 5.020 5.020 4.740 0.280 RESID 64 (V): CA 57.030 57.030 59.602 -2.572 RESID 64 (V): CB 34.152 34.152 34.986 -0.834 RESID 65 (F): N 122.208 122.208 119.388 2.820 RESID 65 (F): HA 5.632 5.632 5.553 0.079 RESID 65 (F): CA 54.000 54.000 56.272 -2.272 RESID 65 (F): CB 39.295 39.295 43.006 -3.711 RESID 66 (V): N 123.832 123.832 119.063 4.769 RESID 66 (V): HA 5.157 5.157 4.567 0.590 RESID 66 (V): CA 58.634 58.634 61.346 -2.712 RESID 66 (V): CB 32.312 32.312 35.044 -2.732 RESID 67 (T): N 125.293 125.293 122.196 3.097 RESID 67 (T): CA 57.150 57.150 62.413 -5.263 RESID 67 (T): CB 67.050 67.050 69.233 -2.183 RESID 68 (I): N 128.624 128.624 128.726 -0.102 RESID 68 (I): HA 4.863 4.863 4.601 0.262 RESID 68 (I): CA 58.233 58.233 60.488 -2.255 RESID 68 (I): CB 39.314 39.314 41.022 -1.708 RESID 69 (S): N 122.023 122.023 122.694 -0.671 RESID 69 (S): HA 5.804 5.804 5.523 0.281 RESID 69 (S): CA 53.530 53.530 56.939 -3.409 RESID 69 (S): CB 61.921 61.921 65.434 -3.513 RESID 70 (F): N 123.800 123.800 120.578 3.222 RESID 70 (F): HA 5.377 5.377 5.502 -0.125 RESID 70 (F): CA 53.143 53.143 55.271 -2.128 RESID 70 (F): CB 40.368 40.368 41.446 -1.078 RESID 71 (D): N 121.547 121.547 119.472 2.075 RESID 71 (D): HA 5.099 5.099 5.139 -0.040 RESID 71 (D): CA 48.222 48.222 51.021 -2.799 RESID 71 (D): CB 40.845 40.845 44.238 -3.393 RESID 72 (P): HA 4.365 4.365 4.444 -0.079 RESID 72 (P): CA 61.599 61.599 64.244 -2.645 RESID 72 (P): CB 29.666 29.666 32.006 -2.340 RESID 73 (Y): N 118.085 118.085 119.806 -1.721 RESID 73 (Y): HA 4.626 4.626 4.255 0.371 RESID 73 (Y): CA 57.330 57.330 60.491 -3.161 RESID 73 (Y): CB 35.580 35.580 38.364 -2.784 RESID 74 (S): N 113.942 113.942 110.787 3.155 RESID 74 (S): HA 4.506 4.506 4.638 -0.132 RESID 74 (S): CA 56.253 56.253 58.106 -1.853 RESID 74 (S): CB 62.670 62.670 63.740 -1.070 RESID 75 (Q): N 115.717 115.717 119.193 -3.476 RESID 75 (Q): HA 4.244 4.244 4.497 -0.253 RESID 75 (Q): CA 55.572 55.572 57.147 -1.575 RESID 75 (Q): CB 23.623 23.623 26.806 -3.183 RESID 76 (K): N 119.205 119.205 120.815 -1.610 RESID 76 (K): HA 4.444 4.444 4.412 0.032 RESID 76 (K): CA 54.013 54.013 55.908 -1.895 RESID 76 (K): CB 31.375 31.375 33.370 -1.995 RESID 77 (V): N 125.587 125.587 126.763 -1.176 RESID 77 (V): HA 4.004 4.004 3.828 0.176 RESID 77 (V): CA 61.558 61.558 63.961 -2.403 RESID 77 (V): CB 30.401 30.401 30.939 -0.538 RESID 78 (N): N 126.604 126.604 129.131 -2.527 RESID 78 (N): HA 4.950 4.950 4.800 0.150 RESID 78 (N): CA 51.577 51.577 54.805 -3.228 RESID 78 (N): CB 37.361 37.361 39.623 -2.262 RESID 79 (K): N 118.463 118.463 117.857 0.606 RESID 79 (K): HA 4.618 4.618 4.759 -0.141 RESID 79 (K): CA 53.572 53.572 55.935 -2.363 RESID 79 (K): CB 33.529 33.529 35.919 -2.390 RESID 80 (I): N 123.294 123.294 120.358 2.936 RESID 80 (I): HA 5.071 5.071 5.185 -0.114 RESID 80 (I): CA 57.696 57.696 60.356 -2.660 RESID 80 (I): CB 38.260 38.260 42.091 -3.831 RESID 81 (A): N 130.466 130.466 126.457 4.009 RESID 81 (A): HA 5.036 5.036 4.698 0.338 RESID 81 (A): CA 48.222 48.222 51.493 -3.271 RESID 81 (A): CB 20.074 20.074 21.823 -1.749 RESID 82 (I): N 122.249 122.249 119.136 3.113 RESID 82 (I): HA 5.242 5.242 4.739 0.503 RESID 82 (I): CA 57.675 57.675 60.286 -2.611 RESID 82 (I): CB 37.792 37.792 41.687 -3.895 RESID 83 (L): N 129.605 129.605 125.781 3.824 RESID 83 (L): HA 4.954 4.954 5.045 -0.091 RESID 83 (L): CA 51.332 51.332 53.497 -2.165 RESID 83 (L): CB 43.475 43.475 46.284 -2.809 RESID 84 (E): N 125.594 125.594 122.717 2.877 RESID 84 (E): HA 4.712 4.712 4.781 -0.069 RESID 84 (E): CA 54.390 54.390 55.051 -0.661 RESID 84 (E): CB 28.122 28.122 33.174 -5.052 RESID 85 (E): N 123.904 123.904 123.289 0.615 RESID 85 (E): HA 4.429 4.429 4.323 0.106 RESID 85 (E): CA 53.896 53.896 56.009 -2.113 RESID 85 (E): CB 28.642 28.642 30.674 -2.032 RESID 86 (Y): N 123.323 123.323 118.873 4.450 RESID 86 (Y): HA 4.721 4.721 4.746 -0.025 RESID 86 (Y): CA 53.909 53.909 57.540 -3.631 RESID 86 (Y): CB 36.596 36.596 39.711 -3.115 N HA C CA CB H RESID 3 (E): -1.076 -0.008 ----- 2.558 0.111 ----- RESID 4 (T): 6.604 0.151 ----- -1.176 -1.810 ----- RESID 5 (P): ----- ----- ----- -2.365 -0.801 ----- RESID 6 (L): 0.444 -0.540 ----- -1.406 -2.443 ----- RESID 8 (T): 0.735 0.038 ----- -2.849 -2.288 ----- RESID 9 (A): 0.298 0.118 ----- -2.241 -2.509 ----- RESID 10 (R): 0.614 -0.039 ----- -1.966 -2.056 ----- RESID 11 (H): 1.572 0.407 ----- -3.377 -1.431 ----- RESID 12 (M): 2.373 0.048 ----- -2.684 -3.598 ----- RESID 13 (S): 3.171 0.128 ----- -3.926 -2.003 ----- RESID 14 (K): 2.982 -0.160 ----- -1.594 -2.897 ----- RESID 15 (W): -0.179 -0.474 ----- -1.872 -3.226 ----- RESID 16 (E): -1.806 -0.149 ----- -1.964 0.056 ----- RESID 17 (E): -1.597 -0.118 ----- -2.523 -2.292 ----- RESID 18 (I): 0.015 -0.006 ----- -2.739 -2.044 ----- RESID 19 (A): -0.555 -0.017 ----- -1.891 -2.857 ----- RESID 20 (V): -2.204 -0.139 ----- -2.162 -1.509 ----- RESID 21 (K): -0.404 0.011 ----- -2.829 1.313 ----- RESID 22 (E): 0.076 -0.031 ----- -3.023 -3.321 ----- RESID 23 (A): 2.343 -0.175 ----- -1.388 -3.150 ----- RESID 24 (K): 0.858 -0.254 ----- -2.666 -3.764 ----- RESID 25 (K): -2.173 -0.282 ----- -1.983 -1.883 ----- RESID 26 (R): -2.204 -0.053 ----- -3.360 -2.752 ----- RESID 27 (Y): -1.473 0.101 ----- -2.257 -2.619 ----- RESID 28 (P): ----- 0.362 ----- -2.127 -2.562 ----- RESID 29 (L): -0.828 -0.001 ----- -2.913 -2.095 ----- RESID 30 (A): 0.957 -0.059 ----- -2.891 -2.649 ----- RESID 31 (Q): -0.718 -0.090 ----- -2.299 -1.632 ----- RESID 32 (V): 1.118 0.444 ----- -2.747 -3.199 ----- RESID 33 (L): 9.865 -0.430 ----- -1.138 -1.828 ----- RESID 34 (F): -4.769 -0.882 ----- -3.099 -3.080 ----- RESID 35 (K): -2.066 0.559 ----- -3.449 -0.878 ----- RESID 36 (Q): -2.784 0.376 ----- -2.211 -2.151 ----- RESID 37 (K): 6.014 0.456 ----- -1.546 -2.026 ----- RESID 38 (V): 4.269 -0.086 ----- -2.051 -2.559 ----- RESID 39 (W): 2.082 0.075 ----- -2.565 -1.803 ----- RESID 40 (D): 3.609 0.543 ----- -2.404 -0.575 ----- RESID 41 (R): 2.500 0.531 ----- -4.180 1.015 ----- RESID 42 (K): 5.930 0.309 ----- -0.998 -2.211 ----- RESID 43 (R): 4.167 0.086 ----- -1.173 -0.755 ----- RESID 44 (K): 0.426 -0.185 ----- -2.059 -2.794 ----- RESID 45 (D): -4.066 -0.219 ----- -2.361 -1.438 ----- RESID 46 (E): 0.523 0.082 ----- -3.088 -2.768 ----- RESID 47 (A): 5.215 0.193 ----- -2.851 -3.315 ----- RESID 48 (V): 2.551 0.196 ----- -2.540 -1.723 ----- RESID 49 (K): 0.277 0.644 ----- -3.505 ----- ----- RESID 50 (Q): -2.545 0.339 ----- -3.610 -6.012 ----- RESID 51 (Y): 1.363 0.429 ----- -3.913 -1.147 ----- RESID 52 (H): 1.417 0.048 ----- -2.103 -3.115 ----- RESID 53 (L): 2.219 0.356 ----- -1.926 -3.638 ----- RESID 54 (T): 2.080 0.051 ----- -1.827 -3.469 ----- RESID 55 (L): 4.235 0.188 ----- -2.143 -0.421 ----- RESID 56 (R): -4.095 0.603 ----- -2.963 -0.748 ----- RESID 57 (E): 0.571 0.059 ----- -1.305 -1.196 ----- RESID 58 (G): 1.174 ----- ----- -2.272 ----- ----- RESID 59 (S): 1.896 -0.131 ----- -2.431 -2.064 ----- RESID 60 (K): 1.602 -0.029 ----- -2.161 -3.703 ----- RESID 61 (E): 3.256 0.199 ----- -3.105 -2.923 ----- RESID 62 (F): 1.288 0.080 ----- -2.623 -3.640 ----- RESID 63 (G): -1.224 ----- ----- -2.427 ----- ----- RESID 64 (V): -2.478 0.280 ----- -2.572 -0.834 ----- RESID 65 (F): 2.820 0.079 ----- -2.272 -3.711 ----- RESID 66 (V): 4.769 0.590 ----- -2.712 -2.732 ----- RESID 67 (T): 3.097 ----- ----- -5.263 -2.183 ----- RESID 68 (I): -0.102 0.262 ----- -2.255 -1.708 ----- RESID 69 (S): -0.671 0.281 ----- -3.409 -3.513 ----- RESID 70 (F): 3.222 -0.125 ----- -2.128 -1.078 ----- RESID 71 (D): 2.075 -0.040 ----- -2.799 -3.393 ----- RESID 72 (P): ----- -0.079 ----- -2.645 -2.340 ----- RESID 73 (Y): -1.721 0.371 ----- -3.161 -2.784 ----- RESID 74 (S): 3.155 -0.132 ----- -1.853 -1.070 ----- RESID 75 (Q): -3.476 -0.253 ----- -1.575 -3.183 ----- RESID 76 (K): -1.610 0.032 ----- -1.895 -1.995 ----- RESID 77 (V): -1.176 0.176 ----- -2.403 -0.538 ----- RESID 78 (N): -2.527 0.150 ----- -3.228 -2.262 ----- RESID 79 (K): 0.606 -0.141 ----- -2.363 -2.390 ----- RESID 80 (I): 2.936 -0.114 ----- -2.660 -3.831 ----- RESID 81 (A): 4.009 0.338 ----- -3.271 -1.749 ----- RESID 82 (I): 3.113 0.503 ----- -2.611 -3.895 ----- RESID 83 (L): 3.824 -0.091 ----- -2.165 -2.809 ----- RESID 84 (E): 2.877 -0.069 ----- -0.661 -5.052 ----- RESID 85 (E): 0.615 0.106 ----- -2.113 -2.032 ----- RESID 86 (Y): 4.450 -0.025 ----- -3.631 -3.115 ----- DATA CS_STAT_INFO N RMS: 2.880 ppm Count: 81 Average Difference: -1.014 +/- 2.713 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 79 Average Difference: -0.073 +/- 0.278 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.579 ppm Count: 84 Average Difference: 2.403 +/- 0.943 ppm DATA CS_STAT_INFO CB RMS: 2.586 ppm Count: 81 Average Difference: 2.281 +/- 1.226 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.598 120.598 120.579 0.019 RESID 2 (E): CA 53.965 53.965 56.538 -2.573 RESID 2 (E): CB 27.978 27.978 29.924 -1.946 RESID 3 (E): N 120.984 120.984 117.496 3.488 RESID 3 (E): HA 4.198 4.198 4.317 -0.119 RESID 3 (E): CA 60.035 60.035 56.300 3.735 RESID 3 (E): CB 30.268 30.268 32.134 -1.866 RESID 4 (T): N 117.936 117.936 110.543 7.393 RESID 4 (T): HA 4.665 4.665 4.436 0.229 RESID 4 (T): CA 57.307 57.307 59.175 -1.868 RESID 4 (T): CB 67.215 67.215 70.017 -2.803 RESID 5 (P): CA 60.740 60.740 63.700 -2.960 RESID 5 (P): CB 29.700 29.700 31.979 -2.279 RESID 6 (L): N 122.097 122.097 114.583 7.514 RESID 6 (L): HA 4.381 4.381 4.763 -0.382 RESID 6 (L): CA 53.015 53.015 53.713 -0.698 RESID 6 (L): CB 40.054 40.054 41.865 -1.811 RESID 8 (T): N 116.987 116.987 115.526 1.461 RESID 8 (T): HA 4.348 4.348 4.451 -0.103 RESID 8 (T): CA 59.340 59.340 61.971 -2.631 RESID 8 (T): CB 67.234 67.234 69.145 -1.911 RESID 9 (A): N 125.944 125.944 127.896 -1.952 RESID 9 (A): HA 4.374 4.374 4.648 -0.274 RESID 9 (A): CA 50.009 50.009 51.931 -1.922 RESID 9 (A): CB 16.807 16.807 20.670 -3.863 RESID 10 (R): N 119.637 119.637 119.911 -0.274 RESID 10 (R): HA 4.323 4.323 4.561 -0.238 RESID 10 (R): CA 53.532 53.532 54.947 -1.415 RESID 10 (R): CB 28.492 28.492 31.231 -2.739 RESID 11 (H): N 119.667 119.667 117.823 1.844 RESID 11 (H): HA 4.717 4.717 4.366 0.351 RESID 11 (H): CA 52.790 52.790 56.651 -3.861 RESID 11 (H): CB 27.033 27.033 30.059 -3.026 RESID 12 (M): N 122.280 122.280 119.045 3.235 RESID 12 (M): HA 4.543 4.543 4.697 -0.154 RESID 12 (M): CA 53.058 53.058 54.225 -1.167 RESID 12 (M): CB 29.647 29.647 34.288 -4.641 RESID 13 (S): N 118.363 118.363 115.304 3.059 RESID 13 (S): HA 4.515 4.515 4.505 0.010 RESID 13 (S): CA 55.083 55.083 59.333 -4.250 RESID 13 (S): CB 62.243 62.243 64.170 -1.927 RESID 14 (K): N 123.039 123.039 120.898 2.141 RESID 14 (K): HA 3.926 3.926 4.225 -0.299 RESID 14 (K): CA 55.880 55.880 57.028 -1.148 RESID 14 (K): CB 29.495 29.495 33.050 -3.555 RESID 15 (W): N 118.585 118.585 119.158 -0.573 RESID 15 (W): HA 4.379 4.379 4.947 -0.568 RESID 15 (W): CA 55.569 55.569 57.383 -1.814 RESID 15 (W): CB 27.426 27.426 31.147 -3.721 RESID 16 (E): N 119.418 119.418 120.470 -1.052 RESID 16 (E): HA 2.976 2.976 3.072 -0.096 RESID 16 (E): CA 56.540 56.540 58.713 -2.173 RESID 16 (E): CB 27.787 27.787 28.076 -0.289 RESID 17 (E): N 117.377 117.377 120.249 -2.872 RESID 17 (E): HA 3.910 3.910 4.017 -0.107 RESID 17 (E): CA 56.898 56.898 59.264 -2.366 RESID 17 (E): CB 26.853 26.853 28.844 -1.991 RESID 18 (I): N 119.807 119.807 119.632 0.175 RESID 18 (I): HA 3.668 3.668 3.758 -0.090 RESID 18 (I): CA 62.745 62.745 65.147 -2.402 RESID 18 (I): CB 35.663 35.663 37.838 -2.175 RESID 19 (A): N 121.744 121.744 121.555 0.189 RESID 19 (A): HA 3.955 3.955 4.048 -0.093 RESID 19 (A): CA 53.443 53.443 55.316 -1.873 RESID 19 (A): CB 15.274 15.274 18.328 -3.054 RESID 20 (V): N 115.918 115.918 118.663 -2.745 RESID 20 (V): HA 3.399 3.399 3.603 -0.204 RESID 20 (V): CA 64.329 64.329 66.466 -2.137 RESID 20 (V): CB 29.404 29.404 31.261 -1.857 RESID 21 (K): N 119.785 119.785 119.517 0.268 RESID 21 (K): HA 3.921 3.921 3.961 -0.040 RESID 21 (K): CA 57.442 57.442 60.015 -2.573 RESID 21 (K): CB 33.512 33.512 31.792 1.720 RESID 22 (E): N 118.955 118.955 119.825 -0.870 RESID 22 (E): HA 4.069 4.069 4.122 -0.053 RESID 22 (E): CA 56.261 56.261 59.333 -3.072 RESID 22 (E): CB 26.096 26.096 29.389 -3.292 RESID 23 (A): N 122.253 122.253 121.425 0.828 RESID 23 (A): HA 4.101 4.101 4.326 -0.225 RESID 23 (A): CA 53.226 53.226 54.852 -1.625 RESID 23 (A): CB 15.509 15.509 18.605 -3.096 RESID 24 (K): N 116.889 116.889 115.818 1.071 RESID 24 (K): HA 4.019 4.019 4.350 -0.331 RESID 24 (K): CA 55.745 55.745 57.181 -1.436 RESID 24 (K): CB 29.185 29.185 33.093 -3.908 RESID 25 (K): N 117.772 117.772 118.237 -0.465 RESID 25 (K): HA 4.023 4.023 4.390 -0.367 RESID 25 (K): CA 56.340 56.340 57.605 -1.265 RESID 25 (K): CB 30.202 30.202 32.731 -2.529 RESID 26 (R): N 117.176 117.176 120.477 -3.301 RESID 26 (R): HA 4.057 4.057 4.180 -0.123 RESID 26 (R): CA 53.991 53.991 57.676 -3.685 RESID 26 (R): CB 28.034 28.034 30.538 -2.504 RESID 27 (Y): N 117.344 117.344 116.877 0.467 RESID 27 (Y): HA 5.082 5.082 4.926 0.156 RESID 27 (Y): CA 52.558 52.558 55.143 -2.585 RESID 27 (Y): CB 35.987 35.987 38.437 -2.450 RESID 28 (P): HA 4.749 4.749 4.443 0.306 RESID 28 (P): CA 62.393 62.393 64.866 -2.473 RESID 28 (P): CB 29.855 29.855 31.949 -2.094 RESID 29 (L): N 117.758 117.758 117.685 0.073 RESID 29 (L): HA 4.589 4.589 4.658 -0.069 RESID 29 (L): CA 51.574 51.574 54.013 -2.439 RESID 29 (L): CB 38.890 38.890 42.261 -3.371 RESID 30 (A): N 122.493 122.493 118.892 3.601 RESID 30 (A): HA 4.851 4.851 5.089 -0.238 RESID 30 (A): CA 48.855 48.855 50.689 -1.834 RESID 30 (A): CB 19.668 19.668 22.032 -2.364 RESID 31 (Q): N 118.936 118.936 118.633 0.303 RESID 31 (Q): HA 4.639 4.639 4.704 -0.065 RESID 31 (Q): CA 51.271 51.271 53.698 -2.427 RESID 31 (Q): CB 28.843 28.843 31.748 -2.905 RESID 32 (V): N 123.815 123.815 122.566 1.249 RESID 32 (V): HA 4.665 4.665 3.926 0.739 RESID 32 (V): CA 60.265 60.265 62.659 -2.394 RESID 32 (V): CB 28.878 28.878 32.100 -3.222 RESID 33 (L): N 128.709 128.709 119.978 8.731 RESID 33 (L): HA 4.242 4.242 4.609 -0.367 RESID 33 (L): CA 53.383 53.383 54.909 -1.526 RESID 33 (L): CB 41.123 41.123 43.074 -1.951 RESID 34 (F): N 114.779 114.779 119.546 -4.767 RESID 34 (F): HA 3.906 3.906 4.655 -0.749 RESID 34 (F): CA 53.915 53.915 57.323 -3.408 RESID 34 (F): CB 40.653 40.653 43.158 -2.505 RESID 35 (K): N 120.077 120.077 125.446 -5.369 RESID 35 (K): HA 5.238 5.238 4.601 0.637 RESID 35 (K): CA 52.297 52.297 55.597 -3.300 RESID 35 (K): CB 32.998 32.998 33.270 -0.272 RESID 36 (Q): N 119.491 119.491 122.839 -3.348 RESID 36 (Q): HA 5.236 5.236 4.891 0.345 RESID 36 (Q): CA 52.197 52.197 54.248 -2.051 RESID 36 (Q): CB 30.609 30.609 33.180 -2.571 RESID 37 (K): N 128.471 128.471 120.330 8.141 RESID 37 (K): HA 4.795 4.795 4.809 -0.014 RESID 37 (K): CA 54.661 54.661 55.832 -1.171 RESID 37 (K): CB 31.273 31.273 32.002 -0.729 RESID 38 (V): N 125.112 125.112 120.688 4.424 RESID 38 (V): HA 4.337 4.337 4.206 0.131 RESID 38 (V): CA 60.252 60.252 63.945 -3.693 RESID 38 (V): CB 30.720 30.720 29.821 0.899 RESID 39 (W): N 123.085 123.085 121.844 1.241 RESID 39 (W): HA 4.849 4.849 4.748 0.101 RESID 39 (W): CA 54.206 54.206 57.308 -3.102 RESID 39 (W): CB 30.461 30.461 32.615 -2.154 RESID 40 (D): N 123.000 123.000 123.397 -0.397 RESID 40 (D): HA 5.128 5.128 4.672 0.456 RESID 40 (D): CA 51.105 51.105 54.155 -3.050 RESID 40 (D): CB 41.077 41.077 41.972 -0.895 RESID 41 (R): N 123.259 123.259 123.821 -0.562 RESID 41 (R): HA 4.548 4.548 4.414 0.134 RESID 41 (R): CA 52.623 52.623 54.654 -2.031 RESID 41 (R): CB 31.417 31.417 32.732 -1.315 RESID 42 (K): N 124.798 124.798 120.681 4.117 RESID 42 (K): HA 4.688 4.688 4.411 0.277 RESID 42 (K): CA 53.773 53.773 55.486 -1.714 RESID 42 (K): CB 31.787 31.787 35.169 -3.382 RESID 43 (R): N 124.461 124.461 119.177 5.284 RESID 43 (R): HA 4.649 4.649 4.610 0.039 RESID 43 (R): CA 52.179 52.179 55.522 -3.343 RESID 43 (R): CB 30.149 30.149 32.796 -2.647 RESID 44 (K): N 121.297 121.297 120.765 0.532 RESID 44 (K): HA 4.023 4.023 4.123 -0.100 RESID 44 (K): CA 56.636 56.636 58.916 -2.280 RESID 44 (K): CB 30.112 30.112 32.506 -2.394 RESID 45 (D): N 115.145 115.145 115.954 -0.809 RESID 45 (D): HA 4.750 4.750 4.892 -0.142 RESID 45 (D): CA 51.100 51.100 54.196 -3.096 RESID 45 (D): CB 38.693 38.693 41.923 -3.230 RESID 46 (E): N 118.274 118.274 116.626 1.648 RESID 46 (E): HA 4.467 4.467 4.548 -0.081 RESID 46 (E): CA 53.722 53.722 55.014 -1.292 RESID 46 (E): CB 30.070 30.070 33.375 -3.305 RESID 47 (A): N 127.506 127.506 120.674 6.832 RESID 47 (A): HA 4.694 4.694 5.022 -0.328 RESID 47 (A): CA 48.108 48.108 50.340 -2.232 RESID 47 (A): CB 18.842 18.842 22.143 -3.301 RESID 48 (V): N 118.088 118.088 112.745 5.343 RESID 48 (V): HA 5.345 5.345 5.132 0.213 RESID 48 (V): CA 57.625 57.625 60.900 -3.275 RESID 48 (V): CB 33.496 33.496 35.326 -1.830 RESID 49 (K): N 124.725 124.725 125.962 -1.237 RESID 49 (K): HA 5.357 5.357 4.725 0.632 RESID 49 (K): CA 52.039 52.039 55.525 -3.486 RESID 50 (Q): N 121.028 121.028 121.108 -0.080 RESID 50 (Q): HA 4.986 4.986 4.733 0.253 RESID 50 (Q): CA 52.113 52.113 56.121 -4.008 RESID 50 (Q): CB 23.684 23.684 30.118 -6.434 RESID 51 (Y): N 124.549 124.549 116.472 8.077 RESID 51 (Y): HA 5.218 5.218 4.908 0.310 RESID 51 (Y): CA 54.550 54.550 57.102 -2.552 RESID 51 (Y): CB 40.280 40.280 42.553 -2.272 RESID 52 (H): N 121.301 121.301 121.671 -0.370 RESID 52 (H): HA 5.219 5.219 4.996 0.223 RESID 52 (H): CA 51.708 51.708 53.777 -2.069 RESID 52 (H): CB 28.907 28.907 31.257 -2.350 RESID 53 (L): N 127.743 127.743 127.588 0.155 RESID 53 (L): HA 5.208 5.208 4.780 0.428 RESID 53 (L): CA 50.887 50.887 54.230 -3.343 RESID 53 (L): CB 42.084 42.084 45.478 -3.394 RESID 54 (T): N 117.996 117.996 118.411 -0.415 RESID 54 (T): HA 4.600 4.600 4.618 -0.018 RESID 54 (T): CA 59.774 59.774 61.988 -2.214 RESID 54 (T): CB 67.153 67.153 68.915 -1.762 RESID 55 (L): N 129.329 129.329 126.450 2.879 RESID 55 (L): HA 5.074 5.074 4.602 0.472 RESID 55 (L): CA 50.769 50.769 54.144 -3.375 RESID 55 (L): CB 42.090 42.090 42.259 -0.169 RESID 56 (R): N 117.231 117.231 120.509 -3.278 RESID 56 (R): HA 5.357 5.357 4.755 0.602 RESID 56 (R): CA 51.875 51.875 54.815 -2.940 RESID 56 (R): CB 31.945 31.945 32.743 -0.798 RESID 57 (E): N 128.411 128.411 128.927 -0.516 RESID 57 (E): HA 4.691 4.691 4.950 -0.259 RESID 57 (E): CA 52.864 52.864 55.435 -2.571 RESID 57 (E): CB 29.942 29.942 31.829 -1.887 RESID 58 (G): N 118.265 118.265 116.436 1.829 RESID 58 (G): CA 44.943 44.943 47.270 -2.327 RESID 59 (S): N 122.061 122.061 119.514 2.547 RESID 59 (S): HA 4.567 4.567 4.601 -0.034 RESID 59 (S): CA 55.730 55.730 57.734 -2.004 RESID 59 (S): CB 61.262 61.262 64.387 -3.125 RESID 60 (K): N 124.154 124.154 124.075 0.079 RESID 60 (K): HA 4.620 4.620 4.384 0.236 RESID 60 (K): CA 53.444 53.444 55.874 -2.430 RESID 60 (K): CB 32.144 32.144 33.896 -1.752 RESID 61 (E): N 125.701 125.701 121.072 4.629 RESID 61 (E): HA 5.514 5.514 5.292 0.222 RESID 61 (E): CA 52.106 52.106 54.999 -2.893 RESID 61 (E): CB 29.540 29.540 32.764 -3.224 RESID 62 (F): N 121.360 121.360 117.770 3.590 RESID 62 (F): HA 5.046 5.046 5.017 0.029 RESID 62 (F): CA 53.363 53.363 56.203 -2.840 RESID 62 (F): CB 37.799 37.799 41.905 -4.106 RESID 63 (G): N 107.546 107.546 107.300 0.246 RESID 63 (G): CA 41.632 41.632 43.835 -2.203 RESID 64 (V): N 115.031 115.031 116.352 -1.321 RESID 64 (V): HA 5.020 5.020 4.720 0.300 RESID 64 (V): CA 57.030 57.030 59.483 -2.453 RESID 64 (V): CB 34.152 34.152 35.648 -1.496 RESID 65 (F): N 122.208 122.208 122.897 -0.689 RESID 65 (F): HA 5.632 5.632 5.337 0.295 RESID 65 (F): CA 54.000 54.000 55.625 -1.625 RESID 65 (F): CB 39.295 39.295 40.023 -0.728 RESID 66 (V): N 123.832 123.832 124.225 -0.393 RESID 66 (V): HA 5.157 5.157 3.980 1.177 RESID 66 (V): CA 58.634 58.634 63.312 -4.678 RESID 66 (V): CB 32.312 32.312 31.485 0.827 RESID 67 (T): N 125.293 125.293 124.615 0.678 RESID 67 (T): CA 57.150 57.150 62.537 -5.387 RESID 67 (T): CB 67.050 67.050 69.559 -2.509 RESID 68 (I): N 128.624 128.624 128.563 0.061 RESID 68 (I): HA 4.863 4.863 4.598 0.265 RESID 68 (I): CA 58.233 58.233 60.523 -2.290 RESID 68 (I): CB 39.314 39.314 41.117 -1.802 RESID 69 (S): N 122.023 122.023 122.541 -0.518 RESID 69 (S): HA 5.804 5.804 5.329 0.475 RESID 69 (S): CA 53.530 53.530 57.278 -3.748 RESID 69 (S): CB 61.921 61.921 64.705 -2.784 RESID 70 (F): N 123.800 123.800 121.518 2.282 RESID 70 (F): HA 5.377 5.377 5.572 -0.195 RESID 70 (F): CA 53.143 53.143 55.282 -2.139 RESID 70 (F): CB 40.368 40.368 42.175 -1.807 RESID 71 (D): N 121.547 121.547 117.853 3.694 RESID 71 (D): HA 5.099 5.099 5.078 0.021 RESID 71 (D): CA 48.222 48.222 50.249 -2.027 RESID 71 (D): CB 40.845 40.845 42.384 -1.539 RESID 72 (P): HA 4.365 4.365 4.458 -0.093 RESID 72 (P): CA 61.599 61.599 64.545 -2.946 RESID 72 (P): CB 29.666 29.666 31.837 -2.171 RESID 73 (Y): N 118.085 118.085 117.527 0.558 RESID 73 (Y): HA 4.626 4.626 4.354 0.272 RESID 73 (Y): CA 57.330 57.330 60.226 -2.896 RESID 73 (Y): CB 35.580 35.580 38.395 -2.815 RESID 74 (S): N 113.942 113.942 110.591 3.351 RESID 74 (S): HA 4.506 4.506 4.649 -0.143 RESID 74 (S): CA 56.253 56.253 58.066 -1.813 RESID 74 (S): CB 62.670 62.670 64.609 -1.938 RESID 75 (Q): N 115.717 115.717 119.167 -3.450 RESID 75 (Q): HA 4.244 4.244 4.661 -0.417 RESID 75 (Q): CA 55.572 55.572 57.430 -1.858 RESID 75 (Q): CB 23.623 23.623 26.681 -3.058 RESID 76 (K): N 119.205 119.205 120.220 -1.015 RESID 76 (K): HA 4.444 4.444 4.609 -0.165 RESID 76 (K): CA 54.013 54.013 55.142 -1.129 RESID 76 (K): CB 31.375 31.375 33.240 -1.865 RESID 77 (V): N 125.587 125.587 127.913 -2.326 RESID 77 (V): HA 4.004 4.004 4.000 0.004 RESID 77 (V): CA 61.558 61.558 62.840 -1.282 RESID 77 (V): CB 30.401 30.401 32.145 -1.744 RESID 78 (N): N 126.604 126.604 128.853 -2.249 RESID 78 (N): HA 4.950 4.950 4.650 0.300 RESID 78 (N): CA 51.577 51.577 55.402 -3.825 RESID 78 (N): CB 37.361 37.361 39.119 -1.758 RESID 79 (K): N 118.463 118.463 117.986 0.477 RESID 79 (K): HA 4.618 4.618 4.779 -0.162 RESID 79 (K): CA 53.572 53.572 55.125 -1.553 RESID 79 (K): CB 33.529 33.529 36.976 -3.447 RESID 80 (I): N 123.294 123.294 119.653 3.641 RESID 80 (I): HA 5.071 5.071 5.041 0.030 RESID 80 (I): CA 57.696 57.696 59.805 -2.109 RESID 80 (I): CB 38.260 38.260 40.744 -2.484 RESID 81 (A): N 130.466 130.466 128.195 2.271 RESID 81 (A): HA 5.036 5.036 4.832 0.204 RESID 81 (A): CA 48.222 48.222 51.051 -2.829 RESID 81 (A): CB 20.074 20.074 22.406 -2.332 RESID 82 (I): N 122.249 122.249 118.876 3.373 RESID 82 (I): HA 5.242 5.242 4.607 0.635 RESID 82 (I): CA 57.675 57.675 59.795 -2.120 RESID 82 (I): CB 37.792 37.792 41.306 -3.514 RESID 83 (L): N 129.605 129.605 123.407 6.198 RESID 83 (L): HA 4.954 4.954 4.840 0.114 RESID 83 (L): CA 51.332 51.332 54.373 -3.041 RESID 83 (L): CB 43.475 43.475 46.382 -2.907 RESID 84 (E): N 125.594 125.594 123.837 1.757 RESID 84 (E): HA 4.712 4.712 4.804 -0.092 RESID 84 (E): CA 54.390 54.390 55.217 -0.827 RESID 84 (E): CB 28.122 28.122 32.908 -4.786 RESID 85 (E): N 123.904 123.904 126.813 -2.909 RESID 85 (E): HA 4.429 4.429 4.412 0.017 RESID 85 (E): CA 53.896 53.896 56.176 -2.280 RESID 85 (E): CB 28.642 28.642 31.172 -2.530 RESID 86 (Y): N 123.323 123.323 116.094 7.229 RESID 86 (Y): HA 4.721 4.721 4.746 -0.025 RESID 86 (Y): CA 53.909 53.909 57.172 -3.263 RESID 86 (Y): CB 36.596 36.596 39.228 -2.632 N HA C CA CB H RESID 3 (E): 3.488 -0.119 ----- 3.735 -1.866 ----- RESID 4 (T): 7.393 0.229 ----- -1.868 -2.803 ----- RESID 5 (P): ----- ----- ----- -2.960 -2.279 ----- RESID 6 (L): 7.514 -0.382 ----- -0.698 -1.811 ----- RESID 8 (T): 1.461 -0.103 ----- -2.631 -1.911 ----- RESID 9 (A): -1.952 -0.274 ----- -1.922 -3.863 ----- RESID 10 (R): -0.274 -0.238 ----- -1.415 -2.739 ----- RESID 11 (H): 1.844 0.351 ----- -3.861 -3.026 ----- RESID 12 (M): 3.235 -0.154 ----- -1.167 -4.641 ----- RESID 13 (S): 3.059 0.010 ----- -4.250 -1.927 ----- RESID 14 (K): 2.141 -0.299 ----- -1.148 -3.555 ----- RESID 15 (W): -0.573 -0.568 ----- -1.814 -3.721 ----- RESID 16 (E): -1.052 -0.096 ----- -2.173 -0.289 ----- RESID 17 (E): -2.872 -0.107 ----- -2.366 -1.991 ----- RESID 18 (I): 0.175 -0.090 ----- -2.402 -2.175 ----- RESID 19 (A): 0.189 -0.093 ----- -1.873 -3.054 ----- RESID 20 (V): -2.745 -0.204 ----- -2.137 -1.857 ----- RESID 21 (K): 0.268 -0.040 ----- -2.573 1.720 ----- RESID 22 (E): -0.870 -0.053 ----- -3.072 -3.292 ----- RESID 23 (A): 0.828 -0.225 ----- -1.625 -3.096 ----- RESID 24 (K): 1.071 -0.331 ----- -1.436 -3.908 ----- RESID 25 (K): -0.465 -0.367 ----- -1.265 -2.529 ----- RESID 26 (R): -3.301 -0.123 ----- -3.685 -2.504 ----- RESID 27 (Y): 0.467 0.156 ----- -2.585 -2.450 ----- RESID 28 (P): ----- 0.306 ----- -2.473 -2.094 ----- RESID 29 (L): 0.073 -0.069 ----- -2.439 -3.371 ----- RESID 30 (A): 3.601 -0.238 ----- -1.834 -2.364 ----- RESID 31 (Q): 0.303 -0.065 ----- -2.427 -2.905 ----- RESID 32 (V): 1.249 0.739 ----- -2.394 -3.222 ----- RESID 33 (L): 8.731 -0.367 ----- -1.526 -1.951 ----- RESID 34 (F): -4.767 -0.749 ----- -3.408 -2.505 ----- RESID 35 (K): -5.369 0.637 ----- -3.300 -0.272 ----- RESID 36 (Q): -3.348 0.345 ----- -2.051 -2.571 ----- RESID 37 (K): 8.141 -0.014 ----- -1.171 -0.729 ----- RESID 38 (V): 4.424 0.131 ----- -3.693 0.899 ----- RESID 39 (W): 1.241 0.101 ----- -3.102 -2.154 ----- RESID 40 (D): -0.397 0.456 ----- -3.050 -0.895 ----- RESID 41 (R): -0.562 0.134 ----- -2.031 -1.315 ----- RESID 42 (K): 4.117 0.277 ----- -1.714 -3.382 ----- RESID 43 (R): 5.284 0.039 ----- -3.343 -2.647 ----- RESID 44 (K): 0.532 -0.100 ----- -2.280 -2.394 ----- RESID 45 (D): -0.809 -0.142 ----- -3.096 -3.230 ----- RESID 46 (E): 1.648 -0.081 ----- -1.292 -3.305 ----- RESID 47 (A): 6.832 -0.328 ----- -2.232 -3.301 ----- RESID 48 (V): 5.343 0.213 ----- -3.275 -1.830 ----- RESID 49 (K): -1.237 0.632 ----- -3.486 ----- ----- RESID 50 (Q): -0.080 0.253 ----- -4.008 -6.434 ----- RESID 51 (Y): 8.077 0.310 ----- -2.552 -2.272 ----- RESID 52 (H): -0.370 0.223 ----- -2.069 -2.350 ----- RESID 53 (L): 0.155 0.428 ----- -3.343 -3.394 ----- RESID 54 (T): -0.415 -0.018 ----- -2.214 -1.762 ----- RESID 55 (L): 2.879 0.472 ----- -3.375 -0.169 ----- RESID 56 (R): -3.278 0.602 ----- -2.940 -0.798 ----- RESID 57 (E): -0.516 -0.259 ----- -2.571 -1.887 ----- RESID 58 (G): 1.829 ----- ----- -2.327 ----- ----- RESID 59 (S): 2.547 -0.034 ----- -2.004 -3.125 ----- RESID 60 (K): 0.079 0.236 ----- -2.430 -1.752 ----- RESID 61 (E): 4.629 0.222 ----- -2.893 -3.224 ----- RESID 62 (F): 3.590 0.029 ----- -2.840 -4.106 ----- RESID 63 (G): 0.246 ----- ----- -2.203 ----- ----- RESID 64 (V): -1.321 0.300 ----- -2.453 -1.496 ----- RESID 65 (F): -0.689 0.295 ----- -1.625 -0.728 ----- RESID 66 (V): -0.393 1.177 ----- -4.678 0.827 ----- RESID 67 (T): 0.678 ----- ----- -5.387 -2.509 ----- RESID 68 (I): 0.061 0.265 ----- -2.290 -1.802 ----- RESID 69 (S): -0.518 0.475 ----- -3.748 -2.784 ----- RESID 70 (F): 2.282 -0.195 ----- -2.139 -1.807 ----- RESID 71 (D): 3.694 0.021 ----- -2.027 -1.539 ----- RESID 72 (P): ----- -0.093 ----- -2.946 -2.171 ----- RESID 73 (Y): 0.558 0.272 ----- -2.896 -2.815 ----- RESID 74 (S): 3.351 -0.143 ----- -1.813 -1.938 ----- RESID 75 (Q): -3.450 -0.417 ----- -1.858 -3.058 ----- RESID 76 (K): -1.015 -0.165 ----- -1.129 -1.865 ----- RESID 77 (V): -2.326 0.004 ----- -1.282 -1.744 ----- RESID 78 (N): -2.249 0.300 ----- -3.825 -1.758 ----- RESID 79 (K): 0.477 -0.162 ----- -1.553 -3.447 ----- RESID 80 (I): 3.641 0.030 ----- -2.109 -2.484 ----- RESID 81 (A): 2.271 0.204 ----- -2.829 -2.332 ----- RESID 82 (I): 3.373 0.635 ----- -2.120 -3.514 ----- RESID 83 (L): 6.198 0.114 ----- -3.041 -2.907 ----- RESID 84 (E): 1.757 -0.092 ----- -0.827 -4.786 ----- RESID 85 (E): -2.909 0.017 ----- -2.280 -2.530 ----- RESID 86 (Y): 7.229 -0.025 ----- -3.263 -2.632 ----- DATA CS_STAT_INFO N RMS: 3.284 ppm Count: 81 Average Difference: -1.162 +/- 3.090 ppm DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 79 Average Difference: -0.051 +/- 0.318 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.638 ppm Count: 84 Average Difference: 2.396 +/- 1.110 ppm DATA CS_STAT_INFO CB RMS: 2.648 ppm Count: 81 Average Difference: 2.347 +/- 1.233 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.598 120.598 120.269 0.329 RESID 2 (E): CA 53.965 53.965 55.600 -1.635 RESID 2 (E): CB 27.978 27.978 29.632 -1.654 RESID 3 (E): N 120.984 120.984 119.436 1.548 RESID 3 (E): HA 4.198 4.198 3.827 0.371 RESID 3 (E): CA 60.035 60.035 57.513 2.522 RESID 3 (E): CB 30.268 30.268 29.815 0.453 RESID 4 (T): N 117.936 117.936 108.065 9.871 RESID 4 (T): HA 4.665 4.665 4.524 0.141 RESID 4 (T): CA 57.307 57.307 58.709 -1.402 RESID 4 (T): CB 67.215 67.215 70.752 -3.537 RESID 5 (P): CA 60.740 60.740 64.014 -3.274 RESID 5 (P): CB 29.700 29.700 31.352 -1.652 RESID 6 (L): N 122.097 122.097 115.471 6.626 RESID 6 (L): HA 4.381 4.381 4.745 -0.364 RESID 6 (L): CA 53.015 53.015 53.458 -0.443 RESID 6 (L): CB 40.054 40.054 40.934 -0.880 RESID 8 (T): N 116.987 116.987 114.515 2.472 RESID 8 (T): HA 4.348 4.348 4.415 -0.067 RESID 8 (T): CA 59.340 59.340 62.221 -2.881 RESID 8 (T): CB 67.234 67.234 69.366 -2.132 RESID 9 (A): N 125.944 125.944 127.229 -1.285 RESID 9 (A): HA 4.374 4.374 4.425 -0.051 RESID 9 (A): CA 50.009 50.009 52.358 -2.349 RESID 9 (A): CB 16.807 16.807 21.079 -4.272 RESID 10 (R): N 119.637 119.637 119.484 0.153 RESID 10 (R): HA 4.323 4.323 4.349 -0.026 RESID 10 (R): CA 53.532 53.532 55.637 -2.105 RESID 10 (R): CB 28.492 28.492 30.354 -1.862 RESID 11 (H): N 119.667 119.667 119.382 0.285 RESID 11 (H): HA 4.717 4.717 4.772 -0.055 RESID 11 (H): CA 52.790 52.790 55.477 -2.688 RESID 11 (H): CB 27.033 27.033 30.808 -3.775 RESID 12 (M): N 122.280 122.280 124.176 -1.896 RESID 12 (M): HA 4.543 4.543 4.791 -0.248 RESID 12 (M): CA 53.058 53.058 54.162 -1.104 RESID 12 (M): CB 29.647 29.647 36.411 -6.764 RESID 13 (S): N 118.363 118.363 116.771 1.592 RESID 13 (S): HA 4.515 4.515 4.471 0.044 RESID 13 (S): CA 55.083 55.083 57.944 -2.861 RESID 13 (S): CB 62.243 62.243 64.515 -2.272 RESID 14 (K): N 123.039 123.039 124.261 -1.222 RESID 14 (K): HA 3.926 3.926 3.849 0.077 RESID 14 (K): CA 55.880 55.880 58.490 -2.611 RESID 14 (K): CB 29.495 29.495 31.920 -2.425 RESID 15 (W): N 118.585 118.585 117.192 1.393 RESID 15 (W): HA 4.379 4.379 4.859 -0.480 RESID 15 (W): CA 55.569 55.569 56.606 -1.037 RESID 15 (W): CB 27.426 27.426 29.858 -2.432 RESID 16 (E): N 119.418 119.418 121.093 -1.675 RESID 16 (E): HA 2.976 2.976 4.036 -1.060 RESID 16 (E): CA 56.540 56.540 60.071 -3.531 RESID 16 (E): CB 27.787 27.787 29.323 -1.536 RESID 17 (E): N 117.377 117.377 118.433 -1.056 RESID 17 (E): HA 3.910 3.910 4.102 -0.192 RESID 17 (E): CA 56.898 56.898 59.353 -2.455 RESID 17 (E): CB 26.853 26.853 29.631 -2.778 RESID 18 (I): N 119.807 119.807 120.425 -0.618 RESID 18 (I): HA 3.668 3.668 3.734 -0.066 RESID 18 (I): CA 62.745 62.745 65.416 -2.671 RESID 18 (I): CB 35.663 35.663 37.755 -2.092 RESID 19 (A): N 121.744 121.744 121.837 -0.093 RESID 19 (A): HA 3.955 3.955 4.022 -0.067 RESID 19 (A): CA 53.443 53.443 55.442 -1.999 RESID 19 (A): CB 15.274 15.274 18.443 -3.169 RESID 20 (V): N 115.918 115.918 118.458 -2.540 RESID 20 (V): HA 3.399 3.399 3.575 -0.176 RESID 20 (V): CA 64.329 64.329 66.316 -1.987 RESID 20 (V): CB 29.404 29.404 31.129 -1.725 RESID 21 (K): N 119.785 119.785 119.915 -0.130 RESID 21 (K): HA 3.921 3.921 3.886 0.035 RESID 21 (K): CA 57.442 57.442 60.243 -2.801 RESID 21 (K): CB 33.512 33.512 32.168 1.344 RESID 22 (E): N 118.955 118.955 118.661 0.294 RESID 22 (E): HA 4.069 4.069 4.094 -0.025 RESID 22 (E): CA 56.261 56.261 59.509 -3.248 RESID 22 (E): CB 26.096 26.096 29.672 -3.576 RESID 23 (A): N 122.253 122.253 119.784 2.469 RESID 23 (A): HA 4.101 4.101 4.492 -0.391 RESID 23 (A): CA 53.226 53.226 54.293 -1.067 RESID 23 (A): CB 15.509 15.509 18.439 -2.930 RESID 24 (K): N 116.889 116.889 118.025 -1.136 RESID 24 (K): HA 4.019 4.019 4.337 -0.318 RESID 24 (K): CA 55.745 55.745 57.610 -1.865 RESID 24 (K): CB 29.185 29.185 33.157 -3.972 RESID 25 (K): N 117.772 117.772 121.450 -3.678 RESID 25 (K): HA 4.023 4.023 4.268 -0.245 RESID 25 (K): CA 56.340 56.340 58.547 -2.207 RESID 25 (K): CB 30.202 30.202 32.117 -1.915 RESID 26 (R): N 117.176 117.176 119.424 -2.248 RESID 26 (R): HA 4.057 4.057 4.012 0.045 RESID 26 (R): CA 53.991 53.991 57.583 -3.592 RESID 26 (R): CB 28.034 28.034 30.474 -2.440 RESID 27 (Y): N 117.344 117.344 117.363 -0.019 RESID 27 (Y): HA 5.082 5.082 4.868 0.214 RESID 27 (Y): CA 52.558 52.558 55.426 -2.868 RESID 27 (Y): CB 35.987 35.987 38.778 -2.791 RESID 28 (P): HA 4.749 4.749 4.361 0.388 RESID 28 (P): CA 62.393 62.393 64.406 -2.013 RESID 28 (P): CB 29.855 29.855 32.033 -2.178 RESID 29 (L): N 117.758 117.758 120.019 -2.261 RESID 29 (L): HA 4.589 4.589 4.234 0.355 RESID 29 (L): CA 51.574 51.574 56.141 -4.567 RESID 29 (L): CB 38.890 38.890 41.799 -2.909 RESID 30 (A): N 122.493 122.493 117.972 4.521 RESID 30 (A): HA 4.851 4.851 4.548 0.303 RESID 30 (A): CA 48.855 48.855 51.038 -2.183 RESID 30 (A): CB 19.668 19.668 20.968 -1.300 RESID 31 (Q): N 118.936 118.936 115.943 2.993 RESID 31 (Q): HA 4.639 4.639 4.652 -0.013 RESID 31 (Q): CA 51.271 51.271 54.413 -3.143 RESID 31 (Q): CB 28.843 28.843 32.771 -3.928 RESID 32 (V): N 123.815 123.815 121.700 2.115 RESID 32 (V): HA 4.665 4.665 4.256 0.409 RESID 32 (V): CA 60.265 60.265 61.364 -1.099 RESID 32 (V): CB 28.878 28.878 33.104 -4.226 RESID 33 (L): N 128.709 128.709 120.780 7.929 RESID 33 (L): HA 4.242 4.242 4.752 -0.510 RESID 33 (L): CA 53.383 53.383 54.630 -1.247 RESID 33 (L): CB 41.123 41.123 43.029 -1.906 RESID 34 (F): N 114.779 114.779 119.325 -4.546 RESID 34 (F): HA 3.906 3.906 4.988 -1.082 RESID 34 (F): CA 53.915 53.915 57.320 -3.405 RESID 34 (F): CB 40.653 40.653 43.319 -2.666 RESID 35 (K): N 120.077 120.077 124.511 -4.434 RESID 35 (K): HA 5.238 5.238 4.846 0.392 RESID 35 (K): CA 52.297 52.297 55.437 -3.139 RESID 35 (K): CB 32.998 32.998 33.733 -0.735 RESID 36 (Q): N 119.491 119.491 121.631 -2.140 RESID 36 (Q): HA 5.236 5.236 4.799 0.437 RESID 36 (Q): CA 52.197 52.197 53.888 -1.691 RESID 36 (Q): CB 30.609 30.609 32.905 -2.296 RESID 37 (K): N 128.471 128.471 123.372 5.099 RESID 37 (K): HA 4.795 4.795 4.810 -0.015 RESID 37 (K): CA 54.661 54.661 56.039 -1.378 RESID 37 (K): CB 31.273 31.273 32.977 -1.704 RESID 38 (V): N 125.112 125.112 120.776 4.336 RESID 38 (V): HA 4.337 4.337 4.445 -0.108 RESID 38 (V): CA 60.252 60.252 62.480 -2.228 RESID 38 (V): CB 30.720 30.720 33.105 -2.385 RESID 39 (W): N 123.085 123.085 122.426 0.659 RESID 39 (W): HA 4.849 4.849 4.800 0.049 RESID 39 (W): CA 54.206 54.206 57.793 -3.587 RESID 39 (W): CB 30.461 30.461 32.545 -2.084 RESID 40 (D): N 123.000 123.000 124.878 -1.878 RESID 40 (D): HA 5.128 5.128 4.626 0.502 RESID 40 (D): CA 51.105 51.105 53.932 -2.827 RESID 40 (D): CB 41.077 41.077 42.489 -1.412 RESID 41 (R): N 123.259 123.259 123.122 0.137 RESID 41 (R): HA 4.548 4.548 4.448 0.100 RESID 41 (R): CA 52.623 52.623 54.427 -1.804 RESID 41 (R): CB 31.417 31.417 31.834 -0.417 RESID 42 (K): N 124.798 124.798 117.422 7.376 RESID 42 (K): HA 4.688 4.688 4.459 0.229 RESID 42 (K): CA 53.773 53.773 54.639 -0.866 RESID 42 (K): CB 31.787 31.787 33.874 -2.087 RESID 43 (R): N 124.461 124.461 119.685 4.776 RESID 43 (R): HA 4.649 4.649 4.641 0.008 RESID 43 (R): CA 52.179 52.179 54.695 -2.516 RESID 43 (R): CB 30.149 30.149 30.829 -0.680 RESID 44 (K): N 121.297 121.297 120.412 0.885 RESID 44 (K): HA 4.023 4.023 4.206 -0.183 RESID 44 (K): CA 56.636 56.636 58.393 -1.757 RESID 44 (K): CB 30.112 30.112 32.736 -2.624 RESID 45 (D): N 115.145 115.145 116.929 -1.784 RESID 45 (D): HA 4.750 4.750 4.770 -0.020 RESID 45 (D): CA 51.100 51.100 54.178 -3.078 RESID 45 (D): CB 38.693 38.693 42.153 -3.460 RESID 46 (E): N 118.274 118.274 118.025 0.249 RESID 46 (E): HA 4.467 4.467 4.493 -0.026 RESID 46 (E): CA 53.722 53.722 55.484 -1.762 RESID 46 (E): CB 30.070 30.070 33.807 -3.737 RESID 47 (A): N 127.506 127.506 121.923 5.583 RESID 47 (A): HA 4.694 4.694 4.939 -0.245 RESID 47 (A): CA 48.108 48.108 50.653 -2.545 RESID 47 (A): CB 18.842 18.842 21.927 -3.084 RESID 48 (V): N 118.088 118.088 121.865 -3.777 RESID 48 (V): HA 5.345 5.345 4.817 0.528 RESID 48 (V): CA 57.625 57.625 62.221 -4.596 RESID 48 (V): CB 33.496 33.496 34.216 -0.720 RESID 49 (K): N 124.725 124.725 125.143 -0.418 RESID 49 (K): HA 5.357 5.357 4.767 0.590 RESID 49 (K): CA 52.039 52.039 54.824 -2.785 RESID 50 (Q): N 121.028 121.028 122.072 -1.044 RESID 50 (Q): HA 4.986 4.986 4.471 0.515 RESID 50 (Q): CA 52.113 52.113 54.146 -2.033 RESID 50 (Q): CB 23.684 23.684 31.780 -8.096 RESID 51 (Y): N 124.549 124.549 117.330 7.219 RESID 51 (Y): HA 5.218 5.218 5.036 0.182 RESID 51 (Y): CA 54.550 54.550 56.947 -2.397 RESID 51 (Y): CB 40.280 40.280 42.306 -2.026 RESID 52 (H): N 121.301 121.301 120.005 1.296 RESID 52 (H): HA 5.219 5.219 5.204 0.015 RESID 52 (H): CA 51.708 51.708 53.991 -2.283 RESID 52 (H): CB 28.907 28.907 32.648 -3.741 RESID 53 (L): N 127.743 127.743 126.362 1.381 RESID 53 (L): HA 5.208 5.208 4.572 0.636 RESID 53 (L): CA 50.887 50.887 54.515 -3.628 RESID 53 (L): CB 42.084 42.084 46.759 -4.675 RESID 54 (T): N 117.996 117.996 118.999 -1.003 RESID 54 (T): HA 4.600 4.600 4.484 0.116 RESID 54 (T): CA 59.774 59.774 62.436 -2.662 RESID 54 (T): CB 67.153 67.153 69.273 -2.120 RESID 55 (L): N 129.329 129.329 126.565 2.764 RESID 55 (L): HA 5.074 5.074 4.868 0.206 RESID 55 (L): CA 50.769 50.769 53.656 -2.887 RESID 55 (L): CB 42.090 42.090 43.864 -1.774 RESID 56 (R): N 117.231 117.231 119.752 -2.521 RESID 56 (R): HA 5.357 5.357 4.684 0.673 RESID 56 (R): CA 51.875 51.875 54.678 -2.803 RESID 56 (R): CB 31.945 31.945 32.865 -0.920 RESID 57 (E): N 128.411 128.411 128.235 0.176 RESID 57 (E): HA 4.691 4.691 4.361 0.330 RESID 57 (E): CA 52.864 52.864 56.389 -3.525 RESID 57 (E): CB 29.942 29.942 31.433 -1.491 RESID 58 (G): N 118.265 118.265 115.627 2.638 RESID 58 (G): CA 44.943 44.943 47.076 -2.133 RESID 59 (S): N 122.061 122.061 118.522 3.539 RESID 59 (S): HA 4.567 4.567 4.796 -0.229 RESID 59 (S): CA 55.730 55.730 57.874 -2.144 RESID 59 (S): CB 61.262 61.262 63.359 -2.097 RESID 60 (K): N 124.154 124.154 121.795 2.359 RESID 60 (K): HA 4.620 4.620 4.672 -0.052 RESID 60 (K): CA 53.444 53.444 55.571 -2.127 RESID 60 (K): CB 32.144 32.144 36.218 -4.074 RESID 61 (E): N 125.701 125.701 121.654 4.047 RESID 61 (E): HA 5.514 5.514 5.265 0.249 RESID 61 (E): CA 52.106 52.106 55.186 -3.080 RESID 61 (E): CB 29.540 29.540 32.702 -3.162 RESID 62 (F): N 121.360 121.360 118.476 2.884 RESID 62 (F): HA 5.046 5.046 4.941 0.105 RESID 62 (F): CA 53.363 53.363 56.141 -2.778 RESID 62 (F): CB 37.799 37.799 41.626 -3.827 RESID 63 (G): N 107.546 107.546 107.954 -0.408 RESID 63 (G): CA 41.632 41.632 43.792 -2.160 RESID 64 (V): N 115.031 115.031 115.945 -0.914 RESID 64 (V): HA 5.020 5.020 4.577 0.443 RESID 64 (V): CA 57.030 57.030 59.755 -2.725 RESID 64 (V): CB 34.152 34.152 35.520 -1.368 RESID 65 (F): N 122.208 122.208 121.777 0.431 RESID 65 (F): HA 5.632 5.632 4.926 0.706 RESID 65 (F): CA 54.000 54.000 56.841 -2.841 RESID 65 (F): CB 39.295 39.295 40.659 -1.364 RESID 66 (V): N 123.832 123.832 124.077 -0.245 RESID 66 (V): HA 5.157 5.157 4.069 1.089 RESID 66 (V): CA 58.634 58.634 63.343 -4.709 RESID 66 (V): CB 32.312 32.312 32.136 0.176 RESID 67 (T): N 125.293 125.293 121.918 3.375 RESID 67 (T): CA 57.150 57.150 61.447 -4.297 RESID 67 (T): CB 67.050 67.050 70.504 -3.454 RESID 68 (I): N 128.624 128.624 127.631 0.993 RESID 68 (I): HA 4.863 4.863 4.606 0.257 RESID 68 (I): CA 58.233 58.233 60.541 -2.308 RESID 68 (I): CB 39.314 39.314 41.751 -2.437 RESID 69 (S): N 122.023 122.023 121.739 0.284 RESID 69 (S): HA 5.804 5.804 5.375 0.429 RESID 69 (S): CA 53.530 53.530 57.222 -3.692 RESID 69 (S): CB 61.921 61.921 64.838 -2.917 RESID 70 (F): N 123.800 123.800 121.721 2.079 RESID 70 (F): HA 5.377 5.377 5.375 0.002 RESID 70 (F): CA 53.143 53.143 55.079 -1.936 RESID 70 (F): CB 40.368 40.368 41.323 -0.955 RESID 71 (D): N 121.547 121.547 120.271 1.276 RESID 71 (D): HA 5.099 5.099 5.089 0.010 RESID 71 (D): CA 48.222 48.222 51.427 -3.205 RESID 71 (D): CB 40.845 40.845 43.356 -2.511 RESID 72 (P): HA 4.365 4.365 4.404 -0.039 RESID 72 (P): CA 61.599 61.599 64.418 -2.819 RESID 72 (P): CB 29.666 29.666 31.950 -2.284 RESID 73 (Y): N 118.085 118.085 118.735 -0.650 RESID 73 (Y): HA 4.626 4.626 4.268 0.358 RESID 73 (Y): CA 57.330 57.330 60.306 -2.976 RESID 73 (Y): CB 35.580 35.580 38.355 -2.776 RESID 74 (S): N 113.942 113.942 111.400 2.542 RESID 74 (S): HA 4.506 4.506 4.640 -0.134 RESID 74 (S): CA 56.253 56.253 57.964 -1.711 RESID 74 (S): CB 62.670 62.670 63.843 -1.173 RESID 75 (Q): N 115.717 115.717 118.785 -3.068 RESID 75 (Q): HA 4.244 4.244 4.588 -0.344 RESID 75 (Q): CA 55.572 55.572 57.521 -1.949 RESID 75 (Q): CB 23.623 23.623 27.211 -3.588 RESID 76 (K): N 119.205 119.205 121.308 -2.103 RESID 76 (K): HA 4.444 4.444 4.811 -0.367 RESID 76 (K): CA 54.013 54.013 54.496 -0.483 RESID 76 (K): CB 31.375 31.375 33.870 -2.495 RESID 77 (V): N 125.587 125.587 127.433 -1.846 RESID 77 (V): HA 4.004 4.004 4.015 -0.011 RESID 77 (V): CA 61.558 61.558 63.017 -1.458 RESID 77 (V): CB 30.401 30.401 32.175 -1.774 RESID 78 (N): N 126.604 126.604 129.016 -2.412 RESID 78 (N): HA 4.950 4.950 4.733 0.217 RESID 78 (N): CA 51.577 51.577 54.951 -3.374 RESID 78 (N): CB 37.361 37.361 39.372 -2.011 RESID 79 (K): N 118.463 118.463 118.594 -0.131 RESID 79 (K): HA 4.618 4.618 4.775 -0.157 RESID 79 (K): CA 53.572 53.572 55.312 -1.740 RESID 79 (K): CB 33.529 33.529 36.980 -3.451 RESID 80 (I): N 123.294 123.294 119.633 3.661 RESID 80 (I): HA 5.071 5.071 4.919 0.152 RESID 80 (I): CA 57.696 57.696 59.697 -2.001 RESID 80 (I): CB 38.260 38.260 40.799 -2.539 RESID 81 (A): N 130.466 130.466 127.354 3.112 RESID 81 (A): HA 5.036 5.036 4.786 0.250 RESID 81 (A): CA 48.222 48.222 50.912 -2.690 RESID 81 (A): CB 20.074 20.074 22.443 -2.369 RESID 82 (I): N 122.249 122.249 119.049 3.200 RESID 82 (I): HA 5.242 5.242 4.581 0.661 RESID 82 (I): CA 57.675 57.675 60.003 -2.328 RESID 82 (I): CB 37.792 37.792 40.997 -3.205 RESID 83 (L): N 129.605 129.605 124.589 5.016 RESID 83 (L): HA 4.954 4.954 4.852 0.102 RESID 83 (L): CA 51.332 51.332 54.298 -2.966 RESID 83 (L): CB 43.475 43.475 46.555 -3.080 RESID 84 (E): N 125.594 125.594 122.519 3.075 RESID 84 (E): HA 4.712 4.712 4.690 0.022 RESID 84 (E): CA 54.390 54.390 54.889 -0.499 RESID 84 (E): CB 28.122 28.122 33.470 -5.348 RESID 85 (E): N 123.904 123.904 126.172 -2.268 RESID 85 (E): HA 4.429 4.429 4.327 0.102 RESID 85 (E): CA 53.896 53.896 56.983 -3.087 RESID 85 (E): CB 28.642 28.642 30.022 -1.380 RESID 86 (Y): N 123.323 123.323 126.018 -2.695 RESID 86 (Y): HA 4.721 4.721 4.358 0.363 RESID 86 (Y): CA 53.909 53.909 59.908 -5.999 RESID 86 (Y): CB 36.596 36.596 39.019 -2.423 N HA C CA CB H RESID 3 (E): 1.548 0.371 ----- 2.522 0.453 ----- RESID 4 (T): 9.871 0.141 ----- -1.402 -3.537 ----- RESID 5 (P): ----- ----- ----- -3.274 -1.652 ----- RESID 6 (L): 6.626 -0.364 ----- -0.443 -0.880 ----- RESID 8 (T): 2.472 -0.067 ----- -2.881 -2.132 ----- RESID 9 (A): -1.285 -0.051 ----- -2.349 -4.272 ----- RESID 10 (R): 0.153 -0.026 ----- -2.105 -1.862 ----- RESID 11 (H): 0.285 -0.055 ----- -2.688 -3.775 ----- RESID 12 (M): -1.896 -0.248 ----- -1.104 -6.764 ----- RESID 13 (S): 1.592 0.044 ----- -2.861 -2.272 ----- RESID 14 (K): -1.222 0.077 ----- -2.611 -2.425 ----- RESID 15 (W): 1.393 -0.480 ----- -1.037 -2.432 ----- RESID 16 (E): -1.675 -1.060 ----- -3.531 -1.536 ----- RESID 17 (E): -1.056 -0.192 ----- -2.455 -2.778 ----- RESID 18 (I): -0.618 -0.066 ----- -2.671 -2.092 ----- RESID 19 (A): -0.093 -0.067 ----- -1.999 -3.169 ----- RESID 20 (V): -2.540 -0.176 ----- -1.987 -1.725 ----- RESID 21 (K): -0.130 0.035 ----- -2.801 1.344 ----- RESID 22 (E): 0.294 -0.025 ----- -3.248 -3.576 ----- RESID 23 (A): 2.469 -0.391 ----- -1.067 -2.930 ----- RESID 24 (K): -1.136 -0.318 ----- -1.865 -3.972 ----- RESID 25 (K): -3.678 -0.245 ----- -2.207 -1.915 ----- RESID 26 (R): -2.248 0.045 ----- -3.592 -2.440 ----- RESID 27 (Y): -0.019 0.214 ----- -2.868 -2.791 ----- RESID 28 (P): ----- 0.388 ----- -2.013 -2.178 ----- RESID 29 (L): -2.261 0.355 ----- -4.567 -2.909 ----- RESID 30 (A): 4.521 0.303 ----- -2.183 -1.300 ----- RESID 31 (Q): 2.993 -0.013 ----- -3.143 -3.928 ----- RESID 32 (V): 2.115 0.409 ----- -1.099 -4.226 ----- RESID 33 (L): 7.929 -0.510 ----- -1.247 -1.906 ----- RESID 34 (F): -4.546 -1.082 ----- -3.405 -2.666 ----- RESID 35 (K): -4.434 0.392 ----- -3.139 -0.735 ----- RESID 36 (Q): -2.140 0.437 ----- -1.691 -2.296 ----- RESID 37 (K): 5.099 -0.015 ----- -1.378 -1.704 ----- RESID 38 (V): 4.336 -0.108 ----- -2.228 -2.385 ----- RESID 39 (W): 0.659 0.049 ----- -3.587 -2.084 ----- RESID 40 (D): -1.878 0.502 ----- -2.827 -1.412 ----- RESID 41 (R): 0.137 0.100 ----- -1.804 -0.417 ----- RESID 42 (K): 7.376 0.229 ----- -0.866 -2.087 ----- RESID 43 (R): 4.776 0.008 ----- -2.516 -0.680 ----- RESID 44 (K): 0.885 -0.183 ----- -1.757 -2.624 ----- RESID 45 (D): -1.784 -0.020 ----- -3.078 -3.460 ----- RESID 46 (E): 0.249 -0.026 ----- -1.762 -3.737 ----- RESID 47 (A): 5.583 -0.245 ----- -2.545 -3.084 ----- RESID 48 (V): -3.777 0.528 ----- -4.596 -0.720 ----- RESID 49 (K): -0.418 0.590 ----- -2.785 ----- ----- RESID 50 (Q): -1.044 0.515 ----- -2.033 -8.096 ----- RESID 51 (Y): 7.219 0.182 ----- -2.397 -2.026 ----- RESID 52 (H): 1.296 0.015 ----- -2.283 -3.741 ----- RESID 53 (L): 1.381 0.636 ----- -3.628 -4.675 ----- RESID 54 (T): -1.003 0.116 ----- -2.662 -2.120 ----- RESID 55 (L): 2.764 0.206 ----- -2.887 -1.774 ----- RESID 56 (R): -2.521 0.673 ----- -2.803 -0.920 ----- RESID 57 (E): 0.176 0.330 ----- -3.525 -1.491 ----- RESID 58 (G): 2.638 ----- ----- -2.133 ----- ----- RESID 59 (S): 3.539 -0.229 ----- -2.144 -2.097 ----- RESID 60 (K): 2.359 -0.052 ----- -2.127 -4.074 ----- RESID 61 (E): 4.047 0.249 ----- -3.080 -3.162 ----- RESID 62 (F): 2.884 0.105 ----- -2.778 -3.827 ----- RESID 63 (G): -0.408 ----- ----- -2.160 ----- ----- RESID 64 (V): -0.914 0.443 ----- -2.725 -1.368 ----- RESID 65 (F): 0.431 0.706 ----- -2.841 -1.364 ----- RESID 66 (V): -0.245 1.089 ----- -4.709 0.176 ----- RESID 67 (T): 3.375 ----- ----- -4.297 -3.454 ----- RESID 68 (I): 0.993 0.257 ----- -2.308 -2.437 ----- RESID 69 (S): 0.284 0.429 ----- -3.692 -2.917 ----- RESID 70 (F): 2.079 0.002 ----- -1.936 -0.955 ----- RESID 71 (D): 1.276 0.010 ----- -3.205 -2.511 ----- RESID 72 (P): ----- -0.039 ----- -2.819 -2.284 ----- RESID 73 (Y): -0.650 0.358 ----- -2.976 -2.776 ----- RESID 74 (S): 2.542 -0.134 ----- -1.711 -1.173 ----- RESID 75 (Q): -3.068 -0.344 ----- -1.949 -3.588 ----- RESID 76 (K): -2.103 -0.367 ----- -0.483 -2.495 ----- RESID 77 (V): -1.846 -0.011 ----- -1.458 -1.774 ----- RESID 78 (N): -2.412 0.217 ----- -3.374 -2.011 ----- RESID 79 (K): -0.131 -0.157 ----- -1.740 -3.451 ----- RESID 80 (I): 3.661 0.152 ----- -2.001 -2.539 ----- RESID 81 (A): 3.112 0.250 ----- -2.690 -2.369 ----- RESID 82 (I): 3.200 0.661 ----- -2.328 -3.205 ----- RESID 83 (L): 5.016 0.102 ----- -2.966 -3.080 ----- RESID 84 (E): 3.075 0.022 ----- -0.499 -5.348 ----- RESID 85 (E): -2.268 0.102 ----- -3.087 -1.380 ----- RESID 86 (Y): -2.695 0.363 ----- -5.999 -2.423 ----- DATA CS_STAT_INFO N RMS: 3.087 ppm Count: 81 Average Difference: -0.875 +/- 2.979 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 79 Average Difference: -0.076 +/- 0.354 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.680 ppm Count: 84 Average Difference: 2.438 +/- 1.118 ppm DATA CS_STAT_INFO CB RMS: 2.840 ppm Count: 81 Average Difference: 2.470 +/- 1.411 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.598 120.598 120.040 0.558 RESID 2 (E): CA 53.965 53.965 55.635 -1.670 RESID 2 (E): CB 27.978 27.978 30.669 -2.692 RESID 3 (E): N 120.984 120.984 119.795 1.189 RESID 3 (E): HA 4.198 4.198 4.407 -0.209 RESID 3 (E): CA 60.035 60.035 57.232 2.803 RESID 3 (E): CB 30.268 30.268 30.311 -0.043 RESID 4 (T): N 117.936 117.936 107.674 10.262 RESID 4 (T): HA 4.665 4.665 4.500 0.165 RESID 4 (T): CA 57.307 57.307 58.938 -1.631 RESID 4 (T): CB 67.215 67.215 69.982 -2.767 RESID 5 (P): CA 60.740 60.740 63.853 -3.113 RESID 5 (P): CB 29.700 29.700 32.056 -2.356 RESID 6 (L): N 122.097 122.097 118.491 3.606 RESID 6 (L): HA 4.381 4.381 4.452 -0.071 RESID 6 (L): CA 53.015 53.015 54.069 -1.054 RESID 6 (L): CB 40.054 40.054 39.050 1.004 RESID 8 (T): N 116.987 116.987 113.045 3.942 RESID 8 (T): HA 4.348 4.348 4.469 -0.121 RESID 8 (T): CA 59.340 59.340 60.313 -0.973 RESID 8 (T): CB 67.234 67.234 70.509 -3.275 RESID 9 (A): N 125.944 125.944 122.381 3.563 RESID 9 (A): HA 4.374 4.374 4.283 0.091 RESID 9 (A): CA 50.009 50.009 52.998 -2.989 RESID 9 (A): CB 16.807 16.807 18.699 -1.892 RESID 10 (R): N 119.637 119.637 117.478 2.159 RESID 10 (R): HA 4.323 4.323 4.413 -0.090 RESID 10 (R): CA 53.532 53.532 56.171 -2.639 RESID 10 (R): CB 28.492 28.492 29.031 -0.539 RESID 11 (H): N 119.667 119.667 118.811 0.856 RESID 11 (H): HA 4.717 4.717 4.520 0.197 RESID 11 (H): CA 52.790 52.790 56.161 -3.372 RESID 11 (H): CB 27.033 27.033 30.433 -3.400 RESID 12 (M): N 122.280 122.280 122.813 -0.533 RESID 12 (M): HA 4.543 4.543 5.041 -0.498 RESID 12 (M): CA 53.058 53.058 54.471 -1.413 RESID 12 (M): CB 29.647 29.647 37.528 -7.881 RESID 13 (S): N 118.363 118.363 117.334 1.029 RESID 13 (S): HA 4.515 4.515 4.678 -0.163 RESID 13 (S): CA 55.083 55.083 57.934 -2.852 RESID 13 (S): CB 62.243 62.243 64.143 -1.900 RESID 14 (K): N 123.039 123.039 123.106 -0.067 RESID 14 (K): HA 3.926 3.926 3.882 0.044 RESID 14 (K): CA 55.880 55.880 58.294 -2.413 RESID 14 (K): CB 29.495 29.495 31.779 -2.284 RESID 15 (W): N 118.585 118.585 117.755 0.830 RESID 15 (W): HA 4.379 4.379 4.849 -0.470 RESID 15 (W): CA 55.569 55.569 57.326 -1.757 RESID 15 (W): CB 27.426 27.426 29.731 -2.305 RESID 16 (E): N 119.418 119.418 118.595 0.823 RESID 16 (E): HA 2.976 2.976 3.044 -0.068 RESID 16 (E): CA 56.540 56.540 58.445 -1.905 RESID 16 (E): CB 27.787 27.787 29.081 -1.294 RESID 17 (E): N 117.377 117.377 116.860 0.517 RESID 17 (E): HA 3.910 3.910 4.287 -0.377 RESID 17 (E): CA 56.898 56.898 58.373 -1.475 RESID 17 (E): CB 26.853 26.853 30.287 -3.434 RESID 18 (I): N 119.807 119.807 121.817 -2.010 RESID 18 (I): HA 3.668 3.668 3.970 -0.302 RESID 18 (I): CA 62.745 62.745 64.253 -1.508 RESID 18 (I): CB 35.663 35.663 37.901 -2.239 RESID 19 (A): N 121.744 121.744 123.600 -1.856 RESID 19 (A): HA 3.955 3.955 4.082 -0.127 RESID 19 (A): CA 53.443 53.443 55.809 -2.366 RESID 19 (A): CB 15.274 15.274 18.292 -3.018 RESID 20 (V): N 115.918 115.918 117.759 -1.841 RESID 20 (V): HA 3.399 3.399 3.466 -0.067 RESID 20 (V): CA 64.329 64.329 66.032 -1.704 RESID 20 (V): CB 29.404 29.404 31.449 -2.045 RESID 21 (K): N 119.785 119.785 119.424 0.361 RESID 21 (K): HA 3.921 3.921 3.925 -0.004 RESID 21 (K): CA 57.442 57.442 59.998 -2.556 RESID 21 (K): CB 33.512 33.512 32.159 1.353 RESID 22 (E): N 118.955 118.955 118.950 0.005 RESID 22 (E): HA 4.069 4.069 4.100 -0.031 RESID 22 (E): CA 56.261 56.261 59.510 -3.249 RESID 22 (E): CB 26.096 26.096 29.743 -3.647 RESID 23 (A): N 122.253 122.253 118.546 3.707 RESID 23 (A): HA 4.101 4.101 4.387 -0.286 RESID 23 (A): CA 53.226 53.226 54.093 -0.867 RESID 23 (A): CB 15.509 15.509 18.603 -3.094 RESID 24 (K): N 116.889 116.889 115.119 1.770 RESID 24 (K): HA 4.019 4.019 4.437 -0.418 RESID 24 (K): CA 55.745 55.745 57.751 -2.006 RESID 24 (K): CB 29.185 29.185 33.447 -4.262 RESID 25 (K): N 117.772 117.772 122.145 -4.373 RESID 25 (K): HA 4.023 4.023 4.126 -0.103 RESID 25 (K): CA 56.340 56.340 58.603 -2.263 RESID 25 (K): CB 30.202 30.202 31.903 -1.701 RESID 26 (R): N 117.176 117.176 118.612 -1.436 RESID 26 (R): HA 4.057 4.057 4.041 0.016 RESID 26 (R): CA 53.991 53.991 57.409 -3.418 RESID 26 (R): CB 28.034 28.034 30.530 -2.496 RESID 27 (Y): N 117.344 117.344 117.930 -0.586 RESID 27 (Y): HA 5.082 5.082 4.918 0.164 RESID 27 (Y): CA 52.558 52.558 55.575 -3.017 RESID 27 (Y): CB 35.987 35.987 38.924 -2.937 RESID 28 (P): HA 4.749 4.749 4.430 0.319 RESID 28 (P): CA 62.393 62.393 64.442 -2.049 RESID 28 (P): CB 29.855 29.855 32.178 -2.324 RESID 29 (L): N 117.758 117.758 119.273 -1.515 RESID 29 (L): HA 4.589 4.589 4.712 -0.123 RESID 29 (L): CA 51.574 51.574 54.296 -2.722 RESID 29 (L): CB 38.890 38.890 41.903 -3.013 RESID 30 (A): N 122.493 122.493 120.756 1.737 RESID 30 (A): HA 4.851 4.851 4.677 0.174 RESID 30 (A): CA 48.855 48.855 51.802 -2.947 RESID 30 (A): CB 19.668 19.668 21.573 -1.905 RESID 31 (Q): N 118.936 118.936 118.444 0.492 RESID 31 (Q): HA 4.639 4.639 4.797 -0.158 RESID 31 (Q): CA 51.271 51.271 53.984 -2.713 RESID 31 (Q): CB 28.843 28.843 32.323 -3.480 RESID 32 (V): N 123.815 123.815 123.564 0.251 RESID 32 (V): HA 4.665 4.665 4.497 0.168 RESID 32 (V): CA 60.265 60.265 61.410 -1.145 RESID 32 (V): CB 28.878 28.878 32.346 -3.468 RESID 33 (L): N 128.709 128.709 125.159 3.550 RESID 33 (L): HA 4.242 4.242 4.738 -0.496 RESID 33 (L): CA 53.383 53.383 54.234 -0.851 RESID 33 (L): CB 41.123 41.123 42.966 -1.843 RESID 34 (F): N 114.779 114.779 120.180 -5.401 RESID 34 (F): HA 3.906 3.906 4.576 -0.670 RESID 34 (F): CA 53.915 53.915 57.206 -3.291 RESID 34 (F): CB 40.653 40.653 41.434 -0.781 RESID 35 (K): N 120.077 120.077 121.412 -1.335 RESID 35 (K): HA 5.238 5.238 4.491 0.747 RESID 35 (K): CA 52.297 52.297 55.567 -3.270 RESID 35 (K): CB 32.998 32.998 32.912 0.086 RESID 36 (Q): N 119.491 119.491 122.992 -3.501 RESID 36 (Q): HA 5.236 5.236 4.467 0.769 RESID 36 (Q): CA 52.197 52.197 54.774 -2.577 RESID 36 (Q): CB 30.609 30.609 29.622 0.987 RESID 37 (K): N 128.471 128.471 120.014 8.457 RESID 37 (K): HA 4.795 4.795 4.522 0.273 RESID 37 (K): CA 54.661 54.661 56.322 -1.661 RESID 37 (K): CB 31.273 31.273 32.861 -1.588 RESID 38 (V): N 125.112 125.112 116.912 8.200 RESID 38 (V): HA 4.337 4.337 4.539 -0.202 RESID 38 (V): CA 60.252 60.252 59.787 0.465 RESID 38 (V): CB 30.720 30.720 33.890 -3.170 RESID 39 (W): N 123.085 123.085 122.262 0.823 RESID 39 (W): HA 4.849 4.849 4.481 0.368 RESID 39 (W): CA 54.206 54.206 58.313 -4.107 RESID 39 (W): CB 30.461 30.461 30.083 0.378 RESID 40 (D): N 123.000 123.000 127.437 -4.437 RESID 40 (D): HA 5.128 5.128 4.645 0.483 RESID 40 (D): CA 51.105 51.105 53.200 -2.095 RESID 40 (D): CB 41.077 41.077 42.270 -1.194 RESID 41 (R): N 123.259 123.259 124.459 -1.200 RESID 41 (R): HA 4.548 4.548 4.216 0.332 RESID 41 (R): CA 52.623 52.623 54.691 -2.068 RESID 41 (R): CB 31.417 31.417 33.549 -2.132 RESID 42 (K): N 124.798 124.798 123.266 1.532 RESID 42 (K): HA 4.688 4.688 4.405 0.283 RESID 42 (K): CA 53.773 53.773 54.721 -0.949 RESID 42 (K): CB 31.787 31.787 34.303 -2.516 RESID 43 (R): N 124.461 124.461 124.835 -0.374 RESID 43 (R): HA 4.649 4.649 4.654 -0.005 RESID 43 (R): CA 52.179 52.179 55.587 -3.409 RESID 43 (R): CB 30.149 30.149 31.322 -1.173 RESID 44 (K): N 121.297 121.297 119.172 2.125 RESID 44 (K): HA 4.023 4.023 4.093 -0.070 RESID 44 (K): CA 56.636 56.636 58.684 -2.047 RESID 44 (K): CB 30.112 30.112 32.804 -2.692 RESID 45 (D): N 115.145 115.145 112.159 2.986 RESID 45 (D): HA 4.750 4.750 4.769 -0.019 RESID 45 (D): CA 51.100 51.100 53.393 -2.293 RESID 45 (D): CB 38.693 38.693 41.538 -2.845 RESID 46 (E): N 118.274 118.274 117.610 0.664 RESID 46 (E): HA 4.467 4.467 4.668 -0.201 RESID 46 (E): CA 53.722 53.722 55.198 -1.476 RESID 46 (E): CB 30.070 30.070 33.523 -3.453 RESID 47 (A): N 127.506 127.506 120.819 6.687 RESID 47 (A): HA 4.694 4.694 4.428 0.266 RESID 47 (A): CA 48.108 48.108 50.676 -2.568 RESID 47 (A): CB 18.842 18.842 21.858 -3.016 RESID 48 (V): N 118.088 118.088 115.313 2.775 RESID 48 (V): HA 5.345 5.345 4.664 0.681 RESID 48 (V): CA 57.625 57.625 60.829 -3.204 RESID 48 (V): CB 33.496 33.496 34.561 -1.065 RESID 49 (K): N 124.725 124.725 126.207 -1.482 RESID 49 (K): HA 5.357 5.357 4.680 0.677 RESID 49 (K): CA 52.039 52.039 55.838 -3.799 RESID 50 (Q): N 121.028 121.028 120.529 0.499 RESID 50 (Q): HA 4.986 4.986 4.108 0.878 RESID 50 (Q): CA 52.113 52.113 57.363 -5.250 RESID 50 (Q): CB 23.684 23.684 29.641 -5.957 RESID 51 (Y): N 124.549 124.549 114.786 9.763 RESID 51 (Y): HA 5.218 5.218 4.836 0.382 RESID 51 (Y): CA 54.550 54.550 57.096 -2.546 RESID 51 (Y): CB 40.280 40.280 42.405 -2.125 RESID 52 (H): N 121.301 121.301 120.014 1.287 RESID 52 (H): HA 5.219 5.219 5.381 -0.162 RESID 52 (H): CA 51.708 51.708 54.467 -2.759 RESID 52 (H): CB 28.907 28.907 31.893 -2.986 RESID 53 (L): N 127.743 127.743 124.946 2.797 RESID 53 (L): HA 5.208 5.208 4.832 0.376 RESID 53 (L): CA 50.887 50.887 53.551 -2.664 RESID 53 (L): CB 42.084 42.084 45.692 -3.608 RESID 54 (T): N 117.996 117.996 114.899 3.097 RESID 54 (T): HA 4.600 4.600 4.396 0.204 RESID 54 (T): CA 59.774 59.774 60.402 -0.628 RESID 54 (T): CB 67.153 67.153 70.383 -3.230 RESID 55 (L): N 129.329 129.329 124.131 5.198 RESID 55 (L): HA 5.074 5.074 4.478 0.596 RESID 55 (L): CA 50.769 50.769 53.075 -2.307 RESID 55 (L): CB 42.090 42.090 42.963 -0.873 RESID 56 (R): N 117.231 117.231 120.660 -3.429 RESID 56 (R): HA 5.357 5.357 4.728 0.629 RESID 56 (R): CA 51.875 51.875 54.539 -2.664 RESID 56 (R): CB 31.945 31.945 32.627 -0.682 RESID 57 (E): N 128.411 128.411 127.575 0.836 RESID 57 (E): HA 4.691 4.691 4.507 0.184 RESID 57 (E): CA 52.864 52.864 54.816 -1.952 RESID 57 (E): CB 29.942 29.942 30.690 -0.748 RESID 58 (G): N 118.265 118.265 116.479 1.786 RESID 58 (G): CA 44.943 44.943 47.150 -2.207 RESID 59 (S): N 122.061 122.061 119.880 2.181 RESID 59 (S): HA 4.567 4.567 4.615 -0.048 RESID 59 (S): CA 55.730 55.730 57.934 -2.204 RESID 59 (S): CB 61.262 61.262 63.392 -2.130 RESID 60 (K): N 124.154 124.154 121.790 2.364 RESID 60 (K): HA 4.620 4.620 4.661 -0.041 RESID 60 (K): CA 53.444 53.444 55.464 -2.020 RESID 60 (K): CB 32.144 32.144 35.944 -3.800 RESID 61 (E): N 125.701 125.701 121.675 4.026 RESID 61 (E): HA 5.514 5.514 5.273 0.241 RESID 61 (E): CA 52.106 52.106 55.026 -2.920 RESID 61 (E): CB 29.540 29.540 32.780 -3.240 RESID 62 (F): N 121.360 121.360 118.738 2.622 RESID 62 (F): HA 5.046 5.046 4.979 0.067 RESID 62 (F): CA 53.363 53.363 55.696 -2.333 RESID 62 (F): CB 37.799 37.799 41.298 -3.499 RESID 63 (G): N 107.546 107.546 110.817 -3.271 RESID 63 (G): CA 41.632 41.632 45.321 -3.689 RESID 64 (V): N 115.031 115.031 118.375 -3.344 RESID 64 (V): HA 5.020 5.020 4.563 0.457 RESID 64 (V): CA 57.030 57.030 60.012 -2.982 RESID 64 (V): CB 34.152 34.152 35.393 -1.241 RESID 65 (F): N 122.208 122.208 118.364 3.844 RESID 65 (F): HA 5.632 5.632 5.563 0.069 RESID 65 (F): CA 54.000 54.000 56.361 -2.361 RESID 65 (F): CB 39.295 39.295 43.594 -4.299 RESID 66 (V): N 123.832 123.832 118.092 5.740 RESID 66 (V): HA 5.157 5.157 4.580 0.577 RESID 66 (V): CA 58.634 58.634 61.692 -3.058 RESID 66 (V): CB 32.312 32.312 35.282 -2.970 RESID 67 (T): N 125.293 125.293 121.983 3.310 RESID 67 (T): CA 57.150 57.150 61.011 -3.861 RESID 67 (T): CB 67.050 67.050 69.052 -2.002 RESID 68 (I): N 128.624 128.624 126.598 2.026 RESID 68 (I): HA 4.863 4.863 4.121 0.742 RESID 68 (I): CA 58.233 58.233 62.070 -3.837 RESID 68 (I): CB 39.314 39.314 38.066 1.248 RESID 69 (S): N 122.023 122.023 121.907 0.116 RESID 69 (S): HA 5.804 5.804 5.187 0.617 RESID 69 (S): CA 53.530 53.530 57.056 -3.526 RESID 69 (S): CB 61.921 61.921 64.656 -2.735 RESID 70 (F): N 123.800 123.800 122.706 1.094 RESID 70 (F): HA 5.377 5.377 5.295 0.082 RESID 70 (F): CA 53.143 53.143 54.577 -1.434 RESID 70 (F): CB 40.368 40.368 41.104 -0.736 RESID 71 (D): N 121.547 121.547 118.890 2.657 RESID 71 (D): HA 5.099 5.099 5.133 -0.034 RESID 71 (D): CA 48.222 48.222 50.528 -2.306 RESID 71 (D): CB 40.845 40.845 44.190 -3.345 RESID 72 (P): HA 4.365 4.365 4.441 -0.076 RESID 72 (P): CA 61.599 61.599 64.177 -2.578 RESID 72 (P): CB 29.666 29.666 32.170 -2.504 RESID 73 (Y): N 118.085 118.085 119.586 -1.501 RESID 73 (Y): HA 4.626 4.626 4.298 0.328 RESID 73 (Y): CA 57.330 57.330 60.522 -3.192 RESID 73 (Y): CB 35.580 35.580 38.503 -2.923 RESID 74 (S): N 113.942 113.942 111.089 2.853 RESID 74 (S): HA 4.506 4.506 4.649 -0.143 RESID 74 (S): CA 56.253 56.253 58.064 -1.811 RESID 74 (S): CB 62.670 62.670 63.717 -1.047 RESID 75 (Q): N 115.717 115.717 118.227 -2.510 RESID 75 (Q): HA 4.244 4.244 4.557 -0.313 RESID 75 (Q): CA 55.572 55.572 57.322 -1.750 RESID 75 (Q): CB 23.623 23.623 27.186 -3.563 RESID 76 (K): N 119.205 119.205 119.380 -0.175 RESID 76 (K): HA 4.444 4.444 4.470 -0.026 RESID 76 (K): CA 54.013 54.013 55.464 -1.451 RESID 76 (K): CB 31.375 31.375 32.784 -1.409 RESID 77 (V): N 125.587 125.587 125.145 0.442 RESID 77 (V): HA 4.004 4.004 3.935 0.069 RESID 77 (V): CA 61.558 61.558 63.041 -1.483 RESID 77 (V): CB 30.401 30.401 32.818 -2.417 RESID 78 (N): N 126.604 126.604 127.865 -1.261 RESID 78 (N): HA 4.950 4.950 4.617 0.333 RESID 78 (N): CA 51.577 51.577 55.429 -3.852 RESID 78 (N): CB 37.361 37.361 39.193 -1.832 RESID 79 (K): N 118.463 118.463 116.814 1.649 RESID 79 (K): HA 4.618 4.618 4.673 -0.055 RESID 79 (K): CA 53.572 53.572 55.265 -1.693 RESID 79 (K): CB 33.529 33.529 36.750 -3.221 RESID 80 (I): N 123.294 123.294 120.259 3.035 RESID 80 (I): HA 5.071 5.071 4.678 0.393 RESID 80 (I): CA 57.696 57.696 60.691 -2.995 RESID 80 (I): CB 38.260 38.260 40.707 -2.447 RESID 81 (A): N 130.466 130.466 130.153 0.313 RESID 81 (A): HA 5.036 5.036 4.770 0.266 RESID 81 (A): CA 48.222 48.222 50.720 -2.498 RESID 81 (A): CB 20.074 20.074 22.483 -2.409 RESID 82 (I): N 122.249 122.249 118.919 3.330 RESID 82 (I): HA 5.242 5.242 4.618 0.624 RESID 82 (I): CA 57.675 57.675 60.418 -2.743 RESID 82 (I): CB 37.792 37.792 41.912 -4.120 RESID 83 (L): N 129.605 129.605 123.734 5.871 RESID 83 (L): HA 4.954 4.954 4.986 -0.032 RESID 83 (L): CA 51.332 51.332 53.868 -2.536 RESID 83 (L): CB 43.475 43.475 46.447 -2.972 RESID 84 (E): N 125.594 125.594 120.556 5.038 RESID 84 (E): HA 4.712 4.712 4.797 -0.085 RESID 84 (E): CA 54.390 54.390 55.097 -0.707 RESID 84 (E): CB 28.122 28.122 33.178 -5.056 RESID 85 (E): N 123.904 123.904 124.474 -0.570 RESID 85 (E): HA 4.429 4.429 4.379 0.050 RESID 85 (E): CA 53.896 53.896 56.310 -2.414 RESID 85 (E): CB 28.642 28.642 31.219 -2.577 RESID 86 (Y): N 123.323 123.323 117.809 5.514 RESID 86 (Y): HA 4.721 4.721 4.750 -0.029 RESID 86 (Y): CA 53.909 53.909 57.391 -3.482 RESID 86 (Y): CB 36.596 36.596 40.466 -3.870 N HA C CA CB H RESID 3 (E): 1.189 -0.209 ----- 2.803 -0.043 ----- RESID 4 (T): 10.262 0.165 ----- -1.631 -2.767 ----- RESID 5 (P): ----- ----- ----- -3.113 -2.356 ----- RESID 6 (L): 3.606 -0.071 ----- -1.054 1.004 ----- RESID 8 (T): 3.942 -0.121 ----- -0.973 -3.275 ----- RESID 9 (A): 3.563 0.091 ----- -2.989 -1.892 ----- RESID 10 (R): 2.159 -0.090 ----- -2.639 -0.539 ----- RESID 11 (H): 0.856 0.197 ----- -3.372 -3.400 ----- RESID 12 (M): -0.533 -0.498 ----- -1.413 -7.881 ----- RESID 13 (S): 1.029 -0.163 ----- -2.852 -1.900 ----- RESID 14 (K): -0.067 0.044 ----- -2.413 -2.284 ----- RESID 15 (W): 0.830 -0.470 ----- -1.757 -2.305 ----- RESID 16 (E): 0.823 -0.068 ----- -1.905 -1.294 ----- RESID 17 (E): 0.517 -0.377 ----- -1.475 -3.434 ----- RESID 18 (I): -2.010 -0.302 ----- -1.508 -2.239 ----- RESID 19 (A): -1.856 -0.127 ----- -2.366 -3.018 ----- RESID 20 (V): -1.841 -0.067 ----- -1.704 -2.045 ----- RESID 21 (K): 0.361 -0.004 ----- -2.556 1.353 ----- RESID 22 (E): 0.005 -0.031 ----- -3.249 -3.647 ----- RESID 23 (A): 3.707 -0.286 ----- -0.867 -3.094 ----- RESID 24 (K): 1.770 -0.418 ----- -2.006 -4.262 ----- RESID 25 (K): -4.373 -0.103 ----- -2.263 -1.701 ----- RESID 26 (R): -1.436 0.016 ----- -3.418 -2.496 ----- RESID 27 (Y): -0.586 0.164 ----- -3.017 -2.937 ----- RESID 28 (P): ----- 0.319 ----- -2.049 -2.324 ----- RESID 29 (L): -1.515 -0.123 ----- -2.722 -3.013 ----- RESID 30 (A): 1.737 0.174 ----- -2.947 -1.905 ----- RESID 31 (Q): 0.492 -0.158 ----- -2.713 -3.480 ----- RESID 32 (V): 0.251 0.168 ----- -1.145 -3.468 ----- RESID 33 (L): 3.550 -0.496 ----- -0.851 -1.843 ----- RESID 34 (F): -5.401 -0.670 ----- -3.291 -0.781 ----- RESID 35 (K): -1.335 0.747 ----- -3.270 0.086 ----- RESID 36 (Q): -3.501 0.769 ----- -2.577 0.987 ----- RESID 37 (K): 8.457 0.273 ----- -1.661 -1.588 ----- RESID 38 (V): 8.200 -0.202 ----- 0.465 -3.170 ----- RESID 39 (W): 0.823 0.368 ----- -4.107 0.378 ----- RESID 40 (D): -4.437 0.483 ----- -2.095 -1.194 ----- RESID 41 (R): -1.200 0.332 ----- -2.068 -2.132 ----- RESID 42 (K): 1.532 0.283 ----- -0.949 -2.516 ----- RESID 43 (R): -0.374 -0.005 ----- -3.409 -1.173 ----- RESID 44 (K): 2.125 -0.070 ----- -2.047 -2.692 ----- RESID 45 (D): 2.986 -0.019 ----- -2.293 -2.845 ----- RESID 46 (E): 0.664 -0.201 ----- -1.476 -3.453 ----- RESID 47 (A): 6.687 0.266 ----- -2.568 -3.016 ----- RESID 48 (V): 2.775 0.681 ----- -3.204 -1.065 ----- RESID 49 (K): -1.482 0.677 ----- -3.799 ----- ----- RESID 50 (Q): 0.499 0.878 ----- -5.250 -5.957 ----- RESID 51 (Y): 9.763 0.382 ----- -2.546 -2.125 ----- RESID 52 (H): 1.287 -0.162 ----- -2.759 -2.986 ----- RESID 53 (L): 2.797 0.376 ----- -2.664 -3.608 ----- RESID 54 (T): 3.097 0.204 ----- -0.628 -3.230 ----- RESID 55 (L): 5.198 0.596 ----- -2.307 -0.873 ----- RESID 56 (R): -3.429 0.629 ----- -2.664 -0.682 ----- RESID 57 (E): 0.836 0.184 ----- -1.952 -0.748 ----- RESID 58 (G): 1.786 ----- ----- -2.207 ----- ----- RESID 59 (S): 2.181 -0.048 ----- -2.204 -2.130 ----- RESID 60 (K): 2.364 -0.041 ----- -2.020 -3.800 ----- RESID 61 (E): 4.026 0.241 ----- -2.920 -3.240 ----- RESID 62 (F): 2.622 0.067 ----- -2.333 -3.499 ----- RESID 63 (G): -3.271 ----- ----- -3.689 ----- ----- RESID 64 (V): -3.344 0.457 ----- -2.982 -1.241 ----- RESID 65 (F): 3.844 0.069 ----- -2.361 -4.299 ----- RESID 66 (V): 5.740 0.577 ----- -3.058 -2.970 ----- RESID 67 (T): 3.310 ----- ----- -3.861 -2.002 ----- RESID 68 (I): 2.026 0.742 ----- -3.837 1.248 ----- RESID 69 (S): 0.116 0.617 ----- -3.526 -2.735 ----- RESID 70 (F): 1.094 0.082 ----- -1.434 -0.736 ----- RESID 71 (D): 2.657 -0.034 ----- -2.306 -3.345 ----- RESID 72 (P): ----- -0.076 ----- -2.578 -2.504 ----- RESID 73 (Y): -1.501 0.328 ----- -3.192 -2.923 ----- RESID 74 (S): 2.853 -0.143 ----- -1.811 -1.047 ----- RESID 75 (Q): -2.510 -0.313 ----- -1.750 -3.563 ----- RESID 76 (K): -0.175 -0.026 ----- -1.451 -1.409 ----- RESID 77 (V): 0.442 0.069 ----- -1.483 -2.417 ----- RESID 78 (N): -1.261 0.333 ----- -3.852 -1.832 ----- RESID 79 (K): 1.649 -0.055 ----- -1.693 -3.221 ----- RESID 80 (I): 3.035 0.393 ----- -2.995 -2.447 ----- RESID 81 (A): 0.313 0.266 ----- -2.498 -2.409 ----- RESID 82 (I): 3.330 0.624 ----- -2.743 -4.120 ----- RESID 83 (L): 5.871 -0.032 ----- -2.536 -2.972 ----- RESID 84 (E): 5.038 -0.085 ----- -0.707 -5.056 ----- RESID 85 (E): -0.570 0.050 ----- -2.414 -2.577 ----- RESID 86 (Y): 5.514 -0.029 ----- -3.482 -3.870 ----- DATA CS_STAT_INFO N RMS: 3.361 ppm Count: 81 Average Difference: -1.367 +/- 3.089 ppm DATA CS_STAT_INFO HA RMS: 0.345 ppm Count: 79 Average Difference: -0.101 +/- 0.332 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.560 ppm Count: 84 Average Difference: 2.320 +/- 1.088 ppm DATA CS_STAT_INFO CB RMS: 2.793 ppm Count: 81 Average Difference: 2.354 +/- 1.512 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.598 120.598 119.746 0.852 RESID 2 (E): CA 53.965 53.965 55.787 -1.822 RESID 2 (E): CB 27.978 27.978 31.697 -3.719 RESID 3 (E): N 120.984 120.984 119.212 1.772 RESID 3 (E): HA 4.198 4.198 4.201 -0.003 RESID 3 (E): CA 60.035 60.035 57.239 2.796 RESID 3 (E): CB 30.268 30.268 30.289 -0.021 RESID 4 (T): N 117.936 117.936 107.249 10.687 RESID 4 (T): HA 4.665 4.665 4.353 0.312 RESID 4 (T): CA 57.307 57.307 58.523 -1.216 RESID 4 (T): CB 67.215 67.215 70.559 -3.344 RESID 5 (P): CA 60.740 60.740 63.519 -2.779 RESID 5 (P): CB 29.700 29.700 31.962 -2.262 RESID 6 (L): N 122.097 122.097 121.952 0.145 RESID 6 (L): HA 4.381 4.381 4.408 -0.027 RESID 6 (L): CA 53.015 53.015 54.396 -1.381 RESID 6 (L): CB 40.054 40.054 39.986 0.069 RESID 8 (T): N 116.987 116.987 116.722 0.265 RESID 8 (T): HA 4.348 4.348 4.374 -0.026 RESID 8 (T): CA 59.340 59.340 61.444 -2.104 RESID 8 (T): CB 67.234 67.234 72.116 -4.882 RESID 9 (A): N 125.944 125.944 127.060 -1.116 RESID 9 (A): HA 4.374 4.374 4.272 0.102 RESID 9 (A): CA 50.009 50.009 52.522 -2.513 RESID 9 (A): CB 16.807 16.807 18.573 -1.766 RESID 10 (R): N 119.637 119.637 122.206 -2.569 RESID 10 (R): HA 4.323 4.323 4.555 -0.232 RESID 10 (R): CA 53.532 53.532 55.090 -1.558 RESID 10 (R): CB 28.492 28.492 32.523 -4.031 RESID 11 (H): N 119.667 119.667 120.315 -0.648 RESID 11 (H): HA 4.717 4.717 4.501 0.216 RESID 11 (H): CA 52.790 52.790 56.709 -3.919 RESID 11 (H): CB 27.033 27.033 30.488 -3.455 RESID 12 (M): N 122.280 122.280 120.594 1.686 RESID 12 (M): HA 4.543 4.543 4.591 -0.048 RESID 12 (M): CA 53.058 53.058 54.339 -1.281 RESID 12 (M): CB 29.647 29.647 33.608 -3.961 RESID 13 (S): N 118.363 118.363 115.374 2.989 RESID 13 (S): HA 4.515 4.515 4.576 -0.061 RESID 13 (S): CA 55.083 55.083 58.141 -3.058 RESID 13 (S): CB 62.243 62.243 64.288 -2.045 RESID 14 (K): N 123.039 123.039 125.724 -2.685 RESID 14 (K): HA 3.926 3.926 3.926 0.000 RESID 14 (K): CA 55.880 55.880 58.612 -2.732 RESID 14 (K): CB 29.495 29.495 32.054 -2.559 RESID 15 (W): N 118.585 118.585 116.970 1.615 RESID 15 (W): HA 4.379 4.379 4.764 -0.385 RESID 15 (W): CA 55.569 55.569 56.403 -0.834 RESID 15 (W): CB 27.426 27.426 29.960 -2.534 RESID 16 (E): N 119.418 119.418 121.253 -1.835 RESID 16 (E): HA 2.976 2.976 3.359 -0.383 RESID 16 (E): CA 56.540 56.540 60.335 -3.795 RESID 16 (E): CB 27.787 27.787 29.257 -1.470 RESID 17 (E): N 117.377 117.377 116.296 1.081 RESID 17 (E): HA 3.910 3.910 4.136 -0.226 RESID 17 (E): CA 56.898 56.898 58.191 -1.293 RESID 17 (E): CB 26.853 26.853 29.361 -2.508 RESID 18 (I): N 119.807 119.807 119.078 0.729 RESID 18 (I): HA 3.668 3.668 3.991 -0.323 RESID 18 (I): CA 62.745 62.745 63.824 -1.079 RESID 18 (I): CB 35.663 35.663 38.801 -3.138 RESID 19 (A): N 121.744 121.744 124.013 -2.269 RESID 19 (A): HA 3.955 3.955 3.989 -0.034 RESID 19 (A): CA 53.443 53.443 55.371 -1.928 RESID 19 (A): CB 15.274 15.274 18.203 -2.929 RESID 20 (V): N 115.918 115.918 116.304 -0.386 RESID 20 (V): HA 3.399 3.399 3.673 -0.274 RESID 20 (V): CA 64.329 64.329 66.319 -1.990 RESID 20 (V): CB 29.404 29.404 31.428 -2.024 RESID 21 (K): N 119.785 119.785 117.948 1.837 RESID 21 (K): HA 3.921 3.921 4.117 -0.196 RESID 21 (K): CA 57.442 57.442 59.010 -1.568 RESID 21 (K): CB 33.512 33.512 32.189 1.323 RESID 22 (E): N 118.955 118.955 120.645 -1.690 RESID 22 (E): HA 4.069 4.069 4.103 -0.034 RESID 22 (E): CA 56.261 56.261 59.148 -2.887 RESID 22 (E): CB 26.096 26.096 29.354 -3.258 RESID 23 (A): N 122.253 122.253 118.441 3.812 RESID 23 (A): HA 4.101 4.101 4.301 -0.200 RESID 23 (A): CA 53.226 53.226 53.849 -0.623 RESID 23 (A): CB 15.509 15.509 18.497 -2.988 RESID 24 (K): N 116.889 116.889 115.500 1.389 RESID 24 (K): HA 4.019 4.019 4.382 -0.363 RESID 24 (K): CA 55.745 55.745 57.915 -2.170 RESID 24 (K): CB 29.185 29.185 33.371 -4.186 RESID 25 (K): N 117.772 117.772 121.261 -3.489 RESID 25 (K): HA 4.023 4.023 4.202 -0.179 RESID 25 (K): CA 56.340 56.340 58.892 -2.552 RESID 25 (K): CB 30.202 30.202 32.346 -2.144 RESID 26 (R): N 117.176 117.176 119.347 -2.171 RESID 26 (R): HA 4.057 4.057 4.112 -0.055 RESID 26 (R): CA 53.991 53.991 57.170 -3.179 RESID 26 (R): CB 28.034 28.034 30.501 -2.467 RESID 27 (Y): N 117.344 117.344 118.251 -0.907 RESID 27 (Y): HA 5.082 5.082 4.880 0.202 RESID 27 (Y): CA 52.558 52.558 55.651 -3.093 RESID 27 (Y): CB 35.987 35.987 39.425 -3.438 RESID 28 (P): HA 4.749 4.749 4.461 0.288 RESID 28 (P): CA 62.393 62.393 64.211 -1.818 RESID 28 (P): CB 29.855 29.855 32.303 -2.448 RESID 29 (L): N 117.758 117.758 119.832 -2.074 RESID 29 (L): HA 4.589 4.589 4.821 -0.232 RESID 29 (L): CA 51.574 51.574 54.422 -2.848 RESID 29 (L): CB 38.890 38.890 40.888 -1.998 RESID 30 (A): N 122.493 122.493 120.828 1.665 RESID 30 (A): HA 4.851 4.851 4.729 0.122 RESID 30 (A): CA 48.855 48.855 51.796 -2.941 RESID 30 (A): CB 19.668 19.668 21.829 -2.161 RESID 31 (Q): N 118.936 118.936 118.105 0.831 RESID 31 (Q): HA 4.639 4.639 4.716 -0.077 RESID 31 (Q): CA 51.271 51.271 54.329 -3.058 RESID 31 (Q): CB 28.843 28.843 31.704 -2.861 RESID 32 (V): N 123.815 123.815 122.768 1.047 RESID 32 (V): HA 4.665 4.665 4.194 0.471 RESID 32 (V): CA 60.265 60.265 61.792 -1.528 RESID 32 (V): CB 28.878 28.878 33.047 -4.169 RESID 33 (L): N 128.709 128.709 123.626 5.083 RESID 33 (L): HA 4.242 4.242 4.730 -0.488 RESID 33 (L): CA 53.383 53.383 54.584 -1.201 RESID 33 (L): CB 41.123 41.123 42.773 -1.650 RESID 34 (F): N 114.779 114.779 119.227 -4.448 RESID 34 (F): HA 3.906 3.906 4.571 -0.665 RESID 34 (F): CA 53.915 53.915 57.470 -3.555 RESID 34 (F): CB 40.653 40.653 43.777 -3.124 RESID 35 (K): N 120.077 120.077 120.519 -0.442 RESID 35 (K): HA 5.238 5.238 4.646 0.592 RESID 35 (K): CA 52.297 52.297 55.936 -3.639 RESID 35 (K): CB 32.998 32.998 33.390 -0.392 RESID 36 (Q): N 119.491 119.491 121.072 -1.581 RESID 36 (Q): HA 5.236 5.236 4.926 0.310 RESID 36 (Q): CA 52.197 52.197 55.138 -2.941 RESID 36 (Q): CB 30.609 30.609 33.970 -3.361 RESID 37 (K): N 128.471 128.471 122.731 5.740 RESID 37 (K): HA 4.795 4.795 4.522 0.273 RESID 37 (K): CA 54.661 54.661 55.883 -1.222 RESID 37 (K): CB 31.273 31.273 33.365 -2.092 RESID 38 (V): N 125.112 125.112 120.010 5.102 RESID 38 (V): HA 4.337 4.337 4.421 -0.084 RESID 38 (V): CA 60.252 60.252 62.514 -2.262 RESID 38 (V): CB 30.720 30.720 31.859 -1.139 RESID 39 (W): N 123.085 123.085 123.027 0.058 RESID 39 (W): HA 4.849 4.849 4.744 0.105 RESID 39 (W): CA 54.206 54.206 57.267 -3.061 RESID 39 (W): CB 30.461 30.461 32.514 -2.053 RESID 40 (D): N 123.000 123.000 122.270 0.730 RESID 40 (D): HA 5.128 5.128 4.649 0.479 RESID 40 (D): CA 51.105 51.105 53.690 -2.585 RESID 40 (D): CB 41.077 41.077 41.960 -0.883 RESID 41 (R): N 123.259 123.259 121.369 1.890 RESID 41 (R): HA 4.548 4.548 4.378 0.170 RESID 41 (R): CA 52.623 52.623 54.575 -1.952 RESID 41 (R): CB 31.417 31.417 33.061 -1.644 RESID 42 (K): N 124.798 124.798 120.354 4.444 RESID 42 (K): HA 4.688 4.688 4.415 0.273 RESID 42 (K): CA 53.773 53.773 55.028 -1.255 RESID 42 (K): CB 31.787 31.787 35.525 -3.738 RESID 43 (R): N 124.461 124.461 119.731 4.730 RESID 43 (R): HA 4.649 4.649 4.710 -0.061 RESID 43 (R): CA 52.179 52.179 55.126 -2.947 RESID 43 (R): CB 30.149 30.149 32.369 -2.220 RESID 44 (K): N 121.297 121.297 120.881 0.416 RESID 44 (K): HA 4.023 4.023 4.081 -0.058 RESID 44 (K): CA 56.636 56.636 58.843 -2.207 RESID 44 (K): CB 30.112 30.112 32.505 -2.393 RESID 45 (D): N 115.145 115.145 113.689 1.456 RESID 45 (D): HA 4.750 4.750 4.758 -0.008 RESID 45 (D): CA 51.100 51.100 53.217 -2.117 RESID 45 (D): CB 38.693 38.693 41.199 -2.506 RESID 46 (E): N 118.274 118.274 117.583 0.691 RESID 46 (E): HA 4.467 4.467 4.442 0.025 RESID 46 (E): CA 53.722 53.722 55.026 -1.304 RESID 46 (E): CB 30.070 30.070 33.245 -3.175 RESID 47 (A): N 127.506 127.506 121.590 5.916 RESID 47 (A): HA 4.694 4.694 5.080 -0.386 RESID 47 (A): CA 48.108 48.108 50.055 -1.947 RESID 47 (A): CB 18.842 18.842 22.169 -3.326 RESID 48 (V): N 118.088 118.088 113.609 4.479 RESID 48 (V): HA 5.345 5.345 4.988 0.357 RESID 48 (V): CA 57.625 57.625 61.778 -4.153 RESID 48 (V): CB 33.496 33.496 35.732 -2.236 RESID 49 (K): N 124.725 124.725 124.808 -0.083 RESID 49 (K): HA 5.357 5.357 4.991 0.366 RESID 49 (K): CA 52.039 52.039 55.862 -3.823 RESID 50 (Q): N 121.028 121.028 121.099 -0.071 RESID 50 (Q): HA 4.986 4.986 4.725 0.261 RESID 50 (Q): CA 52.113 52.113 55.356 -3.243 RESID 50 (Q): CB 23.684 23.684 29.453 -5.769 RESID 51 (Y): N 124.549 124.549 119.305 5.244 RESID 51 (Y): HA 5.218 5.218 4.830 0.388 RESID 51 (Y): CA 54.550 54.550 57.110 -2.560 RESID 51 (Y): CB 40.280 40.280 42.498 -2.217 RESID 52 (H): N 121.301 121.301 121.208 0.093 RESID 52 (H): HA 5.219 5.219 5.058 0.161 RESID 52 (H): CA 51.708 51.708 54.577 -2.869 RESID 52 (H): CB 28.907 28.907 31.680 -2.773 RESID 53 (L): N 127.743 127.743 126.740 1.003 RESID 53 (L): HA 5.208 5.208 4.651 0.557 RESID 53 (L): CA 50.887 50.887 53.328 -2.441 RESID 53 (L): CB 42.084 42.084 44.572 -2.488 RESID 54 (T): N 117.996 117.996 117.693 0.303 RESID 54 (T): HA 4.600 4.600 4.528 0.072 RESID 54 (T): CA 59.774 59.774 61.884 -2.110 RESID 54 (T): CB 67.153 67.153 69.903 -2.750 RESID 55 (L): N 129.329 129.329 126.245 3.084 RESID 55 (L): HA 5.074 5.074 5.038 0.036 RESID 55 (L): CA 50.769 50.769 53.119 -2.350 RESID 55 (L): CB 42.090 42.090 43.079 -0.989 RESID 56 (R): N 117.231 117.231 120.104 -2.873 RESID 56 (R): HA 5.357 5.357 5.014 0.343 RESID 56 (R): CA 51.875 51.875 54.621 -2.746 RESID 56 (R): CB 31.945 31.945 34.040 -2.095 RESID 57 (E): N 128.411 128.411 126.454 1.957 RESID 57 (E): HA 4.691 4.691 4.827 -0.136 RESID 57 (E): CA 52.864 52.864 55.445 -2.581 RESID 57 (E): CB 29.942 29.942 33.032 -3.090 RESID 58 (G): N 118.265 118.265 117.348 0.917 RESID 58 (G): CA 44.943 44.943 47.010 -2.067 RESID 59 (S): N 122.061 122.061 117.747 4.314 RESID 59 (S): HA 4.567 4.567 4.650 -0.083 RESID 59 (S): CA 55.730 55.730 58.064 -2.334 RESID 59 (S): CB 61.262 61.262 65.201 -3.939 RESID 60 (K): N 124.154 124.154 124.110 0.044 RESID 60 (K): HA 4.620 4.620 4.496 0.124 RESID 60 (K): CA 53.444 53.444 55.949 -2.505 RESID 60 (K): CB 32.144 32.144 34.165 -2.021 RESID 61 (E): N 125.701 125.701 122.291 3.410 RESID 61 (E): HA 5.514 5.514 5.377 0.137 RESID 61 (E): CA 52.106 52.106 55.119 -3.013 RESID 61 (E): CB 29.540 29.540 33.046 -3.506 RESID 62 (F): N 121.360 121.360 118.808 2.552 RESID 62 (F): HA 5.046 5.046 4.968 0.078 RESID 62 (F): CA 53.363 53.363 56.034 -2.671 RESID 62 (F): CB 37.799 37.799 41.809 -4.010 RESID 63 (G): N 107.546 107.546 108.421 -0.875 RESID 63 (G): CA 41.632 41.632 43.794 -2.162 RESID 64 (V): N 115.031 115.031 117.798 -2.767 RESID 64 (V): HA 5.020 5.020 4.625 0.395 RESID 64 (V): CA 57.030 57.030 59.859 -2.829 RESID 64 (V): CB 34.152 34.152 35.008 -0.856 RESID 65 (F): N 122.208 122.208 123.901 -1.693 RESID 65 (F): HA 5.632 5.632 5.524 0.108 RESID 65 (F): CA 54.000 54.000 55.911 -1.911 RESID 65 (F): CB 39.295 39.295 42.553 -3.258 RESID 66 (V): N 123.832 123.832 120.850 2.982 RESID 66 (V): HA 5.157 5.157 4.450 0.707 RESID 66 (V): CA 58.634 58.634 61.318 -2.684 RESID 66 (V): CB 32.312 32.312 32.276 0.036 RESID 67 (T): N 125.293 125.293 125.314 -0.021 RESID 67 (T): CA 57.150 57.150 63.477 -6.327 RESID 67 (T): CB 67.050 67.050 67.633 -0.583 RESID 68 (I): N 128.624 128.624 128.697 -0.073 RESID 68 (I): HA 4.863 4.863 4.229 0.634 RESID 68 (I): CA 58.233 58.233 60.853 -2.620 RESID 68 (I): CB 39.314 39.314 38.882 0.432 RESID 69 (S): N 122.023 122.023 122.694 -0.671 RESID 69 (S): HA 5.804 5.804 5.279 0.525 RESID 69 (S): CA 53.530 53.530 57.250 -3.720 RESID 69 (S): CB 61.921 61.921 64.802 -2.881 RESID 70 (F): N 123.800 123.800 121.846 1.954 RESID 70 (F): HA 5.377 5.377 5.436 -0.059 RESID 70 (F): CA 53.143 53.143 55.577 -2.434 RESID 70 (F): CB 40.368 40.368 41.692 -1.324 RESID 71 (D): N 121.547 121.547 118.803 2.744 RESID 71 (D): HA 5.099 5.099 5.173 -0.074 RESID 71 (D): CA 48.222 48.222 50.742 -2.520 RESID 71 (D): CB 40.845 40.845 44.676 -3.831 RESID 72 (P): HA 4.365 4.365 4.487 -0.122 RESID 72 (P): CA 61.599 61.599 64.537 -2.938 RESID 72 (P): CB 29.666 29.666 32.158 -2.492 RESID 73 (Y): N 118.085 118.085 120.297 -2.212 RESID 73 (Y): HA 4.626 4.626 4.256 0.370 RESID 73 (Y): CA 57.330 57.330 60.754 -3.424 RESID 73 (Y): CB 35.580 35.580 38.322 -2.742 RESID 74 (S): N 113.942 113.942 110.841 3.101 RESID 74 (S): HA 4.506 4.506 4.634 -0.128 RESID 74 (S): CA 56.253 56.253 58.432 -2.179 RESID 74 (S): CB 62.670 62.670 63.796 -1.126 RESID 75 (Q): N 115.717 115.717 118.856 -3.139 RESID 75 (Q): HA 4.244 4.244 4.543 -0.299 RESID 75 (Q): CA 55.572 55.572 57.145 -1.573 RESID 75 (Q): CB 23.623 23.623 26.866 -3.244 RESID 76 (K): N 119.205 119.205 119.260 -0.055 RESID 76 (K): HA 4.444 4.444 4.339 0.105 RESID 76 (K): CA 54.013 54.013 56.670 -2.657 RESID 76 (K): CB 31.375 31.375 32.994 -1.619 RESID 77 (V): N 125.587 125.587 126.307 -0.720 RESID 77 (V): HA 4.004 4.004 4.151 -0.147 RESID 77 (V): CA 61.558 61.558 62.348 -0.790 RESID 77 (V): CB 30.401 30.401 32.578 -2.177 RESID 78 (N): N 126.604 126.604 128.945 -2.341 RESID 78 (N): HA 4.950 4.950 4.762 0.188 RESID 78 (N): CA 51.577 51.577 54.944 -3.366 RESID 78 (N): CB 37.361 37.361 39.338 -1.977 RESID 79 (K): N 118.463 118.463 118.435 0.028 RESID 79 (K): HA 4.618 4.618 4.716 -0.098 RESID 79 (K): CA 53.572 53.572 55.390 -1.818 RESID 79 (K): CB 33.529 33.529 36.777 -3.248 RESID 80 (I): N 123.294 123.294 120.162 3.132 RESID 80 (I): HA 5.071 5.071 5.309 -0.238 RESID 80 (I): CA 57.696 57.696 59.611 -1.915 RESID 80 (I): CB 38.260 38.260 40.880 -2.620 RESID 81 (A): N 130.466 130.466 127.675 2.791 RESID 81 (A): HA 5.036 5.036 4.756 0.280 RESID 81 (A): CA 48.222 48.222 50.844 -2.622 RESID 81 (A): CB 20.074 20.074 22.314 -2.240 RESID 82 (I): N 122.249 122.249 118.342 3.907 RESID 82 (I): HA 5.242 5.242 4.935 0.307 RESID 82 (I): CA 57.675 57.675 59.952 -2.277 RESID 82 (I): CB 37.792 37.792 42.453 -4.661 RESID 83 (L): N 129.605 129.605 123.287 6.318 RESID 83 (L): HA 4.954 4.954 4.885 0.069 RESID 83 (L): CA 51.332 51.332 54.191 -2.859 RESID 83 (L): CB 43.475 43.475 46.355 -2.880 RESID 84 (E): N 125.594 125.594 122.791 2.803 RESID 84 (E): HA 4.712 4.712 4.738 -0.026 RESID 84 (E): CA 54.390 54.390 54.788 -0.398 RESID 84 (E): CB 28.122 28.122 33.442 -5.320 RESID 85 (E): N 123.904 123.904 126.493 -2.589 RESID 85 (E): HA 4.429 4.429 4.380 0.049 RESID 85 (E): CA 53.896 53.896 56.766 -2.870 RESID 85 (E): CB 28.642 28.642 31.041 -2.399 RESID 86 (Y): N 123.323 123.323 120.345 2.978 RESID 86 (Y): HA 4.721 4.721 4.918 -0.197 RESID 86 (Y): CA 53.909 53.909 55.898 -1.989 RESID 86 (Y): CB 36.596 36.596 39.553 -2.957 N HA C CA CB H RESID 3 (E): 1.772 -0.003 ----- 2.796 -0.021 ----- RESID 4 (T): 10.687 0.312 ----- -1.216 -3.344 ----- RESID 5 (P): ----- ----- ----- -2.779 -2.262 ----- RESID 6 (L): 0.145 -0.027 ----- -1.381 0.069 ----- RESID 8 (T): 0.265 -0.026 ----- -2.104 -4.882 ----- RESID 9 (A): -1.116 0.102 ----- -2.513 -1.766 ----- RESID 10 (R): -2.569 -0.232 ----- -1.558 -4.031 ----- RESID 11 (H): -0.648 0.216 ----- -3.919 -3.455 ----- RESID 12 (M): 1.686 -0.048 ----- -1.281 -3.961 ----- RESID 13 (S): 2.989 -0.061 ----- -3.058 -2.045 ----- RESID 14 (K): -2.685 0.000 ----- -2.732 -2.559 ----- RESID 15 (W): 1.615 -0.385 ----- -0.834 -2.534 ----- RESID 16 (E): -1.835 -0.383 ----- -3.795 -1.470 ----- RESID 17 (E): 1.081 -0.226 ----- -1.293 -2.508 ----- RESID 18 (I): 0.729 -0.323 ----- -1.079 -3.138 ----- RESID 19 (A): -2.269 -0.034 ----- -1.928 -2.929 ----- RESID 20 (V): -0.386 -0.274 ----- -1.990 -2.024 ----- RESID 21 (K): 1.837 -0.196 ----- -1.568 1.323 ----- RESID 22 (E): -1.690 -0.034 ----- -2.887 -3.258 ----- RESID 23 (A): 3.812 -0.200 ----- -0.623 -2.988 ----- RESID 24 (K): 1.389 -0.363 ----- -2.170 -4.186 ----- RESID 25 (K): -3.489 -0.179 ----- -2.552 -2.144 ----- RESID 26 (R): -2.171 -0.055 ----- -3.179 -2.467 ----- RESID 27 (Y): -0.907 0.202 ----- -3.093 -3.438 ----- RESID 28 (P): ----- 0.288 ----- -1.818 -2.448 ----- RESID 29 (L): -2.074 -0.232 ----- -2.848 -1.998 ----- RESID 30 (A): 1.665 0.122 ----- -2.941 -2.161 ----- RESID 31 (Q): 0.831 -0.077 ----- -3.058 -2.861 ----- RESID 32 (V): 1.047 0.471 ----- -1.528 -4.169 ----- RESID 33 (L): 5.083 -0.488 ----- -1.201 -1.650 ----- RESID 34 (F): -4.448 -0.665 ----- -3.555 -3.124 ----- RESID 35 (K): -0.442 0.592 ----- -3.639 -0.392 ----- RESID 36 (Q): -1.581 0.310 ----- -2.941 -3.361 ----- RESID 37 (K): 5.740 0.273 ----- -1.222 -2.092 ----- RESID 38 (V): 5.102 -0.084 ----- -2.262 -1.139 ----- RESID 39 (W): 0.058 0.105 ----- -3.061 -2.053 ----- RESID 40 (D): 0.730 0.479 ----- -2.585 -0.883 ----- RESID 41 (R): 1.890 0.170 ----- -1.952 -1.644 ----- RESID 42 (K): 4.444 0.273 ----- -1.255 -3.738 ----- RESID 43 (R): 4.730 -0.061 ----- -2.947 -2.220 ----- RESID 44 (K): 0.416 -0.058 ----- -2.207 -2.393 ----- RESID 45 (D): 1.456 -0.008 ----- -2.117 -2.506 ----- RESID 46 (E): 0.691 0.025 ----- -1.304 -3.175 ----- RESID 47 (A): 5.916 -0.386 ----- -1.947 -3.326 ----- RESID 48 (V): 4.479 0.357 ----- -4.153 -2.236 ----- RESID 49 (K): -0.083 0.366 ----- -3.823 ----- ----- RESID 50 (Q): -0.071 0.261 ----- -3.243 -5.769 ----- RESID 51 (Y): 5.244 0.388 ----- -2.560 -2.217 ----- RESID 52 (H): 0.093 0.161 ----- -2.869 -2.773 ----- RESID 53 (L): 1.003 0.557 ----- -2.441 -2.488 ----- RESID 54 (T): 0.303 0.072 ----- -2.110 -2.750 ----- RESID 55 (L): 3.084 0.036 ----- -2.350 -0.989 ----- RESID 56 (R): -2.873 0.343 ----- -2.746 -2.095 ----- RESID 57 (E): 1.957 -0.136 ----- -2.581 -3.090 ----- RESID 58 (G): 0.917 ----- ----- -2.067 ----- ----- RESID 59 (S): 4.314 -0.083 ----- -2.334 -3.939 ----- RESID 60 (K): 0.044 0.124 ----- -2.505 -2.021 ----- RESID 61 (E): 3.410 0.137 ----- -3.013 -3.506 ----- RESID 62 (F): 2.552 0.078 ----- -2.671 -4.010 ----- RESID 63 (G): -0.875 ----- ----- -2.162 ----- ----- RESID 64 (V): -2.767 0.395 ----- -2.829 -0.856 ----- RESID 65 (F): -1.693 0.108 ----- -1.911 -3.258 ----- RESID 66 (V): 2.982 0.707 ----- -2.684 0.036 ----- RESID 67 (T): -0.021 ----- ----- -6.327 -0.583 ----- RESID 68 (I): -0.073 0.634 ----- -2.620 0.432 ----- RESID 69 (S): -0.671 0.525 ----- -3.720 -2.881 ----- RESID 70 (F): 1.954 -0.059 ----- -2.434 -1.324 ----- RESID 71 (D): 2.744 -0.074 ----- -2.520 -3.831 ----- RESID 72 (P): ----- -0.122 ----- -2.938 -2.492 ----- RESID 73 (Y): -2.212 0.370 ----- -3.424 -2.742 ----- RESID 74 (S): 3.101 -0.128 ----- -2.179 -1.126 ----- RESID 75 (Q): -3.139 -0.299 ----- -1.573 -3.244 ----- RESID 76 (K): -0.055 0.105 ----- -2.657 -1.619 ----- RESID 77 (V): -0.720 -0.147 ----- -0.790 -2.177 ----- RESID 78 (N): -2.341 0.188 ----- -3.366 -1.977 ----- RESID 79 (K): 0.028 -0.098 ----- -1.818 -3.248 ----- RESID 80 (I): 3.132 -0.238 ----- -1.915 -2.620 ----- RESID 81 (A): 2.791 0.280 ----- -2.622 -2.240 ----- RESID 82 (I): 3.907 0.307 ----- -2.277 -4.661 ----- RESID 83 (L): 6.318 0.069 ----- -2.859 -2.880 ----- RESID 84 (E): 2.803 -0.026 ----- -0.398 -5.320 ----- RESID 85 (E): -2.589 0.049 ----- -2.870 -2.399 ----- RESID 86 (Y): 2.978 -0.197 ----- -1.989 -2.957 ----- DATA CS_STAT_INFO N RMS: 2.866 ppm Count: 81 Average Difference: -0.991 +/- 2.706 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 79 Average Difference: -0.049 +/- 0.275 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.578 ppm Count: 84 Average Difference: 2.349 +/- 1.070 ppm DATA CS_STAT_INFO CB RMS: 2.802 ppm Count: 81 Average Difference: 2.505 +/- 1.264 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.598 120.598 120.294 0.304 RESID 2 (E): CA 53.965 53.965 55.706 -1.741 RESID 2 (E): CB 27.978 27.978 31.244 -3.266 RESID 3 (E): N 120.984 120.984 118.591 2.393 RESID 3 (E): HA 4.198 4.198 4.449 -0.251 RESID 3 (E): CA 60.035 60.035 56.279 3.756 RESID 3 (E): CB 30.268 30.268 30.987 -0.719 RESID 4 (T): N 117.936 117.936 108.759 9.177 RESID 4 (T): HA 4.665 4.665 4.703 -0.038 RESID 4 (T): CA 57.307 57.307 58.346 -1.039 RESID 4 (T): CB 67.215 67.215 70.585 -3.370 RESID 5 (P): CA 60.740 60.740 63.849 -3.109 RESID 5 (P): CB 29.700 29.700 31.690 -1.990 RESID 6 (L): N 122.097 122.097 115.205 6.892 RESID 6 (L): HA 4.381 4.381 4.793 -0.412 RESID 6 (L): CA 53.015 53.015 53.490 -0.475 RESID 6 (L): CB 40.054 40.054 41.910 -1.856 RESID 8 (T): N 116.987 116.987 117.228 -0.241 RESID 8 (T): HA 4.348 4.348 4.178 0.170 RESID 8 (T): CA 59.340 59.340 64.841 -5.500 RESID 8 (T): CB 67.234 67.234 68.188 -0.954 RESID 9 (A): N 125.944 125.944 129.824 -3.880 RESID 9 (A): HA 4.374 4.374 4.332 0.042 RESID 9 (A): CA 50.009 50.009 51.806 -1.797 RESID 9 (A): CB 16.807 16.807 20.006 -3.199 RESID 10 (R): N 119.637 119.637 122.043 -2.406 RESID 10 (R): HA 4.323 4.323 4.496 -0.173 RESID 10 (R): CA 53.532 53.532 55.446 -1.914 RESID 10 (R): CB 28.492 28.492 30.822 -2.330 RESID 11 (H): N 119.667 119.667 119.921 -0.254 RESID 11 (H): HA 4.717 4.717 4.399 0.318 RESID 11 (H): CA 52.790 52.790 56.261 -3.471 RESID 11 (H): CB 27.033 27.033 29.074 -2.041 RESID 12 (M): N 122.280 122.280 124.407 -2.127 RESID 12 (M): HA 4.543 4.543 4.758 -0.215 RESID 12 (M): CA 53.058 53.058 54.382 -1.324 RESID 12 (M): CB 29.647 29.647 33.844 -4.197 RESID 13 (S): N 118.363 118.363 115.558 2.805 RESID 13 (S): HA 4.515 4.515 4.734 -0.219 RESID 13 (S): CA 55.083 55.083 57.704 -2.621 RESID 13 (S): CB 62.243 62.243 64.040 -1.797 RESID 14 (K): N 123.039 123.039 121.486 1.553 RESID 14 (K): HA 3.926 3.926 4.008 -0.082 RESID 14 (K): CA 55.880 55.880 57.986 -2.106 RESID 14 (K): CB 29.495 29.495 32.054 -2.559 RESID 15 (W): N 118.585 118.585 118.209 0.376 RESID 15 (W): HA 4.379 4.379 4.764 -0.385 RESID 15 (W): CA 55.569 55.569 56.371 -0.802 RESID 15 (W): CB 27.426 27.426 29.988 -2.562 RESID 16 (E): N 119.418 119.418 120.255 -0.837 RESID 16 (E): HA 2.976 2.976 3.707 -0.731 RESID 16 (E): CA 56.540 56.540 59.900 -3.360 RESID 16 (E): CB 27.787 27.787 28.895 -1.108 RESID 17 (E): N 117.377 117.377 120.237 -2.860 RESID 17 (E): HA 3.910 3.910 3.998 -0.088 RESID 17 (E): CA 56.898 56.898 59.157 -2.259 RESID 17 (E): CB 26.853 26.853 29.119 -2.266 RESID 18 (I): N 119.807 119.807 119.825 -0.018 RESID 18 (I): HA 3.668 3.668 3.718 -0.050 RESID 18 (I): CA 62.745 62.745 65.183 -2.438 RESID 18 (I): CB 35.663 35.663 37.724 -2.061 RESID 19 (A): N 121.744 121.744 122.449 -0.705 RESID 19 (A): HA 3.955 3.955 3.828 0.127 RESID 19 (A): CA 53.443 53.443 55.147 -1.704 RESID 19 (A): CB 15.274 15.274 17.714 -2.440 RESID 20 (V): N 115.918 115.918 118.378 -2.460 RESID 20 (V): HA 3.399 3.399 3.535 -0.136 RESID 20 (V): CA 64.329 64.329 66.693 -2.364 RESID 20 (V): CB 29.404 29.404 30.913 -1.509 RESID 21 (K): N 119.785 119.785 119.555 0.230 RESID 21 (K): HA 3.921 3.921 3.906 0.015 RESID 21 (K): CA 57.442 57.442 59.877 -2.435 RESID 21 (K): CB 33.512 33.512 32.165 1.347 RESID 22 (E): N 118.955 118.955 119.104 -0.149 RESID 22 (E): HA 4.069 4.069 4.072 -0.003 RESID 22 (E): CA 56.261 56.261 59.491 -3.230 RESID 22 (E): CB 26.096 26.096 29.683 -3.587 RESID 23 (A): N 122.253 122.253 119.399 2.854 RESID 23 (A): HA 4.101 4.101 4.381 -0.280 RESID 23 (A): CA 53.226 53.226 54.412 -1.186 RESID 23 (A): CB 15.509 15.509 18.671 -3.162 RESID 24 (K): N 116.889 116.889 113.083 3.806 RESID 24 (K): HA 4.019 4.019 4.465 -0.446 RESID 24 (K): CA 55.745 55.745 56.960 -1.215 RESID 24 (K): CB 29.185 29.185 33.387 -4.202 RESID 25 (K): N 117.772 117.772 118.857 -1.085 RESID 25 (K): HA 4.023 4.023 4.481 -0.458 RESID 25 (K): CA 56.340 56.340 57.447 -1.107 RESID 25 (K): CB 30.202 30.202 33.110 -2.908 RESID 26 (R): N 117.176 117.176 120.062 -2.886 RESID 26 (R): HA 4.057 4.057 4.009 0.048 RESID 26 (R): CA 53.991 53.991 57.713 -3.722 RESID 26 (R): CB 28.034 28.034 30.194 -2.160 RESID 27 (Y): N 117.344 117.344 117.032 0.312 RESID 27 (Y): HA 5.082 5.082 4.954 0.128 RESID 27 (Y): CA 52.558 52.558 53.954 -1.396 RESID 27 (Y): CB 35.987 35.987 37.905 -1.918 RESID 28 (P): HA 4.749 4.749 4.493 0.256 RESID 28 (P): CA 62.393 62.393 64.549 -2.155 RESID 28 (P): CB 29.855 29.855 32.250 -2.395 RESID 29 (L): N 117.758 117.758 115.821 1.937 RESID 29 (L): HA 4.589 4.589 4.649 -0.060 RESID 29 (L): CA 51.574 51.574 54.414 -2.840 RESID 29 (L): CB 38.890 38.890 41.652 -2.762 RESID 30 (A): N 122.493 122.493 119.989 2.504 RESID 30 (A): HA 4.851 4.851 5.060 -0.209 RESID 30 (A): CA 48.855 48.855 51.164 -2.309 RESID 30 (A): CB 19.668 19.668 22.152 -2.484 RESID 31 (Q): N 118.936 118.936 116.234 2.702 RESID 31 (Q): HA 4.639 4.639 4.718 -0.079 RESID 31 (Q): CA 51.271 51.271 54.416 -3.145 RESID 31 (Q): CB 28.843 28.843 33.137 -4.294 RESID 32 (V): N 123.815 123.815 121.599 2.216 RESID 32 (V): HA 4.665 4.665 4.498 0.167 RESID 32 (V): CA 60.265 60.265 61.088 -0.823 RESID 32 (V): CB 28.878 28.878 32.579 -3.701 RESID 33 (L): N 128.709 128.709 124.251 4.458 RESID 33 (L): HA 4.242 4.242 4.606 -0.364 RESID 33 (L): CA 53.383 53.383 54.119 -0.736 RESID 33 (L): CB 41.123 41.123 43.296 -2.173 RESID 34 (F): N 114.779 114.779 119.116 -4.337 RESID 34 (F): HA 3.906 3.906 4.622 -0.716 RESID 34 (F): CA 53.915 53.915 57.410 -3.495 RESID 34 (F): CB 40.653 40.653 43.309 -2.655 RESID 35 (K): N 120.077 120.077 123.212 -3.135 RESID 35 (K): HA 5.238 5.238 4.662 0.576 RESID 35 (K): CA 52.297 52.297 56.115 -3.818 RESID 35 (K): CB 32.998 32.998 32.651 0.347 RESID 36 (Q): N 119.491 119.491 122.323 -2.832 RESID 36 (Q): HA 5.236 5.236 4.805 0.431 RESID 36 (Q): CA 52.197 52.197 54.328 -2.131 RESID 36 (Q): CB 30.609 30.609 34.008 -3.399 RESID 37 (K): N 128.471 128.471 122.293 6.178 RESID 37 (K): HA 4.795 4.795 3.523 1.272 RESID 37 (K): CA 54.661 54.661 56.632 -1.971 RESID 37 (K): CB 31.273 31.273 32.706 -1.433 RESID 38 (V): N 125.112 125.112 111.440 13.672 RESID 38 (V): HA 4.337 4.337 4.461 -0.124 RESID 38 (V): CA 60.252 60.252 62.208 -1.956 RESID 38 (V): CB 30.720 30.720 33.866 -3.146 RESID 39 (W): N 123.085 123.085 123.871 -0.786 RESID 39 (W): HA 4.849 4.849 4.865 -0.016 RESID 39 (W): CA 54.206 54.206 57.017 -2.812 RESID 39 (W): CB 30.461 30.461 32.205 -1.744 RESID 40 (D): N 123.000 123.000 125.299 -2.299 RESID 40 (D): HA 5.128 5.128 4.708 0.420 RESID 40 (D): CA 51.105 51.105 53.395 -2.290 RESID 40 (D): CB 41.077 41.077 42.093 -1.016 RESID 41 (R): N 123.259 123.259 121.253 2.006 RESID 41 (R): HA 4.548 4.548 4.608 -0.060 RESID 41 (R): CA 52.623 52.623 54.401 -1.778 RESID 41 (R): CB 31.417 31.417 32.259 -0.842 RESID 42 (K): N 124.798 124.798 116.769 8.029 RESID 42 (K): HA 4.688 4.688 4.373 0.315 RESID 42 (K): CA 53.773 53.773 55.270 -1.497 RESID 42 (K): CB 31.787 31.787 34.392 -2.605 RESID 43 (R): N 124.461 124.461 119.483 4.978 RESID 43 (R): HA 4.649 4.649 4.605 0.044 RESID 43 (R): CA 52.179 52.179 54.959 -2.780 RESID 43 (R): CB 30.149 30.149 31.070 -0.921 RESID 44 (K): N 121.297 121.297 120.521 0.776 RESID 44 (K): HA 4.023 4.023 4.148 -0.125 RESID 44 (K): CA 56.636 56.636 58.355 -1.719 RESID 44 (K): CB 30.112 30.112 32.678 -2.566 RESID 45 (D): N 115.145 115.145 119.087 -3.942 RESID 45 (D): HA 4.750 4.750 4.838 -0.088 RESID 45 (D): CA 51.100 51.100 53.659 -2.559 RESID 45 (D): CB 38.693 38.693 40.172 -1.479 RESID 46 (E): N 118.274 118.274 119.056 -0.782 RESID 46 (E): HA 4.467 4.467 4.358 0.109 RESID 46 (E): CA 53.722 53.722 56.386 -2.664 RESID 46 (E): CB 30.070 30.070 33.447 -3.377 RESID 47 (A): N 127.506 127.506 122.287 5.219 RESID 47 (A): HA 4.694 4.694 4.920 -0.226 RESID 47 (A): CA 48.108 48.108 50.397 -2.289 RESID 47 (A): CB 18.842 18.842 21.674 -2.832 RESID 48 (V): N 118.088 118.088 120.329 -2.241 RESID 48 (V): HA 5.345 5.345 5.093 0.252 RESID 48 (V): CA 57.625 57.625 60.890 -3.265 RESID 48 (V): CB 33.496 33.496 35.938 -2.442 RESID 49 (K): N 124.725 124.725 124.951 -0.226 RESID 49 (K): HA 5.357 5.357 5.065 0.292 RESID 49 (K): CA 52.039 52.039 55.471 -3.432 RESID 50 (Q): N 121.028 121.028 121.432 -0.404 RESID 50 (Q): HA 4.986 4.986 5.031 -0.045 RESID 50 (Q): CA 52.113 52.113 54.898 -2.785 RESID 50 (Q): CB 23.684 23.684 33.863 -10.179 RESID 51 (Y): N 124.549 124.549 119.318 5.231 RESID 51 (Y): HA 5.218 5.218 4.989 0.229 RESID 51 (Y): CA 54.550 54.550 57.194 -2.644 RESID 51 (Y): CB 40.280 40.280 42.419 -2.139 RESID 52 (H): N 121.301 121.301 120.983 0.318 RESID 52 (H): HA 5.219 5.219 5.181 0.038 RESID 52 (H): CA 51.708 51.708 54.607 -2.899 RESID 52 (H): CB 28.907 28.907 31.627 -2.720 RESID 53 (L): N 127.743 127.743 126.431 1.312 RESID 53 (L): HA 5.208 5.208 4.634 0.574 RESID 53 (L): CA 50.887 50.887 53.935 -3.048 RESID 53 (L): CB 42.084 42.084 46.090 -4.006 RESID 54 (T): N 117.996 117.996 115.593 2.403 RESID 54 (T): HA 4.600 4.600 4.477 0.123 RESID 54 (T): CA 59.774 59.774 61.040 -1.266 RESID 54 (T): CB 67.153 67.153 70.388 -3.235 RESID 55 (L): N 129.329 129.329 124.988 4.341 RESID 55 (L): HA 5.074 5.074 5.048 0.026 RESID 55 (L): CA 50.769 50.769 52.688 -1.919 RESID 55 (L): CB 42.090 42.090 43.499 -1.409 RESID 56 (R): N 117.231 117.231 120.227 -2.996 RESID 56 (R): HA 5.357 5.357 5.244 0.113 RESID 56 (R): CA 51.875 51.875 54.595 -2.720 RESID 56 (R): CB 31.945 31.945 34.004 -2.059 RESID 57 (E): N 128.411 128.411 127.745 0.666 RESID 57 (E): HA 4.691 4.691 4.834 -0.143 RESID 57 (E): CA 52.864 52.864 55.312 -2.447 RESID 57 (E): CB 29.942 29.942 32.462 -2.520 RESID 58 (G): N 118.265 118.265 116.704 1.561 RESID 58 (G): CA 44.943 44.943 47.306 -2.363 RESID 59 (S): N 122.061 122.061 119.380 2.681 RESID 59 (S): HA 4.567 4.567 4.656 -0.089 RESID 59 (S): CA 55.730 55.730 57.455 -1.725 RESID 59 (S): CB 61.262 61.262 64.004 -2.741 RESID 60 (K): N 124.154 124.154 123.599 0.555 RESID 60 (K): HA 4.620 4.620 4.495 0.125 RESID 60 (K): CA 53.444 53.444 55.903 -2.459 RESID 60 (K): CB 32.144 32.144 34.495 -2.351 RESID 61 (E): N 125.701 125.701 123.013 2.688 RESID 61 (E): HA 5.514 5.514 5.565 -0.051 RESID 61 (E): CA 52.106 52.106 55.005 -2.899 RESID 61 (E): CB 29.540 29.540 32.985 -3.445 RESID 62 (F): N 121.360 121.360 119.615 1.745 RESID 62 (F): HA 5.046 5.046 4.812 0.234 RESID 62 (F): CA 53.363 53.363 56.029 -2.666 RESID 62 (F): CB 37.799 37.799 40.795 -2.996 RESID 63 (G): N 107.546 107.546 110.239 -2.693 RESID 63 (G): CA 41.632 41.632 44.113 -2.481 RESID 64 (V): N 115.031 115.031 116.264 -1.233 RESID 64 (V): HA 5.020 5.020 4.537 0.483 RESID 64 (V): CA 57.030 57.030 58.833 -1.803 RESID 64 (V): CB 34.152 34.152 35.073 -0.921 RESID 65 (F): N 122.208 122.208 120.512 1.696 RESID 65 (F): HA 5.632 5.632 5.183 0.449 RESID 65 (F): CA 54.000 54.000 55.600 -1.601 RESID 65 (F): CB 39.295 39.295 39.891 -0.596 RESID 66 (V): N 123.832 123.832 125.428 -1.596 RESID 66 (V): HA 5.157 5.157 3.987 1.170 RESID 66 (V): CA 58.634 58.634 63.699 -5.065 RESID 66 (V): CB 32.312 32.312 32.306 0.006 RESID 67 (T): N 125.293 125.293 123.192 2.101 RESID 67 (T): CA 57.150 57.150 61.722 -4.572 RESID 67 (T): CB 67.050 67.050 69.949 -2.899 RESID 68 (I): N 128.624 128.624 129.035 -0.411 RESID 68 (I): HA 4.863 4.863 4.408 0.455 RESID 68 (I): CA 58.233 58.233 60.684 -2.451 RESID 68 (I): CB 39.314 39.314 40.036 -0.722 RESID 69 (S): N 122.023 122.023 123.033 -1.010 RESID 69 (S): HA 5.804 5.804 5.363 0.441 RESID 69 (S): CA 53.530 53.530 57.932 -4.402 RESID 69 (S): CB 61.921 61.921 64.494 -2.573 RESID 70 (F): N 123.800 123.800 122.016 1.784 RESID 70 (F): HA 5.377 5.377 5.440 -0.063 RESID 70 (F): CA 53.143 53.143 55.335 -2.192 RESID 70 (F): CB 40.368 40.368 41.240 -0.872 RESID 71 (D): N 121.547 121.547 118.509 3.038 RESID 71 (D): HA 5.099 5.099 5.138 -0.039 RESID 71 (D): CA 48.222 48.222 50.311 -2.089 RESID 71 (D): CB 40.845 40.845 44.361 -3.516 RESID 72 (P): HA 4.365 4.365 4.513 -0.148 RESID 72 (P): CA 61.599 61.599 64.068 -2.469 RESID 72 (P): CB 29.666 29.666 32.182 -2.516 RESID 73 (Y): N 118.085 118.085 121.063 -2.978 RESID 73 (Y): HA 4.626 4.626 4.251 0.375 RESID 73 (Y): CA 57.330 57.330 60.643 -3.313 RESID 73 (Y): CB 35.580 35.580 38.447 -2.867 RESID 74 (S): N 113.942 113.942 111.597 2.345 RESID 74 (S): HA 4.506 4.506 4.568 -0.062 RESID 74 (S): CA 56.253 56.253 58.628 -2.375 RESID 74 (S): CB 62.670 62.670 63.487 -0.818 RESID 75 (Q): N 115.717 115.717 119.332 -3.615 RESID 75 (Q): HA 4.244 4.244 4.532 -0.288 RESID 75 (Q): CA 55.572 55.572 57.118 -1.546 RESID 75 (Q): CB 23.623 23.623 26.702 -3.079 RESID 76 (K): N 119.205 119.205 120.802 -1.597 RESID 76 (K): HA 4.444 4.444 4.332 0.112 RESID 76 (K): CA 54.013 54.013 56.037 -2.024 RESID 76 (K): CB 31.375 31.375 33.183 -1.808 RESID 77 (V): N 125.587 125.587 125.265 0.322 RESID 77 (V): HA 4.004 4.004 3.916 0.088 RESID 77 (V): CA 61.558 61.558 63.757 -2.199 RESID 77 (V): CB 30.401 30.401 31.494 -1.093 RESID 78 (N): N 126.604 126.604 128.297 -1.693 RESID 78 (N): HA 4.950 4.950 4.805 0.145 RESID 78 (N): CA 51.577 51.577 54.672 -3.095 RESID 78 (N): CB 37.361 37.361 39.861 -2.501 RESID 79 (K): N 118.463 118.463 118.457 0.006 RESID 79 (K): HA 4.618 4.618 4.721 -0.103 RESID 79 (K): CA 53.572 53.572 55.395 -1.823 RESID 79 (K): CB 33.529 33.529 36.884 -3.355 RESID 80 (I): N 123.294 123.294 120.697 2.597 RESID 80 (I): HA 5.071 5.071 5.158 -0.087 RESID 80 (I): CA 57.696 57.696 60.019 -2.323 RESID 80 (I): CB 38.260 38.260 42.045 -3.785 RESID 81 (A): N 130.466 130.466 127.947 2.519 RESID 81 (A): HA 5.036 5.036 4.717 0.319 RESID 81 (A): CA 48.222 48.222 51.113 -2.891 RESID 81 (A): CB 20.074 20.074 22.462 -2.388 RESID 82 (I): N 122.249 122.249 119.106 3.143 RESID 82 (I): HA 5.242 5.242 4.667 0.575 RESID 82 (I): CA 57.675 57.675 59.451 -1.776 RESID 82 (I): CB 37.792 37.792 41.488 -3.696 RESID 83 (L): N 129.605 129.605 126.813 2.792 RESID 83 (L): HA 4.954 4.954 4.972 -0.018 RESID 83 (L): CA 51.332 51.332 54.081 -2.749 RESID 83 (L): CB 43.475 43.475 46.235 -2.760 RESID 84 (E): N 125.594 125.594 123.602 1.992 RESID 84 (E): HA 4.712 4.712 4.595 0.117 RESID 84 (E): CA 54.390 54.390 54.953 -0.562 RESID 84 (E): CB 28.122 28.122 32.806 -4.684 RESID 85 (E): N 123.904 123.904 126.504 -2.600 RESID 85 (E): HA 4.429 4.429 4.311 0.118 RESID 85 (E): CA 53.896 53.896 56.665 -2.769 RESID 85 (E): CB 28.642 28.642 30.456 -1.814 RESID 86 (Y): N 123.323 123.323 119.613 3.710 RESID 86 (Y): HA 4.721 4.721 5.089 -0.368 RESID 86 (Y): CA 53.909 53.909 57.098 -3.189 RESID 86 (Y): CB 36.596 36.596 39.665 -3.069 N HA C CA CB H RESID 3 (E): 2.393 -0.251 ----- 3.756 -0.719 ----- RESID 4 (T): 9.177 -0.038 ----- -1.039 -3.370 ----- RESID 5 (P): ----- ----- ----- -3.109 -1.990 ----- RESID 6 (L): 6.892 -0.412 ----- -0.475 -1.856 ----- RESID 8 (T): -0.241 0.170 ----- -5.500 -0.954 ----- RESID 9 (A): -3.880 0.042 ----- -1.797 -3.199 ----- RESID 10 (R): -2.406 -0.173 ----- -1.914 -2.330 ----- RESID 11 (H): -0.254 0.318 ----- -3.471 -2.041 ----- RESID 12 (M): -2.127 -0.215 ----- -1.324 -4.197 ----- RESID 13 (S): 2.805 -0.219 ----- -2.621 -1.797 ----- RESID 14 (K): 1.553 -0.082 ----- -2.106 -2.559 ----- RESID 15 (W): 0.376 -0.385 ----- -0.802 -2.562 ----- RESID 16 (E): -0.837 -0.731 ----- -3.360 -1.108 ----- RESID 17 (E): -2.860 -0.088 ----- -2.259 -2.266 ----- RESID 18 (I): -0.018 -0.050 ----- -2.438 -2.061 ----- RESID 19 (A): -0.705 0.127 ----- -1.704 -2.440 ----- RESID 20 (V): -2.460 -0.136 ----- -2.364 -1.509 ----- RESID 21 (K): 0.230 0.015 ----- -2.435 1.347 ----- RESID 22 (E): -0.149 -0.003 ----- -3.230 -3.587 ----- RESID 23 (A): 2.854 -0.280 ----- -1.186 -3.162 ----- RESID 24 (K): 3.806 -0.446 ----- -1.215 -4.202 ----- RESID 25 (K): -1.085 -0.458 ----- -1.107 -2.908 ----- RESID 26 (R): -2.886 0.048 ----- -3.722 -2.160 ----- RESID 27 (Y): 0.312 0.128 ----- -1.396 -1.918 ----- RESID 28 (P): ----- 0.256 ----- -2.155 -2.395 ----- RESID 29 (L): 1.937 -0.060 ----- -2.840 -2.762 ----- RESID 30 (A): 2.504 -0.209 ----- -2.309 -2.484 ----- RESID 31 (Q): 2.702 -0.079 ----- -3.145 -4.294 ----- RESID 32 (V): 2.216 0.167 ----- -0.823 -3.701 ----- RESID 33 (L): 4.458 -0.364 ----- -0.736 -2.173 ----- RESID 34 (F): -4.337 -0.716 ----- -3.495 -2.655 ----- RESID 35 (K): -3.135 0.576 ----- -3.818 0.347 ----- RESID 36 (Q): -2.832 0.431 ----- -2.131 -3.399 ----- RESID 37 (K): 6.178 1.272 ----- -1.971 -1.433 ----- RESID 38 (V): 13.672 -0.124 ----- -1.956 -3.146 ----- RESID 39 (W): -0.786 -0.016 ----- -2.812 -1.744 ----- RESID 40 (D): -2.299 0.420 ----- -2.290 -1.016 ----- RESID 41 (R): 2.006 -0.060 ----- -1.778 -0.842 ----- RESID 42 (K): 8.029 0.315 ----- -1.497 -2.605 ----- RESID 43 (R): 4.978 0.044 ----- -2.780 -0.921 ----- RESID 44 (K): 0.776 -0.125 ----- -1.719 -2.566 ----- RESID 45 (D): -3.942 -0.088 ----- -2.559 -1.479 ----- RESID 46 (E): -0.782 0.109 ----- -2.664 -3.377 ----- RESID 47 (A): 5.219 -0.226 ----- -2.289 -2.832 ----- RESID 48 (V): -2.241 0.252 ----- -3.265 -2.442 ----- RESID 49 (K): -0.226 0.292 ----- -3.432 ----- ----- RESID 50 (Q): -0.404 -0.045 ----- -2.785 -10.179 ----- RESID 51 (Y): 5.231 0.229 ----- -2.644 -2.139 ----- RESID 52 (H): 0.318 0.038 ----- -2.899 -2.720 ----- RESID 53 (L): 1.312 0.574 ----- -3.048 -4.006 ----- RESID 54 (T): 2.403 0.123 ----- -1.266 -3.235 ----- RESID 55 (L): 4.341 0.026 ----- -1.919 -1.409 ----- RESID 56 (R): -2.996 0.113 ----- -2.720 -2.059 ----- RESID 57 (E): 0.666 -0.143 ----- -2.447 -2.520 ----- RESID 58 (G): 1.561 ----- ----- -2.363 ----- ----- RESID 59 (S): 2.681 -0.089 ----- -1.725 -2.741 ----- RESID 60 (K): 0.555 0.125 ----- -2.459 -2.351 ----- RESID 61 (E): 2.688 -0.051 ----- -2.899 -3.445 ----- RESID 62 (F): 1.745 0.234 ----- -2.666 -2.996 ----- RESID 63 (G): -2.693 ----- ----- -2.481 ----- ----- RESID 64 (V): -1.233 0.483 ----- -1.803 -0.921 ----- RESID 65 (F): 1.696 0.449 ----- -1.601 -0.596 ----- RESID 66 (V): -1.596 1.170 ----- -5.065 0.006 ----- RESID 67 (T): 2.101 ----- ----- -4.572 -2.899 ----- RESID 68 (I): -0.411 0.455 ----- -2.451 -0.722 ----- RESID 69 (S): -1.010 0.441 ----- -4.402 -2.573 ----- RESID 70 (F): 1.784 -0.063 ----- -2.192 -0.872 ----- RESID 71 (D): 3.038 -0.039 ----- -2.089 -3.516 ----- RESID 72 (P): ----- -0.148 ----- -2.469 -2.516 ----- RESID 73 (Y): -2.978 0.375 ----- -3.313 -2.867 ----- RESID 74 (S): 2.345 -0.062 ----- -2.375 -0.818 ----- RESID 75 (Q): -3.615 -0.288 ----- -1.546 -3.079 ----- RESID 76 (K): -1.597 0.112 ----- -2.024 -1.808 ----- RESID 77 (V): 0.322 0.088 ----- -2.199 -1.093 ----- RESID 78 (N): -1.693 0.145 ----- -3.095 -2.501 ----- RESID 79 (K): 0.006 -0.103 ----- -1.823 -3.355 ----- RESID 80 (I): 2.597 -0.087 ----- -2.323 -3.785 ----- RESID 81 (A): 2.519 0.319 ----- -2.891 -2.388 ----- RESID 82 (I): 3.143 0.575 ----- -1.776 -3.696 ----- RESID 83 (L): 2.792 -0.018 ----- -2.749 -2.760 ----- RESID 84 (E): 1.992 0.117 ----- -0.562 -4.684 ----- RESID 85 (E): -2.600 0.118 ----- -2.769 -1.814 ----- RESID 86 (Y): 3.710 -0.368 ----- -3.189 -3.069 ----- DATA CS_STAT_INFO N RMS: 3.291 ppm Count: 81 Average Difference: -0.909 +/- 3.183 ppm DATA CS_STAT_INFO HA RMS: 0.334 ppm Count: 79 Average Difference: -0.048 +/- 0.333 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.584 ppm Count: 84 Average Difference: 2.317 +/- 1.150 ppm DATA CS_STAT_INFO CB RMS: 2.805 ppm Count: 81 Average Difference: 2.430 +/- 1.409 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.598 120.598 120.570 0.028 RESID 2 (E): CA 53.965 53.965 55.664 -1.700 RESID 2 (E): CB 27.978 27.978 31.421 -3.443 RESID 3 (E): N 120.984 120.984 120.451 0.533 RESID 3 (E): HA 4.198 4.198 4.328 -0.130 RESID 3 (E): CA 60.035 60.035 57.392 2.643 RESID 3 (E): CB 30.268 30.268 30.673 -0.405 RESID 4 (T): N 117.936 117.936 106.100 11.836 RESID 4 (T): HA 4.665 4.665 4.393 0.272 RESID 4 (T): CA 57.307 57.307 59.508 -2.201 RESID 4 (T): CB 67.215 67.215 70.238 -3.023 RESID 5 (P): CA 60.740 60.740 64.002 -3.263 RESID 5 (P): CB 29.700 29.700 31.701 -2.001 RESID 6 (L): N 122.097 122.097 114.954 7.143 RESID 6 (L): HA 4.381 4.381 4.662 -0.281 RESID 6 (L): CA 53.015 53.015 53.597 -0.582 RESID 6 (L): CB 40.054 40.054 41.755 -1.701 RESID 8 (T): N 116.987 116.987 113.191 3.796 RESID 8 (T): HA 4.348 4.348 4.478 -0.130 RESID 8 (T): CA 59.340 59.340 61.555 -2.215 RESID 8 (T): CB 67.234 67.234 71.391 -4.157 RESID 9 (A): N 125.944 125.944 124.721 1.223 RESID 9 (A): HA 4.374 4.374 4.783 -0.409 RESID 9 (A): CA 50.009 50.009 51.863 -1.854 RESID 9 (A): CB 16.807 16.807 21.253 -4.446 RESID 10 (R): N 119.637 119.637 119.991 -0.354 RESID 10 (R): HA 4.323 4.323 4.516 -0.193 RESID 10 (R): CA 53.532 53.532 55.610 -2.078 RESID 10 (R): CB 28.492 28.492 32.003 -3.511 RESID 11 (H): N 119.667 119.667 122.091 -2.424 RESID 11 (H): HA 4.717 4.717 4.296 0.421 RESID 11 (H): CA 52.790 52.790 56.464 -3.674 RESID 11 (H): CB 27.033 27.033 29.711 -2.678 RESID 12 (M): N 122.280 122.280 122.667 -0.387 RESID 12 (M): HA 4.543 4.543 4.434 0.109 RESID 12 (M): CA 53.058 53.058 55.522 -2.464 RESID 12 (M): CB 29.647 29.647 33.436 -3.789 RESID 13 (S): N 118.363 118.363 114.761 3.602 RESID 13 (S): HA 4.515 4.515 4.412 0.103 RESID 13 (S): CA 55.083 55.083 59.087 -4.004 RESID 13 (S): CB 62.243 62.243 64.168 -1.925 RESID 14 (K): N 123.039 123.039 119.835 3.204 RESID 14 (K): HA 3.926 3.926 4.054 -0.128 RESID 14 (K): CA 55.880 55.880 57.265 -1.385 RESID 14 (K): CB 29.495 29.495 32.341 -2.846 RESID 15 (W): N 118.585 118.585 117.418 1.167 RESID 15 (W): HA 4.379 4.379 4.921 -0.542 RESID 15 (W): CA 55.569 55.569 56.577 -1.008 RESID 15 (W): CB 27.426 27.426 30.420 -2.994 RESID 16 (E): N 119.418 119.418 121.657 -2.239 RESID 16 (E): HA 2.976 2.976 4.168 -1.192 RESID 16 (E): CA 56.540 56.540 58.861 -2.321 RESID 16 (E): CB 27.787 27.787 28.397 -0.610 RESID 17 (E): N 117.377 117.377 119.115 -1.738 RESID 17 (E): HA 3.910 3.910 4.034 -0.124 RESID 17 (E): CA 56.898 56.898 59.418 -2.520 RESID 17 (E): CB 26.853 26.853 29.206 -2.353 RESID 18 (I): N 119.807 119.807 119.553 0.254 RESID 18 (I): HA 3.668 3.668 3.778 -0.110 RESID 18 (I): CA 62.745 62.745 64.968 -2.223 RESID 18 (I): CB 35.663 35.663 37.777 -2.114 RESID 19 (A): N 121.744 121.744 120.329 1.415 RESID 19 (A): HA 3.955 3.955 4.106 -0.151 RESID 19 (A): CA 53.443 53.443 55.184 -1.742 RESID 19 (A): CB 15.274 15.274 18.501 -3.227 RESID 20 (V): N 115.918 115.918 118.933 -3.015 RESID 20 (V): HA 3.399 3.399 3.682 -0.283 RESID 20 (V): CA 64.329 64.329 66.129 -1.800 RESID 20 (V): CB 29.404 29.404 31.649 -2.245 RESID 21 (K): N 119.785 119.785 119.036 0.749 RESID 21 (K): HA 3.921 3.921 3.986 -0.065 RESID 21 (K): CA 57.442 57.442 59.773 -2.331 RESID 21 (K): CB 33.512 33.512 31.886 1.626 RESID 22 (E): N 118.955 118.955 120.177 -1.222 RESID 22 (E): HA 4.069 4.069 4.109 -0.040 RESID 22 (E): CA 56.261 56.261 59.394 -3.133 RESID 22 (E): CB 26.096 26.096 29.516 -3.420 RESID 23 (A): N 122.253 122.253 118.205 4.048 RESID 23 (A): HA 4.101 4.101 4.343 -0.242 RESID 23 (A): CA 53.226 53.226 53.794 -0.568 RESID 23 (A): CB 15.509 15.509 18.426 -2.917 RESID 24 (K): N 116.889 116.889 114.894 1.995 RESID 24 (K): HA 4.019 4.019 4.430 -0.411 RESID 24 (K): CA 55.745 55.745 57.650 -1.905 RESID 24 (K): CB 29.185 29.185 33.635 -4.450 RESID 25 (K): N 117.772 117.772 121.813 -4.041 RESID 25 (K): HA 4.023 4.023 4.231 -0.208 RESID 25 (K): CA 56.340 56.340 58.673 -2.333 RESID 25 (K): CB 30.202 30.202 32.089 -1.887 RESID 26 (R): N 117.176 117.176 119.049 -1.873 RESID 26 (R): HA 4.057 4.057 4.045 0.012 RESID 26 (R): CA 53.991 53.991 57.378 -3.387 RESID 26 (R): CB 28.034 28.034 30.610 -2.576 RESID 27 (Y): N 117.344 117.344 118.081 -0.737 RESID 27 (Y): HA 5.082 5.082 4.952 0.130 RESID 27 (Y): CA 52.558 52.558 55.206 -2.648 RESID 27 (Y): CB 35.987 35.987 38.893 -2.906 RESID 28 (P): HA 4.749 4.749 4.385 0.364 RESID 28 (P): CA 62.393 62.393 65.032 -2.639 RESID 28 (P): CB 29.855 29.855 32.004 -2.149 RESID 29 (L): N 117.758 117.758 117.033 0.725 RESID 29 (L): HA 4.589 4.589 4.343 0.246 RESID 29 (L): CA 51.574 51.574 54.956 -3.382 RESID 29 (L): CB 38.890 38.890 41.196 -2.306 RESID 30 (A): N 122.493 122.493 117.828 4.665 RESID 30 (A): HA 4.851 4.851 5.005 -0.154 RESID 30 (A): CA 48.855 48.855 50.988 -2.133 RESID 30 (A): CB 19.668 19.668 22.147 -2.479 RESID 31 (Q): N 118.936 118.936 116.690 2.246 RESID 31 (Q): HA 4.639 4.639 4.741 -0.102 RESID 31 (Q): CA 51.271 51.271 54.522 -3.251 RESID 31 (Q): CB 28.843 28.843 32.614 -3.771 RESID 32 (V): N 123.815 123.815 121.034 2.781 RESID 32 (V): HA 4.665 4.665 4.379 0.286 RESID 32 (V): CA 60.265 60.265 61.376 -1.111 RESID 32 (V): CB 28.878 28.878 33.295 -4.417 RESID 33 (L): N 128.709 128.709 122.472 6.237 RESID 33 (L): HA 4.242 4.242 4.778 -0.536 RESID 33 (L): CA 53.383 53.383 54.220 -0.837 RESID 33 (L): CB 41.123 41.123 42.399 -1.276 RESID 34 (F): N 114.779 114.779 119.076 -4.297 RESID 34 (F): HA 3.906 3.906 4.626 -0.720 RESID 34 (F): CA 53.915 53.915 57.453 -3.538 RESID 34 (F): CB 40.653 40.653 43.587 -2.934 RESID 35 (K): N 120.077 120.077 122.802 -2.725 RESID 35 (K): HA 5.238 5.238 4.607 0.631 RESID 35 (K): CA 52.297 52.297 55.673 -3.376 RESID 35 (K): CB 32.998 32.998 33.162 -0.164 RESID 36 (Q): N 119.491 119.491 123.694 -4.203 RESID 36 (Q): HA 5.236 5.236 4.729 0.507 RESID 36 (Q): CA 52.197 52.197 54.573 -2.376 RESID 36 (Q): CB 30.609 30.609 32.725 -2.116 RESID 37 (K): N 128.471 128.471 124.465 4.006 RESID 37 (K): HA 4.795 4.795 4.266 0.529 RESID 37 (K): CA 54.661 54.661 57.674 -3.013 RESID 37 (K): CB 31.273 31.273 33.289 -2.016 RESID 38 (V): N 125.112 125.112 117.390 7.722 RESID 38 (V): HA 4.337 4.337 4.547 -0.210 RESID 38 (V): CA 60.252 60.252 60.319 -0.067 RESID 38 (V): CB 30.720 30.720 33.175 -2.455 RESID 39 (W): N 123.085 123.085 123.392 -0.307 RESID 39 (W): HA 4.849 4.849 4.466 0.383 RESID 39 (W): CA 54.206 54.206 58.197 -3.990 RESID 39 (W): CB 30.461 30.461 30.192 0.269 RESID 40 (D): N 123.000 123.000 125.393 -2.393 RESID 40 (D): HA 5.128 5.128 5.022 0.106 RESID 40 (D): CA 51.105 51.105 53.008 -1.903 RESID 40 (D): CB 41.077 41.077 43.246 -2.169 RESID 41 (R): N 123.259 123.259 122.810 0.449 RESID 41 (R): HA 4.548 4.548 4.259 0.289 RESID 41 (R): CA 52.623 52.623 54.817 -2.194 RESID 41 (R): CB 31.417 31.417 33.482 -2.065 RESID 42 (K): N 124.798 124.798 122.205 2.593 RESID 42 (K): HA 4.688 4.688 4.532 0.156 RESID 42 (K): CA 53.773 53.773 55.157 -1.385 RESID 42 (K): CB 31.787 31.787 34.016 -2.229 RESID 43 (R): N 124.461 124.461 123.931 0.530 RESID 43 (R): HA 4.649 4.649 4.341 0.308 RESID 43 (R): CA 52.179 52.179 56.453 -4.274 RESID 43 (R): CB 30.149 30.149 30.278 -0.129 RESID 44 (K): N 121.297 121.297 119.752 1.545 RESID 44 (K): HA 4.023 4.023 4.106 -0.083 RESID 44 (K): CA 56.636 56.636 59.409 -2.773 RESID 44 (K): CB 30.112 30.112 32.045 -1.933 RESID 45 (D): N 115.145 115.145 114.179 0.966 RESID 45 (D): HA 4.750 4.750 4.815 -0.065 RESID 45 (D): CA 51.100 51.100 54.185 -3.085 RESID 45 (D): CB 38.693 38.693 41.969 -3.276 RESID 46 (E): N 118.274 118.274 117.469 0.805 RESID 46 (E): HA 4.467 4.467 4.572 -0.105 RESID 46 (E): CA 53.722 53.722 55.454 -1.732 RESID 46 (E): CB 30.070 30.070 33.682 -3.612 RESID 47 (A): N 127.506 127.506 123.919 3.587 RESID 47 (A): HA 4.694 4.694 4.569 0.125 RESID 47 (A): CA 48.108 48.108 50.150 -2.042 RESID 47 (A): CB 18.842 18.842 22.366 -3.524 RESID 48 (V): N 118.088 118.088 121.297 -3.209 RESID 48 (V): HA 5.345 5.345 4.701 0.644 RESID 48 (V): CA 57.625 57.625 61.828 -4.204 RESID 48 (V): CB 33.496 33.496 35.800 -2.304 RESID 49 (K): N 124.725 124.725 123.839 0.886 RESID 49 (K): HA 5.357 5.357 5.072 0.285 RESID 49 (K): CA 52.039 52.039 55.272 -3.232 RESID 50 (Q): N 121.028 121.028 120.392 0.636 RESID 50 (Q): HA 4.986 4.986 4.601 0.385 RESID 50 (Q): CA 52.113 52.113 54.127 -2.014 RESID 50 (Q): CB 23.684 23.684 33.369 -9.685 RESID 51 (Y): N 124.549 124.549 117.733 6.816 RESID 51 (Y): HA 5.218 5.218 5.278 -0.060 RESID 51 (Y): CA 54.550 54.550 56.748 -2.198 RESID 51 (Y): CB 40.280 40.280 41.419 -1.139 RESID 52 (H): N 121.301 121.301 122.265 -0.964 RESID 52 (H): HA 5.219 5.219 4.717 0.502 RESID 52 (H): CA 51.708 51.708 55.716 -4.008 RESID 52 (H): CB 28.907 28.907 31.744 -2.837 RESID 53 (L): N 127.743 127.743 125.891 1.852 RESID 53 (L): HA 5.208 5.208 4.624 0.584 RESID 53 (L): CA 50.887 50.887 54.350 -3.463 RESID 53 (L): CB 42.084 42.084 46.511 -4.427 RESID 54 (T): N 117.996 117.996 118.406 -0.410 RESID 54 (T): HA 4.600 4.600 4.376 0.224 RESID 54 (T): CA 59.774 59.774 61.605 -1.831 RESID 54 (T): CB 67.153 67.153 70.068 -2.915 RESID 55 (L): N 129.329 129.329 125.051 4.278 RESID 55 (L): HA 5.074 5.074 5.080 -0.006 RESID 55 (L): CA 50.769 50.769 52.651 -1.882 RESID 55 (L): CB 42.090 42.090 43.043 -0.953 RESID 56 (R): N 117.231 117.231 119.403 -2.172 RESID 56 (R): HA 5.357 5.357 4.912 0.445 RESID 56 (R): CA 51.875 51.875 55.466 -3.591 RESID 56 (R): CB 31.945 31.945 33.140 -1.195 RESID 57 (E): N 128.411 128.411 126.048 2.363 RESID 57 (E): HA 4.691 4.691 4.860 -0.169 RESID 57 (E): CA 52.864 52.864 56.380 -3.516 RESID 57 (E): CB 29.942 29.942 30.347 -0.405 RESID 58 (G): N 118.265 118.265 108.063 10.202 RESID 58 (G): CA 44.943 44.943 45.085 -0.142 RESID 59 (S): N 122.061 122.061 117.894 4.167 RESID 59 (S): HA 4.567 4.567 4.600 -0.033 RESID 59 (S): CA 55.730 55.730 58.680 -2.950 RESID 59 (S): CB 61.262 61.262 63.919 -2.657 RESID 60 (K): N 124.154 124.154 122.850 1.304 RESID 60 (K): HA 4.620 4.620 4.346 0.274 RESID 60 (K): CA 53.444 53.444 56.391 -2.947 RESID 60 (K): CB 32.144 32.144 33.670 -1.526 RESID 61 (E): N 125.701 125.701 124.568 1.133 RESID 61 (E): HA 5.514 5.514 5.147 0.367 RESID 61 (E): CA 52.106 52.106 54.847 -2.741 RESID 61 (E): CB 29.540 29.540 32.549 -3.009 RESID 62 (F): N 121.360 121.360 121.443 -0.083 RESID 62 (F): HA 5.046 5.046 4.878 0.168 RESID 62 (F): CA 53.363 53.363 56.258 -2.895 RESID 62 (F): CB 37.799 37.799 41.492 -3.692 RESID 63 (G): N 107.546 107.546 108.541 -0.995 RESID 63 (G): CA 41.632 41.632 43.586 -1.954 RESID 64 (V): N 115.031 115.031 117.788 -2.757 RESID 64 (V): HA 5.020 5.020 4.943 0.077 RESID 64 (V): CA 57.030 57.030 59.129 -2.099 RESID 64 (V): CB 34.152 34.152 34.774 -0.622 RESID 65 (F): N 122.208 122.208 125.630 -3.422 RESID 65 (F): HA 5.632 5.632 4.932 0.700 RESID 65 (F): CA 54.000 54.000 56.724 -2.724 RESID 65 (F): CB 39.295 39.295 38.924 0.371 RESID 66 (V): N 123.832 123.832 125.821 -1.989 RESID 66 (V): HA 5.157 5.157 4.094 1.063 RESID 66 (V): CA 58.634 58.634 64.293 -5.659 RESID 66 (V): CB 32.312 32.312 32.523 -0.211 RESID 67 (T): N 125.293 125.293 120.154 5.139 RESID 67 (T): CA 57.150 57.150 60.675 -3.525 RESID 67 (T): CB 67.050 67.050 70.267 -3.217 RESID 68 (I): N 128.624 128.624 127.760 0.864 RESID 68 (I): HA 4.863 4.863 4.513 0.350 RESID 68 (I): CA 58.233 58.233 60.765 -2.532 RESID 68 (I): CB 39.314 39.314 40.884 -1.570 RESID 69 (S): N 122.023 122.023 122.936 -0.913 RESID 69 (S): HA 5.804 5.804 4.876 0.928 RESID 69 (S): CA 53.530 53.530 58.549 -5.019 RESID 69 (S): CB 61.921 61.921 63.971 -2.050 RESID 70 (F): N 123.800 123.800 123.101 0.699 RESID 70 (F): HA 5.377 5.377 5.259 0.118 RESID 70 (F): CA 53.143 53.143 54.882 -1.739 RESID 70 (F): CB 40.368 40.368 41.611 -1.243 RESID 71 (D): N 121.547 121.547 121.353 0.194 RESID 71 (D): HA 5.099 5.099 5.074 0.025 RESID 71 (D): CA 48.222 48.222 52.297 -4.075 RESID 71 (D): CB 40.845 40.845 43.481 -2.636 RESID 72 (P): HA 4.365 4.365 4.478 -0.113 RESID 72 (P): CA 61.599 61.599 64.024 -2.425 RESID 72 (P): CB 29.666 29.666 32.046 -2.380 RESID 73 (Y): N 118.085 118.085 120.223 -2.138 RESID 73 (Y): HA 4.626 4.626 4.312 0.314 RESID 73 (Y): CA 57.330 57.330 60.030 -2.700 RESID 73 (Y): CB 35.580 35.580 38.394 -2.814 RESID 74 (S): N 113.942 113.942 111.254 2.688 RESID 74 (S): HA 4.506 4.506 4.589 -0.083 RESID 74 (S): CA 56.253 56.253 58.300 -2.047 RESID 74 (S): CB 62.670 62.670 63.519 -0.849 RESID 75 (Q): N 115.717 115.717 119.741 -4.024 RESID 75 (Q): HA 4.244 4.244 4.585 -0.341 RESID 75 (Q): CA 55.572 55.572 57.260 -1.688 RESID 75 (Q): CB 23.623 23.623 26.959 -3.336 RESID 76 (K): N 119.205 119.205 120.665 -1.460 RESID 76 (K): HA 4.444 4.444 4.543 -0.099 RESID 76 (K): CA 54.013 54.013 55.828 -1.815 RESID 76 (K): CB 31.375 31.375 33.623 -2.248 RESID 77 (V): N 125.587 125.587 126.814 -1.227 RESID 77 (V): HA 4.004 4.004 4.107 -0.103 RESID 77 (V): CA 61.558 61.558 62.403 -0.845 RESID 77 (V): CB 30.401 30.401 32.311 -1.910 RESID 78 (N): N 126.604 126.604 128.854 -2.250 RESID 78 (N): HA 4.950 4.950 4.676 0.274 RESID 78 (N): CA 51.577 51.577 55.227 -3.650 RESID 78 (N): CB 37.361 37.361 39.314 -1.953 RESID 79 (K): N 118.463 118.463 117.810 0.653 RESID 79 (K): HA 4.618 4.618 4.751 -0.133 RESID 79 (K): CA 53.572 53.572 55.399 -1.827 RESID 79 (K): CB 33.529 33.529 36.974 -3.445 RESID 80 (I): N 123.294 123.294 119.011 4.283 RESID 80 (I): HA 5.071 5.071 4.898 0.173 RESID 80 (I): CA 57.696 57.696 59.892 -2.196 RESID 80 (I): CB 38.260 38.260 41.043 -2.783 RESID 81 (A): N 130.466 130.466 127.202 3.264 RESID 81 (A): HA 5.036 5.036 4.828 0.208 RESID 81 (A): CA 48.222 48.222 51.265 -3.043 RESID 81 (A): CB 20.074 20.074 21.859 -1.785 RESID 82 (I): N 122.249 122.249 117.521 4.728 RESID 82 (I): HA 5.242 5.242 4.903 0.339 RESID 82 (I): CA 57.675 57.675 60.144 -2.469 RESID 82 (I): CB 37.792 37.792 41.915 -4.123 RESID 83 (L): N 129.605 129.605 122.166 7.439 RESID 83 (L): HA 4.954 4.954 4.919 0.035 RESID 83 (L): CA 51.332 51.332 54.115 -2.783 RESID 83 (L): CB 43.475 43.475 46.537 -3.062 RESID 84 (E): N 125.594 125.594 124.040 1.554 RESID 84 (E): HA 4.712 4.712 4.769 -0.057 RESID 84 (E): CA 54.390 54.390 54.757 -0.367 RESID 84 (E): CB 28.122 28.122 32.498 -4.376 RESID 85 (E): N 123.904 123.904 126.534 -2.630 RESID 85 (E): HA 4.429 4.429 4.189 0.240 RESID 85 (E): CA 53.896 53.896 56.572 -2.676 RESID 85 (E): CB 28.642 28.642 30.805 -2.163 RESID 86 (Y): N 123.323 123.323 119.277 4.046 RESID 86 (Y): HA 4.721 4.721 4.783 -0.062 RESID 86 (Y): CA 53.909 53.909 57.265 -3.356 RESID 86 (Y): CB 36.596 36.596 39.527 -2.931 N HA C CA CB H RESID 3 (E): 0.533 -0.130 ----- 2.643 -0.405 ----- RESID 4 (T): 11.836 0.272 ----- -2.201 -3.023 ----- RESID 5 (P): ----- ----- ----- -3.263 -2.001 ----- RESID 6 (L): 7.143 -0.281 ----- -0.582 -1.701 ----- RESID 8 (T): 3.796 -0.130 ----- -2.215 -4.157 ----- RESID 9 (A): 1.223 -0.409 ----- -1.854 -4.446 ----- RESID 10 (R): -0.354 -0.193 ----- -2.078 -3.511 ----- RESID 11 (H): -2.424 0.421 ----- -3.674 -2.678 ----- RESID 12 (M): -0.387 0.109 ----- -2.464 -3.789 ----- RESID 13 (S): 3.602 0.103 ----- -4.004 -1.925 ----- RESID 14 (K): 3.204 -0.128 ----- -1.385 -2.846 ----- RESID 15 (W): 1.167 -0.542 ----- -1.008 -2.994 ----- RESID 16 (E): -2.239 -1.192 ----- -2.321 -0.610 ----- RESID 17 (E): -1.738 -0.124 ----- -2.520 -2.353 ----- RESID 18 (I): 0.254 -0.110 ----- -2.223 -2.114 ----- RESID 19 (A): 1.415 -0.151 ----- -1.742 -3.227 ----- RESID 20 (V): -3.015 -0.283 ----- -1.800 -2.245 ----- RESID 21 (K): 0.749 -0.065 ----- -2.331 1.626 ----- RESID 22 (E): -1.222 -0.040 ----- -3.133 -3.420 ----- RESID 23 (A): 4.048 -0.242 ----- -0.568 -2.917 ----- RESID 24 (K): 1.995 -0.411 ----- -1.905 -4.450 ----- RESID 25 (K): -4.041 -0.208 ----- -2.333 -1.887 ----- RESID 26 (R): -1.873 0.012 ----- -3.387 -2.576 ----- RESID 27 (Y): -0.737 0.130 ----- -2.648 -2.906 ----- RESID 28 (P): ----- 0.364 ----- -2.639 -2.149 ----- RESID 29 (L): 0.725 0.246 ----- -3.382 -2.306 ----- RESID 30 (A): 4.665 -0.154 ----- -2.133 -2.479 ----- RESID 31 (Q): 2.246 -0.102 ----- -3.251 -3.771 ----- RESID 32 (V): 2.781 0.286 ----- -1.111 -4.417 ----- RESID 33 (L): 6.237 -0.536 ----- -0.837 -1.276 ----- RESID 34 (F): -4.297 -0.720 ----- -3.538 -2.934 ----- RESID 35 (K): -2.725 0.631 ----- -3.376 -0.164 ----- RESID 36 (Q): -4.203 0.507 ----- -2.376 -2.116 ----- RESID 37 (K): 4.006 0.529 ----- -3.013 -2.016 ----- RESID 38 (V): 7.722 -0.210 ----- -0.067 -2.455 ----- RESID 39 (W): -0.307 0.383 ----- -3.990 0.269 ----- RESID 40 (D): -2.393 0.106 ----- -1.903 -2.169 ----- RESID 41 (R): 0.449 0.289 ----- -2.194 -2.065 ----- RESID 42 (K): 2.593 0.156 ----- -1.385 -2.229 ----- RESID 43 (R): 0.530 0.308 ----- -4.274 -0.129 ----- RESID 44 (K): 1.545 -0.083 ----- -2.773 -1.933 ----- RESID 45 (D): 0.966 -0.065 ----- -3.085 -3.276 ----- RESID 46 (E): 0.805 -0.105 ----- -1.732 -3.612 ----- RESID 47 (A): 3.587 0.125 ----- -2.042 -3.524 ----- RESID 48 (V): -3.209 0.644 ----- -4.204 -2.304 ----- RESID 49 (K): 0.886 0.285 ----- -3.232 ----- ----- RESID 50 (Q): 0.636 0.385 ----- -2.014 -9.685 ----- RESID 51 (Y): 6.816 -0.060 ----- -2.198 -1.139 ----- RESID 52 (H): -0.964 0.502 ----- -4.008 -2.837 ----- RESID 53 (L): 1.852 0.584 ----- -3.463 -4.427 ----- RESID 54 (T): -0.410 0.224 ----- -1.831 -2.915 ----- RESID 55 (L): 4.278 -0.006 ----- -1.882 -0.953 ----- RESID 56 (R): -2.172 0.445 ----- -3.591 -1.195 ----- RESID 57 (E): 2.363 -0.169 ----- -3.516 -0.405 ----- RESID 58 (G): 10.202 ----- ----- -0.142 ----- ----- RESID 59 (S): 4.167 -0.033 ----- -2.950 -2.657 ----- RESID 60 (K): 1.304 0.274 ----- -2.947 -1.526 ----- RESID 61 (E): 1.133 0.367 ----- -2.741 -3.009 ----- RESID 62 (F): -0.083 0.168 ----- -2.895 -3.692 ----- RESID 63 (G): -0.995 ----- ----- -1.954 ----- ----- RESID 64 (V): -2.757 0.077 ----- -2.099 -0.622 ----- RESID 65 (F): -3.422 0.700 ----- -2.724 0.371 ----- RESID 66 (V): -1.989 1.063 ----- -5.659 -0.211 ----- RESID 67 (T): 5.139 ----- ----- -3.525 -3.217 ----- RESID 68 (I): 0.864 0.350 ----- -2.532 -1.570 ----- RESID 69 (S): -0.913 0.928 ----- -5.019 -2.050 ----- RESID 70 (F): 0.699 0.118 ----- -1.739 -1.243 ----- RESID 71 (D): 0.194 0.025 ----- -4.075 -2.636 ----- RESID 72 (P): ----- -0.113 ----- -2.425 -2.380 ----- RESID 73 (Y): -2.138 0.314 ----- -2.700 -2.814 ----- RESID 74 (S): 2.688 -0.083 ----- -2.047 -0.849 ----- RESID 75 (Q): -4.024 -0.341 ----- -1.688 -3.336 ----- RESID 76 (K): -1.460 -0.099 ----- -1.815 -2.248 ----- RESID 77 (V): -1.227 -0.103 ----- -0.845 -1.910 ----- RESID 78 (N): -2.250 0.274 ----- -3.650 -1.953 ----- RESID 79 (K): 0.653 -0.133 ----- -1.827 -3.445 ----- RESID 80 (I): 4.283 0.173 ----- -2.196 -2.783 ----- RESID 81 (A): 3.264 0.208 ----- -3.043 -1.785 ----- RESID 82 (I): 4.728 0.339 ----- -2.469 -4.123 ----- RESID 83 (L): 7.439 0.035 ----- -2.783 -3.062 ----- RESID 84 (E): 1.554 -0.057 ----- -0.367 -4.376 ----- RESID 85 (E): -2.630 0.240 ----- -2.676 -2.163 ----- RESID 86 (Y): 4.046 -0.062 ----- -3.356 -2.931 ----- DATA CS_STAT_INFO N RMS: 3.444 ppm Count: 81 Average Difference: -1.067 +/- 3.295 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 79 Average Difference: -0.074 +/- 0.354 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.706 ppm Count: 84 Average Difference: 2.436 +/- 1.186 ppm DATA CS_STAT_INFO CB RMS: 2.838 ppm Count: 81 Average Difference: 2.430 +/- 1.474 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.598 120.598 121.919 -1.321 RESID 2 (E): CA 53.965 53.965 56.328 -2.363 RESID 2 (E): CB 27.978 27.978 30.451 -2.473 RESID 3 (E): N 120.984 120.984 121.486 -0.502 RESID 3 (E): HA 4.198 4.198 4.196 0.002 RESID 3 (E): CA 60.035 60.035 56.733 3.302 RESID 3 (E): CB 30.268 30.268 31.710 -1.442 RESID 4 (T): N 117.936 117.936 110.057 7.879 RESID 4 (T): HA 4.665 4.665 4.857 -0.192 RESID 4 (T): CA 57.307 57.307 58.513 -1.206 RESID 4 (T): CB 67.215 67.215 70.548 -3.333 RESID 5 (P): CA 60.740 60.740 64.037 -3.297 RESID 5 (P): CB 29.700 29.700 32.044 -2.344 RESID 6 (L): N 122.097 122.097 115.928 6.169 RESID 6 (L): HA 4.381 4.381 4.735 -0.354 RESID 6 (L): CA 53.015 53.015 54.130 -1.115 RESID 6 (L): CB 40.054 40.054 41.390 -1.336 RESID 8 (T): N 116.987 116.987 116.891 0.096 RESID 8 (T): HA 4.348 4.348 4.149 0.199 RESID 8 (T): CA 59.340 59.340 63.485 -4.145 RESID 8 (T): CB 67.234 67.234 67.929 -0.695 RESID 9 (A): N 125.944 125.944 129.227 -3.283 RESID 9 (A): HA 4.374 4.374 4.495 -0.121 RESID 9 (A): CA 50.009 50.009 51.853 -1.844 RESID 9 (A): CB 16.807 16.807 21.073 -4.266 RESID 10 (R): N 119.637 119.637 120.018 -0.381 RESID 10 (R): HA 4.323 4.323 4.438 -0.115 RESID 10 (R): CA 53.532 53.532 55.936 -2.404 RESID 10 (R): CB 28.492 28.492 29.565 -1.073 RESID 11 (H): N 119.667 119.667 115.232 4.435 RESID 11 (H): HA 4.717 4.717 4.764 -0.047 RESID 11 (H): CA 52.790 52.790 54.516 -1.726 RESID 11 (H): CB 27.033 27.033 31.284 -4.251 RESID 12 (M): N 122.280 122.280 118.510 3.770 RESID 12 (M): HA 4.543 4.543 4.653 -0.110 RESID 12 (M): CA 53.058 53.058 54.125 -1.067 RESID 12 (M): CB 29.647 29.647 36.020 -6.373 RESID 13 (S): N 118.363 118.363 116.040 2.323 RESID 13 (S): HA 4.515 4.515 4.285 0.230 RESID 13 (S): CA 55.083 55.083 58.277 -3.194 RESID 13 (S): CB 62.243 62.243 64.416 -2.173 RESID 14 (K): N 123.039 123.039 121.746 1.293 RESID 14 (K): HA 3.926 3.926 3.849 0.077 RESID 14 (K): CA 55.880 55.880 58.012 -2.132 RESID 14 (K): CB 29.495 29.495 31.847 -2.352 RESID 15 (W): N 118.585 118.585 116.622 1.963 RESID 15 (W): HA 4.379 4.379 4.892 -0.513 RESID 15 (W): CA 55.569 55.569 56.528 -0.959 RESID 15 (W): CB 27.426 27.426 30.932 -3.506 RESID 16 (E): N 119.418 119.418 121.108 -1.690 RESID 16 (E): HA 2.976 2.976 3.293 -0.317 RESID 16 (E): CA 56.540 56.540 60.661 -4.121 RESID 16 (E): CB 27.787 27.787 29.283 -1.496 RESID 17 (E): N 117.377 117.377 117.768 -0.391 RESID 17 (E): HA 3.910 3.910 4.024 -0.114 RESID 17 (E): CA 56.898 56.898 59.366 -2.468 RESID 17 (E): CB 26.853 26.853 29.487 -2.634 RESID 18 (I): N 119.807 119.807 120.083 -0.276 RESID 18 (I): HA 3.668 3.668 3.773 -0.105 RESID 18 (I): CA 62.745 62.745 65.295 -2.550 RESID 18 (I): CB 35.663 35.663 37.810 -2.147 RESID 19 (A): N 121.744 121.744 123.196 -1.452 RESID 19 (A): HA 3.955 3.955 4.046 -0.091 RESID 19 (A): CA 53.443 53.443 55.440 -1.997 RESID 19 (A): CB 15.274 15.274 18.395 -3.121 RESID 20 (V): N 115.918 115.918 118.393 -2.475 RESID 20 (V): HA 3.399 3.399 3.533 -0.134 RESID 20 (V): CA 64.329 64.329 66.696 -2.367 RESID 20 (V): CB 29.404 29.404 30.874 -1.470 RESID 21 (K): N 119.785 119.785 120.160 -0.375 RESID 21 (K): HA 3.921 3.921 3.942 -0.021 RESID 21 (K): CA 57.442 57.442 60.236 -2.793 RESID 21 (K): CB 33.512 33.512 32.249 1.263 RESID 22 (E): N 118.955 118.955 118.903 0.052 RESID 22 (E): HA 4.069 4.069 4.100 -0.031 RESID 22 (E): CA 56.261 56.261 59.291 -3.030 RESID 22 (E): CB 26.096 26.096 29.377 -3.281 RESID 23 (A): N 122.253 122.253 120.191 2.062 RESID 23 (A): HA 4.101 4.101 4.206 -0.105 RESID 23 (A): CA 53.226 53.226 54.561 -1.335 RESID 23 (A): CB 15.509 15.509 18.663 -3.154 RESID 24 (K): N 116.889 116.889 116.031 0.858 RESID 24 (K): HA 4.019 4.019 4.334 -0.315 RESID 24 (K): CA 55.745 55.745 58.363 -2.618 RESID 24 (K): CB 29.185 29.185 33.126 -3.941 RESID 25 (K): N 117.772 117.772 120.568 -2.796 RESID 25 (K): HA 4.023 4.023 4.270 -0.247 RESID 25 (K): CA 56.340 56.340 58.736 -2.396 RESID 25 (K): CB 30.202 30.202 32.202 -2.000 RESID 26 (R): N 117.176 117.176 119.350 -2.174 RESID 26 (R): HA 4.057 4.057 4.208 -0.151 RESID 26 (R): CA 53.991 53.991 57.022 -3.031 RESID 26 (R): CB 28.034 28.034 30.975 -2.941 RESID 27 (Y): N 117.344 117.344 118.717 -1.373 RESID 27 (Y): HA 5.082 5.082 4.870 0.212 RESID 27 (Y): CA 52.558 52.558 55.593 -3.035 RESID 27 (Y): CB 35.987 35.987 39.337 -3.350 RESID 28 (P): HA 4.749 4.749 4.410 0.339 RESID 28 (P): CA 62.393 62.393 64.362 -1.969 RESID 28 (P): CB 29.855 29.855 32.204 -2.349 RESID 29 (L): N 117.758 117.758 119.457 -1.699 RESID 29 (L): HA 4.589 4.589 4.228 0.361 RESID 29 (L): CA 51.574 51.574 56.039 -4.465 RESID 29 (L): CB 38.890 38.890 42.020 -3.130 RESID 30 (A): N 122.493 122.493 116.635 5.858 RESID 30 (A): HA 4.851 4.851 4.868 -0.017 RESID 30 (A): CA 48.855 48.855 50.669 -1.814 RESID 30 (A): CB 19.668 19.668 22.165 -2.497 RESID 31 (Q): N 118.936 118.936 118.207 0.729 RESID 31 (Q): HA 4.639 4.639 4.748 -0.109 RESID 31 (Q): CA 51.271 51.271 53.538 -2.267 RESID 31 (Q): CB 28.843 28.843 32.248 -3.405 RESID 32 (V): N 123.815 123.815 122.504 1.311 RESID 32 (V): HA 4.665 4.665 3.894 0.771 RESID 32 (V): CA 60.265 60.265 63.146 -2.881 RESID 32 (V): CB 28.878 28.878 32.269 -3.391 RESID 33 (L): N 128.709 128.709 123.137 5.572 RESID 33 (L): HA 4.242 4.242 4.696 -0.454 RESID 33 (L): CA 53.383 53.383 54.703 -1.320 RESID 33 (L): CB 41.123 41.123 42.927 -1.804 RESID 34 (F): N 114.779 114.779 119.091 -4.312 RESID 34 (F): HA 3.906 3.906 4.756 -0.850 RESID 34 (F): CA 53.915 53.915 56.943 -3.028 RESID 34 (F): CB 40.653 40.653 42.538 -1.885 RESID 35 (K): N 120.077 120.077 121.862 -1.785 RESID 35 (K): HA 5.238 5.238 4.545 0.693 RESID 35 (K): CA 52.297 52.297 56.420 -4.123 RESID 35 (K): CB 32.998 32.998 34.017 -1.019 RESID 36 (Q): N 119.491 119.491 122.455 -2.964 RESID 36 (Q): HA 5.236 5.236 4.695 0.541 RESID 36 (Q): CA 52.197 52.197 55.275 -3.078 RESID 36 (Q): CB 30.609 30.609 31.919 -1.310 RESID 37 (K): N 128.471 128.471 122.941 5.530 RESID 37 (K): HA 4.795 4.795 4.468 0.327 RESID 37 (K): CA 54.661 54.661 57.290 -2.629 RESID 37 (K): CB 31.273 31.273 33.645 -2.372 RESID 38 (V): N 125.112 125.112 115.587 9.525 RESID 38 (V): HA 4.337 4.337 4.560 -0.223 RESID 38 (V): CA 60.252 60.252 60.219 0.033 RESID 38 (V): CB 30.720 30.720 33.815 -3.095 RESID 39 (W): N 123.085 123.085 123.899 -0.814 RESID 39 (W): HA 4.849 4.849 4.474 0.375 RESID 39 (W): CA 54.206 54.206 58.231 -4.025 RESID 39 (W): CB 30.461 30.461 30.131 0.330 RESID 40 (D): N 123.000 123.000 122.244 0.756 RESID 40 (D): HA 5.128 5.128 4.573 0.555 RESID 40 (D): CA 51.105 51.105 53.126 -2.021 RESID 40 (D): CB 41.077 41.077 43.218 -2.141 RESID 41 (R): N 123.259 123.259 122.425 0.834 RESID 41 (R): HA 4.548 4.548 4.082 0.466 RESID 41 (R): CA 52.623 52.623 55.145 -2.522 RESID 41 (R): CB 31.417 31.417 31.667 -0.250 RESID 42 (K): N 124.798 124.798 125.343 -0.545 RESID 42 (K): HA 4.688 4.688 4.083 0.605 RESID 42 (K): CA 53.773 53.773 55.966 -2.193 RESID 42 (K): CB 31.787 31.787 33.652 -1.865 RESID 43 (R): N 124.461 124.461 123.895 0.566 RESID 43 (R): HA 4.649 4.649 4.463 0.186 RESID 43 (R): CA 52.179 52.179 54.776 -2.597 RESID 43 (R): CB 30.149 30.149 29.956 0.194 RESID 44 (K): N 121.297 121.297 120.772 0.525 RESID 44 (K): HA 4.023 4.023 4.175 -0.152 RESID 44 (K): CA 56.636 56.636 58.486 -1.850 RESID 44 (K): CB 30.112 30.112 32.543 -2.431 RESID 45 (D): N 115.145 115.145 119.648 -4.503 RESID 45 (D): HA 4.750 4.750 5.000 -0.250 RESID 45 (D): CA 51.100 51.100 53.735 -2.635 RESID 45 (D): CB 38.693 38.693 40.722 -2.029 RESID 46 (E): N 118.274 118.274 118.130 0.144 RESID 46 (E): HA 4.467 4.467 4.548 -0.081 RESID 46 (E): CA 53.722 53.722 56.304 -2.582 RESID 46 (E): CB 30.070 30.070 33.559 -3.490 RESID 47 (A): N 127.506 127.506 123.273 4.233 RESID 47 (A): HA 4.694 4.694 4.492 0.202 RESID 47 (A): CA 48.108 48.108 50.643 -2.535 RESID 47 (A): CB 18.842 18.842 21.838 -2.996 RESID 48 (V): N 118.088 118.088 121.168 -3.080 RESID 48 (V): HA 5.345 5.345 4.314 1.031 RESID 48 (V): CA 57.625 57.625 61.640 -4.015 RESID 48 (V): CB 33.496 33.496 34.318 -0.822 RESID 49 (K): N 124.725 124.725 126.434 -1.709 RESID 49 (K): HA 5.357 5.357 4.699 0.658 RESID 49 (K): CA 52.039 52.039 55.693 -3.654 RESID 50 (Q): N 121.028 121.028 121.848 -0.820 RESID 50 (Q): HA 4.986 4.986 4.498 0.488 RESID 50 (Q): CA 52.113 52.113 54.138 -2.025 RESID 50 (Q): CB 23.684 23.684 33.708 -10.024 RESID 51 (Y): N 124.549 124.549 116.320 8.229 RESID 51 (Y): HA 5.218 5.218 5.045 0.173 RESID 51 (Y): CA 54.550 54.550 57.028 -2.478 RESID 51 (Y): CB 40.280 40.280 42.686 -2.406 RESID 52 (H): N 121.301 121.301 121.066 0.235 RESID 52 (H): HA 5.219 5.219 5.459 -0.240 RESID 52 (H): CA 51.708 51.708 53.371 -1.663 RESID 52 (H): CB 28.907 28.907 33.181 -4.274 RESID 53 (L): N 127.743 127.743 127.692 0.051 RESID 53 (L): HA 5.208 5.208 4.680 0.528 RESID 53 (L): CA 50.887 50.887 52.914 -2.027 RESID 53 (L): CB 42.084 42.084 44.866 -2.782 RESID 54 (T): N 117.996 117.996 121.291 -3.295 RESID 54 (T): HA 4.600 4.600 4.156 0.444 RESID 54 (T): CA 59.774 59.774 62.906 -3.132 RESID 54 (T): CB 67.153 67.153 68.939 -1.786 RESID 55 (L): N 129.329 129.329 126.860 2.469 RESID 55 (L): HA 5.074 5.074 4.692 0.382 RESID 55 (L): CA 50.769 50.769 53.677 -2.908 RESID 55 (L): CB 42.090 42.090 41.830 0.260 RESID 56 (R): N 117.231 117.231 119.876 -2.645 RESID 56 (R): HA 5.357 5.357 4.918 0.439 RESID 56 (R): CA 51.875 51.875 54.964 -3.089 RESID 56 (R): CB 31.945 31.945 33.815 -1.870 RESID 57 (E): N 128.411 128.411 128.569 -0.158 RESID 57 (E): HA 4.691 4.691 4.821 -0.130 RESID 57 (E): CA 52.864 52.864 55.081 -2.217 RESID 57 (E): CB 29.942 29.942 31.955 -2.013 RESID 58 (G): N 118.265 118.265 116.761 1.504 RESID 58 (G): CA 44.943 44.943 47.299 -2.356 RESID 59 (S): N 122.061 122.061 119.721 2.340 RESID 59 (S): HA 4.567 4.567 4.675 -0.108 RESID 59 (S): CA 55.730 55.730 57.697 -1.967 RESID 59 (S): CB 61.262 61.262 63.478 -2.216 RESID 60 (K): N 124.154 124.154 122.216 1.938 RESID 60 (K): HA 4.620 4.620 4.704 -0.084 RESID 60 (K): CA 53.444 53.444 55.952 -2.507 RESID 60 (K): CB 32.144 32.144 35.848 -3.704 RESID 61 (E): N 125.701 125.701 122.268 3.433 RESID 61 (E): HA 5.514 5.514 5.401 0.113 RESID 61 (E): CA 52.106 52.106 55.240 -3.134 RESID 61 (E): CB 29.540 29.540 33.090 -3.550 RESID 62 (F): N 121.360 121.360 117.266 4.094 RESID 62 (F): HA 5.046 5.046 4.863 0.183 RESID 62 (F): CA 53.363 53.363 56.401 -3.038 RESID 62 (F): CB 37.799 37.799 39.721 -1.922 RESID 63 (G): N 107.546 107.546 106.153 1.393 RESID 63 (G): CA 41.632 41.632 43.582 -1.950 RESID 64 (V): N 115.031 115.031 116.284 -1.253 RESID 64 (V): HA 5.020 5.020 4.724 0.296 RESID 64 (V): CA 57.030 57.030 59.786 -2.756 RESID 64 (V): CB 34.152 34.152 34.762 -0.610 RESID 65 (F): N 122.208 122.208 125.298 -3.090 RESID 65 (F): HA 5.632 5.632 4.905 0.727 RESID 65 (F): CA 54.000 54.000 56.864 -2.864 RESID 65 (F): CB 39.295 39.295 38.989 0.306 RESID 66 (V): N 123.832 123.832 124.973 -1.141 RESID 66 (V): HA 5.157 5.157 4.082 1.075 RESID 66 (V): CA 58.634 58.634 63.032 -4.398 RESID 66 (V): CB 32.312 32.312 32.053 0.259 RESID 67 (T): N 125.293 125.293 122.325 2.968 RESID 67 (T): CA 57.150 57.150 61.431 -4.280 RESID 67 (T): CB 67.050 67.050 70.194 -3.144 RESID 68 (I): N 128.624 128.624 127.535 1.089 RESID 68 (I): HA 4.863 4.863 4.492 0.371 RESID 68 (I): CA 58.233 58.233 60.343 -2.111 RESID 68 (I): CB 39.314 39.314 41.039 -1.725 RESID 69 (S): N 122.023 122.023 122.198 -0.175 RESID 69 (S): HA 5.804 5.804 5.061 0.743 RESID 69 (S): CA 53.530 53.530 56.969 -3.439 RESID 69 (S): CB 61.921 61.921 64.299 -2.378 RESID 70 (F): N 123.800 123.800 121.722 2.078 RESID 70 (F): HA 5.377 5.377 5.495 -0.118 RESID 70 (F): CA 53.143 53.143 55.155 -2.012 RESID 70 (F): CB 40.368 40.368 42.084 -1.716 RESID 71 (D): N 121.547 121.547 118.932 2.615 RESID 71 (D): HA 5.099 5.099 5.100 -0.001 RESID 71 (D): CA 48.222 48.222 50.383 -2.161 RESID 71 (D): CB 40.845 40.845 44.304 -3.459 RESID 72 (P): HA 4.365 4.365 4.455 -0.090 RESID 72 (P): CA 61.599 61.599 64.636 -3.037 RESID 72 (P): CB 29.666 29.666 32.199 -2.533 RESID 73 (Y): N 118.085 118.085 119.176 -1.091 RESID 73 (Y): HA 4.626 4.626 4.322 0.304 RESID 73 (Y): CA 57.330 57.330 60.272 -2.942 RESID 73 (Y): CB 35.580 35.580 38.435 -2.855 RESID 74 (S): N 113.942 113.942 110.676 3.266 RESID 74 (S): HA 4.506 4.506 4.638 -0.132 RESID 74 (S): CA 56.253 56.253 58.212 -1.959 RESID 74 (S): CB 62.670 62.670 63.779 -1.109 RESID 75 (Q): N 115.717 115.717 117.880 -2.163 RESID 75 (Q): HA 4.244 4.244 4.565 -0.321 RESID 75 (Q): CA 55.572 55.572 57.061 -1.489 RESID 75 (Q): CB 23.623 23.623 26.633 -3.010 RESID 76 (K): N 119.205 119.205 119.971 -0.766 RESID 76 (K): HA 4.444 4.444 4.386 0.058 RESID 76 (K): CA 54.013 54.013 55.862 -1.849 RESID 76 (K): CB 31.375 31.375 32.419 -1.044 RESID 77 (V): N 125.587 125.587 127.705 -2.118 RESID 77 (V): HA 4.004 4.004 3.832 0.172 RESID 77 (V): CA 61.558 61.558 63.972 -2.414 RESID 77 (V): CB 30.401 30.401 31.700 -1.298 RESID 78 (N): N 126.604 126.604 128.320 -1.716 RESID 78 (N): HA 4.950 4.950 4.794 0.156 RESID 78 (N): CA 51.577 51.577 54.581 -3.004 RESID 78 (N): CB 37.361 37.361 39.498 -2.137 RESID 79 (K): N 118.463 118.463 118.568 -0.105 RESID 79 (K): HA 4.618 4.618 4.728 -0.110 RESID 79 (K): CA 53.572 53.572 55.497 -1.925 RESID 79 (K): CB 33.529 33.529 37.199 -3.670 RESID 80 (I): N 123.294 123.294 119.995 3.299 RESID 80 (I): HA 5.071 5.071 4.734 0.337 RESID 80 (I): CA 57.696 57.696 60.066 -2.370 RESID 80 (I): CB 38.260 38.260 40.339 -2.079 RESID 81 (A): N 130.466 130.466 128.883 1.583 RESID 81 (A): HA 5.036 5.036 4.798 0.238 RESID 81 (A): CA 48.222 48.222 51.041 -2.819 RESID 81 (A): CB 20.074 20.074 22.363 -2.289 RESID 82 (I): N 122.249 122.249 118.273 3.976 RESID 82 (I): HA 5.242 5.242 4.532 0.710 RESID 82 (I): CA 57.675 57.675 60.328 -2.654 RESID 82 (I): CB 37.792 37.792 41.536 -3.744 RESID 83 (L): N 129.605 129.605 124.498 5.107 RESID 83 (L): HA 4.954 4.954 4.835 0.119 RESID 83 (L): CA 51.332 51.332 54.021 -2.689 RESID 83 (L): CB 43.475 43.475 46.614 -3.139 RESID 84 (E): N 125.594 125.594 121.587 4.007 RESID 84 (E): HA 4.712 4.712 4.853 -0.141 RESID 84 (E): CA 54.390 54.390 55.183 -0.793 RESID 84 (E): CB 28.122 28.122 33.327 -5.205 RESID 85 (E): N 123.904 123.904 124.996 -1.092 RESID 85 (E): HA 4.429 4.429 4.725 -0.296 RESID 85 (E): CA 53.896 53.896 55.323 -1.427 RESID 85 (E): CB 28.642 28.642 32.307 -3.665 RESID 86 (Y): N 123.323 123.323 122.260 1.063 RESID 86 (Y): HA 4.721 4.721 4.834 -0.113 RESID 86 (Y): CA 53.909 53.909 56.745 -2.836 RESID 86 (Y): CB 36.596 36.596 39.184 -2.587 N HA C CA CB H RESID 3 (E): -0.502 0.002 ----- 3.302 -1.442 ----- RESID 4 (T): 7.879 -0.192 ----- -1.206 -3.333 ----- RESID 5 (P): ----- ----- ----- -3.297 -2.344 ----- RESID 6 (L): 6.169 -0.354 ----- -1.115 -1.336 ----- RESID 8 (T): 0.096 0.199 ----- -4.145 -0.695 ----- RESID 9 (A): -3.283 -0.121 ----- -1.844 -4.266 ----- RESID 10 (R): -0.381 -0.115 ----- -2.404 -1.073 ----- RESID 11 (H): 4.435 -0.047 ----- -1.726 -4.251 ----- RESID 12 (M): 3.770 -0.110 ----- -1.067 -6.373 ----- RESID 13 (S): 2.323 0.230 ----- -3.194 -2.173 ----- RESID 14 (K): 1.293 0.077 ----- -2.132 -2.352 ----- RESID 15 (W): 1.963 -0.513 ----- -0.959 -3.506 ----- RESID 16 (E): -1.690 -0.317 ----- -4.121 -1.496 ----- RESID 17 (E): -0.391 -0.114 ----- -2.468 -2.634 ----- RESID 18 (I): -0.276 -0.105 ----- -2.550 -2.147 ----- RESID 19 (A): -1.452 -0.091 ----- -1.997 -3.121 ----- RESID 20 (V): -2.475 -0.134 ----- -2.367 -1.470 ----- RESID 21 (K): -0.375 -0.021 ----- -2.793 1.263 ----- RESID 22 (E): 0.052 -0.031 ----- -3.030 -3.281 ----- RESID 23 (A): 2.062 -0.105 ----- -1.335 -3.154 ----- RESID 24 (K): 0.858 -0.315 ----- -2.618 -3.941 ----- RESID 25 (K): -2.796 -0.247 ----- -2.396 -2.000 ----- RESID 26 (R): -2.174 -0.151 ----- -3.031 -2.941 ----- RESID 27 (Y): -1.373 0.212 ----- -3.035 -3.350 ----- RESID 28 (P): ----- 0.339 ----- -1.969 -2.349 ----- RESID 29 (L): -1.699 0.361 ----- -4.465 -3.130 ----- RESID 30 (A): 5.858 -0.017 ----- -1.814 -2.497 ----- RESID 31 (Q): 0.729 -0.109 ----- -2.267 -3.405 ----- RESID 32 (V): 1.311 0.771 ----- -2.881 -3.391 ----- RESID 33 (L): 5.572 -0.454 ----- -1.320 -1.804 ----- RESID 34 (F): -4.312 -0.850 ----- -3.028 -1.885 ----- RESID 35 (K): -1.785 0.693 ----- -4.123 -1.019 ----- RESID 36 (Q): -2.964 0.541 ----- -3.078 -1.310 ----- RESID 37 (K): 5.530 0.327 ----- -2.629 -2.372 ----- RESID 38 (V): 9.525 -0.223 ----- 0.033 -3.095 ----- RESID 39 (W): -0.814 0.375 ----- -4.025 0.330 ----- RESID 40 (D): 0.756 0.555 ----- -2.021 -2.141 ----- RESID 41 (R): 0.834 0.466 ----- -2.522 -0.250 ----- RESID 42 (K): -0.545 0.605 ----- -2.193 -1.865 ----- RESID 43 (R): 0.566 0.186 ----- -2.597 0.194 ----- RESID 44 (K): 0.525 -0.152 ----- -1.850 -2.431 ----- RESID 45 (D): -4.503 -0.250 ----- -2.635 -2.029 ----- RESID 46 (E): 0.144 -0.081 ----- -2.582 -3.490 ----- RESID 47 (A): 4.233 0.202 ----- -2.535 -2.996 ----- RESID 48 (V): -3.080 1.031 ----- -4.015 -0.822 ----- RESID 49 (K): -1.709 0.658 ----- -3.654 ----- ----- RESID 50 (Q): -0.820 0.488 ----- -2.025 -10.024 ----- RESID 51 (Y): 8.229 0.173 ----- -2.478 -2.406 ----- RESID 52 (H): 0.235 -0.240 ----- -1.663 -4.274 ----- RESID 53 (L): 0.051 0.528 ----- -2.027 -2.782 ----- RESID 54 (T): -3.295 0.444 ----- -3.132 -1.786 ----- RESID 55 (L): 2.469 0.382 ----- -2.908 0.260 ----- RESID 56 (R): -2.645 0.439 ----- -3.089 -1.870 ----- RESID 57 (E): -0.158 -0.130 ----- -2.217 -2.013 ----- RESID 58 (G): 1.504 ----- ----- -2.356 ----- ----- RESID 59 (S): 2.340 -0.108 ----- -1.967 -2.216 ----- RESID 60 (K): 1.938 -0.084 ----- -2.507 -3.704 ----- RESID 61 (E): 3.433 0.113 ----- -3.134 -3.550 ----- RESID 62 (F): 4.094 0.183 ----- -3.038 -1.922 ----- RESID 63 (G): 1.393 ----- ----- -1.950 ----- ----- RESID 64 (V): -1.253 0.296 ----- -2.756 -0.610 ----- RESID 65 (F): -3.090 0.727 ----- -2.864 0.306 ----- RESID 66 (V): -1.141 1.075 ----- -4.398 0.259 ----- RESID 67 (T): 2.968 ----- ----- -4.280 -3.144 ----- RESID 68 (I): 1.089 0.371 ----- -2.111 -1.725 ----- RESID 69 (S): -0.175 0.743 ----- -3.439 -2.378 ----- RESID 70 (F): 2.078 -0.118 ----- -2.012 -1.716 ----- RESID 71 (D): 2.615 -0.001 ----- -2.161 -3.459 ----- RESID 72 (P): ----- -0.090 ----- -3.037 -2.533 ----- RESID 73 (Y): -1.091 0.304 ----- -2.942 -2.855 ----- RESID 74 (S): 3.266 -0.132 ----- -1.959 -1.109 ----- RESID 75 (Q): -2.163 -0.321 ----- -1.489 -3.010 ----- RESID 76 (K): -0.766 0.058 ----- -1.849 -1.044 ----- RESID 77 (V): -2.118 0.172 ----- -2.414 -1.298 ----- RESID 78 (N): -1.716 0.156 ----- -3.004 -2.137 ----- RESID 79 (K): -0.105 -0.110 ----- -1.925 -3.670 ----- RESID 80 (I): 3.299 0.337 ----- -2.370 -2.079 ----- RESID 81 (A): 1.583 0.238 ----- -2.819 -2.289 ----- RESID 82 (I): 3.976 0.710 ----- -2.654 -3.744 ----- RESID 83 (L): 5.107 0.119 ----- -2.689 -3.139 ----- RESID 84 (E): 4.007 -0.141 ----- -0.793 -5.205 ----- RESID 85 (E): -1.092 -0.296 ----- -1.427 -3.665 ----- RESID 86 (Y): 1.063 -0.113 ----- -2.836 -2.587 ----- DATA CS_STAT_INFO N RMS: 3.004 ppm Count: 81 Average Difference: -0.762 +/- 2.924 ppm DATA CS_STAT_INFO HA RMS: 0.376 ppm Count: 79 Average Difference: -0.111 +/- 0.361 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.656 ppm Count: 84 Average Difference: 2.438 +/- 1.060 ppm DATA CS_STAT_INFO CB RMS: 2.861 ppm Count: 81 Average Difference: 2.405 +/- 1.560 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.598 120.598 121.308 -0.710 RESID 2 (E): CA 53.965 53.965 56.448 -2.483 RESID 2 (E): CB 27.978 27.978 31.617 -3.639 RESID 3 (E): N 120.984 120.984 119.801 1.183 RESID 3 (E): HA 4.198 4.198 4.181 0.017 RESID 3 (E): CA 60.035 60.035 57.701 2.334 RESID 3 (E): CB 30.268 30.268 30.251 0.017 RESID 4 (T): N 117.936 117.936 108.457 9.479 RESID 4 (T): HA 4.665 4.665 4.534 0.131 RESID 4 (T): CA 57.307 57.307 59.421 -2.114 RESID 4 (T): CB 67.215 67.215 70.800 -3.585 RESID 5 (P): CA 60.740 60.740 63.030 -2.290 RESID 5 (P): CB 29.700 29.700 31.900 -2.200 RESID 6 (L): N 122.097 122.097 122.856 -0.759 RESID 6 (L): HA 4.381 4.381 4.278 0.103 RESID 6 (L): CA 53.015 53.015 55.130 -2.115 RESID 6 (L): CB 40.054 40.054 41.055 -1.001 RESID 8 (T): N 116.987 116.987 114.780 2.207 RESID 8 (T): HA 4.348 4.348 4.301 0.047 RESID 8 (T): CA 59.340 59.340 62.532 -3.192 RESID 8 (T): CB 67.234 67.234 69.446 -2.212 RESID 9 (A): N 125.944 125.944 127.223 -1.279 RESID 9 (A): HA 4.374 4.374 4.558 -0.184 RESID 9 (A): CA 50.009 50.009 52.160 -2.151 RESID 9 (A): CB 16.807 16.807 19.781 -2.974 RESID 10 (R): N 119.637 119.637 120.956 -1.319 RESID 10 (R): HA 4.323 4.323 4.771 -0.448 RESID 10 (R): CA 53.532 53.532 55.144 -1.612 RESID 10 (R): CB 28.492 28.492 31.479 -2.987 RESID 11 (H): N 119.667 119.667 118.351 1.316 RESID 11 (H): HA 4.717 4.717 4.461 0.256 RESID 11 (H): CA 52.790 52.790 55.902 -3.112 RESID 11 (H): CB 27.033 27.033 30.134 -3.101 RESID 12 (M): N 122.280 122.280 119.867 2.413 RESID 12 (M): HA 4.543 4.543 4.532 0.011 RESID 12 (M): CA 53.058 53.058 54.133 -1.075 RESID 12 (M): CB 29.647 29.647 35.215 -5.568 RESID 13 (S): N 118.363 118.363 114.911 3.452 RESID 13 (S): HA 4.515 4.515 4.342 0.173 RESID 13 (S): CA 55.083 55.083 58.776 -3.693 RESID 13 (S): CB 62.243 62.243 63.865 -1.622 RESID 14 (K): N 123.039 123.039 120.904 2.135 RESID 14 (K): HA 3.926 3.926 4.107 -0.181 RESID 14 (K): CA 55.880 55.880 57.343 -1.463 RESID 14 (K): CB 29.495 29.495 32.599 -3.104 RESID 15 (W): N 118.585 118.585 118.831 -0.246 RESID 15 (W): HA 4.379 4.379 4.894 -0.515 RESID 15 (W): CA 55.569 55.569 57.033 -1.464 RESID 15 (W): CB 27.426 27.426 30.421 -2.994 RESID 16 (E): N 119.418 119.418 121.707 -2.289 RESID 16 (E): HA 2.976 2.976 3.974 -0.998 RESID 16 (E): CA 56.540 56.540 59.386 -2.846 RESID 16 (E): CB 27.787 27.787 28.059 -0.272 RESID 17 (E): N 117.377 117.377 120.034 -2.657 RESID 17 (E): HA 3.910 3.910 4.040 -0.130 RESID 17 (E): CA 56.898 56.898 59.671 -2.773 RESID 17 (E): CB 26.853 26.853 29.026 -2.173 RESID 18 (I): N 119.807 119.807 119.591 0.216 RESID 18 (I): HA 3.668 3.668 3.764 -0.096 RESID 18 (I): CA 62.745 62.745 65.107 -2.362 RESID 18 (I): CB 35.663 35.663 37.755 -2.092 RESID 19 (A): N 121.744 121.744 123.357 -1.613 RESID 19 (A): HA 3.955 3.955 4.042 -0.087 RESID 19 (A): CA 53.443 53.443 55.445 -2.002 RESID 19 (A): CB 15.274 15.274 18.356 -3.082 RESID 20 (V): N 115.918 115.918 118.158 -2.240 RESID 20 (V): HA 3.399 3.399 3.492 -0.093 RESID 20 (V): CA 64.329 64.329 66.497 -2.168 RESID 20 (V): CB 29.404 29.404 31.768 -2.364 RESID 21 (K): N 119.785 119.785 118.427 1.358 RESID 21 (K): HA 3.921 3.921 4.056 -0.135 RESID 21 (K): CA 57.442 57.442 59.380 -1.938 RESID 21 (K): CB 33.512 33.512 31.929 1.583 RESID 22 (E): N 118.955 118.955 120.321 -1.366 RESID 22 (E): HA 4.069 4.069 4.037 0.032 RESID 22 (E): CA 56.261 56.261 59.501 -3.240 RESID 22 (E): CB 26.096 26.096 29.485 -3.389 RESID 23 (A): N 122.253 122.253 118.805 3.448 RESID 23 (A): HA 4.101 4.101 4.287 -0.186 RESID 23 (A): CA 53.226 53.226 54.534 -1.308 RESID 23 (A): CB 15.509 15.509 18.733 -3.224 RESID 24 (K): N 116.889 116.889 115.916 0.973 RESID 24 (K): HA 4.019 4.019 4.355 -0.336 RESID 24 (K): CA 55.745 55.745 58.202 -2.457 RESID 24 (K): CB 29.185 29.185 32.978 -3.793 RESID 25 (K): N 117.772 117.772 122.231 -4.459 RESID 25 (K): HA 4.023 4.023 4.044 -0.021 RESID 25 (K): CA 56.340 56.340 59.384 -3.044 RESID 25 (K): CB 30.202 30.202 32.391 -2.189 RESID 26 (R): N 117.176 117.176 117.963 -0.787 RESID 26 (R): HA 4.057 4.057 4.095 -0.038 RESID 26 (R): CA 53.991 53.991 57.187 -3.196 RESID 26 (R): CB 28.034 28.034 30.783 -2.749 RESID 27 (Y): N 117.344 117.344 118.675 -1.331 RESID 27 (Y): HA 5.082 5.082 4.944 0.138 RESID 27 (Y): CA 52.558 52.558 55.403 -2.845 RESID 27 (Y): CB 35.987 35.987 39.339 -3.352 RESID 28 (P): HA 4.749 4.749 4.516 0.233 RESID 28 (P): CA 62.393 62.393 64.543 -2.150 RESID 28 (P): CB 29.855 29.855 32.152 -2.297 RESID 29 (L): N 117.758 117.758 118.037 -0.279 RESID 29 (L): HA 4.589 4.589 4.455 0.134 RESID 29 (L): CA 51.574 51.574 54.453 -2.879 RESID 29 (L): CB 38.890 38.890 41.855 -2.965 RESID 30 (A): N 122.493 122.493 118.217 4.276 RESID 30 (A): HA 4.851 4.851 4.936 -0.085 RESID 30 (A): CA 48.855 48.855 50.631 -1.776 RESID 30 (A): CB 19.668 19.668 22.060 -2.392 RESID 31 (Q): N 118.936 118.936 116.798 2.138 RESID 31 (Q): HA 4.639 4.639 4.830 -0.191 RESID 31 (Q): CA 51.271 51.271 53.215 -1.944 RESID 31 (Q): CB 28.843 28.843 32.205 -3.362 RESID 32 (V): N 123.815 123.815 120.967 2.848 RESID 32 (V): HA 4.665 4.665 3.930 0.735 RESID 32 (V): CA 60.265 60.265 63.000 -2.735 RESID 32 (V): CB 28.878 28.878 32.017 -3.139 RESID 33 (L): N 128.709 128.709 121.430 7.279 RESID 33 (L): HA 4.242 4.242 4.718 -0.476 RESID 33 (L): CA 53.383 53.383 55.205 -1.821 RESID 33 (L): CB 41.123 41.123 42.724 -1.601 RESID 34 (F): N 114.779 114.779 119.442 -4.663 RESID 34 (F): HA 3.906 3.906 4.698 -0.792 RESID 34 (F): CA 53.915 53.915 57.656 -3.741 RESID 34 (F): CB 40.653 40.653 42.717 -2.064 RESID 35 (K): N 120.077 120.077 124.999 -4.922 RESID 35 (K): HA 5.238 5.238 4.600 0.638 RESID 35 (K): CA 52.297 52.297 55.420 -3.123 RESID 35 (K): CB 32.998 32.998 33.007 -0.009 RESID 36 (Q): N 119.491 119.491 120.680 -1.189 RESID 36 (Q): HA 5.236 5.236 4.764 0.472 RESID 36 (Q): CA 52.197 52.197 54.044 -1.847 RESID 36 (Q): CB 30.609 30.609 31.756 -1.147 RESID 37 (K): N 128.471 128.471 121.376 7.095 RESID 37 (K): HA 4.795 4.795 4.767 0.028 RESID 37 (K): CA 54.661 54.661 55.780 -1.119 RESID 37 (K): CB 31.273 31.273 34.189 -2.916 RESID 38 (V): N 125.112 125.112 118.593 6.519 RESID 38 (V): HA 4.337 4.337 4.400 -0.063 RESID 38 (V): CA 60.252 60.252 62.984 -2.732 RESID 38 (V): CB 30.720 30.720 33.036 -2.316 RESID 39 (W): N 123.085 123.085 122.025 1.060 RESID 39 (W): HA 4.849 4.849 4.742 0.107 RESID 39 (W): CA 54.206 54.206 57.612 -3.406 RESID 39 (W): CB 30.461 30.461 32.387 -1.926 RESID 40 (D): N 123.000 123.000 120.512 2.488 RESID 40 (D): HA 5.128 5.128 4.582 0.546 RESID 40 (D): CA 51.105 51.105 53.515 -2.410 RESID 40 (D): CB 41.077 41.077 42.105 -1.028 RESID 41 (R): N 123.259 123.259 118.618 4.641 RESID 41 (R): HA 4.548 4.548 4.117 0.431 RESID 41 (R): CA 52.623 52.623 55.477 -2.854 RESID 41 (R): CB 31.417 31.417 30.550 0.867 RESID 42 (K): N 124.798 124.798 119.026 5.772 RESID 42 (K): HA 4.688 4.688 4.246 0.442 RESID 42 (K): CA 53.773 53.773 54.342 -0.569 RESID 42 (K): CB 31.787 31.787 35.412 -3.625 RESID 43 (R): N 124.461 124.461 121.491 2.970 RESID 43 (R): HA 4.649 4.649 4.545 0.104 RESID 43 (R): CA 52.179 52.179 56.059 -3.880 RESID 43 (R): CB 30.149 30.149 31.211 -1.062 RESID 44 (K): N 121.297 121.297 120.036 1.261 RESID 44 (K): HA 4.023 4.023 4.062 -0.039 RESID 44 (K): CA 56.636 56.636 59.338 -2.702 RESID 44 (K): CB 30.112 30.112 32.301 -2.189 RESID 45 (D): N 115.145 115.145 116.419 -1.274 RESID 45 (D): HA 4.750 4.750 4.576 0.174 RESID 45 (D): CA 51.100 51.100 54.626 -3.526 RESID 45 (D): CB 38.693 38.693 41.669 -2.976 RESID 46 (E): N 118.274 118.274 117.095 1.179 RESID 46 (E): HA 4.467 4.467 4.640 -0.173 RESID 46 (E): CA 53.722 53.722 54.801 -1.079 RESID 46 (E): CB 30.070 30.070 33.556 -3.486 RESID 47 (A): N 127.506 127.506 121.776 5.730 RESID 47 (A): HA 4.694 4.694 4.470 0.224 RESID 47 (A): CA 48.108 48.108 50.657 -2.549 RESID 47 (A): CB 18.842 18.842 22.143 -3.301 RESID 48 (V): N 118.088 118.088 116.962 1.126 RESID 48 (V): HA 5.345 5.345 4.880 0.465 RESID 48 (V): CA 57.625 57.625 61.479 -3.854 RESID 48 (V): CB 33.496 33.496 32.391 1.105 RESID 49 (K): N 124.725 124.725 122.431 2.294 RESID 49 (K): HA 5.357 5.357 4.503 0.854 RESID 49 (K): CA 52.039 52.039 55.239 -3.200 RESID 50 (Q): N 121.028 121.028 118.874 2.154 RESID 50 (Q): HA 4.986 4.986 4.128 0.858 RESID 50 (Q): CA 52.113 52.113 55.996 -3.883 RESID 50 (Q): CB 23.684 23.684 29.928 -6.244 RESID 51 (Y): N 124.549 124.549 116.305 8.244 RESID 51 (Y): HA 5.218 5.218 4.890 0.328 RESID 51 (Y): CA 54.550 54.550 56.958 -2.408 RESID 51 (Y): CB 40.280 40.280 42.396 -2.116 RESID 52 (H): N 121.301 121.301 121.715 -0.414 RESID 52 (H): HA 5.219 5.219 5.243 -0.024 RESID 52 (H): CA 51.708 51.708 54.639 -2.931 RESID 52 (H): CB 28.907 28.907 31.847 -2.940 RESID 53 (L): N 127.743 127.743 128.061 -0.318 RESID 53 (L): HA 5.208 5.208 4.644 0.564 RESID 53 (L): CA 50.887 50.887 52.732 -1.845 RESID 53 (L): CB 42.084 42.084 43.975 -1.891 RESID 54 (T): N 117.996 117.996 117.799 0.197 RESID 54 (T): HA 4.600 4.600 4.411 0.189 RESID 54 (T): CA 59.774 59.774 61.681 -1.907 RESID 54 (T): CB 67.153 67.153 69.127 -1.974 RESID 55 (L): N 129.329 129.329 126.705 2.624 RESID 55 (L): HA 5.074 5.074 4.770 0.304 RESID 55 (L): CA 50.769 50.769 53.694 -2.925 RESID 55 (L): CB 42.090 42.090 42.106 -0.016 RESID 56 (R): N 117.231 117.231 118.695 -1.464 RESID 56 (R): HA 5.357 5.357 4.752 0.605 RESID 56 (R): CA 51.875 51.875 54.756 -2.881 RESID 56 (R): CB 31.945 31.945 34.132 -2.187 RESID 57 (E): N 128.411 128.411 125.485 2.926 RESID 57 (E): HA 4.691 4.691 4.763 -0.072 RESID 57 (E): CA 52.864 52.864 55.173 -2.309 RESID 57 (E): CB 29.942 29.942 31.686 -1.744 RESID 58 (G): N 118.265 118.265 117.417 0.848 RESID 58 (G): CA 44.943 44.943 47.270 -2.327 RESID 59 (S): N 122.061 122.061 119.341 2.720 RESID 59 (S): HA 4.567 4.567 4.592 -0.025 RESID 59 (S): CA 55.730 55.730 58.010 -2.280 RESID 59 (S): CB 61.262 61.262 64.086 -2.824 RESID 60 (K): N 124.154 124.154 122.101 2.053 RESID 60 (K): HA 4.620 4.620 4.528 0.092 RESID 60 (K): CA 53.444 53.444 56.081 -2.637 RESID 60 (K): CB 32.144 32.144 34.357 -2.213 RESID 61 (E): N 125.701 125.701 122.920 2.781 RESID 61 (E): HA 5.514 5.514 5.085 0.429 RESID 61 (E): CA 52.106 52.106 55.708 -3.602 RESID 61 (E): CB 29.540 29.540 32.369 -2.829 RESID 62 (F): N 121.360 121.360 120.688 0.672 RESID 62 (F): HA 5.046 5.046 4.916 0.130 RESID 62 (F): CA 53.363 53.363 55.621 -2.258 RESID 62 (F): CB 37.799 37.799 41.729 -3.930 RESID 63 (G): N 107.546 107.546 108.286 -0.740 RESID 63 (G): CA 41.632 41.632 43.600 -1.968 RESID 64 (V): N 115.031 115.031 119.279 -4.248 RESID 64 (V): HA 5.020 5.020 4.613 0.407 RESID 64 (V): CA 57.030 57.030 58.926 -1.896 RESID 64 (V): CB 34.152 34.152 34.992 -0.840 RESID 65 (F): N 122.208 122.208 122.138 0.070 RESID 65 (F): HA 5.632 5.632 5.172 0.460 RESID 65 (F): CA 54.000 54.000 57.603 -3.603 RESID 65 (F): CB 39.295 39.295 40.466 -1.171 RESID 66 (V): N 123.832 123.832 117.263 6.569 RESID 66 (V): HA 5.157 5.157 4.470 0.687 RESID 66 (V): CA 58.634 58.634 61.359 -2.725 RESID 66 (V): CB 32.312 32.312 35.334 -3.022 RESID 67 (T): N 125.293 125.293 122.789 2.504 RESID 67 (T): CA 57.150 57.150 61.592 -4.442 RESID 67 (T): CB 67.050 67.050 69.833 -2.783 RESID 68 (I): N 128.624 128.624 129.227 -0.603 RESID 68 (I): HA 4.863 4.863 4.555 0.308 RESID 68 (I): CA 58.233 58.233 60.667 -2.434 RESID 68 (I): CB 39.314 39.314 40.427 -1.113 RESID 69 (S): N 122.023 122.023 123.469 -1.446 RESID 69 (S): HA 5.804 5.804 5.145 0.659 RESID 69 (S): CA 53.530 53.530 57.529 -3.999 RESID 69 (S): CB 61.921 61.921 63.855 -1.933 RESID 70 (F): N 123.800 123.800 122.813 0.987 RESID 70 (F): HA 5.377 5.377 5.307 0.070 RESID 70 (F): CA 53.143 53.143 55.096 -1.953 RESID 70 (F): CB 40.368 40.368 41.650 -1.282 RESID 71 (D): N 121.547 121.547 121.170 0.377 RESID 71 (D): HA 5.099 5.099 5.199 -0.100 RESID 71 (D): CA 48.222 48.222 51.581 -3.359 RESID 71 (D): CB 40.845 40.845 42.739 -1.894 RESID 72 (P): HA 4.365 4.365 4.399 -0.034 RESID 72 (P): CA 61.599 61.599 64.594 -2.995 RESID 72 (P): CB 29.666 29.666 31.845 -2.179 RESID 73 (Y): N 118.085 118.085 118.642 -0.557 RESID 73 (Y): HA 4.626 4.626 4.298 0.328 RESID 73 (Y): CA 57.330 57.330 59.996 -2.666 RESID 73 (Y): CB 35.580 35.580 38.263 -2.683 RESID 74 (S): N 113.942 113.942 111.470 2.472 RESID 74 (S): HA 4.506 4.506 4.567 -0.061 RESID 74 (S): CA 56.253 56.253 58.286 -2.033 RESID 74 (S): CB 62.670 62.670 63.688 -1.018 RESID 75 (Q): N 115.717 115.717 120.042 -4.325 RESID 75 (Q): HA 4.244 4.244 4.601 -0.357 RESID 75 (Q): CA 55.572 55.572 57.074 -1.502 RESID 75 (Q): CB 23.623 23.623 26.936 -3.313 RESID 76 (K): N 119.205 119.205 120.484 -1.279 RESID 76 (K): HA 4.444 4.444 4.475 -0.031 RESID 76 (K): CA 54.013 54.013 55.887 -1.874 RESID 76 (K): CB 31.375 31.375 33.520 -2.145 RESID 77 (V): N 125.587 125.587 125.976 -0.389 RESID 77 (V): HA 4.004 4.004 3.976 0.028 RESID 77 (V): CA 61.558 61.558 62.271 -0.713 RESID 77 (V): CB 30.401 30.401 32.881 -2.480 RESID 78 (N): N 126.604 126.604 128.547 -1.943 RESID 78 (N): HA 4.950 4.950 4.670 0.280 RESID 78 (N): CA 51.577 51.577 55.571 -3.994 RESID 78 (N): CB 37.361 37.361 39.065 -1.704 RESID 79 (K): N 118.463 118.463 118.175 0.288 RESID 79 (K): HA 4.618 4.618 4.780 -0.162 RESID 79 (K): CA 53.572 53.572 55.462 -1.890 RESID 79 (K): CB 33.529 33.529 36.322 -2.793 RESID 80 (I): N 123.294 123.294 120.503 2.791 RESID 80 (I): HA 5.071 5.071 5.159 -0.088 RESID 80 (I): CA 57.696 57.696 59.844 -2.148 RESID 80 (I): CB 38.260 38.260 40.813 -2.553 RESID 81 (A): N 130.466 130.466 127.563 2.903 RESID 81 (A): HA 5.036 5.036 4.774 0.262 RESID 81 (A): CA 48.222 48.222 51.051 -2.829 RESID 81 (A): CB 20.074 20.074 22.299 -2.225 RESID 82 (I): N 122.249 122.249 118.039 4.210 RESID 82 (I): HA 5.242 5.242 4.593 0.649 RESID 82 (I): CA 57.675 57.675 60.209 -2.534 RESID 82 (I): CB 37.792 37.792 42.268 -4.476 RESID 83 (L): N 129.605 129.605 121.996 7.609 RESID 83 (L): HA 4.954 4.954 5.012 -0.058 RESID 83 (L): CA 51.332 51.332 53.554 -2.222 RESID 83 (L): CB 43.475 43.475 46.391 -2.916 RESID 84 (E): N 125.594 125.594 118.907 6.687 RESID 84 (E): HA 4.712 4.712 4.675 0.037 RESID 84 (E): CA 54.390 54.390 55.348 -0.958 RESID 84 (E): CB 28.122 28.122 33.586 -5.464 RESID 85 (E): N 123.904 123.904 125.192 -1.288 RESID 85 (E): HA 4.429 4.429 4.325 0.104 RESID 85 (E): CA 53.896 53.896 56.447 -2.551 RESID 85 (E): CB 28.642 28.642 31.014 -2.372 RESID 86 (Y): N 123.323 123.323 120.382 2.941 RESID 86 (Y): HA 4.721 4.721 4.856 -0.135 RESID 86 (Y): CA 53.909 53.909 56.584 -2.675 RESID 86 (Y): CB 36.596 36.596 39.610 -3.014 N HA C CA CB H RESID 3 (E): 1.183 0.017 ----- 2.334 0.017 ----- RESID 4 (T): 9.479 0.131 ----- -2.114 -3.585 ----- RESID 5 (P): ----- ----- ----- -2.290 -2.200 ----- RESID 6 (L): -0.759 0.103 ----- -2.115 -1.001 ----- RESID 8 (T): 2.207 0.047 ----- -3.192 -2.212 ----- RESID 9 (A): -1.279 -0.184 ----- -2.151 -2.974 ----- RESID 10 (R): -1.319 -0.448 ----- -1.612 -2.987 ----- RESID 11 (H): 1.316 0.256 ----- -3.112 -3.101 ----- RESID 12 (M): 2.413 0.011 ----- -1.075 -5.568 ----- RESID 13 (S): 3.452 0.173 ----- -3.693 -1.622 ----- RESID 14 (K): 2.135 -0.181 ----- -1.463 -3.104 ----- RESID 15 (W): -0.246 -0.515 ----- -1.464 -2.994 ----- RESID 16 (E): -2.289 -0.998 ----- -2.846 -0.272 ----- RESID 17 (E): -2.657 -0.130 ----- -2.773 -2.173 ----- RESID 18 (I): 0.216 -0.096 ----- -2.362 -2.092 ----- RESID 19 (A): -1.613 -0.087 ----- -2.002 -3.082 ----- RESID 20 (V): -2.240 -0.093 ----- -2.168 -2.364 ----- RESID 21 (K): 1.358 -0.135 ----- -1.938 1.583 ----- RESID 22 (E): -1.366 0.032 ----- -3.240 -3.389 ----- RESID 23 (A): 3.448 -0.186 ----- -1.308 -3.224 ----- RESID 24 (K): 0.973 -0.336 ----- -2.457 -3.793 ----- RESID 25 (K): -4.459 -0.021 ----- -3.044 -2.189 ----- RESID 26 (R): -0.787 -0.038 ----- -3.196 -2.749 ----- RESID 27 (Y): -1.331 0.138 ----- -2.845 -3.352 ----- RESID 28 (P): ----- 0.233 ----- -2.150 -2.297 ----- RESID 29 (L): -0.279 0.134 ----- -2.879 -2.965 ----- RESID 30 (A): 4.276 -0.085 ----- -1.776 -2.392 ----- RESID 31 (Q): 2.138 -0.191 ----- -1.944 -3.362 ----- RESID 32 (V): 2.848 0.735 ----- -2.735 -3.139 ----- RESID 33 (L): 7.279 -0.476 ----- -1.821 -1.601 ----- RESID 34 (F): -4.663 -0.792 ----- -3.741 -2.064 ----- RESID 35 (K): -4.922 0.638 ----- -3.123 -0.009 ----- RESID 36 (Q): -1.189 0.472 ----- -1.847 -1.147 ----- RESID 37 (K): 7.095 0.028 ----- -1.119 -2.916 ----- RESID 38 (V): 6.519 -0.063 ----- -2.732 -2.316 ----- RESID 39 (W): 1.060 0.107 ----- -3.406 -1.926 ----- RESID 40 (D): 2.488 0.546 ----- -2.410 -1.028 ----- RESID 41 (R): 4.641 0.431 ----- -2.854 0.867 ----- RESID 42 (K): 5.772 0.442 ----- -0.569 -3.625 ----- RESID 43 (R): 2.970 0.104 ----- -3.880 -1.062 ----- RESID 44 (K): 1.261 -0.039 ----- -2.702 -2.189 ----- RESID 45 (D): -1.274 0.174 ----- -3.526 -2.976 ----- RESID 46 (E): 1.179 -0.173 ----- -1.079 -3.486 ----- RESID 47 (A): 5.730 0.224 ----- -2.549 -3.301 ----- RESID 48 (V): 1.126 0.465 ----- -3.854 1.105 ----- RESID 49 (K): 2.294 0.854 ----- -3.200 ----- ----- RESID 50 (Q): 2.154 0.858 ----- -3.883 -6.244 ----- RESID 51 (Y): 8.244 0.328 ----- -2.408 -2.116 ----- RESID 52 (H): -0.414 -0.024 ----- -2.931 -2.940 ----- RESID 53 (L): -0.318 0.564 ----- -1.845 -1.891 ----- RESID 54 (T): 0.197 0.189 ----- -1.907 -1.974 ----- RESID 55 (L): 2.624 0.304 ----- -2.925 -0.016 ----- RESID 56 (R): -1.464 0.605 ----- -2.881 -2.187 ----- RESID 57 (E): 2.926 -0.072 ----- -2.309 -1.744 ----- RESID 58 (G): 0.848 ----- ----- -2.327 ----- ----- RESID 59 (S): 2.720 -0.025 ----- -2.280 -2.824 ----- RESID 60 (K): 2.053 0.092 ----- -2.637 -2.213 ----- RESID 61 (E): 2.781 0.429 ----- -3.602 -2.829 ----- RESID 62 (F): 0.672 0.130 ----- -2.258 -3.930 ----- RESID 63 (G): -0.740 ----- ----- -1.968 ----- ----- RESID 64 (V): -4.248 0.407 ----- -1.896 -0.840 ----- RESID 65 (F): 0.070 0.460 ----- -3.603 -1.171 ----- RESID 66 (V): 6.569 0.687 ----- -2.725 -3.022 ----- RESID 67 (T): 2.504 ----- ----- -4.442 -2.783 ----- RESID 68 (I): -0.603 0.308 ----- -2.434 -1.113 ----- RESID 69 (S): -1.446 0.659 ----- -3.999 -1.933 ----- RESID 70 (F): 0.987 0.070 ----- -1.953 -1.282 ----- RESID 71 (D): 0.377 -0.100 ----- -3.359 -1.894 ----- RESID 72 (P): ----- -0.034 ----- -2.995 -2.179 ----- RESID 73 (Y): -0.557 0.328 ----- -2.666 -2.683 ----- RESID 74 (S): 2.472 -0.061 ----- -2.033 -1.018 ----- RESID 75 (Q): -4.325 -0.357 ----- -1.502 -3.313 ----- RESID 76 (K): -1.279 -0.031 ----- -1.874 -2.145 ----- RESID 77 (V): -0.389 0.028 ----- -0.713 -2.480 ----- RESID 78 (N): -1.943 0.280 ----- -3.994 -1.704 ----- RESID 79 (K): 0.288 -0.162 ----- -1.890 -2.793 ----- RESID 80 (I): 2.791 -0.088 ----- -2.148 -2.553 ----- RESID 81 (A): 2.903 0.262 ----- -2.829 -2.225 ----- RESID 82 (I): 4.210 0.649 ----- -2.534 -4.476 ----- RESID 83 (L): 7.609 -0.058 ----- -2.222 -2.916 ----- RESID 84 (E): 6.687 0.037 ----- -0.958 -5.464 ----- RESID 85 (E): -1.288 0.104 ----- -2.551 -2.372 ----- RESID 86 (Y): 2.941 -0.135 ----- -2.675 -3.014 ----- DATA CS_STAT_INFO N RMS: 3.302 ppm Count: 81 Average Difference: -1.236 +/- 3.081 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 79 Average Difference: -0.099 +/- 0.342 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.617 ppm Count: 84 Average Difference: 2.436 +/- 0.960 ppm DATA CS_STAT_INFO CB RMS: 2.691 ppm Count: 81 Average Difference: 2.348 +/- 1.323 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.598 120.598 122.367 -1.769 RESID 2 (E): CA 53.965 53.965 56.223 -2.258 RESID 2 (E): CB 27.978 27.978 31.554 -3.576 RESID 3 (E): N 120.984 120.984 119.274 1.710 RESID 3 (E): HA 4.198 4.198 4.193 0.005 RESID 3 (E): CA 60.035 60.035 57.857 2.178 RESID 3 (E): CB 30.268 30.268 30.096 0.172 RESID 4 (T): N 117.936 117.936 107.643 10.293 RESID 4 (T): HA 4.665 4.665 4.445 0.220 RESID 4 (T): CA 57.307 57.307 59.886 -2.579 RESID 4 (T): CB 67.215 67.215 70.235 -3.020 RESID 5 (P): CA 60.740 60.740 63.036 -2.296 RESID 5 (P): CB 29.700 29.700 30.702 -1.002 RESID 6 (L): N 122.097 122.097 123.303 -1.206 RESID 6 (L): HA 4.381 4.381 4.752 -0.371 RESID 6 (L): CA 53.015 53.015 54.787 -1.772 RESID 6 (L): CB 40.054 40.054 42.634 -2.580 RESID 8 (T): N 116.987 116.987 113.389 3.598 RESID 8 (T): HA 4.348 4.348 4.372 -0.024 RESID 8 (T): CA 59.340 59.340 61.888 -2.548 RESID 8 (T): CB 67.234 67.234 68.454 -1.220 RESID 9 (A): N 125.944 125.944 124.420 1.524 RESID 9 (A): HA 4.374 4.374 4.663 -0.289 RESID 9 (A): CA 50.009 50.009 51.584 -1.575 RESID 9 (A): CB 16.807 16.807 19.600 -2.793 RESID 10 (R): N 119.637 119.637 121.035 -1.398 RESID 10 (R): HA 4.323 4.323 4.361 -0.038 RESID 10 (R): CA 53.532 53.532 55.727 -2.195 RESID 10 (R): CB 28.492 28.492 30.825 -2.333 RESID 11 (H): N 119.667 119.667 117.824 1.843 RESID 11 (H): HA 4.717 4.717 4.361 0.356 RESID 11 (H): CA 52.790 52.790 56.128 -3.338 RESID 11 (H): CB 27.033 27.033 28.974 -1.940 RESID 12 (M): N 122.280 122.280 119.412 2.868 RESID 12 (M): HA 4.543 4.543 4.409 0.134 RESID 12 (M): CA 53.058 53.058 55.551 -2.493 RESID 12 (M): CB 29.647 29.647 33.340 -3.693 RESID 13 (S): N 118.363 118.363 115.764 2.599 RESID 13 (S): HA 4.515 4.515 4.357 0.158 RESID 13 (S): CA 55.083 55.083 58.068 -2.985 RESID 13 (S): CB 62.243 62.243 64.534 -2.291 RESID 14 (K): N 123.039 123.039 124.738 -1.699 RESID 14 (K): HA 3.926 3.926 3.768 0.158 RESID 14 (K): CA 55.880 55.880 59.271 -3.391 RESID 14 (K): CB 29.495 29.495 31.962 -2.467 RESID 15 (W): N 118.585 118.585 116.442 2.143 RESID 15 (W): HA 4.379 4.379 4.822 -0.443 RESID 15 (W): CA 55.569 55.569 56.900 -1.331 RESID 15 (W): CB 27.426 27.426 29.796 -2.370 RESID 16 (E): N 119.418 119.418 121.522 -2.104 RESID 16 (E): HA 2.976 2.976 2.923 0.053 RESID 16 (E): CA 56.540 56.540 60.132 -3.592 RESID 16 (E): CB 27.787 27.787 29.106 -1.319 RESID 17 (E): N 117.377 117.377 118.583 -1.206 RESID 17 (E): HA 3.910 3.910 4.021 -0.111 RESID 17 (E): CA 56.898 56.898 59.700 -2.802 RESID 17 (E): CB 26.853 26.853 29.589 -2.736 RESID 18 (I): N 119.807 119.807 118.966 0.841 RESID 18 (I): HA 3.668 3.668 3.761 -0.093 RESID 18 (I): CA 62.745 62.745 65.049 -2.304 RESID 18 (I): CB 35.663 35.663 37.671 -2.008 RESID 19 (A): N 121.744 121.744 121.576 0.168 RESID 19 (A): HA 3.955 3.955 4.130 -0.175 RESID 19 (A): CA 53.443 53.443 55.448 -2.005 RESID 19 (A): CB 15.274 15.274 18.495 -3.221 RESID 20 (V): N 115.918 115.918 119.111 -3.193 RESID 20 (V): HA 3.399 3.399 3.660 -0.261 RESID 20 (V): CA 64.329 64.329 66.319 -1.990 RESID 20 (V): CB 29.404 29.404 31.351 -1.947 RESID 21 (K): N 119.785 119.785 119.694 0.091 RESID 21 (K): HA 3.921 3.921 3.957 -0.036 RESID 21 (K): CA 57.442 57.442 59.910 -2.468 RESID 21 (K): CB 33.512 33.512 31.807 1.705 RESID 22 (E): N 118.955 118.955 119.741 -0.786 RESID 22 (E): HA 4.069 4.069 4.147 -0.078 RESID 22 (E): CA 56.261 56.261 59.010 -2.749 RESID 22 (E): CB 26.096 26.096 29.288 -3.192 RESID 23 (A): N 122.253 122.253 121.045 1.208 RESID 23 (A): HA 4.101 4.101 4.270 -0.169 RESID 23 (A): CA 53.226 53.226 54.812 -1.586 RESID 23 (A): CB 15.509 15.509 18.751 -3.242 RESID 24 (K): N 116.889 116.889 116.758 0.131 RESID 24 (K): HA 4.019 4.019 4.220 -0.201 RESID 24 (K): CA 55.745 55.745 58.760 -3.014 RESID 24 (K): CB 29.185 29.185 32.895 -3.710 RESID 25 (K): N 117.772 117.772 120.356 -2.584 RESID 25 (K): HA 4.023 4.023 4.277 -0.254 RESID 25 (K): CA 56.340 56.340 58.621 -2.281 RESID 25 (K): CB 30.202 30.202 32.205 -2.003 RESID 26 (R): N 117.176 117.176 119.568 -2.392 RESID 26 (R): HA 4.057 4.057 4.129 -0.072 RESID 26 (R): CA 53.991 53.991 57.479 -3.488 RESID 26 (R): CB 28.034 28.034 30.625 -2.591 RESID 27 (Y): N 117.344 117.344 118.445 -1.101 RESID 27 (Y): HA 5.082 5.082 4.950 0.132 RESID 27 (Y): CA 52.558 52.558 55.171 -2.613 RESID 27 (Y): CB 35.987 35.987 39.170 -3.183 RESID 28 (P): HA 4.749 4.749 4.450 0.299 RESID 28 (P): CA 62.393 62.393 64.725 -2.332 RESID 28 (P): CB 29.855 29.855 31.986 -2.131 RESID 29 (L): N 117.758 117.758 117.719 0.039 RESID 29 (L): HA 4.589 4.589 4.574 0.015 RESID 29 (L): CA 51.574 51.574 54.149 -2.575 RESID 29 (L): CB 38.890 38.890 41.573 -2.683 RESID 30 (A): N 122.493 122.493 118.103 4.390 RESID 30 (A): HA 4.851 4.851 4.843 0.008 RESID 30 (A): CA 48.855 48.855 51.457 -2.602 RESID 30 (A): CB 19.668 19.668 21.517 -1.849 RESID 31 (Q): N 118.936 118.936 117.115 1.821 RESID 31 (Q): HA 4.639 4.639 4.690 -0.051 RESID 31 (Q): CA 51.271 51.271 54.698 -3.427 RESID 31 (Q): CB 28.843 28.843 32.841 -3.998 RESID 32 (V): N 123.815 123.815 121.978 1.837 RESID 32 (V): HA 4.665 4.665 4.211 0.454 RESID 32 (V): CA 60.265 60.265 62.280 -2.015 RESID 32 (V): CB 28.878 28.878 32.351 -3.473 RESID 33 (L): N 128.709 128.709 123.110 5.599 RESID 33 (L): HA 4.242 4.242 4.748 -0.506 RESID 33 (L): CA 53.383 53.383 54.128 -0.745 RESID 33 (L): CB 41.123 41.123 42.367 -1.244 RESID 34 (F): N 114.779 114.779 120.917 -6.138 RESID 34 (F): HA 3.906 3.906 4.603 -0.697 RESID 34 (F): CA 53.915 53.915 57.589 -3.674 RESID 34 (F): CB 40.653 40.653 42.785 -2.132 RESID 35 (K): N 120.077 120.077 123.721 -3.644 RESID 35 (K): HA 5.238 5.238 4.542 0.696 RESID 35 (K): CA 52.297 52.297 55.362 -3.065 RESID 35 (K): CB 32.998 32.998 32.409 0.589 RESID 36 (Q): N 119.491 119.491 121.661 -2.170 RESID 36 (Q): HA 5.236 5.236 4.619 0.617 RESID 36 (Q): CA 52.197 52.197 55.718 -3.521 RESID 36 (Q): CB 30.609 30.609 31.257 -0.648 RESID 37 (K): N 128.471 128.471 120.872 7.599 RESID 37 (K): HA 4.795 4.795 4.664 0.131 RESID 37 (K): CA 54.661 54.661 56.064 -1.403 RESID 37 (K): CB 31.273 31.273 33.916 -2.643 RESID 38 (V): N 125.112 125.112 119.103 6.009 RESID 38 (V): HA 4.337 4.337 4.440 -0.103 RESID 38 (V): CA 60.252 60.252 61.149 -0.897 RESID 38 (V): CB 30.720 30.720 34.675 -3.955 RESID 39 (W): N 123.085 123.085 126.315 -3.230 RESID 39 (W): HA 4.849 4.849 4.443 0.406 RESID 39 (W): CA 54.206 54.206 57.810 -3.604 RESID 39 (W): CB 30.461 30.461 28.858 1.603 RESID 40 (D): N 123.000 123.000 124.836 -1.836 RESID 40 (D): HA 5.128 5.128 4.542 0.586 RESID 40 (D): CA 51.105 51.105 53.794 -2.689 RESID 40 (D): CB 41.077 41.077 41.519 -0.442 RESID 41 (R): N 123.259 123.259 122.413 0.846 RESID 41 (R): HA 4.548 4.548 4.199 0.349 RESID 41 (R): CA 52.623 52.623 54.511 -1.888 RESID 41 (R): CB 31.417 31.417 33.191 -1.774 RESID 42 (K): N 124.798 124.798 122.361 2.437 RESID 42 (K): HA 4.688 4.688 4.277 0.411 RESID 42 (K): CA 53.773 53.773 54.700 -0.927 RESID 42 (K): CB 31.787 31.787 34.678 -2.891 RESID 43 (R): N 124.461 124.461 123.750 0.711 RESID 43 (R): HA 4.649 4.649 4.518 0.131 RESID 43 (R): CA 52.179 52.179 55.037 -2.858 RESID 43 (R): CB 30.149 30.149 31.419 -1.270 RESID 44 (K): N 121.297 121.297 121.478 -0.181 RESID 44 (K): HA 4.023 4.023 4.124 -0.101 RESID 44 (K): CA 56.636 56.636 58.755 -2.119 RESID 44 (K): CB 30.112 30.112 32.400 -2.288 RESID 45 (D): N 115.145 115.145 114.315 0.830 RESID 45 (D): HA 4.750 4.750 4.572 0.178 RESID 45 (D): CA 51.100 51.100 53.360 -2.260 RESID 45 (D): CB 38.693 38.693 41.076 -2.383 RESID 46 (E): N 118.274 118.274 117.908 0.366 RESID 46 (E): HA 4.467 4.467 4.353 0.114 RESID 46 (E): CA 53.722 53.722 55.553 -1.831 RESID 46 (E): CB 30.070 30.070 32.891 -2.821 RESID 47 (A): N 127.506 127.506 120.645 6.861 RESID 47 (A): HA 4.694 4.694 4.404 0.290 RESID 47 (A): CA 48.108 48.108 50.971 -2.863 RESID 47 (A): CB 18.842 18.842 21.699 -2.857 RESID 48 (V): N 118.088 118.088 119.798 -1.710 RESID 48 (V): HA 5.345 5.345 4.753 0.592 RESID 48 (V): CA 57.625 57.625 61.133 -3.508 RESID 48 (V): CB 33.496 33.496 35.069 -1.573 RESID 49 (K): N 124.725 124.725 126.288 -1.563 RESID 49 (K): HA 5.357 5.357 4.611 0.746 RESID 49 (K): CA 52.039 52.039 55.527 -3.488 RESID 50 (Q): N 121.028 121.028 120.231 0.797 RESID 50 (Q): HA 4.986 4.986 4.584 0.402 RESID 50 (Q): CA 52.113 52.113 55.853 -3.740 RESID 50 (Q): CB 23.684 23.684 30.763 -7.079 RESID 51 (Y): N 124.549 124.549 115.812 8.737 RESID 51 (Y): HA 5.218 5.218 4.808 0.410 RESID 51 (Y): CA 54.550 54.550 57.273 -2.723 RESID 51 (Y): CB 40.280 40.280 42.909 -2.629 RESID 52 (H): N 121.301 121.301 120.707 0.594 RESID 52 (H): HA 5.219 5.219 5.212 0.007 RESID 52 (H): CA 51.708 51.708 53.909 -2.201 RESID 52 (H): CB 28.907 28.907 32.730 -3.823 RESID 53 (L): N 127.743 127.743 127.653 0.090 RESID 53 (L): HA 5.208 5.208 4.754 0.454 RESID 53 (L): CA 50.887 50.887 52.375 -1.488 RESID 53 (L): CB 42.084 42.084 44.947 -2.864 RESID 54 (T): N 117.996 117.996 120.161 -2.165 RESID 54 (T): HA 4.600 4.600 4.297 0.303 RESID 54 (T): CA 59.774 59.774 62.872 -3.098 RESID 54 (T): CB 67.153 67.153 68.991 -1.838 RESID 55 (L): N 129.329 129.329 126.652 2.677 RESID 55 (L): HA 5.074 5.074 4.726 0.348 RESID 55 (L): CA 50.769 50.769 53.730 -2.961 RESID 55 (L): CB 42.090 42.090 41.827 0.263 RESID 56 (R): N 117.231 117.231 120.481 -3.250 RESID 56 (R): HA 5.357 5.357 4.736 0.621 RESID 56 (R): CA 51.875 51.875 54.720 -2.845 RESID 56 (R): CB 31.945 31.945 32.544 -0.599 RESID 57 (E): N 128.411 128.411 128.265 0.146 RESID 57 (E): HA 4.691 4.691 4.537 0.154 RESID 57 (E): CA 52.864 52.864 56.613 -3.749 RESID 57 (E): CB 29.942 29.942 31.645 -1.703 RESID 58 (G): N 118.265 118.265 116.246 2.019 RESID 58 (G): CA 44.943 44.943 47.442 -2.499 RESID 59 (S): N 122.061 122.061 117.413 4.648 RESID 59 (S): HA 4.567 4.567 4.707 -0.140 RESID 59 (S): CA 55.730 55.730 57.907 -2.177 RESID 59 (S): CB 61.262 61.262 65.364 -4.102 RESID 60 (K): N 124.154 124.154 123.189 0.965 RESID 60 (K): HA 4.620 4.620 4.533 0.087 RESID 60 (K): CA 53.444 53.444 55.501 -2.057 RESID 60 (K): CB 32.144 32.144 34.835 -2.691 RESID 61 (E): N 125.701 125.701 121.264 4.437 RESID 61 (E): HA 5.514 5.514 5.322 0.192 RESID 61 (E): CA 52.106 52.106 55.183 -3.077 RESID 61 (E): CB 29.540 29.540 32.446 -2.906 RESID 62 (F): N 121.360 121.360 119.629 1.731 RESID 62 (F): HA 5.046 5.046 5.000 0.046 RESID 62 (F): CA 53.363 53.363 55.721 -2.358 RESID 62 (F): CB 37.799 37.799 41.887 -4.088 RESID 63 (G): N 107.546 107.546 108.929 -1.383 RESID 63 (G): CA 41.632 41.632 44.075 -2.443 RESID 64 (V): N 115.031 115.031 118.545 -3.514 RESID 64 (V): HA 5.020 5.020 4.799 0.221 RESID 64 (V): CA 57.030 57.030 60.130 -3.100 RESID 64 (V): CB 34.152 34.152 35.224 -1.072 RESID 65 (F): N 122.208 122.208 122.825 -0.617 RESID 65 (F): HA 5.632 5.632 5.663 -0.031 RESID 65 (F): CA 54.000 54.000 56.299 -2.299 RESID 65 (F): CB 39.295 39.295 42.577 -3.282 RESID 66 (V): N 123.832 123.832 121.059 2.773 RESID 66 (V): HA 5.157 5.157 4.688 0.469 RESID 66 (V): CA 58.634 58.634 61.380 -2.746 RESID 66 (V): CB 32.312 32.312 33.557 -1.246 RESID 67 (T): N 125.293 125.293 123.757 1.536 RESID 67 (T): CA 57.150 57.150 63.782 -6.632 RESID 67 (T): CB 67.050 67.050 69.031 -1.981 RESID 68 (I): N 128.624 128.624 129.451 -0.827 RESID 68 (I): HA 4.863 4.863 4.522 0.341 RESID 68 (I): CA 58.233 58.233 60.493 -2.260 RESID 68 (I): CB 39.314 39.314 39.918 -0.604 RESID 69 (S): N 122.023 122.023 123.370 -1.347 RESID 69 (S): HA 5.804 5.804 5.327 0.477 RESID 69 (S): CA 53.530 53.530 57.209 -3.679 RESID 69 (S): CB 61.921 61.921 64.378 -2.457 RESID 70 (F): N 123.800 123.800 122.373 1.427 RESID 70 (F): HA 5.377 5.377 5.220 0.157 RESID 70 (F): CA 53.143 53.143 55.184 -2.041 RESID 70 (F): CB 40.368 40.368 41.358 -0.989 RESID 71 (D): N 121.547 121.547 120.829 0.718 RESID 71 (D): HA 5.099 5.099 4.848 0.251 RESID 71 (D): CA 48.222 48.222 51.717 -3.495 RESID 71 (D): CB 40.845 40.845 42.052 -1.207 RESID 72 (P): HA 4.365 4.365 4.362 0.003 RESID 72 (P): CA 61.599 61.599 64.631 -3.032 RESID 72 (P): CB 29.666 29.666 31.747 -2.081 RESID 73 (Y): N 118.085 118.085 118.774 -0.689 RESID 73 (Y): HA 4.626 4.626 4.324 0.302 RESID 73 (Y): CA 57.330 57.330 59.525 -2.195 RESID 73 (Y): CB 35.580 35.580 38.181 -2.601 RESID 74 (S): N 113.942 113.942 109.948 3.994 RESID 74 (S): HA 4.506 4.506 4.552 -0.046 RESID 74 (S): CA 56.253 56.253 57.787 -1.534 RESID 74 (S): CB 62.670 62.670 65.148 -2.478 RESID 75 (Q): N 115.717 115.717 120.193 -4.476 RESID 75 (Q): HA 4.244 4.244 4.599 -0.355 RESID 75 (Q): CA 55.572 55.572 57.196 -1.624 RESID 75 (Q): CB 23.623 23.623 27.363 -3.740 RESID 76 (K): N 119.205 119.205 119.952 -0.747 RESID 76 (K): HA 4.444 4.444 4.660 -0.215 RESID 76 (K): CA 54.013 54.013 55.122 -1.109 RESID 76 (K): CB 31.375 31.375 34.428 -3.053 RESID 77 (V): N 125.587 125.587 126.640 -1.053 RESID 77 (V): HA 4.004 4.004 4.071 -0.067 RESID 77 (V): CA 61.558 61.558 62.494 -0.936 RESID 77 (V): CB 30.401 30.401 32.707 -2.306 RESID 78 (N): N 126.604 126.604 127.955 -1.351 RESID 78 (N): HA 4.950 4.950 4.838 0.112 RESID 78 (N): CA 51.577 51.577 54.666 -3.089 RESID 78 (N): CB 37.361 37.361 39.592 -2.231 RESID 79 (K): N 118.463 118.463 118.971 -0.508 RESID 79 (K): HA 4.618 4.618 4.724 -0.106 RESID 79 (K): CA 53.572 53.572 55.587 -2.015 RESID 79 (K): CB 33.529 33.529 36.907 -3.378 RESID 80 (I): N 123.294 123.294 120.455 2.839 RESID 80 (I): HA 5.071 5.071 5.312 -0.241 RESID 80 (I): CA 57.696 57.696 59.428 -1.732 RESID 80 (I): CB 38.260 38.260 40.264 -2.005 RESID 81 (A): N 130.466 130.466 127.352 3.114 RESID 81 (A): HA 5.036 5.036 4.762 0.274 RESID 81 (A): CA 48.222 48.222 50.979 -2.757 RESID 81 (A): CB 20.074 20.074 22.474 -2.400 RESID 82 (I): N 122.249 122.249 119.417 2.832 RESID 82 (I): HA 5.242 5.242 4.875 0.367 RESID 82 (I): CA 57.675 57.675 60.078 -2.403 RESID 82 (I): CB 37.792 37.792 41.869 -4.077 RESID 83 (L): N 129.605 129.605 126.156 3.449 RESID 83 (L): HA 4.954 4.954 5.077 -0.123 RESID 83 (L): CA 51.332 51.332 53.730 -2.398 RESID 83 (L): CB 43.475 43.475 46.568 -3.093 RESID 84 (E): N 125.594 125.594 124.074 1.520 RESID 84 (E): HA 4.712 4.712 4.782 -0.070 RESID 84 (E): CA 54.390 54.390 54.845 -0.455 RESID 84 (E): CB 28.122 28.122 33.164 -5.042 RESID 85 (E): N 123.904 123.904 126.759 -2.855 RESID 85 (E): HA 4.429 4.429 4.315 0.114 RESID 85 (E): CA 53.896 53.896 56.663 -2.767 RESID 85 (E): CB 28.642 28.642 30.542 -1.900 RESID 86 (Y): N 123.323 123.323 122.199 1.124 RESID 86 (Y): HA 4.721 4.721 4.841 -0.120 RESID 86 (Y): CA 53.909 53.909 56.590 -2.682 RESID 86 (Y): CB 36.596 36.596 39.641 -3.045 N HA C CA CB H RESID 3 (E): 1.710 0.005 ----- 2.178 0.172 ----- RESID 4 (T): 10.293 0.220 ----- -2.579 -3.020 ----- RESID 5 (P): ----- ----- ----- -2.296 -1.002 ----- RESID 6 (L): -1.206 -0.371 ----- -1.772 -2.580 ----- RESID 8 (T): 3.598 -0.024 ----- -2.548 -1.220 ----- RESID 9 (A): 1.524 -0.289 ----- -1.575 -2.793 ----- RESID 10 (R): -1.398 -0.038 ----- -2.195 -2.333 ----- RESID 11 (H): 1.843 0.356 ----- -3.338 -1.940 ----- RESID 12 (M): 2.868 0.134 ----- -2.493 -3.693 ----- RESID 13 (S): 2.599 0.158 ----- -2.985 -2.291 ----- RESID 14 (K): -1.699 0.158 ----- -3.391 -2.467 ----- RESID 15 (W): 2.143 -0.443 ----- -1.331 -2.370 ----- RESID 16 (E): -2.104 0.053 ----- -3.592 -1.319 ----- RESID 17 (E): -1.206 -0.111 ----- -2.802 -2.736 ----- RESID 18 (I): 0.841 -0.093 ----- -2.304 -2.008 ----- RESID 19 (A): 0.168 -0.175 ----- -2.005 -3.221 ----- RESID 20 (V): -3.193 -0.261 ----- -1.990 -1.947 ----- RESID 21 (K): 0.091 -0.036 ----- -2.468 1.705 ----- RESID 22 (E): -0.786 -0.078 ----- -2.749 -3.192 ----- RESID 23 (A): 1.208 -0.169 ----- -1.586 -3.242 ----- RESID 24 (K): 0.131 -0.201 ----- -3.014 -3.710 ----- RESID 25 (K): -2.584 -0.254 ----- -2.281 -2.003 ----- RESID 26 (R): -2.392 -0.072 ----- -3.488 -2.591 ----- RESID 27 (Y): -1.101 0.132 ----- -2.613 -3.183 ----- RESID 28 (P): ----- 0.299 ----- -2.332 -2.131 ----- RESID 29 (L): 0.039 0.015 ----- -2.575 -2.683 ----- RESID 30 (A): 4.390 0.008 ----- -2.602 -1.849 ----- RESID 31 (Q): 1.821 -0.051 ----- -3.427 -3.998 ----- RESID 32 (V): 1.837 0.454 ----- -2.015 -3.473 ----- RESID 33 (L): 5.599 -0.506 ----- -0.745 -1.244 ----- RESID 34 (F): -6.138 -0.697 ----- -3.674 -2.132 ----- RESID 35 (K): -3.644 0.696 ----- -3.065 0.589 ----- RESID 36 (Q): -2.170 0.617 ----- -3.521 -0.648 ----- RESID 37 (K): 7.599 0.131 ----- -1.403 -2.643 ----- RESID 38 (V): 6.009 -0.103 ----- -0.897 -3.955 ----- RESID 39 (W): -3.230 0.406 ----- -3.604 1.603 ----- RESID 40 (D): -1.836 0.586 ----- -2.689 -0.442 ----- RESID 41 (R): 0.846 0.349 ----- -1.888 -1.774 ----- RESID 42 (K): 2.437 0.411 ----- -0.927 -2.891 ----- RESID 43 (R): 0.711 0.131 ----- -2.858 -1.270 ----- RESID 44 (K): -0.181 -0.101 ----- -2.119 -2.288 ----- RESID 45 (D): 0.830 0.178 ----- -2.260 -2.383 ----- RESID 46 (E): 0.366 0.114 ----- -1.831 -2.821 ----- RESID 47 (A): 6.861 0.290 ----- -2.863 -2.857 ----- RESID 48 (V): -1.710 0.592 ----- -3.508 -1.573 ----- RESID 49 (K): -1.563 0.746 ----- -3.488 ----- ----- RESID 50 (Q): 0.797 0.402 ----- -3.740 -7.079 ----- RESID 51 (Y): 8.737 0.410 ----- -2.723 -2.629 ----- RESID 52 (H): 0.594 0.007 ----- -2.201 -3.823 ----- RESID 53 (L): 0.090 0.454 ----- -1.488 -2.864 ----- RESID 54 (T): -2.165 0.303 ----- -3.098 -1.838 ----- RESID 55 (L): 2.677 0.348 ----- -2.961 0.263 ----- RESID 56 (R): -3.250 0.621 ----- -2.845 -0.599 ----- RESID 57 (E): 0.146 0.154 ----- -3.749 -1.703 ----- RESID 58 (G): 2.019 ----- ----- -2.499 ----- ----- RESID 59 (S): 4.648 -0.140 ----- -2.177 -4.102 ----- RESID 60 (K): 0.965 0.087 ----- -2.057 -2.691 ----- RESID 61 (E): 4.437 0.192 ----- -3.077 -2.906 ----- RESID 62 (F): 1.731 0.046 ----- -2.358 -4.088 ----- RESID 63 (G): -1.383 ----- ----- -2.443 ----- ----- RESID 64 (V): -3.514 0.221 ----- -3.100 -1.072 ----- RESID 65 (F): -0.617 -0.031 ----- -2.299 -3.282 ----- RESID 66 (V): 2.773 0.469 ----- -2.746 -1.246 ----- RESID 67 (T): 1.536 ----- ----- -6.632 -1.981 ----- RESID 68 (I): -0.827 0.341 ----- -2.260 -0.604 ----- RESID 69 (S): -1.347 0.477 ----- -3.679 -2.457 ----- RESID 70 (F): 1.427 0.157 ----- -2.041 -0.989 ----- RESID 71 (D): 0.718 0.251 ----- -3.495 -1.207 ----- RESID 72 (P): ----- 0.003 ----- -3.032 -2.081 ----- RESID 73 (Y): -0.689 0.302 ----- -2.195 -2.601 ----- RESID 74 (S): 3.994 -0.046 ----- -1.534 -2.478 ----- RESID 75 (Q): -4.476 -0.355 ----- -1.624 -3.740 ----- RESID 76 (K): -0.747 -0.215 ----- -1.109 -3.053 ----- RESID 77 (V): -1.053 -0.067 ----- -0.936 -2.306 ----- RESID 78 (N): -1.351 0.112 ----- -3.089 -2.231 ----- RESID 79 (K): -0.508 -0.106 ----- -2.015 -3.378 ----- RESID 80 (I): 2.839 -0.241 ----- -1.732 -2.005 ----- RESID 81 (A): 3.114 0.274 ----- -2.757 -2.400 ----- RESID 82 (I): 2.832 0.367 ----- -2.403 -4.077 ----- RESID 83 (L): 3.449 -0.123 ----- -2.398 -3.093 ----- RESID 84 (E): 1.520 -0.070 ----- -0.455 -5.042 ----- RESID 85 (E): -2.855 0.114 ----- -2.767 -1.900 ----- RESID 86 (Y): 1.124 -0.120 ----- -2.682 -3.045 ----- DATA CS_STAT_INFO N RMS: 3.020 ppm Count: 81 Average Difference: -0.689 +/- 2.958 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 79 Average Difference: -0.098 +/- 0.289 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.655 ppm Count: 84 Average Difference: 2.454 +/- 1.018 ppm DATA CS_STAT_INFO CB RMS: 2.678 ppm Count: 81 Average Difference: 2.318 +/- 1.350 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.598 120.598 121.875 -1.277 RESID 2 (E): CA 53.965 53.965 56.304 -2.339 RESID 2 (E): CB 27.978 27.978 30.079 -2.101 RESID 3 (E): N 120.984 120.984 121.189 -0.205 RESID 3 (E): HA 4.198 4.198 4.124 0.074 RESID 3 (E): CA 60.035 60.035 57.606 2.429 RESID 3 (E): CB 30.268 30.268 30.168 0.100 RESID 4 (T): N 117.936 117.936 109.646 8.290 RESID 4 (T): HA 4.665 4.665 4.403 0.262 RESID 4 (T): CA 57.307 57.307 59.140 -1.833 RESID 4 (T): CB 67.215 67.215 70.472 -3.257 RESID 5 (P): CA 60.740 60.740 62.994 -2.254 RESID 5 (P): CB 29.700 29.700 30.922 -1.222 RESID 6 (L): N 122.097 122.097 126.162 -4.065 RESID 6 (L): HA 4.381 4.381 4.585 -0.204 RESID 6 (L): CA 53.015 53.015 54.332 -1.317 RESID 6 (L): CB 40.054 40.054 42.931 -2.877 RESID 8 (T): N 116.987 116.987 117.262 -0.275 RESID 8 (T): HA 4.348 4.348 4.467 -0.119 RESID 8 (T): CA 59.340 59.340 61.877 -2.537 RESID 8 (T): CB 67.234 67.234 70.771 -3.537 RESID 9 (A): N 125.944 125.944 127.722 -1.778 RESID 9 (A): HA 4.374 4.374 4.344 0.030 RESID 9 (A): CA 50.009 50.009 52.530 -2.521 RESID 9 (A): CB 16.807 16.807 18.820 -2.013 RESID 10 (R): N 119.637 119.637 121.922 -2.285 RESID 10 (R): HA 4.323 4.323 4.562 -0.239 RESID 10 (R): CA 53.532 53.532 55.078 -1.546 RESID 10 (R): CB 28.492 28.492 32.570 -4.078 RESID 11 (H): N 119.667 119.667 120.116 -0.449 RESID 11 (H): HA 4.717 4.717 4.442 0.275 RESID 11 (H): CA 52.790 52.790 56.589 -3.799 RESID 11 (H): CB 27.033 27.033 30.347 -3.314 RESID 12 (M): N 122.280 122.280 120.972 1.308 RESID 12 (M): HA 4.543 4.543 4.736 -0.193 RESID 12 (M): CA 53.058 53.058 54.466 -1.408 RESID 12 (M): CB 29.647 29.647 35.783 -6.136 RESID 13 (S): N 118.363 118.363 116.419 1.944 RESID 13 (S): HA 4.515 4.515 4.505 0.010 RESID 13 (S): CA 55.083 55.083 58.314 -3.231 RESID 13 (S): CB 62.243 62.243 64.135 -1.892 RESID 14 (K): N 123.039 123.039 122.000 1.039 RESID 14 (K): HA 3.926 3.926 3.872 0.054 RESID 14 (K): CA 55.880 55.880 58.160 -2.280 RESID 14 (K): CB 29.495 29.495 31.850 -2.355 RESID 15 (W): N 118.585 118.585 116.310 2.275 RESID 15 (W): HA 4.379 4.379 4.887 -0.508 RESID 15 (W): CA 55.569 55.569 56.699 -1.130 RESID 15 (W): CB 27.426 27.426 30.599 -3.173 RESID 16 (E): N 119.418 119.418 120.752 -1.334 RESID 16 (E): HA 2.976 2.976 3.174 -0.198 RESID 16 (E): CA 56.540 56.540 59.278 -2.738 RESID 16 (E): CB 27.787 27.787 29.247 -1.460 RESID 17 (E): N 117.377 117.377 117.148 0.229 RESID 17 (E): HA 3.910 3.910 4.043 -0.133 RESID 17 (E): CA 56.898 56.898 59.140 -2.242 RESID 17 (E): CB 26.853 26.853 30.088 -3.235 RESID 18 (I): N 119.807 119.807 120.408 -0.601 RESID 18 (I): HA 3.668 3.668 3.788 -0.120 RESID 18 (I): CA 62.745 62.745 65.054 -2.309 RESID 18 (I): CB 35.663 35.663 37.843 -2.180 RESID 19 (A): N 121.744 121.744 118.391 3.353 RESID 19 (A): HA 3.955 3.955 4.269 -0.314 RESID 19 (A): CA 53.443 53.443 54.150 -0.707 RESID 19 (A): CB 15.274 15.274 18.900 -3.626 RESID 20 (V): N 115.918 115.918 118.519 -2.601 RESID 20 (V): HA 3.399 3.399 3.864 -0.465 RESID 20 (V): CA 64.329 64.329 65.461 -1.132 RESID 20 (V): CB 29.404 29.404 32.101 -2.697 RESID 21 (K): N 119.785 119.785 118.647 1.138 RESID 21 (K): HA 3.921 3.921 4.040 -0.119 RESID 21 (K): CA 57.442 57.442 59.416 -1.974 RESID 21 (K): CB 33.512 33.512 31.991 1.521 RESID 22 (E): N 118.955 118.955 117.539 1.416 RESID 22 (E): HA 4.069 4.069 4.496 -0.427 RESID 22 (E): CA 56.261 56.261 57.240 -0.979 RESID 22 (E): CB 26.096 26.096 29.940 -3.844 RESID 23 (A): N 122.253 122.253 121.553 0.700 RESID 23 (A): HA 4.101 4.101 4.315 -0.214 RESID 23 (A): CA 53.226 53.226 54.273 -1.047 RESID 23 (A): CB 15.509 15.509 18.611 -3.102 RESID 24 (K): N 116.889 116.889 115.669 1.220 RESID 24 (K): HA 4.019 4.019 4.241 -0.222 RESID 24 (K): CA 55.745 55.745 58.436 -2.691 RESID 24 (K): CB 29.185 29.185 32.524 -3.339 RESID 25 (K): N 117.772 117.772 120.559 -2.787 RESID 25 (K): HA 4.023 4.023 4.224 -0.201 RESID 25 (K): CA 56.340 56.340 58.247 -1.907 RESID 25 (K): CB 30.202 30.202 31.633 -1.431 RESID 26 (R): N 117.176 117.176 119.070 -1.894 RESID 26 (R): HA 4.057 4.057 4.102 -0.045 RESID 26 (R): CA 53.991 53.991 56.999 -3.008 RESID 26 (R): CB 28.034 28.034 30.642 -2.608 RESID 27 (Y): N 117.344 117.344 118.368 -1.024 RESID 27 (Y): HA 5.082 5.082 4.932 0.150 RESID 27 (Y): CA 52.558 52.558 55.416 -2.858 RESID 27 (Y): CB 35.987 35.987 39.325 -3.338 RESID 28 (P): HA 4.749 4.749 4.499 0.250 RESID 28 (P): CA 62.393 62.393 64.421 -2.028 RESID 28 (P): CB 29.855 29.855 32.154 -2.300 RESID 29 (L): N 117.758 117.758 117.578 0.180 RESID 29 (L): HA 4.589 4.589 4.677 -0.088 RESID 29 (L): CA 51.574 51.574 54.078 -2.504 RESID 29 (L): CB 38.890 38.890 41.487 -2.597 RESID 30 (A): N 122.493 122.493 119.434 3.059 RESID 30 (A): HA 4.851 4.851 4.939 -0.088 RESID 30 (A): CA 48.855 48.855 50.959 -2.104 RESID 30 (A): CB 19.668 19.668 22.276 -2.608 RESID 31 (Q): N 118.936 118.936 116.873 2.063 RESID 31 (Q): HA 4.639 4.639 4.753 -0.114 RESID 31 (Q): CA 51.271 51.271 54.219 -2.948 RESID 31 (Q): CB 28.843 28.843 33.173 -4.330 RESID 32 (V): N 123.815 123.815 120.714 3.101 RESID 32 (V): HA 4.665 4.665 4.497 0.168 RESID 32 (V): CA 60.265 60.265 61.389 -1.124 RESID 32 (V): CB 28.878 28.878 33.134 -4.256 RESID 33 (L): N 128.709 128.709 127.173 1.536 RESID 33 (L): HA 4.242 4.242 4.645 -0.403 RESID 33 (L): CA 53.383 53.383 53.989 -0.606 RESID 33 (L): CB 41.123 41.123 42.622 -1.499 RESID 34 (F): N 114.779 114.779 118.440 -3.661 RESID 34 (F): HA 3.906 3.906 4.605 -0.699 RESID 34 (F): CA 53.915 53.915 57.061 -3.146 RESID 34 (F): CB 40.653 40.653 43.437 -2.784 RESID 35 (K): N 120.077 120.077 121.484 -1.407 RESID 35 (K): HA 5.238 5.238 4.977 0.261 RESID 35 (K): CA 52.297 52.297 55.032 -2.735 RESID 35 (K): CB 32.998 32.998 34.920 -1.922 RESID 36 (Q): N 119.491 119.491 122.341 -2.850 RESID 36 (Q): HA 5.236 5.236 4.805 0.431 RESID 36 (Q): CA 52.197 52.197 54.480 -2.283 RESID 36 (Q): CB 30.609 30.609 33.913 -3.304 RESID 37 (K): N 128.471 128.471 121.283 7.188 RESID 37 (K): HA 4.795 4.795 4.514 0.281 RESID 37 (K): CA 54.661 54.661 56.494 -1.833 RESID 37 (K): CB 31.273 31.273 33.240 -1.967 RESID 38 (V): N 125.112 125.112 118.067 7.045 RESID 38 (V): HA 4.337 4.337 4.462 -0.125 RESID 38 (V): CA 60.252 60.252 61.103 -0.851 RESID 38 (V): CB 30.720 30.720 33.947 -3.227 RESID 39 (W): N 123.085 123.085 124.398 -1.313 RESID 39 (W): HA 4.849 4.849 4.506 0.343 RESID 39 (W): CA 54.206 54.206 58.739 -4.533 RESID 39 (W): CB 30.461 30.461 30.220 0.241 RESID 40 (D): N 123.000 123.000 123.352 -0.352 RESID 40 (D): HA 5.128 5.128 4.768 0.360 RESID 40 (D): CA 51.105 51.105 53.112 -2.007 RESID 40 (D): CB 41.077 41.077 43.488 -2.411 RESID 41 (R): N 123.259 123.259 119.580 3.679 RESID 41 (R): HA 4.548 4.548 4.432 0.116 RESID 41 (R): CA 52.623 52.623 55.104 -2.481 RESID 41 (R): CB 31.417 31.417 32.350 -0.933 RESID 42 (K): N 124.798 124.798 119.251 5.547 RESID 42 (K): HA 4.688 4.688 4.584 0.104 RESID 42 (K): CA 53.773 53.773 54.471 -0.699 RESID 42 (K): CB 31.787 31.787 34.712 -2.925 RESID 43 (R): N 124.461 124.461 119.367 5.094 RESID 43 (R): HA 4.649 4.649 4.618 0.031 RESID 43 (R): CA 52.179 52.179 54.283 -2.104 RESID 43 (R): CB 30.149 30.149 31.994 -1.845 RESID 44 (K): N 121.297 121.297 120.672 0.625 RESID 44 (K): HA 4.023 4.023 4.117 -0.094 RESID 44 (K): CA 56.636 56.636 58.501 -1.865 RESID 44 (K): CB 30.112 30.112 32.435 -2.323 RESID 45 (D): N 115.145 115.145 112.675 2.470 RESID 45 (D): HA 4.750 4.750 4.342 0.408 RESID 45 (D): CA 51.100 51.100 53.372 -2.272 RESID 45 (D): CB 38.693 38.693 39.522 -0.829 RESID 46 (E): N 118.274 118.274 117.619 0.655 RESID 46 (E): HA 4.467 4.467 4.342 0.125 RESID 46 (E): CA 53.722 53.722 55.950 -2.228 RESID 46 (E): CB 30.070 30.070 33.396 -3.326 RESID 47 (A): N 127.506 127.506 121.944 5.562 RESID 47 (A): HA 4.694 4.694 4.771 -0.077 RESID 47 (A): CA 48.108 48.108 50.510 -2.402 RESID 47 (A): CB 18.842 18.842 22.109 -3.267 RESID 48 (V): N 118.088 118.088 114.861 3.227 RESID 48 (V): HA 5.345 5.345 4.954 0.391 RESID 48 (V): CA 57.625 57.625 60.156 -2.531 RESID 48 (V): CB 33.496 33.496 34.476 -0.980 RESID 49 (K): N 124.725 124.725 125.722 -0.997 RESID 49 (K): HA 5.357 5.357 4.620 0.737 RESID 49 (K): CA 52.039 52.039 54.878 -2.839 RESID 50 (Q): N 121.028 121.028 122.900 -1.872 RESID 50 (Q): HA 4.986 4.986 4.439 0.547 RESID 50 (Q): CA 52.113 52.113 55.874 -3.761 RESID 50 (Q): CB 23.684 23.684 30.170 -6.486 RESID 51 (Y): N 124.549 124.549 115.710 8.839 RESID 51 (Y): HA 5.218 5.218 4.802 0.416 RESID 51 (Y): CA 54.550 54.550 57.529 -2.978 RESID 51 (Y): CB 40.280 40.280 42.571 -2.291 RESID 52 (H): N 121.301 121.301 119.643 1.658 RESID 52 (H): HA 5.219 5.219 5.202 0.017 RESID 52 (H): CA 51.708 51.708 53.817 -2.109 RESID 52 (H): CB 28.907 28.907 32.860 -3.953 RESID 53 (L): N 127.743 127.743 123.653 4.090 RESID 53 (L): HA 5.208 5.208 4.910 0.298 RESID 53 (L): CA 50.887 50.887 54.121 -3.234 RESID 53 (L): CB 42.084 42.084 46.507 -4.423 RESID 54 (T): N 117.996 117.996 113.910 4.086 RESID 54 (T): HA 4.600 4.600 4.219 0.381 RESID 54 (T): CA 59.774 59.774 60.553 -0.779 RESID 54 (T): CB 67.153 67.153 70.102 -2.949 RESID 55 (L): N 129.329 129.329 122.836 6.493 RESID 55 (L): HA 5.074 5.074 5.074 -0.000 RESID 55 (L): CA 50.769 50.769 53.377 -2.607 RESID 55 (L): CB 42.090 42.090 45.924 -3.834 RESID 56 (R): N 117.231 117.231 121.083 -3.852 RESID 56 (R): HA 5.357 5.357 5.133 0.224 RESID 56 (R): CA 51.875 51.875 54.917 -3.042 RESID 56 (R): CB 31.945 31.945 33.919 -1.974 RESID 57 (E): N 128.411 128.411 128.685 -0.274 RESID 57 (E): HA 4.691 4.691 4.828 -0.137 RESID 57 (E): CA 52.864 52.864 54.980 -2.116 RESID 57 (E): CB 29.942 29.942 32.029 -2.087 RESID 58 (G): N 118.265 118.265 116.319 1.946 RESID 58 (G): CA 44.943 44.943 47.109 -2.166 RESID 59 (S): N 122.061 122.061 118.818 3.243 RESID 59 (S): HA 4.567 4.567 4.606 -0.039 RESID 59 (S): CA 55.730 55.730 58.538 -2.808 RESID 59 (S): CB 61.262 61.262 63.348 -2.086 RESID 60 (K): N 124.154 124.154 121.862 2.292 RESID 60 (K): HA 4.620 4.620 4.661 -0.041 RESID 60 (K): CA 53.444 53.444 55.566 -2.122 RESID 60 (K): CB 32.144 32.144 35.804 -3.660 RESID 61 (E): N 125.701 125.701 124.267 1.434 RESID 61 (E): HA 5.514 5.514 5.456 0.058 RESID 61 (E): CA 52.106 52.106 55.002 -2.897 RESID 61 (E): CB 29.540 29.540 32.824 -3.284 RESID 62 (F): N 121.360 121.360 121.159 0.201 RESID 62 (F): HA 5.046 5.046 4.876 0.170 RESID 62 (F): CA 53.363 53.363 56.006 -2.643 RESID 62 (F): CB 37.799 37.799 41.226 -3.427 RESID 63 (G): N 107.546 107.546 109.439 -1.893 RESID 63 (G): CA 41.632 41.632 43.943 -2.311 RESID 64 (V): N 115.031 115.031 117.790 -2.759 RESID 64 (V): HA 5.020 5.020 4.949 0.071 RESID 64 (V): CA 57.030 57.030 59.544 -2.514 RESID 64 (V): CB 34.152 34.152 35.339 -1.187 RESID 65 (F): N 122.208 122.208 119.338 2.870 RESID 65 (F): HA 5.632 5.632 5.690 -0.058 RESID 65 (F): CA 54.000 54.000 56.578 -2.578 RESID 65 (F): CB 39.295 39.295 42.475 -3.180 RESID 66 (V): N 123.832 123.832 117.391 6.441 RESID 66 (V): HA 5.157 5.157 4.504 0.653 RESID 66 (V): CA 58.634 58.634 61.483 -2.849 RESID 66 (V): CB 32.312 32.312 35.801 -3.489 RESID 67 (T): N 125.293 125.293 121.313 3.980 RESID 67 (T): CA 57.150 57.150 61.730 -4.580 RESID 67 (T): CB 67.050 67.050 70.207 -3.157 RESID 68 (I): N 128.624 128.624 127.287 1.337 RESID 68 (I): HA 4.863 4.863 4.787 0.076 RESID 68 (I): CA 58.233 58.233 60.500 -2.267 RESID 68 (I): CB 39.314 39.314 41.663 -2.349 RESID 69 (S): N 122.023 122.023 120.670 1.353 RESID 69 (S): HA 5.804 5.804 5.527 0.277 RESID 69 (S): CA 53.530 53.530 56.776 -3.246 RESID 69 (S): CB 61.921 61.921 66.106 -4.185 RESID 70 (F): N 123.800 123.800 119.153 4.647 RESID 70 (F): HA 5.377 5.377 5.371 0.006 RESID 70 (F): CA 53.143 53.143 56.167 -3.024 RESID 70 (F): CB 40.368 40.368 40.747 -0.379 RESID 71 (D): N 121.547 121.547 120.347 1.200 RESID 71 (D): HA 5.099 5.099 4.883 0.216 RESID 71 (D): CA 48.222 48.222 51.536 -3.314 RESID 71 (D): CB 40.845 40.845 42.150 -1.305 RESID 72 (P): HA 4.365 4.365 4.397 -0.032 RESID 72 (P): CA 61.599 61.599 64.451 -2.852 RESID 72 (P): CB 29.666 29.666 31.729 -2.063 RESID 73 (Y): N 118.085 118.085 120.280 -2.195 RESID 73 (Y): HA 4.626 4.626 4.380 0.246 RESID 73 (Y): CA 57.330 57.330 59.969 -2.639 RESID 73 (Y): CB 35.580 35.580 37.659 -2.079 RESID 74 (S): N 113.942 113.942 111.663 2.279 RESID 74 (S): HA 4.506 4.506 4.676 -0.170 RESID 74 (S): CA 56.253 56.253 58.029 -1.776 RESID 74 (S): CB 62.670 62.670 63.844 -1.174 RESID 75 (Q): N 115.717 115.717 118.731 -3.014 RESID 75 (Q): HA 4.244 4.244 4.521 -0.277 RESID 75 (Q): CA 55.572 55.572 57.051 -1.479 RESID 75 (Q): CB 23.623 23.623 26.598 -2.974 RESID 76 (K): N 119.205 119.205 120.029 -0.824 RESID 76 (K): HA 4.444 4.444 4.317 0.127 RESID 76 (K): CA 54.013 54.013 56.565 -2.552 RESID 76 (K): CB 31.375 31.375 32.864 -1.489 RESID 77 (V): N 125.587 125.587 127.741 -2.154 RESID 77 (V): HA 4.004 4.004 3.878 0.126 RESID 77 (V): CA 61.558 61.558 63.774 -2.216 RESID 77 (V): CB 30.401 30.401 31.421 -1.020 RESID 78 (N): N 126.604 126.604 127.345 -0.741 RESID 78 (N): HA 4.950 4.950 4.742 0.208 RESID 78 (N): CA 51.577 51.577 54.090 -2.513 RESID 78 (N): CB 37.361 37.361 39.479 -2.118 RESID 79 (K): N 118.463 118.463 118.283 0.180 RESID 79 (K): HA 4.618 4.618 4.687 -0.069 RESID 79 (K): CA 53.572 53.572 55.854 -2.282 RESID 79 (K): CB 33.529 33.529 36.900 -3.371 RESID 80 (I): N 123.294 123.294 120.661 2.633 RESID 80 (I): HA 5.071 5.071 5.106 -0.035 RESID 80 (I): CA 57.696 57.696 59.753 -2.057 RESID 80 (I): CB 38.260 38.260 40.565 -2.305 RESID 81 (A): N 130.466 130.466 128.627 1.839 RESID 81 (A): HA 5.036 5.036 4.829 0.207 RESID 81 (A): CA 48.222 48.222 51.238 -3.016 RESID 81 (A): CB 20.074 20.074 22.237 -2.163 RESID 82 (I): N 122.249 122.249 118.048 4.201 RESID 82 (I): HA 5.242 5.242 4.537 0.705 RESID 82 (I): CA 57.675 57.675 60.209 -2.534 RESID 82 (I): CB 37.792 37.792 40.748 -2.957 RESID 83 (L): N 129.605 129.605 123.062 6.543 RESID 83 (L): HA 4.954 4.954 4.929 0.025 RESID 83 (L): CA 51.332 51.332 53.905 -2.573 RESID 83 (L): CB 43.475 43.475 46.683 -3.208 RESID 84 (E): N 125.594 125.594 118.881 6.713 RESID 84 (E): HA 4.712 4.712 4.916 -0.204 RESID 84 (E): CA 54.390 54.390 55.491 -1.101 RESID 84 (E): CB 28.122 28.122 33.554 -5.432 RESID 85 (E): N 123.904 123.904 124.021 -0.117 RESID 85 (E): HA 4.429 4.429 4.646 -0.217 RESID 85 (E): CA 53.896 53.896 55.882 -1.986 RESID 85 (E): CB 28.642 28.642 31.273 -2.631 RESID 86 (Y): N 123.323 123.323 121.092 2.231 RESID 86 (Y): HA 4.721 4.721 4.969 -0.248 RESID 86 (Y): CA 53.909 53.909 56.783 -2.874 RESID 86 (Y): CB 36.596 36.596 40.256 -3.660 N HA C CA CB H RESID 3 (E): -0.205 0.074 ----- 2.429 0.100 ----- RESID 4 (T): 8.290 0.262 ----- -1.833 -3.257 ----- RESID 5 (P): ----- ----- ----- -2.254 -1.222 ----- RESID 6 (L): -4.065 -0.204 ----- -1.317 -2.877 ----- RESID 8 (T): -0.275 -0.119 ----- -2.537 -3.537 ----- RESID 9 (A): -1.778 0.030 ----- -2.521 -2.013 ----- RESID 10 (R): -2.285 -0.239 ----- -1.546 -4.078 ----- RESID 11 (H): -0.449 0.275 ----- -3.799 -3.314 ----- RESID 12 (M): 1.308 -0.193 ----- -1.408 -6.136 ----- RESID 13 (S): 1.944 0.010 ----- -3.231 -1.892 ----- RESID 14 (K): 1.039 0.054 ----- -2.280 -2.355 ----- RESID 15 (W): 2.275 -0.508 ----- -1.130 -3.173 ----- RESID 16 (E): -1.334 -0.198 ----- -2.738 -1.460 ----- RESID 17 (E): 0.229 -0.133 ----- -2.242 -3.235 ----- RESID 18 (I): -0.601 -0.120 ----- -2.309 -2.180 ----- RESID 19 (A): 3.353 -0.314 ----- -0.707 -3.626 ----- RESID 20 (V): -2.601 -0.465 ----- -1.132 -2.697 ----- RESID 21 (K): 1.138 -0.119 ----- -1.974 1.521 ----- RESID 22 (E): 1.416 -0.427 ----- -0.979 -3.844 ----- RESID 23 (A): 0.700 -0.214 ----- -1.047 -3.102 ----- RESID 24 (K): 1.220 -0.222 ----- -2.691 -3.339 ----- RESID 25 (K): -2.787 -0.201 ----- -1.907 -1.431 ----- RESID 26 (R): -1.894 -0.045 ----- -3.008 -2.608 ----- RESID 27 (Y): -1.024 0.150 ----- -2.858 -3.338 ----- RESID 28 (P): ----- 0.250 ----- -2.028 -2.300 ----- RESID 29 (L): 0.180 -0.088 ----- -2.504 -2.597 ----- RESID 30 (A): 3.059 -0.088 ----- -2.104 -2.608 ----- RESID 31 (Q): 2.063 -0.114 ----- -2.948 -4.330 ----- RESID 32 (V): 3.101 0.168 ----- -1.124 -4.256 ----- RESID 33 (L): 1.536 -0.403 ----- -0.606 -1.499 ----- RESID 34 (F): -3.661 -0.699 ----- -3.146 -2.784 ----- RESID 35 (K): -1.407 0.261 ----- -2.735 -1.922 ----- RESID 36 (Q): -2.850 0.431 ----- -2.283 -3.304 ----- RESID 37 (K): 7.188 0.281 ----- -1.833 -1.967 ----- RESID 38 (V): 7.045 -0.125 ----- -0.851 -3.227 ----- RESID 39 (W): -1.313 0.343 ----- -4.533 0.241 ----- RESID 40 (D): -0.352 0.360 ----- -2.007 -2.411 ----- RESID 41 (R): 3.679 0.116 ----- -2.481 -0.933 ----- RESID 42 (K): 5.547 0.104 ----- -0.699 -2.925 ----- RESID 43 (R): 5.094 0.031 ----- -2.104 -1.845 ----- RESID 44 (K): 0.625 -0.094 ----- -1.865 -2.323 ----- RESID 45 (D): 2.470 0.408 ----- -2.272 -0.829 ----- RESID 46 (E): 0.655 0.125 ----- -2.228 -3.326 ----- RESID 47 (A): 5.562 -0.077 ----- -2.402 -3.267 ----- RESID 48 (V): 3.227 0.391 ----- -2.531 -0.980 ----- RESID 49 (K): -0.997 0.737 ----- -2.839 ----- ----- RESID 50 (Q): -1.872 0.547 ----- -3.761 -6.486 ----- RESID 51 (Y): 8.839 0.416 ----- -2.978 -2.291 ----- RESID 52 (H): 1.658 0.017 ----- -2.109 -3.953 ----- RESID 53 (L): 4.090 0.298 ----- -3.234 -4.423 ----- RESID 54 (T): 4.086 0.381 ----- -0.779 -2.949 ----- RESID 55 (L): 6.493 -0.000 ----- -2.607 -3.834 ----- RESID 56 (R): -3.852 0.224 ----- -3.042 -1.974 ----- RESID 57 (E): -0.274 -0.137 ----- -2.116 -2.087 ----- RESID 58 (G): 1.946 ----- ----- -2.166 ----- ----- RESID 59 (S): 3.243 -0.039 ----- -2.808 -2.086 ----- RESID 60 (K): 2.292 -0.041 ----- -2.122 -3.660 ----- RESID 61 (E): 1.434 0.058 ----- -2.897 -3.284 ----- RESID 62 (F): 0.201 0.170 ----- -2.643 -3.427 ----- RESID 63 (G): -1.893 ----- ----- -2.311 ----- ----- RESID 64 (V): -2.759 0.071 ----- -2.514 -1.187 ----- RESID 65 (F): 2.870 -0.058 ----- -2.578 -3.180 ----- RESID 66 (V): 6.441 0.653 ----- -2.849 -3.489 ----- RESID 67 (T): 3.980 ----- ----- -4.580 -3.157 ----- RESID 68 (I): 1.337 0.076 ----- -2.267 -2.349 ----- RESID 69 (S): 1.353 0.277 ----- -3.246 -4.185 ----- RESID 70 (F): 4.647 0.006 ----- -3.024 -0.379 ----- RESID 71 (D): 1.200 0.216 ----- -3.314 -1.305 ----- RESID 72 (P): ----- -0.032 ----- -2.852 -2.063 ----- RESID 73 (Y): -2.195 0.246 ----- -2.639 -2.079 ----- RESID 74 (S): 2.279 -0.170 ----- -1.776 -1.174 ----- RESID 75 (Q): -3.014 -0.277 ----- -1.479 -2.974 ----- RESID 76 (K): -0.824 0.127 ----- -2.552 -1.489 ----- RESID 77 (V): -2.154 0.126 ----- -2.216 -1.020 ----- RESID 78 (N): -0.741 0.208 ----- -2.513 -2.118 ----- RESID 79 (K): 0.180 -0.069 ----- -2.282 -3.371 ----- RESID 80 (I): 2.633 -0.035 ----- -2.057 -2.305 ----- RESID 81 (A): 1.839 0.207 ----- -3.016 -2.163 ----- RESID 82 (I): 4.201 0.705 ----- -2.534 -2.957 ----- RESID 83 (L): 6.543 0.025 ----- -2.573 -3.208 ----- RESID 84 (E): 6.713 -0.204 ----- -1.101 -5.432 ----- RESID 85 (E): -0.117 -0.217 ----- -1.986 -2.631 ----- RESID 86 (Y): 2.231 -0.248 ----- -2.874 -3.660 ----- DATA CS_STAT_INFO N RMS: 3.264 ppm Count: 81 Average Difference: -1.306 +/- 3.009 ppm DATA CS_STAT_INFO HA RMS: 0.273 ppm Count: 79 Average Difference: -0.038 +/- 0.272 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.447 ppm Count: 84 Average Difference: 2.260 +/- 0.942 ppm DATA CS_STAT_INFO CB RMS: 2.925 ppm Count: 81 Average Difference: 2.629 +/- 1.292 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.598 120.598 124.375 -3.777 RESID 2 (E): CA 53.965 53.965 56.519 -2.554 RESID 2 (E): CB 27.978 27.978 29.306 -1.328 RESID 3 (E): N 120.984 120.984 122.171 -1.187 RESID 3 (E): HA 4.198 4.198 4.325 -0.127 RESID 3 (E): CA 60.035 60.035 57.240 2.795 RESID 3 (E): CB 30.268 30.268 31.135 -0.867 RESID 4 (T): N 117.936 117.936 107.729 10.207 RESID 4 (T): HA 4.665 4.665 4.546 0.119 RESID 4 (T): CA 57.307 57.307 58.971 -1.664 RESID 4 (T): CB 67.215 67.215 70.439 -3.224 RESID 5 (P): CA 60.740 60.740 63.837 -3.097 RESID 5 (P): CB 29.700 29.700 31.867 -2.167 RESID 6 (L): N 122.097 122.097 122.363 -0.266 RESID 6 (L): HA 4.381 4.381 4.617 -0.236 RESID 6 (L): CA 53.015 53.015 53.920 -0.905 RESID 6 (L): CB 40.054 40.054 40.801 -0.747 RESID 8 (T): N 116.987 116.987 113.117 3.870 RESID 8 (T): HA 4.348 4.348 4.333 0.015 RESID 8 (T): CA 59.340 59.340 61.092 -1.752 RESID 8 (T): CB 67.234 67.234 68.768 -1.534 RESID 9 (A): N 125.944 125.944 125.402 0.542 RESID 9 (A): HA 4.374 4.374 4.450 -0.076 RESID 9 (A): CA 50.009 50.009 52.416 -2.406 RESID 9 (A): CB 16.807 16.807 19.441 -2.634 RESID 10 (R): N 119.637 119.637 122.269 -2.632 RESID 10 (R): HA 4.323 4.323 4.552 -0.229 RESID 10 (R): CA 53.532 53.532 54.429 -0.897 RESID 10 (R): CB 28.492 28.492 31.414 -2.922 RESID 11 (H): N 119.667 119.667 119.117 0.550 RESID 11 (H): HA 4.717 4.717 4.289 0.428 RESID 11 (H): CA 52.790 52.790 55.537 -2.747 RESID 11 (H): CB 27.033 27.033 29.313 -2.280 RESID 12 (M): N 122.280 122.280 121.047 1.233 RESID 12 (M): HA 4.543 4.543 4.509 0.034 RESID 12 (M): CA 53.058 53.058 55.647 -2.589 RESID 12 (M): CB 29.647 29.647 33.511 -3.864 RESID 13 (S): N 118.363 118.363 116.128 2.235 RESID 13 (S): HA 4.515 4.515 4.382 0.133 RESID 13 (S): CA 55.083 55.083 58.373 -3.289 RESID 13 (S): CB 62.243 62.243 64.308 -2.065 RESID 14 (K): N 123.039 123.039 123.750 -0.711 RESID 14 (K): HA 3.926 3.926 3.944 -0.018 RESID 14 (K): CA 55.880 55.880 58.725 -2.845 RESID 14 (K): CB 29.495 29.495 31.996 -2.501 RESID 15 (W): N 118.585 118.585 117.061 1.524 RESID 15 (W): HA 4.379 4.379 4.819 -0.440 RESID 15 (W): CA 55.569 55.569 56.496 -0.927 RESID 15 (W): CB 27.426 27.426 29.358 -1.932 RESID 16 (E): N 119.418 119.418 121.306 -1.888 RESID 16 (E): HA 2.976 2.976 3.545 -0.569 RESID 16 (E): CA 56.540 56.540 60.111 -3.571 RESID 16 (E): CB 27.787 27.787 29.317 -1.530 RESID 17 (E): N 117.377 117.377 117.956 -0.579 RESID 17 (E): HA 3.910 3.910 4.009 -0.099 RESID 17 (E): CA 56.898 56.898 59.383 -2.485 RESID 17 (E): CB 26.853 26.853 29.570 -2.717 RESID 18 (I): N 119.807 119.807 119.587 0.220 RESID 18 (I): HA 3.668 3.668 3.702 -0.034 RESID 18 (I): CA 62.745 62.745 64.973 -2.228 RESID 18 (I): CB 35.663 35.663 37.553 -1.890 RESID 19 (A): N 121.744 121.744 122.704 -0.960 RESID 19 (A): HA 3.955 3.955 3.893 0.062 RESID 19 (A): CA 53.443 53.443 55.198 -1.755 RESID 19 (A): CB 15.274 15.274 17.889 -2.615 RESID 20 (V): N 115.918 115.918 118.157 -2.239 RESID 20 (V): HA 3.399 3.399 3.551 -0.152 RESID 20 (V): CA 64.329 64.329 66.342 -2.013 RESID 20 (V): CB 29.404 29.404 30.967 -1.563 RESID 21 (K): N 119.785 119.785 119.861 -0.076 RESID 21 (K): HA 3.921 3.921 3.904 0.017 RESID 21 (K): CA 57.442 57.442 60.270 -2.828 RESID 21 (K): CB 33.512 33.512 32.202 1.310 RESID 22 (E): N 118.955 118.955 118.802 0.153 RESID 22 (E): HA 4.069 4.069 4.071 -0.002 RESID 22 (E): CA 56.261 56.261 59.078 -2.817 RESID 22 (E): CB 26.096 26.096 29.335 -3.240 RESID 23 (A): N 122.253 122.253 118.549 3.704 RESID 23 (A): HA 4.101 4.101 4.381 -0.280 RESID 23 (A): CA 53.226 53.226 53.981 -0.755 RESID 23 (A): CB 15.509 15.509 18.586 -3.077 RESID 24 (K): N 116.889 116.889 115.028 1.861 RESID 24 (K): HA 4.019 4.019 4.423 -0.404 RESID 24 (K): CA 55.745 55.745 57.895 -2.151 RESID 24 (K): CB 29.185 29.185 33.544 -4.359 RESID 25 (K): N 117.772 117.772 121.080 -3.308 RESID 25 (K): HA 4.023 4.023 4.243 -0.220 RESID 25 (K): CA 56.340 56.340 58.616 -2.276 RESID 25 (K): CB 30.202 30.202 32.094 -1.892 RESID 26 (R): N 117.176 117.176 119.216 -2.040 RESID 26 (R): HA 4.057 4.057 3.997 0.060 RESID 26 (R): CA 53.991 53.991 57.352 -3.361 RESID 26 (R): CB 28.034 28.034 30.406 -2.372 RESID 27 (Y): N 117.344 117.344 117.561 -0.217 RESID 27 (Y): HA 5.082 5.082 4.903 0.179 RESID 27 (Y): CA 52.558 52.558 55.199 -2.641 RESID 27 (Y): CB 35.987 35.987 38.497 -2.510 RESID 28 (P): HA 4.749 4.749 4.378 0.371 RESID 28 (P): CA 62.393 62.393 64.747 -2.354 RESID 28 (P): CB 29.855 29.855 32.123 -2.268 RESID 29 (L): N 117.758 117.758 117.052 0.706 RESID 29 (L): HA 4.589 4.589 4.633 -0.044 RESID 29 (L): CA 51.574 51.574 54.172 -2.598 RESID 29 (L): CB 38.890 38.890 41.502 -2.612 RESID 30 (A): N 122.493 122.493 119.009 3.484 RESID 30 (A): HA 4.851 4.851 4.903 -0.052 RESID 30 (A): CA 48.855 48.855 50.858 -2.003 RESID 30 (A): CB 19.668 19.668 22.245 -2.577 RESID 31 (Q): N 118.936 118.936 116.340 2.596 RESID 31 (Q): HA 4.639 4.639 4.730 -0.091 RESID 31 (Q): CA 51.271 51.271 54.266 -2.995 RESID 31 (Q): CB 28.843 28.843 33.235 -4.392 RESID 32 (V): N 123.815 123.815 120.757 3.058 RESID 32 (V): HA 4.665 4.665 4.439 0.226 RESID 32 (V): CA 60.265 60.265 61.458 -1.193 RESID 32 (V): CB 28.878 28.878 33.239 -4.361 RESID 33 (L): N 128.709 128.709 128.600 0.109 RESID 33 (L): HA 4.242 4.242 4.655 -0.413 RESID 33 (L): CA 53.383 53.383 54.500 -1.117 RESID 33 (L): CB 41.123 41.123 43.158 -2.035 RESID 34 (F): N 114.779 114.779 117.944 -3.165 RESID 34 (F): HA 3.906 3.906 4.629 -0.723 RESID 34 (F): CA 53.915 53.915 57.408 -3.493 RESID 34 (F): CB 40.653 40.653 43.473 -2.820 RESID 35 (K): N 120.077 120.077 120.501 -0.424 RESID 35 (K): HA 5.238 5.238 4.608 0.630 RESID 35 (K): CA 52.297 52.297 55.687 -3.390 RESID 35 (K): CB 32.998 32.998 32.262 0.736 RESID 36 (Q): N 119.491 119.491 120.227 -0.736 RESID 36 (Q): HA 5.236 5.236 4.731 0.505 RESID 36 (Q): CA 52.197 52.197 54.865 -2.668 RESID 36 (Q): CB 30.609 30.609 30.930 -0.321 RESID 37 (K): N 128.471 128.471 123.052 5.419 RESID 37 (K): HA 4.795 4.795 4.368 0.427 RESID 37 (K): CA 54.661 54.661 56.316 -1.655 RESID 37 (K): CB 31.273 31.273 33.846 -2.573 RESID 38 (V): N 125.112 125.112 119.242 5.870 RESID 38 (V): HA 4.337 4.337 4.189 0.148 RESID 38 (V): CA 60.252 60.252 62.253 -2.001 RESID 38 (V): CB 30.720 30.720 32.775 -2.055 RESID 39 (W): N 123.085 123.085 130.562 -7.477 RESID 39 (W): HA 4.849 4.849 4.716 0.133 RESID 39 (W): CA 54.206 54.206 57.702 -3.496 RESID 39 (W): CB 30.461 30.461 30.829 -0.368 RESID 40 (D): N 123.000 123.000 125.025 -2.025 RESID 40 (D): HA 5.128 5.128 4.761 0.367 RESID 40 (D): CA 51.105 51.105 54.684 -3.579 RESID 40 (D): CB 41.077 41.077 41.032 0.045 RESID 41 (R): N 123.259 123.259 119.612 3.647 RESID 41 (R): HA 4.548 4.548 4.508 0.040 RESID 41 (R): CA 52.623 52.623 54.805 -2.182 RESID 41 (R): CB 31.417 31.417 32.349 -0.932 RESID 42 (K): N 124.798 124.798 119.623 5.175 RESID 42 (K): HA 4.688 4.688 4.625 0.063 RESID 42 (K): CA 53.773 53.773 55.205 -1.432 RESID 42 (K): CB 31.787 31.787 34.808 -3.021 RESID 43 (R): N 124.461 124.461 120.752 3.709 RESID 43 (R): HA 4.649 4.649 4.418 0.231 RESID 43 (R): CA 52.179 52.179 56.343 -4.164 RESID 43 (R): CB 30.149 30.149 30.807 -0.658 RESID 44 (K): N 121.297 121.297 119.111 2.186 RESID 44 (K): HA 4.023 4.023 4.137 -0.114 RESID 44 (K): CA 56.636 56.636 58.225 -1.589 RESID 44 (K): CB 30.112 30.112 32.764 -2.651 RESID 45 (D): N 115.145 115.145 117.955 -2.810 RESID 45 (D): HA 4.750 4.750 4.897 -0.147 RESID 45 (D): CA 51.100 51.100 53.837 -2.737 RESID 45 (D): CB 38.693 38.693 40.417 -1.724 RESID 46 (E): N 118.274 118.274 117.970 0.304 RESID 46 (E): HA 4.467 4.467 4.521 -0.054 RESID 46 (E): CA 53.722 53.722 56.281 -2.559 RESID 46 (E): CB 30.070 30.070 32.539 -2.469 RESID 47 (A): N 127.506 127.506 120.760 6.746 RESID 47 (A): HA 4.694 4.694 4.797 -0.103 RESID 47 (A): CA 48.108 48.108 51.492 -3.385 RESID 47 (A): CB 18.842 18.842 22.481 -3.639 RESID 48 (V): N 118.088 118.088 119.212 -1.124 RESID 48 (V): HA 5.345 5.345 4.468 0.877 RESID 48 (V): CA 57.625 57.625 61.485 -3.860 RESID 48 (V): CB 33.496 33.496 32.513 0.983 RESID 49 (K): N 124.725 124.725 126.499 -1.774 RESID 49 (K): HA 5.357 5.357 3.760 1.597 RESID 49 (K): CA 52.039 52.039 56.027 -3.988 RESID 50 (Q): N 121.028 121.028 121.658 -0.630 RESID 50 (Q): HA 4.986 4.986 4.939 0.047 RESID 50 (Q): CA 52.113 52.113 54.118 -2.005 RESID 50 (Q): CB 23.684 23.684 32.812 -9.128 RESID 51 (Y): N 124.549 124.549 115.533 9.016 RESID 51 (Y): HA 5.218 5.218 5.001 0.217 RESID 51 (Y): CA 54.550 54.550 57.213 -2.663 RESID 51 (Y): CB 40.280 40.280 43.073 -2.793 RESID 52 (H): N 121.301 121.301 121.231 0.070 RESID 52 (H): HA 5.219 5.219 4.911 0.308 RESID 52 (H): CA 51.708 51.708 54.627 -2.919 RESID 52 (H): CB 28.907 28.907 31.581 -2.674 RESID 53 (L): N 127.743 127.743 128.188 -0.445 RESID 53 (L): HA 5.208 5.208 4.637 0.571 RESID 53 (L): CA 50.887 50.887 52.655 -1.768 RESID 53 (L): CB 42.084 42.084 41.741 0.343 RESID 54 (T): N 117.996 117.996 120.152 -2.156 RESID 54 (T): HA 4.600 4.600 3.692 0.908 RESID 54 (T): CA 59.774 59.774 64.098 -4.324 RESID 54 (T): CB 67.153 67.153 68.778 -1.625 RESID 55 (L): N 129.329 129.329 127.282 2.047 RESID 55 (L): HA 5.074 5.074 5.132 -0.058 RESID 55 (L): CA 50.769 50.769 53.385 -2.616 RESID 55 (L): CB 42.090 42.090 44.572 -2.482 RESID 56 (R): N 117.231 117.231 120.285 -3.054 RESID 56 (R): HA 5.357 5.357 5.185 0.172 RESID 56 (R): CA 51.875 51.875 54.658 -2.783 RESID 56 (R): CB 31.945 31.945 34.233 -2.288 RESID 57 (E): N 128.411 128.411 127.726 0.685 RESID 57 (E): HA 4.691 4.691 4.851 -0.160 RESID 57 (E): CA 52.864 52.864 54.977 -2.113 RESID 57 (E): CB 29.942 29.942 32.179 -2.237 RESID 58 (G): N 118.265 118.265 116.900 1.365 RESID 58 (G): CA 44.943 44.943 47.170 -2.227 RESID 59 (S): N 122.061 122.061 119.119 2.942 RESID 59 (S): HA 4.567 4.567 4.499 0.068 RESID 59 (S): CA 55.730 55.730 58.144 -2.413 RESID 59 (S): CB 61.262 61.262 64.400 -3.138 RESID 60 (K): N 124.154 124.154 123.830 0.324 RESID 60 (K): HA 4.620 4.620 4.498 0.122 RESID 60 (K): CA 53.444 53.444 55.762 -2.318 RESID 60 (K): CB 32.144 32.144 34.303 -2.159 RESID 61 (E): N 125.701 125.701 123.806 1.895 RESID 61 (E): HA 5.514 5.514 5.323 0.191 RESID 61 (E): CA 52.106 52.106 55.324 -3.218 RESID 61 (E): CB 29.540 29.540 32.189 -2.649 RESID 62 (F): N 121.360 121.360 120.266 1.094 RESID 62 (F): HA 5.046 5.046 4.785 0.261 RESID 62 (F): CA 53.363 53.363 55.771 -2.408 RESID 62 (F): CB 37.799 37.799 40.662 -2.863 RESID 63 (G): N 107.546 107.546 112.908 -5.362 RESID 63 (G): CA 41.632 41.632 43.801 -2.169 RESID 64 (V): N 115.031 115.031 120.208 -5.177 RESID 64 (V): HA 5.020 5.020 4.391 0.629 RESID 64 (V): CA 57.030 57.030 60.821 -3.791 RESID 64 (V): CB 34.152 34.152 32.629 1.523 RESID 65 (F): N 122.208 122.208 115.806 6.402 RESID 65 (F): HA 5.632 5.632 5.298 0.334 RESID 65 (F): CA 54.000 54.000 56.752 -2.752 RESID 65 (F): CB 39.295 39.295 43.215 -3.920 RESID 66 (V): N 123.832 123.832 119.910 3.922 RESID 66 (V): HA 5.157 5.157 4.485 0.672 RESID 66 (V): CA 58.634 58.634 61.824 -3.190 RESID 66 (V): CB 32.312 32.312 33.409 -1.097 RESID 67 (T): N 125.293 125.293 124.840 0.453 RESID 67 (T): CA 57.150 57.150 62.729 -5.579 RESID 67 (T): CB 67.050 67.050 68.411 -1.361 RESID 68 (I): N 128.624 128.624 129.833 -1.209 RESID 68 (I): HA 4.863 4.863 4.205 0.658 RESID 68 (I): CA 58.233 58.233 60.451 -2.218 RESID 68 (I): CB 39.314 39.314 37.791 1.524 RESID 69 (S): N 122.023 122.023 123.400 -1.377 RESID 69 (S): HA 5.804 5.804 4.892 0.912 RESID 69 (S): CA 53.530 53.530 59.184 -5.654 RESID 69 (S): CB 61.921 61.921 63.639 -1.718 RESID 70 (F): N 123.800 123.800 122.694 1.106 RESID 70 (F): HA 5.377 5.377 5.444 -0.067 RESID 70 (F): CA 53.143 53.143 55.514 -2.370 RESID 70 (F): CB 40.368 40.368 41.562 -1.194 RESID 71 (D): N 121.547 121.547 119.812 1.735 RESID 71 (D): HA 5.099 5.099 5.089 0.010 RESID 71 (D): CA 48.222 48.222 51.032 -2.810 RESID 71 (D): CB 40.845 40.845 44.202 -3.357 RESID 72 (P): HA 4.365 4.365 4.514 -0.149 RESID 72 (P): CA 61.599 61.599 64.458 -2.859 RESID 72 (P): CB 29.666 29.666 31.803 -2.137 RESID 73 (Y): N 118.085 118.085 117.511 0.574 RESID 73 (Y): HA 4.626 4.626 4.375 0.251 RESID 73 (Y): CA 57.330 57.330 60.427 -3.097 RESID 73 (Y): CB 35.580 35.580 38.495 -2.915 RESID 74 (S): N 113.942 113.942 110.376 3.566 RESID 74 (S): HA 4.506 4.506 4.650 -0.144 RESID 74 (S): CA 56.253 56.253 58.438 -2.185 RESID 74 (S): CB 62.670 62.670 65.321 -2.651 RESID 75 (Q): N 115.717 115.717 118.315 -2.598 RESID 75 (Q): HA 4.244 4.244 4.678 -0.434 RESID 75 (Q): CA 55.572 55.572 57.579 -2.007 RESID 75 (Q): CB 23.623 23.623 26.869 -3.246 RESID 76 (K): N 119.205 119.205 120.985 -1.780 RESID 76 (K): HA 4.444 4.444 4.689 -0.245 RESID 76 (K): CA 54.013 54.013 54.631 -0.618 RESID 76 (K): CB 31.375 31.375 33.548 -2.173 RESID 77 (V): N 125.587 125.587 126.799 -1.212 RESID 77 (V): HA 4.004 4.004 4.150 -0.146 RESID 77 (V): CA 61.558 61.558 62.320 -0.762 RESID 77 (V): CB 30.401 30.401 32.903 -2.502 RESID 78 (N): N 126.604 126.604 128.348 -1.744 RESID 78 (N): HA 4.950 4.950 4.815 0.135 RESID 78 (N): CA 51.577 51.577 54.812 -3.235 RESID 78 (N): CB 37.361 37.361 39.580 -2.219 RESID 79 (K): N 118.463 118.463 118.714 -0.251 RESID 79 (K): HA 4.618 4.618 4.682 -0.064 RESID 79 (K): CA 53.572 53.572 55.435 -1.863 RESID 79 (K): CB 33.529 33.529 36.795 -3.266 RESID 80 (I): N 123.294 123.294 119.872 3.422 RESID 80 (I): HA 5.071 5.071 5.210 -0.139 RESID 80 (I): CA 57.696 57.696 59.366 -1.670 RESID 80 (I): CB 38.260 38.260 39.975 -1.715 RESID 81 (A): N 130.466 130.466 127.164 3.302 RESID 81 (A): HA 5.036 5.036 4.742 0.294 RESID 81 (A): CA 48.222 48.222 50.766 -2.543 RESID 81 (A): CB 20.074 20.074 22.733 -2.659 RESID 82 (I): N 122.249 122.249 119.516 2.733 RESID 82 (I): HA 5.242 5.242 4.411 0.831 RESID 82 (I): CA 57.675 57.675 59.968 -2.293 RESID 82 (I): CB 37.792 37.792 40.041 -2.249 RESID 83 (L): N 129.605 129.605 127.646 1.959 RESID 83 (L): HA 4.954 4.954 4.873 0.081 RESID 83 (L): CA 51.332 51.332 53.656 -2.324 RESID 83 (L): CB 43.475 43.475 45.220 -1.745 RESID 84 (E): N 125.594 125.594 120.113 5.481 RESID 84 (E): HA 4.712 4.712 4.756 -0.044 RESID 84 (E): CA 54.390 54.390 55.632 -1.242 RESID 84 (E): CB 28.122 28.122 33.186 -5.064 RESID 85 (E): N 123.904 123.904 121.241 2.663 RESID 85 (E): HA 4.429 4.429 4.644 -0.215 RESID 85 (E): CA 53.896 53.896 55.665 -1.769 RESID 85 (E): CB 28.642 28.642 31.025 -2.383 RESID 86 (Y): N 123.323 123.323 121.004 2.319 RESID 86 (Y): HA 4.721 4.721 5.229 -0.508 RESID 86 (Y): CA 53.909 53.909 57.124 -3.215 RESID 86 (Y): CB 36.596 36.596 39.910 -3.314 N HA C CA CB H RESID 3 (E): -1.187 -0.127 ----- 2.795 -0.867 ----- RESID 4 (T): 10.207 0.119 ----- -1.664 -3.224 ----- RESID 5 (P): ----- ----- ----- -3.097 -2.167 ----- RESID 6 (L): -0.266 -0.236 ----- -0.905 -0.747 ----- RESID 8 (T): 3.870 0.015 ----- -1.752 -1.534 ----- RESID 9 (A): 0.542 -0.076 ----- -2.406 -2.634 ----- RESID 10 (R): -2.632 -0.229 ----- -0.897 -2.922 ----- RESID 11 (H): 0.550 0.428 ----- -2.747 -2.280 ----- RESID 12 (M): 1.233 0.034 ----- -2.589 -3.864 ----- RESID 13 (S): 2.235 0.133 ----- -3.289 -2.065 ----- RESID 14 (K): -0.711 -0.018 ----- -2.845 -2.501 ----- RESID 15 (W): 1.524 -0.440 ----- -0.927 -1.932 ----- RESID 16 (E): -1.888 -0.569 ----- -3.571 -1.530 ----- RESID 17 (E): -0.579 -0.099 ----- -2.485 -2.717 ----- RESID 18 (I): 0.220 -0.034 ----- -2.228 -1.890 ----- RESID 19 (A): -0.960 0.062 ----- -1.755 -2.615 ----- RESID 20 (V): -2.239 -0.152 ----- -2.013 -1.563 ----- RESID 21 (K): -0.076 0.017 ----- -2.828 1.310 ----- RESID 22 (E): 0.153 -0.002 ----- -2.817 -3.240 ----- RESID 23 (A): 3.704 -0.280 ----- -0.755 -3.077 ----- RESID 24 (K): 1.861 -0.404 ----- -2.151 -4.359 ----- RESID 25 (K): -3.308 -0.220 ----- -2.276 -1.892 ----- RESID 26 (R): -2.040 0.060 ----- -3.361 -2.372 ----- RESID 27 (Y): -0.217 0.179 ----- -2.641 -2.510 ----- RESID 28 (P): ----- 0.371 ----- -2.354 -2.268 ----- RESID 29 (L): 0.706 -0.044 ----- -2.598 -2.612 ----- RESID 30 (A): 3.484 -0.052 ----- -2.003 -2.577 ----- RESID 31 (Q): 2.596 -0.091 ----- -2.995 -4.392 ----- RESID 32 (V): 3.058 0.226 ----- -1.193 -4.361 ----- RESID 33 (L): 0.109 -0.413 ----- -1.117 -2.035 ----- RESID 34 (F): -3.165 -0.723 ----- -3.493 -2.820 ----- RESID 35 (K): -0.424 0.630 ----- -3.390 0.736 ----- RESID 36 (Q): -0.736 0.505 ----- -2.668 -0.321 ----- RESID 37 (K): 5.419 0.427 ----- -1.655 -2.573 ----- RESID 38 (V): 5.870 0.148 ----- -2.001 -2.055 ----- RESID 39 (W): -7.477 0.133 ----- -3.496 -0.368 ----- RESID 40 (D): -2.025 0.367 ----- -3.579 0.045 ----- RESID 41 (R): 3.647 0.040 ----- -2.182 -0.932 ----- RESID 42 (K): 5.175 0.063 ----- -1.432 -3.021 ----- RESID 43 (R): 3.709 0.231 ----- -4.164 -0.658 ----- RESID 44 (K): 2.186 -0.114 ----- -1.589 -2.651 ----- RESID 45 (D): -2.810 -0.147 ----- -2.737 -1.724 ----- RESID 46 (E): 0.304 -0.054 ----- -2.559 -2.469 ----- RESID 47 (A): 6.746 -0.103 ----- -3.385 -3.639 ----- RESID 48 (V): -1.124 0.877 ----- -3.860 0.983 ----- RESID 49 (K): -1.774 1.597 ----- -3.988 ----- ----- RESID 50 (Q): -0.630 0.047 ----- -2.005 -9.128 ----- RESID 51 (Y): 9.016 0.217 ----- -2.663 -2.793 ----- RESID 52 (H): 0.070 0.308 ----- -2.919 -2.674 ----- RESID 53 (L): -0.445 0.571 ----- -1.768 0.343 ----- RESID 54 (T): -2.156 0.908 ----- -4.324 -1.625 ----- RESID 55 (L): 2.047 -0.058 ----- -2.616 -2.482 ----- RESID 56 (R): -3.054 0.172 ----- -2.783 -2.288 ----- RESID 57 (E): 0.685 -0.160 ----- -2.113 -2.237 ----- RESID 58 (G): 1.365 ----- ----- -2.227 ----- ----- RESID 59 (S): 2.942 0.068 ----- -2.413 -3.138 ----- RESID 60 (K): 0.324 0.122 ----- -2.318 -2.159 ----- RESID 61 (E): 1.895 0.191 ----- -3.218 -2.649 ----- RESID 62 (F): 1.094 0.261 ----- -2.408 -2.863 ----- RESID 63 (G): -5.362 ----- ----- -2.169 ----- ----- RESID 64 (V): -5.177 0.629 ----- -3.791 1.523 ----- RESID 65 (F): 6.402 0.334 ----- -2.752 -3.920 ----- RESID 66 (V): 3.922 0.672 ----- -3.190 -1.097 ----- RESID 67 (T): 0.453 ----- ----- -5.579 -1.361 ----- RESID 68 (I): -1.209 0.658 ----- -2.218 1.524 ----- RESID 69 (S): -1.377 0.912 ----- -5.654 -1.718 ----- RESID 70 (F): 1.106 -0.067 ----- -2.370 -1.194 ----- RESID 71 (D): 1.735 0.010 ----- -2.810 -3.357 ----- RESID 72 (P): ----- -0.149 ----- -2.859 -2.137 ----- RESID 73 (Y): 0.574 0.251 ----- -3.097 -2.915 ----- RESID 74 (S): 3.566 -0.144 ----- -2.185 -2.651 ----- RESID 75 (Q): -2.598 -0.434 ----- -2.007 -3.246 ----- RESID 76 (K): -1.780 -0.245 ----- -0.618 -2.173 ----- RESID 77 (V): -1.212 -0.146 ----- -0.762 -2.502 ----- RESID 78 (N): -1.744 0.135 ----- -3.235 -2.219 ----- RESID 79 (K): -0.251 -0.064 ----- -1.863 -3.266 ----- RESID 80 (I): 3.422 -0.139 ----- -1.670 -1.715 ----- RESID 81 (A): 3.302 0.294 ----- -2.543 -2.659 ----- RESID 82 (I): 2.733 0.831 ----- -2.293 -2.249 ----- RESID 83 (L): 1.959 0.081 ----- -2.324 -1.745 ----- RESID 84 (E): 5.481 -0.044 ----- -1.242 -5.064 ----- RESID 85 (E): 2.663 -0.215 ----- -1.769 -2.383 ----- RESID 86 (Y): 2.319 -0.508 ----- -3.215 -3.314 ----- DATA CS_STAT_INFO N RMS: 3.169 ppm Count: 81 Average Difference: -0.763 +/- 3.095 ppm DATA CS_STAT_INFO HA RMS: 0.386 ppm Count: 79 Average Difference: -0.093 +/- 0.377 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.690 ppm Count: 84 Average Difference: 2.455 +/- 1.107 ppm DATA CS_STAT_INFO CB RMS: 2.662 ppm Count: 81 Average Difference: 2.195 +/- 1.516 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.598 120.598 119.970 0.628 RESID 2 (E): CA 53.965 53.965 55.850 -1.885 RESID 2 (E): CB 27.978 27.978 31.208 -3.230 RESID 3 (E): N 120.984 120.984 120.832 0.152 RESID 3 (E): HA 4.198 4.198 4.350 -0.152 RESID 3 (E): CA 60.035 60.035 56.480 3.555 RESID 3 (E): CB 30.268 30.268 30.416 -0.148 RESID 4 (T): N 117.936 117.936 112.947 4.989 RESID 4 (T): HA 4.665 4.665 4.661 0.004 RESID 4 (T): CA 57.307 57.307 58.586 -1.279 RESID 4 (T): CB 67.215 67.215 70.412 -3.197 RESID 5 (P): CA 60.740 60.740 63.701 -2.961 RESID 5 (P): CB 29.700 29.700 31.820 -2.119 RESID 6 (L): N 122.097 122.097 121.054 1.043 RESID 6 (L): HA 4.381 4.381 4.522 -0.141 RESID 6 (L): CA 53.015 53.015 53.968 -0.953 RESID 6 (L): CB 40.054 40.054 39.872 0.182 RESID 8 (T): N 116.987 116.987 115.567 1.420 RESID 8 (T): HA 4.348 4.348 4.510 -0.162 RESID 8 (T): CA 59.340 59.340 62.521 -3.181 RESID 8 (T): CB 67.234 67.234 69.405 -2.171 RESID 9 (A): N 125.944 125.944 126.743 -0.799 RESID 9 (A): HA 4.374 4.374 4.408 -0.034 RESID 9 (A): CA 50.009 50.009 52.793 -2.784 RESID 9 (A): CB 16.807 16.807 20.052 -3.245 RESID 10 (R): N 119.637 119.637 122.797 -3.160 RESID 10 (R): HA 4.323 4.323 4.354 -0.031 RESID 10 (R): CA 53.532 53.532 56.374 -2.842 RESID 10 (R): CB 28.492 28.492 29.037 -0.545 RESID 11 (H): N 119.667 119.667 122.199 -2.532 RESID 11 (H): HA 4.717 4.717 4.605 0.112 RESID 11 (H): CA 52.790 52.790 55.809 -3.019 RESID 11 (H): CB 27.033 27.033 30.851 -3.817 RESID 12 (M): N 122.280 122.280 123.012 -0.732 RESID 12 (M): HA 4.543 4.543 4.741 -0.198 RESID 12 (M): CA 53.058 53.058 54.259 -1.201 RESID 12 (M): CB 29.647 29.647 36.080 -6.433 RESID 13 (S): N 118.363 118.363 117.078 1.285 RESID 13 (S): HA 4.515 4.515 4.539 -0.024 RESID 13 (S): CA 55.083 55.083 57.589 -2.506 RESID 13 (S): CB 62.243 62.243 64.855 -2.612 RESID 14 (K): N 123.039 123.039 123.385 -0.346 RESID 14 (K): HA 3.926 3.926 3.830 0.096 RESID 14 (K): CA 55.880 55.880 58.056 -2.176 RESID 14 (K): CB 29.495 29.495 31.558 -2.063 RESID 15 (W): N 118.585 118.585 117.313 1.272 RESID 15 (W): HA 4.379 4.379 4.805 -0.426 RESID 15 (W): CA 55.569 55.569 56.644 -1.075 RESID 15 (W): CB 27.426 27.426 30.654 -3.228 RESID 16 (E): N 119.418 119.418 120.865 -1.447 RESID 16 (E): HA 2.976 2.976 3.705 -0.729 RESID 16 (E): CA 56.540 56.540 59.508 -2.968 RESID 16 (E): CB 27.787 27.787 28.374 -0.587 RESID 17 (E): N 117.377 117.377 119.731 -2.354 RESID 17 (E): HA 3.910 3.910 4.046 -0.136 RESID 17 (E): CA 56.898 56.898 59.358 -2.460 RESID 17 (E): CB 26.853 26.853 29.453 -2.600 RESID 18 (I): N 119.807 119.807 120.041 -0.234 RESID 18 (I): HA 3.668 3.668 3.776 -0.108 RESID 18 (I): CA 62.745 62.745 65.280 -2.535 RESID 18 (I): CB 35.663 35.663 37.785 -2.122 RESID 19 (A): N 121.744 121.744 122.598 -0.854 RESID 19 (A): HA 3.955 3.955 4.060 -0.105 RESID 19 (A): CA 53.443 53.443 55.476 -2.033 RESID 19 (A): CB 15.274 15.274 18.403 -3.129 RESID 20 (V): N 115.918 115.918 118.262 -2.344 RESID 20 (V): HA 3.399 3.399 3.531 -0.133 RESID 20 (V): CA 64.329 64.329 67.031 -2.702 RESID 20 (V): CB 29.404 29.404 31.483 -2.079 RESID 21 (K): N 119.785 119.785 119.011 0.774 RESID 21 (K): HA 3.921 3.921 4.018 -0.097 RESID 21 (K): CA 57.442 57.442 59.829 -2.387 RESID 21 (K): CB 33.512 33.512 32.238 1.274 RESID 22 (E): N 118.955 118.955 119.845 -0.890 RESID 22 (E): HA 4.069 4.069 4.124 -0.055 RESID 22 (E): CA 56.261 56.261 59.408 -3.147 RESID 22 (E): CB 26.096 26.096 29.510 -3.414 RESID 23 (A): N 122.253 122.253 118.056 4.197 RESID 23 (A): HA 4.101 4.101 4.467 -0.366 RESID 23 (A): CA 53.226 53.226 53.529 -0.303 RESID 23 (A): CB 15.509 15.509 18.465 -2.956 RESID 24 (K): N 116.889 116.889 115.457 1.432 RESID 24 (K): HA 4.019 4.019 4.454 -0.435 RESID 24 (K): CA 55.745 55.745 57.983 -2.239 RESID 24 (K): CB 29.185 29.185 33.561 -4.376 RESID 25 (K): N 117.772 117.772 121.251 -3.479 RESID 25 (K): HA 4.023 4.023 4.231 -0.208 RESID 25 (K): CA 56.340 56.340 58.645 -2.305 RESID 25 (K): CB 30.202 30.202 31.994 -1.792 RESID 26 (R): N 117.176 117.176 118.856 -1.680 RESID 26 (R): HA 4.057 4.057 4.085 -0.028 RESID 26 (R): CA 53.991 53.991 57.227 -3.236 RESID 26 (R): CB 28.034 28.034 30.481 -2.447 RESID 27 (Y): N 117.344 117.344 117.457 -0.113 RESID 27 (Y): HA 5.082 5.082 4.861 0.221 RESID 27 (Y): CA 52.558 52.558 55.557 -2.999 RESID 27 (Y): CB 35.987 35.987 38.917 -2.930 RESID 28 (P): HA 4.749 4.749 4.488 0.261 RESID 28 (P): CA 62.393 62.393 64.411 -2.018 RESID 28 (P): CB 29.855 29.855 32.238 -2.383 RESID 29 (L): N 117.758 117.758 118.678 -0.920 RESID 29 (L): HA 4.589 4.589 4.360 0.229 RESID 29 (L): CA 51.574 51.574 55.432 -3.858 RESID 29 (L): CB 38.890 38.890 41.996 -3.106 RESID 30 (A): N 122.493 122.493 117.142 5.351 RESID 30 (A): HA 4.851 4.851 4.896 -0.045 RESID 30 (A): CA 48.855 48.855 50.869 -2.014 RESID 30 (A): CB 19.668 19.668 22.739 -3.071 RESID 31 (Q): N 118.936 118.936 118.719 0.217 RESID 31 (Q): HA 4.639 4.639 4.750 -0.111 RESID 31 (Q): CA 51.271 51.271 53.827 -2.556 RESID 31 (Q): CB 28.843 28.843 31.853 -3.010 RESID 32 (V): N 123.815 123.815 123.431 0.384 RESID 32 (V): HA 4.665 4.665 4.408 0.257 RESID 32 (V): CA 60.265 60.265 61.964 -1.699 RESID 32 (V): CB 28.878 28.878 32.755 -3.877 RESID 33 (L): N 128.709 128.709 125.131 3.578 RESID 33 (L): HA 4.242 4.242 4.667 -0.425 RESID 33 (L): CA 53.383 53.383 54.599 -1.216 RESID 33 (L): CB 41.123 41.123 43.075 -1.952 RESID 34 (F): N 114.779 114.779 119.088 -4.309 RESID 34 (F): HA 3.906 3.906 4.688 -0.782 RESID 34 (F): CA 53.915 53.915 57.306 -3.391 RESID 34 (F): CB 40.653 40.653 43.340 -2.687 RESID 35 (K): N 120.077 120.077 124.109 -4.032 RESID 35 (K): HA 5.238 5.238 4.714 0.524 RESID 35 (K): CA 52.297 52.297 55.219 -2.922 RESID 35 (K): CB 32.998 32.998 34.047 -1.049 RESID 36 (Q): N 119.491 119.491 121.551 -2.060 RESID 36 (Q): HA 5.236 5.236 4.864 0.372 RESID 36 (Q): CA 52.197 52.197 54.534 -2.337 RESID 36 (Q): CB 30.609 30.609 33.161 -2.552 RESID 37 (K): N 128.471 128.471 121.693 6.778 RESID 37 (K): HA 4.795 4.795 4.249 0.546 RESID 37 (K): CA 54.661 54.661 57.192 -2.531 RESID 37 (K): CB 31.273 31.273 33.039 -1.766 RESID 38 (V): N 125.112 125.112 116.322 8.790 RESID 38 (V): HA 4.337 4.337 4.414 -0.077 RESID 38 (V): CA 60.252 60.252 60.433 -0.181 RESID 38 (V): CB 30.720 30.720 33.525 -2.805 RESID 39 (W): N 123.085 123.085 123.533 -0.448 RESID 39 (W): HA 4.849 4.849 4.476 0.373 RESID 39 (W): CA 54.206 54.206 58.185 -3.979 RESID 39 (W): CB 30.461 30.461 30.474 -0.012 RESID 40 (D): N 123.000 123.000 122.533 0.467 RESID 40 (D): HA 5.128 5.128 4.769 0.359 RESID 40 (D): CA 51.105 51.105 52.743 -1.638 RESID 40 (D): CB 41.077 41.077 43.768 -2.691 RESID 41 (R): N 123.259 123.259 118.664 4.595 RESID 41 (R): HA 4.548 4.548 4.230 0.318 RESID 41 (R): CA 52.623 52.623 54.652 -2.029 RESID 41 (R): CB 31.417 31.417 33.597 -2.180 RESID 42 (K): N 124.798 124.798 119.834 4.964 RESID 42 (K): HA 4.688 4.688 4.638 0.050 RESID 42 (K): CA 53.773 53.773 54.764 -0.991 RESID 42 (K): CB 31.787 31.787 35.065 -3.278 RESID 43 (R): N 124.461 124.461 121.957 2.504 RESID 43 (R): HA 4.649 4.649 4.580 0.069 RESID 43 (R): CA 52.179 52.179 55.555 -3.376 RESID 43 (R): CB 30.149 30.149 30.632 -0.483 RESID 44 (K): N 121.297 121.297 120.257 1.040 RESID 44 (K): HA 4.023 4.023 4.120 -0.097 RESID 44 (K): CA 56.636 56.636 58.857 -2.221 RESID 44 (K): CB 30.112 30.112 32.199 -2.087 RESID 45 (D): N 115.145 115.145 112.771 2.374 RESID 45 (D): HA 4.750 4.750 4.852 -0.102 RESID 45 (D): CA 51.100 51.100 53.527 -2.427 RESID 45 (D): CB 38.693 38.693 41.521 -2.828 RESID 46 (E): N 118.274 118.274 118.090 0.184 RESID 46 (E): HA 4.467 4.467 4.853 -0.386 RESID 46 (E): CA 53.722 53.722 55.420 -1.698 RESID 46 (E): CB 30.070 30.070 33.866 -3.796 RESID 47 (A): N 127.506 127.506 123.713 3.793 RESID 47 (A): HA 4.694 4.694 4.935 -0.241 RESID 47 (A): CA 48.108 48.108 50.254 -2.146 RESID 47 (A): CB 18.842 18.842 22.447 -3.604 RESID 48 (V): N 118.088 118.088 114.740 3.348 RESID 48 (V): HA 5.345 5.345 4.993 0.352 RESID 48 (V): CA 57.625 57.625 60.237 -2.612 RESID 48 (V): CB 33.496 33.496 34.739 -1.243 RESID 49 (K): N 124.725 124.725 126.970 -2.245 RESID 49 (K): HA 5.357 5.357 4.573 0.784 RESID 49 (K): CA 52.039 52.039 55.984 -3.945 RESID 50 (Q): N 121.028 121.028 120.127 0.901 RESID 50 (Q): HA 4.986 4.986 4.611 0.375 RESID 50 (Q): CA 52.113 52.113 54.222 -2.110 RESID 50 (Q): CB 23.684 23.684 30.359 -6.675 RESID 51 (Y): N 124.549 124.549 116.815 7.734 RESID 51 (Y): HA 5.218 5.218 4.957 0.261 RESID 51 (Y): CA 54.550 54.550 57.268 -2.718 RESID 51 (Y): CB 40.280 40.280 42.927 -2.647 RESID 52 (H): N 121.301 121.301 119.385 1.916 RESID 52 (H): HA 5.219 5.219 5.242 -0.023 RESID 52 (H): CA 51.708 51.708 54.140 -2.432 RESID 52 (H): CB 28.907 28.907 32.400 -3.493 RESID 53 (L): N 127.743 127.743 126.431 1.312 RESID 53 (L): HA 5.208 5.208 4.785 0.423 RESID 53 (L): CA 50.887 50.887 52.699 -1.812 RESID 53 (L): CB 42.084 42.084 45.687 -3.603 RESID 54 (T): N 117.996 117.996 116.847 1.149 RESID 54 (T): HA 4.600 4.600 4.561 0.039 RESID 54 (T): CA 59.774 59.774 62.113 -2.339 RESID 54 (T): CB 67.153 67.153 70.262 -3.109 RESID 55 (L): N 129.329 129.329 124.194 5.135 RESID 55 (L): HA 5.074 5.074 4.967 0.107 RESID 55 (L): CA 50.769 50.769 52.781 -2.012 RESID 55 (L): CB 42.090 42.090 44.922 -2.833 RESID 56 (R): N 117.231 117.231 120.654 -3.423 RESID 56 (R): HA 5.357 5.357 4.675 0.682 RESID 56 (R): CA 51.875 51.875 54.855 -2.980 RESID 56 (R): CB 31.945 31.945 32.321 -0.376 RESID 57 (E): N 128.411 128.411 128.854 -0.443 RESID 57 (E): HA 4.691 4.691 4.725 -0.034 RESID 57 (E): CA 52.864 52.864 56.731 -3.867 RESID 57 (E): CB 29.942 29.942 30.955 -1.013 RESID 58 (G): N 118.265 118.265 116.557 1.708 RESID 58 (G): CA 44.943 44.943 46.889 -1.946 RESID 59 (S): N 122.061 122.061 119.206 2.855 RESID 59 (S): HA 4.567 4.567 4.764 -0.197 RESID 59 (S): CA 55.730 55.730 57.956 -2.226 RESID 59 (S): CB 61.262 61.262 63.270 -2.008 RESID 60 (K): N 124.154 124.154 122.276 1.878 RESID 60 (K): HA 4.620 4.620 4.698 -0.078 RESID 60 (K): CA 53.444 53.444 55.383 -1.939 RESID 60 (K): CB 32.144 32.144 36.262 -4.118 RESID 61 (E): N 125.701 125.701 122.270 3.431 RESID 61 (E): HA 5.514 5.514 5.031 0.483 RESID 61 (E): CA 52.106 52.106 55.841 -3.735 RESID 61 (E): CB 29.540 29.540 32.222 -2.682 RESID 62 (F): N 121.360 121.360 121.752 -0.392 RESID 62 (F): HA 5.046 5.046 4.994 0.052 RESID 62 (F): CA 53.363 53.363 56.027 -2.664 RESID 62 (F): CB 37.799 37.799 41.517 -3.717 RESID 63 (G): N 107.546 107.546 107.120 0.426 RESID 63 (G): CA 41.632 41.632 43.595 -1.963 RESID 64 (V): N 115.031 115.031 117.415 -2.384 RESID 64 (V): HA 5.020 5.020 5.027 -0.007 RESID 64 (V): CA 57.030 57.030 58.959 -1.929 RESID 64 (V): CB 34.152 34.152 34.977 -0.825 RESID 65 (F): N 122.208 122.208 123.225 -1.017 RESID 65 (F): HA 5.632 5.632 5.058 0.574 RESID 65 (F): CA 54.000 54.000 56.731 -2.731 RESID 65 (F): CB 39.295 39.295 41.631 -2.336 RESID 66 (V): N 123.832 123.832 117.818 6.014 RESID 66 (V): HA 5.157 5.157 4.489 0.668 RESID 66 (V): CA 58.634 58.634 61.391 -2.757 RESID 66 (V): CB 32.312 32.312 34.958 -2.646 RESID 67 (T): N 125.293 125.293 123.304 1.989 RESID 67 (T): CA 57.150 57.150 61.811 -4.661 RESID 67 (T): CB 67.050 67.050 69.496 -2.446 RESID 68 (I): N 128.624 128.624 129.092 -0.468 RESID 68 (I): HA 4.863 4.863 4.348 0.515 RESID 68 (I): CA 58.233 58.233 60.661 -2.428 RESID 68 (I): CB 39.314 39.314 39.081 0.233 RESID 69 (S): N 122.023 122.023 122.971 -0.948 RESID 69 (S): HA 5.804 5.804 5.079 0.725 RESID 69 (S): CA 53.530 53.530 57.686 -4.156 RESID 69 (S): CB 61.921 61.921 64.048 -2.127 RESID 70 (F): N 123.800 123.800 122.675 1.125 RESID 70 (F): HA 5.377 5.377 5.380 -0.003 RESID 70 (F): CA 53.143 53.143 54.929 -1.786 RESID 70 (F): CB 40.368 40.368 41.930 -1.562 RESID 71 (D): N 121.547 121.547 119.932 1.615 RESID 71 (D): HA 5.099 5.099 5.124 -0.025 RESID 71 (D): CA 48.222 48.222 50.285 -2.063 RESID 71 (D): CB 40.845 40.845 44.321 -3.476 RESID 72 (P): HA 4.365 4.365 4.660 -0.295 RESID 72 (P): CA 61.599 61.599 63.768 -2.169 RESID 72 (P): CB 29.666 29.666 32.248 -2.582 RESID 73 (Y): N 118.085 118.085 120.382 -2.297 RESID 73 (Y): HA 4.626 4.626 4.387 0.239 RESID 73 (Y): CA 57.330 57.330 58.903 -1.573 RESID 73 (Y): CB 35.580 35.580 38.235 -2.655 RESID 74 (S): N 113.942 113.942 111.205 2.737 RESID 74 (S): HA 4.506 4.506 4.659 -0.153 RESID 74 (S): CA 56.253 56.253 57.965 -1.712 RESID 74 (S): CB 62.670 62.670 64.002 -1.332 RESID 75 (Q): N 115.717 115.717 119.636 -3.919 RESID 75 (Q): HA 4.244 4.244 4.637 -0.393 RESID 75 (Q): CA 55.572 55.572 57.118 -1.546 RESID 75 (Q): CB 23.623 23.623 26.940 -3.317 RESID 76 (K): N 119.205 119.205 119.924 -0.719 RESID 76 (K): HA 4.444 4.444 4.482 -0.038 RESID 76 (K): CA 54.013 54.013 55.694 -1.681 RESID 76 (K): CB 31.375 31.375 33.761 -2.386 RESID 77 (V): N 125.587 125.587 126.508 -0.921 RESID 77 (V): HA 4.004 4.004 4.086 -0.082 RESID 77 (V): CA 61.558 61.558 62.319 -0.761 RESID 77 (V): CB 30.401 30.401 32.743 -2.342 RESID 78 (N): N 126.604 126.604 128.617 -2.013 RESID 78 (N): HA 4.950 4.950 4.697 0.253 RESID 78 (N): CA 51.577 51.577 55.208 -3.631 RESID 78 (N): CB 37.361 37.361 39.172 -1.811 RESID 79 (K): N 118.463 118.463 117.858 0.605 RESID 79 (K): HA 4.618 4.618 4.689 -0.071 RESID 79 (K): CA 53.572 53.572 55.559 -1.987 RESID 79 (K): CB 33.529 33.529 36.872 -3.343 RESID 80 (I): N 123.294 123.294 120.470 2.824 RESID 80 (I): HA 5.071 5.071 5.314 -0.243 RESID 80 (I): CA 57.696 57.696 58.695 -0.999 RESID 80 (I): CB 38.260 38.260 39.591 -1.331 RESID 81 (A): N 130.466 130.466 128.209 2.257 RESID 81 (A): HA 5.036 5.036 4.824 0.212 RESID 81 (A): CA 48.222 48.222 51.117 -2.895 RESID 81 (A): CB 20.074 20.074 22.469 -2.395 RESID 82 (I): N 122.249 122.249 118.867 3.382 RESID 82 (I): HA 5.242 5.242 4.560 0.682 RESID 82 (I): CA 57.675 57.675 59.873 -2.198 RESID 82 (I): CB 37.792 37.792 40.954 -3.162 RESID 83 (L): N 129.605 129.605 123.659 5.946 RESID 83 (L): HA 4.954 4.954 4.870 0.084 RESID 83 (L): CA 51.332 51.332 54.246 -2.914 RESID 83 (L): CB 43.475 43.475 46.473 -2.998 RESID 84 (E): N 125.594 125.594 121.328 4.266 RESID 84 (E): HA 4.712 4.712 4.645 0.067 RESID 84 (E): CA 54.390 54.390 55.323 -0.933 RESID 84 (E): CB 28.122 28.122 33.551 -5.429 RESID 85 (E): N 123.904 123.904 126.437 -2.533 RESID 85 (E): HA 4.429 4.429 4.166 0.263 RESID 85 (E): CA 53.896 53.896 56.340 -2.443 RESID 85 (E): CB 28.642 28.642 30.590 -1.948 RESID 86 (Y): N 123.323 123.323 119.222 4.101 RESID 86 (Y): HA 4.721 4.721 4.711 0.010 RESID 86 (Y): CA 53.909 53.909 57.282 -3.373 RESID 86 (Y): CB 36.596 36.596 39.537 -2.941 N HA C CA CB H RESID 3 (E): 0.152 -0.152 ----- 3.555 -0.148 ----- RESID 4 (T): 4.989 0.004 ----- -1.279 -3.197 ----- RESID 5 (P): ----- ----- ----- -2.961 -2.119 ----- RESID 6 (L): 1.043 -0.141 ----- -0.953 0.182 ----- RESID 8 (T): 1.420 -0.162 ----- -3.181 -2.171 ----- RESID 9 (A): -0.799 -0.034 ----- -2.784 -3.245 ----- RESID 10 (R): -3.160 -0.031 ----- -2.842 -0.545 ----- RESID 11 (H): -2.532 0.112 ----- -3.019 -3.817 ----- RESID 12 (M): -0.732 -0.198 ----- -1.201 -6.433 ----- RESID 13 (S): 1.285 -0.024 ----- -2.506 -2.612 ----- RESID 14 (K): -0.346 0.096 ----- -2.176 -2.063 ----- RESID 15 (W): 1.272 -0.426 ----- -1.075 -3.228 ----- RESID 16 (E): -1.447 -0.729 ----- -2.968 -0.587 ----- RESID 17 (E): -2.354 -0.136 ----- -2.460 -2.600 ----- RESID 18 (I): -0.234 -0.108 ----- -2.535 -2.122 ----- RESID 19 (A): -0.854 -0.105 ----- -2.033 -3.129 ----- RESID 20 (V): -2.344 -0.133 ----- -2.702 -2.079 ----- RESID 21 (K): 0.774 -0.097 ----- -2.387 1.274 ----- RESID 22 (E): -0.890 -0.055 ----- -3.147 -3.414 ----- RESID 23 (A): 4.197 -0.366 ----- -0.303 -2.956 ----- RESID 24 (K): 1.432 -0.435 ----- -2.239 -4.376 ----- RESID 25 (K): -3.479 -0.208 ----- -2.305 -1.792 ----- RESID 26 (R): -1.680 -0.028 ----- -3.236 -2.447 ----- RESID 27 (Y): -0.113 0.221 ----- -2.999 -2.930 ----- RESID 28 (P): ----- 0.261 ----- -2.018 -2.383 ----- RESID 29 (L): -0.920 0.229 ----- -3.858 -3.106 ----- RESID 30 (A): 5.351 -0.045 ----- -2.014 -3.071 ----- RESID 31 (Q): 0.217 -0.111 ----- -2.556 -3.010 ----- RESID 32 (V): 0.384 0.257 ----- -1.699 -3.877 ----- RESID 33 (L): 3.578 -0.425 ----- -1.216 -1.952 ----- RESID 34 (F): -4.309 -0.782 ----- -3.391 -2.687 ----- RESID 35 (K): -4.032 0.524 ----- -2.922 -1.049 ----- RESID 36 (Q): -2.060 0.372 ----- -2.337 -2.552 ----- RESID 37 (K): 6.778 0.546 ----- -2.531 -1.766 ----- RESID 38 (V): 8.790 -0.077 ----- -0.181 -2.805 ----- RESID 39 (W): -0.448 0.373 ----- -3.979 -0.012 ----- RESID 40 (D): 0.467 0.359 ----- -1.638 -2.691 ----- RESID 41 (R): 4.595 0.318 ----- -2.029 -2.180 ----- RESID 42 (K): 4.964 0.050 ----- -0.991 -3.278 ----- RESID 43 (R): 2.504 0.069 ----- -3.376 -0.483 ----- RESID 44 (K): 1.040 -0.097 ----- -2.221 -2.087 ----- RESID 45 (D): 2.374 -0.102 ----- -2.427 -2.828 ----- RESID 46 (E): 0.184 -0.386 ----- -1.698 -3.796 ----- RESID 47 (A): 3.793 -0.241 ----- -2.146 -3.604 ----- RESID 48 (V): 3.348 0.352 ----- -2.612 -1.243 ----- RESID 49 (K): -2.245 0.784 ----- -3.945 ----- ----- RESID 50 (Q): 0.901 0.375 ----- -2.110 -6.675 ----- RESID 51 (Y): 7.734 0.261 ----- -2.718 -2.647 ----- RESID 52 (H): 1.916 -0.023 ----- -2.432 -3.493 ----- RESID 53 (L): 1.312 0.423 ----- -1.812 -3.603 ----- RESID 54 (T): 1.149 0.039 ----- -2.339 -3.109 ----- RESID 55 (L): 5.135 0.107 ----- -2.012 -2.833 ----- RESID 56 (R): -3.423 0.682 ----- -2.980 -0.376 ----- RESID 57 (E): -0.443 -0.034 ----- -3.867 -1.013 ----- RESID 58 (G): 1.708 ----- ----- -1.946 ----- ----- RESID 59 (S): 2.855 -0.197 ----- -2.226 -2.008 ----- RESID 60 (K): 1.878 -0.078 ----- -1.939 -4.118 ----- RESID 61 (E): 3.431 0.483 ----- -3.735 -2.682 ----- RESID 62 (F): -0.392 0.052 ----- -2.664 -3.717 ----- RESID 63 (G): 0.426 ----- ----- -1.963 ----- ----- RESID 64 (V): -2.384 -0.007 ----- -1.929 -0.825 ----- RESID 65 (F): -1.017 0.574 ----- -2.731 -2.336 ----- RESID 66 (V): 6.014 0.668 ----- -2.757 -2.646 ----- RESID 67 (T): 1.989 ----- ----- -4.661 -2.446 ----- RESID 68 (I): -0.468 0.515 ----- -2.428 0.233 ----- RESID 69 (S): -0.948 0.725 ----- -4.156 -2.127 ----- RESID 70 (F): 1.125 -0.003 ----- -1.786 -1.562 ----- RESID 71 (D): 1.615 -0.025 ----- -2.063 -3.476 ----- RESID 72 (P): ----- -0.295 ----- -2.169 -2.582 ----- RESID 73 (Y): -2.297 0.239 ----- -1.573 -2.655 ----- RESID 74 (S): 2.737 -0.153 ----- -1.712 -1.332 ----- RESID 75 (Q): -3.919 -0.393 ----- -1.546 -3.317 ----- RESID 76 (K): -0.719 -0.038 ----- -1.681 -2.386 ----- RESID 77 (V): -0.921 -0.082 ----- -0.761 -2.342 ----- RESID 78 (N): -2.013 0.253 ----- -3.631 -1.811 ----- RESID 79 (K): 0.605 -0.071 ----- -1.987 -3.343 ----- RESID 80 (I): 2.824 -0.243 ----- -0.999 -1.331 ----- RESID 81 (A): 2.257 0.212 ----- -2.895 -2.395 ----- RESID 82 (I): 3.382 0.682 ----- -2.198 -3.162 ----- RESID 83 (L): 5.946 0.084 ----- -2.914 -2.998 ----- RESID 84 (E): 4.266 0.067 ----- -0.933 -5.429 ----- RESID 85 (E): -2.533 0.263 ----- -2.443 -1.948 ----- RESID 86 (Y): 4.101 0.010 ----- -3.373 -2.941 ----- DATA CS_STAT_INFO N RMS: 2.967 ppm Count: 81 Average Difference: -0.919 +/- 2.839 ppm DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 79 Average Difference: -0.053 +/- 0.319 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.519 ppm Count: 84 Average Difference: 2.279 +/- 1.077 ppm DATA CS_STAT_INFO CB RMS: 2.815 ppm Count: 81 Average Difference: 2.490 +/- 1.322 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.598 120.598 120.788 -0.190 RESID 2 (E): CA 53.965 53.965 55.921 -1.956 RESID 2 (E): CB 27.978 27.978 31.405 -3.427 RESID 3 (E): N 120.984 120.984 121.275 -0.291 RESID 3 (E): HA 4.198 4.198 4.067 0.131 RESID 3 (E): CA 60.035 60.035 57.537 2.498 RESID 3 (E): CB 30.268 30.268 30.098 0.170 RESID 4 (T): N 117.936 117.936 108.421 9.515 RESID 4 (T): HA 4.665 4.665 4.330 0.335 RESID 4 (T): CA 57.307 57.307 59.331 -2.024 RESID 4 (T): CB 67.215 67.215 70.175 -2.960 RESID 5 (P): CA 60.740 60.740 63.400 -2.660 RESID 5 (P): CB 29.700 29.700 30.102 -0.402 RESID 6 (L): N 122.097 122.097 121.536 0.561 RESID 6 (L): HA 4.381 4.381 4.839 -0.458 RESID 6 (L): CA 53.015 53.015 54.318 -1.303 RESID 6 (L): CB 40.054 40.054 41.651 -1.597 RESID 8 (T): N 116.987 116.987 117.039 -0.052 RESID 8 (T): HA 4.348 4.348 4.564 -0.216 RESID 8 (T): CA 59.340 59.340 61.810 -2.470 RESID 8 (T): CB 67.234 67.234 68.842 -1.608 RESID 9 (A): N 125.944 125.944 125.220 0.724 RESID 9 (A): HA 4.374 4.374 4.520 -0.146 RESID 9 (A): CA 50.009 50.009 52.282 -2.273 RESID 9 (A): CB 16.807 16.807 20.323 -3.516 RESID 10 (R): N 119.637 119.637 120.600 -0.963 RESID 10 (R): HA 4.323 4.323 4.513 -0.190 RESID 10 (R): CA 53.532 53.532 56.414 -2.882 RESID 10 (R): CB 28.492 28.492 30.763 -2.271 RESID 11 (H): N 119.667 119.667 119.244 0.423 RESID 11 (H): HA 4.717 4.717 4.734 -0.017 RESID 11 (H): CA 52.790 52.790 55.475 -2.685 RESID 11 (H): CB 27.033 27.033 30.429 -3.396 RESID 12 (M): N 122.280 122.280 127.857 -5.577 RESID 12 (M): HA 4.543 4.543 4.688 -0.145 RESID 12 (M): CA 53.058 53.058 54.751 -1.693 RESID 12 (M): CB 29.647 29.647 33.596 -3.949 RESID 13 (S): N 118.363 118.363 120.605 -2.242 RESID 13 (S): HA 4.515 4.515 4.473 0.042 RESID 13 (S): CA 55.083 55.083 58.371 -3.288 RESID 13 (S): CB 62.243 62.243 64.731 -2.488 RESID 14 (K): N 123.039 123.039 124.030 -0.991 RESID 14 (K): HA 3.926 3.926 3.863 0.063 RESID 14 (K): CA 55.880 55.880 58.798 -2.918 RESID 14 (K): CB 29.495 29.495 31.890 -2.395 RESID 15 (W): N 118.585 118.585 116.576 2.009 RESID 15 (W): HA 4.379 4.379 4.767 -0.388 RESID 15 (W): CA 55.569 55.569 56.670 -1.101 RESID 15 (W): CB 27.426 27.426 29.184 -1.758 RESID 16 (E): N 119.418 119.418 120.708 -1.290 RESID 16 (E): HA 2.976 2.976 2.767 0.209 RESID 16 (E): CA 56.540 56.540 59.758 -3.218 RESID 16 (E): CB 27.787 27.787 29.224 -1.437 RESID 17 (E): N 117.377 117.377 117.996 -0.619 RESID 17 (E): HA 3.910 3.910 4.025 -0.115 RESID 17 (E): CA 56.898 56.898 59.201 -2.303 RESID 17 (E): CB 26.853 26.853 29.212 -2.359 RESID 18 (I): N 119.807 119.807 120.723 -0.916 RESID 18 (I): HA 3.668 3.668 3.782 -0.114 RESID 18 (I): CA 62.745 62.745 64.509 -1.764 RESID 18 (I): CB 35.663 35.663 37.635 -1.972 RESID 19 (A): N 121.744 121.744 122.976 -1.232 RESID 19 (A): HA 3.955 3.955 3.967 -0.012 RESID 19 (A): CA 53.443 53.443 55.383 -1.940 RESID 19 (A): CB 15.274 15.274 18.088 -2.814 RESID 20 (V): N 115.918 115.918 118.286 -2.368 RESID 20 (V): HA 3.399 3.399 3.391 0.008 RESID 20 (V): CA 64.329 64.329 66.550 -2.221 RESID 20 (V): CB 29.404 29.404 31.346 -1.942 RESID 21 (K): N 119.785 119.785 119.227 0.558 RESID 21 (K): HA 3.921 3.921 3.959 -0.039 RESID 21 (K): CA 57.442 57.442 60.038 -2.596 RESID 21 (K): CB 33.512 33.512 32.128 1.384 RESID 22 (E): N 118.955 118.955 119.506 -0.551 RESID 22 (E): HA 4.069 4.069 4.146 -0.077 RESID 22 (E): CA 56.261 56.261 59.470 -3.209 RESID 22 (E): CB 26.096 26.096 29.641 -3.545 RESID 23 (A): N 122.253 122.253 120.248 2.005 RESID 23 (A): HA 4.101 4.101 4.202 -0.101 RESID 23 (A): CA 53.226 53.226 54.664 -1.438 RESID 23 (A): CB 15.509 15.509 18.676 -3.167 RESID 24 (K): N 116.889 116.889 116.314 0.575 RESID 24 (K): HA 4.019 4.019 4.233 -0.214 RESID 24 (K): CA 55.745 55.745 58.427 -2.682 RESID 24 (K): CB 29.185 29.185 32.936 -3.751 RESID 25 (K): N 117.772 117.772 120.539 -2.767 RESID 25 (K): HA 4.023 4.023 4.219 -0.196 RESID 25 (K): CA 56.340 56.340 58.811 -2.471 RESID 25 (K): CB 30.202 30.202 32.340 -2.138 RESID 26 (R): N 117.176 117.176 119.637 -2.461 RESID 26 (R): HA 4.057 4.057 4.149 -0.092 RESID 26 (R): CA 53.991 53.991 57.546 -3.555 RESID 26 (R): CB 28.034 28.034 30.646 -2.612 RESID 27 (Y): N 117.344 117.344 118.371 -1.027 RESID 27 (Y): HA 5.082 5.082 4.854 0.228 RESID 27 (Y): CA 52.558 52.558 55.521 -2.963 RESID 27 (Y): CB 35.987 35.987 39.364 -3.377 RESID 28 (P): HA 4.749 4.749 4.475 0.274 RESID 28 (P): CA 62.393 62.393 64.062 -1.669 RESID 28 (P): CB 29.855 29.855 32.219 -2.364 RESID 29 (L): N 117.758 117.758 117.707 0.051 RESID 29 (L): HA 4.589 4.589 4.539 0.050 RESID 29 (L): CA 51.574 51.574 54.408 -2.834 RESID 29 (L): CB 38.890 38.890 41.295 -2.405 RESID 30 (A): N 122.493 122.493 118.999 3.494 RESID 30 (A): HA 4.851 4.851 4.944 -0.093 RESID 30 (A): CA 48.855 48.855 51.026 -2.171 RESID 30 (A): CB 19.668 19.668 22.539 -2.871 RESID 31 (Q): N 118.936 118.936 118.498 0.438 RESID 31 (Q): HA 4.639 4.639 4.637 0.002 RESID 31 (Q): CA 51.271 51.271 54.747 -3.476 RESID 31 (Q): CB 28.843 28.843 32.241 -3.398 RESID 32 (V): N 123.815 123.815 122.550 1.265 RESID 32 (V): HA 4.665 4.665 3.837 0.828 RESID 32 (V): CA 60.265 60.265 63.346 -3.081 RESID 32 (V): CB 28.878 28.878 32.456 -3.578 RESID 33 (L): N 128.709 128.709 120.354 8.355 RESID 33 (L): HA 4.242 4.242 4.577 -0.335 RESID 33 (L): CA 53.383 53.383 54.875 -1.492 RESID 33 (L): CB 41.123 41.123 43.148 -2.025 RESID 34 (F): N 114.779 114.779 120.071 -5.292 RESID 34 (F): HA 3.906 3.906 4.665 -0.759 RESID 34 (F): CA 53.915 53.915 57.072 -3.157 RESID 34 (F): CB 40.653 40.653 43.050 -2.397 RESID 35 (K): N 120.077 120.077 122.366 -2.289 RESID 35 (K): HA 5.238 5.238 4.596 0.642 RESID 35 (K): CA 52.297 52.297 55.745 -3.448 RESID 35 (K): CB 32.998 32.998 33.593 -0.595 RESID 36 (Q): N 119.491 119.491 124.241 -4.750 RESID 36 (Q): HA 5.236 5.236 4.757 0.479 RESID 36 (Q): CA 52.197 52.197 54.302 -2.105 RESID 36 (Q): CB 30.609 30.609 33.166 -2.558 RESID 37 (K): N 128.471 128.471 124.025 4.446 RESID 37 (K): HA 4.795 4.795 4.371 0.424 RESID 37 (K): CA 54.661 54.661 55.975 -1.315 RESID 37 (K): CB 31.273 31.273 33.508 -2.235 RESID 38 (V): N 125.112 125.112 121.088 4.024 RESID 38 (V): HA 4.337 4.337 4.188 0.149 RESID 38 (V): CA 60.252 60.252 62.768 -2.516 RESID 38 (V): CB 30.720 30.720 33.173 -2.453 RESID 39 (W): N 123.085 123.085 127.797 -4.712 RESID 39 (W): HA 4.849 4.849 4.724 0.125 RESID 39 (W): CA 54.206 54.206 57.194 -2.988 RESID 39 (W): CB 30.461 30.461 30.823 -0.362 RESID 40 (D): N 123.000 123.000 123.282 -0.282 RESID 40 (D): HA 5.128 5.128 4.763 0.365 RESID 40 (D): CA 51.105 51.105 54.365 -3.260 RESID 40 (D): CB 41.077 41.077 41.612 -0.535 RESID 41 (R): N 123.259 123.259 120.161 3.098 RESID 41 (R): HA 4.548 4.548 4.436 0.112 RESID 41 (R): CA 52.623 52.623 54.450 -1.827 RESID 41 (R): CB 31.417 31.417 32.641 -1.224 RESID 42 (K): N 124.798 124.798 122.077 2.721 RESID 42 (K): HA 4.688 4.688 4.718 -0.030 RESID 42 (K): CA 53.773 53.773 55.196 -1.423 RESID 42 (K): CB 31.787 31.787 34.860 -3.073 RESID 43 (R): N 124.461 124.461 119.687 4.774 RESID 43 (R): HA 4.649 4.649 4.622 0.027 RESID 43 (R): CA 52.179 52.179 55.285 -3.106 RESID 43 (R): CB 30.149 30.149 31.200 -1.051 RESID 44 (K): N 121.297 121.297 120.087 1.210 RESID 44 (K): HA 4.023 4.023 4.218 -0.195 RESID 44 (K): CA 56.636 56.636 58.404 -1.768 RESID 44 (K): CB 30.112 30.112 32.486 -2.374 RESID 45 (D): N 115.145 115.145 111.823 3.322 RESID 45 (D): HA 4.750 4.750 4.813 -0.063 RESID 45 (D): CA 51.100 51.100 53.023 -1.923 RESID 45 (D): CB 38.693 38.693 40.164 -1.472 RESID 46 (E): N 118.274 118.274 117.565 0.709 RESID 46 (E): HA 4.467 4.467 4.398 0.069 RESID 46 (E): CA 53.722 53.722 56.330 -2.608 RESID 46 (E): CB 30.070 30.070 33.214 -3.144 RESID 47 (A): N 127.506 127.506 120.901 6.605 RESID 47 (A): HA 4.694 4.694 4.607 0.087 RESID 47 (A): CA 48.108 48.108 50.788 -2.680 RESID 47 (A): CB 18.842 18.842 21.636 -2.794 RESID 48 (V): N 118.088 118.088 116.770 1.318 RESID 48 (V): HA 5.345 5.345 5.110 0.235 RESID 48 (V): CA 57.625 57.625 59.345 -1.720 RESID 48 (V): CB 33.496 33.496 35.641 -2.145 RESID 49 (K): N 124.725 124.725 118.895 5.830 RESID 49 (K): HA 5.357 5.357 3.845 1.512 RESID 49 (K): CA 52.039 52.039 55.251 -3.212 RESID 50 (Q): N 121.028 121.028 115.576 5.452 RESID 50 (Q): HA 4.986 4.986 4.995 -0.009 RESID 50 (Q): CA 52.113 52.113 54.215 -2.102 RESID 50 (Q): CB 23.684 23.684 32.642 -8.957 RESID 51 (Y): N 124.549 124.549 116.749 7.800 RESID 51 (Y): HA 5.218 5.218 4.971 0.247 RESID 51 (Y): CA 54.550 54.550 57.577 -3.027 RESID 51 (Y): CB 40.280 40.280 42.956 -2.676 RESID 52 (H): N 121.301 121.301 121.931 -0.630 RESID 52 (H): HA 5.219 5.219 5.381 -0.162 RESID 52 (H): CA 51.708 51.708 53.714 -2.006 RESID 52 (H): CB 28.907 28.907 31.716 -2.809 RESID 53 (L): N 127.743 127.743 128.044 -0.301 RESID 53 (L): HA 5.208 5.208 4.653 0.555 RESID 53 (L): CA 50.887 50.887 52.735 -1.848 RESID 53 (L): CB 42.084 42.084 43.393 -1.309 RESID 54 (T): N 117.996 117.996 119.587 -1.591 RESID 54 (T): HA 4.600 4.600 4.361 0.239 RESID 54 (T): CA 59.774 59.774 62.012 -2.238 RESID 54 (T): CB 67.153 67.153 68.205 -1.052 RESID 55 (L): N 129.329 129.329 127.226 2.103 RESID 55 (L): HA 5.074 5.074 4.538 0.536 RESID 55 (L): CA 50.769 50.769 54.322 -3.554 RESID 55 (L): CB 42.090 42.090 42.070 0.020 RESID 56 (R): N 117.231 117.231 120.605 -3.374 RESID 56 (R): HA 5.357 5.357 4.675 0.682 RESID 56 (R): CA 51.875 51.875 55.022 -3.147 RESID 56 (R): CB 31.945 31.945 33.254 -1.309 RESID 57 (E): N 128.411 128.411 128.817 -0.406 RESID 57 (E): HA 4.691 4.691 4.938 -0.247 RESID 57 (E): CA 52.864 52.864 55.186 -2.322 RESID 57 (E): CB 29.942 29.942 31.893 -1.951 RESID 58 (G): N 118.265 118.265 117.462 0.803 RESID 58 (G): CA 44.943 44.943 47.112 -2.169 RESID 59 (S): N 122.061 122.061 119.088 2.973 RESID 59 (S): HA 4.567 4.567 4.675 -0.108 RESID 59 (S): CA 55.730 55.730 58.368 -2.638 RESID 59 (S): CB 61.262 61.262 65.209 -3.947 RESID 60 (K): N 124.154 124.154 123.268 0.886 RESID 60 (K): HA 4.620 4.620 4.563 0.057 RESID 60 (K): CA 53.444 53.444 55.232 -1.788 RESID 60 (K): CB 32.144 32.144 34.978 -2.834 RESID 61 (E): N 125.701 125.701 120.982 4.719 RESID 61 (E): HA 5.514 5.514 5.156 0.358 RESID 61 (E): CA 52.106 52.106 55.158 -3.052 RESID 61 (E): CB 29.540 29.540 32.750 -3.210 RESID 62 (F): N 121.360 121.360 118.121 3.239 RESID 62 (F): HA 5.046 5.046 4.956 0.090 RESID 62 (F): CA 53.363 53.363 55.910 -2.547 RESID 62 (F): CB 37.799 37.799 41.557 -3.758 RESID 63 (G): N 107.546 107.546 106.907 0.639 RESID 63 (G): CA 41.632 41.632 43.704 -2.072 RESID 64 (V): N 115.031 115.031 116.778 -1.747 RESID 64 (V): HA 5.020 5.020 5.216 -0.196 RESID 64 (V): CA 57.030 57.030 58.865 -1.835 RESID 64 (V): CB 34.152 34.152 35.391 -1.239 RESID 65 (F): N 122.208 122.208 118.092 4.116 RESID 65 (F): HA 5.632 5.632 5.758 -0.126 RESID 65 (F): CA 54.000 54.000 55.837 -1.837 RESID 65 (F): CB 39.295 39.295 43.388 -4.093 RESID 66 (V): N 123.832 123.832 119.868 3.964 RESID 66 (V): HA 5.157 5.157 4.551 0.606 RESID 66 (V): CA 58.634 58.634 61.591 -2.957 RESID 66 (V): CB 32.312 32.312 34.066 -1.754 RESID 67 (T): N 125.293 125.293 124.076 1.217 RESID 67 (T): CA 57.150 57.150 63.788 -6.638 RESID 67 (T): CB 67.050 67.050 69.257 -2.207 RESID 68 (I): N 128.624 128.624 129.487 -0.863 RESID 68 (I): HA 4.863 4.863 4.316 0.547 RESID 68 (I): CA 58.233 58.233 60.550 -2.317 RESID 68 (I): CB 39.314 39.314 39.259 0.055 RESID 69 (S): N 122.023 122.023 123.180 -1.157 RESID 69 (S): HA 5.804 5.804 5.172 0.632 RESID 69 (S): CA 53.530 53.530 57.193 -3.663 RESID 69 (S): CB 61.921 61.921 64.318 -2.397 RESID 70 (F): N 123.800 123.800 121.011 2.789 RESID 70 (F): HA 5.377 5.377 5.572 -0.195 RESID 70 (F): CA 53.143 53.143 55.675 -2.532 RESID 70 (F): CB 40.368 40.368 41.541 -1.173 RESID 71 (D): N 121.547 121.547 119.466 2.081 RESID 71 (D): HA 5.099 5.099 5.068 0.031 RESID 71 (D): CA 48.222 48.222 50.325 -2.103 RESID 71 (D): CB 40.845 40.845 44.472 -3.627 RESID 72 (P): HA 4.365 4.365 4.642 -0.277 RESID 72 (P): CA 61.599 61.599 64.133 -2.534 RESID 72 (P): CB 29.666 29.666 32.243 -2.577 RESID 73 (Y): N 118.085 118.085 120.500 -2.415 RESID 73 (Y): HA 4.626 4.626 4.378 0.248 RESID 73 (Y): CA 57.330 57.330 59.878 -2.548 RESID 73 (Y): CB 35.580 35.580 38.565 -2.985 RESID 74 (S): N 113.942 113.942 110.963 2.979 RESID 74 (S): HA 4.506 4.506 4.641 -0.135 RESID 74 (S): CA 56.253 56.253 58.230 -1.977 RESID 74 (S): CB 62.670 62.670 63.555 -0.885 RESID 75 (Q): N 115.717 115.717 118.361 -2.644 RESID 75 (Q): HA 4.244 4.244 4.574 -0.330 RESID 75 (Q): CA 55.572 55.572 57.144 -1.572 RESID 75 (Q): CB 23.623 23.623 26.662 -3.039 RESID 76 (K): N 119.205 119.205 120.605 -1.400 RESID 76 (K): HA 4.444 4.444 4.283 0.161 RESID 76 (K): CA 54.013 54.013 56.430 -2.417 RESID 76 (K): CB 31.375 31.375 32.766 -1.391 RESID 77 (V): N 125.587 125.587 127.367 -1.780 RESID 77 (V): HA 4.004 4.004 3.970 0.034 RESID 77 (V): CA 61.558 61.558 63.132 -1.574 RESID 77 (V): CB 30.401 30.401 30.328 0.073 RESID 78 (N): N 126.604 126.604 129.219 -2.615 RESID 78 (N): HA 4.950 4.950 4.656 0.294 RESID 78 (N): CA 51.577 51.577 55.209 -3.632 RESID 78 (N): CB 37.361 37.361 39.026 -1.665 RESID 79 (K): N 118.463 118.463 117.930 0.533 RESID 79 (K): HA 4.618 4.618 4.639 -0.021 RESID 79 (K): CA 53.572 53.572 55.874 -2.302 RESID 79 (K): CB 33.529 33.529 35.568 -2.039 RESID 80 (I): N 123.294 123.294 124.305 -1.011 RESID 80 (I): HA 5.071 5.071 5.129 -0.058 RESID 80 (I): CA 57.696 57.696 60.009 -2.313 RESID 80 (I): CB 38.260 38.260 41.354 -3.094 RESID 81 (A): N 130.466 130.466 129.362 1.104 RESID 81 (A): HA 5.036 5.036 4.795 0.241 RESID 81 (A): CA 48.222 48.222 51.193 -2.971 RESID 81 (A): CB 20.074 20.074 22.568 -2.494 RESID 82 (I): N 122.249 122.249 119.631 2.618 RESID 82 (I): HA 5.242 5.242 4.739 0.503 RESID 82 (I): CA 57.675 57.675 59.936 -2.261 RESID 82 (I): CB 37.792 37.792 41.928 -4.136 RESID 83 (L): N 129.605 129.605 124.948 4.657 RESID 83 (L): HA 4.954 4.954 4.969 -0.015 RESID 83 (L): CA 51.332 51.332 54.060 -2.728 RESID 83 (L): CB 43.475 43.475 46.505 -3.030 RESID 84 (E): N 125.594 125.594 124.232 1.362 RESID 84 (E): HA 4.712 4.712 4.796 -0.084 RESID 84 (E): CA 54.390 54.390 54.873 -0.483 RESID 84 (E): CB 28.122 28.122 33.427 -5.305 RESID 85 (E): N 123.904 123.904 127.949 -4.045 RESID 85 (E): HA 4.429 4.429 4.175 0.254 RESID 85 (E): CA 53.896 53.896 56.197 -2.301 RESID 85 (E): CB 28.642 28.642 30.592 -1.950 RESID 86 (Y): N 123.323 123.323 122.489 0.834 RESID 86 (Y): HA 4.721 4.721 4.724 -0.003 RESID 86 (Y): CA 53.909 53.909 56.252 -2.343 RESID 86 (Y): CB 36.596 36.596 39.374 -2.778 N HA C CA CB H RESID 3 (E): -0.291 0.131 ----- 2.498 0.170 ----- RESID 4 (T): 9.515 0.335 ----- -2.024 -2.960 ----- RESID 5 (P): ----- ----- ----- -2.660 -0.402 ----- RESID 6 (L): 0.561 -0.458 ----- -1.303 -1.597 ----- RESID 8 (T): -0.052 -0.216 ----- -2.470 -1.608 ----- RESID 9 (A): 0.724 -0.146 ----- -2.273 -3.516 ----- RESID 10 (R): -0.963 -0.190 ----- -2.882 -2.271 ----- RESID 11 (H): 0.423 -0.017 ----- -2.685 -3.396 ----- RESID 12 (M): -5.577 -0.145 ----- -1.693 -3.949 ----- RESID 13 (S): -2.242 0.042 ----- -3.288 -2.488 ----- RESID 14 (K): -0.991 0.063 ----- -2.918 -2.395 ----- RESID 15 (W): 2.009 -0.388 ----- -1.101 -1.758 ----- RESID 16 (E): -1.290 0.209 ----- -3.218 -1.437 ----- RESID 17 (E): -0.619 -0.115 ----- -2.303 -2.359 ----- RESID 18 (I): -0.916 -0.114 ----- -1.764 -1.972 ----- RESID 19 (A): -1.232 -0.012 ----- -1.940 -2.814 ----- RESID 20 (V): -2.368 0.008 ----- -2.221 -1.942 ----- RESID 21 (K): 0.558 -0.039 ----- -2.596 1.384 ----- RESID 22 (E): -0.551 -0.077 ----- -3.209 -3.545 ----- RESID 23 (A): 2.005 -0.101 ----- -1.438 -3.167 ----- RESID 24 (K): 0.575 -0.214 ----- -2.682 -3.751 ----- RESID 25 (K): -2.767 -0.196 ----- -2.471 -2.138 ----- RESID 26 (R): -2.461 -0.092 ----- -3.555 -2.612 ----- RESID 27 (Y): -1.027 0.228 ----- -2.963 -3.377 ----- RESID 28 (P): ----- 0.274 ----- -1.669 -2.364 ----- RESID 29 (L): 0.051 0.050 ----- -2.834 -2.405 ----- RESID 30 (A): 3.494 -0.093 ----- -2.171 -2.871 ----- RESID 31 (Q): 0.438 0.002 ----- -3.476 -3.398 ----- RESID 32 (V): 1.265 0.828 ----- -3.081 -3.578 ----- RESID 33 (L): 8.355 -0.335 ----- -1.492 -2.025 ----- RESID 34 (F): -5.292 -0.759 ----- -3.157 -2.397 ----- RESID 35 (K): -2.289 0.642 ----- -3.448 -0.595 ----- RESID 36 (Q): -4.750 0.479 ----- -2.105 -2.558 ----- RESID 37 (K): 4.446 0.424 ----- -1.315 -2.235 ----- RESID 38 (V): 4.024 0.149 ----- -2.516 -2.453 ----- RESID 39 (W): -4.712 0.125 ----- -2.988 -0.362 ----- RESID 40 (D): -0.282 0.365 ----- -3.260 -0.535 ----- RESID 41 (R): 3.098 0.112 ----- -1.827 -1.224 ----- RESID 42 (K): 2.721 -0.030 ----- -1.423 -3.073 ----- RESID 43 (R): 4.774 0.027 ----- -3.106 -1.051 ----- RESID 44 (K): 1.210 -0.195 ----- -1.768 -2.374 ----- RESID 45 (D): 3.322 -0.063 ----- -1.923 -1.472 ----- RESID 46 (E): 0.709 0.069 ----- -2.608 -3.144 ----- RESID 47 (A): 6.605 0.087 ----- -2.680 -2.794 ----- RESID 48 (V): 1.318 0.235 ----- -1.720 -2.145 ----- RESID 49 (K): 5.830 1.512 ----- -3.212 ----- ----- RESID 50 (Q): 5.452 -0.009 ----- -2.102 -8.957 ----- RESID 51 (Y): 7.800 0.247 ----- -3.027 -2.676 ----- RESID 52 (H): -0.630 -0.162 ----- -2.006 -2.809 ----- RESID 53 (L): -0.301 0.555 ----- -1.848 -1.309 ----- RESID 54 (T): -1.591 0.239 ----- -2.238 -1.052 ----- RESID 55 (L): 2.103 0.536 ----- -3.554 0.020 ----- RESID 56 (R): -3.374 0.682 ----- -3.147 -1.309 ----- RESID 57 (E): -0.406 -0.247 ----- -2.322 -1.951 ----- RESID 58 (G): 0.803 ----- ----- -2.169 ----- ----- RESID 59 (S): 2.973 -0.108 ----- -2.638 -3.947 ----- RESID 60 (K): 0.886 0.057 ----- -1.788 -2.834 ----- RESID 61 (E): 4.719 0.358 ----- -3.052 -3.210 ----- RESID 62 (F): 3.239 0.090 ----- -2.547 -3.758 ----- RESID 63 (G): 0.639 ----- ----- -2.072 ----- ----- RESID 64 (V): -1.747 -0.196 ----- -1.835 -1.239 ----- RESID 65 (F): 4.116 -0.126 ----- -1.837 -4.093 ----- RESID 66 (V): 3.964 0.606 ----- -2.957 -1.754 ----- RESID 67 (T): 1.217 ----- ----- -6.638 -2.207 ----- RESID 68 (I): -0.863 0.547 ----- -2.317 0.055 ----- RESID 69 (S): -1.157 0.632 ----- -3.663 -2.397 ----- RESID 70 (F): 2.789 -0.195 ----- -2.532 -1.173 ----- RESID 71 (D): 2.081 0.031 ----- -2.103 -3.627 ----- RESID 72 (P): ----- -0.277 ----- -2.534 -2.577 ----- RESID 73 (Y): -2.415 0.248 ----- -2.548 -2.985 ----- RESID 74 (S): 2.979 -0.135 ----- -1.977 -0.885 ----- RESID 75 (Q): -2.644 -0.330 ----- -1.572 -3.039 ----- RESID 76 (K): -1.400 0.161 ----- -2.417 -1.391 ----- RESID 77 (V): -1.780 0.034 ----- -1.574 0.073 ----- RESID 78 (N): -2.615 0.294 ----- -3.632 -1.665 ----- RESID 79 (K): 0.533 -0.021 ----- -2.302 -2.039 ----- RESID 80 (I): -1.011 -0.058 ----- -2.313 -3.094 ----- RESID 81 (A): 1.104 0.241 ----- -2.971 -2.494 ----- RESID 82 (I): 2.618 0.503 ----- -2.261 -4.136 ----- RESID 83 (L): 4.657 -0.015 ----- -2.728 -3.030 ----- RESID 84 (E): 1.362 -0.084 ----- -0.483 -5.305 ----- RESID 85 (E): -4.045 0.254 ----- -2.301 -1.950 ----- RESID 86 (Y): 0.834 -0.003 ----- -2.343 -2.778 ----- DATA CS_STAT_INFO N RMS: 3.106 ppm Count: 81 Average Difference: -0.717 +/- 3.041 ppm DATA CS_STAT_INFO HA RMS: 0.339 ppm Count: 79 Average Difference: -0.085 +/- 0.330 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.579 ppm Count: 84 Average Difference: 2.396 +/- 0.960 ppm DATA CS_STAT_INFO CB RMS: 2.719 ppm Count: 81 Average Difference: 2.344 +/- 1.385 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 22: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.598 120.598 122.234 -1.636 RESID 2 (E): CA 53.965 53.965 55.723 -1.758 RESID 2 (E): CB 27.978 27.978 31.515 -3.537 RESID 3 (E): N 120.984 120.984 120.533 0.451 RESID 3 (E): HA 4.198 4.198 4.290 -0.092 RESID 3 (E): CA 60.035 60.035 57.789 2.246 RESID 3 (E): CB 30.268 30.268 30.346 -0.078 RESID 4 (T): N 117.936 117.936 108.802 9.134 RESID 4 (T): HA 4.665 4.665 4.518 0.147 RESID 4 (T): CA 57.307 57.307 59.250 -1.943 RESID 4 (T): CB 67.215 67.215 70.282 -3.067 RESID 5 (P): CA 60.740 60.740 62.879 -2.139 RESID 5 (P): CB 29.700 29.700 30.288 -0.588 RESID 6 (L): N 122.097 122.097 120.257 1.840 RESID 6 (L): HA 4.381 4.381 4.775 -0.394 RESID 6 (L): CA 53.015 53.015 54.556 -1.541 RESID 6 (L): CB 40.054 40.054 42.143 -2.089 RESID 8 (T): N 116.987 116.987 116.544 0.443 RESID 8 (T): HA 4.348 4.348 4.394 -0.046 RESID 8 (T): CA 59.340 59.340 61.073 -1.733 RESID 8 (T): CB 67.234 67.234 72.198 -4.964 RESID 9 (A): N 125.944 125.944 125.813 0.131 RESID 9 (A): HA 4.374 4.374 4.178 0.196 RESID 9 (A): CA 50.009 50.009 53.407 -3.398 RESID 9 (A): CB 16.807 16.807 19.053 -2.246 RESID 10 (R): N 119.637 119.637 122.424 -2.787 RESID 10 (R): HA 4.323 4.323 4.699 -0.376 RESID 10 (R): CA 53.532 53.532 55.389 -1.857 RESID 10 (R): CB 28.492 28.492 32.517 -4.025 RESID 11 (H): N 119.667 119.667 119.436 0.231 RESID 11 (H): HA 4.717 4.717 4.788 -0.071 RESID 11 (H): CA 52.790 52.790 56.111 -3.321 RESID 11 (H): CB 27.033 27.033 31.102 -4.069 RESID 12 (M): N 122.280 122.280 122.470 -0.190 RESID 12 (M): HA 4.543 4.543 4.725 -0.182 RESID 12 (M): CA 53.058 53.058 56.081 -3.023 RESID 12 (M): CB 29.647 29.647 33.792 -4.145 RESID 13 (S): N 118.363 118.363 113.520 4.843 RESID 13 (S): HA 4.515 4.515 4.798 -0.283 RESID 13 (S): CA 55.083 55.083 57.659 -2.576 RESID 13 (S): CB 62.243 62.243 65.688 -3.445 RESID 14 (K): N 123.039 123.039 124.008 -0.969 RESID 14 (K): HA 3.926 3.926 3.845 0.081 RESID 14 (K): CA 55.880 55.880 58.538 -2.658 RESID 14 (K): CB 29.495 29.495 31.745 -2.250 RESID 15 (W): N 118.585 118.585 117.933 0.652 RESID 15 (W): HA 4.379 4.379 4.604 -0.225 RESID 15 (W): CA 55.569 55.569 57.263 -1.694 RESID 15 (W): CB 27.426 27.426 29.217 -1.791 RESID 16 (E): N 119.418 119.418 120.353 -0.935 RESID 16 (E): HA 2.976 2.976 2.751 0.225 RESID 16 (E): CA 56.540 56.540 59.633 -3.093 RESID 16 (E): CB 27.787 27.787 28.432 -0.645 RESID 17 (E): N 117.377 117.377 119.290 -1.913 RESID 17 (E): HA 3.910 3.910 3.998 -0.088 RESID 17 (E): CA 56.898 56.898 58.901 -2.003 RESID 17 (E): CB 26.853 26.853 29.419 -2.566 RESID 18 (I): N 119.807 119.807 120.188 -0.381 RESID 18 (I): HA 3.668 3.668 3.704 -0.036 RESID 18 (I): CA 62.745 62.745 65.054 -2.309 RESID 18 (I): CB 35.663 35.663 37.677 -2.014 RESID 19 (A): N 121.744 121.744 123.199 -1.455 RESID 19 (A): HA 3.955 3.955 3.984 -0.029 RESID 19 (A): CA 53.443 53.443 55.265 -1.822 RESID 19 (A): CB 15.274 15.274 18.126 -2.852 RESID 20 (V): N 115.918 115.918 118.479 -2.561 RESID 20 (V): HA 3.399 3.399 3.400 -0.001 RESID 20 (V): CA 64.329 64.329 66.731 -2.401 RESID 20 (V): CB 29.404 29.404 31.530 -2.127 RESID 21 (K): N 119.785 119.785 119.365 0.420 RESID 21 (K): HA 3.921 3.921 3.911 0.010 RESID 21 (K): CA 57.442 57.442 60.210 -2.768 RESID 21 (K): CB 33.512 33.512 32.122 1.390 RESID 22 (E): N 118.955 118.955 119.142 -0.187 RESID 22 (E): HA 4.069 4.069 4.100 -0.031 RESID 22 (E): CA 56.261 56.261 59.524 -3.263 RESID 22 (E): CB 26.096 26.096 29.707 -3.611 RESID 23 (A): N 122.253 122.253 119.529 2.724 RESID 23 (A): HA 4.101 4.101 4.385 -0.284 RESID 23 (A): CA 53.226 53.226 53.973 -0.747 RESID 23 (A): CB 15.509 15.509 18.813 -3.304 RESID 24 (K): N 116.889 116.889 116.738 0.151 RESID 24 (K): HA 4.019 4.019 4.332 -0.313 RESID 24 (K): CA 55.745 55.745 58.387 -2.642 RESID 24 (K): CB 29.185 29.185 33.256 -4.071 RESID 25 (K): N 117.772 117.772 120.639 -2.867 RESID 25 (K): HA 4.023 4.023 4.209 -0.186 RESID 25 (K): CA 56.340 56.340 58.642 -2.303 RESID 25 (K): CB 30.202 30.202 32.128 -1.926 RESID 26 (R): N 117.176 117.176 119.262 -2.086 RESID 26 (R): HA 4.057 4.057 4.040 0.017 RESID 26 (R): CA 53.991 53.991 57.278 -3.287 RESID 26 (R): CB 28.034 28.034 30.595 -2.561 RESID 27 (Y): N 117.344 117.344 118.290 -0.946 RESID 27 (Y): HA 5.082 5.082 4.872 0.210 RESID 27 (Y): CA 52.558 52.558 55.330 -2.772 RESID 27 (Y): CB 35.987 35.987 39.225 -3.238 RESID 28 (P): HA 4.749 4.749 4.436 0.313 RESID 28 (P): CA 62.393 62.393 64.510 -2.117 RESID 28 (P): CB 29.855 29.855 32.201 -2.346 RESID 29 (L): N 117.758 117.758 120.069 -2.311 RESID 29 (L): HA 4.589 4.589 4.141 0.448 RESID 29 (L): CA 51.574 51.574 56.501 -4.927 RESID 29 (L): CB 38.890 38.890 41.754 -2.864 RESID 30 (A): N 122.493 122.493 116.946 5.547 RESID 30 (A): HA 4.851 4.851 4.674 0.177 RESID 30 (A): CA 48.855 48.855 50.721 -1.865 RESID 30 (A): CB 19.668 19.668 21.751 -2.083 RESID 31 (Q): N 118.936 118.936 115.943 2.993 RESID 31 (Q): HA 4.639 4.639 4.723 -0.084 RESID 31 (Q): CA 51.271 51.271 54.282 -3.011 RESID 31 (Q): CB 28.843 28.843 33.312 -4.469 RESID 32 (V): N 123.815 123.815 120.148 3.667 RESID 32 (V): HA 4.665 4.665 4.461 0.204 RESID 32 (V): CA 60.265 60.265 61.922 -1.657 RESID 32 (V): CB 28.878 28.878 32.577 -3.699 RESID 33 (L): N 128.709 128.709 122.065 6.644 RESID 33 (L): HA 4.242 4.242 4.761 -0.519 RESID 33 (L): CA 53.383 53.383 54.572 -1.189 RESID 33 (L): CB 41.123 41.123 43.395 -2.272 RESID 34 (F): N 114.779 114.779 120.516 -5.737 RESID 34 (F): HA 3.906 3.906 4.654 -0.748 RESID 34 (F): CA 53.915 53.915 57.846 -3.930 RESID 34 (F): CB 40.653 40.653 43.238 -2.585 RESID 35 (K): N 120.077 120.077 123.449 -3.372 RESID 35 (K): HA 5.238 5.238 4.616 0.622 RESID 35 (K): CA 52.297 52.297 55.954 -3.657 RESID 35 (K): CB 32.998 32.998 33.163 -0.165 RESID 36 (Q): N 119.491 119.491 123.593 -4.102 RESID 36 (Q): HA 5.236 5.236 4.680 0.556 RESID 36 (Q): CA 52.197 52.197 55.005 -2.808 RESID 36 (Q): CB 30.609 30.609 32.740 -2.131 RESID 37 (K): N 128.471 128.471 123.883 4.588 RESID 37 (K): HA 4.795 4.795 4.161 0.634 RESID 37 (K): CA 54.661 54.661 57.006 -2.345 RESID 37 (K): CB 31.273 31.273 32.998 -1.725 RESID 38 (V): N 125.112 125.112 118.213 6.899 RESID 38 (V): HA 4.337 4.337 4.340 -0.003 RESID 38 (V): CA 60.252 60.252 62.738 -2.486 RESID 38 (V): CB 30.720 30.720 34.437 -3.717 RESID 39 (W): N 123.085 123.085 120.848 2.237 RESID 39 (W): HA 4.849 4.849 4.874 -0.025 RESID 39 (W): CA 54.206 54.206 57.471 -3.265 RESID 39 (W): CB 30.461 30.461 32.410 -1.949 RESID 40 (D): N 123.000 123.000 123.715 -0.715 RESID 40 (D): HA 5.128 5.128 4.785 0.343 RESID 40 (D): CA 51.105 51.105 53.581 -2.476 RESID 40 (D): CB 41.077 41.077 42.167 -1.090 RESID 41 (R): N 123.259 123.259 119.575 3.684 RESID 41 (R): HA 4.548 4.548 4.039 0.509 RESID 41 (R): CA 52.623 52.623 56.133 -3.510 RESID 41 (R): CB 31.417 31.417 31.018 0.399 RESID 42 (K): N 124.798 124.798 117.059 7.739 RESID 42 (K): HA 4.688 4.688 4.382 0.306 RESID 42 (K): CA 53.773 53.773 55.194 -1.421 RESID 42 (K): CB 31.787 31.787 34.238 -2.451 RESID 43 (R): N 124.461 124.461 120.507 3.954 RESID 43 (R): HA 4.649 4.649 4.407 0.242 RESID 43 (R): CA 52.179 52.179 56.566 -4.387 RESID 43 (R): CB 30.149 30.149 30.629 -0.480 RESID 44 (K): N 121.297 121.297 119.732 1.565 RESID 44 (K): HA 4.023 4.023 4.152 -0.129 RESID 44 (K): CA 56.636 56.636 58.789 -2.153 RESID 44 (K): CB 30.112 30.112 32.190 -2.078 RESID 45 (D): N 115.145 115.145 117.921 -2.776 RESID 45 (D): HA 4.750 4.750 4.752 -0.002 RESID 45 (D): CA 51.100 51.100 54.566 -3.466 RESID 45 (D): CB 38.693 38.693 40.345 -1.652 RESID 46 (E): N 118.274 118.274 116.918 1.356 RESID 46 (E): HA 4.467 4.467 4.604 -0.137 RESID 46 (E): CA 53.722 53.722 55.389 -1.667 RESID 46 (E): CB 30.070 30.070 33.617 -3.547 RESID 47 (A): N 127.506 127.506 122.846 4.660 RESID 47 (A): HA 4.694 4.694 4.486 0.208 RESID 47 (A): CA 48.108 48.108 50.683 -2.575 RESID 47 (A): CB 18.842 18.842 22.282 -3.440 RESID 48 (V): N 118.088 118.088 115.310 2.778 RESID 48 (V): HA 5.345 5.345 5.060 0.285 RESID 48 (V): CA 57.625 57.625 61.719 -4.094 RESID 48 (V): CB 33.496 33.496 34.276 -0.780 RESID 49 (K): N 124.725 124.725 126.190 -1.465 RESID 49 (K): HA 5.357 5.357 4.934 0.423 RESID 49 (K): CA 52.039 52.039 55.044 -3.005 RESID 50 (Q): N 121.028 121.028 122.014 -0.986 RESID 50 (Q): HA 4.986 4.986 4.720 0.266 RESID 50 (Q): CA 52.113 52.113 54.788 -2.675 RESID 50 (Q): CB 23.684 23.684 31.359 -7.675 RESID 51 (Y): N 124.549 124.549 116.980 7.569 RESID 51 (Y): HA 5.218 5.218 4.832 0.386 RESID 51 (Y): CA 54.550 54.550 57.536 -2.986 RESID 51 (Y): CB 40.280 40.280 42.867 -2.587 RESID 52 (H): N 121.301 121.301 122.207 -0.906 RESID 52 (H): HA 5.219 5.219 5.121 0.098 RESID 52 (H): CA 51.708 51.708 54.498 -2.790 RESID 52 (H): CB 28.907 28.907 30.946 -2.039 RESID 53 (L): N 127.743 127.743 128.522 -0.779 RESID 53 (L): HA 5.208 5.208 4.547 0.661 RESID 53 (L): CA 50.887 50.887 52.675 -1.788 RESID 53 (L): CB 42.084 42.084 44.096 -2.012 RESID 54 (T): N 117.996 117.996 119.609 -1.613 RESID 54 (T): HA 4.600 4.600 4.126 0.474 RESID 54 (T): CA 59.774 59.774 61.989 -2.215 RESID 54 (T): CB 67.153 67.153 68.504 -1.351 RESID 55 (L): N 129.329 129.329 126.838 2.491 RESID 55 (L): HA 5.074 5.074 4.951 0.123 RESID 55 (L): CA 50.769 50.769 54.036 -3.268 RESID 55 (L): CB 42.090 42.090 43.608 -1.518 RESID 56 (R): N 117.231 117.231 119.961 -2.730 RESID 56 (R): HA 5.357 5.357 4.672 0.685 RESID 56 (R): CA 51.875 51.875 54.874 -2.999 RESID 56 (R): CB 31.945 31.945 34.180 -2.235 RESID 57 (E): N 128.411 128.411 127.144 1.267 RESID 57 (E): HA 4.691 4.691 4.754 -0.063 RESID 57 (E): CA 52.864 52.864 54.879 -2.015 RESID 57 (E): CB 29.942 29.942 32.529 -2.587 RESID 58 (G): N 118.265 118.265 117.406 0.859 RESID 58 (G): CA 44.943 44.943 47.301 -2.358 RESID 59 (S): N 122.061 122.061 119.625 2.436 RESID 59 (S): HA 4.567 4.567 4.687 -0.120 RESID 59 (S): CA 55.730 55.730 57.733 -2.003 RESID 59 (S): CB 61.262 61.262 63.627 -2.365 RESID 60 (K): N 124.154 124.154 122.054 2.100 RESID 60 (K): HA 4.620 4.620 4.654 -0.034 RESID 60 (K): CA 53.444 53.444 55.300 -1.856 RESID 60 (K): CB 32.144 32.144 35.356 -3.212 RESID 61 (E): N 125.701 125.701 122.023 3.678 RESID 61 (E): HA 5.514 5.514 4.780 0.734 RESID 61 (E): CA 52.106 52.106 55.287 -3.181 RESID 61 (E): CB 29.540 29.540 32.159 -2.619 RESID 62 (F): N 121.360 121.360 120.448 0.912 RESID 62 (F): HA 5.046 5.046 4.824 0.222 RESID 62 (F): CA 53.363 53.363 56.217 -2.854 RESID 62 (F): CB 37.799 37.799 40.450 -2.651 RESID 63 (G): N 107.546 107.546 111.122 -3.576 RESID 63 (G): CA 41.632 41.632 44.095 -2.463 RESID 64 (V): N 115.031 115.031 113.966 1.065 RESID 64 (V): HA 5.020 5.020 5.017 0.003 RESID 64 (V): CA 57.030 57.030 58.898 -1.868 RESID 64 (V): CB 34.152 34.152 35.250 -1.098 RESID 65 (F): N 122.208 122.208 117.435 4.773 RESID 65 (F): HA 5.632 5.632 5.447 0.185 RESID 65 (F): CA 54.000 54.000 56.454 -2.454 RESID 65 (F): CB 39.295 39.295 42.876 -3.581 RESID 66 (V): N 123.832 123.832 119.077 4.755 RESID 66 (V): HA 5.157 5.157 4.642 0.515 RESID 66 (V): CA 58.634 58.634 60.605 -1.971 RESID 66 (V): CB 32.312 32.312 34.147 -1.835 RESID 67 (T): N 125.293 125.293 119.317 5.976 RESID 67 (T): CA 57.150 57.150 60.669 -3.519 RESID 67 (T): CB 67.050 67.050 70.774 -3.724 RESID 68 (I): N 128.624 128.624 129.064 -0.440 RESID 68 (I): HA 4.863 4.863 4.590 0.273 RESID 68 (I): CA 58.233 58.233 60.415 -2.182 RESID 68 (I): CB 39.314 39.314 41.080 -1.766 RESID 69 (S): N 122.023 122.023 122.027 -0.004 RESID 69 (S): HA 5.804 5.804 5.317 0.487 RESID 69 (S): CA 53.530 53.530 56.617 -3.087 RESID 69 (S): CB 61.921 61.921 64.621 -2.700 RESID 70 (F): N 123.800 123.800 122.239 1.561 RESID 70 (F): HA 5.377 5.377 5.621 -0.244 RESID 70 (F): CA 53.143 53.143 55.215 -2.072 RESID 70 (F): CB 40.368 40.368 41.674 -1.306 RESID 71 (D): N 121.547 121.547 119.271 2.276 RESID 71 (D): HA 5.099 5.099 5.131 -0.032 RESID 71 (D): CA 48.222 48.222 50.127 -1.905 RESID 71 (D): CB 40.845 40.845 44.441 -3.596 RESID 72 (P): HA 4.365 4.365 4.581 -0.216 RESID 72 (P): CA 61.599 61.599 64.313 -2.714 RESID 72 (P): CB 29.666 29.666 32.191 -2.525 RESID 73 (Y): N 118.085 118.085 120.068 -1.983 RESID 73 (Y): HA 4.626 4.626 4.402 0.224 RESID 73 (Y): CA 57.330 57.330 60.207 -2.877 RESID 73 (Y): CB 35.580 35.580 38.696 -3.116 RESID 74 (S): N 113.942 113.942 111.233 2.709 RESID 74 (S): HA 4.506 4.506 4.689 -0.183 RESID 74 (S): CA 56.253 56.253 58.257 -2.004 RESID 74 (S): CB 62.670 62.670 63.637 -0.967 RESID 75 (Q): N 115.717 115.717 117.748 -2.031 RESID 75 (Q): HA 4.244 4.244 4.539 -0.295 RESID 75 (Q): CA 55.572 55.572 57.377 -1.805 RESID 75 (Q): CB 23.623 23.623 26.362 -2.739 RESID 76 (K): N 119.205 119.205 120.054 -0.849 RESID 76 (K): HA 4.444 4.444 4.212 0.232 RESID 76 (K): CA 54.013 54.013 56.605 -2.592 RESID 76 (K): CB 31.375 31.375 32.162 -0.787 RESID 77 (V): N 125.587 125.587 126.636 -1.049 RESID 77 (V): HA 4.004 4.004 4.009 -0.005 RESID 77 (V): CA 61.558 61.558 62.843 -1.285 RESID 77 (V): CB 30.401 30.401 30.037 0.364 RESID 78 (N): N 126.604 126.604 126.991 -0.387 RESID 78 (N): HA 4.950 4.950 4.603 0.347 RESID 78 (N): CA 51.577 51.577 55.234 -3.657 RESID 78 (N): CB 37.361 37.361 39.217 -1.856 RESID 79 (K): N 118.463 118.463 116.789 1.674 RESID 79 (K): HA 4.618 4.618 4.648 -0.030 RESID 79 (K): CA 53.572 53.572 55.494 -1.922 RESID 79 (K): CB 33.529 33.529 36.154 -2.625 RESID 80 (I): N 123.294 123.294 120.563 2.731 RESID 80 (I): HA 5.071 5.071 5.150 -0.079 RESID 80 (I): CA 57.696 57.696 60.017 -2.321 RESID 80 (I): CB 38.260 38.260 41.879 -3.619 RESID 81 (A): N 130.466 130.466 127.711 2.755 RESID 81 (A): HA 5.036 5.036 4.718 0.318 RESID 81 (A): CA 48.222 48.222 51.133 -2.910 RESID 81 (A): CB 20.074 20.074 22.568 -2.494 RESID 82 (I): N 122.249 122.249 119.869 2.380 RESID 82 (I): HA 5.242 5.242 4.636 0.606 RESID 82 (I): CA 57.675 57.675 60.134 -2.459 RESID 82 (I): CB 37.792 37.792 40.696 -2.904 RESID 83 (L): N 129.605 129.605 127.502 2.103 RESID 83 (L): HA 4.954 4.954 4.992 -0.038 RESID 83 (L): CA 51.332 51.332 53.132 -1.800 RESID 83 (L): CB 43.475 43.475 46.071 -2.596 RESID 84 (E): N 125.594 125.594 120.576 5.018 RESID 84 (E): HA 4.712 4.712 4.594 0.118 RESID 84 (E): CA 54.390 54.390 55.424 -1.034 RESID 84 (E): CB 28.122 28.122 33.243 -5.121 RESID 85 (E): N 123.904 123.904 124.625 -0.721 RESID 85 (E): HA 4.429 4.429 4.403 0.026 RESID 85 (E): CA 53.896 53.896 56.278 -2.382 RESID 85 (E): CB 28.642 28.642 30.975 -2.333 RESID 86 (Y): N 123.323 123.323 118.875 4.448 RESID 86 (Y): HA 4.721 4.721 4.691 0.030 RESID 86 (Y): CA 53.909 53.909 57.280 -3.371 RESID 86 (Y): CB 36.596 36.596 39.938 -3.342 N HA C CA CB H RESID 3 (E): 0.451 -0.092 ----- 2.246 -0.078 ----- RESID 4 (T): 9.134 0.147 ----- -1.943 -3.067 ----- RESID 5 (P): ----- ----- ----- -2.139 -0.588 ----- RESID 6 (L): 1.840 -0.394 ----- -1.541 -2.089 ----- RESID 8 (T): 0.443 -0.046 ----- -1.733 -4.964 ----- RESID 9 (A): 0.131 0.196 ----- -3.398 -2.246 ----- RESID 10 (R): -2.787 -0.376 ----- -1.857 -4.025 ----- RESID 11 (H): 0.231 -0.071 ----- -3.321 -4.069 ----- RESID 12 (M): -0.190 -0.182 ----- -3.023 -4.145 ----- RESID 13 (S): 4.843 -0.283 ----- -2.576 -3.445 ----- RESID 14 (K): -0.969 0.081 ----- -2.658 -2.250 ----- RESID 15 (W): 0.652 -0.225 ----- -1.694 -1.791 ----- RESID 16 (E): -0.935 0.225 ----- -3.093 -0.645 ----- RESID 17 (E): -1.913 -0.088 ----- -2.003 -2.566 ----- RESID 18 (I): -0.381 -0.036 ----- -2.309 -2.014 ----- RESID 19 (A): -1.455 -0.029 ----- -1.822 -2.852 ----- RESID 20 (V): -2.561 -0.001 ----- -2.401 -2.127 ----- RESID 21 (K): 0.420 0.010 ----- -2.768 1.390 ----- RESID 22 (E): -0.187 -0.031 ----- -3.263 -3.611 ----- RESID 23 (A): 2.724 -0.284 ----- -0.747 -3.304 ----- RESID 24 (K): 0.151 -0.313 ----- -2.642 -4.071 ----- RESID 25 (K): -2.867 -0.186 ----- -2.303 -1.926 ----- RESID 26 (R): -2.086 0.017 ----- -3.287 -2.561 ----- RESID 27 (Y): -0.946 0.210 ----- -2.772 -3.238 ----- RESID 28 (P): ----- 0.313 ----- -2.117 -2.346 ----- RESID 29 (L): -2.311 0.448 ----- -4.927 -2.864 ----- RESID 30 (A): 5.547 0.177 ----- -1.865 -2.083 ----- RESID 31 (Q): 2.993 -0.084 ----- -3.011 -4.469 ----- RESID 32 (V): 3.667 0.204 ----- -1.657 -3.699 ----- RESID 33 (L): 6.644 -0.519 ----- -1.189 -2.272 ----- RESID 34 (F): -5.737 -0.748 ----- -3.930 -2.585 ----- RESID 35 (K): -3.372 0.622 ----- -3.657 -0.165 ----- RESID 36 (Q): -4.102 0.556 ----- -2.808 -2.131 ----- RESID 37 (K): 4.588 0.634 ----- -2.345 -1.725 ----- RESID 38 (V): 6.899 -0.003 ----- -2.486 -3.717 ----- RESID 39 (W): 2.237 -0.025 ----- -3.265 -1.949 ----- RESID 40 (D): -0.715 0.343 ----- -2.476 -1.090 ----- RESID 41 (R): 3.684 0.509 ----- -3.510 0.399 ----- RESID 42 (K): 7.739 0.306 ----- -1.421 -2.451 ----- RESID 43 (R): 3.954 0.242 ----- -4.387 -0.480 ----- RESID 44 (K): 1.565 -0.129 ----- -2.153 -2.078 ----- RESID 45 (D): -2.776 -0.002 ----- -3.466 -1.652 ----- RESID 46 (E): 1.356 -0.137 ----- -1.667 -3.547 ----- RESID 47 (A): 4.660 0.208 ----- -2.575 -3.440 ----- RESID 48 (V): 2.778 0.285 ----- -4.094 -0.780 ----- RESID 49 (K): -1.465 0.423 ----- -3.005 ----- ----- RESID 50 (Q): -0.986 0.266 ----- -2.675 -7.675 ----- RESID 51 (Y): 7.569 0.386 ----- -2.986 -2.587 ----- RESID 52 (H): -0.906 0.098 ----- -2.790 -2.039 ----- RESID 53 (L): -0.779 0.661 ----- -1.788 -2.012 ----- RESID 54 (T): -1.613 0.474 ----- -2.215 -1.351 ----- RESID 55 (L): 2.491 0.123 ----- -3.268 -1.518 ----- RESID 56 (R): -2.730 0.685 ----- -2.999 -2.235 ----- RESID 57 (E): 1.267 -0.063 ----- -2.015 -2.587 ----- RESID 58 (G): 0.859 ----- ----- -2.358 ----- ----- RESID 59 (S): 2.436 -0.120 ----- -2.003 -2.365 ----- RESID 60 (K): 2.100 -0.034 ----- -1.856 -3.212 ----- RESID 61 (E): 3.678 0.734 ----- -3.181 -2.619 ----- RESID 62 (F): 0.912 0.222 ----- -2.854 -2.651 ----- RESID 63 (G): -3.576 ----- ----- -2.463 ----- ----- RESID 64 (V): 1.065 0.003 ----- -1.868 -1.098 ----- RESID 65 (F): 4.773 0.185 ----- -2.454 -3.581 ----- RESID 66 (V): 4.755 0.515 ----- -1.971 -1.835 ----- RESID 67 (T): 5.976 ----- ----- -3.519 -3.724 ----- RESID 68 (I): -0.440 0.273 ----- -2.182 -1.766 ----- RESID 69 (S): -0.004 0.487 ----- -3.087 -2.700 ----- RESID 70 (F): 1.561 -0.244 ----- -2.072 -1.306 ----- RESID 71 (D): 2.276 -0.032 ----- -1.905 -3.596 ----- RESID 72 (P): ----- -0.216 ----- -2.714 -2.525 ----- RESID 73 (Y): -1.983 0.224 ----- -2.877 -3.116 ----- RESID 74 (S): 2.709 -0.183 ----- -2.004 -0.967 ----- RESID 75 (Q): -2.031 -0.295 ----- -1.805 -2.739 ----- RESID 76 (K): -0.849 0.232 ----- -2.592 -0.787 ----- RESID 77 (V): -1.049 -0.005 ----- -1.285 0.364 ----- RESID 78 (N): -0.387 0.347 ----- -3.657 -1.856 ----- RESID 79 (K): 1.674 -0.030 ----- -1.922 -2.625 ----- RESID 80 (I): 2.731 -0.079 ----- -2.321 -3.619 ----- RESID 81 (A): 2.755 0.318 ----- -2.910 -2.494 ----- RESID 82 (I): 2.380 0.606 ----- -2.459 -2.904 ----- RESID 83 (L): 2.103 -0.038 ----- -1.800 -2.596 ----- RESID 84 (E): 5.018 0.118 ----- -1.034 -5.121 ----- RESID 85 (E): -0.721 0.026 ----- -2.382 -2.333 ----- RESID 86 (Y): 4.448 0.030 ----- -3.371 -3.342 ----- DATA CS_STAT_INFO N RMS: 3.190 ppm Count: 81 Average Difference: -1.079 +/- 3.021 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 79 Average Difference: -0.096 +/- 0.296 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.623 ppm Count: 84 Average Difference: 2.458 +/- 0.922 ppm DATA CS_STAT_INFO CB RMS: 2.790 ppm Count: 81 Average Difference: 2.445 +/- 1.351 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 23: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.598 120.598 120.903 -0.305 RESID 2 (E): CA 53.965 53.965 55.486 -1.521 RESID 2 (E): CB 27.978 27.978 31.824 -3.846 RESID 3 (E): N 120.984 120.984 119.184 1.800 RESID 3 (E): HA 4.198 4.198 4.358 -0.160 RESID 3 (E): CA 60.035 60.035 56.456 3.579 RESID 3 (E): CB 30.268 30.268 30.933 -0.665 RESID 4 (T): N 117.936 117.936 109.248 8.688 RESID 4 (T): HA 4.665 4.665 4.264 0.401 RESID 4 (T): CA 57.307 57.307 58.668 -1.361 RESID 4 (T): CB 67.215 67.215 69.766 -2.551 RESID 5 (P): CA 60.740 60.740 63.915 -3.175 RESID 5 (P): CB 29.700 29.700 31.988 -2.288 RESID 6 (L): N 122.097 122.097 122.219 -0.122 RESID 6 (L): HA 4.381 4.381 4.476 -0.095 RESID 6 (L): CA 53.015 53.015 54.258 -1.243 RESID 6 (L): CB 40.054 40.054 39.846 0.208 RESID 8 (T): N 116.987 116.987 112.394 4.593 RESID 8 (T): HA 4.348 4.348 4.375 -0.027 RESID 8 (T): CA 59.340 59.340 62.528 -3.188 RESID 8 (T): CB 67.234 67.234 68.669 -1.435 RESID 9 (A): N 125.944 125.944 124.964 0.980 RESID 9 (A): HA 4.374 4.374 4.684 -0.310 RESID 9 (A): CA 50.009 50.009 51.785 -1.776 RESID 9 (A): CB 16.807 16.807 19.481 -2.674 RESID 10 (R): N 119.637 119.637 121.776 -2.139 RESID 10 (R): HA 4.323 4.323 4.504 -0.181 RESID 10 (R): CA 53.532 53.532 55.764 -2.232 RESID 10 (R): CB 28.492 28.492 30.290 -1.798 RESID 11 (H): N 119.667 119.667 119.593 0.074 RESID 11 (H): HA 4.717 4.717 4.737 -0.020 RESID 11 (H): CA 52.790 52.790 55.539 -2.749 RESID 11 (H): CB 27.033 27.033 31.830 -4.797 RESID 12 (M): N 122.280 122.280 125.734 -3.454 RESID 12 (M): HA 4.543 4.543 4.538 0.005 RESID 12 (M): CA 53.058 53.058 54.329 -1.271 RESID 12 (M): CB 29.647 29.647 35.529 -5.881 RESID 13 (S): N 118.363 118.363 119.209 -0.846 RESID 13 (S): HA 4.515 4.515 4.534 -0.019 RESID 13 (S): CA 55.083 55.083 57.601 -2.518 RESID 13 (S): CB 62.243 62.243 64.636 -2.393 RESID 14 (K): N 123.039 123.039 122.359 0.680 RESID 14 (K): HA 3.926 3.926 3.889 0.037 RESID 14 (K): CA 55.880 55.880 58.424 -2.544 RESID 14 (K): CB 29.495 29.495 32.030 -2.535 RESID 15 (W): N 118.585 118.585 115.927 2.658 RESID 15 (W): HA 4.379 4.379 4.887 -0.508 RESID 15 (W): CA 55.569 55.569 56.775 -1.206 RESID 15 (W): CB 27.426 27.426 30.579 -3.153 RESID 16 (E): N 119.418 119.418 121.494 -2.076 RESID 16 (E): HA 2.976 2.976 3.299 -0.323 RESID 16 (E): CA 56.540 56.540 60.277 -3.737 RESID 16 (E): CB 27.787 27.787 29.072 -1.285 RESID 17 (E): N 117.377 117.377 117.932 -0.555 RESID 17 (E): HA 3.910 3.910 4.023 -0.113 RESID 17 (E): CA 56.898 56.898 59.583 -2.685 RESID 17 (E): CB 26.853 26.853 29.554 -2.701 RESID 18 (I): N 119.807 119.807 119.713 0.094 RESID 18 (I): HA 3.668 3.668 3.772 -0.104 RESID 18 (I): CA 62.745 62.745 64.984 -2.239 RESID 18 (I): CB 35.663 35.663 37.730 -2.067 RESID 19 (A): N 121.744 121.744 121.758 -0.014 RESID 19 (A): HA 3.955 3.955 4.107 -0.152 RESID 19 (A): CA 53.443 53.443 55.554 -2.111 RESID 19 (A): CB 15.274 15.274 18.281 -3.007 RESID 20 (V): N 115.918 115.918 118.208 -2.290 RESID 20 (V): HA 3.399 3.399 3.613 -0.214 RESID 20 (V): CA 64.329 64.329 65.964 -1.635 RESID 20 (V): CB 29.404 29.404 31.869 -2.465 RESID 21 (K): N 119.785 119.785 118.394 1.391 RESID 21 (K): HA 3.921 3.921 3.994 -0.073 RESID 21 (K): CA 57.442 57.442 59.607 -2.165 RESID 21 (K): CB 33.512 33.512 31.893 1.619 RESID 22 (E): N 118.955 118.955 120.189 -1.234 RESID 22 (E): HA 4.069 4.069 4.111 -0.042 RESID 22 (E): CA 56.261 56.261 59.451 -3.190 RESID 22 (E): CB 26.096 26.096 29.554 -3.458 RESID 23 (A): N 122.253 122.253 118.767 3.486 RESID 23 (A): HA 4.101 4.101 4.396 -0.295 RESID 23 (A): CA 53.226 53.226 54.031 -0.805 RESID 23 (A): CB 15.509 15.509 18.524 -3.015 RESID 24 (K): N 116.889 116.889 114.332 2.557 RESID 24 (K): HA 4.019 4.019 4.555 -0.536 RESID 24 (K): CA 55.745 55.745 57.337 -1.592 RESID 24 (K): CB 29.185 29.185 34.079 -4.894 RESID 25 (K): N 117.772 117.772 121.924 -4.152 RESID 25 (K): HA 4.023 4.023 4.171 -0.148 RESID 25 (K): CA 56.340 56.340 58.708 -2.368 RESID 25 (K): CB 30.202 30.202 31.873 -1.671 RESID 26 (R): N 117.176 117.176 119.145 -1.969 RESID 26 (R): HA 4.057 4.057 4.031 0.026 RESID 26 (R): CA 53.991 53.991 57.477 -3.486 RESID 26 (R): CB 28.034 28.034 30.570 -2.536 RESID 27 (Y): N 117.344 117.344 117.991 -0.647 RESID 27 (Y): HA 5.082 5.082 4.954 0.128 RESID 27 (Y): CA 52.558 52.558 55.144 -2.586 RESID 27 (Y): CB 35.987 35.987 38.745 -2.758 RESID 28 (P): HA 4.749 4.749 4.400 0.349 RESID 28 (P): CA 62.393 62.393 64.595 -2.202 RESID 28 (P): CB 29.855 29.855 31.891 -2.036 RESID 29 (L): N 117.758 117.758 117.534 0.224 RESID 29 (L): HA 4.589 4.589 4.555 0.034 RESID 29 (L): CA 51.574 51.574 54.872 -3.298 RESID 29 (L): CB 38.890 38.890 41.472 -2.582 RESID 30 (A): N 122.493 122.493 119.441 3.052 RESID 30 (A): HA 4.851 4.851 4.901 -0.050 RESID 30 (A): CA 48.855 48.855 50.973 -2.118 RESID 30 (A): CB 19.668 19.668 22.414 -2.746 RESID 31 (Q): N 118.936 118.936 118.674 0.262 RESID 31 (Q): HA 4.639 4.639 4.654 -0.015 RESID 31 (Q): CA 51.271 51.271 54.623 -3.352 RESID 31 (Q): CB 28.843 28.843 31.551 -2.708 RESID 32 (V): N 123.815 123.815 125.754 -1.939 RESID 32 (V): HA 4.665 4.665 3.912 0.753 RESID 32 (V): CA 60.265 60.265 62.888 -2.623 RESID 32 (V): CB 28.878 28.878 31.900 -3.022 RESID 33 (L): N 128.709 128.709 128.874 -0.165 RESID 33 (L): HA 4.242 4.242 4.565 -0.323 RESID 33 (L): CA 53.383 53.383 54.753 -1.370 RESID 33 (L): CB 41.123 41.123 43.194 -2.071 RESID 34 (F): N 114.779 114.779 117.618 -2.839 RESID 34 (F): HA 3.906 3.906 4.733 -0.827 RESID 34 (F): CA 53.915 53.915 56.468 -2.553 RESID 34 (F): CB 40.653 40.653 43.069 -2.416 RESID 35 (K): N 120.077 120.077 121.009 -0.932 RESID 35 (K): HA 5.238 5.238 4.658 0.580 RESID 35 (K): CA 52.297 52.297 55.917 -3.620 RESID 35 (K): CB 32.998 32.998 33.559 -0.562 RESID 36 (Q): N 119.491 119.491 122.939 -3.448 RESID 36 (Q): HA 5.236 5.236 4.833 0.403 RESID 36 (Q): CA 52.197 52.197 54.477 -2.280 RESID 36 (Q): CB 30.609 30.609 33.732 -3.123 RESID 37 (K): N 128.471 128.471 121.461 7.010 RESID 37 (K): HA 4.795 4.795 4.368 0.427 RESID 37 (K): CA 54.661 54.661 56.239 -1.579 RESID 37 (K): CB 31.273 31.273 33.724 -2.451 RESID 38 (V): N 125.112 125.112 116.456 8.656 RESID 38 (V): HA 4.337 4.337 4.427 -0.090 RESID 38 (V): CA 60.252 60.252 60.017 0.235 RESID 38 (V): CB 30.720 30.720 34.499 -3.779 RESID 39 (W): N 123.085 123.085 123.403 -0.318 RESID 39 (W): HA 4.849 4.849 4.436 0.413 RESID 39 (W): CA 54.206 54.206 58.896 -4.690 RESID 39 (W): CB 30.461 30.461 30.064 0.397 RESID 40 (D): N 123.000 123.000 126.304 -3.304 RESID 40 (D): HA 5.128 5.128 4.504 0.624 RESID 40 (D): CA 51.105 51.105 52.909 -1.804 RESID 40 (D): CB 41.077 41.077 43.885 -2.808 RESID 41 (R): N 123.259 123.259 121.359 1.900 RESID 41 (R): HA 4.548 4.548 4.256 0.292 RESID 41 (R): CA 52.623 52.623 54.445 -1.822 RESID 41 (R): CB 31.417 31.417 32.938 -1.521 RESID 42 (K): N 124.798 124.798 122.999 1.799 RESID 42 (K): HA 4.688 4.688 4.353 0.335 RESID 42 (K): CA 53.773 53.773 54.799 -1.026 RESID 42 (K): CB 31.787 31.787 35.365 -3.578 RESID 43 (R): N 124.461 124.461 121.071 3.390 RESID 43 (R): HA 4.649 4.649 4.678 -0.029 RESID 43 (R): CA 52.179 52.179 53.703 -1.524 RESID 43 (R): CB 30.149 30.149 30.605 -0.456 RESID 44 (K): N 121.297 121.297 120.499 0.798 RESID 44 (K): HA 4.023 4.023 4.122 -0.099 RESID 44 (K): CA 56.636 56.636 58.607 -1.971 RESID 44 (K): CB 30.112 30.112 32.514 -2.402 RESID 45 (D): N 115.145 115.145 117.234 -2.089 RESID 45 (D): HA 4.750 4.750 5.142 -0.392 RESID 45 (D): CA 51.100 51.100 53.900 -2.800 RESID 45 (D): CB 38.693 38.693 40.605 -1.913 RESID 46 (E): N 118.274 118.274 117.395 0.879 RESID 46 (E): HA 4.467 4.467 4.516 -0.049 RESID 46 (E): CA 53.722 53.722 56.233 -2.511 RESID 46 (E): CB 30.070 30.070 33.293 -3.223 RESID 47 (A): N 127.506 127.506 121.105 6.401 RESID 47 (A): HA 4.694 4.694 4.627 0.067 RESID 47 (A): CA 48.108 48.108 50.445 -2.337 RESID 47 (A): CB 18.842 18.842 22.017 -3.175 RESID 48 (V): N 118.088 118.088 118.474 -0.386 RESID 48 (V): HA 5.345 5.345 4.461 0.884 RESID 48 (V): CA 57.625 57.625 61.318 -3.693 RESID 48 (V): CB 33.496 33.496 34.299 -0.803 RESID 49 (K): N 124.725 124.725 128.866 -4.141 RESID 49 (K): HA 5.357 5.357 5.080 0.277 RESID 49 (K): CA 52.039 52.039 55.849 -3.810 RESID 50 (Q): N 121.028 121.028 121.869 -0.841 RESID 50 (Q): HA 4.986 4.986 4.686 0.300 RESID 50 (Q): CA 52.113 52.113 53.662 -1.549 RESID 50 (Q): CB 23.684 23.684 31.245 -7.561 RESID 51 (Y): N 124.549 124.549 115.846 8.703 RESID 51 (Y): HA 5.218 5.218 4.947 0.271 RESID 51 (Y): CA 54.550 54.550 57.355 -2.805 RESID 51 (Y): CB 40.280 40.280 43.238 -2.958 RESID 52 (H): N 121.301 121.301 121.212 0.089 RESID 52 (H): HA 5.219 5.219 5.326 -0.107 RESID 52 (H): CA 51.708 51.708 54.293 -2.585 RESID 52 (H): CB 28.907 28.907 32.187 -3.280 RESID 53 (L): N 127.743 127.743 127.509 0.234 RESID 53 (L): HA 5.208 5.208 4.737 0.471 RESID 53 (L): CA 50.887 50.887 53.125 -2.238 RESID 53 (L): CB 42.084 42.084 45.037 -2.953 RESID 54 (T): N 117.996 117.996 118.805 -0.809 RESID 54 (T): HA 4.600 4.600 4.401 0.199 RESID 54 (T): CA 59.774 59.774 62.413 -2.639 RESID 54 (T): CB 67.153 67.153 68.899 -1.746 RESID 55 (L): N 129.329 129.329 127.569 1.760 RESID 55 (L): HA 5.074 5.074 4.685 0.389 RESID 55 (L): CA 50.769 50.769 54.380 -3.611 RESID 55 (L): CB 42.090 42.090 43.030 -0.940 RESID 56 (R): N 117.231 117.231 118.878 -1.647 RESID 56 (R): HA 5.357 5.357 4.623 0.734 RESID 56 (R): CA 51.875 51.875 54.798 -2.923 RESID 56 (R): CB 31.945 31.945 33.943 -1.998 RESID 57 (E): N 128.411 128.411 128.042 0.369 RESID 57 (E): HA 4.691 4.691 4.789 -0.098 RESID 57 (E): CA 52.864 52.864 55.037 -2.173 RESID 57 (E): CB 29.942 29.942 32.512 -2.570 RESID 58 (G): N 118.265 118.265 116.799 1.466 RESID 58 (G): CA 44.943 44.943 47.428 -2.485 RESID 59 (S): N 122.061 122.061 119.072 2.989 RESID 59 (S): HA 4.567 4.567 4.677 -0.110 RESID 59 (S): CA 55.730 55.730 57.861 -2.131 RESID 59 (S): CB 61.262 61.262 64.563 -3.301 RESID 60 (K): N 124.154 124.154 123.146 1.008 RESID 60 (K): HA 4.620 4.620 4.555 0.065 RESID 60 (K): CA 53.444 53.444 55.275 -1.831 RESID 60 (K): CB 32.144 32.144 34.623 -2.479 RESID 61 (E): N 125.701 125.701 122.703 2.998 RESID 61 (E): HA 5.514 5.514 4.600 0.914 RESID 61 (E): CA 52.106 52.106 55.375 -3.269 RESID 61 (E): CB 29.540 29.540 32.287 -2.747 RESID 62 (F): N 121.360 121.360 118.987 2.373 RESID 62 (F): HA 5.046 5.046 4.864 0.182 RESID 62 (F): CA 53.363 53.363 56.137 -2.774 RESID 62 (F): CB 37.799 37.799 41.099 -3.300 RESID 63 (G): N 107.546 107.546 107.687 -0.141 RESID 63 (G): CA 41.632 41.632 44.360 -2.728 RESID 64 (V): N 115.031 115.031 119.387 -4.356 RESID 64 (V): HA 5.020 5.020 4.601 0.419 RESID 64 (V): CA 57.030 57.030 58.875 -1.845 RESID 64 (V): CB 34.152 34.152 34.081 0.071 RESID 65 (F): N 122.208 122.208 124.214 -2.006 RESID 65 (F): HA 5.632 5.632 4.820 0.812 RESID 65 (F): CA 54.000 54.000 56.725 -2.725 RESID 65 (F): CB 39.295 39.295 39.475 -0.180 RESID 66 (V): N 123.832 123.832 125.736 -1.904 RESID 66 (V): HA 5.157 5.157 4.024 1.133 RESID 66 (V): CA 58.634 58.634 63.617 -4.983 RESID 66 (V): CB 32.312 32.312 31.579 0.733 RESID 67 (T): N 125.293 125.293 124.151 1.142 RESID 67 (T): CA 57.150 57.150 61.696 -4.546 RESID 67 (T): CB 67.050 67.050 69.451 -2.401 RESID 68 (I): N 128.624 128.624 127.960 0.664 RESID 68 (I): HA 4.863 4.863 4.372 0.491 RESID 68 (I): CA 58.233 58.233 60.625 -2.392 RESID 68 (I): CB 39.314 39.314 39.982 -0.668 RESID 69 (S): N 122.023 122.023 121.038 0.985 RESID 69 (S): HA 5.804 5.804 5.365 0.439 RESID 69 (S): CA 53.530 53.530 56.890 -3.360 RESID 69 (S): CB 61.921 61.921 65.274 -3.353 RESID 70 (F): N 123.800 123.800 120.145 3.655 RESID 70 (F): HA 5.377 5.377 5.488 -0.111 RESID 70 (F): CA 53.143 53.143 55.915 -2.772 RESID 70 (F): CB 40.368 40.368 41.734 -1.366 RESID 71 (D): N 121.547 121.547 121.227 0.320 RESID 71 (D): HA 5.099 5.099 5.053 0.046 RESID 71 (D): CA 48.222 48.222 52.282 -4.060 RESID 71 (D): CB 40.845 40.845 42.922 -2.077 RESID 72 (P): HA 4.365 4.365 4.570 -0.205 RESID 72 (P): CA 61.599 61.599 64.157 -2.558 RESID 72 (P): CB 29.666 29.666 31.774 -2.108 RESID 73 (Y): N 118.085 118.085 119.888 -1.803 RESID 73 (Y): HA 4.626 4.626 4.275 0.351 RESID 73 (Y): CA 57.330 57.330 60.250 -2.920 RESID 73 (Y): CB 35.580 35.580 38.379 -2.799 RESID 74 (S): N 113.942 113.942 109.975 3.967 RESID 74 (S): HA 4.506 4.506 4.655 -0.149 RESID 74 (S): CA 56.253 56.253 58.018 -1.765 RESID 74 (S): CB 62.670 62.670 64.746 -2.075 RESID 75 (Q): N 115.717 115.717 118.778 -3.061 RESID 75 (Q): HA 4.244 4.244 4.480 -0.236 RESID 75 (Q): CA 55.572 55.572 57.393 -1.821 RESID 75 (Q): CB 23.623 23.623 26.416 -2.793 RESID 76 (K): N 119.205 119.205 120.345 -1.140 RESID 76 (K): HA 4.444 4.444 4.371 0.073 RESID 76 (K): CA 54.013 54.013 56.244 -2.231 RESID 76 (K): CB 31.375 31.375 33.043 -1.668 RESID 77 (V): N 125.587 125.587 128.283 -2.696 RESID 77 (V): HA 4.004 4.004 4.157 -0.153 RESID 77 (V): CA 61.558 61.558 63.605 -2.047 RESID 77 (V): CB 30.401 30.401 31.107 -0.706 RESID 78 (N): N 126.604 126.604 127.212 -0.608 RESID 78 (N): HA 4.950 4.950 4.712 0.238 RESID 78 (N): CA 51.577 51.577 54.883 -3.306 RESID 78 (N): CB 37.361 37.361 39.446 -2.085 RESID 79 (K): N 118.463 118.463 117.088 1.375 RESID 79 (K): HA 4.618 4.618 4.608 0.010 RESID 79 (K): CA 53.572 53.572 55.642 -2.070 RESID 79 (K): CB 33.529 33.529 35.533 -2.004 RESID 80 (I): N 123.294 123.294 119.282 4.012 RESID 80 (I): HA 5.071 5.071 5.216 -0.145 RESID 80 (I): CA 57.696 57.696 60.258 -2.562 RESID 80 (I): CB 38.260 38.260 42.652 -4.392 RESID 81 (A): N 130.466 130.466 126.966 3.500 RESID 81 (A): HA 5.036 5.036 4.862 0.174 RESID 81 (A): CA 48.222 48.222 51.151 -2.929 RESID 81 (A): CB 20.074 20.074 22.569 -2.495 RESID 82 (I): N 122.249 122.249 119.441 2.808 RESID 82 (I): HA 5.242 5.242 4.579 0.663 RESID 82 (I): CA 57.675 57.675 60.163 -2.488 RESID 82 (I): CB 37.792 37.792 41.178 -3.386 RESID 83 (L): N 129.605 129.605 125.996 3.609 RESID 83 (L): HA 4.954 4.954 4.949 0.005 RESID 83 (L): CA 51.332 51.332 53.727 -2.395 RESID 83 (L): CB 43.475 43.475 46.475 -3.000 RESID 84 (E): N 125.594 125.594 123.056 2.538 RESID 84 (E): HA 4.712 4.712 4.657 0.055 RESID 84 (E): CA 54.390 54.390 54.910 -0.520 RESID 84 (E): CB 28.122 28.122 32.863 -4.741 RESID 85 (E): N 123.904 123.904 127.562 -3.658 RESID 85 (E): HA 4.429 4.429 4.007 0.422 RESID 85 (E): CA 53.896 53.896 56.179 -2.283 RESID 85 (E): CB 28.642 28.642 30.631 -1.989 RESID 86 (Y): N 123.323 123.323 118.843 4.480 RESID 86 (Y): HA 4.721 4.721 4.668 0.053 RESID 86 (Y): CA 53.909 53.909 56.931 -3.022 RESID 86 (Y): CB 36.596 36.596 39.441 -2.845 N HA C CA CB H RESID 3 (E): 1.800 -0.160 ----- 3.579 -0.665 ----- RESID 4 (T): 8.688 0.401 ----- -1.361 -2.551 ----- RESID 5 (P): ----- ----- ----- -3.175 -2.288 ----- RESID 6 (L): -0.122 -0.095 ----- -1.243 0.208 ----- RESID 8 (T): 4.593 -0.027 ----- -3.188 -1.435 ----- RESID 9 (A): 0.980 -0.310 ----- -1.776 -2.674 ----- RESID 10 (R): -2.139 -0.181 ----- -2.232 -1.798 ----- RESID 11 (H): 0.074 -0.020 ----- -2.749 -4.797 ----- RESID 12 (M): -3.454 0.005 ----- -1.271 -5.881 ----- RESID 13 (S): -0.846 -0.019 ----- -2.518 -2.393 ----- RESID 14 (K): 0.680 0.037 ----- -2.544 -2.535 ----- RESID 15 (W): 2.658 -0.508 ----- -1.206 -3.153 ----- RESID 16 (E): -2.076 -0.323 ----- -3.737 -1.285 ----- RESID 17 (E): -0.555 -0.113 ----- -2.685 -2.701 ----- RESID 18 (I): 0.094 -0.104 ----- -2.239 -2.067 ----- RESID 19 (A): -0.014 -0.152 ----- -2.111 -3.007 ----- RESID 20 (V): -2.290 -0.214 ----- -1.635 -2.465 ----- RESID 21 (K): 1.391 -0.073 ----- -2.165 1.619 ----- RESID 22 (E): -1.234 -0.042 ----- -3.190 -3.458 ----- RESID 23 (A): 3.486 -0.295 ----- -0.805 -3.015 ----- RESID 24 (K): 2.557 -0.536 ----- -1.592 -4.894 ----- RESID 25 (K): -4.152 -0.148 ----- -2.368 -1.671 ----- RESID 26 (R): -1.969 0.026 ----- -3.486 -2.536 ----- RESID 27 (Y): -0.647 0.128 ----- -2.586 -2.758 ----- RESID 28 (P): ----- 0.349 ----- -2.202 -2.036 ----- RESID 29 (L): 0.224 0.034 ----- -3.298 -2.582 ----- RESID 30 (A): 3.052 -0.050 ----- -2.118 -2.746 ----- RESID 31 (Q): 0.262 -0.015 ----- -3.352 -2.708 ----- RESID 32 (V): -1.939 0.753 ----- -2.623 -3.022 ----- RESID 33 (L): -0.165 -0.323 ----- -1.370 -2.071 ----- RESID 34 (F): -2.839 -0.827 ----- -2.553 -2.416 ----- RESID 35 (K): -0.932 0.580 ----- -3.620 -0.562 ----- RESID 36 (Q): -3.448 0.403 ----- -2.280 -3.123 ----- RESID 37 (K): 7.010 0.427 ----- -1.579 -2.451 ----- RESID 38 (V): 8.656 -0.090 ----- 0.235 -3.779 ----- RESID 39 (W): -0.318 0.413 ----- -4.690 0.397 ----- RESID 40 (D): -3.304 0.624 ----- -1.804 -2.808 ----- RESID 41 (R): 1.900 0.292 ----- -1.822 -1.521 ----- RESID 42 (K): 1.799 0.335 ----- -1.026 -3.578 ----- RESID 43 (R): 3.390 -0.029 ----- -1.524 -0.456 ----- RESID 44 (K): 0.798 -0.099 ----- -1.971 -2.402 ----- RESID 45 (D): -2.089 -0.392 ----- -2.800 -1.913 ----- RESID 46 (E): 0.879 -0.049 ----- -2.511 -3.223 ----- RESID 47 (A): 6.401 0.067 ----- -2.337 -3.175 ----- RESID 48 (V): -0.386 0.884 ----- -3.693 -0.803 ----- RESID 49 (K): -4.141 0.277 ----- -3.810 ----- ----- RESID 50 (Q): -0.841 0.300 ----- -1.549 -7.561 ----- RESID 51 (Y): 8.703 0.271 ----- -2.805 -2.958 ----- RESID 52 (H): 0.089 -0.107 ----- -2.585 -3.280 ----- RESID 53 (L): 0.234 0.471 ----- -2.238 -2.953 ----- RESID 54 (T): -0.809 0.199 ----- -2.639 -1.746 ----- RESID 55 (L): 1.760 0.389 ----- -3.611 -0.940 ----- RESID 56 (R): -1.647 0.734 ----- -2.923 -1.998 ----- RESID 57 (E): 0.369 -0.098 ----- -2.173 -2.570 ----- RESID 58 (G): 1.466 ----- ----- -2.485 ----- ----- RESID 59 (S): 2.989 -0.110 ----- -2.131 -3.301 ----- RESID 60 (K): 1.008 0.065 ----- -1.831 -2.479 ----- RESID 61 (E): 2.998 0.914 ----- -3.269 -2.747 ----- RESID 62 (F): 2.373 0.182 ----- -2.774 -3.300 ----- RESID 63 (G): -0.141 ----- ----- -2.728 ----- ----- RESID 64 (V): -4.356 0.419 ----- -1.845 0.071 ----- RESID 65 (F): -2.006 0.812 ----- -2.725 -0.180 ----- RESID 66 (V): -1.904 1.133 ----- -4.983 0.733 ----- RESID 67 (T): 1.142 ----- ----- -4.546 -2.401 ----- RESID 68 (I): 0.664 0.491 ----- -2.392 -0.668 ----- RESID 69 (S): 0.985 0.439 ----- -3.360 -3.353 ----- RESID 70 (F): 3.655 -0.111 ----- -2.772 -1.366 ----- RESID 71 (D): 0.320 0.046 ----- -4.060 -2.077 ----- RESID 72 (P): ----- -0.205 ----- -2.558 -2.108 ----- RESID 73 (Y): -1.803 0.351 ----- -2.920 -2.799 ----- RESID 74 (S): 3.967 -0.149 ----- -1.765 -2.075 ----- RESID 75 (Q): -3.061 -0.236 ----- -1.821 -2.793 ----- RESID 76 (K): -1.140 0.073 ----- -2.231 -1.668 ----- RESID 77 (V): -2.696 -0.153 ----- -2.047 -0.706 ----- RESID 78 (N): -0.608 0.238 ----- -3.306 -2.085 ----- RESID 79 (K): 1.375 0.010 ----- -2.070 -2.004 ----- RESID 80 (I): 4.012 -0.145 ----- -2.562 -4.392 ----- RESID 81 (A): 3.500 0.174 ----- -2.929 -2.495 ----- RESID 82 (I): 2.808 0.663 ----- -2.488 -3.386 ----- RESID 83 (L): 3.609 0.005 ----- -2.395 -3.000 ----- RESID 84 (E): 2.538 0.055 ----- -0.520 -4.741 ----- RESID 85 (E): -3.658 0.422 ----- -2.283 -1.989 ----- RESID 86 (Y): 4.480 0.053 ----- -3.022 -2.845 ----- DATA CS_STAT_INFO N RMS: 2.964 ppm Count: 81 Average Difference: -0.647 +/- 2.911 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 79 Average Difference: -0.107 +/- 0.355 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.622 ppm Count: 84 Average Difference: 2.380 +/- 1.108 ppm DATA CS_STAT_INFO CB RMS: 2.761 ppm Count: 81 Average Difference: 2.385 +/- 1.399 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 24: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.598 120.598 121.451 -0.853 RESID 2 (E): CA 53.965 53.965 56.336 -2.371 RESID 2 (E): CB 27.978 27.978 32.307 -4.329 RESID 3 (E): N 120.984 120.984 120.157 0.827 RESID 3 (E): HA 4.198 4.198 4.345 -0.147 RESID 3 (E): CA 60.035 60.035 57.998 2.037 RESID 3 (E): CB 30.268 30.268 30.133 0.135 RESID 4 (T): N 117.936 117.936 107.625 10.311 RESID 4 (T): HA 4.665 4.665 4.533 0.132 RESID 4 (T): CA 57.307 57.307 58.544 -1.238 RESID 4 (T): CB 67.215 67.215 70.696 -3.481 RESID 5 (P): CA 60.740 60.740 63.725 -2.985 RESID 5 (P): CB 29.700 29.700 31.879 -2.179 RESID 6 (L): N 122.097 122.097 119.090 3.007 RESID 6 (L): HA 4.381 4.381 4.491 -0.110 RESID 6 (L): CA 53.015 53.015 54.316 -1.301 RESID 6 (L): CB 40.054 40.054 39.645 0.409 RESID 8 (T): N 116.987 116.987 115.130 1.857 RESID 8 (T): HA 4.348 4.348 4.433 -0.085 RESID 8 (T): CA 59.340 59.340 61.776 -2.436 RESID 8 (T): CB 67.234 67.234 69.503 -2.269 RESID 9 (A): N 125.944 125.944 126.635 -0.691 RESID 9 (A): HA 4.374 4.374 4.393 -0.019 RESID 9 (A): CA 50.009 50.009 51.973 -1.964 RESID 9 (A): CB 16.807 16.807 18.335 -1.528 RESID 10 (R): N 119.637 119.637 123.477 -3.840 RESID 10 (R): HA 4.323 4.323 4.302 0.021 RESID 10 (R): CA 53.532 53.532 56.063 -2.531 RESID 10 (R): CB 28.492 28.492 30.840 -2.348 RESID 11 (H): N 119.667 119.667 121.869 -2.202 RESID 11 (H): HA 4.717 4.717 4.322 0.395 RESID 11 (H): CA 52.790 52.790 56.585 -3.795 RESID 11 (H): CB 27.033 27.033 29.989 -2.956 RESID 12 (M): N 122.280 122.280 120.301 1.979 RESID 12 (M): HA 4.543 4.543 4.724 -0.181 RESID 12 (M): CA 53.058 53.058 54.179 -1.121 RESID 12 (M): CB 29.647 29.647 35.274 -5.627 RESID 13 (S): N 118.363 118.363 115.422 2.941 RESID 13 (S): HA 4.515 4.515 4.526 -0.011 RESID 13 (S): CA 55.083 55.083 58.147 -3.064 RESID 13 (S): CB 62.243 62.243 64.052 -1.809 RESID 14 (K): N 123.039 123.039 124.190 -1.151 RESID 14 (K): HA 3.926 3.926 3.893 0.033 RESID 14 (K): CA 55.880 55.880 58.498 -2.618 RESID 14 (K): CB 29.495 29.495 31.900 -2.405 RESID 15 (W): N 118.585 118.585 116.905 1.680 RESID 15 (W): HA 4.379 4.379 4.922 -0.543 RESID 15 (W): CA 55.569 55.569 56.430 -0.861 RESID 15 (W): CB 27.426 27.426 30.001 -2.575 RESID 16 (E): N 119.418 119.418 120.760 -1.342 RESID 16 (E): HA 2.976 2.976 3.389 -0.413 RESID 16 (E): CA 56.540 56.540 60.177 -3.637 RESID 16 (E): CB 27.787 27.787 28.955 -1.168 RESID 17 (E): N 117.377 117.377 118.277 -0.900 RESID 17 (E): HA 3.910 3.910 4.099 -0.189 RESID 17 (E): CA 56.898 56.898 59.116 -2.218 RESID 17 (E): CB 26.853 26.853 29.375 -2.522 RESID 18 (I): N 119.807 119.807 120.410 -0.603 RESID 18 (I): HA 3.668 3.668 3.743 -0.075 RESID 18 (I): CA 62.745 62.745 65.504 -2.759 RESID 18 (I): CB 35.663 35.663 37.862 -2.200 RESID 19 (A): N 121.744 121.744 122.815 -1.071 RESID 19 (A): HA 3.955 3.955 4.046 -0.091 RESID 19 (A): CA 53.443 53.443 55.490 -2.047 RESID 19 (A): CB 15.274 15.274 18.368 -3.094 RESID 20 (V): N 115.918 115.918 118.455 -2.537 RESID 20 (V): HA 3.399 3.399 3.605 -0.206 RESID 20 (V): CA 64.329 64.329 66.849 -2.520 RESID 20 (V): CB 29.404 29.404 30.989 -1.585 RESID 21 (K): N 119.785 119.785 120.073 -0.288 RESID 21 (K): HA 3.921 3.921 3.973 -0.052 RESID 21 (K): CA 57.442 57.442 59.925 -2.483 RESID 21 (K): CB 33.512 33.512 32.256 1.256 RESID 22 (E): N 118.955 118.955 119.265 -0.310 RESID 22 (E): HA 4.069 4.069 4.052 0.017 RESID 22 (E): CA 56.261 56.261 59.550 -3.289 RESID 22 (E): CB 26.096 26.096 29.505 -3.409 RESID 23 (A): N 122.253 122.253 121.026 1.227 RESID 23 (A): HA 4.101 4.101 4.342 -0.241 RESID 23 (A): CA 53.226 53.226 55.165 -1.939 RESID 23 (A): CB 15.509 15.509 18.684 -3.175 RESID 24 (K): N 116.889 116.889 115.136 1.753 RESID 24 (K): HA 4.019 4.019 4.234 -0.215 RESID 24 (K): CA 55.745 55.745 58.290 -2.545 RESID 24 (K): CB 29.185 29.185 32.630 -3.445 RESID 25 (K): N 117.772 117.772 116.772 1.000 RESID 25 (K): HA 4.023 4.023 4.421 -0.399 RESID 25 (K): CA 56.340 56.340 57.274 -0.934 RESID 25 (K): CB 30.202 30.202 32.482 -2.280 RESID 26 (R): N 117.176 117.176 119.644 -2.468 RESID 26 (R): HA 4.057 4.057 4.091 -0.034 RESID 26 (R): CA 53.991 53.991 57.588 -3.597 RESID 26 (R): CB 28.034 28.034 30.532 -2.498 RESID 27 (Y): N 117.344 117.344 117.263 0.081 RESID 27 (Y): HA 5.082 5.082 5.007 0.075 RESID 27 (Y): CA 52.558 52.558 54.424 -1.866 RESID 27 (Y): CB 35.987 35.987 38.167 -2.180 RESID 28 (P): HA 4.749 4.749 4.439 0.310 RESID 28 (P): CA 62.393 62.393 64.744 -2.351 RESID 28 (P): CB 29.855 29.855 32.205 -2.350 RESID 29 (L): N 117.758 117.758 117.214 0.544 RESID 29 (L): HA 4.589 4.589 4.447 0.142 RESID 29 (L): CA 51.574 51.574 54.447 -2.873 RESID 29 (L): CB 38.890 38.890 42.189 -3.299 RESID 30 (A): N 122.493 122.493 118.794 3.699 RESID 30 (A): HA 4.851 4.851 4.945 -0.094 RESID 30 (A): CA 48.855 48.855 50.635 -1.780 RESID 30 (A): CB 19.668 19.668 22.144 -2.476 RESID 31 (Q): N 118.936 118.936 117.154 1.782 RESID 31 (Q): HA 4.639 4.639 4.737 -0.098 RESID 31 (Q): CA 51.271 51.271 54.135 -2.864 RESID 31 (Q): CB 28.843 28.843 32.709 -3.866 RESID 32 (V): N 123.815 123.815 123.894 -0.079 RESID 32 (V): HA 4.665 4.665 4.341 0.324 RESID 32 (V): CA 60.265 60.265 61.837 -1.572 RESID 32 (V): CB 28.878 28.878 32.541 -3.663 RESID 33 (L): N 128.709 128.709 130.137 -1.428 RESID 33 (L): HA 4.242 4.242 4.395 -0.153 RESID 33 (L): CA 53.383 53.383 56.086 -2.703 RESID 33 (L): CB 41.123 41.123 42.507 -1.384 RESID 34 (F): N 114.779 114.779 118.169 -3.390 RESID 34 (F): HA 3.906 3.906 4.578 -0.672 RESID 34 (F): CA 53.915 53.915 56.858 -2.943 RESID 34 (F): CB 40.653 40.653 42.528 -1.875 RESID 35 (K): N 120.077 120.077 118.145 1.932 RESID 35 (K): HA 5.238 5.238 4.503 0.735 RESID 35 (K): CA 52.297 52.297 55.891 -3.594 RESID 35 (K): CB 32.998 32.998 32.575 0.423 RESID 36 (Q): N 119.491 119.491 123.220 -3.729 RESID 36 (Q): HA 5.236 5.236 4.717 0.519 RESID 36 (Q): CA 52.197 52.197 54.282 -2.085 RESID 36 (Q): CB 30.609 30.609 34.227 -3.618 RESID 37 (K): N 128.471 128.471 121.816 6.655 RESID 37 (K): HA 4.795 4.795 4.368 0.427 RESID 37 (K): CA 54.661 54.661 57.410 -2.748 RESID 37 (K): CB 31.273 31.273 32.934 -1.661 RESID 38 (V): N 125.112 125.112 115.260 9.852 RESID 38 (V): HA 4.337 4.337 4.702 -0.365 RESID 38 (V): CA 60.252 60.252 60.601 -0.349 RESID 38 (V): CB 30.720 30.720 33.452 -2.732 RESID 39 (W): N 123.085 123.085 124.142 -1.057 RESID 39 (W): HA 4.849 4.849 4.504 0.345 RESID 39 (W): CA 54.206 54.206 58.894 -4.688 RESID 39 (W): CB 30.461 30.461 29.854 0.607 RESID 40 (D): N 123.000 123.000 123.344 -0.344 RESID 40 (D): HA 5.128 5.128 4.348 0.780 RESID 40 (D): CA 51.105 51.105 53.184 -2.079 RESID 40 (D): CB 41.077 41.077 43.156 -2.079 RESID 41 (R): N 123.259 123.259 121.492 1.767 RESID 41 (R): HA 4.548 4.548 4.260 0.288 RESID 41 (R): CA 52.623 52.623 54.418 -1.795 RESID 41 (R): CB 31.417 31.417 32.944 -1.527 RESID 42 (K): N 124.798 124.798 121.331 3.467 RESID 42 (K): HA 4.688 4.688 4.544 0.144 RESID 42 (K): CA 53.773 53.773 54.705 -0.932 RESID 42 (K): CB 31.787 31.787 34.461 -2.674 RESID 43 (R): N 124.461 124.461 120.582 3.879 RESID 43 (R): HA 4.649 4.649 4.713 -0.064 RESID 43 (R): CA 52.179 52.179 55.229 -3.050 RESID 43 (R): CB 30.149 30.149 31.031 -0.882 RESID 44 (K): N 121.297 121.297 120.416 0.881 RESID 44 (K): HA 4.023 4.023 4.144 -0.121 RESID 44 (K): CA 56.636 56.636 59.233 -2.597 RESID 44 (K): CB 30.112 30.112 32.345 -2.233 RESID 45 (D): N 115.145 115.145 111.923 3.222 RESID 45 (D): HA 4.750 4.750 4.705 0.045 RESID 45 (D): CA 51.100 51.100 53.613 -2.513 RESID 45 (D): CB 38.693 38.693 41.751 -3.058 RESID 46 (E): N 118.274 118.274 117.994 0.280 RESID 46 (E): HA 4.467 4.467 4.836 -0.369 RESID 46 (E): CA 53.722 53.722 55.104 -1.382 RESID 46 (E): CB 30.070 30.070 33.411 -3.341 RESID 47 (A): N 127.506 127.506 121.489 6.017 RESID 47 (A): HA 4.694 4.694 4.556 0.138 RESID 47 (A): CA 48.108 48.108 50.530 -2.422 RESID 47 (A): CB 18.842 18.842 22.154 -3.312 RESID 48 (V): N 118.088 118.088 113.430 4.658 RESID 48 (V): HA 5.345 5.345 4.804 0.541 RESID 48 (V): CA 57.625 57.625 61.062 -3.437 RESID 48 (V): CB 33.496 33.496 34.797 -1.301 RESID 49 (K): N 124.725 124.725 125.485 -0.760 RESID 49 (K): HA 5.357 5.357 4.650 0.707 RESID 49 (K): CA 52.039 52.039 55.455 -3.416 RESID 50 (Q): N 121.028 121.028 118.032 2.996 RESID 50 (Q): HA 4.986 4.986 4.552 0.434 RESID 50 (Q): CA 52.113 52.113 53.440 -1.327 RESID 50 (Q): CB 23.684 23.684 30.406 -6.722 RESID 51 (Y): N 124.549 124.549 114.841 9.708 RESID 51 (Y): HA 5.218 5.218 4.900 0.318 RESID 51 (Y): CA 54.550 54.550 57.352 -2.802 RESID 51 (Y): CB 40.280 40.280 42.972 -2.692 RESID 52 (H): N 121.301 121.301 120.720 0.581 RESID 52 (H): HA 5.219 5.219 5.177 0.042 RESID 52 (H): CA 51.708 51.708 53.996 -2.288 RESID 52 (H): CB 28.907 28.907 31.841 -2.934 RESID 53 (L): N 127.743 127.743 126.501 1.242 RESID 53 (L): HA 5.208 5.208 4.977 0.231 RESID 53 (L): CA 50.887 50.887 52.945 -2.058 RESID 53 (L): CB 42.084 42.084 45.211 -3.127 RESID 54 (T): N 117.996 117.996 114.367 3.629 RESID 54 (T): HA 4.600 4.600 4.483 0.117 RESID 54 (T): CA 59.774 59.774 60.370 -0.596 RESID 54 (T): CB 67.153 67.153 70.225 -3.072 RESID 55 (L): N 129.329 129.329 122.584 6.745 RESID 55 (L): HA 5.074 5.074 5.017 0.057 RESID 55 (L): CA 50.769 50.769 52.324 -1.555 RESID 55 (L): CB 42.090 42.090 44.134 -2.044 RESID 56 (R): N 117.231 117.231 120.727 -3.496 RESID 56 (R): HA 5.357 5.357 4.767 0.590 RESID 56 (R): CA 51.875 51.875 54.408 -2.533 RESID 56 (R): CB 31.945 31.945 32.752 -0.807 RESID 57 (E): N 128.411 128.411 129.528 -1.117 RESID 57 (E): HA 4.691 4.691 4.571 0.120 RESID 57 (E): CA 52.864 52.864 55.812 -2.948 RESID 57 (E): CB 29.942 29.942 30.815 -0.873 RESID 58 (G): N 118.265 118.265 116.994 1.271 RESID 58 (G): CA 44.943 44.943 47.272 -2.329 RESID 59 (S): N 122.061 122.061 119.212 2.849 RESID 59 (S): HA 4.567 4.567 4.521 0.046 RESID 59 (S): CA 55.730 55.730 58.341 -2.611 RESID 59 (S): CB 61.262 61.262 64.038 -2.776 RESID 60 (K): N 124.154 124.154 123.922 0.232 RESID 60 (K): HA 4.620 4.620 4.379 0.241 RESID 60 (K): CA 53.444 53.444 56.815 -3.371 RESID 60 (K): CB 32.144 32.144 33.951 -1.807 RESID 61 (E): N 125.701 125.701 121.723 3.978 RESID 61 (E): HA 5.514 5.514 5.237 0.277 RESID 61 (E): CA 52.106 52.106 55.186 -3.080 RESID 61 (E): CB 29.540 29.540 32.498 -2.958 RESID 62 (F): N 121.360 121.360 119.843 1.517 RESID 62 (F): HA 5.046 5.046 5.000 0.046 RESID 62 (F): CA 53.363 53.363 55.608 -2.245 RESID 62 (F): CB 37.799 37.799 41.999 -4.200 RESID 63 (G): N 107.546 107.546 108.699 -1.153 RESID 63 (G): CA 41.632 41.632 43.864 -2.232 RESID 64 (V): N 115.031 115.031 117.537 -2.506 RESID 64 (V): HA 5.020 5.020 5.056 -0.036 RESID 64 (V): CA 57.030 57.030 59.129 -2.099 RESID 64 (V): CB 34.152 34.152 35.180 -1.028 RESID 65 (F): N 122.208 122.208 125.087 -2.879 RESID 65 (F): HA 5.632 5.632 4.864 0.768 RESID 65 (F): CA 54.000 54.000 56.997 -2.997 RESID 65 (F): CB 39.295 39.295 39.821 -0.526 RESID 66 (V): N 123.832 123.832 125.928 -2.096 RESID 66 (V): HA 5.157 5.157 3.995 1.162 RESID 66 (V): CA 58.634 58.634 64.275 -5.641 RESID 66 (V): CB 32.312 32.312 32.279 0.033 RESID 67 (T): N 125.293 125.293 124.141 1.152 RESID 67 (T): CA 57.150 57.150 61.571 -4.421 RESID 67 (T): CB 67.050 67.050 68.810 -1.760 RESID 68 (I): N 128.624 128.624 128.601 0.023 RESID 68 (I): HA 4.863 4.863 4.268 0.595 RESID 68 (I): CA 58.233 58.233 60.714 -2.481 RESID 68 (I): CB 39.314 39.314 38.554 0.759 RESID 69 (S): N 122.023 122.023 122.776 -0.753 RESID 69 (S): HA 5.804 5.804 4.777 1.027 RESID 69 (S): CA 53.530 53.530 58.679 -5.149 RESID 69 (S): CB 61.921 61.921 64.038 -2.117 RESID 70 (F): N 123.800 123.800 122.519 1.281 RESID 70 (F): HA 5.377 5.377 5.331 0.046 RESID 70 (F): CA 53.143 53.143 55.242 -2.099 RESID 70 (F): CB 40.368 40.368 41.949 -1.581 RESID 71 (D): N 121.547 121.547 120.044 1.503 RESID 71 (D): HA 5.099 5.099 5.006 0.093 RESID 71 (D): CA 48.222 48.222 50.400 -2.178 RESID 71 (D): CB 40.845 40.845 43.758 -2.913 RESID 72 (P): HA 4.365 4.365 4.509 -0.144 RESID 72 (P): CA 61.599 61.599 64.220 -2.621 RESID 72 (P): CB 29.666 29.666 32.113 -2.447 RESID 73 (Y): N 118.085 118.085 120.528 -2.443 RESID 73 (Y): HA 4.626 4.626 4.367 0.259 RESID 73 (Y): CA 57.330 57.330 58.986 -1.657 RESID 73 (Y): CB 35.580 35.580 38.282 -2.702 RESID 74 (S): N 113.942 113.942 111.174 2.768 RESID 74 (S): HA 4.506 4.506 4.600 -0.094 RESID 74 (S): CA 56.253 56.253 57.950 -1.697 RESID 74 (S): CB 62.670 62.670 63.996 -1.327 RESID 75 (Q): N 115.717 115.717 119.885 -4.168 RESID 75 (Q): HA 4.244 4.244 4.656 -0.412 RESID 75 (Q): CA 55.572 55.572 57.294 -1.722 RESID 75 (Q): CB 23.623 23.623 26.910 -3.287 RESID 76 (K): N 119.205 119.205 121.809 -2.604 RESID 76 (K): HA 4.444 4.444 4.629 -0.185 RESID 76 (K): CA 54.013 54.013 55.095 -1.082 RESID 76 (K): CB 31.375 31.375 34.207 -2.832 RESID 77 (V): N 125.587 125.587 127.587 -2.000 RESID 77 (V): HA 4.004 4.004 4.048 -0.044 RESID 77 (V): CA 61.558 61.558 63.127 -1.569 RESID 77 (V): CB 30.401 30.401 31.794 -1.393 RESID 78 (N): N 126.604 126.604 128.053 -1.449 RESID 78 (N): HA 4.950 4.950 4.641 0.309 RESID 78 (N): CA 51.577 51.577 55.132 -3.555 RESID 78 (N): CB 37.361 37.361 39.190 -1.829 RESID 79 (K): N 118.463 118.463 117.438 1.025 RESID 79 (K): HA 4.618 4.618 4.645 -0.027 RESID 79 (K): CA 53.572 53.572 54.748 -1.177 RESID 79 (K): CB 33.529 33.529 35.936 -2.407 RESID 80 (I): N 123.294 123.294 120.512 2.782 RESID 80 (I): HA 5.071 5.071 5.182 -0.111 RESID 80 (I): CA 57.696 57.696 59.783 -2.087 RESID 80 (I): CB 38.260 38.260 40.750 -2.490 RESID 81 (A): N 130.466 130.466 128.198 2.268 RESID 81 (A): HA 5.036 5.036 4.810 0.226 RESID 81 (A): CA 48.222 48.222 50.806 -2.584 RESID 81 (A): CB 20.074 20.074 22.529 -2.455 RESID 82 (I): N 122.249 122.249 118.858 3.391 RESID 82 (I): HA 5.242 5.242 4.493 0.749 RESID 82 (I): CA 57.675 57.675 59.715 -2.040 RESID 82 (I): CB 37.792 37.792 41.418 -3.626 RESID 83 (L): N 129.605 129.605 125.678 3.927 RESID 83 (L): HA 4.954 4.954 5.004 -0.050 RESID 83 (L): CA 51.332 51.332 53.854 -2.522 RESID 83 (L): CB 43.475 43.475 45.792 -2.317 RESID 84 (E): N 125.594 125.594 124.484 1.110 RESID 84 (E): HA 4.712 4.712 4.807 -0.095 RESID 84 (E): CA 54.390 54.390 55.039 -0.649 RESID 84 (E): CB 28.122 28.122 32.916 -4.793 RESID 85 (E): N 123.904 123.904 127.450 -3.546 RESID 85 (E): HA 4.429 4.429 4.142 0.287 RESID 85 (E): CA 53.896 53.896 56.282 -2.386 RESID 85 (E): CB 28.642 28.642 31.182 -2.540 RESID 86 (Y): N 123.323 123.323 120.071 3.252 RESID 86 (Y): HA 4.721 4.721 4.739 -0.018 RESID 86 (Y): CA 53.909 53.909 56.868 -2.959 RESID 86 (Y): CB 36.596 36.596 39.408 -2.812 N HA C CA CB H RESID 3 (E): 0.827 -0.147 ----- 2.037 0.135 ----- RESID 4 (T): 10.311 0.132 ----- -1.238 -3.481 ----- RESID 5 (P): ----- ----- ----- -2.985 -2.179 ----- RESID 6 (L): 3.007 -0.110 ----- -1.301 0.409 ----- RESID 8 (T): 1.857 -0.085 ----- -2.436 -2.269 ----- RESID 9 (A): -0.691 -0.019 ----- -1.964 -1.528 ----- RESID 10 (R): -3.840 0.021 ----- -2.531 -2.348 ----- RESID 11 (H): -2.202 0.395 ----- -3.795 -2.956 ----- RESID 12 (M): 1.979 -0.181 ----- -1.121 -5.627 ----- RESID 13 (S): 2.941 -0.011 ----- -3.064 -1.809 ----- RESID 14 (K): -1.151 0.033 ----- -2.618 -2.405 ----- RESID 15 (W): 1.680 -0.543 ----- -0.861 -2.575 ----- RESID 16 (E): -1.342 -0.413 ----- -3.637 -1.168 ----- RESID 17 (E): -0.900 -0.189 ----- -2.218 -2.522 ----- RESID 18 (I): -0.603 -0.075 ----- -2.759 -2.200 ----- RESID 19 (A): -1.071 -0.091 ----- -2.047 -3.094 ----- RESID 20 (V): -2.537 -0.206 ----- -2.520 -1.585 ----- RESID 21 (K): -0.288 -0.052 ----- -2.483 1.256 ----- RESID 22 (E): -0.310 0.017 ----- -3.289 -3.409 ----- RESID 23 (A): 1.227 -0.241 ----- -1.939 -3.175 ----- RESID 24 (K): 1.753 -0.215 ----- -2.545 -3.445 ----- RESID 25 (K): 1.000 -0.399 ----- -0.934 -2.280 ----- RESID 26 (R): -2.468 -0.034 ----- -3.597 -2.498 ----- RESID 27 (Y): 0.081 0.075 ----- -1.866 -2.180 ----- RESID 28 (P): ----- 0.310 ----- -2.351 -2.350 ----- RESID 29 (L): 0.544 0.142 ----- -2.873 -3.299 ----- RESID 30 (A): 3.699 -0.094 ----- -1.780 -2.476 ----- RESID 31 (Q): 1.782 -0.098 ----- -2.864 -3.866 ----- RESID 32 (V): -0.079 0.324 ----- -1.572 -3.663 ----- RESID 33 (L): -1.428 -0.153 ----- -2.703 -1.384 ----- RESID 34 (F): -3.390 -0.672 ----- -2.943 -1.875 ----- RESID 35 (K): 1.932 0.735 ----- -3.594 0.423 ----- RESID 36 (Q): -3.729 0.519 ----- -2.085 -3.618 ----- RESID 37 (K): 6.655 0.427 ----- -2.748 -1.661 ----- RESID 38 (V): 9.852 -0.365 ----- -0.349 -2.732 ----- RESID 39 (W): -1.057 0.345 ----- -4.688 0.607 ----- RESID 40 (D): -0.344 0.780 ----- -2.079 -2.079 ----- RESID 41 (R): 1.767 0.288 ----- -1.795 -1.527 ----- RESID 42 (K): 3.467 0.144 ----- -0.932 -2.674 ----- RESID 43 (R): 3.879 -0.064 ----- -3.050 -0.882 ----- RESID 44 (K): 0.881 -0.121 ----- -2.597 -2.233 ----- RESID 45 (D): 3.222 0.045 ----- -2.513 -3.058 ----- RESID 46 (E): 0.280 -0.369 ----- -1.382 -3.341 ----- RESID 47 (A): 6.017 0.138 ----- -2.422 -3.312 ----- RESID 48 (V): 4.658 0.541 ----- -3.437 -1.301 ----- RESID 49 (K): -0.760 0.707 ----- -3.416 ----- ----- RESID 50 (Q): 2.996 0.434 ----- -1.327 -6.722 ----- RESID 51 (Y): 9.708 0.318 ----- -2.802 -2.692 ----- RESID 52 (H): 0.581 0.042 ----- -2.288 -2.934 ----- RESID 53 (L): 1.242 0.231 ----- -2.058 -3.127 ----- RESID 54 (T): 3.629 0.117 ----- -0.596 -3.072 ----- RESID 55 (L): 6.745 0.057 ----- -1.555 -2.044 ----- RESID 56 (R): -3.496 0.590 ----- -2.533 -0.807 ----- RESID 57 (E): -1.117 0.120 ----- -2.948 -0.873 ----- RESID 58 (G): 1.271 ----- ----- -2.329 ----- ----- RESID 59 (S): 2.849 0.046 ----- -2.611 -2.776 ----- RESID 60 (K): 0.232 0.241 ----- -3.371 -1.807 ----- RESID 61 (E): 3.978 0.277 ----- -3.080 -2.958 ----- RESID 62 (F): 1.517 0.046 ----- -2.245 -4.200 ----- RESID 63 (G): -1.153 ----- ----- -2.232 ----- ----- RESID 64 (V): -2.506 -0.036 ----- -2.099 -1.028 ----- RESID 65 (F): -2.879 0.768 ----- -2.997 -0.526 ----- RESID 66 (V): -2.096 1.162 ----- -5.641 0.033 ----- RESID 67 (T): 1.152 ----- ----- -4.421 -1.760 ----- RESID 68 (I): 0.023 0.595 ----- -2.481 0.759 ----- RESID 69 (S): -0.753 1.027 ----- -5.149 -2.117 ----- RESID 70 (F): 1.281 0.046 ----- -2.099 -1.581 ----- RESID 71 (D): 1.503 0.093 ----- -2.178 -2.913 ----- RESID 72 (P): ----- -0.144 ----- -2.621 -2.447 ----- RESID 73 (Y): -2.443 0.259 ----- -1.657 -2.702 ----- RESID 74 (S): 2.768 -0.094 ----- -1.697 -1.327 ----- RESID 75 (Q): -4.168 -0.412 ----- -1.722 -3.287 ----- RESID 76 (K): -2.604 -0.185 ----- -1.082 -2.832 ----- RESID 77 (V): -2.000 -0.044 ----- -1.569 -1.393 ----- RESID 78 (N): -1.449 0.309 ----- -3.555 -1.829 ----- RESID 79 (K): 1.025 -0.027 ----- -1.177 -2.407 ----- RESID 80 (I): 2.782 -0.111 ----- -2.087 -2.490 ----- RESID 81 (A): 2.268 0.226 ----- -2.584 -2.455 ----- RESID 82 (I): 3.391 0.749 ----- -2.040 -3.626 ----- RESID 83 (L): 3.927 -0.050 ----- -2.522 -2.317 ----- RESID 84 (E): 1.110 -0.095 ----- -0.649 -4.793 ----- RESID 85 (E): -3.546 0.287 ----- -2.386 -2.540 ----- RESID 86 (Y): 3.252 -0.018 ----- -2.959 -2.812 ----- DATA CS_STAT_INFO N RMS: 3.163 ppm Count: 81 Average Difference: -0.929 +/- 3.043 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 79 Average Difference: -0.101 +/- 0.344 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.583 ppm Count: 84 Average Difference: 2.352 +/- 1.072 ppm DATA CS_STAT_INFO CB RMS: 2.654 ppm Count: 81 Average Difference: 2.296 +/- 1.340 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 25: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.598 120.598 120.743 -0.145 RESID 2 (E): CA 53.965 53.965 55.466 -1.501 RESID 2 (E): CB 27.978 27.978 30.979 -3.001 RESID 3 (E): N 120.984 120.984 117.417 3.567 RESID 3 (E): HA 4.198 4.198 4.392 -0.194 RESID 3 (E): CA 60.035 60.035 56.496 3.539 RESID 3 (E): CB 30.268 30.268 30.994 -0.726 RESID 4 (T): N 117.936 117.936 108.398 9.538 RESID 4 (T): HA 4.665 4.665 4.418 0.247 RESID 4 (T): CA 57.307 57.307 59.491 -2.184 RESID 4 (T): CB 67.215 67.215 70.395 -3.180 RESID 5 (P): CA 60.740 60.740 63.584 -2.844 RESID 5 (P): CB 29.700 29.700 32.231 -2.531 RESID 6 (L): N 122.097 122.097 121.205 0.892 RESID 6 (L): HA 4.381 4.381 4.387 -0.006 RESID 6 (L): CA 53.015 53.015 54.323 -1.308 RESID 6 (L): CB 40.054 40.054 40.142 -0.088 RESID 8 (T): N 116.987 116.987 115.416 1.571 RESID 8 (T): HA 4.348 4.348 4.437 -0.089 RESID 8 (T): CA 59.340 59.340 60.597 -1.257 RESID 8 (T): CB 67.234 67.234 71.029 -3.795 RESID 9 (A): N 125.944 125.944 125.526 0.418 RESID 9 (A): HA 4.374 4.374 4.180 0.194 RESID 9 (A): CA 50.009 50.009 53.167 -3.158 RESID 9 (A): CB 16.807 16.807 18.082 -1.275 RESID 10 (R): N 119.637 119.637 123.556 -3.919 RESID 10 (R): HA 4.323 4.323 4.449 -0.126 RESID 10 (R): CA 53.532 53.532 55.093 -1.561 RESID 10 (R): CB 28.492 28.492 32.515 -4.023 RESID 11 (H): N 119.667 119.667 124.687 -5.020 RESID 11 (H): HA 4.717 4.717 4.565 0.152 RESID 11 (H): CA 52.790 52.790 56.486 -3.696 RESID 11 (H): CB 27.033 27.033 30.709 -3.676 RESID 12 (M): N 122.280 122.280 125.156 -2.876 RESID 12 (M): HA 4.543 4.543 4.517 0.026 RESID 12 (M): CA 53.058 53.058 55.082 -2.024 RESID 12 (M): CB 29.647 29.647 33.585 -3.938 RESID 13 (S): N 118.363 118.363 115.885 2.478 RESID 13 (S): HA 4.515 4.515 4.656 -0.141 RESID 13 (S): CA 55.083 55.083 58.350 -3.267 RESID 13 (S): CB 62.243 62.243 64.331 -2.088 RESID 14 (K): N 123.039 123.039 125.789 -2.750 RESID 14 (K): HA 3.926 3.926 3.937 -0.011 RESID 14 (K): CA 55.880 55.880 58.747 -2.867 RESID 14 (K): CB 29.495 29.495 31.924 -2.429 RESID 15 (W): N 118.585 118.585 117.585 1.000 RESID 15 (W): HA 4.379 4.379 4.632 -0.253 RESID 15 (W): CA 55.569 55.569 56.867 -1.298 RESID 15 (W): CB 27.426 27.426 29.475 -2.049 RESID 16 (E): N 119.418 119.418 120.010 -0.592 RESID 16 (E): HA 2.976 2.976 3.297 -0.321 RESID 16 (E): CA 56.540 56.540 60.274 -3.734 RESID 16 (E): CB 27.787 27.787 29.094 -1.307 RESID 17 (E): N 117.377 117.377 118.029 -0.652 RESID 17 (E): HA 3.910 3.910 4.003 -0.093 RESID 17 (E): CA 56.898 56.898 59.279 -2.381 RESID 17 (E): CB 26.853 26.853 29.310 -2.457 RESID 18 (I): N 119.807 119.807 119.850 -0.043 RESID 18 (I): HA 3.668 3.668 3.716 -0.048 RESID 18 (I): CA 62.745 62.745 65.508 -2.763 RESID 18 (I): CB 35.663 35.663 37.804 -2.141 RESID 19 (A): N 121.744 121.744 122.938 -1.194 RESID 19 (A): HA 3.955 3.955 3.954 0.001 RESID 19 (A): CA 53.443 53.443 55.293 -1.850 RESID 19 (A): CB 15.274 15.274 18.052 -2.777 RESID 20 (V): N 115.918 115.918 118.506 -2.588 RESID 20 (V): HA 3.399 3.399 3.544 -0.145 RESID 20 (V): CA 64.329 64.329 66.806 -2.477 RESID 20 (V): CB 29.404 29.404 30.866 -1.462 RESID 21 (K): N 119.785 119.785 120.305 -0.520 RESID 21 (K): HA 3.921 3.921 3.915 0.006 RESID 21 (K): CA 57.442 57.442 60.147 -2.705 RESID 21 (K): CB 33.512 33.512 32.240 1.272 RESID 22 (E): N 118.955 118.955 118.347 0.608 RESID 22 (E): HA 4.069 4.069 4.126 -0.057 RESID 22 (E): CA 56.261 56.261 59.163 -2.902 RESID 22 (E): CB 26.096 26.096 29.455 -3.359 RESID 23 (A): N 122.253 122.253 121.123 1.130 RESID 23 (A): HA 4.101 4.101 4.280 -0.179 RESID 23 (A): CA 53.226 53.226 54.770 -1.544 RESID 23 (A): CB 15.509 15.509 18.857 -3.348 RESID 24 (K): N 116.889 116.889 115.092 1.797 RESID 24 (K): HA 4.019 4.019 4.376 -0.357 RESID 24 (K): CA 55.745 55.745 57.386 -1.641 RESID 24 (K): CB 29.185 29.185 33.127 -3.942 RESID 25 (K): N 117.772 117.772 118.091 -0.319 RESID 25 (K): HA 4.023 4.023 4.419 -0.396 RESID 25 (K): CA 56.340 56.340 57.418 -1.078 RESID 25 (K): CB 30.202 30.202 32.585 -2.383 RESID 26 (R): N 117.176 117.176 120.483 -3.307 RESID 26 (R): HA 4.057 4.057 4.156 -0.099 RESID 26 (R): CA 53.991 53.991 57.798 -3.807 RESID 26 (R): CB 28.034 28.034 30.405 -2.371 RESID 27 (Y): N 117.344 117.344 117.218 0.126 RESID 27 (Y): HA 5.082 5.082 4.944 0.138 RESID 27 (Y): CA 52.558 52.558 54.660 -2.102 RESID 27 (Y): CB 35.987 35.987 38.633 -2.646 RESID 28 (P): HA 4.749 4.749 4.304 0.445 RESID 28 (P): CA 62.393 62.393 64.967 -2.574 RESID 28 (P): CB 29.855 29.855 31.758 -1.903 RESID 29 (L): N 117.758 117.758 117.260 0.498 RESID 29 (L): HA 4.589 4.589 4.612 -0.023 RESID 29 (L): CA 51.574 51.574 54.491 -2.917 RESID 29 (L): CB 38.890 38.890 41.447 -2.557 RESID 30 (A): N 122.493 122.493 119.217 3.276 RESID 30 (A): HA 4.851 4.851 4.976 -0.125 RESID 30 (A): CA 48.855 48.855 50.874 -2.019 RESID 30 (A): CB 19.668 19.668 22.137 -2.469 RESID 31 (Q): N 118.936 118.936 118.497 0.439 RESID 31 (Q): HA 4.639 4.639 4.682 -0.043 RESID 31 (Q): CA 51.271 51.271 53.404 -2.133 RESID 31 (Q): CB 28.843 28.843 31.837 -2.994 RESID 32 (V): N 123.815 123.815 122.679 1.136 RESID 32 (V): HA 4.665 4.665 3.895 0.770 RESID 32 (V): CA 60.265 60.265 62.914 -2.649 RESID 32 (V): CB 28.878 28.878 31.764 -2.886 RESID 33 (L): N 128.709 128.709 125.836 2.873 RESID 33 (L): HA 4.242 4.242 4.772 -0.530 RESID 33 (L): CA 53.383 53.383 54.239 -0.856 RESID 33 (L): CB 41.123 41.123 42.250 -1.127 RESID 34 (F): N 114.779 114.779 118.965 -4.186 RESID 34 (F): HA 3.906 3.906 4.561 -0.655 RESID 34 (F): CA 53.915 53.915 57.168 -3.253 RESID 34 (F): CB 40.653 40.653 43.069 -2.416 RESID 35 (K): N 120.077 120.077 121.588 -1.511 RESID 35 (K): HA 5.238 5.238 4.660 0.578 RESID 35 (K): CA 52.297 52.297 55.502 -3.205 RESID 35 (K): CB 32.998 32.998 32.999 -0.001 RESID 36 (Q): N 119.491 119.491 122.796 -3.305 RESID 36 (Q): HA 5.236 5.236 4.942 0.294 RESID 36 (Q): CA 52.197 52.197 55.069 -2.872 RESID 36 (Q): CB 30.609 30.609 33.195 -2.586 RESID 37 (K): N 128.471 128.471 122.344 6.127 RESID 37 (K): HA 4.795 4.795 3.933 0.862 RESID 37 (K): CA 54.661 54.661 56.510 -1.849 RESID 37 (K): CB 31.273 31.273 33.016 -1.743 RESID 38 (V): N 125.112 125.112 110.512 14.600 RESID 38 (V): HA 4.337 4.337 4.517 -0.180 RESID 38 (V): CA 60.252 60.252 62.115 -1.863 RESID 38 (V): CB 30.720 30.720 33.356 -2.636 RESID 39 (W): N 123.085 123.085 121.964 1.121 RESID 39 (W): HA 4.849 4.849 4.777 0.072 RESID 39 (W): CA 54.206 54.206 57.769 -3.563 RESID 39 (W): CB 30.461 30.461 32.683 -2.222 RESID 40 (D): N 123.000 123.000 125.520 -2.520 RESID 40 (D): HA 5.128 5.128 4.646 0.482 RESID 40 (D): CA 51.105 51.105 54.147 -3.042 RESID 40 (D): CB 41.077 41.077 42.344 -1.267 RESID 41 (R): N 123.259 123.259 126.090 -2.831 RESID 41 (R): HA 4.548 4.548 4.358 0.190 RESID 41 (R): CA 52.623 52.623 55.071 -2.448 RESID 41 (R): CB 31.417 31.417 32.779 -1.362 RESID 42 (K): N 124.798 124.798 123.973 0.825 RESID 42 (K): HA 4.688 4.688 4.405 0.283 RESID 42 (K): CA 53.773 53.773 55.549 -1.776 RESID 42 (K): CB 31.787 31.787 34.296 -2.509 RESID 43 (R): N 124.461 124.461 122.124 2.337 RESID 43 (R): HA 4.649 4.649 4.491 0.158 RESID 43 (R): CA 52.179 52.179 55.920 -3.741 RESID 43 (R): CB 30.149 30.149 30.805 -0.656 RESID 44 (K): N 121.297 121.297 119.872 1.425 RESID 44 (K): HA 4.023 4.023 4.145 -0.122 RESID 44 (K): CA 56.636 56.636 58.576 -1.940 RESID 44 (K): CB 30.112 30.112 32.498 -2.386 RESID 45 (D): N 115.145 115.145 116.671 -1.526 RESID 45 (D): HA 4.750 4.750 4.714 0.036 RESID 45 (D): CA 51.100 51.100 53.781 -2.681 RESID 45 (D): CB 38.693 38.693 41.973 -3.280 RESID 46 (E): N 118.274 118.274 118.058 0.216 RESID 46 (E): HA 4.467 4.467 4.543 -0.076 RESID 46 (E): CA 53.722 53.722 55.159 -1.437 RESID 46 (E): CB 30.070 30.070 33.501 -3.431 RESID 47 (A): N 127.506 127.506 122.175 5.331 RESID 47 (A): HA 4.694 4.694 4.533 0.161 RESID 47 (A): CA 48.108 48.108 50.656 -2.547 RESID 47 (A): CB 18.842 18.842 21.977 -3.135 RESID 48 (V): N 118.088 118.088 119.760 -1.672 RESID 48 (V): HA 5.345 5.345 4.941 0.404 RESID 48 (V): CA 57.625 57.625 61.187 -3.562 RESID 48 (V): CB 33.496 33.496 35.587 -2.091 RESID 49 (K): N 124.725 124.725 126.173 -1.448 RESID 49 (K): HA 5.357 5.357 5.006 0.351 RESID 49 (K): CA 52.039 52.039 55.189 -3.150 RESID 50 (Q): N 121.028 121.028 122.071 -1.043 RESID 50 (Q): HA 4.986 4.986 4.932 0.054 RESID 50 (Q): CA 52.113 52.113 55.721 -3.608 RESID 50 (Q): CB 23.684 23.684 31.241 -7.557 RESID 51 (Y): N 124.549 124.549 118.276 6.273 RESID 51 (Y): HA 5.218 5.218 4.817 0.401 RESID 51 (Y): CA 54.550 54.550 57.883 -3.333 RESID 51 (Y): CB 40.280 40.280 42.539 -2.259 RESID 52 (H): N 121.301 121.301 119.996 1.305 RESID 52 (H): HA 5.219 5.219 5.192 0.027 RESID 52 (H): CA 51.708 51.708 55.102 -3.394 RESID 52 (H): CB 28.907 28.907 32.164 -3.257 RESID 53 (L): N 127.743 127.743 127.462 0.281 RESID 53 (L): HA 5.208 5.208 4.601 0.607 RESID 53 (L): CA 50.887 50.887 53.069 -2.182 RESID 53 (L): CB 42.084 42.084 44.508 -2.424 RESID 54 (T): N 117.996 117.996 121.098 -3.102 RESID 54 (T): HA 4.600 4.600 4.054 0.546 RESID 54 (T): CA 59.774 59.774 62.887 -3.113 RESID 54 (T): CB 67.153 67.153 68.843 -1.690 RESID 55 (L): N 129.329 129.329 127.169 2.160 RESID 55 (L): HA 5.074 5.074 4.721 0.353 RESID 55 (L): CA 50.769 50.769 53.534 -2.765 RESID 55 (L): CB 42.090 42.090 42.164 -0.075 RESID 56 (R): N 117.231 117.231 120.643 -3.412 RESID 56 (R): HA 5.357 5.357 5.099 0.258 RESID 56 (R): CA 51.875 51.875 54.666 -2.791 RESID 56 (R): CB 31.945 31.945 32.345 -0.400 RESID 57 (E): N 128.411 128.411 128.629 -0.218 RESID 57 (E): HA 4.691 4.691 4.537 0.154 RESID 57 (E): CA 52.864 52.864 57.564 -4.700 RESID 57 (E): CB 29.942 29.942 31.268 -1.326 RESID 58 (G): N 118.265 118.265 117.421 0.844 RESID 58 (G): CA 44.943 44.943 47.309 -2.366 RESID 59 (S): N 122.061 122.061 116.666 5.395 RESID 59 (S): HA 4.567 4.567 4.598 -0.031 RESID 59 (S): CA 55.730 55.730 58.077 -2.347 RESID 59 (S): CB 61.262 61.262 64.880 -3.618 RESID 60 (K): N 124.154 124.154 123.172 0.982 RESID 60 (K): HA 4.620 4.620 4.595 0.025 RESID 60 (K): CA 53.444 53.444 55.255 -1.810 RESID 60 (K): CB 32.144 32.144 35.242 -3.098 RESID 61 (E): N 125.701 125.701 124.974 0.727 RESID 61 (E): HA 5.514 5.514 5.409 0.105 RESID 61 (E): CA 52.106 52.106 55.121 -3.015 RESID 61 (E): CB 29.540 29.540 31.515 -1.975 RESID 62 (F): N 121.360 121.360 121.739 -0.379 RESID 62 (F): HA 5.046 5.046 4.972 0.074 RESID 62 (F): CA 53.363 53.363 55.311 -1.948 RESID 62 (F): CB 37.799 37.799 41.779 -3.980 RESID 63 (G): N 107.546 107.546 108.923 -1.377 RESID 63 (G): CA 41.632 41.632 43.940 -2.308 RESID 64 (V): N 115.031 115.031 117.267 -2.236 RESID 64 (V): HA 5.020 5.020 4.539 0.481 RESID 64 (V): CA 57.030 57.030 59.700 -2.670 RESID 64 (V): CB 34.152 34.152 35.282 -1.129 RESID 65 (F): N 122.208 122.208 119.656 2.552 RESID 65 (F): HA 5.632 5.632 5.549 0.083 RESID 65 (F): CA 54.000 54.000 56.221 -2.221 RESID 65 (F): CB 39.295 39.295 43.366 -4.071 RESID 66 (V): N 123.832 123.832 120.720 3.112 RESID 66 (V): HA 5.157 5.157 4.719 0.438 RESID 66 (V): CA 58.634 58.634 61.745 -3.111 RESID 66 (V): CB 32.312 32.312 34.305 -1.993 RESID 67 (T): N 125.293 125.293 126.065 -0.772 RESID 67 (T): CA 57.150 57.150 62.026 -4.876 RESID 67 (T): CB 67.050 67.050 69.850 -2.800 RESID 68 (I): N 128.624 128.624 127.673 0.951 RESID 68 (I): HA 4.863 4.863 4.491 0.372 RESID 68 (I): CA 58.233 58.233 60.550 -2.317 RESID 68 (I): CB 39.314 39.314 40.090 -0.776 RESID 69 (S): N 122.023 122.023 122.389 -0.366 RESID 69 (S): HA 5.804 5.804 5.326 0.478 RESID 69 (S): CA 53.530 53.530 57.791 -4.261 RESID 69 (S): CB 61.921 61.921 64.528 -2.607 RESID 70 (F): N 123.800 123.800 120.088 3.712 RESID 70 (F): HA 5.377 5.377 5.587 -0.210 RESID 70 (F): CA 53.143 53.143 56.024 -2.881 RESID 70 (F): CB 40.368 40.368 41.728 -1.360 RESID 71 (D): N 121.547 121.547 117.295 4.252 RESID 71 (D): HA 5.099 5.099 5.096 0.003 RESID 71 (D): CA 48.222 48.222 50.378 -2.156 RESID 71 (D): CB 40.845 40.845 42.709 -1.864 RESID 72 (P): HA 4.365 4.365 4.468 -0.103 RESID 72 (P): CA 61.599 61.599 64.391 -2.792 RESID 72 (P): CB 29.666 29.666 31.786 -2.120 RESID 73 (Y): N 118.085 118.085 117.626 0.459 RESID 73 (Y): HA 4.626 4.626 4.374 0.252 RESID 73 (Y): CA 57.330 57.330 60.175 -2.845 RESID 73 (Y): CB 35.580 35.580 38.536 -2.956 RESID 74 (S): N 113.942 113.942 110.268 3.674 RESID 74 (S): HA 4.506 4.506 4.643 -0.137 RESID 74 (S): CA 56.253 56.253 58.204 -1.951 RESID 74 (S): CB 62.670 62.670 64.585 -1.915 RESID 75 (Q): N 115.717 115.717 118.382 -2.665 RESID 75 (Q): HA 4.244 4.244 4.627 -0.383 RESID 75 (Q): CA 55.572 55.572 57.256 -1.684 RESID 75 (Q): CB 23.623 23.623 26.538 -2.915 RESID 76 (K): N 119.205 119.205 120.638 -1.433 RESID 76 (K): HA 4.444 4.444 4.396 0.048 RESID 76 (K): CA 54.013 54.013 55.417 -1.404 RESID 76 (K): CB 31.375 31.375 32.772 -1.397 RESID 77 (V): N 125.587 125.587 128.185 -2.598 RESID 77 (V): HA 4.004 4.004 4.009 -0.005 RESID 77 (V): CA 61.558 61.558 63.963 -2.405 RESID 77 (V): CB 30.401 30.401 31.879 -1.478 RESID 78 (N): N 126.604 126.604 126.643 -0.039 RESID 78 (N): HA 4.950 4.950 4.817 0.133 RESID 78 (N): CA 51.577 51.577 54.918 -3.341 RESID 78 (N): CB 37.361 37.361 39.522 -2.161 RESID 79 (K): N 118.463 118.463 117.506 0.957 RESID 79 (K): HA 4.618 4.618 4.631 -0.013 RESID 79 (K): CA 53.572 53.572 55.183 -1.611 RESID 79 (K): CB 33.529 33.529 36.995 -3.466 RESID 80 (I): N 123.294 123.294 119.950 3.344 RESID 80 (I): HA 5.071 5.071 4.908 0.163 RESID 80 (I): CA 57.696 57.696 60.444 -2.748 RESID 80 (I): CB 38.260 38.260 41.674 -3.414 RESID 81 (A): N 130.466 130.466 128.091 2.375 RESID 81 (A): HA 5.036 5.036 4.736 0.300 RESID 81 (A): CA 48.222 48.222 51.095 -2.873 RESID 81 (A): CB 20.074 20.074 22.431 -2.357 RESID 82 (I): N 122.249 122.249 119.341 2.908 RESID 82 (I): HA 5.242 5.242 4.843 0.399 RESID 82 (I): CA 57.675 57.675 59.656 -1.981 RESID 82 (I): CB 37.792 37.792 40.785 -2.993 RESID 83 (L): N 129.605 129.605 124.481 5.124 RESID 83 (L): HA 4.954 4.954 5.024 -0.070 RESID 83 (L): CA 51.332 51.332 53.907 -2.575 RESID 83 (L): CB 43.475 43.475 46.691 -3.216 RESID 84 (E): N 125.594 125.594 120.424 5.170 RESID 84 (E): HA 4.712 4.712 4.819 -0.107 RESID 84 (E): CA 54.390 54.390 55.350 -0.960 RESID 84 (E): CB 28.122 28.122 33.168 -5.046 RESID 85 (E): N 123.904 123.904 124.020 -0.116 RESID 85 (E): HA 4.429 4.429 4.622 -0.193 RESID 85 (E): CA 53.896 53.896 55.506 -1.610 RESID 85 (E): CB 28.642 28.642 32.006 -3.364 RESID 86 (Y): N 123.323 123.323 116.833 6.490 RESID 86 (Y): HA 4.721 4.721 5.142 -0.421 RESID 86 (Y): CA 53.909 53.909 56.958 -3.049 RESID 86 (Y): CB 36.596 36.596 40.361 -3.765 N HA C CA CB H RESID 3 (E): 3.567 -0.194 ----- 3.539 -0.726 ----- RESID 4 (T): 9.538 0.247 ----- -2.184 -3.180 ----- RESID 5 (P): ----- ----- ----- -2.844 -2.531 ----- RESID 6 (L): 0.892 -0.006 ----- -1.308 -0.088 ----- RESID 8 (T): 1.571 -0.089 ----- -1.257 -3.795 ----- RESID 9 (A): 0.418 0.194 ----- -3.158 -1.275 ----- RESID 10 (R): -3.919 -0.126 ----- -1.561 -4.023 ----- RESID 11 (H): -5.020 0.152 ----- -3.696 -3.676 ----- RESID 12 (M): -2.876 0.026 ----- -2.024 -3.938 ----- RESID 13 (S): 2.478 -0.141 ----- -3.267 -2.088 ----- RESID 14 (K): -2.750 -0.011 ----- -2.867 -2.429 ----- RESID 15 (W): 1.000 -0.253 ----- -1.298 -2.049 ----- RESID 16 (E): -0.592 -0.321 ----- -3.734 -1.307 ----- RESID 17 (E): -0.652 -0.093 ----- -2.381 -2.457 ----- RESID 18 (I): -0.043 -0.048 ----- -2.763 -2.141 ----- RESID 19 (A): -1.194 0.001 ----- -1.850 -2.777 ----- RESID 20 (V): -2.588 -0.145 ----- -2.477 -1.462 ----- RESID 21 (K): -0.520 0.006 ----- -2.705 1.272 ----- RESID 22 (E): 0.608 -0.057 ----- -2.902 -3.359 ----- RESID 23 (A): 1.130 -0.179 ----- -1.544 -3.348 ----- RESID 24 (K): 1.797 -0.357 ----- -1.641 -3.942 ----- RESID 25 (K): -0.319 -0.396 ----- -1.078 -2.383 ----- RESID 26 (R): -3.307 -0.099 ----- -3.807 -2.371 ----- RESID 27 (Y): 0.126 0.138 ----- -2.102 -2.646 ----- RESID 28 (P): ----- 0.445 ----- -2.574 -1.903 ----- RESID 29 (L): 0.498 -0.023 ----- -2.917 -2.557 ----- RESID 30 (A): 3.276 -0.125 ----- -2.019 -2.469 ----- RESID 31 (Q): 0.439 -0.043 ----- -2.133 -2.994 ----- RESID 32 (V): 1.136 0.770 ----- -2.649 -2.886 ----- RESID 33 (L): 2.873 -0.530 ----- -0.856 -1.127 ----- RESID 34 (F): -4.186 -0.655 ----- -3.253 -2.416 ----- RESID 35 (K): -1.511 0.578 ----- -3.205 -0.001 ----- RESID 36 (Q): -3.305 0.294 ----- -2.872 -2.586 ----- RESID 37 (K): 6.127 0.862 ----- -1.849 -1.743 ----- RESID 38 (V): 14.600 -0.180 ----- -1.863 -2.636 ----- RESID 39 (W): 1.121 0.072 ----- -3.563 -2.222 ----- RESID 40 (D): -2.520 0.482 ----- -3.042 -1.267 ----- RESID 41 (R): -2.831 0.190 ----- -2.448 -1.362 ----- RESID 42 (K): 0.825 0.283 ----- -1.776 -2.509 ----- RESID 43 (R): 2.337 0.158 ----- -3.741 -0.656 ----- RESID 44 (K): 1.425 -0.122 ----- -1.940 -2.386 ----- RESID 45 (D): -1.526 0.036 ----- -2.681 -3.280 ----- RESID 46 (E): 0.216 -0.076 ----- -1.437 -3.431 ----- RESID 47 (A): 5.331 0.161 ----- -2.547 -3.135 ----- RESID 48 (V): -1.672 0.404 ----- -3.562 -2.091 ----- RESID 49 (K): -1.448 0.351 ----- -3.150 ----- ----- RESID 50 (Q): -1.043 0.054 ----- -3.608 -7.557 ----- RESID 51 (Y): 6.273 0.401 ----- -3.333 -2.259 ----- RESID 52 (H): 1.305 0.027 ----- -3.394 -3.257 ----- RESID 53 (L): 0.281 0.607 ----- -2.182 -2.424 ----- RESID 54 (T): -3.102 0.546 ----- -3.113 -1.690 ----- RESID 55 (L): 2.160 0.353 ----- -2.765 -0.075 ----- RESID 56 (R): -3.412 0.258 ----- -2.791 -0.400 ----- RESID 57 (E): -0.218 0.154 ----- -4.700 -1.326 ----- RESID 58 (G): 0.844 ----- ----- -2.366 ----- ----- RESID 59 (S): 5.395 -0.031 ----- -2.347 -3.618 ----- RESID 60 (K): 0.982 0.025 ----- -1.810 -3.098 ----- RESID 61 (E): 0.727 0.105 ----- -3.015 -1.975 ----- RESID 62 (F): -0.379 0.074 ----- -1.948 -3.980 ----- RESID 63 (G): -1.377 ----- ----- -2.308 ----- ----- RESID 64 (V): -2.236 0.481 ----- -2.670 -1.129 ----- RESID 65 (F): 2.552 0.083 ----- -2.221 -4.071 ----- RESID 66 (V): 3.112 0.438 ----- -3.111 -1.993 ----- RESID 67 (T): -0.772 ----- ----- -4.876 -2.800 ----- RESID 68 (I): 0.951 0.372 ----- -2.317 -0.776 ----- RESID 69 (S): -0.366 0.478 ----- -4.261 -2.607 ----- RESID 70 (F): 3.712 -0.210 ----- -2.881 -1.360 ----- RESID 71 (D): 4.252 0.003 ----- -2.156 -1.864 ----- RESID 72 (P): ----- -0.103 ----- -2.792 -2.120 ----- RESID 73 (Y): 0.459 0.252 ----- -2.845 -2.956 ----- RESID 74 (S): 3.674 -0.137 ----- -1.951 -1.915 ----- RESID 75 (Q): -2.665 -0.383 ----- -1.684 -2.915 ----- RESID 76 (K): -1.433 0.048 ----- -1.404 -1.397 ----- RESID 77 (V): -2.598 -0.005 ----- -2.405 -1.478 ----- RESID 78 (N): -0.039 0.133 ----- -3.341 -2.161 ----- RESID 79 (K): 0.957 -0.013 ----- -1.611 -3.466 ----- RESID 80 (I): 3.344 0.163 ----- -2.748 -3.414 ----- RESID 81 (A): 2.375 0.300 ----- -2.873 -2.357 ----- RESID 82 (I): 2.908 0.399 ----- -1.981 -2.993 ----- RESID 83 (L): 5.124 -0.070 ----- -2.575 -3.216 ----- RESID 84 (E): 5.170 -0.107 ----- -0.960 -5.046 ----- RESID 85 (E): -0.116 -0.193 ----- -1.610 -3.364 ----- RESID 86 (Y): 6.490 -0.421 ----- -3.049 -3.765 ----- DATA CS_STAT_INFO N RMS: 3.267 ppm Count: 81 Average Difference: -0.786 +/- 3.191 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 79 Average Difference: -0.072 +/- 0.287 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.671 ppm Count: 84 Average Difference: 2.458 +/- 1.052 ppm DATA CS_STAT_INFO CB RMS: 2.719 ppm Count: 81 Average Difference: 2.422 +/- 1.242 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 26: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.598 120.598 120.773 -0.175 RESID 2 (E): CA 53.965 53.965 56.376 -2.411 RESID 2 (E): CB 27.978 27.978 31.580 -3.602 RESID 3 (E): N 120.984 120.984 120.162 0.822 RESID 3 (E): HA 4.198 4.198 4.272 -0.074 RESID 3 (E): CA 60.035 60.035 57.268 2.767 RESID 3 (E): CB 30.268 30.268 29.890 0.379 RESID 4 (T): N 117.936 117.936 108.709 9.227 RESID 4 (T): HA 4.665 4.665 4.648 0.017 RESID 4 (T): CA 57.307 57.307 58.830 -1.523 RESID 4 (T): CB 67.215 67.215 70.996 -3.781 RESID 5 (P): CA 60.740 60.740 62.866 -2.126 RESID 5 (P): CB 29.700 29.700 29.927 -0.227 RESID 6 (L): N 122.097 122.097 121.092 1.005 RESID 6 (L): HA 4.381 4.381 4.760 -0.379 RESID 6 (L): CA 53.015 53.015 54.294 -1.279 RESID 6 (L): CB 40.054 40.054 41.665 -1.611 RESID 8 (T): N 116.987 116.987 114.574 2.413 RESID 8 (T): HA 4.348 4.348 4.428 -0.080 RESID 8 (T): CA 59.340 59.340 61.615 -2.275 RESID 8 (T): CB 67.234 67.234 71.208 -3.974 RESID 9 (A): N 125.944 125.944 129.461 -3.517 RESID 9 (A): HA 4.374 4.374 4.325 0.049 RESID 9 (A): CA 50.009 50.009 51.996 -1.987 RESID 9 (A): CB 16.807 16.807 17.606 -0.799 RESID 10 (R): N 119.637 119.637 120.233 -0.596 RESID 10 (R): HA 4.323 4.323 4.509 -0.186 RESID 10 (R): CA 53.532 53.532 55.515 -1.983 RESID 10 (R): CB 28.492 28.492 30.190 -1.698 RESID 11 (H): N 119.667 119.667 121.543 -1.876 RESID 11 (H): HA 4.717 4.717 4.209 0.508 RESID 11 (H): CA 52.790 52.790 56.398 -3.608 RESID 11 (H): CB 27.033 27.033 30.317 -3.284 RESID 12 (M): N 122.280 122.280 118.146 4.134 RESID 12 (M): HA 4.543 4.543 4.863 -0.320 RESID 12 (M): CA 53.058 53.058 54.205 -1.147 RESID 12 (M): CB 29.647 29.647 36.944 -7.297 RESID 13 (S): N 118.363 118.363 116.122 2.241 RESID 13 (S): HA 4.515 4.515 4.545 -0.030 RESID 13 (S): CA 55.083 55.083 58.035 -2.952 RESID 13 (S): CB 62.243 62.243 64.577 -2.334 RESID 14 (K): N 123.039 123.039 123.172 -0.133 RESID 14 (K): HA 3.926 3.926 3.856 0.070 RESID 14 (K): CA 55.880 55.880 58.457 -2.577 RESID 14 (K): CB 29.495 29.495 31.979 -2.484 RESID 15 (W): N 118.585 118.585 115.984 2.601 RESID 15 (W): HA 4.379 4.379 4.863 -0.484 RESID 15 (W): CA 55.569 55.569 56.897 -1.328 RESID 15 (W): CB 27.426 27.426 30.666 -3.240 RESID 16 (E): N 119.418 119.418 121.335 -1.917 RESID 16 (E): HA 2.976 2.976 3.231 -0.255 RESID 16 (E): CA 56.540 56.540 60.335 -3.795 RESID 16 (E): CB 27.787 27.787 29.379 -1.592 RESID 17 (E): N 117.377 117.377 117.791 -0.414 RESID 17 (E): HA 3.910 3.910 4.015 -0.105 RESID 17 (E): CA 56.898 56.898 59.479 -2.581 RESID 17 (E): CB 26.853 26.853 29.349 -2.496 RESID 18 (I): N 119.807 119.807 120.254 -0.447 RESID 18 (I): HA 3.668 3.668 3.667 0.001 RESID 18 (I): CA 62.745 62.745 65.155 -2.410 RESID 18 (I): CB 35.663 35.663 37.673 -2.010 RESID 19 (A): N 121.744 121.744 122.694 -0.950 RESID 19 (A): HA 3.955 3.955 3.951 0.004 RESID 19 (A): CA 53.443 53.443 55.244 -1.801 RESID 19 (A): CB 15.274 15.274 18.053 -2.780 RESID 20 (V): N 115.918 115.918 118.310 -2.392 RESID 20 (V): HA 3.399 3.399 3.497 -0.098 RESID 20 (V): CA 64.329 64.329 67.170 -2.841 RESID 20 (V): CB 29.404 29.404 31.337 -1.933 RESID 21 (K): N 119.785 119.785 120.058 -0.273 RESID 21 (K): HA 3.921 3.921 3.917 0.004 RESID 21 (K): CA 57.442 57.442 60.177 -2.735 RESID 21 (K): CB 33.512 33.512 32.112 1.400 RESID 22 (E): N 118.955 118.955 119.131 -0.176 RESID 22 (E): HA 4.069 4.069 4.053 0.016 RESID 22 (E): CA 56.261 56.261 59.588 -3.327 RESID 22 (E): CB 26.096 26.096 29.548 -3.452 RESID 23 (A): N 122.253 122.253 118.634 3.619 RESID 23 (A): HA 4.101 4.101 4.287 -0.186 RESID 23 (A): CA 53.226 53.226 54.442 -1.216 RESID 23 (A): CB 15.509 15.509 18.745 -3.236 RESID 24 (K): N 116.889 116.889 116.233 0.656 RESID 24 (K): HA 4.019 4.019 4.350 -0.331 RESID 24 (K): CA 55.745 55.745 58.289 -2.545 RESID 24 (K): CB 29.185 29.185 33.518 -4.333 RESID 25 (K): N 117.772 117.772 121.210 -3.438 RESID 25 (K): HA 4.023 4.023 4.182 -0.159 RESID 25 (K): CA 56.340 56.340 58.730 -2.390 RESID 25 (K): CB 30.202 30.202 32.025 -1.823 RESID 26 (R): N 117.176 117.176 119.253 -2.077 RESID 26 (R): HA 4.057 4.057 4.111 -0.054 RESID 26 (R): CA 53.991 53.991 57.242 -3.251 RESID 26 (R): CB 28.034 28.034 30.624 -2.590 RESID 27 (Y): N 117.344 117.344 118.652 -1.308 RESID 27 (Y): HA 5.082 5.082 4.935 0.147 RESID 27 (Y): CA 52.558 52.558 55.472 -2.914 RESID 27 (Y): CB 35.987 35.987 39.013 -3.026 RESID 28 (P): HA 4.749 4.749 4.327 0.422 RESID 28 (P): CA 62.393 62.393 64.840 -2.447 RESID 28 (P): CB 29.855 29.855 32.001 -2.146 RESID 29 (L): N 117.758 117.758 117.056 0.702 RESID 29 (L): HA 4.589 4.589 4.483 0.106 RESID 29 (L): CA 51.574 51.574 54.813 -3.239 RESID 29 (L): CB 38.890 38.890 41.265 -2.375 RESID 30 (A): N 122.493 122.493 118.413 4.080 RESID 30 (A): HA 4.851 4.851 4.748 0.103 RESID 30 (A): CA 48.855 48.855 50.755 -1.900 RESID 30 (A): CB 19.668 19.668 21.959 -2.291 RESID 31 (Q): N 118.936 118.936 118.266 0.670 RESID 31 (Q): HA 4.639 4.639 4.724 -0.085 RESID 31 (Q): CA 51.271 51.271 54.215 -2.945 RESID 31 (Q): CB 28.843 28.843 32.438 -3.595 RESID 32 (V): N 123.815 123.815 124.479 -0.664 RESID 32 (V): HA 4.665 4.665 3.894 0.771 RESID 32 (V): CA 60.265 60.265 62.837 -2.572 RESID 32 (V): CB 28.878 28.878 31.389 -2.511 RESID 33 (L): N 128.709 128.709 126.597 2.112 RESID 33 (L): HA 4.242 4.242 4.468 -0.226 RESID 33 (L): CA 53.383 53.383 54.994 -1.611 RESID 33 (L): CB 41.123 41.123 42.226 -1.103 RESID 34 (F): N 114.779 114.779 118.513 -3.734 RESID 34 (F): HA 3.906 3.906 4.247 -0.341 RESID 34 (F): CA 53.915 53.915 59.151 -5.236 RESID 34 (F): CB 40.653 40.653 40.227 0.425 RESID 35 (K): N 120.077 120.077 121.855 -1.778 RESID 35 (K): HA 5.238 5.238 4.463 0.775 RESID 35 (K): CA 52.297 52.297 56.336 -4.039 RESID 35 (K): CB 32.998 32.998 33.761 -0.763 RESID 36 (Q): N 119.491 119.491 124.921 -5.430 RESID 36 (Q): HA 5.236 5.236 4.693 0.543 RESID 36 (Q): CA 52.197 52.197 55.209 -3.012 RESID 36 (Q): CB 30.609 30.609 33.337 -2.728 RESID 37 (K): N 128.471 128.471 121.628 6.843 RESID 37 (K): HA 4.795 4.795 4.534 0.261 RESID 37 (K): CA 54.661 54.661 54.997 -0.336 RESID 37 (K): CB 31.273 31.273 34.475 -3.203 RESID 38 (V): N 125.112 125.112 118.612 6.500 RESID 38 (V): HA 4.337 4.337 4.407 -0.070 RESID 38 (V): CA 60.252 60.252 62.481 -2.229 RESID 38 (V): CB 30.720 30.720 33.924 -3.204 RESID 39 (W): N 123.085 123.085 120.709 2.376 RESID 39 (W): HA 4.849 4.849 4.773 0.076 RESID 39 (W): CA 54.206 54.206 57.773 -3.567 RESID 39 (W): CB 30.461 30.461 32.173 -1.712 RESID 40 (D): N 123.000 123.000 121.680 1.320 RESID 40 (D): HA 5.128 5.128 4.764 0.364 RESID 40 (D): CA 51.105 51.105 53.793 -2.688 RESID 40 (D): CB 41.077 41.077 41.171 -0.094 RESID 41 (R): N 123.259 123.259 120.546 2.713 RESID 41 (R): HA 4.548 4.548 4.079 0.469 RESID 41 (R): CA 52.623 52.623 56.993 -4.370 RESID 41 (R): CB 31.417 31.417 30.594 0.823 RESID 42 (K): N 124.798 124.798 119.370 5.428 RESID 42 (K): HA 4.688 4.688 4.425 0.263 RESID 42 (K): CA 53.773 53.773 54.500 -0.727 RESID 42 (K): CB 31.787 31.787 34.263 -2.476 RESID 43 (R): N 124.461 124.461 121.086 3.375 RESID 43 (R): HA 4.649 4.649 4.506 0.143 RESID 43 (R): CA 52.179 52.179 54.993 -2.814 RESID 43 (R): CB 30.149 30.149 30.281 -0.132 RESID 44 (K): N 121.297 121.297 120.138 1.159 RESID 44 (K): HA 4.023 4.023 4.140 -0.117 RESID 44 (K): CA 56.636 56.636 58.452 -1.816 RESID 44 (K): CB 30.112 30.112 32.422 -2.310 RESID 45 (D): N 115.145 115.145 117.518 -2.373 RESID 45 (D): HA 4.750 4.750 4.759 -0.009 RESID 45 (D): CA 51.100 51.100 54.600 -3.500 RESID 45 (D): CB 38.693 38.693 41.168 -2.475 RESID 46 (E): N 118.274 118.274 115.973 2.301 RESID 46 (E): HA 4.467 4.467 4.527 -0.060 RESID 46 (E): CA 53.722 53.722 55.531 -1.809 RESID 46 (E): CB 30.070 30.070 33.447 -3.377 RESID 47 (A): N 127.506 127.506 122.967 4.539 RESID 47 (A): HA 4.694 4.694 4.648 0.046 RESID 47 (A): CA 48.108 48.108 50.275 -2.167 RESID 47 (A): CB 18.842 18.842 22.436 -3.594 RESID 48 (V): N 118.088 118.088 113.366 4.722 RESID 48 (V): HA 5.345 5.345 5.150 0.195 RESID 48 (V): CA 57.625 57.625 60.252 -2.627 RESID 48 (V): CB 33.496 33.496 35.026 -1.530 RESID 49 (K): N 124.725 124.725 124.985 -0.260 RESID 49 (K): HA 5.357 5.357 4.683 0.674 RESID 49 (K): CA 52.039 52.039 55.065 -3.026 RESID 50 (Q): N 121.028 121.028 121.125 -0.097 RESID 50 (Q): HA 4.986 4.986 4.531 0.455 RESID 50 (Q): CA 52.113 52.113 56.378 -4.265 RESID 50 (Q): CB 23.684 23.684 30.213 -6.529 RESID 51 (Y): N 124.549 124.549 119.730 4.819 RESID 51 (Y): HA 5.218 5.218 4.769 0.449 RESID 51 (Y): CA 54.550 54.550 57.300 -2.751 RESID 51 (Y): CB 40.280 40.280 42.558 -2.278 RESID 52 (H): N 121.301 121.301 121.091 0.210 RESID 52 (H): HA 5.219 5.219 5.401 -0.182 RESID 52 (H): CA 51.708 51.708 53.635 -1.927 RESID 52 (H): CB 28.907 28.907 32.146 -3.239 RESID 53 (L): N 127.743 127.743 126.276 1.467 RESID 53 (L): HA 5.208 5.208 4.711 0.497 RESID 53 (L): CA 50.887 50.887 53.069 -2.182 RESID 53 (L): CB 42.084 42.084 44.995 -2.912 RESID 54 (T): N 117.996 117.996 116.143 1.853 RESID 54 (T): HA 4.600 4.600 4.497 0.103 RESID 54 (T): CA 59.774 59.774 61.676 -1.902 RESID 54 (T): CB 67.153 67.153 68.771 -1.618 RESID 55 (L): N 129.329 129.329 127.198 2.131 RESID 55 (L): HA 5.074 5.074 4.809 0.265 RESID 55 (L): CA 50.769 50.769 54.375 -3.606 RESID 55 (L): CB 42.090 42.090 42.955 -0.865 RESID 56 (R): N 117.231 117.231 120.664 -3.433 RESID 56 (R): HA 5.357 5.357 4.985 0.372 RESID 56 (R): CA 51.875 51.875 54.696 -2.821 RESID 56 (R): CB 31.945 31.945 33.294 -1.349 RESID 57 (E): N 128.411 128.411 129.318 -0.907 RESID 57 (E): HA 4.691 4.691 4.729 -0.038 RESID 57 (E): CA 52.864 52.864 55.013 -2.149 RESID 57 (E): CB 29.942 29.942 30.761 -0.819 RESID 58 (G): N 118.265 118.265 118.040 0.225 RESID 58 (G): CA 44.943 44.943 47.266 -2.323 RESID 59 (S): N 122.061 122.061 119.295 2.766 RESID 59 (S): HA 4.567 4.567 4.407 0.160 RESID 59 (S): CA 55.730 55.730 59.107 -3.377 RESID 59 (S): CB 61.262 61.262 63.456 -2.195 RESID 60 (K): N 124.154 124.154 121.980 2.174 RESID 60 (K): HA 4.620 4.620 4.602 0.018 RESID 60 (K): CA 53.444 53.444 55.810 -2.366 RESID 60 (K): CB 32.144 32.144 35.309 -3.165 RESID 61 (E): N 125.701 125.701 122.779 2.922 RESID 61 (E): HA 5.514 5.514 5.461 0.053 RESID 61 (E): CA 52.106 52.106 55.179 -3.073 RESID 61 (E): CB 29.540 29.540 32.837 -3.297 RESID 62 (F): N 121.360 121.360 118.425 2.935 RESID 62 (F): HA 5.046 5.046 4.958 0.088 RESID 62 (F): CA 53.363 53.363 56.110 -2.747 RESID 62 (F): CB 37.799 37.799 41.424 -3.625 RESID 63 (G): N 107.546 107.546 106.133 1.413 RESID 63 (G): CA 41.632 41.632 43.483 -1.851 RESID 64 (V): N 115.031 115.031 115.731 -0.700 RESID 64 (V): HA 5.020 5.020 4.473 0.547 RESID 64 (V): CA 57.030 57.030 59.208 -2.178 RESID 64 (V): CB 34.152 34.152 35.264 -1.112 RESID 65 (F): N 122.208 122.208 121.106 1.102 RESID 65 (F): HA 5.632 5.632 5.248 0.384 RESID 65 (F): CA 54.000 54.000 56.298 -2.298 RESID 65 (F): CB 39.295 39.295 40.016 -0.721 RESID 66 (V): N 123.832 123.832 124.101 -0.269 RESID 66 (V): HA 5.157 5.157 4.089 1.068 RESID 66 (V): CA 58.634 58.634 63.563 -4.929 RESID 66 (V): CB 32.312 32.312 32.311 0.001 RESID 67 (T): N 125.293 125.293 122.409 2.884 RESID 67 (T): CA 57.150 57.150 61.906 -4.756 RESID 67 (T): CB 67.050 67.050 70.851 -3.801 RESID 68 (I): N 128.624 128.624 127.376 1.248 RESID 68 (I): HA 4.863 4.863 4.401 0.462 RESID 68 (I): CA 58.233 58.233 60.723 -2.490 RESID 68 (I): CB 39.314 39.314 41.565 -2.251 RESID 69 (S): N 122.023 122.023 122.171 -0.148 RESID 69 (S): HA 5.804 5.804 5.532 0.272 RESID 69 (S): CA 53.530 53.530 57.292 -3.762 RESID 69 (S): CB 61.921 61.921 65.237 -3.316 RESID 70 (F): N 123.800 123.800 120.836 2.964 RESID 70 (F): HA 5.377 5.377 5.495 -0.118 RESID 70 (F): CA 53.143 53.143 56.014 -2.871 RESID 70 (F): CB 40.368 40.368 41.289 -0.921 RESID 71 (D): N 121.547 121.547 120.366 1.181 RESID 71 (D): HA 5.099 5.099 5.214 -0.115 RESID 71 (D): CA 48.222 48.222 51.234 -3.013 RESID 71 (D): CB 40.845 40.845 42.499 -1.654 RESID 72 (P): HA 4.365 4.365 4.469 -0.104 RESID 72 (P): CA 61.599 61.599 64.688 -3.089 RESID 72 (P): CB 29.666 29.666 31.968 -2.301 RESID 73 (Y): N 118.085 118.085 119.683 -1.598 RESID 73 (Y): HA 4.626 4.626 4.275 0.351 RESID 73 (Y): CA 57.330 57.330 60.187 -2.857 RESID 73 (Y): CB 35.580 35.580 38.002 -2.422 RESID 74 (S): N 113.942 113.942 111.568 2.374 RESID 74 (S): HA 4.506 4.506 4.660 -0.154 RESID 74 (S): CA 56.253 56.253 58.298 -2.045 RESID 74 (S): CB 62.670 62.670 63.816 -1.147 RESID 75 (Q): N 115.717 115.717 118.850 -3.133 RESID 75 (Q): HA 4.244 4.244 4.537 -0.293 RESID 75 (Q): CA 55.572 55.572 57.129 -1.557 RESID 75 (Q): CB 23.623 23.623 27.202 -3.579 RESID 76 (K): N 119.205 119.205 118.931 0.274 RESID 76 (K): HA 4.444 4.444 4.275 0.169 RESID 76 (K): CA 54.013 54.013 56.416 -2.402 RESID 76 (K): CB 31.375 31.375 32.825 -1.450 RESID 77 (V): N 125.587 125.587 127.359 -1.772 RESID 77 (V): HA 4.004 4.004 4.049 -0.045 RESID 77 (V): CA 61.558 61.558 63.625 -2.067 RESID 77 (V): CB 30.401 30.401 31.203 -0.802 RESID 78 (N): N 126.604 126.604 127.446 -0.842 RESID 78 (N): HA 4.950 4.950 4.616 0.334 RESID 78 (N): CA 51.577 51.577 54.763 -3.186 RESID 78 (N): CB 37.361 37.361 39.255 -1.895 RESID 79 (K): N 118.463 118.463 117.516 0.947 RESID 79 (K): HA 4.618 4.618 4.686 -0.068 RESID 79 (K): CA 53.572 53.572 55.907 -2.335 RESID 79 (K): CB 33.529 33.529 36.910 -3.381 RESID 80 (I): N 123.294 123.294 119.486 3.808 RESID 80 (I): HA 5.071 5.071 4.712 0.359 RESID 80 (I): CA 57.696 57.696 59.896 -2.200 RESID 80 (I): CB 38.260 38.260 41.404 -3.144 RESID 81 (A): N 130.466 130.466 126.708 3.758 RESID 81 (A): HA 5.036 5.036 4.788 0.248 RESID 81 (A): CA 48.222 48.222 50.985 -2.763 RESID 81 (A): CB 20.074 20.074 22.509 -2.435 RESID 82 (I): N 122.249 122.249 118.772 3.477 RESID 82 (I): HA 5.242 5.242 4.488 0.754 RESID 82 (I): CA 57.675 57.675 59.973 -2.298 RESID 82 (I): CB 37.792 37.792 40.956 -3.164 RESID 83 (L): N 129.605 129.605 128.030 1.575 RESID 83 (L): HA 4.954 4.954 5.036 -0.082 RESID 83 (L): CA 51.332 51.332 53.640 -2.308 RESID 83 (L): CB 43.475 43.475 45.977 -2.502 RESID 84 (E): N 125.594 125.594 120.109 5.485 RESID 84 (E): HA 4.712 4.712 4.696 0.016 RESID 84 (E): CA 54.390 54.390 55.221 -0.831 RESID 84 (E): CB 28.122 28.122 32.895 -4.773 RESID 85 (E): N 123.904 123.904 126.056 -2.152 RESID 85 (E): HA 4.429 4.429 4.402 0.027 RESID 85 (E): CA 53.896 53.896 57.327 -3.431 RESID 85 (E): CB 28.642 28.642 30.711 -2.069 RESID 86 (Y): N 123.323 123.323 118.588 4.735 RESID 86 (Y): HA 4.721 4.721 4.664 0.057 RESID 86 (Y): CA 53.909 53.909 57.433 -3.524 RESID 86 (Y): CB 36.596 36.596 39.298 -2.703 N HA C CA CB H RESID 3 (E): 0.822 -0.074 ----- 2.767 0.379 ----- RESID 4 (T): 9.227 0.017 ----- -1.523 -3.781 ----- RESID 5 (P): ----- ----- ----- -2.126 -0.227 ----- RESID 6 (L): 1.005 -0.379 ----- -1.279 -1.611 ----- RESID 8 (T): 2.413 -0.080 ----- -2.275 -3.974 ----- RESID 9 (A): -3.517 0.049 ----- -1.987 -0.799 ----- RESID 10 (R): -0.596 -0.186 ----- -1.983 -1.698 ----- RESID 11 (H): -1.876 0.508 ----- -3.608 -3.284 ----- RESID 12 (M): 4.134 -0.320 ----- -1.147 -7.297 ----- RESID 13 (S): 2.241 -0.030 ----- -2.952 -2.334 ----- RESID 14 (K): -0.133 0.070 ----- -2.577 -2.484 ----- RESID 15 (W): 2.601 -0.484 ----- -1.328 -3.240 ----- RESID 16 (E): -1.917 -0.255 ----- -3.795 -1.592 ----- RESID 17 (E): -0.414 -0.105 ----- -2.581 -2.496 ----- RESID 18 (I): -0.447 0.001 ----- -2.410 -2.010 ----- RESID 19 (A): -0.950 0.004 ----- -1.801 -2.780 ----- RESID 20 (V): -2.392 -0.098 ----- -2.841 -1.933 ----- RESID 21 (K): -0.273 0.004 ----- -2.735 1.400 ----- RESID 22 (E): -0.176 0.016 ----- -3.327 -3.452 ----- RESID 23 (A): 3.619 -0.186 ----- -1.216 -3.236 ----- RESID 24 (K): 0.656 -0.331 ----- -2.545 -4.333 ----- RESID 25 (K): -3.438 -0.159 ----- -2.390 -1.823 ----- RESID 26 (R): -2.077 -0.054 ----- -3.251 -2.590 ----- RESID 27 (Y): -1.308 0.147 ----- -2.914 -3.026 ----- RESID 28 (P): ----- 0.422 ----- -2.447 -2.146 ----- RESID 29 (L): 0.702 0.106 ----- -3.239 -2.375 ----- RESID 30 (A): 4.080 0.103 ----- -1.900 -2.291 ----- RESID 31 (Q): 0.670 -0.085 ----- -2.945 -3.595 ----- RESID 32 (V): -0.664 0.771 ----- -2.572 -2.511 ----- RESID 33 (L): 2.112 -0.226 ----- -1.611 -1.103 ----- RESID 34 (F): -3.734 -0.341 ----- -5.236 0.425 ----- RESID 35 (K): -1.778 0.775 ----- -4.039 -0.763 ----- RESID 36 (Q): -5.430 0.543 ----- -3.012 -2.728 ----- RESID 37 (K): 6.843 0.261 ----- -0.336 -3.203 ----- RESID 38 (V): 6.500 -0.070 ----- -2.229 -3.204 ----- RESID 39 (W): 2.376 0.076 ----- -3.567 -1.712 ----- RESID 40 (D): 1.320 0.364 ----- -2.688 -0.094 ----- RESID 41 (R): 2.713 0.469 ----- -4.370 0.823 ----- RESID 42 (K): 5.428 0.263 ----- -0.727 -2.476 ----- RESID 43 (R): 3.375 0.143 ----- -2.814 -0.132 ----- RESID 44 (K): 1.159 -0.117 ----- -1.816 -2.310 ----- RESID 45 (D): -2.373 -0.009 ----- -3.500 -2.475 ----- RESID 46 (E): 2.301 -0.060 ----- -1.809 -3.377 ----- RESID 47 (A): 4.539 0.046 ----- -2.167 -3.594 ----- RESID 48 (V): 4.722 0.195 ----- -2.627 -1.530 ----- RESID 49 (K): -0.260 0.674 ----- -3.026 ----- ----- RESID 50 (Q): -0.097 0.455 ----- -4.265 -6.529 ----- RESID 51 (Y): 4.819 0.449 ----- -2.751 -2.278 ----- RESID 52 (H): 0.210 -0.182 ----- -1.927 -3.239 ----- RESID 53 (L): 1.467 0.497 ----- -2.182 -2.912 ----- RESID 54 (T): 1.853 0.103 ----- -1.902 -1.618 ----- RESID 55 (L): 2.131 0.265 ----- -3.606 -0.865 ----- RESID 56 (R): -3.433 0.372 ----- -2.821 -1.349 ----- RESID 57 (E): -0.907 -0.038 ----- -2.149 -0.819 ----- RESID 58 (G): 0.225 ----- ----- -2.323 ----- ----- RESID 59 (S): 2.766 0.160 ----- -3.377 -2.195 ----- RESID 60 (K): 2.174 0.018 ----- -2.366 -3.165 ----- RESID 61 (E): 2.922 0.053 ----- -3.073 -3.297 ----- RESID 62 (F): 2.935 0.088 ----- -2.747 -3.625 ----- RESID 63 (G): 1.413 ----- ----- -1.851 ----- ----- RESID 64 (V): -0.700 0.547 ----- -2.178 -1.112 ----- RESID 65 (F): 1.102 0.384 ----- -2.298 -0.721 ----- RESID 66 (V): -0.269 1.068 ----- -4.929 0.001 ----- RESID 67 (T): 2.884 ----- ----- -4.756 -3.801 ----- RESID 68 (I): 1.248 0.462 ----- -2.490 -2.251 ----- RESID 69 (S): -0.148 0.272 ----- -3.762 -3.316 ----- RESID 70 (F): 2.964 -0.118 ----- -2.871 -0.921 ----- RESID 71 (D): 1.181 -0.115 ----- -3.013 -1.654 ----- RESID 72 (P): ----- -0.104 ----- -3.089 -2.301 ----- RESID 73 (Y): -1.598 0.351 ----- -2.857 -2.422 ----- RESID 74 (S): 2.374 -0.154 ----- -2.045 -1.147 ----- RESID 75 (Q): -3.133 -0.293 ----- -1.557 -3.579 ----- RESID 76 (K): 0.274 0.169 ----- -2.402 -1.450 ----- RESID 77 (V): -1.772 -0.045 ----- -2.067 -0.802 ----- RESID 78 (N): -0.842 0.334 ----- -3.186 -1.895 ----- RESID 79 (K): 0.947 -0.068 ----- -2.335 -3.381 ----- RESID 80 (I): 3.808 0.359 ----- -2.200 -3.144 ----- RESID 81 (A): 3.758 0.248 ----- -2.763 -2.435 ----- RESID 82 (I): 3.477 0.754 ----- -2.298 -3.164 ----- RESID 83 (L): 1.575 -0.082 ----- -2.308 -2.502 ----- RESID 84 (E): 5.485 0.016 ----- -0.831 -4.773 ----- RESID 85 (E): -2.152 0.027 ----- -3.431 -2.069 ----- RESID 86 (Y): 4.735 0.057 ----- -3.524 -2.703 ----- DATA CS_STAT_INFO N RMS: 2.879 ppm Count: 81 Average Difference: -1.053 +/- 2.697 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 79 Average Difference: -0.110 +/- 0.300 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.755 ppm Count: 84 Average Difference: 2.541 +/- 1.071 ppm DATA CS_STAT_INFO CB RMS: 2.702 ppm Count: 81 Average Difference: 2.292 +/- 1.441 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 27: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.598 120.598 122.159 -1.561 RESID 2 (E): CA 53.965 53.965 56.629 -2.663 RESID 2 (E): CB 27.978 27.978 29.965 -1.987 RESID 3 (E): N 120.984 120.984 123.728 -2.744 RESID 3 (E): HA 4.198 4.198 4.332 -0.134 RESID 3 (E): CA 60.035 60.035 57.384 2.651 RESID 3 (E): CB 30.268 30.268 30.456 -0.188 RESID 4 (T): N 117.936 117.936 111.404 6.532 RESID 4 (T): HA 4.665 4.665 4.547 0.118 RESID 4 (T): CA 57.307 57.307 58.594 -1.287 RESID 4 (T): CB 67.215 67.215 70.245 -3.030 RESID 5 (P): CA 60.740 60.740 63.374 -2.634 RESID 5 (P): CB 29.700 29.700 30.716 -1.016 RESID 6 (L): N 122.097 122.097 125.040 -2.943 RESID 6 (L): HA 4.381 4.381 4.800 -0.419 RESID 6 (L): CA 53.015 53.015 54.074 -1.059 RESID 6 (L): CB 40.054 40.054 44.031 -3.977 RESID 8 (T): N 116.987 116.987 109.457 7.530 RESID 8 (T): HA 4.348 4.348 4.423 -0.075 RESID 8 (T): CA 59.340 59.340 62.075 -2.735 RESID 8 (T): CB 67.234 67.234 69.081 -1.847 RESID 9 (A): N 125.944 125.944 122.885 3.059 RESID 9 (A): HA 4.374 4.374 4.485 -0.111 RESID 9 (A): CA 50.009 50.009 52.596 -2.587 RESID 9 (A): CB 16.807 16.807 19.477 -2.670 RESID 10 (R): N 119.637 119.637 120.764 -1.127 RESID 10 (R): HA 4.323 4.323 4.214 0.109 RESID 10 (R): CA 53.532 53.532 56.522 -2.990 RESID 10 (R): CB 28.492 28.492 29.244 -0.752 RESID 11 (H): N 119.667 119.667 116.268 3.399 RESID 11 (H): HA 4.717 4.717 4.761 -0.044 RESID 11 (H): CA 52.790 52.790 55.116 -2.326 RESID 11 (H): CB 27.033 27.033 30.779 -3.746 RESID 12 (M): N 122.280 122.280 120.754 1.526 RESID 12 (M): HA 4.543 4.543 4.802 -0.259 RESID 12 (M): CA 53.058 53.058 54.656 -1.598 RESID 12 (M): CB 29.647 29.647 35.948 -6.301 RESID 13 (S): N 118.363 118.363 114.692 3.671 RESID 13 (S): HA 4.515 4.515 4.789 -0.274 RESID 13 (S): CA 55.083 55.083 57.436 -2.353 RESID 13 (S): CB 62.243 62.243 64.944 -2.701 RESID 14 (K): N 123.039 123.039 122.654 0.385 RESID 14 (K): HA 3.926 3.926 3.873 0.053 RESID 14 (K): CA 55.880 55.880 58.372 -2.492 RESID 14 (K): CB 29.495 29.495 31.912 -2.417 RESID 15 (W): N 118.585 118.585 118.505 0.080 RESID 15 (W): HA 4.379 4.379 4.636 -0.257 RESID 15 (W): CA 55.569 55.569 57.935 -2.366 RESID 15 (W): CB 27.426 27.426 29.828 -2.402 RESID 16 (E): N 119.418 119.418 120.817 -1.399 RESID 16 (E): HA 2.976 2.976 2.830 0.146 RESID 16 (E): CA 56.540 56.540 59.605 -3.065 RESID 16 (E): CB 27.787 27.787 27.981 -0.194 RESID 17 (E): N 117.377 117.377 119.536 -2.159 RESID 17 (E): HA 3.910 3.910 3.954 -0.044 RESID 17 (E): CA 56.898 56.898 59.247 -2.349 RESID 17 (E): CB 26.853 26.853 29.307 -2.454 RESID 18 (I): N 119.807 119.807 119.936 -0.129 RESID 18 (I): HA 3.668 3.668 3.641 0.027 RESID 18 (I): CA 62.745 62.745 65.160 -2.415 RESID 18 (I): CB 35.663 35.663 37.664 -2.001 RESID 19 (A): N 121.744 121.744 122.283 -0.539 RESID 19 (A): HA 3.955 3.955 3.948 0.007 RESID 19 (A): CA 53.443 53.443 55.276 -1.833 RESID 19 (A): CB 15.274 15.274 18.108 -2.834 RESID 20 (V): N 115.918 115.918 118.194 -2.276 RESID 20 (V): HA 3.399 3.399 3.516 -0.117 RESID 20 (V): CA 64.329 64.329 66.763 -2.434 RESID 20 (V): CB 29.404 29.404 30.802 -1.398 RESID 21 (K): N 119.785 119.785 119.671 0.114 RESID 21 (K): HA 3.921 3.921 3.958 -0.037 RESID 21 (K): CA 57.442 57.442 60.015 -2.573 RESID 21 (K): CB 33.512 33.512 32.165 1.347 RESID 22 (E): N 118.955 118.955 119.662 -0.707 RESID 22 (E): HA 4.069 4.069 4.104 -0.035 RESID 22 (E): CA 56.261 56.261 59.691 -3.430 RESID 22 (E): CB 26.096 26.096 29.707 -3.611 RESID 23 (A): N 122.253 122.253 119.524 2.729 RESID 23 (A): HA 4.101 4.101 4.353 -0.252 RESID 23 (A): CA 53.226 53.226 54.283 -1.058 RESID 23 (A): CB 15.509 15.509 18.735 -3.226 RESID 24 (K): N 116.889 116.889 116.206 0.683 RESID 24 (K): HA 4.019 4.019 4.240 -0.221 RESID 24 (K): CA 55.745 55.745 58.636 -2.891 RESID 24 (K): CB 29.185 29.185 32.807 -3.622 RESID 25 (K): N 117.772 117.772 120.206 -2.434 RESID 25 (K): HA 4.023 4.023 4.323 -0.300 RESID 25 (K): CA 56.340 56.340 58.353 -2.014 RESID 25 (K): CB 30.202 30.202 32.245 -2.043 RESID 26 (R): N 117.176 117.176 119.462 -2.286 RESID 26 (R): HA 4.057 4.057 4.093 -0.036 RESID 26 (R): CA 53.991 53.991 56.823 -2.832 RESID 26 (R): CB 28.034 28.034 30.291 -2.257 RESID 27 (Y): N 117.344 117.344 118.108 -0.764 RESID 27 (Y): HA 5.082 5.082 4.915 0.167 RESID 27 (Y): CA 52.558 52.558 55.325 -2.768 RESID 27 (Y): CB 35.987 35.987 39.085 -3.098 RESID 28 (P): HA 4.749 4.749 4.429 0.320 RESID 28 (P): CA 62.393 62.393 64.508 -2.115 RESID 28 (P): CB 29.855 29.855 32.157 -2.302 RESID 29 (L): N 117.758 117.758 118.007 -0.249 RESID 29 (L): HA 4.589 4.589 4.612 -0.023 RESID 29 (L): CA 51.574 51.574 54.111 -2.537 RESID 29 (L): CB 38.890 38.890 40.684 -1.794 RESID 30 (A): N 122.493 122.493 119.342 3.151 RESID 30 (A): HA 4.851 4.851 5.026 -0.175 RESID 30 (A): CA 48.855 48.855 51.058 -2.203 RESID 30 (A): CB 19.668 19.668 22.469 -2.801 RESID 31 (Q): N 118.936 118.936 117.397 1.539 RESID 31 (Q): HA 4.639 4.639 4.821 -0.182 RESID 31 (Q): CA 51.271 51.271 54.035 -2.764 RESID 31 (Q): CB 28.843 28.843 32.599 -3.756 RESID 32 (V): N 123.815 123.815 121.114 2.701 RESID 32 (V): HA 4.665 4.665 4.390 0.275 RESID 32 (V): CA 60.265 60.265 61.415 -1.150 RESID 32 (V): CB 28.878 28.878 32.631 -3.753 RESID 33 (L): N 128.709 128.709 125.622 3.087 RESID 33 (L): HA 4.242 4.242 4.612 -0.370 RESID 33 (L): CA 53.383 53.383 54.787 -1.404 RESID 33 (L): CB 41.123 41.123 43.131 -2.008 RESID 34 (F): N 114.779 114.779 119.113 -4.334 RESID 34 (F): HA 3.906 3.906 4.694 -0.788 RESID 34 (F): CA 53.915 53.915 57.335 -3.420 RESID 34 (F): CB 40.653 40.653 43.098 -2.445 RESID 35 (K): N 120.077 120.077 120.029 0.048 RESID 35 (K): HA 5.238 5.238 4.538 0.700 RESID 35 (K): CA 52.297 52.297 55.823 -3.526 RESID 35 (K): CB 32.998 32.998 32.681 0.317 RESID 36 (Q): N 119.491 119.491 119.735 -0.244 RESID 36 (Q): HA 5.236 5.236 4.531 0.705 RESID 36 (Q): CA 52.197 52.197 55.541 -3.345 RESID 36 (Q): CB 30.609 30.609 31.211 -0.602 RESID 37 (K): N 128.471 128.471 118.784 9.687 RESID 37 (K): HA 4.795 4.795 4.511 0.284 RESID 37 (K): CA 54.661 54.661 54.625 0.036 RESID 37 (K): CB 31.273 31.273 35.021 -3.748 RESID 38 (V): N 125.112 125.112 115.143 9.969 RESID 38 (V): HA 4.337 4.337 4.646 -0.309 RESID 38 (V): CA 60.252 60.252 60.673 -0.421 RESID 38 (V): CB 30.720 30.720 33.366 -2.646 RESID 39 (W): N 123.085 123.085 123.336 -0.251 RESID 39 (W): HA 4.849 4.849 4.517 0.332 RESID 39 (W): CA 54.206 54.206 58.706 -4.500 RESID 39 (W): CB 30.461 30.461 30.027 0.434 RESID 40 (D): N 123.000 123.000 124.047 -1.047 RESID 40 (D): HA 5.128 5.128 4.870 0.258 RESID 40 (D): CA 51.105 51.105 52.736 -1.631 RESID 40 (D): CB 41.077 41.077 43.006 -1.929 RESID 41 (R): N 123.259 123.259 121.955 1.304 RESID 41 (R): HA 4.548 4.548 4.221 0.327 RESID 41 (R): CA 52.623 52.623 54.389 -1.766 RESID 41 (R): CB 31.417 31.417 34.022 -2.605 RESID 42 (K): N 124.798 124.798 121.857 2.941 RESID 42 (K): HA 4.688 4.688 4.602 0.086 RESID 42 (K): CA 53.773 53.773 54.843 -1.070 RESID 42 (K): CB 31.787 31.787 35.383 -3.596 RESID 43 (R): N 124.461 124.461 122.469 1.992 RESID 43 (R): HA 4.649 4.649 4.660 -0.011 RESID 43 (R): CA 52.179 52.179 53.761 -1.582 RESID 43 (R): CB 30.149 30.149 30.675 -0.526 RESID 44 (K): N 121.297 121.297 120.257 1.040 RESID 44 (K): HA 4.023 4.023 4.185 -0.162 RESID 44 (K): CA 56.636 56.636 58.347 -1.711 RESID 44 (K): CB 30.112 30.112 32.727 -2.615 RESID 45 (D): N 115.145 115.145 114.221 0.924 RESID 45 (D): HA 4.750 4.750 4.779 -0.029 RESID 45 (D): CA 51.100 51.100 53.245 -2.145 RESID 45 (D): CB 38.693 38.693 39.859 -1.166 RESID 46 (E): N 118.274 118.274 117.804 0.470 RESID 46 (E): HA 4.467 4.467 4.554 -0.087 RESID 46 (E): CA 53.722 53.722 56.540 -2.818 RESID 46 (E): CB 30.070 30.070 33.914 -3.844 RESID 47 (A): N 127.506 127.506 122.185 5.321 RESID 47 (A): HA 4.694 4.694 4.858 -0.164 RESID 47 (A): CA 48.108 48.108 50.926 -2.818 RESID 47 (A): CB 18.842 18.842 21.832 -2.990 RESID 48 (V): N 118.088 118.088 117.479 0.609 RESID 48 (V): HA 5.345 5.345 5.149 0.196 RESID 48 (V): CA 57.625 57.625 59.671 -2.046 RESID 48 (V): CB 33.496 33.496 33.962 -0.466 RESID 49 (K): N 124.725 124.725 127.100 -2.375 RESID 49 (K): HA 5.357 5.357 4.641 0.716 RESID 49 (K): CA 52.039 52.039 55.627 -3.588 RESID 50 (Q): N 121.028 121.028 119.544 1.484 RESID 50 (Q): HA 4.986 4.986 4.814 0.172 RESID 50 (Q): CA 52.113 52.113 56.340 -4.227 RESID 50 (Q): CB 23.684 23.684 30.105 -6.421 RESID 51 (Y): N 124.549 124.549 116.638 7.911 RESID 51 (Y): HA 5.218 5.218 4.963 0.255 RESID 51 (Y): CA 54.550 54.550 56.959 -2.409 RESID 51 (Y): CB 40.280 40.280 42.857 -2.577 RESID 52 (H): N 121.301 121.301 120.486 0.815 RESID 52 (H): HA 5.219 5.219 5.186 0.033 RESID 52 (H): CA 51.708 51.708 54.286 -2.579 RESID 52 (H): CB 28.907 28.907 32.370 -3.463 RESID 53 (L): N 127.743 127.743 125.948 1.795 RESID 53 (L): HA 5.208 5.208 4.501 0.707 RESID 53 (L): CA 50.887 50.887 54.165 -3.278 RESID 53 (L): CB 42.084 42.084 46.653 -4.569 RESID 54 (T): N 117.996 117.996 117.206 0.790 RESID 54 (T): HA 4.600 4.600 4.554 0.046 RESID 54 (T): CA 59.774 59.774 61.718 -1.944 RESID 54 (T): CB 67.153 67.153 69.788 -2.635 RESID 55 (L): N 129.329 129.329 122.180 7.149 RESID 55 (L): HA 5.074 5.074 5.013 0.061 RESID 55 (L): CA 50.769 50.769 52.288 -1.519 RESID 55 (L): CB 42.090 42.090 44.239 -2.149 RESID 56 (R): N 117.231 117.231 119.937 -2.706 RESID 56 (R): HA 5.357 5.357 5.007 0.350 RESID 56 (R): CA 51.875 51.875 54.917 -3.042 RESID 56 (R): CB 31.945 31.945 33.788 -1.843 RESID 57 (E): N 128.411 128.411 128.667 -0.256 RESID 57 (E): HA 4.691 4.691 4.795 -0.104 RESID 57 (E): CA 52.864 52.864 54.839 -1.975 RESID 57 (E): CB 29.942 29.942 31.608 -1.666 RESID 58 (G): N 118.265 118.265 116.964 1.301 RESID 58 (G): CA 44.943 44.943 46.871 -1.928 RESID 59 (S): N 122.061 122.061 119.319 2.742 RESID 59 (S): HA 4.567 4.567 4.504 0.063 RESID 59 (S): CA 55.730 55.730 58.395 -2.665 RESID 59 (S): CB 61.262 61.262 62.898 -1.636 RESID 60 (K): N 124.154 124.154 121.840 2.314 RESID 60 (K): HA 4.620 4.620 4.656 -0.036 RESID 60 (K): CA 53.444 53.444 55.775 -2.331 RESID 60 (K): CB 32.144 32.144 35.926 -3.782 RESID 61 (E): N 125.701 125.701 124.490 1.211 RESID 61 (E): HA 5.514 5.514 5.481 0.032 RESID 61 (E): CA 52.106 52.106 55.298 -3.192 RESID 61 (E): CB 29.540 29.540 32.505 -2.965 RESID 62 (F): N 121.360 121.360 118.716 2.644 RESID 62 (F): HA 5.046 5.046 4.943 0.103 RESID 62 (F): CA 53.363 53.363 56.009 -2.646 RESID 62 (F): CB 37.799 37.799 41.728 -3.929 RESID 63 (G): N 107.546 107.546 108.485 -0.939 RESID 63 (G): CA 41.632 41.632 44.217 -2.585 RESID 64 (V): N 115.031 115.031 117.995 -2.964 RESID 64 (V): HA 5.020 5.020 4.531 0.489 RESID 64 (V): CA 57.030 57.030 60.152 -3.122 RESID 64 (V): CB 34.152 34.152 35.474 -1.322 RESID 65 (F): N 122.208 122.208 119.397 2.811 RESID 65 (F): HA 5.632 5.632 5.596 0.036 RESID 65 (F): CA 54.000 54.000 56.181 -2.181 RESID 65 (F): CB 39.295 39.295 43.438 -4.143 RESID 66 (V): N 123.832 123.832 120.999 2.833 RESID 66 (V): HA 5.157 5.157 4.513 0.644 RESID 66 (V): CA 58.634 58.634 61.618 -2.984 RESID 66 (V): CB 32.312 32.312 33.989 -1.677 RESID 67 (T): N 125.293 125.293 124.317 0.976 RESID 67 (T): CA 57.150 57.150 62.248 -5.098 RESID 67 (T): CB 67.050 67.050 69.218 -2.168 RESID 68 (I): N 128.624 128.624 128.903 -0.279 RESID 68 (I): HA 4.863 4.863 4.405 0.458 RESID 68 (I): CA 58.233 58.233 60.726 -2.493 RESID 68 (I): CB 39.314 39.314 40.648 -1.334 RESID 69 (S): N 122.023 122.023 122.056 -0.033 RESID 69 (S): HA 5.804 5.804 5.390 0.414 RESID 69 (S): CA 53.530 53.530 56.127 -2.597 RESID 69 (S): CB 61.921 61.921 64.705 -2.784 RESID 70 (F): N 123.800 123.800 123.372 0.428 RESID 70 (F): HA 5.377 5.377 5.488 -0.111 RESID 70 (F): CA 53.143 53.143 54.851 -1.708 RESID 70 (F): CB 40.368 40.368 41.507 -1.139 RESID 71 (D): N 121.547 121.547 117.769 3.778 RESID 71 (D): HA 5.099 5.099 4.985 0.114 RESID 71 (D): CA 48.222 48.222 50.259 -2.037 RESID 71 (D): CB 40.845 40.845 44.166 -3.321 RESID 72 (P): HA 4.365 4.365 4.649 -0.284 RESID 72 (P): CA 61.599 61.599 63.511 -1.912 RESID 72 (P): CB 29.666 29.666 32.144 -2.478 RESID 73 (Y): N 118.085 118.085 120.258 -2.173 RESID 73 (Y): HA 4.626 4.626 4.436 0.190 RESID 73 (Y): CA 57.330 57.330 58.893 -1.563 RESID 73 (Y): CB 35.580 35.580 38.501 -2.921 RESID 74 (S): N 113.942 113.942 110.704 3.238 RESID 74 (S): HA 4.506 4.506 4.673 -0.167 RESID 74 (S): CA 56.253 56.253 58.457 -2.204 RESID 74 (S): CB 62.670 62.670 63.963 -1.293 RESID 75 (Q): N 115.717 115.717 117.539 -1.822 RESID 75 (Q): HA 4.244 4.244 4.559 -0.315 RESID 75 (Q): CA 55.572 55.572 57.123 -1.551 RESID 75 (Q): CB 23.623 23.623 26.499 -2.876 RESID 76 (K): N 119.205 119.205 121.359 -2.154 RESID 76 (K): HA 4.444 4.444 4.286 0.158 RESID 76 (K): CA 54.013 54.013 56.301 -2.288 RESID 76 (K): CB 31.375 31.375 32.626 -1.251 RESID 77 (V): N 125.587 125.587 127.441 -1.854 RESID 77 (V): HA 4.004 4.004 3.917 0.087 RESID 77 (V): CA 61.558 61.558 64.243 -2.684 RESID 77 (V): CB 30.401 30.401 32.060 -1.659 RESID 78 (N): N 126.604 126.604 127.532 -0.928 RESID 78 (N): HA 4.950 4.950 4.884 0.066 RESID 78 (N): CA 51.577 51.577 54.172 -2.595 RESID 78 (N): CB 37.361 37.361 40.343 -2.982 RESID 79 (K): N 118.463 118.463 119.485 -1.022 RESID 79 (K): HA 4.618 4.618 4.631 -0.013 RESID 79 (K): CA 53.572 53.572 56.309 -2.737 RESID 79 (K): CB 33.529 33.529 36.181 -2.652 RESID 80 (I): N 123.294 123.294 122.661 0.633 RESID 80 (I): HA 5.071 5.071 5.245 -0.174 RESID 80 (I): CA 57.696 57.696 60.024 -2.328 RESID 80 (I): CB 38.260 38.260 41.811 -3.551 RESID 81 (A): N 130.466 130.466 128.710 1.756 RESID 81 (A): HA 5.036 5.036 4.812 0.224 RESID 81 (A): CA 48.222 48.222 51.391 -3.168 RESID 81 (A): CB 20.074 20.074 22.385 -2.311 RESID 82 (I): N 122.249 122.249 118.475 3.774 RESID 82 (I): HA 5.242 5.242 4.689 0.553 RESID 82 (I): CA 57.675 57.675 59.896 -2.221 RESID 82 (I): CB 37.792 37.792 40.994 -3.202 RESID 83 (L): N 129.605 129.605 124.622 4.983 RESID 83 (L): HA 4.954 4.954 4.913 0.041 RESID 83 (L): CA 51.332 51.332 54.551 -3.219 RESID 83 (L): CB 43.475 43.475 46.614 -3.139 RESID 84 (E): N 125.594 125.594 122.953 2.641 RESID 84 (E): HA 4.712 4.712 4.854 -0.142 RESID 84 (E): CA 54.390 54.390 55.341 -0.951 RESID 84 (E): CB 28.122 28.122 33.155 -5.033 RESID 85 (E): N 123.904 123.904 124.575 -0.671 RESID 85 (E): HA 4.429 4.429 4.454 -0.025 RESID 85 (E): CA 53.896 53.896 55.971 -2.075 RESID 85 (E): CB 28.642 28.642 31.222 -2.580 RESID 86 (Y): N 123.323 123.323 119.604 3.719 RESID 86 (Y): HA 4.721 4.721 5.085 -0.364 RESID 86 (Y): CA 53.909 53.909 56.873 -2.964 RESID 86 (Y): CB 36.596 36.596 39.796 -3.200 N HA C CA CB H RESID 3 (E): -2.744 -0.134 ----- 2.651 -0.188 ----- RESID 4 (T): 6.532 0.118 ----- -1.287 -3.030 ----- RESID 5 (P): ----- ----- ----- -2.634 -1.016 ----- RESID 6 (L): -2.943 -0.419 ----- -1.059 -3.977 ----- RESID 8 (T): 7.530 -0.075 ----- -2.735 -1.847 ----- RESID 9 (A): 3.059 -0.111 ----- -2.587 -2.670 ----- RESID 10 (R): -1.127 0.109 ----- -2.990 -0.752 ----- RESID 11 (H): 3.399 -0.044 ----- -2.326 -3.746 ----- RESID 12 (M): 1.526 -0.259 ----- -1.598 -6.301 ----- RESID 13 (S): 3.671 -0.274 ----- -2.353 -2.701 ----- RESID 14 (K): 0.385 0.053 ----- -2.492 -2.417 ----- RESID 15 (W): 0.080 -0.257 ----- -2.366 -2.402 ----- RESID 16 (E): -1.399 0.146 ----- -3.065 -0.194 ----- RESID 17 (E): -2.159 -0.044 ----- -2.349 -2.454 ----- RESID 18 (I): -0.129 0.027 ----- -2.415 -2.001 ----- RESID 19 (A): -0.539 0.007 ----- -1.833 -2.834 ----- RESID 20 (V): -2.276 -0.117 ----- -2.434 -1.398 ----- RESID 21 (K): 0.114 -0.037 ----- -2.573 1.347 ----- RESID 22 (E): -0.707 -0.035 ----- -3.430 -3.611 ----- RESID 23 (A): 2.729 -0.252 ----- -1.058 -3.226 ----- RESID 24 (K): 0.683 -0.221 ----- -2.891 -3.622 ----- RESID 25 (K): -2.434 -0.300 ----- -2.014 -2.043 ----- RESID 26 (R): -2.286 -0.036 ----- -2.832 -2.257 ----- RESID 27 (Y): -0.764 0.167 ----- -2.768 -3.098 ----- RESID 28 (P): ----- 0.320 ----- -2.115 -2.302 ----- RESID 29 (L): -0.249 -0.023 ----- -2.537 -1.794 ----- RESID 30 (A): 3.151 -0.175 ----- -2.203 -2.801 ----- RESID 31 (Q): 1.539 -0.182 ----- -2.764 -3.756 ----- RESID 32 (V): 2.701 0.275 ----- -1.150 -3.753 ----- RESID 33 (L): 3.087 -0.370 ----- -1.404 -2.008 ----- RESID 34 (F): -4.334 -0.788 ----- -3.420 -2.445 ----- RESID 35 (K): 0.048 0.700 ----- -3.526 0.317 ----- RESID 36 (Q): -0.244 0.705 ----- -3.345 -0.602 ----- RESID 37 (K): 9.687 0.284 ----- 0.036 -3.748 ----- RESID 38 (V): 9.969 -0.309 ----- -0.421 -2.646 ----- RESID 39 (W): -0.251 0.332 ----- -4.500 0.434 ----- RESID 40 (D): -1.047 0.258 ----- -1.631 -1.929 ----- RESID 41 (R): 1.304 0.327 ----- -1.766 -2.605 ----- RESID 42 (K): 2.941 0.086 ----- -1.070 -3.596 ----- RESID 43 (R): 1.992 -0.011 ----- -1.582 -0.526 ----- RESID 44 (K): 1.040 -0.162 ----- -1.711 -2.615 ----- RESID 45 (D): 0.924 -0.029 ----- -2.145 -1.166 ----- RESID 46 (E): 0.470 -0.087 ----- -2.818 -3.844 ----- RESID 47 (A): 5.321 -0.164 ----- -2.818 -2.990 ----- RESID 48 (V): 0.609 0.196 ----- -2.046 -0.466 ----- RESID 49 (K): -2.375 0.716 ----- -3.588 ----- ----- RESID 50 (Q): 1.484 0.172 ----- -4.227 -6.421 ----- RESID 51 (Y): 7.911 0.255 ----- -2.409 -2.577 ----- RESID 52 (H): 0.815 0.033 ----- -2.579 -3.463 ----- RESID 53 (L): 1.795 0.707 ----- -3.278 -4.569 ----- RESID 54 (T): 0.790 0.046 ----- -1.944 -2.635 ----- RESID 55 (L): 7.149 0.061 ----- -1.519 -2.149 ----- RESID 56 (R): -2.706 0.350 ----- -3.042 -1.843 ----- RESID 57 (E): -0.256 -0.104 ----- -1.975 -1.666 ----- RESID 58 (G): 1.301 ----- ----- -1.928 ----- ----- RESID 59 (S): 2.742 0.063 ----- -2.665 -1.636 ----- RESID 60 (K): 2.314 -0.036 ----- -2.331 -3.782 ----- RESID 61 (E): 1.211 0.032 ----- -3.192 -2.965 ----- RESID 62 (F): 2.644 0.103 ----- -2.646 -3.929 ----- RESID 63 (G): -0.939 ----- ----- -2.585 ----- ----- RESID 64 (V): -2.964 0.489 ----- -3.122 -1.322 ----- RESID 65 (F): 2.811 0.036 ----- -2.181 -4.143 ----- RESID 66 (V): 2.833 0.644 ----- -2.984 -1.677 ----- RESID 67 (T): 0.976 ----- ----- -5.098 -2.168 ----- RESID 68 (I): -0.279 0.458 ----- -2.493 -1.334 ----- RESID 69 (S): -0.033 0.414 ----- -2.597 -2.784 ----- RESID 70 (F): 0.428 -0.111 ----- -1.708 -1.139 ----- RESID 71 (D): 3.778 0.114 ----- -2.037 -3.321 ----- RESID 72 (P): ----- -0.284 ----- -1.912 -2.478 ----- RESID 73 (Y): -2.173 0.190 ----- -1.563 -2.921 ----- RESID 74 (S): 3.238 -0.167 ----- -2.204 -1.293 ----- RESID 75 (Q): -1.822 -0.315 ----- -1.551 -2.876 ----- RESID 76 (K): -2.154 0.158 ----- -2.288 -1.251 ----- RESID 77 (V): -1.854 0.087 ----- -2.684 -1.659 ----- RESID 78 (N): -0.928 0.066 ----- -2.595 -2.982 ----- RESID 79 (K): -1.022 -0.013 ----- -2.737 -2.652 ----- RESID 80 (I): 0.633 -0.174 ----- -2.328 -3.551 ----- RESID 81 (A): 1.756 0.224 ----- -3.168 -2.311 ----- RESID 82 (I): 3.774 0.553 ----- -2.221 -3.202 ----- RESID 83 (L): 4.983 0.041 ----- -3.219 -3.139 ----- RESID 84 (E): 2.641 -0.142 ----- -0.951 -5.033 ----- RESID 85 (E): -0.671 -0.025 ----- -2.075 -2.580 ----- RESID 86 (Y): 3.719 -0.364 ----- -2.964 -3.200 ----- DATA CS_STAT_INFO N RMS: 3.075 ppm Count: 81 Average Difference: -1.097 +/- 2.890 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 79 Average Difference: -0.044 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.528 ppm Count: 84 Average Difference: 2.329 +/- 0.990 ppm DATA CS_STAT_INFO CB RMS: 2.803 ppm Count: 81 Average Difference: 2.468 +/- 1.336 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 28: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.598 120.598 121.072 -0.474 RESID 2 (E): CA 53.965 53.965 56.478 -2.513 RESID 2 (E): CB 27.978 27.978 30.047 -2.069 RESID 3 (E): N 120.984 120.984 119.341 1.643 RESID 3 (E): HA 4.198 4.198 4.191 0.007 RESID 3 (E): CA 60.035 60.035 57.260 2.775 RESID 3 (E): CB 30.268 30.268 30.072 0.196 RESID 4 (T): N 117.936 117.936 108.057 9.879 RESID 4 (T): HA 4.665 4.665 4.540 0.125 RESID 4 (T): CA 57.307 57.307 58.673 -1.366 RESID 4 (T): CB 67.215 67.215 70.190 -2.975 RESID 5 (P): CA 60.740 60.740 63.259 -2.519 RESID 5 (P): CB 29.700 29.700 32.041 -2.341 RESID 6 (L): N 122.097 122.097 120.612 1.485 RESID 6 (L): HA 4.381 4.381 4.476 -0.095 RESID 6 (L): CA 53.015 53.015 53.937 -0.922 RESID 6 (L): CB 40.054 40.054 40.216 -0.162 RESID 8 (T): N 116.987 116.987 117.106 -0.119 RESID 8 (T): HA 4.348 4.348 4.439 -0.091 RESID 8 (T): CA 59.340 59.340 62.252 -2.912 RESID 8 (T): CB 67.234 67.234 68.812 -1.579 RESID 9 (A): N 125.944 125.944 127.582 -1.638 RESID 9 (A): HA 4.374 4.374 4.581 -0.207 RESID 9 (A): CA 50.009 50.009 52.297 -2.288 RESID 9 (A): CB 16.807 16.807 19.833 -3.026 RESID 10 (R): N 119.637 119.637 121.147 -1.510 RESID 10 (R): HA 4.323 4.323 4.583 -0.260 RESID 10 (R): CA 53.532 53.532 55.099 -1.567 RESID 10 (R): CB 28.492 28.492 30.723 -2.231 RESID 11 (H): N 119.667 119.667 121.130 -1.463 RESID 11 (H): HA 4.717 4.717 4.582 0.135 RESID 11 (H): CA 52.790 52.790 56.374 -3.584 RESID 11 (H): CB 27.033 27.033 28.650 -1.617 RESID 12 (M): N 122.280 122.280 126.093 -3.813 RESID 12 (M): HA 4.543 4.543 4.716 -0.173 RESID 12 (M): CA 53.058 53.058 54.927 -1.869 RESID 12 (M): CB 29.647 29.647 33.882 -4.235 RESID 13 (S): N 118.363 118.363 119.301 -0.938 RESID 13 (S): HA 4.515 4.515 4.889 -0.374 RESID 13 (S): CA 55.083 55.083 57.210 -2.127 RESID 13 (S): CB 62.243 62.243 65.557 -3.314 RESID 14 (K): N 123.039 123.039 123.245 -0.206 RESID 14 (K): HA 3.926 3.926 3.804 0.122 RESID 14 (K): CA 55.880 55.880 58.634 -2.754 RESID 14 (K): CB 29.495 29.495 32.004 -2.509 RESID 15 (W): N 118.585 118.585 117.456 1.129 RESID 15 (W): HA 4.379 4.379 4.624 -0.245 RESID 15 (W): CA 55.569 55.569 56.929 -1.360 RESID 15 (W): CB 27.426 27.426 28.573 -1.147 RESID 16 (E): N 119.418 119.418 121.579 -2.161 RESID 16 (E): HA 2.976 2.976 3.519 -0.543 RESID 16 (E): CA 56.540 56.540 59.451 -2.911 RESID 16 (E): CB 27.787 27.787 28.261 -0.474 RESID 17 (E): N 117.377 117.377 119.856 -2.479 RESID 17 (E): HA 3.910 3.910 4.011 -0.101 RESID 17 (E): CA 56.898 56.898 59.012 -2.114 RESID 17 (E): CB 26.853 26.853 29.329 -2.476 RESID 18 (I): N 119.807 119.807 119.980 -0.173 RESID 18 (I): HA 3.668 3.668 3.678 -0.010 RESID 18 (I): CA 62.745 62.745 65.278 -2.533 RESID 18 (I): CB 35.663 35.663 37.704 -2.041 RESID 19 (A): N 121.744 121.744 122.434 -0.690 RESID 19 (A): HA 3.955 3.955 4.063 -0.108 RESID 19 (A): CA 53.443 53.443 55.507 -2.064 RESID 19 (A): CB 15.274 15.274 18.351 -3.077 RESID 20 (V): N 115.918 115.918 118.102 -2.184 RESID 20 (V): HA 3.399 3.399 3.528 -0.129 RESID 20 (V): CA 64.329 64.329 66.606 -2.277 RESID 20 (V): CB 29.404 29.404 30.896 -1.492 RESID 21 (K): N 119.785 119.785 119.691 0.094 RESID 21 (K): HA 3.921 3.921 3.951 -0.030 RESID 21 (K): CA 57.442 57.442 60.111 -2.669 RESID 21 (K): CB 33.512 33.512 32.225 1.287 RESID 22 (E): N 118.955 118.955 119.726 -0.771 RESID 22 (E): HA 4.069 4.069 4.053 0.016 RESID 22 (E): CA 56.261 56.261 59.506 -3.245 RESID 22 (E): CB 26.096 26.096 29.650 -3.554 RESID 23 (A): N 122.253 122.253 118.827 3.426 RESID 23 (A): HA 4.101 4.101 4.237 -0.136 RESID 23 (A): CA 53.226 53.226 54.363 -1.137 RESID 23 (A): CB 15.509 15.509 18.634 -3.125 RESID 24 (K): N 116.889 116.889 115.954 0.935 RESID 24 (K): HA 4.019 4.019 4.317 -0.298 RESID 24 (K): CA 55.745 55.745 58.316 -2.571 RESID 24 (K): CB 29.185 29.185 33.210 -4.025 RESID 25 (K): N 117.772 117.772 120.443 -2.671 RESID 25 (K): HA 4.023 4.023 4.275 -0.252 RESID 25 (K): CA 56.340 56.340 58.684 -2.344 RESID 25 (K): CB 30.202 30.202 32.304 -2.102 RESID 26 (R): N 117.176 117.176 119.407 -2.231 RESID 26 (R): HA 4.057 4.057 4.083 -0.026 RESID 26 (R): CA 53.991 53.991 57.324 -3.333 RESID 26 (R): CB 28.034 28.034 30.470 -2.436 RESID 27 (Y): N 117.344 117.344 117.630 -0.286 RESID 27 (Y): HA 5.082 5.082 4.831 0.251 RESID 27 (Y): CA 52.558 52.558 55.652 -3.094 RESID 27 (Y): CB 35.987 35.987 39.144 -3.157 RESID 28 (P): HA 4.749 4.749 4.514 0.235 RESID 28 (P): CA 62.393 62.393 64.126 -1.733 RESID 28 (P): CB 29.855 29.855 32.150 -2.295 RESID 29 (L): N 117.758 117.758 118.538 -0.780 RESID 29 (L): HA 4.589 4.589 4.507 0.082 RESID 29 (L): CA 51.574 51.574 54.576 -3.002 RESID 29 (L): CB 38.890 38.890 42.410 -3.520 RESID 30 (A): N 122.493 122.493 118.539 3.954 RESID 30 (A): HA 4.851 4.851 5.050 -0.199 RESID 30 (A): CA 48.855 48.855 50.729 -1.874 RESID 30 (A): CB 19.668 19.668 22.578 -2.910 RESID 31 (Q): N 118.936 118.936 119.181 -0.245 RESID 31 (Q): HA 4.639 4.639 4.678 -0.039 RESID 31 (Q): CA 51.271 51.271 54.230 -2.959 RESID 31 (Q): CB 28.843 28.843 32.101 -3.258 RESID 32 (V): N 123.815 123.815 121.169 2.646 RESID 32 (V): HA 4.665 4.665 4.113 0.552 RESID 32 (V): CA 60.265 60.265 62.341 -2.076 RESID 32 (V): CB 28.878 28.878 32.856 -3.978 RESID 33 (L): N 128.709 128.709 126.459 2.250 RESID 33 (L): HA 4.242 4.242 4.573 -0.331 RESID 33 (L): CA 53.383 53.383 54.236 -0.853 RESID 33 (L): CB 41.123 41.123 42.965 -1.842 RESID 34 (F): N 114.779 114.779 118.652 -3.873 RESID 34 (F): HA 3.906 3.906 4.627 -0.721 RESID 34 (F): CA 53.915 53.915 57.095 -3.180 RESID 34 (F): CB 40.653 40.653 43.368 -2.715 RESID 35 (K): N 120.077 120.077 120.195 -0.118 RESID 35 (K): HA 5.238 5.238 4.536 0.702 RESID 35 (K): CA 52.297 52.297 55.833 -3.536 RESID 35 (K): CB 32.998 32.998 32.768 0.230 RESID 36 (Q): N 119.491 119.491 121.132 -1.641 RESID 36 (Q): HA 5.236 5.236 4.523 0.713 RESID 36 (Q): CA 52.197 52.197 55.450 -3.253 RESID 36 (Q): CB 30.609 30.609 31.326 -0.717 RESID 37 (K): N 128.471 128.471 120.412 8.059 RESID 37 (K): HA 4.795 4.795 4.009 0.786 RESID 37 (K): CA 54.661 54.661 57.244 -2.583 RESID 37 (K): CB 31.273 31.273 33.332 -2.059 RESID 38 (V): N 125.112 125.112 116.348 8.764 RESID 38 (V): HA 4.337 4.337 4.387 -0.050 RESID 38 (V): CA 60.252 60.252 60.013 0.239 RESID 38 (V): CB 30.720 30.720 34.909 -4.189 RESID 39 (W): N 123.085 123.085 123.725 -0.640 RESID 39 (W): HA 4.849 4.849 4.457 0.392 RESID 39 (W): CA 54.206 54.206 58.625 -4.419 RESID 39 (W): CB 30.461 30.461 30.138 0.323 RESID 40 (D): N 123.000 123.000 124.332 -1.332 RESID 40 (D): HA 5.128 5.128 5.062 0.066 RESID 40 (D): CA 51.105 51.105 53.004 -1.899 RESID 40 (D): CB 41.077 41.077 42.887 -1.810 RESID 41 (R): N 123.259 123.259 122.092 1.167 RESID 41 (R): HA 4.548 4.548 4.355 0.193 RESID 41 (R): CA 52.623 52.623 54.617 -1.994 RESID 41 (R): CB 31.417 31.417 33.871 -2.454 RESID 42 (K): N 124.798 124.798 120.447 4.351 RESID 42 (K): HA 4.688 4.688 4.613 0.075 RESID 42 (K): CA 53.773 53.773 54.873 -1.100 RESID 42 (K): CB 31.787 31.787 35.182 -3.395 RESID 43 (R): N 124.461 124.461 121.178 3.283 RESID 43 (R): HA 4.649 4.649 4.550 0.099 RESID 43 (R): CA 52.179 52.179 54.062 -1.883 RESID 43 (R): CB 30.149 30.149 31.396 -1.247 RESID 44 (K): N 121.297 121.297 120.066 1.231 RESID 44 (K): HA 4.023 4.023 4.175 -0.152 RESID 44 (K): CA 56.636 56.636 58.490 -1.854 RESID 44 (K): CB 30.112 30.112 32.358 -2.247 RESID 45 (D): N 115.145 115.145 112.709 2.436 RESID 45 (D): HA 4.750 4.750 4.834 -0.084 RESID 45 (D): CA 51.100 51.100 53.746 -2.646 RESID 45 (D): CB 38.693 38.693 40.961 -2.268 RESID 46 (E): N 118.274 118.274 118.233 0.041 RESID 46 (E): HA 4.467 4.467 4.661 -0.194 RESID 46 (E): CA 53.722 53.722 56.313 -2.591 RESID 46 (E): CB 30.070 30.070 33.929 -3.860 RESID 47 (A): N 127.506 127.506 122.800 4.706 RESID 47 (A): HA 4.694 4.694 4.678 0.016 RESID 47 (A): CA 48.108 48.108 50.563 -2.455 RESID 47 (A): CB 18.842 18.842 22.103 -3.261 RESID 48 (V): N 118.088 118.088 116.163 1.925 RESID 48 (V): HA 5.345 5.345 4.725 0.620 RESID 48 (V): CA 57.625 57.625 60.717 -3.092 RESID 48 (V): CB 33.496 33.496 35.155 -1.659 RESID 49 (K): N 124.725 124.725 122.187 2.538 RESID 49 (K): HA 5.357 5.357 4.975 0.382 RESID 49 (K): CA 52.039 52.039 56.069 -4.030 RESID 50 (Q): N 121.028 121.028 121.591 -0.563 RESID 50 (Q): HA 4.986 4.986 4.758 0.228 RESID 50 (Q): CA 52.113 52.113 53.605 -1.492 RESID 50 (Q): CB 23.684 23.684 32.551 -8.867 RESID 51 (Y): N 124.549 124.549 117.027 7.522 RESID 51 (Y): HA 5.218 5.218 4.899 0.319 RESID 51 (Y): CA 54.550 54.550 57.359 -2.809 RESID 51 (Y): CB 40.280 40.280 42.297 -2.017 RESID 52 (H): N 121.301 121.301 121.031 0.270 RESID 52 (H): HA 5.219 5.219 4.994 0.225 RESID 52 (H): CA 51.708 51.708 53.782 -2.075 RESID 52 (H): CB 28.907 28.907 32.564 -3.657 RESID 53 (L): N 127.743 127.743 127.973 -0.230 RESID 53 (L): HA 5.208 5.208 4.619 0.589 RESID 53 (L): CA 50.887 50.887 53.185 -2.298 RESID 53 (L): CB 42.084 42.084 44.374 -2.290 RESID 54 (T): N 117.996 117.996 120.492 -2.496 RESID 54 (T): HA 4.600 4.600 4.179 0.421 RESID 54 (T): CA 59.774 59.774 63.764 -3.990 RESID 54 (T): CB 67.153 67.153 69.216 -2.063 RESID 55 (L): N 129.329 129.329 126.554 2.775 RESID 55 (L): HA 5.074 5.074 5.095 -0.021 RESID 55 (L): CA 50.769 50.769 53.433 -2.664 RESID 55 (L): CB 42.090 42.090 44.145 -2.054 RESID 56 (R): N 117.231 117.231 120.037 -2.806 RESID 56 (R): HA 5.357 5.357 5.118 0.239 RESID 56 (R): CA 51.875 51.875 54.570 -2.695 RESID 56 (R): CB 31.945 31.945 33.706 -1.762 RESID 57 (E): N 128.411 128.411 128.534 -0.123 RESID 57 (E): HA 4.691 4.691 4.913 -0.222 RESID 57 (E): CA 52.864 52.864 54.942 -2.078 RESID 57 (E): CB 29.942 29.942 32.591 -2.649 RESID 58 (G): N 118.265 118.265 116.574 1.691 RESID 58 (G): CA 44.943 44.943 47.215 -2.272 RESID 59 (S): N 122.061 122.061 119.735 2.326 RESID 59 (S): HA 4.567 4.567 4.667 -0.100 RESID 59 (S): CA 55.730 55.730 58.285 -2.555 RESID 59 (S): CB 61.262 61.262 64.076 -2.814 RESID 60 (K): N 124.154 124.154 123.721 0.433 RESID 60 (K): HA 4.620 4.620 4.475 0.145 RESID 60 (K): CA 53.444 53.444 56.099 -2.655 RESID 60 (K): CB 32.144 32.144 34.285 -2.141 RESID 61 (E): N 125.701 125.701 125.247 0.454 RESID 61 (E): HA 5.514 5.514 5.383 0.131 RESID 61 (E): CA 52.106 52.106 55.302 -3.196 RESID 61 (E): CB 29.540 29.540 32.311 -2.771 RESID 62 (F): N 121.360 121.360 121.650 -0.290 RESID 62 (F): HA 5.046 5.046 5.321 -0.275 RESID 62 (F): CA 53.363 53.363 55.845 -2.482 RESID 62 (F): CB 37.799 37.799 41.799 -4.000 RESID 63 (G): N 107.546 107.546 107.515 0.031 RESID 63 (G): CA 41.632 41.632 43.825 -2.193 RESID 64 (V): N 115.031 115.031 117.160 -2.129 RESID 64 (V): HA 5.020 5.020 4.875 0.145 RESID 64 (V): CA 57.030 57.030 60.031 -3.001 RESID 64 (V): CB 34.152 34.152 34.644 -0.492 RESID 65 (F): N 122.208 122.208 127.094 -4.886 RESID 65 (F): HA 5.632 5.632 4.913 0.719 RESID 65 (F): CA 54.000 54.000 56.465 -2.466 RESID 65 (F): CB 39.295 39.295 39.298 -0.003 RESID 66 (V): N 123.832 123.832 126.105 -2.273 RESID 66 (V): HA 5.157 5.157 3.976 1.181 RESID 66 (V): CA 58.634 58.634 64.385 -5.752 RESID 66 (V): CB 32.312 32.312 31.687 0.625 RESID 67 (T): N 125.293 125.293 122.788 2.505 RESID 67 (T): CA 57.150 57.150 61.436 -4.286 RESID 67 (T): CB 67.050 67.050 69.924 -2.873 RESID 68 (I): N 128.624 128.624 127.928 0.696 RESID 68 (I): HA 4.863 4.863 4.643 0.220 RESID 68 (I): CA 58.233 58.233 60.295 -2.062 RESID 68 (I): CB 39.314 39.314 41.938 -2.624 RESID 69 (S): N 122.023 122.023 120.567 1.456 RESID 69 (S): HA 5.804 5.804 5.301 0.503 RESID 69 (S): CA 53.530 53.530 56.947 -3.417 RESID 69 (S): CB 61.921 61.921 64.781 -2.860 RESID 70 (F): N 123.800 123.800 121.074 2.726 RESID 70 (F): HA 5.377 5.377 5.455 -0.078 RESID 70 (F): CA 53.143 53.143 55.371 -2.228 RESID 70 (F): CB 40.368 40.368 41.671 -1.303 RESID 71 (D): N 121.547 121.547 118.403 3.144 RESID 71 (D): HA 5.099 5.099 4.961 0.138 RESID 71 (D): CA 48.222 48.222 50.443 -2.221 RESID 71 (D): CB 40.845 40.845 44.595 -3.750 RESID 72 (P): HA 4.365 4.365 4.567 -0.202 RESID 72 (P): CA 61.599 61.599 63.853 -2.254 RESID 72 (P): CB 29.666 29.666 32.217 -2.551 RESID 73 (Y): N 118.085 118.085 121.166 -3.081 RESID 73 (Y): HA 4.626 4.626 4.305 0.321 RESID 73 (Y): CA 57.330 57.330 59.793 -2.463 RESID 73 (Y): CB 35.580 35.580 38.417 -2.837 RESID 74 (S): N 113.942 113.942 110.682 3.260 RESID 74 (S): HA 4.506 4.506 4.610 -0.104 RESID 74 (S): CA 56.253 56.253 58.054 -1.801 RESID 74 (S): CB 62.670 62.670 63.855 -1.185 RESID 75 (Q): N 115.717 115.717 119.564 -3.847 RESID 75 (Q): HA 4.244 4.244 4.580 -0.336 RESID 75 (Q): CA 55.572 55.572 56.944 -1.372 RESID 75 (Q): CB 23.623 23.623 26.761 -3.138 RESID 76 (K): N 119.205 119.205 120.541 -1.336 RESID 76 (K): HA 4.444 4.444 4.338 0.106 RESID 76 (K): CA 54.013 54.013 56.131 -2.118 RESID 76 (K): CB 31.375 31.375 33.106 -1.731 RESID 77 (V): N 125.587 125.587 126.339 -0.752 RESID 77 (V): HA 4.004 4.004 3.958 0.047 RESID 77 (V): CA 61.558 61.558 64.034 -2.476 RESID 77 (V): CB 30.401 30.401 31.923 -1.522 RESID 78 (N): N 126.604 126.604 127.940 -1.336 RESID 78 (N): HA 4.950 4.950 4.857 0.093 RESID 78 (N): CA 51.577 51.577 54.526 -2.950 RESID 78 (N): CB 37.361 37.361 39.715 -2.353 RESID 79 (K): N 118.463 118.463 118.252 0.211 RESID 79 (K): HA 4.618 4.618 4.731 -0.113 RESID 79 (K): CA 53.572 53.572 55.711 -2.139 RESID 79 (K): CB 33.529 33.529 36.972 -3.443 RESID 80 (I): N 123.294 123.294 118.403 4.891 RESID 80 (I): HA 5.071 5.071 5.137 -0.066 RESID 80 (I): CA 57.696 57.696 59.890 -2.194 RESID 80 (I): CB 38.260 38.260 41.203 -2.943 RESID 81 (A): N 130.466 130.466 126.729 3.737 RESID 81 (A): HA 5.036 5.036 4.801 0.235 RESID 81 (A): CA 48.222 48.222 51.168 -2.946 RESID 81 (A): CB 20.074 20.074 22.556 -2.482 RESID 82 (I): N 122.249 122.249 119.617 2.632 RESID 82 (I): HA 5.242 5.242 4.530 0.712 RESID 82 (I): CA 57.675 57.675 60.413 -2.738 RESID 82 (I): CB 37.792 37.792 40.626 -2.834 RESID 83 (L): N 129.605 129.605 129.379 0.226 RESID 83 (L): HA 4.954 4.954 4.876 0.078 RESID 83 (L): CA 51.332 51.332 53.320 -1.988 RESID 83 (L): CB 43.475 43.475 44.553 -1.078 RESID 84 (E): N 125.594 125.594 124.061 1.533 RESID 84 (E): HA 4.712 4.712 4.676 0.036 RESID 84 (E): CA 54.390 54.390 55.385 -0.995 RESID 84 (E): CB 28.122 28.122 32.379 -4.257 RESID 85 (E): N 123.904 123.904 127.406 -3.502 RESID 85 (E): HA 4.429 4.429 4.532 -0.103 RESID 85 (E): CA 53.896 53.896 56.775 -2.879 RESID 85 (E): CB 28.642 28.642 31.228 -2.586 RESID 86 (Y): N 123.323 123.323 119.383 3.940 RESID 86 (Y): HA 4.721 4.721 4.893 -0.172 RESID 86 (Y): CA 53.909 53.909 56.324 -2.415 RESID 86 (Y): CB 36.596 36.596 39.398 -2.802 N HA C CA CB H RESID 3 (E): 1.643 0.007 ----- 2.775 0.196 ----- RESID 4 (T): 9.879 0.125 ----- -1.366 -2.975 ----- RESID 5 (P): ----- ----- ----- -2.519 -2.341 ----- RESID 6 (L): 1.485 -0.095 ----- -0.922 -0.162 ----- RESID 8 (T): -0.119 -0.091 ----- -2.912 -1.579 ----- RESID 9 (A): -1.638 -0.207 ----- -2.288 -3.026 ----- RESID 10 (R): -1.510 -0.260 ----- -1.567 -2.231 ----- RESID 11 (H): -1.463 0.135 ----- -3.584 -1.617 ----- RESID 12 (M): -3.813 -0.173 ----- -1.869 -4.235 ----- RESID 13 (S): -0.938 -0.374 ----- -2.127 -3.314 ----- RESID 14 (K): -0.206 0.122 ----- -2.754 -2.509 ----- RESID 15 (W): 1.129 -0.245 ----- -1.360 -1.147 ----- RESID 16 (E): -2.161 -0.543 ----- -2.911 -0.474 ----- RESID 17 (E): -2.479 -0.101 ----- -2.114 -2.476 ----- RESID 18 (I): -0.173 -0.010 ----- -2.533 -2.041 ----- RESID 19 (A): -0.690 -0.108 ----- -2.064 -3.077 ----- RESID 20 (V): -2.184 -0.129 ----- -2.277 -1.492 ----- RESID 21 (K): 0.094 -0.030 ----- -2.669 1.287 ----- RESID 22 (E): -0.771 0.016 ----- -3.245 -3.554 ----- RESID 23 (A): 3.426 -0.136 ----- -1.137 -3.125 ----- RESID 24 (K): 0.935 -0.298 ----- -2.571 -4.025 ----- RESID 25 (K): -2.671 -0.252 ----- -2.344 -2.102 ----- RESID 26 (R): -2.231 -0.026 ----- -3.333 -2.436 ----- RESID 27 (Y): -0.286 0.251 ----- -3.094 -3.157 ----- RESID 28 (P): ----- 0.235 ----- -1.733 -2.295 ----- RESID 29 (L): -0.780 0.082 ----- -3.002 -3.520 ----- RESID 30 (A): 3.954 -0.199 ----- -1.874 -2.910 ----- RESID 31 (Q): -0.245 -0.039 ----- -2.959 -3.258 ----- RESID 32 (V): 2.646 0.552 ----- -2.076 -3.978 ----- RESID 33 (L): 2.250 -0.331 ----- -0.853 -1.842 ----- RESID 34 (F): -3.873 -0.721 ----- -3.180 -2.715 ----- RESID 35 (K): -0.118 0.702 ----- -3.536 0.230 ----- RESID 36 (Q): -1.641 0.713 ----- -3.253 -0.717 ----- RESID 37 (K): 8.059 0.786 ----- -2.583 -2.059 ----- RESID 38 (V): 8.764 -0.050 ----- 0.239 -4.189 ----- RESID 39 (W): -0.640 0.392 ----- -4.419 0.323 ----- RESID 40 (D): -1.332 0.066 ----- -1.899 -1.810 ----- RESID 41 (R): 1.167 0.193 ----- -1.994 -2.454 ----- RESID 42 (K): 4.351 0.075 ----- -1.100 -3.395 ----- RESID 43 (R): 3.283 0.099 ----- -1.883 -1.247 ----- RESID 44 (K): 1.231 -0.152 ----- -1.854 -2.247 ----- RESID 45 (D): 2.436 -0.084 ----- -2.646 -2.268 ----- RESID 46 (E): 0.041 -0.194 ----- -2.591 -3.860 ----- RESID 47 (A): 4.706 0.016 ----- -2.455 -3.261 ----- RESID 48 (V): 1.925 0.620 ----- -3.092 -1.659 ----- RESID 49 (K): 2.538 0.382 ----- -4.030 ----- ----- RESID 50 (Q): -0.563 0.228 ----- -1.492 -8.867 ----- RESID 51 (Y): 7.522 0.319 ----- -2.809 -2.017 ----- RESID 52 (H): 0.270 0.225 ----- -2.075 -3.657 ----- RESID 53 (L): -0.230 0.589 ----- -2.298 -2.290 ----- RESID 54 (T): -2.496 0.421 ----- -3.990 -2.063 ----- RESID 55 (L): 2.775 -0.021 ----- -2.664 -2.054 ----- RESID 56 (R): -2.806 0.239 ----- -2.695 -1.762 ----- RESID 57 (E): -0.123 -0.222 ----- -2.078 -2.649 ----- RESID 58 (G): 1.691 ----- ----- -2.272 ----- ----- RESID 59 (S): 2.326 -0.100 ----- -2.555 -2.814 ----- RESID 60 (K): 0.433 0.145 ----- -2.655 -2.141 ----- RESID 61 (E): 0.454 0.131 ----- -3.196 -2.771 ----- RESID 62 (F): -0.290 -0.275 ----- -2.482 -4.000 ----- RESID 63 (G): 0.031 ----- ----- -2.193 ----- ----- RESID 64 (V): -2.129 0.145 ----- -3.001 -0.492 ----- RESID 65 (F): -4.886 0.719 ----- -2.466 -0.003 ----- RESID 66 (V): -2.273 1.181 ----- -5.752 0.625 ----- RESID 67 (T): 2.505 ----- ----- -4.286 -2.873 ----- RESID 68 (I): 0.696 0.220 ----- -2.062 -2.624 ----- RESID 69 (S): 1.456 0.503 ----- -3.417 -2.860 ----- RESID 70 (F): 2.726 -0.078 ----- -2.228 -1.303 ----- RESID 71 (D): 3.144 0.138 ----- -2.221 -3.750 ----- RESID 72 (P): ----- -0.202 ----- -2.254 -2.551 ----- RESID 73 (Y): -3.081 0.321 ----- -2.463 -2.837 ----- RESID 74 (S): 3.260 -0.104 ----- -1.801 -1.185 ----- RESID 75 (Q): -3.847 -0.336 ----- -1.372 -3.138 ----- RESID 76 (K): -1.336 0.106 ----- -2.118 -1.731 ----- RESID 77 (V): -0.752 0.047 ----- -2.476 -1.522 ----- RESID 78 (N): -1.336 0.093 ----- -2.950 -2.353 ----- RESID 79 (K): 0.211 -0.113 ----- -2.139 -3.443 ----- RESID 80 (I): 4.891 -0.066 ----- -2.194 -2.943 ----- RESID 81 (A): 3.737 0.235 ----- -2.946 -2.482 ----- RESID 82 (I): 2.632 0.712 ----- -2.738 -2.834 ----- RESID 83 (L): 0.226 0.078 ----- -1.988 -1.078 ----- RESID 84 (E): 1.533 0.036 ----- -0.995 -4.257 ----- RESID 85 (E): -3.502 -0.103 ----- -2.879 -2.586 ----- RESID 86 (Y): 3.940 -0.172 ----- -2.415 -2.802 ----- DATA CS_STAT_INFO N RMS: 2.919 ppm Count: 81 Average Difference: -0.621 +/- 2.870 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 79 Average Difference: -0.073 +/- 0.323 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.598 ppm Count: 84 Average Difference: 2.389 +/- 1.027 ppm DATA CS_STAT_INFO CB RMS: 2.733 ppm Count: 81 Average Difference: 2.357 +/- 1.391 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 29: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.598 120.598 123.625 -3.027 RESID 2 (E): CA 53.965 53.965 55.830 -1.865 RESID 2 (E): CB 27.978 27.978 30.062 -2.084 RESID 3 (E): N 120.984 120.984 124.133 -3.149 RESID 3 (E): HA 4.198 4.198 4.137 0.061 RESID 3 (E): CA 60.035 60.035 56.931 3.104 RESID 3 (E): CB 30.268 30.268 29.595 0.673 RESID 4 (T): N 117.936 117.936 107.959 9.977 RESID 4 (T): HA 4.665 4.665 4.451 0.214 RESID 4 (T): CA 57.307 57.307 59.286 -1.979 RESID 4 (T): CB 67.215 67.215 70.598 -3.383 RESID 5 (P): CA 60.740 60.740 63.751 -3.011 RESID 5 (P): CB 29.700 29.700 31.359 -1.659 RESID 6 (L): N 122.097 122.097 117.259 4.838 RESID 6 (L): HA 4.381 4.381 4.656 -0.275 RESID 6 (L): CA 53.015 53.015 54.324 -1.309 RESID 6 (L): CB 40.054 40.054 41.986 -1.932 RESID 8 (T): N 116.987 116.987 109.552 7.435 RESID 8 (T): HA 4.348 4.348 4.370 -0.022 RESID 8 (T): CA 59.340 59.340 60.670 -1.330 RESID 8 (T): CB 67.234 67.234 71.314 -4.080 RESID 9 (A): N 125.944 125.944 122.269 3.675 RESID 9 (A): HA 4.374 4.374 4.654 -0.280 RESID 9 (A): CA 50.009 50.009 52.262 -2.253 RESID 9 (A): CB 16.807 16.807 20.521 -3.714 RESID 10 (R): N 119.637 119.637 120.630 -0.993 RESID 10 (R): HA 4.323 4.323 4.510 -0.187 RESID 10 (R): CA 53.532 53.532 56.173 -2.641 RESID 10 (R): CB 28.492 28.492 30.566 -2.074 RESID 11 (H): N 119.667 119.667 118.692 0.975 RESID 11 (H): HA 4.717 4.717 4.816 -0.099 RESID 11 (H): CA 52.790 52.790 55.368 -2.578 RESID 11 (H): CB 27.033 27.033 31.700 -4.667 RESID 12 (M): N 122.280 122.280 126.967 -4.687 RESID 12 (M): HA 4.543 4.543 4.790 -0.247 RESID 12 (M): CA 53.058 53.058 55.322 -2.264 RESID 12 (M): CB 29.647 29.647 34.289 -4.642 RESID 13 (S): N 118.363 118.363 119.930 -1.567 RESID 13 (S): HA 4.515 4.515 4.534 -0.019 RESID 13 (S): CA 55.083 55.083 58.163 -3.080 RESID 13 (S): CB 62.243 62.243 64.686 -2.443 RESID 14 (K): N 123.039 123.039 122.590 0.449 RESID 14 (K): HA 3.926 3.926 3.880 0.046 RESID 14 (K): CA 55.880 55.880 58.247 -2.367 RESID 14 (K): CB 29.495 29.495 31.913 -2.418 RESID 15 (W): N 118.585 118.585 116.843 1.742 RESID 15 (W): HA 4.379 4.379 4.797 -0.418 RESID 15 (W): CA 55.569 55.569 56.717 -1.148 RESID 15 (W): CB 27.426 27.426 29.609 -2.183 RESID 16 (E): N 119.418 119.418 120.849 -1.431 RESID 16 (E): HA 2.976 2.976 3.634 -0.658 RESID 16 (E): CA 56.540 56.540 60.087 -3.547 RESID 16 (E): CB 27.787 27.787 29.332 -1.545 RESID 17 (E): N 117.377 117.377 118.306 -0.929 RESID 17 (E): HA 3.910 3.910 4.074 -0.164 RESID 17 (E): CA 56.898 56.898 59.407 -2.509 RESID 17 (E): CB 26.853 26.853 29.596 -2.744 RESID 18 (I): N 119.807 119.807 120.217 -0.410 RESID 18 (I): HA 3.668 3.668 3.661 0.007 RESID 18 (I): CA 62.745 62.745 65.533 -2.788 RESID 18 (I): CB 35.663 35.663 37.799 -2.136 RESID 19 (A): N 121.744 121.744 122.073 -0.329 RESID 19 (A): HA 3.955 3.955 3.883 0.072 RESID 19 (A): CA 53.443 53.443 55.343 -1.900 RESID 19 (A): CB 15.274 15.274 17.804 -2.530 RESID 20 (V): N 115.918 115.918 117.574 -1.656 RESID 20 (V): HA 3.399 3.399 3.610 -0.211 RESID 20 (V): CA 64.329 64.329 66.266 -1.937 RESID 20 (V): CB 29.404 29.404 30.994 -1.590 RESID 21 (K): N 119.785 119.785 120.387 -0.602 RESID 21 (K): HA 3.921 3.921 3.914 0.007 RESID 21 (K): CA 57.442 57.442 60.612 -3.170 RESID 21 (K): CB 33.512 33.512 32.365 1.147 RESID 22 (E): N 118.955 118.955 118.988 -0.033 RESID 22 (E): HA 4.069 4.069 4.074 -0.005 RESID 22 (E): CA 56.261 56.261 59.282 -3.021 RESID 22 (E): CB 26.096 26.096 29.352 -3.256 RESID 23 (A): N 122.253 122.253 119.709 2.544 RESID 23 (A): HA 4.101 4.101 4.312 -0.211 RESID 23 (A): CA 53.226 53.226 54.535 -1.309 RESID 23 (A): CB 15.509 15.509 18.681 -3.172 RESID 24 (K): N 116.889 116.889 115.575 1.314 RESID 24 (K): HA 4.019 4.019 4.323 -0.304 RESID 24 (K): CA 55.745 55.745 58.099 -2.354 RESID 24 (K): CB 29.185 29.185 33.244 -4.059 RESID 25 (K): N 117.772 117.772 120.354 -2.582 RESID 25 (K): HA 4.023 4.023 4.385 -0.362 RESID 25 (K): CA 56.340 56.340 58.177 -1.837 RESID 25 (K): CB 30.202 30.202 32.338 -2.136 RESID 26 (R): N 117.176 117.176 119.735 -2.559 RESID 26 (R): HA 4.057 4.057 4.045 0.012 RESID 26 (R): CA 53.991 53.991 57.443 -3.452 RESID 26 (R): CB 28.034 28.034 30.381 -2.347 RESID 27 (Y): N 117.344 117.344 117.777 -0.433 RESID 27 (Y): HA 5.082 5.082 4.923 0.159 RESID 27 (Y): CA 52.558 52.558 55.192 -2.634 RESID 27 (Y): CB 35.987 35.987 38.875 -2.888 RESID 28 (P): HA 4.749 4.749 4.360 0.389 RESID 28 (P): CA 62.393 62.393 64.956 -2.563 RESID 28 (P): CB 29.855 29.855 31.997 -2.142 RESID 29 (L): N 117.758 117.758 117.048 0.710 RESID 29 (L): HA 4.589 4.589 4.382 0.207 RESID 29 (L): CA 51.574 51.574 54.850 -3.276 RESID 29 (L): CB 38.890 38.890 41.786 -2.896 RESID 30 (A): N 122.493 122.493 117.793 4.700 RESID 30 (A): HA 4.851 4.851 4.673 0.178 RESID 30 (A): CA 48.855 48.855 50.735 -1.880 RESID 30 (A): CB 19.668 19.668 21.842 -2.174 RESID 31 (Q): N 118.936 118.936 118.068 0.868 RESID 31 (Q): HA 4.639 4.639 4.739 -0.100 RESID 31 (Q): CA 51.271 51.271 54.437 -3.166 RESID 31 (Q): CB 28.843 28.843 33.097 -4.255 RESID 32 (V): N 123.815 123.815 123.673 0.142 RESID 32 (V): HA 4.665 4.665 4.152 0.513 RESID 32 (V): CA 60.265 60.265 61.456 -1.192 RESID 32 (V): CB 28.878 28.878 33.361 -4.483 RESID 33 (L): N 128.709 128.709 121.201 7.508 RESID 33 (L): HA 4.242 4.242 4.825 -0.583 RESID 33 (L): CA 53.383 53.383 54.514 -1.131 RESID 33 (L): CB 41.123 41.123 42.107 -0.984 RESID 34 (F): N 114.779 114.779 119.644 -4.865 RESID 34 (F): HA 3.906 3.906 4.739 -0.833 RESID 34 (F): CA 53.915 53.915 57.556 -3.641 RESID 34 (F): CB 40.653 40.653 43.324 -2.671 RESID 35 (K): N 120.077 120.077 121.550 -1.473 RESID 35 (K): HA 5.238 5.238 4.636 0.602 RESID 35 (K): CA 52.297 52.297 56.085 -3.788 RESID 35 (K): CB 32.998 32.998 32.894 0.104 RESID 36 (Q): N 119.491 119.491 121.861 -2.370 RESID 36 (Q): HA 5.236 5.236 4.792 0.444 RESID 36 (Q): CA 52.197 52.197 54.828 -2.631 RESID 36 (Q): CB 30.609 30.609 33.404 -2.795 RESID 37 (K): N 128.471 128.471 120.219 8.252 RESID 37 (K): HA 4.795 4.795 4.593 0.202 RESID 37 (K): CA 54.661 54.661 55.253 -0.592 RESID 37 (K): CB 31.273 31.273 34.134 -2.861 RESID 38 (V): N 125.112 125.112 117.664 7.448 RESID 38 (V): HA 4.337 4.337 4.418 -0.081 RESID 38 (V): CA 60.252 60.252 62.598 -2.346 RESID 38 (V): CB 30.720 30.720 33.969 -3.249 RESID 39 (W): N 123.085 123.085 120.537 2.548 RESID 39 (W): HA 4.849 4.849 4.792 0.057 RESID 39 (W): CA 54.206 54.206 56.909 -2.703 RESID 39 (W): CB 30.461 30.461 32.044 -1.583 RESID 40 (D): N 123.000 123.000 122.569 0.431 RESID 40 (D): HA 5.128 5.128 4.603 0.525 RESID 40 (D): CA 51.105 51.105 53.889 -2.784 RESID 40 (D): CB 41.077 41.077 42.372 -1.295 RESID 41 (R): N 123.259 123.259 123.937 -0.678 RESID 41 (R): HA 4.548 4.548 4.567 -0.019 RESID 41 (R): CA 52.623 52.623 54.551 -1.928 RESID 41 (R): CB 31.417 31.417 32.191 -0.774 RESID 42 (K): N 124.798 124.798 118.608 6.190 RESID 42 (K): HA 4.688 4.688 4.356 0.332 RESID 42 (K): CA 53.773 53.773 54.769 -0.996 RESID 42 (K): CB 31.787 31.787 35.084 -3.297 RESID 43 (R): N 124.461 124.461 120.079 4.382 RESID 43 (R): HA 4.649 4.649 4.608 0.041 RESID 43 (R): CA 52.179 52.179 54.376 -2.197 RESID 43 (R): CB 30.149 30.149 31.507 -1.358 RESID 44 (K): N 121.297 121.297 121.508 -0.211 RESID 44 (K): HA 4.023 4.023 4.119 -0.096 RESID 44 (K): CA 56.636 56.636 58.701 -2.065 RESID 44 (K): CB 30.112 30.112 32.379 -2.267 RESID 45 (D): N 115.145 115.145 111.527 3.618 RESID 45 (D): HA 4.750 4.750 4.785 -0.035 RESID 45 (D): CA 51.100 51.100 53.486 -2.386 RESID 45 (D): CB 38.693 38.693 41.486 -2.793 RESID 46 (E): N 118.274 118.274 118.574 -0.300 RESID 46 (E): HA 4.467 4.467 4.601 -0.134 RESID 46 (E): CA 53.722 53.722 55.922 -2.200 RESID 46 (E): CB 30.070 30.070 33.639 -3.569 RESID 47 (A): N 127.506 127.506 120.512 6.994 RESID 47 (A): HA 4.694 4.694 4.439 0.255 RESID 47 (A): CA 48.108 48.108 51.164 -3.056 RESID 47 (A): CB 18.842 18.842 21.392 -2.550 RESID 48 (V): N 118.088 118.088 121.871 -3.783 RESID 48 (V): HA 5.345 5.345 4.974 0.371 RESID 48 (V): CA 57.625 57.625 60.921 -3.296 RESID 48 (V): CB 33.496 33.496 34.320 -0.824 RESID 49 (K): N 124.725 124.725 126.633 -1.908 RESID 49 (K): HA 5.357 5.357 4.621 0.736 RESID 49 (K): CA 52.039 52.039 54.937 -2.898 RESID 50 (Q): N 121.028 121.028 121.493 -0.465 RESID 50 (Q): HA 4.986 4.986 4.669 0.317 RESID 50 (Q): CA 52.113 52.113 56.326 -4.213 RESID 50 (Q): CB 23.684 23.684 30.240 -6.556 RESID 51 (Y): N 124.549 124.549 121.017 3.532 RESID 51 (Y): HA 5.218 5.218 4.779 0.439 RESID 51 (Y): CA 54.550 54.550 57.886 -3.336 RESID 51 (Y): CB 40.280 40.280 42.256 -1.976 RESID 52 (H): N 121.301 121.301 120.879 0.422 RESID 52 (H): HA 5.219 5.219 5.250 -0.031 RESID 52 (H): CA 51.708 51.708 55.512 -3.804 RESID 52 (H): CB 28.907 28.907 31.146 -2.239 RESID 53 (L): N 127.743 127.743 125.721 2.022 RESID 53 (L): HA 5.208 5.208 5.004 0.204 RESID 53 (L): CA 50.887 50.887 53.184 -2.297 RESID 53 (L): CB 42.084 42.084 44.310 -2.226 RESID 54 (T): N 117.996 117.996 113.565 4.431 RESID 54 (T): HA 4.600 4.600 4.465 0.135 RESID 54 (T): CA 59.774 59.774 60.887 -1.113 RESID 54 (T): CB 67.153 67.153 70.213 -3.060 RESID 55 (L): N 129.329 129.329 122.308 7.021 RESID 55 (L): HA 5.074 5.074 4.713 0.361 RESID 55 (L): CA 50.769 50.769 53.535 -2.766 RESID 55 (L): CB 42.090 42.090 45.654 -3.564 RESID 56 (R): N 117.231 117.231 120.478 -3.247 RESID 56 (R): HA 5.357 5.357 5.105 0.252 RESID 56 (R): CA 51.875 51.875 54.405 -2.530 RESID 56 (R): CB 31.945 31.945 32.963 -1.018 RESID 57 (E): N 128.411 128.411 128.812 -0.401 RESID 57 (E): HA 4.691 4.691 4.779 -0.088 RESID 57 (E): CA 52.864 52.864 54.714 -1.850 RESID 57 (E): CB 29.942 29.942 32.284 -2.342 RESID 58 (G): N 118.265 118.265 116.940 1.325 RESID 58 (G): CA 44.943 44.943 47.498 -2.555 RESID 59 (S): N 122.061 122.061 119.444 2.617 RESID 59 (S): HA 4.567 4.567 4.709 -0.142 RESID 59 (S): CA 55.730 55.730 57.719 -1.989 RESID 59 (S): CB 61.262 61.262 63.954 -2.692 RESID 60 (K): N 124.154 124.154 122.895 1.259 RESID 60 (K): HA 4.620 4.620 4.600 0.020 RESID 60 (K): CA 53.444 53.444 55.404 -1.960 RESID 60 (K): CB 32.144 32.144 35.165 -3.021 RESID 61 (E): N 125.701 125.701 123.115 2.586 RESID 61 (E): HA 5.514 5.514 5.508 0.006 RESID 61 (E): CA 52.106 52.106 54.932 -2.826 RESID 61 (E): CB 29.540 29.540 32.558 -3.018 RESID 62 (F): N 121.360 121.360 117.945 3.415 RESID 62 (F): HA 5.046 5.046 4.867 0.179 RESID 62 (F): CA 53.363 53.363 55.832 -2.469 RESID 62 (F): CB 37.799 37.799 40.947 -3.147 RESID 63 (G): N 107.546 107.546 110.413 -2.867 RESID 63 (G): CA 41.632 41.632 44.650 -3.018 RESID 64 (V): N 115.031 115.031 120.493 -5.462 RESID 64 (V): HA 5.020 5.020 4.731 0.289 RESID 64 (V): CA 57.030 57.030 58.666 -1.636 RESID 64 (V): CB 34.152 34.152 34.265 -0.113 RESID 65 (F): N 122.208 122.208 123.933 -1.725 RESID 65 (F): HA 5.632 5.632 5.230 0.402 RESID 65 (F): CA 54.000 54.000 56.238 -2.238 RESID 65 (F): CB 39.295 39.295 41.946 -2.651 RESID 66 (V): N 123.832 123.832 121.825 2.007 RESID 66 (V): HA 5.157 5.157 4.580 0.577 RESID 66 (V): CA 58.634 58.634 60.822 -2.188 RESID 66 (V): CB 32.312 32.312 34.442 -2.130 RESID 67 (T): N 125.293 125.293 124.302 0.991 RESID 67 (T): CA 57.150 57.150 61.818 -4.668 RESID 67 (T): CB 67.050 67.050 69.623 -2.573 RESID 68 (I): N 128.624 128.624 128.318 0.306 RESID 68 (I): HA 4.863 4.863 4.357 0.506 RESID 68 (I): CA 58.233 58.233 60.965 -2.732 RESID 68 (I): CB 39.314 39.314 40.336 -1.022 RESID 69 (S): N 122.023 122.023 123.232 -1.209 RESID 69 (S): HA 5.804 5.804 5.396 0.408 RESID 69 (S): CA 53.530 53.530 57.281 -3.751 RESID 69 (S): CB 61.921 61.921 64.737 -2.816 RESID 70 (F): N 123.800 123.800 122.051 1.749 RESID 70 (F): HA 5.377 5.377 5.495 -0.118 RESID 70 (F): CA 53.143 53.143 55.452 -2.309 RESID 70 (F): CB 40.368 40.368 41.300 -0.932 RESID 71 (D): N 121.547 121.547 119.383 2.164 RESID 71 (D): HA 5.099 5.099 5.133 -0.034 RESID 71 (D): CA 48.222 48.222 50.997 -2.775 RESID 71 (D): CB 40.845 40.845 43.842 -2.997 RESID 72 (P): HA 4.365 4.365 4.507 -0.142 RESID 72 (P): CA 61.599 61.599 64.381 -2.782 RESID 72 (P): CB 29.666 29.666 32.077 -2.411 RESID 73 (Y): N 118.085 118.085 120.104 -2.019 RESID 73 (Y): HA 4.626 4.626 4.306 0.320 RESID 73 (Y): CA 57.330 57.330 60.367 -3.037 RESID 73 (Y): CB 35.580 35.580 38.064 -2.484 RESID 74 (S): N 113.942 113.942 110.832 3.110 RESID 74 (S): HA 4.506 4.506 4.632 -0.126 RESID 74 (S): CA 56.253 56.253 57.825 -1.573 RESID 74 (S): CB 62.670 62.670 63.973 -1.303 RESID 75 (Q): N 115.717 115.717 119.362 -3.645 RESID 75 (Q): HA 4.244 4.244 4.602 -0.358 RESID 75 (Q): CA 55.572 55.572 57.078 -1.506 RESID 75 (Q): CB 23.623 23.623 27.399 -3.776 RESID 76 (K): N 119.205 119.205 119.094 0.111 RESID 76 (K): HA 4.444 4.444 4.435 0.009 RESID 76 (K): CA 54.013 54.013 55.737 -1.724 RESID 76 (K): CB 31.375 31.375 33.520 -2.145 RESID 77 (V): N 125.587 125.587 125.843 -0.256 RESID 77 (V): HA 4.004 4.004 3.995 0.009 RESID 77 (V): CA 61.558 61.558 63.386 -1.828 RESID 77 (V): CB 30.401 30.401 31.519 -1.118 RESID 78 (N): N 126.604 126.604 127.336 -0.732 RESID 78 (N): HA 4.950 4.950 4.664 0.286 RESID 78 (N): CA 51.577 51.577 55.252 -3.675 RESID 78 (N): CB 37.361 37.361 39.418 -2.057 RESID 79 (K): N 118.463 118.463 116.553 1.910 RESID 79 (K): HA 4.618 4.618 4.568 0.050 RESID 79 (K): CA 53.572 53.572 55.628 -2.056 RESID 79 (K): CB 33.529 33.529 36.117 -2.588 RESID 80 (I): N 123.294 123.294 119.841 3.453 RESID 80 (I): HA 5.071 5.071 5.133 -0.062 RESID 80 (I): CA 57.696 57.696 59.273 -1.577 RESID 80 (I): CB 38.260 38.260 40.984 -2.724 RESID 81 (A): N 130.466 130.466 126.684 3.782 RESID 81 (A): HA 5.036 5.036 4.756 0.280 RESID 81 (A): CA 48.222 48.222 51.150 -2.928 RESID 81 (A): CB 20.074 20.074 22.284 -2.210 RESID 82 (I): N 122.249 122.249 119.779 2.470 RESID 82 (I): HA 5.242 5.242 4.920 0.322 RESID 82 (I): CA 57.675 57.675 59.922 -2.247 RESID 82 (I): CB 37.792 37.792 41.412 -3.620 RESID 83 (L): N 129.605 129.605 126.566 3.039 RESID 83 (L): HA 4.954 4.954 4.973 -0.019 RESID 83 (L): CA 51.332 51.332 54.092 -2.760 RESID 83 (L): CB 43.475 43.475 46.747 -3.272 RESID 84 (E): N 125.594 125.594 124.839 0.755 RESID 84 (E): HA 4.712 4.712 4.761 -0.049 RESID 84 (E): CA 54.390 54.390 54.948 -0.558 RESID 84 (E): CB 28.122 28.122 33.185 -5.063 RESID 85 (E): N 123.904 123.904 123.255 0.649 RESID 85 (E): HA 4.429 4.429 4.201 0.228 RESID 85 (E): CA 53.896 53.896 55.560 -1.665 RESID 85 (E): CB 28.642 28.642 31.203 -2.561 RESID 86 (Y): N 123.323 123.323 119.253 4.070 RESID 86 (Y): HA 4.721 4.721 4.735 -0.014 RESID 86 (Y): CA 53.909 53.909 57.540 -3.631 RESID 86 (Y): CB 36.596 36.596 40.126 -3.530 N HA C CA CB H RESID 3 (E): -3.149 0.061 ----- 3.104 0.673 ----- RESID 4 (T): 9.977 0.214 ----- -1.979 -3.383 ----- RESID 5 (P): ----- ----- ----- -3.011 -1.659 ----- RESID 6 (L): 4.838 -0.275 ----- -1.309 -1.932 ----- RESID 8 (T): 7.435 -0.022 ----- -1.330 -4.080 ----- RESID 9 (A): 3.675 -0.280 ----- -2.253 -3.714 ----- RESID 10 (R): -0.993 -0.187 ----- -2.641 -2.074 ----- RESID 11 (H): 0.975 -0.099 ----- -2.578 -4.667 ----- RESID 12 (M): -4.687 -0.247 ----- -2.264 -4.642 ----- RESID 13 (S): -1.567 -0.019 ----- -3.080 -2.443 ----- RESID 14 (K): 0.449 0.046 ----- -2.367 -2.418 ----- RESID 15 (W): 1.742 -0.418 ----- -1.148 -2.183 ----- RESID 16 (E): -1.431 -0.658 ----- -3.547 -1.545 ----- RESID 17 (E): -0.929 -0.164 ----- -2.509 -2.744 ----- RESID 18 (I): -0.410 0.007 ----- -2.788 -2.136 ----- RESID 19 (A): -0.329 0.072 ----- -1.900 -2.530 ----- RESID 20 (V): -1.656 -0.211 ----- -1.937 -1.590 ----- RESID 21 (K): -0.602 0.007 ----- -3.170 1.147 ----- RESID 22 (E): -0.033 -0.005 ----- -3.021 -3.256 ----- RESID 23 (A): 2.544 -0.211 ----- -1.309 -3.172 ----- RESID 24 (K): 1.314 -0.304 ----- -2.354 -4.059 ----- RESID 25 (K): -2.582 -0.362 ----- -1.837 -2.136 ----- RESID 26 (R): -2.559 0.012 ----- -3.452 -2.347 ----- RESID 27 (Y): -0.433 0.159 ----- -2.634 -2.888 ----- RESID 28 (P): ----- 0.389 ----- -2.563 -2.142 ----- RESID 29 (L): 0.710 0.207 ----- -3.276 -2.896 ----- RESID 30 (A): 4.700 0.178 ----- -1.880 -2.174 ----- RESID 31 (Q): 0.868 -0.100 ----- -3.166 -4.255 ----- RESID 32 (V): 0.142 0.513 ----- -1.192 -4.483 ----- RESID 33 (L): 7.508 -0.583 ----- -1.131 -0.984 ----- RESID 34 (F): -4.865 -0.833 ----- -3.641 -2.671 ----- RESID 35 (K): -1.473 0.602 ----- -3.788 0.104 ----- RESID 36 (Q): -2.370 0.444 ----- -2.631 -2.795 ----- RESID 37 (K): 8.252 0.202 ----- -0.592 -2.861 ----- RESID 38 (V): 7.448 -0.081 ----- -2.346 -3.249 ----- RESID 39 (W): 2.548 0.057 ----- -2.703 -1.583 ----- RESID 40 (D): 0.431 0.525 ----- -2.784 -1.295 ----- RESID 41 (R): -0.678 -0.019 ----- -1.928 -0.774 ----- RESID 42 (K): 6.190 0.332 ----- -0.996 -3.297 ----- RESID 43 (R): 4.382 0.041 ----- -2.197 -1.358 ----- RESID 44 (K): -0.211 -0.096 ----- -2.065 -2.267 ----- RESID 45 (D): 3.618 -0.035 ----- -2.386 -2.793 ----- RESID 46 (E): -0.300 -0.134 ----- -2.200 -3.569 ----- RESID 47 (A): 6.994 0.255 ----- -3.056 -2.550 ----- RESID 48 (V): -3.783 0.371 ----- -3.296 -0.824 ----- RESID 49 (K): -1.908 0.736 ----- -2.898 ----- ----- RESID 50 (Q): -0.465 0.317 ----- -4.213 -6.556 ----- RESID 51 (Y): 3.532 0.439 ----- -3.336 -1.976 ----- RESID 52 (H): 0.422 -0.031 ----- -3.804 -2.239 ----- RESID 53 (L): 2.022 0.204 ----- -2.297 -2.226 ----- RESID 54 (T): 4.431 0.135 ----- -1.113 -3.060 ----- RESID 55 (L): 7.021 0.361 ----- -2.766 -3.564 ----- RESID 56 (R): -3.247 0.252 ----- -2.530 -1.018 ----- RESID 57 (E): -0.401 -0.088 ----- -1.850 -2.342 ----- RESID 58 (G): 1.325 ----- ----- -2.555 ----- ----- RESID 59 (S): 2.617 -0.142 ----- -1.989 -2.692 ----- RESID 60 (K): 1.259 0.020 ----- -1.960 -3.021 ----- RESID 61 (E): 2.586 0.006 ----- -2.826 -3.018 ----- RESID 62 (F): 3.415 0.179 ----- -2.469 -3.147 ----- RESID 63 (G): -2.867 ----- ----- -3.018 ----- ----- RESID 64 (V): -5.462 0.289 ----- -1.636 -0.113 ----- RESID 65 (F): -1.725 0.402 ----- -2.238 -2.651 ----- RESID 66 (V): 2.007 0.577 ----- -2.188 -2.130 ----- RESID 67 (T): 0.991 ----- ----- -4.668 -2.573 ----- RESID 68 (I): 0.306 0.506 ----- -2.732 -1.022 ----- RESID 69 (S): -1.209 0.408 ----- -3.751 -2.816 ----- RESID 70 (F): 1.749 -0.118 ----- -2.309 -0.932 ----- RESID 71 (D): 2.164 -0.034 ----- -2.775 -2.997 ----- RESID 72 (P): ----- -0.142 ----- -2.782 -2.411 ----- RESID 73 (Y): -2.019 0.320 ----- -3.037 -2.484 ----- RESID 74 (S): 3.110 -0.126 ----- -1.573 -1.303 ----- RESID 75 (Q): -3.645 -0.358 ----- -1.506 -3.776 ----- RESID 76 (K): 0.111 0.009 ----- -1.724 -2.145 ----- RESID 77 (V): -0.256 0.009 ----- -1.828 -1.118 ----- RESID 78 (N): -0.732 0.286 ----- -3.675 -2.057 ----- RESID 79 (K): 1.910 0.050 ----- -2.056 -2.588 ----- RESID 80 (I): 3.453 -0.062 ----- -1.577 -2.724 ----- RESID 81 (A): 3.782 0.280 ----- -2.928 -2.210 ----- RESID 82 (I): 2.470 0.322 ----- -2.247 -3.620 ----- RESID 83 (L): 3.039 -0.019 ----- -2.760 -3.272 ----- RESID 84 (E): 0.755 -0.049 ----- -0.558 -5.063 ----- RESID 85 (E): 0.649 0.228 ----- -1.665 -2.561 ----- RESID 86 (Y): 4.070 -0.014 ----- -3.631 -3.530 ----- DATA CS_STAT_INFO N RMS: 3.368 ppm Count: 81 Average Difference: -1.036 +/- 3.224 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 79 Average Difference: -0.057 +/- 0.290 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.568 ppm Count: 84 Average Difference: 2.363 +/- 1.012 ppm DATA CS_STAT_INFO CB RMS: 2.771 ppm Count: 81 Average Difference: 2.488 +/- 1.227 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 30: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.598 120.598 122.788 -2.190 RESID 2 (E): CA 53.965 53.965 56.603 -2.638 RESID 2 (E): CB 27.978 27.978 29.809 -1.831 RESID 3 (E): N 120.984 120.984 123.398 -2.414 RESID 3 (E): HA 4.198 4.198 4.259 -0.061 RESID 3 (E): CA 60.035 60.035 57.128 2.907 RESID 3 (E): CB 30.268 30.268 30.787 -0.519 RESID 4 (T): N 117.936 117.936 109.420 8.516 RESID 4 (T): HA 4.665 4.665 4.520 0.145 RESID 4 (T): CA 57.307 57.307 58.738 -1.431 RESID 4 (T): CB 67.215 67.215 70.708 -3.493 RESID 5 (P): CA 60.740 60.740 63.020 -2.280 RESID 5 (P): CB 29.700 29.700 30.867 -1.167 RESID 6 (L): N 122.097 122.097 125.515 -3.418 RESID 6 (L): HA 4.381 4.381 4.723 -0.342 RESID 6 (L): CA 53.015 53.015 53.760 -0.745 RESID 6 (L): CB 40.054 40.054 43.361 -3.307 RESID 8 (T): N 116.987 116.987 113.495 3.492 RESID 8 (T): HA 4.348 4.348 4.477 -0.129 RESID 8 (T): CA 59.340 59.340 62.749 -3.409 RESID 8 (T): CB 67.234 67.234 70.338 -3.104 RESID 9 (A): N 125.944 125.944 125.477 0.467 RESID 9 (A): HA 4.374 4.374 4.515 -0.141 RESID 9 (A): CA 50.009 50.009 51.895 -1.886 RESID 9 (A): CB 16.807 16.807 19.698 -2.890 RESID 10 (R): N 119.637 119.637 122.759 -3.122 RESID 10 (R): HA 4.323 4.323 4.313 0.010 RESID 10 (R): CA 53.532 53.532 56.669 -3.137 RESID 10 (R): CB 28.492 28.492 28.920 -0.428 RESID 11 (H): N 119.667 119.667 119.961 -0.294 RESID 11 (H): HA 4.717 4.717 4.697 0.020 RESID 11 (H): CA 52.790 52.790 55.905 -3.115 RESID 11 (H): CB 27.033 27.033 32.070 -5.037 RESID 12 (M): N 122.280 122.280 124.550 -2.270 RESID 12 (M): HA 4.543 4.543 4.909 -0.366 RESID 12 (M): CA 53.058 53.058 54.135 -1.077 RESID 12 (M): CB 29.647 29.647 35.688 -6.041 RESID 13 (S): N 118.363 118.363 116.052 2.311 RESID 13 (S): HA 4.515 4.515 4.496 0.019 RESID 13 (S): CA 55.083 55.083 58.116 -3.033 RESID 13 (S): CB 62.243 62.243 64.349 -2.106 RESID 14 (K): N 123.039 123.039 124.624 -1.585 RESID 14 (K): HA 3.926 3.926 3.831 0.095 RESID 14 (K): CA 55.880 55.880 58.706 -2.826 RESID 14 (K): CB 29.495 29.495 31.957 -2.462 RESID 15 (W): N 118.585 118.585 116.134 2.451 RESID 15 (W): HA 4.379 4.379 4.900 -0.521 RESID 15 (W): CA 55.569 55.569 56.207 -0.638 RESID 15 (W): CB 27.426 27.426 29.622 -2.196 RESID 16 (E): N 119.418 119.418 121.688 -2.270 RESID 16 (E): HA 2.976 2.976 3.091 -0.115 RESID 16 (E): CA 56.540 56.540 60.169 -3.630 RESID 16 (E): CB 27.787 27.787 29.241 -1.454 RESID 17 (E): N 117.377 117.377 117.744 -0.367 RESID 17 (E): HA 3.910 3.910 4.028 -0.118 RESID 17 (E): CA 56.898 56.898 59.291 -2.393 RESID 17 (E): CB 26.853 26.853 29.642 -2.789 RESID 18 (I): N 119.807 119.807 120.142 -0.335 RESID 18 (I): HA 3.668 3.668 3.744 -0.076 RESID 18 (I): CA 62.745 62.745 65.113 -2.368 RESID 18 (I): CB 35.663 35.663 37.732 -2.069 RESID 19 (A): N 121.744 121.744 121.375 0.369 RESID 19 (A): HA 3.955 3.955 4.063 -0.108 RESID 19 (A): CA 53.443 53.443 55.476 -2.033 RESID 19 (A): CB 15.274 15.274 18.441 -3.167 RESID 20 (V): N 115.918 115.918 118.945 -3.027 RESID 20 (V): HA 3.399 3.399 3.648 -0.249 RESID 20 (V): CA 64.329 64.329 66.150 -1.821 RESID 20 (V): CB 29.404 29.404 31.433 -2.029 RESID 21 (K): N 119.785 119.785 118.883 0.902 RESID 21 (K): HA 3.921 3.921 3.972 -0.051 RESID 21 (K): CA 57.442 57.442 59.732 -2.290 RESID 21 (K): CB 33.512 33.512 31.848 1.664 RESID 22 (E): N 118.955 118.955 119.570 -0.615 RESID 22 (E): HA 4.069 4.069 4.125 -0.056 RESID 22 (E): CA 56.261 56.261 58.833 -2.572 RESID 22 (E): CB 26.096 26.096 29.035 -2.939 RESID 23 (A): N 122.253 122.253 119.344 2.909 RESID 23 (A): HA 4.101 4.101 4.362 -0.261 RESID 23 (A): CA 53.226 53.226 53.947 -0.721 RESID 23 (A): CB 15.509 15.509 18.755 -3.246 RESID 24 (K): N 116.889 116.889 115.083 1.806 RESID 24 (K): HA 4.019 4.019 4.467 -0.448 RESID 24 (K): CA 55.745 55.745 57.610 -1.865 RESID 24 (K): CB 29.185 29.185 33.649 -4.464 RESID 25 (K): N 117.772 117.772 122.796 -5.024 RESID 25 (K): HA 4.023 4.023 4.067 -0.044 RESID 25 (K): CA 56.340 56.340 59.357 -3.017 RESID 25 (K): CB 30.202 30.202 32.417 -2.215 RESID 26 (R): N 117.176 117.176 118.105 -0.929 RESID 26 (R): HA 4.057 4.057 4.049 0.008 RESID 26 (R): CA 53.991 53.991 57.444 -3.453 RESID 26 (R): CB 28.034 28.034 30.656 -2.622 RESID 27 (Y): N 117.344 117.344 117.558 -0.214 RESID 27 (Y): HA 5.082 5.082 4.876 0.206 RESID 27 (Y): CA 52.558 52.558 55.514 -2.956 RESID 27 (Y): CB 35.987 35.987 38.775 -2.788 RESID 28 (P): HA 4.749 4.749 4.378 0.371 RESID 28 (P): CA 62.393 62.393 64.578 -2.184 RESID 28 (P): CB 29.855 29.855 32.270 -2.415 RESID 29 (L): N 117.758 117.758 118.680 -0.922 RESID 29 (L): HA 4.589 4.589 4.339 0.250 RESID 29 (L): CA 51.574 51.574 55.733 -4.159 RESID 29 (L): CB 38.890 38.890 40.995 -2.105 RESID 30 (A): N 122.493 122.493 118.965 3.528 RESID 30 (A): HA 4.851 4.851 4.504 0.347 RESID 30 (A): CA 48.855 48.855 51.791 -2.936 RESID 30 (A): CB 19.668 19.668 20.256 -0.588 RESID 31 (Q): N 118.936 118.936 118.106 0.830 RESID 31 (Q): HA 4.639 4.639 4.699 -0.060 RESID 31 (Q): CA 51.271 51.271 53.558 -2.287 RESID 31 (Q): CB 28.843 28.843 31.878 -3.035 RESID 32 (V): N 123.815 123.815 122.762 1.053 RESID 32 (V): HA 4.665 4.665 3.916 0.749 RESID 32 (V): CA 60.265 60.265 62.576 -2.311 RESID 32 (V): CB 28.878 28.878 32.835 -3.957 RESID 33 (L): N 128.709 128.709 123.261 5.448 RESID 33 (L): HA 4.242 4.242 4.807 -0.565 RESID 33 (L): CA 53.383 53.383 54.661 -1.278 RESID 33 (L): CB 41.123 41.123 42.028 -0.905 RESID 34 (F): N 114.779 114.779 119.708 -4.929 RESID 34 (F): HA 3.906 3.906 4.588 -0.682 RESID 34 (F): CA 53.915 53.915 57.653 -3.738 RESID 34 (F): CB 40.653 40.653 42.969 -2.316 RESID 35 (K): N 120.077 120.077 121.752 -1.675 RESID 35 (K): HA 5.238 5.238 4.690 0.548 RESID 35 (K): CA 52.297 52.297 55.650 -3.353 RESID 35 (K): CB 32.998 32.998 33.969 -0.971 RESID 36 (Q): N 119.491 119.491 122.986 -3.495 RESID 36 (Q): HA 5.236 5.236 4.837 0.399 RESID 36 (Q): CA 52.197 52.197 54.701 -2.504 RESID 36 (Q): CB 30.609 30.609 33.327 -2.718 RESID 37 (K): N 128.471 128.471 121.621 6.850 RESID 37 (K): HA 4.795 4.795 4.619 0.176 RESID 37 (K): CA 54.661 54.661 55.544 -0.883 RESID 37 (K): CB 31.273 31.273 33.918 -2.645 RESID 38 (V): N 125.112 125.112 117.286 7.826 RESID 38 (V): HA 4.337 4.337 4.576 -0.239 RESID 38 (V): CA 60.252 60.252 60.904 -0.652 RESID 38 (V): CB 30.720 30.720 33.885 -3.165 RESID 39 (W): N 123.085 123.085 124.361 -1.276 RESID 39 (W): HA 4.849 4.849 4.718 0.131 RESID 39 (W): CA 54.206 54.206 56.663 -2.457 RESID 39 (W): CB 30.461 30.461 29.379 1.082 RESID 40 (D): N 123.000 123.000 129.951 -6.951 RESID 40 (D): HA 5.128 5.128 4.821 0.307 RESID 40 (D): CA 51.105 51.105 54.854 -3.749 RESID 40 (D): CB 41.077 41.077 41.680 -0.603 RESID 41 (R): N 123.259 123.259 122.843 0.416 RESID 41 (R): HA 4.548 4.548 4.355 0.193 RESID 41 (R): CA 52.623 52.623 54.263 -1.640 RESID 41 (R): CB 31.417 31.417 33.457 -2.040 RESID 42 (K): N 124.798 124.798 121.318 3.480 RESID 42 (K): HA 4.688 4.688 4.352 0.336 RESID 42 (K): CA 53.773 53.773 54.874 -1.101 RESID 42 (K): CB 31.787 31.787 35.146 -3.359 RESID 43 (R): N 124.461 124.461 123.190 1.271 RESID 43 (R): HA 4.649 4.649 4.738 -0.089 RESID 43 (R): CA 52.179 52.179 55.142 -2.962 RESID 43 (R): CB 30.149 30.149 31.523 -1.374 RESID 44 (K): N 121.297 121.297 120.347 0.950 RESID 44 (K): HA 4.023 4.023 4.087 -0.064 RESID 44 (K): CA 56.636 56.636 59.107 -2.471 RESID 44 (K): CB 30.112 30.112 32.497 -2.385 RESID 45 (D): N 115.145 115.145 111.448 3.697 RESID 45 (D): HA 4.750 4.750 4.864 -0.114 RESID 45 (D): CA 51.100 51.100 53.693 -2.593 RESID 45 (D): CB 38.693 38.693 42.044 -3.351 RESID 46 (E): N 118.274 118.274 117.595 0.679 RESID 46 (E): HA 4.467 4.467 4.791 -0.324 RESID 46 (E): CA 53.722 53.722 55.030 -1.308 RESID 46 (E): CB 30.070 30.070 33.342 -3.272 RESID 47 (A): N 127.506 127.506 120.322 7.184 RESID 47 (A): HA 4.694 4.694 4.374 0.320 RESID 47 (A): CA 48.108 48.108 50.920 -2.812 RESID 47 (A): CB 18.842 18.842 21.703 -2.861 RESID 48 (V): N 118.088 118.088 114.276 3.812 RESID 48 (V): HA 5.345 5.345 5.169 0.176 RESID 48 (V): CA 57.625 57.625 60.877 -3.252 RESID 48 (V): CB 33.496 33.496 35.121 -1.625 RESID 49 (K): N 124.725 124.725 125.988 -1.263 RESID 49 (K): HA 5.357 5.357 4.628 0.729 RESID 49 (K): CA 52.039 52.039 55.173 -3.134 RESID 50 (Q): N 121.028 121.028 121.022 0.006 RESID 50 (Q): HA 4.986 4.986 4.616 0.370 RESID 50 (Q): CA 52.113 52.113 56.312 -4.199 RESID 50 (Q): CB 23.684 23.684 29.944 -6.260 RESID 51 (Y): N 124.549 124.549 116.340 8.209 RESID 51 (Y): HA 5.218 5.218 4.778 0.440 RESID 51 (Y): CA 54.550 54.550 57.193 -2.643 RESID 51 (Y): CB 40.280 40.280 42.203 -1.923 RESID 52 (H): N 121.301 121.301 122.571 -1.270 RESID 52 (H): HA 5.219 5.219 5.263 -0.044 RESID 52 (H): CA 51.708 51.708 53.512 -1.804 RESID 52 (H): CB 28.907 28.907 30.948 -2.041 RESID 53 (L): N 127.743 127.743 127.276 0.467 RESID 53 (L): HA 5.208 5.208 4.795 0.413 RESID 53 (L): CA 50.887 50.887 52.831 -1.944 RESID 53 (L): CB 42.084 42.084 44.739 -2.655 RESID 54 (T): N 117.996 117.996 117.054 0.942 RESID 54 (T): HA 4.600 4.600 4.554 0.046 RESID 54 (T): CA 59.774 59.774 61.649 -1.875 RESID 54 (T): CB 67.153 67.153 69.273 -2.120 RESID 55 (L): N 129.329 129.329 127.479 1.850 RESID 55 (L): HA 5.074 5.074 4.778 0.296 RESID 55 (L): CA 50.769 50.769 53.752 -2.983 RESID 55 (L): CB 42.090 42.090 43.547 -1.457 RESID 56 (R): N 117.231 117.231 121.776 -4.545 RESID 56 (R): HA 5.357 5.357 4.972 0.385 RESID 56 (R): CA 51.875 51.875 54.399 -2.524 RESID 56 (R): CB 31.945 31.945 33.638 -1.692 RESID 57 (E): N 128.411 128.411 127.813 0.598 RESID 57 (E): HA 4.691 4.691 4.733 -0.042 RESID 57 (E): CA 52.864 52.864 55.140 -2.276 RESID 57 (E): CB 29.942 29.942 31.650 -1.708 RESID 58 (G): N 118.265 118.265 117.046 1.219 RESID 58 (G): CA 44.943 44.943 47.196 -2.253 RESID 59 (S): N 122.061 122.061 117.177 4.884 RESID 59 (S): HA 4.567 4.567 4.670 -0.103 RESID 59 (S): CA 55.730 55.730 58.083 -2.353 RESID 59 (S): CB 61.262 61.262 63.980 -2.718 RESID 60 (K): N 124.154 124.154 121.637 2.517 RESID 60 (K): HA 4.620 4.620 4.645 -0.025 RESID 60 (K): CA 53.444 53.444 56.142 -2.698 RESID 60 (K): CB 32.144 32.144 35.659 -3.515 RESID 61 (E): N 125.701 125.701 123.724 1.977 RESID 61 (E): HA 5.514 5.514 5.461 0.053 RESID 61 (E): CA 52.106 52.106 55.467 -3.361 RESID 61 (E): CB 29.540 29.540 32.507 -2.967 RESID 62 (F): N 121.360 121.360 120.469 0.891 RESID 62 (F): HA 5.046 5.046 4.856 0.190 RESID 62 (F): CA 53.363 53.363 56.003 -2.640 RESID 62 (F): CB 37.799 37.799 40.994 -3.195 RESID 63 (G): N 107.546 107.546 106.096 1.450 RESID 63 (G): CA 41.632 41.632 43.489 -1.857 RESID 64 (V): N 115.031 115.031 116.247 -1.216 RESID 64 (V): HA 5.020 5.020 4.760 0.260 RESID 64 (V): CA 57.030 57.030 60.061 -3.031 RESID 64 (V): CB 34.152 34.152 35.907 -1.755 RESID 65 (F): N 122.208 122.208 120.393 1.815 RESID 65 (F): HA 5.632 5.632 5.336 0.296 RESID 65 (F): CA 54.000 54.000 57.045 -3.045 RESID 65 (F): CB 39.295 39.295 42.815 -3.520 RESID 66 (V): N 123.832 123.832 125.831 -1.999 RESID 66 (V): HA 5.157 5.157 4.505 0.652 RESID 66 (V): CA 58.634 58.634 61.591 -2.957 RESID 66 (V): CB 32.312 32.312 33.097 -0.785 RESID 67 (T): N 125.293 125.293 124.351 0.942 RESID 67 (T): CA 57.150 57.150 63.872 -6.722 RESID 67 (T): CB 67.050 67.050 69.202 -2.152 RESID 68 (I): N 128.624 128.624 129.675 -1.051 RESID 68 (I): HA 4.863 4.863 4.445 0.418 RESID 68 (I): CA 58.233 58.233 60.361 -2.128 RESID 68 (I): CB 39.314 39.314 39.350 -0.036 RESID 69 (S): N 122.023 122.023 123.007 -0.984 RESID 69 (S): HA 5.804 5.804 5.071 0.733 RESID 69 (S): CA 53.530 53.530 59.325 -5.795 RESID 69 (S): CB 61.921 61.921 63.696 -1.775 RESID 70 (F): N 123.800 123.800 123.622 0.178 RESID 70 (F): HA 5.377 5.377 4.919 0.458 RESID 70 (F): CA 53.143 53.143 55.590 -2.447 RESID 70 (F): CB 40.368 40.368 40.759 -0.391 RESID 71 (D): N 121.547 121.547 119.057 2.490 RESID 71 (D): HA 5.099 5.099 5.122 -0.023 RESID 71 (D): CA 48.222 48.222 50.838 -2.616 RESID 71 (D): CB 40.845 40.845 44.630 -3.785 RESID 72 (P): HA 4.365 4.365 4.509 -0.144 RESID 72 (P): CA 61.599 61.599 64.151 -2.552 RESID 72 (P): CB 29.666 29.666 32.115 -2.449 RESID 73 (Y): N 118.085 118.085 120.336 -2.251 RESID 73 (Y): HA 4.626 4.626 4.295 0.331 RESID 73 (Y): CA 57.330 57.330 60.582 -3.252 RESID 73 (Y): CB 35.580 35.580 38.569 -2.989 RESID 74 (S): N 113.942 113.942 110.341 3.601 RESID 74 (S): HA 4.506 4.506 4.662 -0.156 RESID 74 (S): CA 56.253 56.253 58.133 -1.880 RESID 74 (S): CB 62.670 62.670 64.152 -1.482 RESID 75 (Q): N 115.717 115.717 118.951 -3.234 RESID 75 (Q): HA 4.244 4.244 4.631 -0.387 RESID 75 (Q): CA 55.572 55.572 57.187 -1.615 RESID 75 (Q): CB 23.623 23.623 27.512 -3.889 RESID 76 (K): N 119.205 119.205 120.315 -1.110 RESID 76 (K): HA 4.444 4.444 4.536 -0.092 RESID 76 (K): CA 54.013 54.013 55.905 -1.892 RESID 76 (K): CB 31.375 31.375 33.784 -2.409 RESID 77 (V): N 125.587 125.587 121.634 3.953 RESID 77 (V): HA 4.004 4.004 4.044 -0.040 RESID 77 (V): CA 61.558 61.558 62.069 -0.511 RESID 77 (V): CB 30.401 30.401 33.402 -3.001 RESID 78 (N): N 126.604 126.604 127.339 -0.735 RESID 78 (N): HA 4.950 4.950 4.836 0.114 RESID 78 (N): CA 51.577 51.577 54.688 -3.111 RESID 78 (N): CB 37.361 37.361 40.147 -2.786 RESID 79 (K): N 118.463 118.463 118.643 -0.180 RESID 79 (K): HA 4.618 4.618 4.695 -0.077 RESID 79 (K): CA 53.572 53.572 55.463 -1.891 RESID 79 (K): CB 33.529 33.529 37.101 -3.572 RESID 80 (I): N 123.294 123.294 120.474 2.820 RESID 80 (I): HA 5.071 5.071 4.977 0.094 RESID 80 (I): CA 57.696 57.696 59.687 -1.991 RESID 80 (I): CB 38.260 38.260 39.679 -1.419 RESID 81 (A): N 130.466 130.466 129.337 1.129 RESID 81 (A): HA 5.036 5.036 4.798 0.238 RESID 81 (A): CA 48.222 48.222 50.703 -2.482 RESID 81 (A): CB 20.074 20.074 22.646 -2.572 RESID 82 (I): N 122.249 122.249 120.101 2.148 RESID 82 (I): HA 5.242 5.242 4.669 0.573 RESID 82 (I): CA 57.675 57.675 59.482 -1.807 RESID 82 (I): CB 37.792 37.792 40.277 -2.485 RESID 83 (L): N 129.605 129.605 128.937 0.668 RESID 83 (L): HA 4.954 4.954 5.046 -0.092 RESID 83 (L): CA 51.332 51.332 53.477 -2.145 RESID 83 (L): CB 43.475 43.475 45.689 -2.214 RESID 84 (E): N 125.594 125.594 119.009 6.585 RESID 84 (E): HA 4.712 4.712 4.700 0.012 RESID 84 (E): CA 54.390 54.390 55.095 -0.705 RESID 84 (E): CB 28.122 28.122 32.996 -4.874 RESID 85 (E): N 123.904 123.904 124.457 -0.553 RESID 85 (E): HA 4.429 4.429 4.512 -0.083 RESID 85 (E): CA 53.896 53.896 56.185 -2.289 RESID 85 (E): CB 28.642 28.642 30.880 -2.238 RESID 86 (Y): N 123.323 123.323 120.722 2.601 RESID 86 (Y): HA 4.721 4.721 4.784 -0.063 RESID 86 (Y): CA 53.909 53.909 56.954 -3.045 RESID 86 (Y): CB 36.596 36.596 39.657 -3.061 N HA C CA CB H RESID 3 (E): -2.414 -0.061 ----- 2.907 -0.519 ----- RESID 4 (T): 8.516 0.145 ----- -1.431 -3.493 ----- RESID 5 (P): ----- ----- ----- -2.280 -1.167 ----- RESID 6 (L): -3.418 -0.342 ----- -0.745 -3.307 ----- RESID 8 (T): 3.492 -0.129 ----- -3.409 -3.104 ----- RESID 9 (A): 0.467 -0.141 ----- -1.886 -2.890 ----- RESID 10 (R): -3.122 0.010 ----- -3.137 -0.428 ----- RESID 11 (H): -0.294 0.020 ----- -3.115 -5.037 ----- RESID 12 (M): -2.270 -0.366 ----- -1.077 -6.041 ----- RESID 13 (S): 2.311 0.019 ----- -3.033 -2.106 ----- RESID 14 (K): -1.585 0.095 ----- -2.826 -2.462 ----- RESID 15 (W): 2.451 -0.521 ----- -0.638 -2.196 ----- RESID 16 (E): -2.270 -0.115 ----- -3.630 -1.454 ----- RESID 17 (E): -0.367 -0.118 ----- -2.393 -2.789 ----- RESID 18 (I): -0.335 -0.076 ----- -2.368 -2.069 ----- RESID 19 (A): 0.369 -0.108 ----- -2.033 -3.167 ----- RESID 20 (V): -3.027 -0.249 ----- -1.821 -2.029 ----- RESID 21 (K): 0.902 -0.051 ----- -2.290 1.664 ----- RESID 22 (E): -0.615 -0.056 ----- -2.572 -2.939 ----- RESID 23 (A): 2.909 -0.261 ----- -0.721 -3.246 ----- RESID 24 (K): 1.806 -0.448 ----- -1.865 -4.464 ----- RESID 25 (K): -5.024 -0.044 ----- -3.017 -2.215 ----- RESID 26 (R): -0.929 0.008 ----- -3.453 -2.622 ----- RESID 27 (Y): -0.214 0.206 ----- -2.956 -2.788 ----- RESID 28 (P): ----- 0.371 ----- -2.184 -2.415 ----- RESID 29 (L): -0.922 0.250 ----- -4.159 -2.105 ----- RESID 30 (A): 3.528 0.347 ----- -2.936 -0.588 ----- RESID 31 (Q): 0.830 -0.060 ----- -2.287 -3.035 ----- RESID 32 (V): 1.053 0.749 ----- -2.311 -3.957 ----- RESID 33 (L): 5.448 -0.565 ----- -1.278 -0.905 ----- RESID 34 (F): -4.929 -0.682 ----- -3.738 -2.316 ----- RESID 35 (K): -1.675 0.548 ----- -3.353 -0.971 ----- RESID 36 (Q): -3.495 0.399 ----- -2.504 -2.718 ----- RESID 37 (K): 6.850 0.176 ----- -0.883 -2.645 ----- RESID 38 (V): 7.826 -0.239 ----- -0.652 -3.165 ----- RESID 39 (W): -1.276 0.131 ----- -2.457 1.082 ----- RESID 40 (D): -6.951 0.307 ----- -3.749 -0.603 ----- RESID 41 (R): 0.416 0.193 ----- -1.640 -2.040 ----- RESID 42 (K): 3.480 0.336 ----- -1.101 -3.359 ----- RESID 43 (R): 1.271 -0.089 ----- -2.962 -1.374 ----- RESID 44 (K): 0.950 -0.064 ----- -2.471 -2.385 ----- RESID 45 (D): 3.697 -0.114 ----- -2.593 -3.351 ----- RESID 46 (E): 0.679 -0.324 ----- -1.308 -3.272 ----- RESID 47 (A): 7.184 0.320 ----- -2.812 -2.861 ----- RESID 48 (V): 3.812 0.176 ----- -3.252 -1.625 ----- RESID 49 (K): -1.263 0.729 ----- -3.134 ----- ----- RESID 50 (Q): 0.006 0.370 ----- -4.199 -6.260 ----- RESID 51 (Y): 8.209 0.440 ----- -2.643 -1.923 ----- RESID 52 (H): -1.270 -0.044 ----- -1.804 -2.041 ----- RESID 53 (L): 0.467 0.413 ----- -1.944 -2.655 ----- RESID 54 (T): 0.942 0.046 ----- -1.875 -2.120 ----- RESID 55 (L): 1.850 0.296 ----- -2.983 -1.457 ----- RESID 56 (R): -4.545 0.385 ----- -2.524 -1.692 ----- RESID 57 (E): 0.598 -0.042 ----- -2.276 -1.708 ----- RESID 58 (G): 1.219 ----- ----- -2.253 ----- ----- RESID 59 (S): 4.884 -0.103 ----- -2.353 -2.718 ----- RESID 60 (K): 2.517 -0.025 ----- -2.698 -3.515 ----- RESID 61 (E): 1.977 0.053 ----- -3.361 -2.967 ----- RESID 62 (F): 0.891 0.190 ----- -2.640 -3.195 ----- RESID 63 (G): 1.450 ----- ----- -1.857 ----- ----- RESID 64 (V): -1.216 0.260 ----- -3.031 -1.755 ----- RESID 65 (F): 1.815 0.296 ----- -3.045 -3.520 ----- RESID 66 (V): -1.999 0.652 ----- -2.957 -0.785 ----- RESID 67 (T): 0.942 ----- ----- -6.722 -2.152 ----- RESID 68 (I): -1.051 0.418 ----- -2.128 -0.036 ----- RESID 69 (S): -0.984 0.733 ----- -5.795 -1.775 ----- RESID 70 (F): 0.178 0.458 ----- -2.447 -0.391 ----- RESID 71 (D): 2.490 -0.023 ----- -2.616 -3.785 ----- RESID 72 (P): ----- -0.144 ----- -2.552 -2.449 ----- RESID 73 (Y): -2.251 0.331 ----- -3.252 -2.989 ----- RESID 74 (S): 3.601 -0.156 ----- -1.880 -1.482 ----- RESID 75 (Q): -3.234 -0.387 ----- -1.615 -3.889 ----- RESID 76 (K): -1.110 -0.092 ----- -1.892 -2.409 ----- RESID 77 (V): 3.953 -0.040 ----- -0.511 -3.001 ----- RESID 78 (N): -0.735 0.114 ----- -3.111 -2.786 ----- RESID 79 (K): -0.180 -0.077 ----- -1.891 -3.572 ----- RESID 80 (I): 2.820 0.094 ----- -1.991 -1.419 ----- RESID 81 (A): 1.129 0.238 ----- -2.482 -2.572 ----- RESID 82 (I): 2.148 0.573 ----- -1.807 -2.485 ----- RESID 83 (L): 0.668 -0.092 ----- -2.145 -2.214 ----- RESID 84 (E): 6.585 0.012 ----- -0.705 -4.874 ----- RESID 85 (E): -0.553 -0.083 ----- -2.289 -2.238 ----- RESID 86 (Y): 2.601 -0.063 ----- -3.045 -3.061 ----- DATA CS_STAT_INFO N RMS: 3.124 ppm Count: 81 Average Difference: -0.697 +/- 3.064 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 79 Average Difference: -0.067 +/- 0.299 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.667 ppm Count: 84 Average Difference: 2.399 +/- 1.172 ppm DATA CS_STAT_INFO CB RMS: 2.737 ppm Count: 81 Average Difference: 2.410 +/- 1.305 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 31: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.598 120.598 121.890 -1.292 RESID 2 (E): CA 53.965 53.965 55.598 -1.633 RESID 2 (E): CB 27.978 27.978 30.378 -2.400 RESID 3 (E): N 120.984 120.984 119.322 1.662 RESID 3 (E): HA 4.198 4.198 4.146 0.052 RESID 3 (E): CA 60.035 60.035 57.911 2.123 RESID 3 (E): CB 30.268 30.268 30.262 0.006 RESID 4 (T): N 117.936 117.936 107.115 10.821 RESID 4 (T): HA 4.665 4.665 4.583 0.082 RESID 4 (T): CA 57.307 57.307 59.643 -2.336 RESID 4 (T): CB 67.215 67.215 70.325 -3.110 RESID 5 (P): CA 60.740 60.740 63.615 -2.875 RESID 5 (P): CB 29.700 29.700 31.952 -2.252 RESID 6 (L): N 122.097 122.097 122.520 -0.423 RESID 6 (L): HA 4.381 4.381 4.498 -0.117 RESID 6 (L): CA 53.015 53.015 54.153 -1.138 RESID 6 (L): CB 40.054 40.054 40.864 -0.810 RESID 8 (T): N 116.987 116.987 115.032 1.955 RESID 8 (T): HA 4.348 4.348 4.424 -0.076 RESID 8 (T): CA 59.340 59.340 61.656 -2.316 RESID 8 (T): CB 67.234 67.234 68.902 -1.668 RESID 9 (A): N 125.944 125.944 124.980 0.964 RESID 9 (A): HA 4.374 4.374 4.605 -0.231 RESID 9 (A): CA 50.009 50.009 52.022 -2.013 RESID 9 (A): CB 16.807 16.807 19.476 -2.669 RESID 10 (R): N 119.637 119.637 122.250 -2.613 RESID 10 (R): HA 4.323 4.323 4.449 -0.126 RESID 10 (R): CA 53.532 53.532 55.833 -2.301 RESID 10 (R): CB 28.492 28.492 32.658 -4.166 RESID 11 (H): N 119.667 119.667 119.149 0.518 RESID 11 (H): HA 4.717 4.717 4.308 0.409 RESID 11 (H): CA 52.790 52.790 56.251 -3.461 RESID 11 (H): CB 27.033 27.033 29.430 -2.397 RESID 12 (M): N 122.280 122.280 118.681 3.599 RESID 12 (M): HA 4.543 4.543 4.284 0.259 RESID 12 (M): CA 53.058 53.058 55.553 -2.495 RESID 12 (M): CB 29.647 29.647 33.295 -3.648 RESID 13 (S): N 118.363 118.363 116.225 2.138 RESID 13 (S): HA 4.515 4.515 4.206 0.309 RESID 13 (S): CA 55.083 55.083 59.139 -4.056 RESID 13 (S): CB 62.243 62.243 64.312 -2.069 RESID 14 (K): N 123.039 123.039 123.413 -0.374 RESID 14 (K): HA 3.926 3.926 3.824 0.102 RESID 14 (K): CA 55.880 55.880 58.255 -2.375 RESID 14 (K): CB 29.495 29.495 31.708 -2.213 RESID 15 (W): N 118.585 118.585 117.058 1.527 RESID 15 (W): HA 4.379 4.379 4.732 -0.353 RESID 15 (W): CA 55.569 55.569 57.432 -1.863 RESID 15 (W): CB 27.426 27.426 30.046 -2.620 RESID 16 (E): N 119.418 119.418 120.820 -1.402 RESID 16 (E): HA 2.976 2.976 3.477 -0.501 RESID 16 (E): CA 56.540 56.540 59.887 -3.347 RESID 16 (E): CB 27.787 27.787 29.112 -1.325 RESID 17 (E): N 117.377 117.377 117.989 -0.612 RESID 17 (E): HA 3.910 3.910 3.976 -0.066 RESID 17 (E): CA 56.898 56.898 59.730 -2.832 RESID 17 (E): CB 26.853 26.853 29.383 -2.530 RESID 18 (I): N 119.807 119.807 119.544 0.263 RESID 18 (I): HA 3.668 3.668 3.734 -0.066 RESID 18 (I): CA 62.745 62.745 65.331 -2.586 RESID 18 (I): CB 35.663 35.663 37.682 -2.019 RESID 19 (A): N 121.744 121.744 122.798 -1.054 RESID 19 (A): HA 3.955 3.955 4.087 -0.132 RESID 19 (A): CA 53.443 53.443 55.551 -2.108 RESID 19 (A): CB 15.274 15.274 18.162 -2.888 RESID 20 (V): N 115.918 115.918 118.210 -2.292 RESID 20 (V): HA 3.399 3.399 3.396 0.003 RESID 20 (V): CA 64.329 64.329 66.763 -2.434 RESID 20 (V): CB 29.404 29.404 31.489 -2.085 RESID 21 (K): N 119.785 119.785 119.533 0.252 RESID 21 (K): HA 3.921 3.921 3.947 -0.026 RESID 21 (K): CA 57.442 57.442 60.037 -2.595 RESID 21 (K): CB 33.512 33.512 32.201 1.311 RESID 22 (E): N 118.955 118.955 119.275 -0.320 RESID 22 (E): HA 4.069 4.069 4.132 -0.063 RESID 22 (E): CA 56.261 56.261 59.133 -2.873 RESID 22 (E): CB 26.096 26.096 29.312 -3.216 RESID 23 (A): N 122.253 122.253 120.635 1.618 RESID 23 (A): HA 4.101 4.101 4.379 -0.278 RESID 23 (A): CA 53.226 53.226 54.606 -1.380 RESID 23 (A): CB 15.509 15.509 18.645 -3.136 RESID 24 (K): N 116.889 116.889 117.985 -1.096 RESID 24 (K): HA 4.019 4.019 4.269 -0.250 RESID 24 (K): CA 55.745 55.745 57.850 -2.105 RESID 24 (K): CB 29.185 29.185 33.032 -3.847 RESID 25 (K): N 117.772 117.772 120.731 -2.959 RESID 25 (K): HA 4.023 4.023 4.299 -0.276 RESID 25 (K): CA 56.340 56.340 58.643 -2.303 RESID 25 (K): CB 30.202 30.202 32.226 -2.024 RESID 26 (R): N 117.176 117.176 119.749 -2.573 RESID 26 (R): HA 4.057 4.057 4.148 -0.091 RESID 26 (R): CA 53.991 53.991 57.327 -3.336 RESID 26 (R): CB 28.034 28.034 30.571 -2.537 RESID 27 (Y): N 117.344 117.344 117.681 -0.337 RESID 27 (Y): HA 5.082 5.082 4.895 0.187 RESID 27 (Y): CA 52.558 52.558 55.604 -3.046 RESID 27 (Y): CB 35.987 35.987 38.770 -2.783 RESID 28 (P): HA 4.749 4.749 4.463 0.286 RESID 28 (P): CA 62.393 62.393 64.266 -1.873 RESID 28 (P): CB 29.855 29.855 32.139 -2.284 RESID 29 (L): N 117.758 117.758 116.789 0.969 RESID 29 (L): HA 4.589 4.589 4.668 -0.079 RESID 29 (L): CA 51.574 51.574 54.103 -2.529 RESID 29 (L): CB 38.890 38.890 41.837 -2.947 RESID 30 (A): N 122.493 122.493 119.973 2.520 RESID 30 (A): HA 4.851 4.851 4.903 -0.052 RESID 30 (A): CA 48.855 48.855 51.126 -2.271 RESID 30 (A): CB 19.668 19.668 22.264 -2.596 RESID 31 (Q): N 118.936 118.936 117.465 1.471 RESID 31 (Q): HA 4.639 4.639 4.651 -0.012 RESID 31 (Q): CA 51.271 51.271 54.764 -3.493 RESID 31 (Q): CB 28.843 28.843 32.889 -4.046 RESID 32 (V): N 123.815 123.815 123.726 0.089 RESID 32 (V): HA 4.665 4.665 4.428 0.237 RESID 32 (V): CA 60.265 60.265 61.122 -0.857 RESID 32 (V): CB 28.878 28.878 32.576 -3.698 RESID 33 (L): N 128.709 128.709 123.537 5.172 RESID 33 (L): HA 4.242 4.242 4.803 -0.561 RESID 33 (L): CA 53.383 53.383 54.026 -0.643 RESID 33 (L): CB 41.123 41.123 42.440 -1.317 RESID 34 (F): N 114.779 114.779 120.321 -5.542 RESID 34 (F): HA 3.906 3.906 4.635 -0.729 RESID 34 (F): CA 53.915 53.915 57.584 -3.670 RESID 34 (F): CB 40.653 40.653 43.567 -2.914 RESID 35 (K): N 120.077 120.077 123.841 -3.764 RESID 35 (K): HA 5.238 5.238 4.525 0.713 RESID 35 (K): CA 52.297 52.297 55.797 -3.501 RESID 35 (K): CB 32.998 32.998 33.359 -0.361 RESID 36 (Q): N 119.491 119.491 123.876 -4.385 RESID 36 (Q): HA 5.236 5.236 4.718 0.518 RESID 36 (Q): CA 52.197 52.197 53.972 -1.776 RESID 36 (Q): CB 30.609 30.609 33.017 -2.408 RESID 37 (K): N 128.471 128.471 122.961 5.510 RESID 37 (K): HA 4.795 4.795 4.163 0.632 RESID 37 (K): CA 54.661 54.661 57.360 -2.699 RESID 37 (K): CB 31.273 31.273 32.933 -1.660 RESID 38 (V): N 125.112 125.112 119.349 5.763 RESID 38 (V): HA 4.337 4.337 4.486 -0.149 RESID 38 (V): CA 60.252 60.252 60.299 -0.047 RESID 38 (V): CB 30.720 30.720 34.240 -3.520 RESID 39 (W): N 123.085 123.085 124.265 -1.180 RESID 39 (W): HA 4.849 4.849 4.510 0.339 RESID 39 (W): CA 54.206 54.206 58.431 -4.224 RESID 39 (W): CB 30.461 30.461 29.950 0.511 RESID 40 (D): N 123.000 123.000 125.376 -2.376 RESID 40 (D): HA 5.128 5.128 4.703 0.425 RESID 40 (D): CA 51.105 51.105 52.897 -1.792 RESID 40 (D): CB 41.077 41.077 44.034 -2.957 RESID 41 (R): N 123.259 123.259 117.971 5.288 RESID 41 (R): HA 4.548 4.548 4.487 0.061 RESID 41 (R): CA 52.623 52.623 54.800 -2.177 RESID 41 (R): CB 31.417 31.417 32.341 -0.924 RESID 42 (K): N 124.798 124.798 120.730 4.068 RESID 42 (K): HA 4.688 4.688 4.286 0.402 RESID 42 (K): CA 53.773 53.773 54.697 -0.924 RESID 42 (K): CB 31.787 31.787 34.456 -2.669 RESID 43 (R): N 124.461 124.461 119.532 4.929 RESID 43 (R): HA 4.649 4.649 4.623 0.026 RESID 43 (R): CA 52.179 52.179 54.464 -2.285 RESID 43 (R): CB 30.149 30.149 31.569 -1.419 RESID 44 (K): N 121.297 121.297 120.780 0.517 RESID 44 (K): HA 4.023 4.023 4.056 -0.033 RESID 44 (K): CA 56.636 56.636 58.880 -2.244 RESID 44 (K): CB 30.112 30.112 32.571 -2.459 RESID 45 (D): N 115.145 115.145 118.437 -3.292 RESID 45 (D): HA 4.750 4.750 4.856 -0.106 RESID 45 (D): CA 51.100 51.100 53.938 -2.838 RESID 45 (D): CB 38.693 38.693 40.478 -1.785 RESID 46 (E): N 118.274 118.274 119.795 -1.521 RESID 46 (E): HA 4.467 4.467 4.485 -0.018 RESID 46 (E): CA 53.722 53.722 56.395 -2.673 RESID 46 (E): CB 30.070 30.070 32.573 -2.503 RESID 47 (A): N 127.506 127.506 120.549 6.957 RESID 47 (A): HA 4.694 4.694 4.693 0.001 RESID 47 (A): CA 48.108 48.108 50.686 -2.578 RESID 47 (A): CB 18.842 18.842 21.572 -2.730 RESID 48 (V): N 118.088 118.088 117.989 0.099 RESID 48 (V): HA 5.345 5.345 4.884 0.461 RESID 48 (V): CA 57.625 57.625 61.223 -3.598 RESID 48 (V): CB 33.496 33.496 35.730 -2.234 RESID 49 (K): N 124.725 124.725 124.772 -0.047 RESID 49 (K): HA 5.357 5.357 5.105 0.252 RESID 49 (K): CA 52.039 52.039 54.874 -2.835 RESID 50 (Q): N 121.028 121.028 120.931 0.097 RESID 50 (Q): HA 4.986 4.986 5.132 -0.146 RESID 50 (Q): CA 52.113 52.113 54.027 -1.914 RESID 50 (Q): CB 23.684 23.684 34.131 -10.447 RESID 51 (Y): N 124.549 124.549 116.555 7.994 RESID 51 (Y): HA 5.218 5.218 5.214 0.004 RESID 51 (Y): CA 54.550 54.550 56.944 -2.394 RESID 51 (Y): CB 40.280 40.280 42.500 -2.220 RESID 52 (H): N 121.301 121.301 121.436 -0.135 RESID 52 (H): HA 5.219 5.219 5.048 0.171 RESID 52 (H): CA 51.708 51.708 53.611 -1.903 RESID 52 (H): CB 28.907 28.907 31.077 -2.170 RESID 53 (L): N 127.743 127.743 127.185 0.558 RESID 53 (L): HA 5.208 5.208 4.794 0.414 RESID 53 (L): CA 50.887 50.887 53.964 -3.077 RESID 53 (L): CB 42.084 42.084 45.590 -3.506 RESID 54 (T): N 117.996 117.996 114.377 3.619 RESID 54 (T): HA 4.600 4.600 4.545 0.055 RESID 54 (T): CA 59.774 59.774 60.880 -1.106 RESID 54 (T): CB 67.153 67.153 70.407 -3.254 RESID 55 (L): N 129.329 129.329 123.519 5.810 RESID 55 (L): HA 5.074 5.074 4.939 0.135 RESID 55 (L): CA 50.769 50.769 53.155 -2.386 RESID 55 (L): CB 42.090 42.090 45.150 -3.060 RESID 56 (R): N 117.231 117.231 120.342 -3.111 RESID 56 (R): HA 5.357 5.357 5.020 0.337 RESID 56 (R): CA 51.875 51.875 54.351 -2.476 RESID 56 (R): CB 31.945 31.945 33.558 -1.613 RESID 57 (E): N 128.411 128.411 128.393 0.018 RESID 57 (E): HA 4.691 4.691 4.763 -0.072 RESID 57 (E): CA 52.864 52.864 55.098 -2.234 RESID 57 (E): CB 29.942 29.942 31.763 -1.821 RESID 58 (G): N 118.265 118.265 117.203 1.062 RESID 58 (G): CA 44.943 44.943 47.398 -2.455 RESID 59 (S): N 122.061 122.061 119.381 2.680 RESID 59 (S): HA 4.567 4.567 4.680 -0.113 RESID 59 (S): CA 55.730 55.730 57.874 -2.144 RESID 59 (S): CB 61.262 61.262 63.700 -2.438 RESID 60 (K): N 124.154 124.154 121.040 3.114 RESID 60 (K): HA 4.620 4.620 4.703 -0.083 RESID 60 (K): CA 53.444 53.444 55.513 -2.069 RESID 60 (K): CB 32.144 32.144 35.744 -3.600 RESID 61 (E): N 125.701 125.701 122.537 3.164 RESID 61 (E): HA 5.514 5.514 5.560 -0.046 RESID 61 (E): CA 52.106 52.106 54.876 -2.770 RESID 61 (E): CB 29.540 29.540 32.989 -3.449 RESID 62 (F): N 121.360 121.360 117.315 4.045 RESID 62 (F): HA 5.046 5.046 4.863 0.183 RESID 62 (F): CA 53.363 53.363 55.977 -2.614 RESID 62 (F): CB 37.799 37.799 41.510 -3.711 RESID 63 (G): N 107.546 107.546 109.702 -2.156 RESID 63 (G): CA 41.632 41.632 44.201 -2.569 RESID 64 (V): N 115.031 115.031 121.116 -6.085 RESID 64 (V): HA 5.020 5.020 5.138 -0.118 RESID 64 (V): CA 57.030 57.030 59.274 -2.244 RESID 64 (V): CB 34.152 34.152 34.060 0.092 RESID 65 (F): N 122.208 122.208 118.939 3.269 RESID 65 (F): HA 5.632 5.632 5.669 -0.037 RESID 65 (F): CA 54.000 54.000 56.436 -2.436 RESID 65 (F): CB 39.295 39.295 43.858 -4.563 RESID 66 (V): N 123.832 123.832 121.838 1.994 RESID 66 (V): HA 5.157 5.157 4.615 0.542 RESID 66 (V): CA 58.634 58.634 60.746 -2.112 RESID 66 (V): CB 32.312 32.312 34.103 -1.791 RESID 67 (T): N 125.293 125.293 125.862 -0.569 RESID 67 (T): CA 57.150 57.150 63.704 -6.554 RESID 67 (T): CB 67.050 67.050 68.876 -1.826 RESID 68 (I): N 128.624 128.624 129.580 -0.956 RESID 68 (I): HA 4.863 4.863 4.584 0.279 RESID 68 (I): CA 58.233 58.233 60.489 -2.256 RESID 68 (I): CB 39.314 39.314 38.944 0.370 RESID 69 (S): N 122.023 122.023 122.763 -0.740 RESID 69 (S): HA 5.804 5.804 5.075 0.729 RESID 69 (S): CA 53.530 53.530 59.000 -5.470 RESID 69 (S): CB 61.921 61.921 64.065 -2.144 RESID 70 (F): N 123.800 123.800 120.554 3.246 RESID 70 (F): HA 5.377 5.377 5.559 -0.182 RESID 70 (F): CA 53.143 53.143 55.543 -2.400 RESID 70 (F): CB 40.368 40.368 41.220 -0.852 RESID 71 (D): N 121.547 121.547 118.747 2.800 RESID 71 (D): HA 5.099 5.099 5.050 0.049 RESID 71 (D): CA 48.222 48.222 50.449 -2.227 RESID 71 (D): CB 40.845 40.845 44.805 -3.960 RESID 72 (P): HA 4.365 4.365 4.557 -0.192 RESID 72 (P): CA 61.599 61.599 63.718 -2.119 RESID 72 (P): CB 29.666 29.666 32.181 -2.515 RESID 73 (Y): N 118.085 118.085 120.678 -2.593 RESID 73 (Y): HA 4.626 4.626 4.315 0.311 RESID 73 (Y): CA 57.330 57.330 60.776 -3.446 RESID 73 (Y): CB 35.580 35.580 38.653 -3.073 RESID 74 (S): N 113.942 113.942 110.139 3.803 RESID 74 (S): HA 4.506 4.506 4.650 -0.144 RESID 74 (S): CA 56.253 56.253 58.604 -2.351 RESID 74 (S): CB 62.670 62.670 64.141 -1.471 RESID 75 (Q): N 115.717 115.717 118.367 -2.650 RESID 75 (Q): HA 4.244 4.244 4.537 -0.293 RESID 75 (Q): CA 55.572 55.572 57.045 -1.473 RESID 75 (Q): CB 23.623 23.623 27.398 -3.775 RESID 76 (K): N 119.205 119.205 119.820 -0.615 RESID 76 (K): HA 4.444 4.444 4.204 0.240 RESID 76 (K): CA 54.013 54.013 56.425 -2.412 RESID 76 (K): CB 31.375 31.375 32.590 -1.215 RESID 77 (V): N 125.587 125.587 126.235 -0.648 RESID 77 (V): HA 4.004 4.004 4.025 -0.021 RESID 77 (V): CA 61.558 61.558 63.715 -2.156 RESID 77 (V): CB 30.401 30.401 31.388 -0.987 RESID 78 (N): N 126.604 126.604 129.019 -2.415 RESID 78 (N): HA 4.950 4.950 4.789 0.161 RESID 78 (N): CA 51.577 51.577 54.837 -3.260 RESID 78 (N): CB 37.361 37.361 39.659 -2.298 RESID 79 (K): N 118.463 118.463 118.100 0.363 RESID 79 (K): HA 4.618 4.618 4.764 -0.146 RESID 79 (K): CA 53.572 53.572 55.797 -2.225 RESID 79 (K): CB 33.529 33.529 35.933 -2.404 RESID 80 (I): N 123.294 123.294 120.261 3.033 RESID 80 (I): HA 5.071 5.071 4.958 0.113 RESID 80 (I): CA 57.696 57.696 60.388 -2.692 RESID 80 (I): CB 38.260 38.260 41.283 -3.023 RESID 81 (A): N 130.466 130.466 130.791 -0.325 RESID 81 (A): HA 5.036 5.036 4.770 0.266 RESID 81 (A): CA 48.222 48.222 51.375 -3.153 RESID 81 (A): CB 20.074 20.074 21.473 -1.399 RESID 82 (I): N 122.249 122.249 125.838 -3.589 RESID 82 (I): HA 5.242 5.242 4.127 1.115 RESID 82 (I): CA 57.675 57.675 62.079 -4.404 RESID 82 (I): CB 37.792 37.792 36.517 1.275 RESID 83 (L): N 129.605 129.605 129.041 0.564 RESID 83 (L): HA 4.954 4.954 4.885 0.069 RESID 83 (L): CA 51.332 51.332 53.621 -2.289 RESID 83 (L): CB 43.475 43.475 45.837 -2.362 RESID 84 (E): N 125.594 125.594 121.214 4.380 RESID 84 (E): HA 4.712 4.712 4.813 -0.101 RESID 84 (E): CA 54.390 54.390 55.509 -1.119 RESID 84 (E): CB 28.122 28.122 32.644 -4.522 RESID 85 (E): N 123.904 123.904 124.013 -0.109 RESID 85 (E): HA 4.429 4.429 4.392 0.037 RESID 85 (E): CA 53.896 53.896 56.266 -2.370 RESID 85 (E): CB 28.642 28.642 30.503 -1.861 RESID 86 (Y): N 123.323 123.323 119.668 3.655 RESID 86 (Y): HA 4.721 4.721 5.212 -0.491 RESID 86 (Y): CA 53.909 53.909 57.003 -3.094 RESID 86 (Y): CB 36.596 36.596 40.104 -3.508 N HA C CA CB H RESID 3 (E): 1.662 0.052 ----- 2.123 0.006 ----- RESID 4 (T): 10.821 0.082 ----- -2.336 -3.110 ----- RESID 5 (P): ----- ----- ----- -2.875 -2.252 ----- RESID 6 (L): -0.423 -0.117 ----- -1.138 -0.810 ----- RESID 8 (T): 1.955 -0.076 ----- -2.316 -1.668 ----- RESID 9 (A): 0.964 -0.231 ----- -2.013 -2.669 ----- RESID 10 (R): -2.613 -0.126 ----- -2.301 -4.166 ----- RESID 11 (H): 0.518 0.409 ----- -3.461 -2.397 ----- RESID 12 (M): 3.599 0.259 ----- -2.495 -3.648 ----- RESID 13 (S): 2.138 0.309 ----- -4.056 -2.069 ----- RESID 14 (K): -0.374 0.102 ----- -2.375 -2.213 ----- RESID 15 (W): 1.527 -0.353 ----- -1.863 -2.620 ----- RESID 16 (E): -1.402 -0.501 ----- -3.347 -1.325 ----- RESID 17 (E): -0.612 -0.066 ----- -2.832 -2.530 ----- RESID 18 (I): 0.263 -0.066 ----- -2.586 -2.019 ----- RESID 19 (A): -1.054 -0.132 ----- -2.108 -2.888 ----- RESID 20 (V): -2.292 0.003 ----- -2.434 -2.085 ----- RESID 21 (K): 0.252 -0.026 ----- -2.595 1.311 ----- RESID 22 (E): -0.320 -0.063 ----- -2.873 -3.216 ----- RESID 23 (A): 1.618 -0.278 ----- -1.380 -3.136 ----- RESID 24 (K): -1.096 -0.250 ----- -2.105 -3.847 ----- RESID 25 (K): -2.959 -0.276 ----- -2.303 -2.024 ----- RESID 26 (R): -2.573 -0.091 ----- -3.336 -2.537 ----- RESID 27 (Y): -0.337 0.187 ----- -3.046 -2.783 ----- RESID 28 (P): ----- 0.286 ----- -1.873 -2.284 ----- RESID 29 (L): 0.969 -0.079 ----- -2.529 -2.947 ----- RESID 30 (A): 2.520 -0.052 ----- -2.271 -2.596 ----- RESID 31 (Q): 1.471 -0.012 ----- -3.493 -4.046 ----- RESID 32 (V): 0.089 0.237 ----- -0.857 -3.698 ----- RESID 33 (L): 5.172 -0.561 ----- -0.643 -1.317 ----- RESID 34 (F): -5.542 -0.729 ----- -3.670 -2.914 ----- RESID 35 (K): -3.764 0.713 ----- -3.501 -0.361 ----- RESID 36 (Q): -4.385 0.518 ----- -1.776 -2.408 ----- RESID 37 (K): 5.510 0.632 ----- -2.699 -1.660 ----- RESID 38 (V): 5.763 -0.149 ----- -0.047 -3.520 ----- RESID 39 (W): -1.180 0.339 ----- -4.224 0.511 ----- RESID 40 (D): -2.376 0.425 ----- -1.792 -2.957 ----- RESID 41 (R): 5.288 0.061 ----- -2.177 -0.924 ----- RESID 42 (K): 4.068 0.402 ----- -0.924 -2.669 ----- RESID 43 (R): 4.929 0.026 ----- -2.285 -1.419 ----- RESID 44 (K): 0.517 -0.033 ----- -2.244 -2.459 ----- RESID 45 (D): -3.292 -0.106 ----- -2.838 -1.785 ----- RESID 46 (E): -1.521 -0.018 ----- -2.673 -2.503 ----- RESID 47 (A): 6.957 0.001 ----- -2.578 -2.730 ----- RESID 48 (V): 0.099 0.461 ----- -3.598 -2.234 ----- RESID 49 (K): -0.047 0.252 ----- -2.835 ----- ----- RESID 50 (Q): 0.097 -0.146 ----- -1.914 -10.447 ----- RESID 51 (Y): 7.994 0.004 ----- -2.394 -2.220 ----- RESID 52 (H): -0.135 0.171 ----- -1.903 -2.170 ----- RESID 53 (L): 0.558 0.414 ----- -3.077 -3.506 ----- RESID 54 (T): 3.619 0.055 ----- -1.106 -3.254 ----- RESID 55 (L): 5.810 0.135 ----- -2.386 -3.060 ----- RESID 56 (R): -3.111 0.337 ----- -2.476 -1.613 ----- RESID 57 (E): 0.018 -0.072 ----- -2.234 -1.821 ----- RESID 58 (G): 1.062 ----- ----- -2.455 ----- ----- RESID 59 (S): 2.680 -0.113 ----- -2.144 -2.438 ----- RESID 60 (K): 3.114 -0.083 ----- -2.069 -3.600 ----- RESID 61 (E): 3.164 -0.046 ----- -2.770 -3.449 ----- RESID 62 (F): 4.045 0.183 ----- -2.614 -3.711 ----- RESID 63 (G): -2.156 ----- ----- -2.569 ----- ----- RESID 64 (V): -6.085 -0.118 ----- -2.244 0.092 ----- RESID 65 (F): 3.269 -0.037 ----- -2.436 -4.563 ----- RESID 66 (V): 1.994 0.542 ----- -2.112 -1.791 ----- RESID 67 (T): -0.569 ----- ----- -6.554 -1.826 ----- RESID 68 (I): -0.956 0.279 ----- -2.256 0.370 ----- RESID 69 (S): -0.740 0.729 ----- -5.470 -2.144 ----- RESID 70 (F): 3.246 -0.182 ----- -2.400 -0.852 ----- RESID 71 (D): 2.800 0.049 ----- -2.227 -3.960 ----- RESID 72 (P): ----- -0.192 ----- -2.119 -2.515 ----- RESID 73 (Y): -2.593 0.311 ----- -3.446 -3.073 ----- RESID 74 (S): 3.803 -0.144 ----- -2.351 -1.471 ----- RESID 75 (Q): -2.650 -0.293 ----- -1.473 -3.775 ----- RESID 76 (K): -0.615 0.240 ----- -2.412 -1.215 ----- RESID 77 (V): -0.648 -0.021 ----- -2.156 -0.987 ----- RESID 78 (N): -2.415 0.161 ----- -3.260 -2.298 ----- RESID 79 (K): 0.363 -0.146 ----- -2.225 -2.404 ----- RESID 80 (I): 3.033 0.113 ----- -2.692 -3.023 ----- RESID 81 (A): -0.325 0.266 ----- -3.153 -1.399 ----- RESID 82 (I): -3.589 1.115 ----- -4.404 1.275 ----- RESID 83 (L): 0.564 0.069 ----- -2.289 -2.362 ----- RESID 84 (E): 4.380 -0.101 ----- -1.119 -4.522 ----- RESID 85 (E): -0.109 0.037 ----- -2.370 -1.861 ----- RESID 86 (Y): 3.655 -0.491 ----- -3.094 -3.508 ----- DATA CS_STAT_INFO N RMS: 3.172 ppm Count: 81 Average Difference: -0.763 +/- 3.098 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 79 Average Difference: -0.056 +/- 0.302 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.667 ppm Count: 84 Average Difference: 2.447 +/- 1.065 ppm DATA CS_STAT_INFO CB RMS: 2.817 ppm Count: 81 Average Difference: 2.384 +/- 1.509 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 32: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.598 120.598 118.742 1.856 RESID 2 (E): CA 53.965 53.965 55.358 -1.393 RESID 2 (E): CB 27.978 27.978 31.697 -3.719 RESID 3 (E): N 120.984 120.984 119.261 1.723 RESID 3 (E): HA 4.198 4.198 4.183 0.015 RESID 3 (E): CA 60.035 60.035 56.580 3.455 RESID 3 (E): CB 30.268 30.268 30.322 -0.054 RESID 4 (T): N 117.936 117.936 108.738 9.198 RESID 4 (T): HA 4.665 4.665 4.349 0.316 RESID 4 (T): CA 57.307 57.307 58.735 -1.428 RESID 4 (T): CB 67.215 67.215 70.404 -3.189 RESID 5 (P): CA 60.740 60.740 63.826 -3.086 RESID 5 (P): CB 29.700 29.700 32.203 -2.503 RESID 6 (L): N 122.097 122.097 120.872 1.225 RESID 6 (L): HA 4.381 4.381 4.416 -0.035 RESID 6 (L): CA 53.015 53.015 54.478 -1.463 RESID 6 (L): CB 40.054 40.054 40.106 -0.052 RESID 8 (T): N 116.987 116.987 115.096 1.891 RESID 8 (T): HA 4.348 4.348 4.461 -0.113 RESID 8 (T): CA 59.340 59.340 60.872 -1.532 RESID 8 (T): CB 67.234 67.234 70.850 -3.616 RESID 9 (A): N 125.944 125.944 125.642 0.302 RESID 9 (A): HA 4.374 4.374 4.394 -0.020 RESID 9 (A): CA 50.009 50.009 51.892 -1.883 RESID 9 (A): CB 16.807 16.807 17.909 -1.102 RESID 10 (R): N 119.637 119.637 120.960 -1.323 RESID 10 (R): HA 4.323 4.323 4.540 -0.217 RESID 10 (R): CA 53.532 53.532 55.496 -1.964 RESID 10 (R): CB 28.492 28.492 32.546 -4.054 RESID 11 (H): N 119.667 119.667 119.116 0.551 RESID 11 (H): HA 4.717 4.717 4.353 0.364 RESID 11 (H): CA 52.790 52.790 56.762 -3.972 RESID 11 (H): CB 27.033 27.033 29.553 -2.520 RESID 12 (M): N 122.280 122.280 121.548 0.732 RESID 12 (M): HA 4.543 4.543 4.594 -0.051 RESID 12 (M): CA 53.058 53.058 54.099 -1.041 RESID 12 (M): CB 29.647 29.647 34.630 -4.983 RESID 13 (S): N 118.363 118.363 115.476 2.887 RESID 13 (S): HA 4.515 4.515 4.579 -0.064 RESID 13 (S): CA 55.083 55.083 58.114 -3.031 RESID 13 (S): CB 62.243 62.243 63.917 -1.675 RESID 14 (K): N 123.039 123.039 121.467 1.572 RESID 14 (K): HA 3.926 3.926 3.970 -0.044 RESID 14 (K): CA 55.880 55.880 58.104 -2.224 RESID 14 (K): CB 29.495 29.495 31.980 -2.485 RESID 15 (W): N 118.585 118.585 118.080 0.505 RESID 15 (W): HA 4.379 4.379 4.839 -0.460 RESID 15 (W): CA 55.569 55.569 56.851 -1.282 RESID 15 (W): CB 27.426 27.426 30.288 -2.862 RESID 16 (E): N 119.418 119.418 120.634 -1.216 RESID 16 (E): HA 2.976 2.976 3.524 -0.548 RESID 16 (E): CA 56.540 56.540 60.340 -3.800 RESID 16 (E): CB 27.787 27.787 28.817 -1.030 RESID 17 (E): N 117.377 117.377 118.848 -1.471 RESID 17 (E): HA 3.910 3.910 4.016 -0.106 RESID 17 (E): CA 56.898 56.898 59.619 -2.721 RESID 17 (E): CB 26.853 26.853 29.046 -2.193 RESID 18 (I): N 119.807 119.807 119.381 0.426 RESID 18 (I): HA 3.668 3.668 3.770 -0.102 RESID 18 (I): CA 62.745 62.745 64.924 -2.179 RESID 18 (I): CB 35.663 35.663 37.791 -2.127 RESID 19 (A): N 121.744 121.744 123.119 -1.375 RESID 19 (A): HA 3.955 3.955 3.900 0.055 RESID 19 (A): CA 53.443 53.443 55.180 -1.737 RESID 19 (A): CB 15.274 15.274 17.890 -2.616 RESID 20 (V): N 115.918 115.918 118.895 -2.977 RESID 20 (V): HA 3.399 3.399 3.488 -0.089 RESID 20 (V): CA 64.329 64.329 67.150 -2.821 RESID 20 (V): CB 29.404 29.404 31.477 -2.072 RESID 21 (K): N 119.785 119.785 118.758 1.027 RESID 21 (K): HA 3.921 3.921 3.931 -0.010 RESID 21 (K): CA 57.442 57.442 60.007 -2.565 RESID 21 (K): CB 33.512 33.512 31.578 1.933 RESID 22 (E): N 118.955 118.955 120.146 -1.191 RESID 22 (E): HA 4.069 4.069 4.053 0.016 RESID 22 (E): CA 56.261 56.261 59.398 -3.137 RESID 22 (E): CB 26.096 26.096 29.476 -3.380 RESID 23 (A): N 122.253 122.253 118.757 3.496 RESID 23 (A): HA 4.101 4.101 4.297 -0.196 RESID 23 (A): CA 53.226 53.226 54.559 -1.333 RESID 23 (A): CB 15.509 15.509 18.666 -3.157 RESID 24 (K): N 116.889 116.889 116.372 0.517 RESID 24 (K): HA 4.019 4.019 4.398 -0.379 RESID 24 (K): CA 55.745 55.745 58.205 -2.460 RESID 24 (K): CB 29.185 29.185 33.509 -4.324 RESID 25 (K): N 117.772 117.772 120.834 -3.062 RESID 25 (K): HA 4.023 4.023 4.218 -0.195 RESID 25 (K): CA 56.340 56.340 58.929 -2.589 RESID 25 (K): CB 30.202 30.202 32.289 -2.087 RESID 26 (R): N 117.176 117.176 119.145 -1.969 RESID 26 (R): HA 4.057 4.057 4.102 -0.045 RESID 26 (R): CA 53.991 53.991 57.120 -3.129 RESID 26 (R): CB 28.034 28.034 30.460 -2.426 RESID 27 (Y): N 117.344 117.344 118.504 -1.160 RESID 27 (Y): HA 5.082 5.082 4.947 0.135 RESID 27 (Y): CA 52.558 52.558 55.306 -2.748 RESID 27 (Y): CB 35.987 35.987 38.804 -2.817 RESID 28 (P): HA 4.749 4.749 4.361 0.388 RESID 28 (P): CA 62.393 62.393 64.764 -2.371 RESID 28 (P): CB 29.855 29.855 31.862 -2.007 RESID 29 (L): N 117.758 117.758 117.201 0.557 RESID 29 (L): HA 4.589 4.589 4.526 0.063 RESID 29 (L): CA 51.574 51.574 54.792 -3.218 RESID 29 (L): CB 38.890 38.890 41.350 -2.460 RESID 30 (A): N 122.493 122.493 119.173 3.320 RESID 30 (A): HA 4.851 4.851 4.894 -0.043 RESID 30 (A): CA 48.855 48.855 51.091 -2.236 RESID 30 (A): CB 19.668 19.668 22.414 -2.746 RESID 31 (Q): N 118.936 118.936 118.471 0.465 RESID 31 (Q): HA 4.639 4.639 4.753 -0.114 RESID 31 (Q): CA 51.271 51.271 54.568 -3.297 RESID 31 (Q): CB 28.843 28.843 32.346 -3.503 RESID 32 (V): N 123.815 123.815 124.514 -0.699 RESID 32 (V): HA 4.665 4.665 3.853 0.812 RESID 32 (V): CA 60.265 60.265 62.991 -2.726 RESID 32 (V): CB 28.878 28.878 32.431 -3.553 RESID 33 (L): N 128.709 128.709 122.189 6.520 RESID 33 (L): HA 4.242 4.242 4.609 -0.367 RESID 33 (L): CA 53.383 53.383 54.834 -1.451 RESID 33 (L): CB 41.123 41.123 42.194 -1.071 RESID 34 (F): N 114.779 114.779 118.340 -3.561 RESID 34 (F): HA 3.906 3.906 4.676 -0.770 RESID 34 (F): CA 53.915 53.915 57.472 -3.557 RESID 34 (F): CB 40.653 40.653 42.710 -2.057 RESID 35 (K): N 120.077 120.077 119.308 0.769 RESID 35 (K): HA 5.238 5.238 4.593 0.645 RESID 35 (K): CA 52.297 52.297 56.451 -4.154 RESID 35 (K): CB 32.998 32.998 33.233 -0.235 RESID 36 (Q): N 119.491 119.491 122.926 -3.435 RESID 36 (Q): HA 5.236 5.236 4.797 0.439 RESID 36 (Q): CA 52.197 52.197 54.665 -2.468 RESID 36 (Q): CB 30.609 30.609 33.633 -3.024 RESID 37 (K): N 128.471 128.471 123.909 4.562 RESID 37 (K): HA 4.795 4.795 4.490 0.305 RESID 37 (K): CA 54.661 54.661 56.203 -1.542 RESID 37 (K): CB 31.273 31.273 33.026 -1.753 RESID 38 (V): N 125.112 125.112 122.843 2.269 RESID 38 (V): HA 4.337 4.337 4.297 0.040 RESID 38 (V): CA 60.252 60.252 62.638 -2.386 RESID 38 (V): CB 30.720 30.720 32.882 -2.162 RESID 39 (W): N 123.085 123.085 121.205 1.880 RESID 39 (W): HA 4.849 4.849 4.849 -0.000 RESID 39 (W): CA 54.206 54.206 56.756 -2.550 RESID 39 (W): CB 30.461 30.461 32.288 -1.827 RESID 40 (D): N 123.000 123.000 123.175 -0.175 RESID 40 (D): HA 5.128 5.128 4.712 0.416 RESID 40 (D): CA 51.105 51.105 53.995 -2.890 RESID 40 (D): CB 41.077 41.077 42.068 -0.991 RESID 41 (R): N 123.259 123.259 123.649 -0.390 RESID 41 (R): HA 4.548 4.548 4.562 -0.014 RESID 41 (R): CA 52.623 52.623 54.546 -1.923 RESID 41 (R): CB 31.417 31.417 32.037 -0.620 RESID 42 (K): N 124.798 124.798 118.961 5.837 RESID 42 (K): HA 4.688 4.688 4.313 0.375 RESID 42 (K): CA 53.773 53.773 54.549 -0.776 RESID 42 (K): CB 31.787 31.787 34.991 -3.204 RESID 43 (R): N 124.461 124.461 121.398 3.063 RESID 43 (R): HA 4.649 4.649 4.608 0.041 RESID 43 (R): CA 52.179 52.179 55.286 -3.107 RESID 43 (R): CB 30.149 30.149 31.271 -1.123 RESID 44 (K): N 121.297 121.297 120.264 1.033 RESID 44 (K): HA 4.023 4.023 4.137 -0.114 RESID 44 (K): CA 56.636 56.636 58.718 -2.082 RESID 44 (K): CB 30.112 30.112 32.745 -2.633 RESID 45 (D): N 115.145 115.145 116.283 -1.138 RESID 45 (D): HA 4.750 4.750 4.733 0.017 RESID 45 (D): CA 51.100 51.100 53.948 -2.848 RESID 45 (D): CB 38.693 38.693 41.803 -3.110 RESID 46 (E): N 118.274 118.274 117.464 0.810 RESID 46 (E): HA 4.467 4.467 4.372 0.095 RESID 46 (E): CA 53.722 53.722 55.441 -1.719 RESID 46 (E): CB 30.070 30.070 32.850 -2.780 RESID 47 (A): N 127.506 127.506 119.817 7.689 RESID 47 (A): HA 4.694 4.694 4.677 0.017 RESID 47 (A): CA 48.108 48.108 50.764 -2.656 RESID 47 (A): CB 18.842 18.842 21.568 -2.726 RESID 48 (V): N 118.088 118.088 117.935 0.153 RESID 48 (V): HA 5.345 5.345 5.025 0.320 RESID 48 (V): CA 57.625 57.625 61.746 -4.122 RESID 48 (V): CB 33.496 33.496 35.553 -2.057 RESID 49 (K): N 124.725 124.725 128.596 -3.871 RESID 49 (K): HA 5.357 5.357 4.738 0.619 RESID 49 (K): CA 52.039 52.039 55.251 -3.212 RESID 50 (Q): N 121.028 121.028 120.910 0.118 RESID 50 (Q): HA 4.986 4.986 4.544 0.442 RESID 50 (Q): CA 52.113 52.113 56.984 -4.871 RESID 50 (Q): CB 23.684 23.684 29.992 -6.308 RESID 51 (Y): N 124.549 124.549 117.149 7.400 RESID 51 (Y): HA 5.218 5.218 4.869 0.349 RESID 51 (Y): CA 54.550 54.550 57.184 -2.634 RESID 51 (Y): CB 40.280 40.280 42.013 -1.732 RESID 52 (H): N 121.301 121.301 120.555 0.746 RESID 52 (H): HA 5.219 5.219 5.602 -0.383 RESID 52 (H): CA 51.708 51.708 54.032 -2.324 RESID 52 (H): CB 28.907 28.907 32.029 -3.122 RESID 53 (L): N 127.743 127.743 125.561 2.182 RESID 53 (L): HA 5.208 5.208 4.710 0.498 RESID 53 (L): CA 50.887 50.887 54.193 -3.306 RESID 53 (L): CB 42.084 42.084 46.554 -4.471 RESID 54 (T): N 117.996 117.996 116.022 1.974 RESID 54 (T): HA 4.600 4.600 4.681 -0.081 RESID 54 (T): CA 59.774 59.774 61.747 -1.973 RESID 54 (T): CB 67.153 67.153 69.490 -2.337 RESID 55 (L): N 129.329 129.329 126.261 3.068 RESID 55 (L): HA 5.074 5.074 5.072 0.002 RESID 55 (L): CA 50.769 50.769 52.963 -2.194 RESID 55 (L): CB 42.090 42.090 45.331 -3.241 RESID 56 (R): N 117.231 117.231 118.633 -1.402 RESID 56 (R): HA 5.357 5.357 4.753 0.604 RESID 56 (R): CA 51.875 51.875 54.501 -2.626 RESID 56 (R): CB 31.945 31.945 34.239 -2.294 RESID 57 (E): N 128.411 128.411 125.705 2.706 RESID 57 (E): HA 4.691 4.691 4.825 -0.134 RESID 57 (E): CA 52.864 52.864 55.248 -2.384 RESID 57 (E): CB 29.942 29.942 32.343 -2.401 RESID 58 (G): N 118.265 118.265 117.544 0.721 RESID 58 (G): CA 44.943 44.943 47.332 -2.389 RESID 59 (S): N 122.061 122.061 118.607 3.454 RESID 59 (S): HA 4.567 4.567 4.723 -0.156 RESID 59 (S): CA 55.730 55.730 57.578 -1.848 RESID 59 (S): CB 61.262 61.262 64.144 -2.882 RESID 60 (K): N 124.154 124.154 122.329 1.825 RESID 60 (K): HA 4.620 4.620 4.603 0.017 RESID 60 (K): CA 53.444 53.444 55.950 -2.506 RESID 60 (K): CB 32.144 32.144 34.669 -2.525 RESID 61 (E): N 125.701 125.701 122.352 3.349 RESID 61 (E): HA 5.514 5.514 5.152 0.362 RESID 61 (E): CA 52.106 52.106 55.130 -3.024 RESID 61 (E): CB 29.540 29.540 32.526 -2.986 RESID 62 (F): N 121.360 121.360 120.594 0.766 RESID 62 (F): HA 5.046 5.046 4.875 0.171 RESID 62 (F): CA 53.363 53.363 56.463 -3.100 RESID 62 (F): CB 37.799 37.799 40.918 -3.119 RESID 63 (G): N 107.546 107.546 106.384 1.162 RESID 63 (G): CA 41.632 41.632 43.449 -1.817 RESID 64 (V): N 115.031 115.031 115.925 -0.894 RESID 64 (V): HA 5.020 5.020 4.538 0.482 RESID 64 (V): CA 57.030 57.030 59.231 -2.201 RESID 64 (V): CB 34.152 34.152 35.396 -1.244 RESID 65 (F): N 122.208 122.208 120.980 1.228 RESID 65 (F): HA 5.632 5.632 5.270 0.362 RESID 65 (F): CA 54.000 54.000 56.043 -2.043 RESID 65 (F): CB 39.295 39.295 39.915 -0.620 RESID 66 (V): N 123.832 123.832 125.252 -1.420 RESID 66 (V): HA 5.157 5.157 4.023 1.134 RESID 66 (V): CA 58.634 58.634 63.504 -4.870 RESID 66 (V): CB 32.312 32.312 32.908 -0.596 RESID 67 (T): N 125.293 125.293 125.325 -0.032 RESID 67 (T): CA 57.150 57.150 61.758 -4.608 RESID 67 (T): CB 67.050 67.050 69.468 -2.418 RESID 68 (I): N 128.624 128.624 129.061 -0.437 RESID 68 (I): HA 4.863 4.863 4.297 0.566 RESID 68 (I): CA 58.233 58.233 60.764 -2.531 RESID 68 (I): CB 39.314 39.314 38.389 0.925 RESID 69 (S): N 122.023 122.023 123.683 -1.660 RESID 69 (S): HA 5.804 5.804 5.104 0.700 RESID 69 (S): CA 53.530 53.530 58.426 -4.896 RESID 69 (S): CB 61.921 61.921 63.977 -2.056 RESID 70 (F): N 123.800 123.800 122.623 1.177 RESID 70 (F): HA 5.377 5.377 5.326 0.051 RESID 70 (F): CA 53.143 53.143 55.322 -2.179 RESID 70 (F): CB 40.368 40.368 41.501 -1.133 RESID 71 (D): N 121.547 121.547 121.073 0.474 RESID 71 (D): HA 5.099 5.099 4.990 0.109 RESID 71 (D): CA 48.222 48.222 52.074 -3.852 RESID 71 (D): CB 40.845 40.845 42.398 -1.553 RESID 72 (P): HA 4.365 4.365 4.449 -0.084 RESID 72 (P): CA 61.599 61.599 64.159 -2.560 RESID 72 (P): CB 29.666 29.666 31.913 -2.247 RESID 73 (Y): N 118.085 118.085 119.411 -1.326 RESID 73 (Y): HA 4.626 4.626 4.272 0.354 RESID 73 (Y): CA 57.330 57.330 60.132 -2.802 RESID 73 (Y): CB 35.580 35.580 38.471 -2.891 RESID 74 (S): N 113.942 113.942 111.297 2.645 RESID 74 (S): HA 4.506 4.506 4.570 -0.064 RESID 74 (S): CA 56.253 56.253 58.270 -2.017 RESID 74 (S): CB 62.670 62.670 63.299 -0.629 RESID 75 (Q): N 115.717 115.717 119.773 -4.056 RESID 75 (Q): HA 4.244 4.244 4.575 -0.331 RESID 75 (Q): CA 55.572 55.572 57.227 -1.655 RESID 75 (Q): CB 23.623 23.623 27.327 -3.704 RESID 76 (K): N 119.205 119.205 119.697 -0.492 RESID 76 (K): HA 4.444 4.444 4.508 -0.064 RESID 76 (K): CA 54.013 54.013 55.870 -1.857 RESID 76 (K): CB 31.375 31.375 33.223 -1.848 RESID 77 (V): N 125.587 125.587 127.519 -1.932 RESID 77 (V): HA 4.004 4.004 4.017 -0.013 RESID 77 (V): CA 61.558 61.558 62.603 -1.045 RESID 77 (V): CB 30.401 30.401 32.495 -2.094 RESID 78 (N): N 126.604 126.604 128.637 -2.033 RESID 78 (N): HA 4.950 4.950 4.715 0.235 RESID 78 (N): CA 51.577 51.577 55.259 -3.682 RESID 78 (N): CB 37.361 37.361 39.124 -1.764 RESID 79 (K): N 118.463 118.463 118.332 0.131 RESID 79 (K): HA 4.618 4.618 4.725 -0.107 RESID 79 (K): CA 53.572 53.572 55.584 -2.011 RESID 79 (K): CB 33.529 33.529 36.380 -2.851 RESID 80 (I): N 123.294 123.294 120.397 2.897 RESID 80 (I): HA 5.071 5.071 5.183 -0.112 RESID 80 (I): CA 57.696 57.696 59.841 -2.145 RESID 80 (I): CB 38.260 38.260 40.945 -2.685 RESID 81 (A): N 130.466 130.466 127.872 2.594 RESID 81 (A): HA 5.036 5.036 4.814 0.222 RESID 81 (A): CA 48.222 48.222 50.690 -2.468 RESID 81 (A): CB 20.074 20.074 22.663 -2.589 RESID 82 (I): N 122.249 122.249 119.184 3.065 RESID 82 (I): HA 5.242 5.242 4.466 0.776 RESID 82 (I): CA 57.675 57.675 60.093 -2.417 RESID 82 (I): CB 37.792 37.792 41.178 -3.386 RESID 83 (L): N 129.605 129.605 127.914 1.691 RESID 83 (L): HA 4.954 4.954 5.045 -0.091 RESID 83 (L): CA 51.332 51.332 53.512 -2.180 RESID 83 (L): CB 43.475 43.475 46.061 -2.586 RESID 84 (E): N 125.594 125.594 123.141 2.453 RESID 84 (E): HA 4.712 4.712 4.711 0.001 RESID 84 (E): CA 54.390 54.390 55.101 -0.711 RESID 84 (E): CB 28.122 28.122 33.030 -4.908 RESID 85 (E): N 123.904 123.904 124.569 -0.665 RESID 85 (E): HA 4.429 4.429 4.276 0.153 RESID 85 (E): CA 53.896 53.896 56.056 -2.160 RESID 85 (E): CB 28.642 28.642 30.943 -2.301 RESID 86 (Y): N 123.323 123.323 118.556 4.767 RESID 86 (Y): HA 4.721 4.721 4.962 -0.241 RESID 86 (Y): CA 53.909 53.909 57.036 -3.127 RESID 86 (Y): CB 36.596 36.596 40.035 -3.439 N HA C CA CB H RESID 3 (E): 1.723 0.015 ----- 3.455 -0.054 ----- RESID 4 (T): 9.198 0.316 ----- -1.428 -3.189 ----- RESID 5 (P): ----- ----- ----- -3.086 -2.503 ----- RESID 6 (L): 1.225 -0.035 ----- -1.463 -0.052 ----- RESID 8 (T): 1.891 -0.113 ----- -1.532 -3.616 ----- RESID 9 (A): 0.302 -0.020 ----- -1.883 -1.102 ----- RESID 10 (R): -1.323 -0.217 ----- -1.964 -4.054 ----- RESID 11 (H): 0.551 0.364 ----- -3.972 -2.520 ----- RESID 12 (M): 0.732 -0.051 ----- -1.041 -4.983 ----- RESID 13 (S): 2.887 -0.064 ----- -3.031 -1.675 ----- RESID 14 (K): 1.572 -0.044 ----- -2.224 -2.485 ----- RESID 15 (W): 0.505 -0.460 ----- -1.282 -2.862 ----- RESID 16 (E): -1.216 -0.548 ----- -3.800 -1.030 ----- RESID 17 (E): -1.471 -0.106 ----- -2.721 -2.193 ----- RESID 18 (I): 0.426 -0.102 ----- -2.179 -2.127 ----- RESID 19 (A): -1.375 0.055 ----- -1.737 -2.616 ----- RESID 20 (V): -2.977 -0.089 ----- -2.821 -2.072 ----- RESID 21 (K): 1.027 -0.010 ----- -2.565 1.933 ----- RESID 22 (E): -1.191 0.016 ----- -3.137 -3.380 ----- RESID 23 (A): 3.496 -0.196 ----- -1.333 -3.157 ----- RESID 24 (K): 0.517 -0.379 ----- -2.460 -4.324 ----- RESID 25 (K): -3.062 -0.195 ----- -2.589 -2.087 ----- RESID 26 (R): -1.969 -0.045 ----- -3.129 -2.426 ----- RESID 27 (Y): -1.160 0.135 ----- -2.748 -2.817 ----- RESID 28 (P): ----- 0.388 ----- -2.371 -2.007 ----- RESID 29 (L): 0.557 0.063 ----- -3.218 -2.460 ----- RESID 30 (A): 3.320 -0.043 ----- -2.236 -2.746 ----- RESID 31 (Q): 0.465 -0.114 ----- -3.297 -3.503 ----- RESID 32 (V): -0.699 0.812 ----- -2.726 -3.553 ----- RESID 33 (L): 6.520 -0.367 ----- -1.451 -1.071 ----- RESID 34 (F): -3.561 -0.770 ----- -3.557 -2.057 ----- RESID 35 (K): 0.769 0.645 ----- -4.154 -0.235 ----- RESID 36 (Q): -3.435 0.439 ----- -2.468 -3.024 ----- RESID 37 (K): 4.562 0.305 ----- -1.542 -1.753 ----- RESID 38 (V): 2.269 0.040 ----- -2.386 -2.162 ----- RESID 39 (W): 1.880 -0.000 ----- -2.550 -1.827 ----- RESID 40 (D): -0.175 0.416 ----- -2.890 -0.991 ----- RESID 41 (R): -0.390 -0.014 ----- -1.923 -0.620 ----- RESID 42 (K): 5.837 0.375 ----- -0.776 -3.204 ----- RESID 43 (R): 3.063 0.041 ----- -3.107 -1.123 ----- RESID 44 (K): 1.033 -0.114 ----- -2.082 -2.633 ----- RESID 45 (D): -1.138 0.017 ----- -2.848 -3.110 ----- RESID 46 (E): 0.810 0.095 ----- -1.719 -2.780 ----- RESID 47 (A): 7.689 0.017 ----- -2.656 -2.726 ----- RESID 48 (V): 0.153 0.320 ----- -4.122 -2.057 ----- RESID 49 (K): -3.871 0.619 ----- -3.212 ----- ----- RESID 50 (Q): 0.118 0.442 ----- -4.871 -6.308 ----- RESID 51 (Y): 7.400 0.349 ----- -2.634 -1.732 ----- RESID 52 (H): 0.746 -0.383 ----- -2.324 -3.122 ----- RESID 53 (L): 2.182 0.498 ----- -3.306 -4.471 ----- RESID 54 (T): 1.974 -0.081 ----- -1.973 -2.337 ----- RESID 55 (L): 3.068 0.002 ----- -2.194 -3.241 ----- RESID 56 (R): -1.402 0.604 ----- -2.626 -2.294 ----- RESID 57 (E): 2.706 -0.134 ----- -2.384 -2.401 ----- RESID 58 (G): 0.721 ----- ----- -2.389 ----- ----- RESID 59 (S): 3.454 -0.156 ----- -1.848 -2.882 ----- RESID 60 (K): 1.825 0.017 ----- -2.506 -2.525 ----- RESID 61 (E): 3.349 0.362 ----- -3.024 -2.986 ----- RESID 62 (F): 0.766 0.171 ----- -3.100 -3.119 ----- RESID 63 (G): 1.162 ----- ----- -1.817 ----- ----- RESID 64 (V): -0.894 0.482 ----- -2.201 -1.244 ----- RESID 65 (F): 1.228 0.362 ----- -2.043 -0.620 ----- RESID 66 (V): -1.420 1.134 ----- -4.870 -0.596 ----- RESID 67 (T): -0.032 ----- ----- -4.608 -2.418 ----- RESID 68 (I): -0.437 0.566 ----- -2.531 0.925 ----- RESID 69 (S): -1.660 0.700 ----- -4.896 -2.056 ----- RESID 70 (F): 1.177 0.051 ----- -2.179 -1.133 ----- RESID 71 (D): 0.474 0.109 ----- -3.852 -1.553 ----- RESID 72 (P): ----- -0.084 ----- -2.560 -2.247 ----- RESID 73 (Y): -1.326 0.354 ----- -2.802 -2.891 ----- RESID 74 (S): 2.645 -0.064 ----- -2.017 -0.629 ----- RESID 75 (Q): -4.056 -0.331 ----- -1.655 -3.704 ----- RESID 76 (K): -0.492 -0.064 ----- -1.857 -1.848 ----- RESID 77 (V): -1.932 -0.013 ----- -1.045 -2.094 ----- RESID 78 (N): -2.033 0.235 ----- -3.682 -1.764 ----- RESID 79 (K): 0.131 -0.107 ----- -2.011 -2.851 ----- RESID 80 (I): 2.897 -0.112 ----- -2.145 -2.685 ----- RESID 81 (A): 2.594 0.222 ----- -2.468 -2.589 ----- RESID 82 (I): 3.065 0.776 ----- -2.417 -3.386 ----- RESID 83 (L): 1.691 -0.091 ----- -2.180 -2.586 ----- RESID 84 (E): 2.453 0.001 ----- -0.711 -4.908 ----- RESID 85 (E): -0.665 0.153 ----- -2.160 -2.301 ----- RESID 86 (Y): 4.767 -0.241 ----- -3.127 -3.439 ----- DATA CS_STAT_INFO N RMS: 2.709 ppm Count: 81 Average Difference: -0.914 +/- 2.565 ppm DATA CS_STAT_INFO HA RMS: 0.338 ppm Count: 79 Average Difference: -0.090 +/- 0.327 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.693 ppm Count: 84 Average Difference: 2.457 +/- 1.109 ppm DATA CS_STAT_INFO CB RMS: 2.675 ppm Count: 81 Average Difference: 2.355 +/- 1.276 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 33: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.598 120.598 120.506 0.092 RESID 2 (E): CA 53.965 53.965 55.864 -1.899 RESID 2 (E): CB 27.978 27.978 32.100 -4.122 RESID 3 (E): N 120.984 120.984 120.008 0.976 RESID 3 (E): HA 4.198 4.198 4.395 -0.197 RESID 3 (E): CA 60.035 60.035 56.367 3.668 RESID 3 (E): CB 30.268 30.268 30.846 -0.578 RESID 4 (T): N 117.936 117.936 109.444 8.492 RESID 4 (T): HA 4.665 4.665 4.380 0.285 RESID 4 (T): CA 57.307 57.307 58.728 -1.421 RESID 4 (T): CB 67.215 67.215 69.990 -2.775 RESID 5 (P): CA 60.740 60.740 63.759 -3.019 RESID 5 (P): CB 29.700 29.700 31.810 -2.110 RESID 6 (L): N 122.097 122.097 116.942 5.155 RESID 6 (L): HA 4.381 4.381 4.719 -0.338 RESID 6 (L): CA 53.015 53.015 54.189 -1.174 RESID 6 (L): CB 40.054 40.054 42.406 -2.352 RESID 8 (T): N 116.987 116.987 119.286 -2.299 RESID 8 (T): HA 4.348 4.348 4.213 0.135 RESID 8 (T): CA 59.340 59.340 63.544 -4.204 RESID 8 (T): CB 67.234 67.234 67.463 -0.229 RESID 9 (A): N 125.944 125.944 129.575 -3.631 RESID 9 (A): HA 4.374 4.374 4.440 -0.066 RESID 9 (A): CA 50.009 50.009 51.992 -1.983 RESID 9 (A): CB 16.807 16.807 21.462 -4.655 RESID 10 (R): N 119.637 119.637 120.254 -0.617 RESID 10 (R): HA 4.323 4.323 4.344 -0.021 RESID 10 (R): CA 53.532 53.532 56.157 -2.625 RESID 10 (R): CB 28.492 28.492 30.169 -1.677 RESID 11 (H): N 119.667 119.667 115.839 3.828 RESID 11 (H): HA 4.717 4.717 5.016 -0.299 RESID 11 (H): CA 52.790 52.790 54.842 -2.052 RESID 11 (H): CB 27.033 27.033 31.603 -4.570 RESID 12 (M): N 122.280 122.280 119.807 2.473 RESID 12 (M): HA 4.543 4.543 4.764 -0.221 RESID 12 (M): CA 53.058 53.058 54.491 -1.433 RESID 12 (M): CB 29.647 29.647 35.592 -5.945 RESID 13 (S): N 118.363 118.363 116.564 1.799 RESID 13 (S): HA 4.515 4.515 4.382 0.133 RESID 13 (S): CA 55.083 55.083 58.467 -3.384 RESID 13 (S): CB 62.243 62.243 64.462 -2.219 RESID 14 (K): N 123.039 123.039 122.805 0.234 RESID 14 (K): HA 3.926 3.926 3.837 0.089 RESID 14 (K): CA 55.880 55.880 58.277 -2.397 RESID 14 (K): CB 29.495 29.495 31.870 -2.375 RESID 15 (W): N 118.585 118.585 116.492 2.093 RESID 15 (W): HA 4.379 4.379 4.775 -0.396 RESID 15 (W): CA 55.569 55.569 56.831 -1.262 RESID 15 (W): CB 27.426 27.426 29.408 -1.982 RESID 16 (E): N 119.418 119.418 120.315 -0.897 RESID 16 (E): HA 2.976 2.976 3.333 -0.357 RESID 16 (E): CA 56.540 56.540 60.189 -3.649 RESID 16 (E): CB 27.787 27.787 28.911 -1.124 RESID 17 (E): N 117.377 117.377 117.894 -0.517 RESID 17 (E): HA 3.910 3.910 4.015 -0.105 RESID 17 (E): CA 56.898 56.898 59.234 -2.336 RESID 17 (E): CB 26.853 26.853 29.233 -2.380 RESID 18 (I): N 119.807 119.807 120.185 -0.378 RESID 18 (I): HA 3.668 3.668 3.751 -0.083 RESID 18 (I): CA 62.745 62.745 65.347 -2.603 RESID 18 (I): CB 35.663 35.663 37.826 -2.163 RESID 19 (A): N 121.744 121.744 123.294 -1.550 RESID 19 (A): HA 3.955 3.955 3.975 -0.020 RESID 19 (A): CA 53.443 53.443 55.350 -1.907 RESID 19 (A): CB 15.274 15.274 18.040 -2.766 RESID 20 (V): N 115.918 115.918 118.405 -2.487 RESID 20 (V): HA 3.399 3.399 3.453 -0.054 RESID 20 (V): CA 64.329 64.329 66.885 -2.556 RESID 20 (V): CB 29.404 29.404 31.017 -1.613 RESID 21 (K): N 119.785 119.785 119.220 0.565 RESID 21 (K): HA 3.921 3.921 3.923 -0.002 RESID 21 (K): CA 57.442 57.442 60.066 -2.624 RESID 21 (K): CB 33.512 33.512 32.240 1.272 RESID 22 (E): N 118.955 118.955 119.125 -0.170 RESID 22 (E): HA 4.069 4.069 4.116 -0.047 RESID 22 (E): CA 56.261 56.261 59.173 -2.912 RESID 22 (E): CB 26.096 26.096 29.467 -3.371 RESID 23 (A): N 122.253 122.253 119.130 3.123 RESID 23 (A): HA 4.101 4.101 4.435 -0.334 RESID 23 (A): CA 53.226 53.226 53.893 -0.667 RESID 23 (A): CB 15.509 15.509 18.648 -3.139 RESID 24 (K): N 116.889 116.889 115.591 1.298 RESID 24 (K): HA 4.019 4.019 4.470 -0.451 RESID 24 (K): CA 55.745 55.745 57.301 -1.556 RESID 24 (K): CB 29.185 29.185 33.539 -4.354 RESID 25 (K): N 117.772 117.772 121.490 -3.718 RESID 25 (K): HA 4.023 4.023 4.179 -0.156 RESID 25 (K): CA 56.340 56.340 59.033 -2.693 RESID 25 (K): CB 30.202 30.202 32.294 -2.092 RESID 26 (R): N 117.176 117.176 119.101 -1.925 RESID 26 (R): HA 4.057 4.057 4.032 0.025 RESID 26 (R): CA 53.991 53.991 57.261 -3.271 RESID 26 (R): CB 28.034 28.034 30.440 -2.406 RESID 27 (Y): N 117.344 117.344 118.404 -1.060 RESID 27 (Y): HA 5.082 5.082 4.961 0.121 RESID 27 (Y): CA 52.558 52.558 55.139 -2.580 RESID 27 (Y): CB 35.987 35.987 38.870 -2.883 RESID 28 (P): HA 4.749 4.749 4.441 0.308 RESID 28 (P): CA 62.393 62.393 64.895 -2.502 RESID 28 (P): CB 29.855 29.855 32.146 -2.291 RESID 29 (L): N 117.758 117.758 118.114 -0.356 RESID 29 (L): HA 4.589 4.589 4.503 0.086 RESID 29 (L): CA 51.574 51.574 54.407 -2.833 RESID 29 (L): CB 38.890 38.890 41.933 -3.043 RESID 30 (A): N 122.493 122.493 118.436 4.057 RESID 30 (A): HA 4.851 4.851 5.036 -0.185 RESID 30 (A): CA 48.855 48.855 50.772 -1.917 RESID 30 (A): CB 19.668 19.668 22.168 -2.500 RESID 31 (Q): N 118.936 118.936 116.587 2.349 RESID 31 (Q): HA 4.639 4.639 4.751 -0.112 RESID 31 (Q): CA 51.271 51.271 54.389 -3.118 RESID 31 (Q): CB 28.843 28.843 32.867 -4.024 RESID 32 (V): N 123.815 123.815 122.093 1.722 RESID 32 (V): HA 4.665 4.665 4.443 0.222 RESID 32 (V): CA 60.265 60.265 61.725 -1.460 RESID 32 (V): CB 28.878 28.878 32.967 -4.089 RESID 33 (L): N 128.709 128.709 122.357 6.352 RESID 33 (L): HA 4.242 4.242 4.753 -0.511 RESID 33 (L): CA 53.383 53.383 54.402 -1.019 RESID 33 (L): CB 41.123 41.123 42.954 -1.831 RESID 34 (F): N 114.779 114.779 119.689 -4.910 RESID 34 (F): HA 3.906 3.906 4.660 -0.754 RESID 34 (F): CA 53.915 53.915 57.791 -3.876 RESID 34 (F): CB 40.653 40.653 43.493 -2.840 RESID 35 (K): N 120.077 120.077 125.357 -5.280 RESID 35 (K): HA 5.238 5.238 4.605 0.633 RESID 35 (K): CA 52.297 52.297 55.421 -3.124 RESID 35 (K): CB 32.998 32.998 33.784 -0.786 RESID 36 (Q): N 119.491 119.491 124.091 -4.600 RESID 36 (Q): HA 5.236 5.236 4.591 0.645 RESID 36 (Q): CA 52.197 52.197 54.877 -2.680 RESID 36 (Q): CB 30.609 30.609 32.270 -1.661 RESID 37 (K): N 128.471 128.471 124.515 3.956 RESID 37 (K): HA 4.795 4.795 4.183 0.612 RESID 37 (K): CA 54.661 54.661 56.056 -1.395 RESID 37 (K): CB 31.273 31.273 33.453 -2.180 RESID 38 (V): N 125.112 125.112 114.244 10.868 RESID 38 (V): HA 4.337 4.337 4.587 -0.250 RESID 38 (V): CA 60.252 60.252 59.729 0.523 RESID 38 (V): CB 30.720 30.720 34.083 -3.363 RESID 39 (W): N 123.085 123.085 122.784 0.301 RESID 39 (W): HA 4.849 4.849 4.468 0.381 RESID 39 (W): CA 54.206 54.206 58.240 -4.034 RESID 39 (W): CB 30.461 30.461 29.366 1.095 RESID 40 (D): N 123.000 123.000 129.823 -6.823 RESID 40 (D): HA 5.128 5.128 5.000 0.128 RESID 40 (D): CA 51.105 51.105 53.322 -2.217 RESID 40 (D): CB 41.077 41.077 41.887 -0.810 RESID 41 (R): N 123.259 123.259 121.489 1.770 RESID 41 (R): HA 4.548 4.548 4.320 0.228 RESID 41 (R): CA 52.623 52.623 54.053 -1.430 RESID 41 (R): CB 31.417 31.417 33.826 -2.409 RESID 42 (K): N 124.798 124.798 120.341 4.457 RESID 42 (K): HA 4.688 4.688 4.737 -0.049 RESID 42 (K): CA 53.773 53.773 54.760 -0.987 RESID 42 (K): CB 31.787 31.787 35.411 -3.624 RESID 43 (R): N 124.461 124.461 118.565 5.896 RESID 43 (R): HA 4.649 4.649 4.627 0.022 RESID 43 (R): CA 52.179 52.179 54.785 -2.607 RESID 43 (R): CB 30.149 30.149 32.922 -2.773 RESID 44 (K): N 121.297 121.297 121.056 0.241 RESID 44 (K): HA 4.023 4.023 4.091 -0.068 RESID 44 (K): CA 56.636 56.636 58.880 -2.244 RESID 44 (K): CB 30.112 30.112 32.476 -2.364 RESID 45 (D): N 115.145 115.145 114.657 0.488 RESID 45 (D): HA 4.750 4.750 4.921 -0.171 RESID 45 (D): CA 51.100 51.100 53.794 -2.694 RESID 45 (D): CB 38.693 38.693 41.632 -2.939 RESID 46 (E): N 118.274 118.274 118.486 -0.212 RESID 46 (E): HA 4.467 4.467 4.800 -0.333 RESID 46 (E): CA 53.722 53.722 55.035 -1.313 RESID 46 (E): CB 30.070 30.070 33.781 -3.711 RESID 47 (A): N 127.506 127.506 121.859 5.647 RESID 47 (A): HA 4.694 4.694 4.893 -0.199 RESID 47 (A): CA 48.108 48.108 50.523 -2.415 RESID 47 (A): CB 18.842 18.842 22.129 -3.287 RESID 48 (V): N 118.088 118.088 113.664 4.424 RESID 48 (V): HA 5.345 5.345 5.387 -0.042 RESID 48 (V): CA 57.625 57.625 59.468 -1.843 RESID 48 (V): CB 33.496 33.496 35.795 -2.299 RESID 49 (K): N 124.725 124.725 120.935 3.790 RESID 49 (K): HA 5.357 5.357 4.845 0.512 RESID 49 (K): CA 52.039 52.039 55.946 -3.907 RESID 50 (Q): N 121.028 121.028 120.482 0.546 RESID 50 (Q): HA 4.986 4.986 4.543 0.443 RESID 50 (Q): CA 52.113 52.113 56.883 -4.770 RESID 50 (Q): CB 23.684 23.684 29.736 -6.052 RESID 51 (Y): N 124.549 124.549 115.530 9.019 RESID 51 (Y): HA 5.218 5.218 4.985 0.233 RESID 51 (Y): CA 54.550 54.550 57.225 -2.675 RESID 51 (Y): CB 40.280 40.280 42.304 -2.025 RESID 52 (H): N 121.301 121.301 122.869 -1.568 RESID 52 (H): HA 5.219 5.219 4.630 0.589 RESID 52 (H): CA 51.708 51.708 53.528 -1.819 RESID 52 (H): CB 28.907 28.907 28.794 0.113 RESID 53 (L): N 127.743 127.743 126.011 1.732 RESID 53 (L): HA 5.208 5.208 4.304 0.904 RESID 53 (L): CA 50.887 50.887 55.949 -5.062 RESID 53 (L): CB 42.084 42.084 43.487 -1.403 RESID 54 (T): N 117.996 117.996 116.241 1.755 RESID 54 (T): HA 4.600 4.600 4.440 0.160 RESID 54 (T): CA 59.774 59.774 62.051 -2.277 RESID 54 (T): CB 67.153 67.153 70.157 -3.004 RESID 55 (L): N 129.329 129.329 125.192 4.137 RESID 55 (L): HA 5.074 5.074 5.114 -0.040 RESID 55 (L): CA 50.769 50.769 52.883 -2.114 RESID 55 (L): CB 42.090 42.090 44.292 -2.202 RESID 56 (R): N 117.231 117.231 120.089 -2.858 RESID 56 (R): HA 5.357 5.357 4.702 0.655 RESID 56 (R): CA 51.875 51.875 54.702 -2.827 RESID 56 (R): CB 31.945 31.945 33.491 -1.546 RESID 57 (E): N 128.411 128.411 128.656 -0.245 RESID 57 (E): HA 4.691 4.691 4.876 -0.185 RESID 57 (E): CA 52.864 52.864 54.893 -2.029 RESID 57 (E): CB 29.942 29.942 31.390 -1.448 RESID 58 (G): N 118.265 118.265 117.754 0.511 RESID 58 (G): CA 44.943 44.943 46.847 -1.904 RESID 59 (S): N 122.061 122.061 120.695 1.366 RESID 59 (S): HA 4.567 4.567 4.668 -0.101 RESID 59 (S): CA 55.730 55.730 57.417 -1.687 RESID 59 (S): CB 61.262 61.262 63.497 -2.235 RESID 60 (K): N 124.154 124.154 121.808 2.346 RESID 60 (K): HA 4.620 4.620 4.632 -0.012 RESID 60 (K): CA 53.444 53.444 55.754 -2.310 RESID 60 (K): CB 32.144 32.144 35.219 -3.075 RESID 61 (E): N 125.701 125.701 122.755 2.946 RESID 61 (E): HA 5.514 5.514 5.141 0.373 RESID 61 (E): CA 52.106 52.106 55.504 -3.397 RESID 61 (E): CB 29.540 29.540 32.487 -2.947 RESID 62 (F): N 121.360 121.360 118.360 3.000 RESID 62 (F): HA 5.046 5.046 4.877 0.169 RESID 62 (F): CA 53.363 53.363 56.286 -2.923 RESID 62 (F): CB 37.799 37.799 41.740 -3.941 RESID 63 (G): N 107.546 107.546 108.685 -1.139 RESID 63 (G): CA 41.632 41.632 44.144 -2.512 RESID 64 (V): N 115.031 115.031 117.004 -1.973 RESID 64 (V): HA 5.020 5.020 5.183 -0.163 RESID 64 (V): CA 57.030 57.030 58.589 -1.559 RESID 64 (V): CB 34.152 34.152 35.200 -1.048 RESID 65 (F): N 122.208 122.208 117.028 5.180 RESID 65 (F): HA 5.632 5.632 5.812 -0.180 RESID 65 (F): CA 54.000 54.000 56.578 -2.578 RESID 65 (F): CB 39.295 39.295 43.526 -4.231 RESID 66 (V): N 123.832 123.832 121.195 2.637 RESID 66 (V): HA 5.157 5.157 4.745 0.412 RESID 66 (V): CA 58.634 58.634 61.340 -2.707 RESID 66 (V): CB 32.312 32.312 35.104 -2.792 RESID 67 (T): N 125.293 125.293 124.218 1.075 RESID 67 (T): CA 57.150 57.150 61.930 -4.780 RESID 67 (T): CB 67.050 67.050 69.756 -2.706 RESID 68 (I): N 128.624 128.624 128.113 0.511 RESID 68 (I): HA 4.863 4.863 4.430 0.433 RESID 68 (I): CA 58.233 58.233 60.409 -2.176 RESID 68 (I): CB 39.314 39.314 40.703 -1.389 RESID 69 (S): N 122.023 122.023 123.395 -1.372 RESID 69 (S): HA 5.804 5.804 5.246 0.558 RESID 69 (S): CA 53.530 53.530 57.126 -3.596 RESID 69 (S): CB 61.921 61.921 63.189 -1.268 RESID 70 (F): N 123.800 123.800 122.251 1.549 RESID 70 (F): HA 5.377 5.377 5.333 0.044 RESID 70 (F): CA 53.143 53.143 55.261 -2.118 RESID 70 (F): CB 40.368 40.368 42.270 -1.902 RESID 71 (D): N 121.547 121.547 117.455 4.092 RESID 71 (D): HA 5.099 5.099 4.977 0.122 RESID 71 (D): CA 48.222 48.222 50.067 -1.845 RESID 71 (D): CB 40.845 40.845 43.029 -2.184 RESID 72 (P): HA 4.365 4.365 4.613 -0.248 RESID 72 (P): CA 61.599 61.599 63.838 -2.239 RESID 72 (P): CB 29.666 29.666 31.809 -2.143 RESID 73 (Y): N 118.085 118.085 119.425 -1.340 RESID 73 (Y): HA 4.626 4.626 4.503 0.123 RESID 73 (Y): CA 57.330 57.330 60.208 -2.878 RESID 73 (Y): CB 35.580 35.580 38.940 -3.360 RESID 74 (S): N 113.942 113.942 111.358 2.584 RESID 74 (S): HA 4.506 4.506 4.559 -0.053 RESID 74 (S): CA 56.253 56.253 58.500 -2.247 RESID 74 (S): CB 62.670 62.670 64.569 -1.899 RESID 75 (Q): N 115.717 115.717 118.942 -3.225 RESID 75 (Q): HA 4.244 4.244 4.528 -0.284 RESID 75 (Q): CA 55.572 55.572 57.566 -1.994 RESID 75 (Q): CB 23.623 23.623 27.179 -3.556 RESID 76 (K): N 119.205 119.205 121.201 -1.996 RESID 76 (K): HA 4.444 4.444 4.536 -0.092 RESID 76 (K): CA 54.013 54.013 55.915 -1.902 RESID 76 (K): CB 31.375 31.375 34.016 -2.641 RESID 77 (V): N 125.587 125.587 125.137 0.450 RESID 77 (V): HA 4.004 4.004 4.418 -0.414 RESID 77 (V): CA 61.558 61.558 60.813 0.745 RESID 77 (V): CB 30.401 30.401 32.869 -2.468 RESID 78 (N): N 126.604 126.604 129.159 -2.555 RESID 78 (N): HA 4.950 4.950 4.762 0.188 RESID 78 (N): CA 51.577 51.577 54.861 -3.284 RESID 78 (N): CB 37.361 37.361 39.324 -1.962 RESID 79 (K): N 118.463 118.463 118.607 -0.144 RESID 79 (K): HA 4.618 4.618 4.803 -0.185 RESID 79 (K): CA 53.572 53.572 55.866 -2.294 RESID 79 (K): CB 33.529 33.529 36.102 -2.573 RESID 80 (I): N 123.294 123.294 120.709 2.585 RESID 80 (I): HA 5.071 5.071 4.935 0.136 RESID 80 (I): CA 57.696 57.696 60.448 -2.752 RESID 80 (I): CB 38.260 38.260 40.666 -2.406 RESID 81 (A): N 130.466 130.466 128.477 1.989 RESID 81 (A): HA 5.036 5.036 4.803 0.233 RESID 81 (A): CA 48.222 48.222 50.980 -2.758 RESID 81 (A): CB 20.074 20.074 22.752 -2.678 RESID 82 (I): N 122.249 122.249 119.501 2.748 RESID 82 (I): HA 5.242 5.242 4.624 0.618 RESID 82 (I): CA 57.675 57.675 60.410 -2.735 RESID 82 (I): CB 37.792 37.792 40.158 -2.366 RESID 83 (L): N 129.605 129.605 129.416 0.189 RESID 83 (L): HA 4.954 4.954 4.919 0.035 RESID 83 (L): CA 51.332 51.332 53.515 -2.183 RESID 83 (L): CB 43.475 43.475 45.767 -2.292 RESID 84 (E): N 125.594 125.594 120.279 5.315 RESID 84 (E): HA 4.712 4.712 4.723 -0.011 RESID 84 (E): CA 54.390 54.390 55.468 -1.078 RESID 84 (E): CB 28.122 28.122 33.016 -4.894 RESID 85 (E): N 123.904 123.904 121.215 2.689 RESID 85 (E): HA 4.429 4.429 4.348 0.081 RESID 85 (E): CA 53.896 53.896 56.207 -2.311 RESID 85 (E): CB 28.642 28.642 31.014 -2.372 RESID 86 (Y): N 123.323 123.323 119.123 4.200 RESID 86 (Y): HA 4.721 4.721 5.091 -0.370 RESID 86 (Y): CA 53.909 53.909 56.908 -2.999 RESID 86 (Y): CB 36.596 36.596 39.879 -3.283 N HA C CA CB H RESID 3 (E): 0.976 -0.197 ----- 3.668 -0.578 ----- RESID 4 (T): 8.492 0.285 ----- -1.421 -2.775 ----- RESID 5 (P): ----- ----- ----- -3.019 -2.110 ----- RESID 6 (L): 5.155 -0.338 ----- -1.174 -2.352 ----- RESID 8 (T): -2.299 0.135 ----- -4.204 -0.229 ----- RESID 9 (A): -3.631 -0.066 ----- -1.983 -4.655 ----- RESID 10 (R): -0.617 -0.021 ----- -2.625 -1.677 ----- RESID 11 (H): 3.828 -0.299 ----- -2.052 -4.570 ----- RESID 12 (M): 2.473 -0.221 ----- -1.433 -5.945 ----- RESID 13 (S): 1.799 0.133 ----- -3.384 -2.219 ----- RESID 14 (K): 0.234 0.089 ----- -2.397 -2.375 ----- RESID 15 (W): 2.093 -0.396 ----- -1.262 -1.982 ----- RESID 16 (E): -0.897 -0.357 ----- -3.649 -1.124 ----- RESID 17 (E): -0.517 -0.105 ----- -2.336 -2.380 ----- RESID 18 (I): -0.378 -0.083 ----- -2.603 -2.163 ----- RESID 19 (A): -1.550 -0.020 ----- -1.907 -2.766 ----- RESID 20 (V): -2.487 -0.054 ----- -2.556 -1.613 ----- RESID 21 (K): 0.565 -0.002 ----- -2.624 1.272 ----- RESID 22 (E): -0.170 -0.047 ----- -2.912 -3.371 ----- RESID 23 (A): 3.123 -0.334 ----- -0.667 -3.139 ----- RESID 24 (K): 1.298 -0.451 ----- -1.556 -4.354 ----- RESID 25 (K): -3.718 -0.156 ----- -2.693 -2.092 ----- RESID 26 (R): -1.925 0.025 ----- -3.271 -2.406 ----- RESID 27 (Y): -1.060 0.121 ----- -2.580 -2.883 ----- RESID 28 (P): ----- 0.308 ----- -2.502 -2.291 ----- RESID 29 (L): -0.356 0.086 ----- -2.833 -3.043 ----- RESID 30 (A): 4.057 -0.185 ----- -1.917 -2.500 ----- RESID 31 (Q): 2.349 -0.112 ----- -3.118 -4.024 ----- RESID 32 (V): 1.722 0.222 ----- -1.460 -4.089 ----- RESID 33 (L): 6.352 -0.511 ----- -1.019 -1.831 ----- RESID 34 (F): -4.910 -0.754 ----- -3.876 -2.840 ----- RESID 35 (K): -5.280 0.633 ----- -3.124 -0.786 ----- RESID 36 (Q): -4.600 0.645 ----- -2.680 -1.661 ----- RESID 37 (K): 3.956 0.612 ----- -1.395 -2.180 ----- RESID 38 (V): 10.868 -0.250 ----- 0.523 -3.363 ----- RESID 39 (W): 0.301 0.381 ----- -4.034 1.095 ----- RESID 40 (D): -6.823 0.128 ----- -2.217 -0.810 ----- RESID 41 (R): 1.770 0.228 ----- -1.430 -2.409 ----- RESID 42 (K): 4.457 -0.049 ----- -0.987 -3.624 ----- RESID 43 (R): 5.896 0.022 ----- -2.607 -2.773 ----- RESID 44 (K): 0.241 -0.068 ----- -2.244 -2.364 ----- RESID 45 (D): 0.488 -0.171 ----- -2.694 -2.939 ----- RESID 46 (E): -0.212 -0.333 ----- -1.313 -3.711 ----- RESID 47 (A): 5.647 -0.199 ----- -2.415 -3.287 ----- RESID 48 (V): 4.424 -0.042 ----- -1.843 -2.299 ----- RESID 49 (K): 3.790 0.512 ----- -3.907 ----- ----- RESID 50 (Q): 0.546 0.443 ----- -4.770 -6.052 ----- RESID 51 (Y): 9.019 0.233 ----- -2.675 -2.025 ----- RESID 52 (H): -1.568 0.589 ----- -1.819 0.113 ----- RESID 53 (L): 1.732 0.904 ----- -5.062 -1.403 ----- RESID 54 (T): 1.755 0.160 ----- -2.277 -3.004 ----- RESID 55 (L): 4.137 -0.040 ----- -2.114 -2.202 ----- RESID 56 (R): -2.858 0.655 ----- -2.827 -1.546 ----- RESID 57 (E): -0.245 -0.185 ----- -2.029 -1.448 ----- RESID 58 (G): 0.511 ----- ----- -1.904 ----- ----- RESID 59 (S): 1.366 -0.101 ----- -1.687 -2.235 ----- RESID 60 (K): 2.346 -0.012 ----- -2.310 -3.075 ----- RESID 61 (E): 2.946 0.373 ----- -3.397 -2.947 ----- RESID 62 (F): 3.000 0.169 ----- -2.923 -3.941 ----- RESID 63 (G): -1.139 ----- ----- -2.512 ----- ----- RESID 64 (V): -1.973 -0.163 ----- -1.559 -1.048 ----- RESID 65 (F): 5.180 -0.180 ----- -2.578 -4.231 ----- RESID 66 (V): 2.637 0.412 ----- -2.707 -2.792 ----- RESID 67 (T): 1.075 ----- ----- -4.780 -2.706 ----- RESID 68 (I): 0.511 0.433 ----- -2.176 -1.389 ----- RESID 69 (S): -1.372 0.558 ----- -3.596 -1.268 ----- RESID 70 (F): 1.549 0.044 ----- -2.118 -1.902 ----- RESID 71 (D): 4.092 0.122 ----- -1.845 -2.184 ----- RESID 72 (P): ----- -0.248 ----- -2.239 -2.143 ----- RESID 73 (Y): -1.340 0.123 ----- -2.878 -3.360 ----- RESID 74 (S): 2.584 -0.053 ----- -2.247 -1.899 ----- RESID 75 (Q): -3.225 -0.284 ----- -1.994 -3.556 ----- RESID 76 (K): -1.996 -0.092 ----- -1.902 -2.641 ----- RESID 77 (V): 0.450 -0.414 ----- 0.745 -2.468 ----- RESID 78 (N): -2.555 0.188 ----- -3.284 -1.962 ----- RESID 79 (K): -0.144 -0.185 ----- -2.294 -2.573 ----- RESID 80 (I): 2.585 0.136 ----- -2.752 -2.406 ----- RESID 81 (A): 1.989 0.233 ----- -2.758 -2.678 ----- RESID 82 (I): 2.748 0.618 ----- -2.735 -2.366 ----- RESID 83 (L): 0.189 0.035 ----- -2.183 -2.292 ----- RESID 84 (E): 5.315 -0.011 ----- -1.078 -4.894 ----- RESID 85 (E): 2.689 0.081 ----- -2.311 -2.372 ----- RESID 86 (Y): 4.200 -0.370 ----- -2.999 -3.283 ----- DATA CS_STAT_INFO N RMS: 3.394 ppm Count: 81 Average Difference: -1.133 +/- 3.220 ppm DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 79 Average Difference: -0.037 +/- 0.315 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.594 ppm Count: 84 Average Difference: 2.312 +/- 1.184 ppm DATA CS_STAT_INFO CB RMS: 2.800 ppm Count: 81 Average Difference: 2.500 +/- 1.269 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 34: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.598 120.598 122.088 -1.490 RESID 2 (E): CA 53.965 53.965 56.443 -2.478 RESID 2 (E): CB 27.978 27.978 31.142 -3.164 RESID 3 (E): N 120.984 120.984 123.790 -2.806 RESID 3 (E): HA 4.198 4.198 4.045 0.153 RESID 3 (E): CA 60.035 60.035 57.533 2.502 RESID 3 (E): CB 30.268 30.268 30.193 0.075 RESID 4 (T): N 117.936 117.936 107.188 10.748 RESID 4 (T): HA 4.665 4.665 4.838 -0.173 RESID 4 (T): CA 57.307 57.307 59.444 -2.137 RESID 4 (T): CB 67.215 67.215 70.623 -3.408 RESID 5 (P): CA 60.740 60.740 63.388 -2.648 RESID 5 (P): CB 29.700 29.700 32.336 -2.636 RESID 6 (L): N 122.097 122.097 120.809 1.288 RESID 6 (L): HA 4.381 4.381 4.352 0.029 RESID 6 (L): CA 53.015 53.015 54.677 -1.662 RESID 6 (L): CB 40.054 40.054 40.101 -0.047 RESID 8 (T): N 116.987 116.987 117.063 -0.076 RESID 8 (T): HA 4.348 4.348 4.303 0.045 RESID 8 (T): CA 59.340 59.340 62.854 -3.514 RESID 8 (T): CB 67.234 67.234 69.771 -2.537 RESID 9 (A): N 125.944 125.944 127.138 -1.194 RESID 9 (A): HA 4.374 4.374 4.312 0.062 RESID 9 (A): CA 50.009 50.009 51.912 -1.903 RESID 9 (A): CB 16.807 16.807 19.580 -2.773 RESID 10 (R): N 119.637 119.637 117.924 1.713 RESID 10 (R): HA 4.323 4.323 4.095 0.228 RESID 10 (R): CA 53.532 53.532 57.111 -3.579 RESID 10 (R): CB 28.492 28.492 28.395 0.097 RESID 11 (H): N 119.667 119.667 121.633 -1.966 RESID 11 (H): HA 4.717 4.717 4.594 0.123 RESID 11 (H): CA 52.790 52.790 54.691 -1.901 RESID 11 (H): CB 27.033 27.033 29.063 -2.030 RESID 12 (M): N 122.280 122.280 125.077 -2.797 RESID 12 (M): HA 4.543 4.543 4.430 0.113 RESID 12 (M): CA 53.058 53.058 56.410 -3.352 RESID 12 (M): CB 29.647 29.647 33.500 -3.853 RESID 13 (S): N 118.363 118.363 112.323 6.040 RESID 13 (S): HA 4.515 4.515 4.635 -0.120 RESID 13 (S): CA 55.083 55.083 56.829 -1.746 RESID 13 (S): CB 62.243 62.243 64.683 -2.440 RESID 14 (K): N 123.039 123.039 123.155 -0.116 RESID 14 (K): HA 3.926 3.926 3.989 -0.063 RESID 14 (K): CA 55.880 55.880 58.790 -2.910 RESID 14 (K): CB 29.495 29.495 32.077 -2.582 RESID 15 (W): N 118.585 118.585 118.914 -0.329 RESID 15 (W): HA 4.379 4.379 4.541 -0.162 RESID 15 (W): CA 55.569 55.569 58.361 -2.792 RESID 15 (W): CB 27.426 27.426 28.967 -1.541 RESID 16 (E): N 119.418 119.418 119.789 -0.371 RESID 16 (E): HA 2.976 2.976 2.608 0.368 RESID 16 (E): CA 56.540 56.540 58.960 -2.420 RESID 16 (E): CB 27.787 27.787 27.631 0.156 RESID 17 (E): N 117.377 117.377 119.230 -1.853 RESID 17 (E): HA 3.910 3.910 4.023 -0.113 RESID 17 (E): CA 56.898 56.898 59.035 -2.137 RESID 17 (E): CB 26.853 26.853 29.650 -2.797 RESID 18 (I): N 119.807 119.807 119.051 0.756 RESID 18 (I): HA 3.668 3.668 3.744 -0.076 RESID 18 (I): CA 62.745 62.745 64.856 -2.111 RESID 18 (I): CB 35.663 35.663 37.607 -1.944 RESID 19 (A): N 121.744 121.744 123.797 -2.053 RESID 19 (A): HA 3.955 3.955 3.976 -0.021 RESID 19 (A): CA 53.443 53.443 55.266 -1.823 RESID 19 (A): CB 15.274 15.274 18.103 -2.829 RESID 20 (V): N 115.918 115.918 117.564 -1.646 RESID 20 (V): HA 3.399 3.399 3.600 -0.201 RESID 20 (V): CA 64.329 64.329 66.777 -2.448 RESID 20 (V): CB 29.404 29.404 31.548 -2.144 RESID 21 (K): N 119.785 119.785 118.402 1.383 RESID 21 (K): HA 3.921 3.921 4.041 -0.120 RESID 21 (K): CA 57.442 57.442 59.262 -1.820 RESID 21 (K): CB 33.512 33.512 31.814 1.698 RESID 22 (E): N 118.955 118.955 120.151 -1.196 RESID 22 (E): HA 4.069 4.069 4.090 -0.021 RESID 22 (E): CA 56.261 56.261 59.109 -2.848 RESID 22 (E): CB 26.096 26.096 29.240 -3.144 RESID 23 (A): N 122.253 122.253 118.591 3.662 RESID 23 (A): HA 4.101 4.101 4.296 -0.195 RESID 23 (A): CA 53.226 53.226 53.864 -0.638 RESID 23 (A): CB 15.509 15.509 18.481 -2.972 RESID 24 (K): N 116.889 116.889 114.567 2.322 RESID 24 (K): HA 4.019 4.019 4.511 -0.492 RESID 24 (K): CA 55.745 55.745 57.385 -1.640 RESID 24 (K): CB 29.185 29.185 33.678 -4.493 RESID 25 (K): N 117.772 117.772 122.429 -4.657 RESID 25 (K): HA 4.023 4.023 4.093 -0.070 RESID 25 (K): CA 56.340 56.340 59.325 -2.985 RESID 25 (K): CB 30.202 30.202 32.559 -2.357 RESID 26 (R): N 117.176 117.176 118.721 -1.545 RESID 26 (R): HA 4.057 4.057 4.185 -0.128 RESID 26 (R): CA 53.991 53.991 56.551 -2.560 RESID 26 (R): CB 28.034 28.034 30.665 -2.631 RESID 27 (Y): N 117.344 117.344 118.281 -0.937 RESID 27 (Y): HA 5.082 5.082 4.898 0.184 RESID 27 (Y): CA 52.558 52.558 55.714 -3.156 RESID 27 (Y): CB 35.987 35.987 38.931 -2.944 RESID 28 (P): HA 4.749 4.749 4.401 0.348 RESID 28 (P): CA 62.393 62.393 64.970 -2.577 RESID 28 (P): CB 29.855 29.855 31.989 -2.135 RESID 29 (L): N 117.758 117.758 117.672 0.086 RESID 29 (L): HA 4.589 4.589 4.473 0.116 RESID 29 (L): CA 51.574 51.574 54.533 -2.959 RESID 29 (L): CB 38.890 38.890 41.892 -3.002 RESID 30 (A): N 122.493 122.493 118.274 4.219 RESID 30 (A): HA 4.851 4.851 4.971 -0.120 RESID 30 (A): CA 48.855 48.855 50.763 -1.908 RESID 30 (A): CB 19.668 19.668 22.027 -2.359 RESID 31 (Q): N 118.936 118.936 118.697 0.239 RESID 31 (Q): HA 4.639 4.639 4.775 -0.136 RESID 31 (Q): CA 51.271 51.271 53.367 -2.096 RESID 31 (Q): CB 28.843 28.843 31.118 -2.275 RESID 32 (V): N 123.815 123.815 122.675 1.140 RESID 32 (V): HA 4.665 4.665 4.054 0.611 RESID 32 (V): CA 60.265 60.265 62.168 -1.903 RESID 32 (V): CB 28.878 28.878 32.458 -3.580 RESID 33 (L): N 128.709 128.709 122.523 6.186 RESID 33 (L): HA 4.242 4.242 4.612 -0.369 RESID 33 (L): CA 53.383 53.383 54.767 -1.384 RESID 33 (L): CB 41.123 41.123 42.587 -1.464 RESID 34 (F): N 114.779 114.779 118.248 -3.469 RESID 34 (F): HA 3.906 3.906 4.731 -0.825 RESID 34 (F): CA 53.915 53.915 57.151 -3.236 RESID 34 (F): CB 40.653 40.653 42.406 -1.753 RESID 35 (K): N 120.077 120.077 119.026 1.051 RESID 35 (K): HA 5.238 5.238 4.592 0.646 RESID 35 (K): CA 52.297 52.297 56.088 -3.791 RESID 35 (K): CB 32.998 32.998 33.921 -0.923 RESID 36 (Q): N 119.491 119.491 120.543 -1.052 RESID 36 (Q): HA 5.236 5.236 4.780 0.456 RESID 36 (Q): CA 52.197 52.197 54.395 -2.198 RESID 36 (Q): CB 30.609 30.609 32.153 -1.544 RESID 37 (K): N 128.471 128.471 119.930 8.541 RESID 37 (K): HA 4.795 4.795 4.389 0.406 RESID 37 (K): CA 54.661 54.661 56.128 -1.467 RESID 37 (K): CB 31.273 31.273 33.118 -1.845 RESID 38 (V): N 125.112 125.112 118.560 6.552 RESID 38 (V): HA 4.337 4.337 4.399 -0.062 RESID 38 (V): CA 60.252 60.252 60.925 -0.673 RESID 38 (V): CB 30.720 30.720 34.252 -3.532 RESID 39 (W): N 123.085 123.085 124.437 -1.352 RESID 39 (W): HA 4.849 4.849 4.548 0.301 RESID 39 (W): CA 54.206 54.206 57.835 -3.629 RESID 39 (W): CB 30.461 30.461 30.406 0.055 RESID 40 (D): N 123.000 123.000 125.333 -2.333 RESID 40 (D): HA 5.128 5.128 4.704 0.424 RESID 40 (D): CA 51.105 51.105 52.705 -1.600 RESID 40 (D): CB 41.077 41.077 43.480 -2.403 RESID 41 (R): N 123.259 123.259 120.999 2.260 RESID 41 (R): HA 4.548 4.548 4.186 0.362 RESID 41 (R): CA 52.623 52.623 55.137 -2.514 RESID 41 (R): CB 31.417 31.417 33.463 -2.046 RESID 42 (K): N 124.798 124.798 123.164 1.634 RESID 42 (K): HA 4.688 4.688 4.361 0.327 RESID 42 (K): CA 53.773 53.773 54.723 -0.950 RESID 42 (K): CB 31.787 31.787 34.283 -2.497 RESID 43 (R): N 124.461 124.461 122.216 2.245 RESID 43 (R): HA 4.649 4.649 4.679 -0.030 RESID 43 (R): CA 52.179 52.179 55.087 -2.908 RESID 43 (R): CB 30.149 30.149 31.888 -1.739 RESID 44 (K): N 121.297 121.297 120.196 1.101 RESID 44 (K): HA 4.023 4.023 4.104 -0.081 RESID 44 (K): CA 56.636 56.636 58.580 -1.944 RESID 44 (K): CB 30.112 30.112 32.709 -2.597 RESID 45 (D): N 115.145 115.145 113.364 1.781 RESID 45 (D): HA 4.750 4.750 4.886 -0.136 RESID 45 (D): CA 51.100 51.100 53.314 -2.214 RESID 45 (D): CB 38.693 38.693 41.103 -2.410 RESID 46 (E): N 118.274 118.274 118.326 -0.052 RESID 46 (E): HA 4.467 4.467 5.016 -0.549 RESID 46 (E): CA 53.722 53.722 55.082 -1.360 RESID 46 (E): CB 30.070 30.070 33.979 -3.909 RESID 47 (A): N 127.506 127.506 121.387 6.119 RESID 47 (A): HA 4.694 4.694 4.500 0.194 RESID 47 (A): CA 48.108 48.108 50.718 -2.610 RESID 47 (A): CB 18.842 18.842 21.771 -2.929 RESID 48 (V): N 118.088 118.088 120.969 -2.881 RESID 48 (V): HA 5.345 5.345 4.563 0.782 RESID 48 (V): CA 57.625 57.625 60.828 -3.203 RESID 48 (V): CB 33.496 33.496 35.447 -1.950 RESID 49 (K): N 124.725 124.725 122.403 2.322 RESID 49 (K): HA 5.357 5.357 4.627 0.730 RESID 49 (K): CA 52.039 52.039 55.537 -3.498 RESID 50 (Q): N 121.028 121.028 121.925 -0.897 RESID 50 (Q): HA 4.986 4.986 4.628 0.358 RESID 50 (Q): CA 52.113 52.113 56.268 -4.155 RESID 50 (Q): CB 23.684 23.684 30.399 -6.715 RESID 51 (Y): N 124.549 124.549 114.947 9.602 RESID 51 (Y): HA 5.218 5.218 4.773 0.445 RESID 51 (Y): CA 54.550 54.550 57.232 -2.682 RESID 51 (Y): CB 40.280 40.280 42.208 -1.928 RESID 52 (H): N 121.301 121.301 121.495 -0.194 RESID 52 (H): HA 5.219 5.219 5.218 0.001 RESID 52 (H): CA 51.708 51.708 53.655 -1.947 RESID 52 (H): CB 28.907 28.907 31.589 -2.682 RESID 53 (L): N 127.743 127.743 126.212 1.531 RESID 53 (L): HA 5.208 5.208 4.701 0.507 RESID 53 (L): CA 50.887 50.887 52.676 -1.789 RESID 53 (L): CB 42.084 42.084 45.080 -2.996 RESID 54 (T): N 117.996 117.996 117.691 0.305 RESID 54 (T): HA 4.600 4.600 4.495 0.105 RESID 54 (T): CA 59.774 59.774 61.145 -1.371 RESID 54 (T): CB 67.153 67.153 68.903 -1.750 RESID 55 (L): N 129.329 129.329 126.460 2.869 RESID 55 (L): HA 5.074 5.074 4.581 0.493 RESID 55 (L): CA 50.769 50.769 53.665 -2.896 RESID 55 (L): CB 42.090 42.090 41.801 0.289 RESID 56 (R): N 117.231 117.231 120.467 -3.236 RESID 56 (R): HA 5.357 5.357 4.988 0.369 RESID 56 (R): CA 51.875 51.875 54.768 -2.893 RESID 56 (R): CB 31.945 31.945 33.511 -1.566 RESID 57 (E): N 128.411 128.411 128.734 -0.323 RESID 57 (E): HA 4.691 4.691 4.859 -0.168 RESID 57 (E): CA 52.864 52.864 55.292 -2.428 RESID 57 (E): CB 29.942 29.942 32.394 -2.452 RESID 58 (G): N 118.265 118.265 117.698 0.567 RESID 58 (G): CA 44.943 44.943 47.095 -2.152 RESID 59 (S): N 122.061 122.061 120.493 1.568 RESID 59 (S): HA 4.567 4.567 4.686 -0.119 RESID 59 (S): CA 55.730 55.730 57.767 -2.037 RESID 59 (S): CB 61.262 61.262 63.648 -2.386 RESID 60 (K): N 124.154 124.154 122.154 2.000 RESID 60 (K): HA 4.620 4.620 4.635 -0.015 RESID 60 (K): CA 53.444 53.444 55.992 -2.548 RESID 60 (K): CB 32.144 32.144 34.707 -2.563 RESID 61 (E): N 125.701 125.701 122.974 2.727 RESID 61 (E): HA 5.514 5.514 5.483 0.031 RESID 61 (E): CA 52.106 52.106 55.391 -3.285 RESID 61 (E): CB 29.540 29.540 32.597 -3.057 RESID 62 (F): N 121.360 121.360 119.850 1.510 RESID 62 (F): HA 5.046 5.046 4.905 0.141 RESID 62 (F): CA 53.363 53.363 55.985 -2.622 RESID 62 (F): CB 37.799 37.799 40.985 -3.186 RESID 63 (G): N 107.546 107.546 106.382 1.164 RESID 63 (G): CA 41.632 41.632 43.425 -1.793 RESID 64 (V): N 115.031 115.031 116.100 -1.069 RESID 64 (V): HA 5.020 5.020 4.644 0.376 RESID 64 (V): CA 57.030 57.030 59.309 -2.279 RESID 64 (V): CB 34.152 34.152 34.881 -0.729 RESID 65 (F): N 122.208 122.208 119.605 2.603 RESID 65 (F): HA 5.632 5.632 5.798 -0.166 RESID 65 (F): CA 54.000 54.000 55.949 -1.949 RESID 65 (F): CB 39.295 39.295 43.278 -3.983 RESID 66 (V): N 123.832 123.832 120.415 3.417 RESID 66 (V): HA 5.157 5.157 4.550 0.607 RESID 66 (V): CA 58.634 58.634 61.547 -2.913 RESID 66 (V): CB 32.312 32.312 33.695 -1.383 RESID 67 (T): N 125.293 125.293 124.682 0.611 RESID 67 (T): CA 57.150 57.150 63.346 -6.196 RESID 67 (T): CB 67.050 67.050 69.196 -2.146 RESID 68 (I): N 128.624 128.624 129.334 -0.710 RESID 68 (I): HA 4.863 4.863 4.470 0.393 RESID 68 (I): CA 58.233 58.233 60.082 -1.849 RESID 68 (I): CB 39.314 39.314 38.700 0.614 RESID 69 (S): N 122.023 122.023 123.234 -1.211 RESID 69 (S): HA 5.804 5.804 4.520 1.284 RESID 69 (S): CA 53.530 53.530 59.236 -5.706 RESID 69 (S): CB 61.921 61.921 63.453 -1.532 RESID 70 (F): N 123.800 123.800 123.625 0.175 RESID 70 (F): HA 5.377 5.377 5.012 0.365 RESID 70 (F): CA 53.143 53.143 54.970 -1.827 RESID 70 (F): CB 40.368 40.368 41.276 -0.908 RESID 71 (D): N 121.547 121.547 118.558 2.989 RESID 71 (D): HA 5.099 5.099 5.142 -0.043 RESID 71 (D): CA 48.222 48.222 50.175 -1.953 RESID 71 (D): CB 40.845 40.845 44.197 -3.352 RESID 72 (P): HA 4.365 4.365 4.525 -0.160 RESID 72 (P): CA 61.599 61.599 63.854 -2.255 RESID 72 (P): CB 29.666 29.666 32.246 -2.580 RESID 73 (Y): N 118.085 118.085 117.696 0.389 RESID 73 (Y): HA 4.626 4.626 4.451 0.175 RESID 73 (Y): CA 57.330 57.330 60.086 -2.756 RESID 73 (Y): CB 35.580 35.580 38.489 -2.909 RESID 74 (S): N 113.942 113.942 110.790 3.152 RESID 74 (S): HA 4.506 4.506 4.678 -0.172 RESID 74 (S): CA 56.253 56.253 57.983 -1.730 RESID 74 (S): CB 62.670 62.670 64.762 -2.092 RESID 75 (Q): N 115.717 115.717 118.362 -2.645 RESID 75 (Q): HA 4.244 4.244 4.584 -0.340 RESID 75 (Q): CA 55.572 55.572 57.376 -1.804 RESID 75 (Q): CB 23.623 23.623 26.416 -2.793 RESID 76 (K): N 119.205 119.205 119.429 -0.224 RESID 76 (K): HA 4.444 4.444 4.260 0.184 RESID 76 (K): CA 54.013 54.013 56.659 -2.646 RESID 76 (K): CB 31.375 31.375 33.421 -2.046 RESID 77 (V): N 125.587 125.587 122.782 2.805 RESID 77 (V): HA 4.004 4.004 4.090 -0.086 RESID 77 (V): CA 61.558 61.558 61.715 -0.157 RESID 77 (V): CB 30.401 30.401 33.890 -3.489 RESID 78 (N): N 126.604 126.604 127.297 -0.693 RESID 78 (N): HA 4.950 4.950 4.932 0.018 RESID 78 (N): CA 51.577 51.577 53.998 -2.421 RESID 78 (N): CB 37.361 37.361 39.946 -2.585 RESID 79 (K): N 118.463 118.463 119.129 -0.666 RESID 79 (K): HA 4.618 4.618 4.623 -0.005 RESID 79 (K): CA 53.572 53.572 56.080 -2.508 RESID 79 (K): CB 33.529 33.529 36.729 -3.200 RESID 80 (I): N 123.294 123.294 120.992 2.302 RESID 80 (I): HA 5.071 5.071 5.204 -0.133 RESID 80 (I): CA 57.696 57.696 59.828 -2.132 RESID 80 (I): CB 38.260 38.260 40.053 -1.792 RESID 81 (A): N 130.466 130.466 128.898 1.568 RESID 81 (A): HA 5.036 5.036 4.813 0.223 RESID 81 (A): CA 48.222 48.222 50.716 -2.494 RESID 81 (A): CB 20.074 20.074 22.627 -2.553 RESID 82 (I): N 122.249 122.249 119.160 3.089 RESID 82 (I): HA 5.242 5.242 4.739 0.503 RESID 82 (I): CA 57.675 57.675 59.771 -2.096 RESID 82 (I): CB 37.792 37.792 41.570 -3.778 RESID 83 (L): N 129.605 129.605 126.089 3.516 RESID 83 (L): HA 4.954 4.954 4.958 -0.004 RESID 83 (L): CA 51.332 51.332 54.017 -2.685 RESID 83 (L): CB 43.475 43.475 46.620 -3.145 RESID 84 (E): N 125.594 125.594 122.234 3.360 RESID 84 (E): HA 4.712 4.712 4.637 0.075 RESID 84 (E): CA 54.390 54.390 54.644 -0.254 RESID 84 (E): CB 28.122 28.122 33.515 -5.393 RESID 85 (E): N 123.904 123.904 124.684 -0.780 RESID 85 (E): HA 4.429 4.429 4.086 0.343 RESID 85 (E): CA 53.896 53.896 56.199 -2.303 RESID 85 (E): CB 28.642 28.642 30.327 -1.685 RESID 86 (Y): N 123.323 123.323 118.317 5.006 RESID 86 (Y): HA 4.721 4.721 4.747 -0.026 RESID 86 (Y): CA 53.909 53.909 56.974 -3.065 RESID 86 (Y): CB 36.596 36.596 37.879 -1.283 N HA C CA CB H RESID 3 (E): -2.806 0.153 ----- 2.502 0.075 ----- RESID 4 (T): 10.748 -0.173 ----- -2.137 -3.408 ----- RESID 5 (P): ----- ----- ----- -2.648 -2.636 ----- RESID 6 (L): 1.288 0.029 ----- -1.662 -0.047 ----- RESID 8 (T): -0.076 0.045 ----- -3.514 -2.537 ----- RESID 9 (A): -1.194 0.062 ----- -1.903 -2.773 ----- RESID 10 (R): 1.713 0.228 ----- -3.579 0.097 ----- RESID 11 (H): -1.966 0.123 ----- -1.901 -2.030 ----- RESID 12 (M): -2.797 0.113 ----- -3.352 -3.853 ----- RESID 13 (S): 6.040 -0.120 ----- -1.746 -2.440 ----- RESID 14 (K): -0.116 -0.063 ----- -2.910 -2.582 ----- RESID 15 (W): -0.329 -0.162 ----- -2.792 -1.541 ----- RESID 16 (E): -0.371 0.368 ----- -2.420 0.156 ----- RESID 17 (E): -1.853 -0.113 ----- -2.137 -2.797 ----- RESID 18 (I): 0.756 -0.076 ----- -2.111 -1.944 ----- RESID 19 (A): -2.053 -0.021 ----- -1.823 -2.829 ----- RESID 20 (V): -1.646 -0.201 ----- -2.448 -2.144 ----- RESID 21 (K): 1.383 -0.120 ----- -1.820 1.698 ----- RESID 22 (E): -1.196 -0.021 ----- -2.848 -3.144 ----- RESID 23 (A): 3.662 -0.195 ----- -0.638 -2.972 ----- RESID 24 (K): 2.322 -0.492 ----- -1.640 -4.493 ----- RESID 25 (K): -4.657 -0.070 ----- -2.985 -2.357 ----- RESID 26 (R): -1.545 -0.128 ----- -2.560 -2.631 ----- RESID 27 (Y): -0.937 0.184 ----- -3.156 -2.944 ----- RESID 28 (P): ----- 0.348 ----- -2.577 -2.135 ----- RESID 29 (L): 0.086 0.116 ----- -2.959 -3.002 ----- RESID 30 (A): 4.219 -0.120 ----- -1.908 -2.359 ----- RESID 31 (Q): 0.239 -0.136 ----- -2.096 -2.275 ----- RESID 32 (V): 1.140 0.611 ----- -1.903 -3.580 ----- RESID 33 (L): 6.186 -0.369 ----- -1.384 -1.464 ----- RESID 34 (F): -3.469 -0.825 ----- -3.236 -1.753 ----- RESID 35 (K): 1.051 0.646 ----- -3.791 -0.923 ----- RESID 36 (Q): -1.052 0.456 ----- -2.198 -1.544 ----- RESID 37 (K): 8.541 0.406 ----- -1.467 -1.845 ----- RESID 38 (V): 6.552 -0.062 ----- -0.673 -3.532 ----- RESID 39 (W): -1.352 0.301 ----- -3.629 0.055 ----- RESID 40 (D): -2.333 0.424 ----- -1.600 -2.403 ----- RESID 41 (R): 2.260 0.362 ----- -2.514 -2.046 ----- RESID 42 (K): 1.634 0.327 ----- -0.950 -2.497 ----- RESID 43 (R): 2.245 -0.030 ----- -2.908 -1.739 ----- RESID 44 (K): 1.101 -0.081 ----- -1.944 -2.597 ----- RESID 45 (D): 1.781 -0.136 ----- -2.214 -2.410 ----- RESID 46 (E): -0.052 -0.549 ----- -1.360 -3.909 ----- RESID 47 (A): 6.119 0.194 ----- -2.610 -2.929 ----- RESID 48 (V): -2.881 0.782 ----- -3.203 -1.950 ----- RESID 49 (K): 2.322 0.730 ----- -3.498 ----- ----- RESID 50 (Q): -0.897 0.358 ----- -4.155 -6.715 ----- RESID 51 (Y): 9.602 0.445 ----- -2.682 -1.928 ----- RESID 52 (H): -0.194 0.001 ----- -1.947 -2.682 ----- RESID 53 (L): 1.531 0.507 ----- -1.789 -2.996 ----- RESID 54 (T): 0.305 0.105 ----- -1.371 -1.750 ----- RESID 55 (L): 2.869 0.493 ----- -2.896 0.289 ----- RESID 56 (R): -3.236 0.369 ----- -2.893 -1.566 ----- RESID 57 (E): -0.323 -0.168 ----- -2.428 -2.452 ----- RESID 58 (G): 0.567 ----- ----- -2.152 ----- ----- RESID 59 (S): 1.568 -0.119 ----- -2.037 -2.386 ----- RESID 60 (K): 2.000 -0.015 ----- -2.548 -2.563 ----- RESID 61 (E): 2.727 0.031 ----- -3.285 -3.057 ----- RESID 62 (F): 1.510 0.141 ----- -2.622 -3.186 ----- RESID 63 (G): 1.164 ----- ----- -1.793 ----- ----- RESID 64 (V): -1.069 0.376 ----- -2.279 -0.729 ----- RESID 65 (F): 2.603 -0.166 ----- -1.949 -3.983 ----- RESID 66 (V): 3.417 0.607 ----- -2.913 -1.383 ----- RESID 67 (T): 0.611 ----- ----- -6.196 -2.146 ----- RESID 68 (I): -0.710 0.393 ----- -1.849 0.614 ----- RESID 69 (S): -1.211 1.284 ----- -5.706 -1.532 ----- RESID 70 (F): 0.175 0.365 ----- -1.827 -0.908 ----- RESID 71 (D): 2.989 -0.043 ----- -1.953 -3.352 ----- RESID 72 (P): ----- -0.160 ----- -2.255 -2.580 ----- RESID 73 (Y): 0.389 0.175 ----- -2.756 -2.909 ----- RESID 74 (S): 3.152 -0.172 ----- -1.730 -2.092 ----- RESID 75 (Q): -2.645 -0.340 ----- -1.804 -2.793 ----- RESID 76 (K): -0.224 0.184 ----- -2.646 -2.046 ----- RESID 77 (V): 2.805 -0.086 ----- -0.157 -3.489 ----- RESID 78 (N): -0.693 0.018 ----- -2.421 -2.585 ----- RESID 79 (K): -0.666 -0.005 ----- -2.508 -3.200 ----- RESID 80 (I): 2.302 -0.133 ----- -2.132 -1.792 ----- RESID 81 (A): 1.568 0.223 ----- -2.494 -2.553 ----- RESID 82 (I): 3.089 0.503 ----- -2.096 -3.778 ----- RESID 83 (L): 3.516 -0.004 ----- -2.685 -3.145 ----- RESID 84 (E): 3.360 0.075 ----- -0.254 -5.393 ----- RESID 85 (E): -0.780 0.343 ----- -2.303 -1.685 ----- RESID 86 (Y): 5.006 -0.026 ----- -3.065 -1.283 ----- DATA CS_STAT_INFO N RMS: 3.057 ppm Count: 81 Average Difference: -1.030 +/- 2.896 ppm DATA CS_STAT_INFO HA RMS: 0.339 ppm Count: 79 Average Difference: -0.105 +/- 0.325 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.565 ppm Count: 84 Average Difference: 2.332 +/- 1.074 ppm DATA CS_STAT_INFO CB RMS: 2.627 ppm Count: 81 Average Difference: 2.294 +/- 1.287 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 35: Atom Original Corrected SPARTA Difference RESID 2 (E): N 120.598 120.598 122.324 -1.726 RESID 2 (E): CA 53.965 53.965 55.737 -1.772 RESID 2 (E): CB 27.978 27.978 31.427 -3.449 RESID 3 (E): N 120.984 120.984 121.181 -0.197 RESID 3 (E): HA 4.198 4.198 4.353 -0.155 RESID 3 (E): CA 60.035 60.035 57.361 2.674 RESID 3 (E): CB 30.268 30.268 30.512 -0.244 RESID 4 (T): N 117.936 117.936 108.065 9.871 RESID 4 (T): HA 4.665 4.665 4.403 0.262 RESID 4 (T): CA 57.307 57.307 58.787 -1.480 RESID 4 (T): CB 67.215 67.215 70.348 -3.133 RESID 5 (P): CA 60.740 60.740 63.325 -2.585 RESID 5 (P): CB 29.700 29.700 30.071 -0.371 RESID 6 (L): N 122.097 122.097 120.787 1.310 RESID 6 (L): HA 4.381 4.381 4.716 -0.335 RESID 6 (L): CA 53.015 53.015 54.587 -1.572 RESID 6 (L): CB 40.054 40.054 41.676 -1.622 RESID 8 (T): N 116.987 116.987 114.171 2.816 RESID 8 (T): HA 4.348 4.348 4.438 -0.090 RESID 8 (T): CA 59.340 59.340 61.907 -2.567 RESID 8 (T): CB 67.234 67.234 68.390 -1.156 RESID 9 (A): N 125.944 125.944 126.995 -1.051 RESID 9 (A): HA 4.374 4.374 4.752 -0.378 RESID 9 (A): CA 50.009 50.009 52.067 -2.058 RESID 9 (A): CB 16.807 16.807 19.936 -3.129 RESID 10 (R): N 119.637 119.637 120.873 -1.236 RESID 10 (R): HA 4.323 4.323 4.328 -0.005 RESID 10 (R): CA 53.532 53.532 56.652 -3.120 RESID 10 (R): CB 28.492 28.492 30.555 -2.062 RESID 11 (H): N 119.667 119.667 120.586 -0.919 RESID 11 (H): HA 4.717 4.717 4.581 0.136 RESID 11 (H): CA 52.790 52.790 56.106 -3.316 RESID 11 (H): CB 27.033 27.033 29.780 -2.747 RESID 12 (M): N 122.280 122.280 125.079 -2.799 RESID 12 (M): HA 4.543 4.543 4.778 -0.235 RESID 12 (M): CA 53.058 53.058 53.964 -0.906 RESID 12 (M): CB 29.647 29.647 35.058 -5.411 RESID 13 (S): N 118.363 118.363 115.964 2.399 RESID 13 (S): HA 4.515 4.515 4.746 -0.231 RESID 13 (S): CA 55.083 55.083 57.522 -2.439 RESID 13 (S): CB 62.243 62.243 64.566 -2.323 RESID 14 (K): N 123.039 123.039 125.273 -2.234 RESID 14 (K): HA 3.926 3.926 3.886 0.040 RESID 14 (K): CA 55.880 55.880 58.578 -2.698 RESID 14 (K): CB 29.495 29.495 31.908 -2.413 RESID 15 (W): N 118.585 118.585 117.297 1.288 RESID 15 (W): HA 4.379 4.379 4.630 -0.251 RESID 15 (W): CA 55.569 55.569 56.958 -1.389 RESID 15 (W): CB 27.426 27.426 28.924 -1.498 RESID 16 (E): N 119.418 119.418 120.937 -1.519 RESID 16 (E): HA 2.976 2.976 3.694 -0.718 RESID 16 (E): CA 56.540 56.540 60.107 -3.567 RESID 16 (E): CB 27.787 27.787 28.740 -0.953 RESID 17 (E): N 117.377 117.377 119.427 -2.050 RESID 17 (E): HA 3.910 3.910 4.021 -0.111 RESID 17 (E): CA 56.898 56.898 59.109 -2.211 RESID 17 (E): CB 26.853 26.853 29.435 -2.582 RESID 18 (I): N 119.807 119.807 121.004 -1.197 RESID 18 (I): HA 3.668 3.668 3.688 -0.020 RESID 18 (I): CA 62.745 62.745 65.034 -2.289 RESID 18 (I): CB 35.663 35.663 37.689 -2.026 RESID 19 (A): N 121.744 121.744 121.940 -0.196 RESID 19 (A): HA 3.955 3.955 3.844 0.111 RESID 19 (A): CA 53.443 53.443 54.888 -1.445 RESID 19 (A): CB 15.274 15.274 17.613 -2.339 RESID 20 (V): N 115.918 115.918 119.017 -3.099 RESID 20 (V): HA 3.399 3.399 3.485 -0.086 RESID 20 (V): CA 64.329 64.329 67.419 -3.090 RESID 20 (V): CB 29.404 29.404 31.573 -2.169 RESID 21 (K): N 119.785 119.785 119.020 0.765 RESID 21 (K): HA 3.921 3.921 3.953 -0.032 RESID 21 (K): CA 57.442 57.442 59.601 -2.159 RESID 21 (K): CB 33.512 33.512 31.704 1.808 RESID 22 (E): N 118.955 118.955 120.223 -1.268 RESID 22 (E): HA 4.069 4.069 4.050 0.019 RESID 22 (E): CA 56.261 56.261 59.639 -3.377 RESID 22 (E): CB 26.096 26.096 29.458 -3.362 RESID 23 (A): N 122.253 122.253 119.287 2.966 RESID 23 (A): HA 4.101 4.101 4.260 -0.159 RESID 23 (A): CA 53.226 53.226 54.389 -1.163 RESID 23 (A): CB 15.509 15.509 18.723 -3.214 RESID 24 (K): N 116.889 116.889 116.176 0.713 RESID 24 (K): HA 4.019 4.019 4.295 -0.276 RESID 24 (K): CA 55.745 55.745 58.187 -2.442 RESID 24 (K): CB 29.185 29.185 32.937 -3.752 RESID 25 (K): N 117.772 117.772 119.696 -1.924 RESID 25 (K): HA 4.023 4.023 4.367 -0.344 RESID 25 (K): CA 56.340 56.340 58.050 -1.710 RESID 25 (K): CB 30.202 30.202 32.683 -2.481 RESID 26 (R): N 117.176 117.176 120.090 -2.914 RESID 26 (R): HA 4.057 4.057 4.060 -0.003 RESID 26 (R): CA 53.991 53.991 57.705 -3.714 RESID 26 (R): CB 28.034 28.034 30.384 -2.350 RESID 27 (Y): N 117.344 117.344 117.451 -0.107 RESID 27 (Y): HA 5.082 5.082 4.899 0.183 RESID 27 (Y): CA 52.558 52.558 55.114 -2.556 RESID 27 (Y): CB 35.987 35.987 39.647 -3.660 RESID 28 (P): HA 4.749 4.749 4.507 0.242 RESID 28 (P): CA 62.393 62.393 64.040 -1.647 RESID 28 (P): CB 29.855 29.855 32.412 -2.557 RESID 29 (L): N 117.758 117.758 119.154 -1.396 RESID 29 (L): HA 4.589 4.589 4.725 -0.136 RESID 29 (L): CA 51.574 51.574 53.943 -2.369 RESID 29 (L): CB 38.890 38.890 39.898 -1.008 RESID 30 (A): N 122.493 122.493 121.289 1.204 RESID 30 (A): HA 4.851 4.851 5.001 -0.150 RESID 30 (A): CA 48.855 48.855 51.762 -2.907 RESID 30 (A): CB 19.668 19.668 21.705 -2.037 RESID 31 (Q): N 118.936 118.936 117.988 0.948 RESID 31 (Q): HA 4.639 4.639 4.804 -0.165 RESID 31 (Q): CA 51.271 51.271 54.142 -2.871 RESID 31 (Q): CB 28.843 28.843 32.882 -4.039 RESID 32 (V): N 123.815 123.815 122.577 1.238 RESID 32 (V): HA 4.665 4.665 4.392 0.273 RESID 32 (V): CA 60.265 60.265 61.276 -1.011 RESID 32 (V): CB 28.878 28.878 32.886 -4.008 RESID 33 (L): N 128.709 128.709 128.486 0.223 RESID 33 (L): HA 4.242 4.242 4.495 -0.253 RESID 33 (L): CA 53.383 53.383 55.226 -1.843 RESID 33 (L): CB 41.123 41.123 42.693 -1.570 RESID 34 (F): N 114.779 114.779 117.349 -2.570 RESID 34 (F): HA 3.906 3.906 4.564 -0.658 RESID 34 (F): CA 53.915 53.915 57.462 -3.547 RESID 34 (F): CB 40.653 40.653 43.283 -2.630 RESID 35 (K): N 120.077 120.077 121.987 -1.910 RESID 35 (K): HA 5.238 5.238 4.619 0.619 RESID 35 (K): CA 52.297 52.297 56.079 -3.782 RESID 35 (K): CB 32.998 32.998 32.916 0.082 RESID 36 (Q): N 119.491 119.491 122.734 -3.243 RESID 36 (Q): HA 5.236 5.236 4.660 0.576 RESID 36 (Q): CA 52.197 52.197 55.288 -3.091 RESID 36 (Q): CB 30.609 30.609 32.597 -1.988 RESID 37 (K): N 128.471 128.471 127.426 1.045 RESID 37 (K): HA 4.795 4.795 3.910 0.884 RESID 37 (K): CA 54.661 54.661 57.112 -2.451 RESID 37 (K): CB 31.273 31.273 32.571 -1.298 RESID 38 (V): N 125.112 125.112 118.206 6.906 RESID 38 (V): HA 4.337 4.337 4.443 -0.106 RESID 38 (V): CA 60.252 60.252 61.188 -0.936 RESID 38 (V): CB 30.720 30.720 33.294 -2.574 RESID 39 (W): N 123.085 123.085 123.621 -0.536 RESID 39 (W): HA 4.849 4.849 4.779 0.070 RESID 39 (W): CA 54.206 54.206 57.822 -3.616 RESID 39 (W): CB 30.461 30.461 32.277 -1.816 RESID 40 (D): N 123.000 123.000 125.836 -2.836 RESID 40 (D): HA 5.128 5.128 4.734 0.394 RESID 40 (D): CA 51.105 51.105 53.014 -1.909 RESID 40 (D): CB 41.077 41.077 41.441 -0.364 RESID 41 (R): N 123.259 123.259 120.000 3.259 RESID 41 (R): HA 4.548 4.548 4.132 0.416 RESID 41 (R): CA 52.623 52.623 55.990 -3.367 RESID 41 (R): CB 31.417 31.417 30.928 0.489 RESID 42 (K): N 124.798 124.798 118.886 5.912 RESID 42 (K): HA 4.688 4.688 4.380 0.308 RESID 42 (K): CA 53.773 53.773 55.125 -1.352 RESID 42 (K): CB 31.787 31.787 35.025 -3.238 RESID 43 (R): N 124.461 124.461 121.156 3.305 RESID 43 (R): HA 4.649 4.649 4.717 -0.068 RESID 43 (R): CA 52.179 52.179 55.582 -3.403 RESID 43 (R): CB 30.149 30.149 31.220 -1.071 RESID 44 (K): N 121.297 121.297 120.008 1.289 RESID 44 (K): HA 4.023 4.023 4.190 -0.167 RESID 44 (K): CA 56.636 56.636 58.214 -1.578 RESID 44 (K): CB 30.112 30.112 32.883 -2.771 RESID 45 (D): N 115.145 115.145 114.562 0.583 RESID 45 (D): HA 4.750 4.750 4.830 -0.080 RESID 45 (D): CA 51.100 51.100 53.757 -2.657 RESID 45 (D): CB 38.693 38.693 41.887 -3.194 RESID 46 (E): N 118.274 118.274 118.105 0.169 RESID 46 (E): HA 4.467 4.467 4.548 -0.081 RESID 46 (E): CA 53.722 53.722 55.241 -1.519 RESID 46 (E): CB 30.070 30.070 33.568 -3.498 RESID 47 (A): N 127.506 127.506 120.108 7.398 RESID 47 (A): HA 4.694 4.694 4.806 -0.112 RESID 47 (A): CA 48.108 48.108 50.982 -2.874 RESID 47 (A): CB 18.842 18.842 21.767 -2.925 RESID 48 (V): N 118.088 118.088 119.543 -1.455 RESID 48 (V): HA 5.345 5.345 5.138 0.207 RESID 48 (V): CA 57.625 57.625 61.099 -3.474 RESID 48 (V): CB 33.496 33.496 36.314 -2.818 RESID 49 (K): N 124.725 124.725 125.242 -0.517 RESID 49 (K): HA 5.357 5.357 5.200 0.157 RESID 49 (K): CA 52.039 52.039 54.816 -2.777 RESID 50 (Q): N 121.028 121.028 123.381 -2.353 RESID 50 (Q): HA 4.986 4.986 5.340 -0.354 RESID 50 (Q): CA 52.113 52.113 54.657 -2.544 RESID 50 (Q): CB 23.684 23.684 33.746 -10.062 RESID 51 (Y): N 124.549 124.549 118.697 5.852 RESID 51 (Y): HA 5.218 5.218 4.928 0.290 RESID 51 (Y): CA 54.550 54.550 56.919 -2.369 RESID 51 (Y): CB 40.280 40.280 42.708 -2.428 RESID 52 (H): N 121.301 121.301 121.363 -0.062 RESID 52 (H): HA 5.219 5.219 5.024 0.195 RESID 52 (H): CA 51.708 51.708 54.402 -2.694 RESID 52 (H): CB 28.907 28.907 31.519 -2.612 RESID 53 (L): N 127.743 127.743 128.181 -0.438 RESID 53 (L): HA 5.208 5.208 4.494 0.714 RESID 53 (L): CA 50.887 50.887 52.936 -2.049 RESID 53 (L): CB 42.084 42.084 44.165 -2.081 RESID 54 (T): N 117.996 117.996 119.281 -1.285 RESID 54 (T): HA 4.600 4.600 4.131 0.469 RESID 54 (T): CA 59.774 59.774 63.237 -3.463 RESID 54 (T): CB 67.153 67.153 69.003 -1.850 RESID 55 (L): N 129.329 129.329 125.794 3.535 RESID 55 (L): HA 5.074 5.074 5.053 0.021 RESID 55 (L): CA 50.769 50.769 52.987 -2.219 RESID 55 (L): CB 42.090 42.090 43.495 -1.405 RESID 56 (R): N 117.231 117.231 120.328 -3.097 RESID 56 (R): HA 5.357 5.357 5.104 0.253 RESID 56 (R): CA 51.875 51.875 54.700 -2.825 RESID 56 (R): CB 31.945 31.945 34.147 -2.202 RESID 57 (E): N 128.411 128.411 127.151 1.260 RESID 57 (E): HA 4.691 4.691 4.714 -0.023 RESID 57 (E): CA 52.864 52.864 54.451 -1.587 RESID 57 (E): CB 29.942 29.942 31.959 -2.017 RESID 58 (G): N 118.265 118.265 115.778 2.487 RESID 58 (G): CA 44.943 44.943 47.182 -2.239 RESID 59 (S): N 122.061 122.061 120.226 1.835 RESID 59 (S): HA 4.567 4.567 4.567 -0.000 RESID 59 (S): CA 55.730 55.730 57.532 -1.802 RESID 59 (S): CB 61.262 61.262 63.920 -2.658 RESID 60 (K): N 124.154 124.154 122.860 1.294 RESID 60 (K): HA 4.620 4.620 4.653 -0.033 RESID 60 (K): CA 53.444 53.444 56.058 -2.614 RESID 60 (K): CB 32.144 32.144 35.436 -3.292 RESID 61 (E): N 125.701 125.701 124.811 0.890 RESID 61 (E): HA 5.514 5.514 5.385 0.129 RESID 61 (E): CA 52.106 52.106 55.816 -3.710 RESID 61 (E): CB 29.540 29.540 31.728 -2.188 RESID 62 (F): N 121.360 121.360 118.172 3.188 RESID 62 (F): HA 5.046 5.046 4.982 0.064 RESID 62 (F): CA 53.363 53.363 55.559 -2.196 RESID 62 (F): CB 37.799 37.799 41.844 -4.045 RESID 63 (G): N 107.546 107.546 108.054 -0.508 RESID 63 (G): CA 41.632 41.632 43.940 -2.308 RESID 64 (V): N 115.031 115.031 115.996 -0.965 RESID 64 (V): HA 5.020 5.020 4.727 0.293 RESID 64 (V): CA 57.030 57.030 59.350 -2.320 RESID 64 (V): CB 34.152 34.152 35.283 -1.131 RESID 65 (F): N 122.208 122.208 118.240 3.968 RESID 65 (F): HA 5.632 5.632 5.497 0.135 RESID 65 (F): CA 54.000 54.000 56.010 -2.010 RESID 65 (F): CB 39.295 39.295 43.588 -4.293 RESID 66 (V): N 123.832 123.832 119.522 4.310 RESID 66 (V): HA 5.157 5.157 4.569 0.588 RESID 66 (V): CA 58.634 58.634 61.693 -3.059 RESID 66 (V): CB 32.312 32.312 34.795 -2.483 RESID 67 (T): N 125.293 125.293 124.366 0.927 RESID 67 (T): CA 57.150 57.150 62.101 -4.951 RESID 67 (T): CB 67.050 67.050 69.957 -2.907 RESID 68 (I): N 128.624 128.624 129.792 -1.168 RESID 68 (I): HA 4.863 4.863 4.486 0.377 RESID 68 (I): CA 58.233 58.233 60.489 -2.256 RESID 68 (I): CB 39.314 39.314 39.764 -0.450 RESID 69 (S): N 122.023 122.023 123.666 -1.643 RESID 69 (S): HA 5.804 5.804 5.258 0.546 RESID 69 (S): CA 53.530 53.530 57.720 -4.190 RESID 69 (S): CB 61.921 61.921 63.836 -1.915 RESID 70 (F): N 123.800 123.800 121.182 2.618 RESID 70 (F): HA 5.377 5.377 5.352 0.025 RESID 70 (F): CA 53.143 53.143 55.630 -2.486 RESID 70 (F): CB 40.368 40.368 42.015 -1.647 RESID 71 (D): N 121.547 121.547 119.636 1.911 RESID 71 (D): HA 5.099 5.099 5.129 -0.030 RESID 71 (D): CA 48.222 48.222 50.521 -2.299 RESID 71 (D): CB 40.845 40.845 44.123 -3.277 RESID 72 (P): HA 4.365 4.365 4.622 -0.257 RESID 72 (P): CA 61.599 61.599 64.180 -2.581 RESID 72 (P): CB 29.666 29.666 32.208 -2.542 RESID 73 (Y): N 118.085 118.085 120.750 -2.665 RESID 73 (Y): HA 4.626 4.626 4.285 0.341 RESID 73 (Y): CA 57.330 57.330 60.176 -2.846 RESID 73 (Y): CB 35.580 35.580 38.328 -2.748 RESID 74 (S): N 113.942 113.942 110.618 3.324 RESID 74 (S): HA 4.506 4.506 4.614 -0.108 RESID 74 (S): CA 56.253 56.253 58.080 -1.827 RESID 74 (S): CB 62.670 62.670 63.714 -1.044 RESID 75 (Q): N 115.717 115.717 118.372 -2.655 RESID 75 (Q): HA 4.244 4.244 4.514 -0.270 RESID 75 (Q): CA 55.572 55.572 57.350 -1.778 RESID 75 (Q): CB 23.623 23.623 26.579 -2.956 RESID 76 (K): N 119.205 119.205 117.656 1.549 RESID 76 (K): HA 4.444 4.444 4.371 0.073 RESID 76 (K): CA 54.013 54.013 56.479 -2.466 RESID 76 (K): CB 31.375 31.375 33.198 -1.823 RESID 77 (V): N 125.587 125.587 124.231 1.356 RESID 77 (V): HA 4.004 4.004 4.366 -0.362 RESID 77 (V): CA 61.558 61.558 61.850 -0.292 RESID 77 (V): CB 30.401 30.401 31.353 -0.952 RESID 78 (N): N 126.604 126.604 127.856 -1.252 RESID 78 (N): HA 4.950 4.950 4.743 0.207 RESID 78 (N): CA 51.577 51.577 54.760 -3.183 RESID 78 (N): CB 37.361 37.361 39.481 -2.120 RESID 79 (K): N 118.463 118.463 118.136 0.327 RESID 79 (K): HA 4.618 4.618 4.717 -0.099 RESID 79 (K): CA 53.572 53.572 55.600 -2.029 RESID 79 (K): CB 33.529 33.529 37.129 -3.600 RESID 80 (I): N 123.294 123.294 120.590 2.704 RESID 80 (I): HA 5.071 5.071 5.158 -0.087 RESID 80 (I): CA 57.696 57.696 60.127 -2.431 RESID 80 (I): CB 38.260 38.260 41.501 -3.241 RESID 81 (A): N 130.466 130.466 128.588 1.878 RESID 81 (A): HA 5.036 5.036 4.744 0.292 RESID 81 (A): CA 48.222 48.222 51.073 -2.851 RESID 81 (A): CB 20.074 20.074 22.651 -2.577 RESID 82 (I): N 122.249 122.249 119.404 2.845 RESID 82 (I): HA 5.242 5.242 4.998 0.244 RESID 82 (I): CA 57.675 57.675 60.023 -2.348 RESID 82 (I): CB 37.792 37.792 42.021 -4.229 RESID 83 (L): N 129.605 129.605 126.292 3.313 RESID 83 (L): HA 4.954 4.954 5.008 -0.054 RESID 83 (L): CA 51.332 51.332 53.633 -2.301 RESID 83 (L): CB 43.475 43.475 46.564 -3.089 RESID 84 (E): N 125.594 125.594 124.650 0.944 RESID 84 (E): HA 4.712 4.712 4.812 -0.100 RESID 84 (E): CA 54.390 54.390 54.999 -0.609 RESID 84 (E): CB 28.122 28.122 32.754 -4.632 RESID 85 (E): N 123.904 123.904 126.577 -2.673 RESID 85 (E): HA 4.429 4.429 4.171 0.258 RESID 85 (E): CA 53.896 53.896 56.377 -2.481 RESID 85 (E): CB 28.642 28.642 31.242 -2.600 RESID 86 (Y): N 123.323 123.323 117.619 5.704 RESID 86 (Y): HA 4.721 4.721 4.799 -0.078 RESID 86 (Y): CA 53.909 53.909 56.989 -3.080 RESID 86 (Y): CB 36.596 36.596 39.822 -3.226 N HA C CA CB H RESID 3 (E): -0.197 -0.155 ----- 2.674 -0.244 ----- RESID 4 (T): 9.871 0.262 ----- -1.480 -3.133 ----- RESID 5 (P): ----- ----- ----- -2.585 -0.371 ----- RESID 6 (L): 1.310 -0.335 ----- -1.572 -1.622 ----- RESID 8 (T): 2.816 -0.090 ----- -2.567 -1.156 ----- RESID 9 (A): -1.051 -0.378 ----- -2.058 -3.129 ----- RESID 10 (R): -1.236 -0.005 ----- -3.120 -2.062 ----- RESID 11 (H): -0.919 0.136 ----- -3.316 -2.747 ----- RESID 12 (M): -2.799 -0.235 ----- -0.906 -5.411 ----- RESID 13 (S): 2.399 -0.231 ----- -2.439 -2.323 ----- RESID 14 (K): -2.234 0.040 ----- -2.698 -2.413 ----- RESID 15 (W): 1.288 -0.251 ----- -1.389 -1.498 ----- RESID 16 (E): -1.519 -0.718 ----- -3.567 -0.953 ----- RESID 17 (E): -2.050 -0.111 ----- -2.211 -2.582 ----- RESID 18 (I): -1.197 -0.020 ----- -2.289 -2.026 ----- RESID 19 (A): -0.196 0.111 ----- -1.445 -2.339 ----- RESID 20 (V): -3.099 -0.086 ----- -3.090 -2.169 ----- RESID 21 (K): 0.765 -0.032 ----- -2.159 1.808 ----- RESID 22 (E): -1.268 0.019 ----- -3.377 -3.362 ----- RESID 23 (A): 2.966 -0.159 ----- -1.163 -3.214 ----- RESID 24 (K): 0.713 -0.276 ----- -2.442 -3.752 ----- RESID 25 (K): -1.924 -0.344 ----- -1.710 -2.481 ----- RESID 26 (R): -2.914 -0.003 ----- -3.714 -2.350 ----- RESID 27 (Y): -0.107 0.183 ----- -2.556 -3.660 ----- RESID 28 (P): ----- 0.242 ----- -1.647 -2.557 ----- RESID 29 (L): -1.396 -0.136 ----- -2.369 -1.008 ----- RESID 30 (A): 1.204 -0.150 ----- -2.907 -2.037 ----- RESID 31 (Q): 0.948 -0.165 ----- -2.871 -4.039 ----- RESID 32 (V): 1.238 0.273 ----- -1.011 -4.008 ----- RESID 33 (L): 0.223 -0.253 ----- -1.843 -1.570 ----- RESID 34 (F): -2.570 -0.658 ----- -3.547 -2.630 ----- RESID 35 (K): -1.910 0.619 ----- -3.782 0.082 ----- RESID 36 (Q): -3.243 0.576 ----- -3.091 -1.988 ----- RESID 37 (K): 1.045 0.884 ----- -2.451 -1.298 ----- RESID 38 (V): 6.906 -0.106 ----- -0.936 -2.574 ----- RESID 39 (W): -0.536 0.070 ----- -3.616 -1.816 ----- RESID 40 (D): -2.836 0.394 ----- -1.909 -0.364 ----- RESID 41 (R): 3.259 0.416 ----- -3.367 0.489 ----- RESID 42 (K): 5.912 0.308 ----- -1.352 -3.238 ----- RESID 43 (R): 3.305 -0.068 ----- -3.403 -1.071 ----- RESID 44 (K): 1.289 -0.167 ----- -1.578 -2.771 ----- RESID 45 (D): 0.583 -0.080 ----- -2.657 -3.194 ----- RESID 46 (E): 0.169 -0.081 ----- -1.519 -3.498 ----- RESID 47 (A): 7.398 -0.112 ----- -2.874 -2.925 ----- RESID 48 (V): -1.455 0.207 ----- -3.474 -2.818 ----- RESID 49 (K): -0.517 0.157 ----- -2.777 ----- ----- RESID 50 (Q): -2.353 -0.354 ----- -2.544 -10.062 ----- RESID 51 (Y): 5.852 0.290 ----- -2.369 -2.428 ----- RESID 52 (H): -0.062 0.195 ----- -2.694 -2.612 ----- RESID 53 (L): -0.438 0.714 ----- -2.049 -2.081 ----- RESID 54 (T): -1.285 0.469 ----- -3.463 -1.850 ----- RESID 55 (L): 3.535 0.021 ----- -2.219 -1.405 ----- RESID 56 (R): -3.097 0.253 ----- -2.825 -2.202 ----- RESID 57 (E): 1.260 -0.023 ----- -1.587 -2.017 ----- RESID 58 (G): 2.487 ----- ----- -2.239 ----- ----- RESID 59 (S): 1.835 -0.000 ----- -1.802 -2.658 ----- RESID 60 (K): 1.294 -0.033 ----- -2.614 -3.292 ----- RESID 61 (E): 0.890 0.129 ----- -3.710 -2.188 ----- RESID 62 (F): 3.188 0.064 ----- -2.196 -4.045 ----- RESID 63 (G): -0.508 ----- ----- -2.308 ----- ----- RESID 64 (V): -0.965 0.293 ----- -2.320 -1.131 ----- RESID 65 (F): 3.968 0.135 ----- -2.010 -4.293 ----- RESID 66 (V): 4.310 0.588 ----- -3.059 -2.483 ----- RESID 67 (T): 0.927 ----- ----- -4.951 -2.907 ----- RESID 68 (I): -1.168 0.377 ----- -2.256 -0.450 ----- RESID 69 (S): -1.643 0.546 ----- -4.190 -1.915 ----- RESID 70 (F): 2.618 0.025 ----- -2.486 -1.647 ----- RESID 71 (D): 1.911 -0.030 ----- -2.299 -3.277 ----- RESID 72 (P): ----- -0.257 ----- -2.581 -2.542 ----- RESID 73 (Y): -2.665 0.341 ----- -2.846 -2.748 ----- RESID 74 (S): 3.324 -0.108 ----- -1.827 -1.044 ----- RESID 75 (Q): -2.655 -0.270 ----- -1.778 -2.956 ----- RESID 76 (K): 1.549 0.073 ----- -2.466 -1.823 ----- RESID 77 (V): 1.356 -0.362 ----- -0.292 -0.952 ----- RESID 78 (N): -1.252 0.207 ----- -3.183 -2.120 ----- RESID 79 (K): 0.327 -0.099 ----- -2.029 -3.600 ----- RESID 80 (I): 2.704 -0.087 ----- -2.431 -3.241 ----- RESID 81 (A): 1.878 0.292 ----- -2.851 -2.577 ----- RESID 82 (I): 2.845 0.244 ----- -2.348 -4.229 ----- RESID 83 (L): 3.313 -0.054 ----- -2.301 -3.089 ----- RESID 84 (E): 0.944 -0.100 ----- -0.609 -4.632 ----- RESID 85 (E): -2.673 0.258 ----- -2.481 -2.600 ----- RESID 86 (Y): 5.704 -0.078 ----- -3.080 -3.226 ----- DATA CS_STAT_INFO N RMS: 2.754 ppm Count: 81 Average Difference: -0.666 +/- 2.689 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 79 Average Difference: -0.040 +/- 0.292 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.569 ppm Count: 84 Average Difference: 2.372 +/- 0.993 ppm DATA CS_STAT_INFO CB RMS: 2.845 ppm Count: 81 Average Difference: 2.442 +/- 1.470 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm