For BMRB entry 17557: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.330 4.330 4.587 -0.257 RESID 2 (A): CA 52.350 52.350 51.589 0.761 RESID 2 (A): CB 19.353 19.353 20.304 -0.951 RESID 2 (A): H 8.565 8.565 8.386 0.179 RESID 3 (S): HA 4.315 4.315 4.643 -0.328 RESID 3 (S): CA 57.858 57.858 57.849 0.009 RESID 3 (S): CB 65.589 65.589 63.817 1.772 RESID 3 (S): H 8.196 8.196 8.492 -0.296 RESID 4 (V): HA 3.490 3.490 3.582 -0.092 RESID 4 (V): CA 66.928 66.928 65.563 1.365 RESID 4 (V): CB 31.786 31.786 31.631 0.155 RESID 4 (V): H 8.670 8.670 8.895 -0.225 RESID 5 (S): CA 63.056 63.056 61.084 1.972 RESID 5 (S): H 7.963 7.963 8.252 -0.289 RESID 6 (E): HA 3.024 3.024 3.423 -0.399 RESID 6 (E): CA 59.574 59.574 58.781 0.793 RESID 6 (E): CB 30.277 30.277 29.015 1.262 RESID 6 (E): H 7.202 7.202 7.451 -0.249 RESID 7 (L): HA 3.340 3.340 3.619 -0.279 RESID 7 (L): CA 57.484 57.484 57.647 -0.163 RESID 7 (L): CB 41.451 41.451 41.417 0.034 RESID 7 (L): H 8.071 8.071 8.368 -0.297 RESID 8 (A): HA 3.629 3.629 4.040 -0.411 RESID 8 (A): CA 54.870 54.870 55.029 -0.159 RESID 8 (A): CB 18.429 18.429 17.746 0.683 RESID 8 (A): H 8.476 8.476 8.004 0.472 RESID 9 (C): HA 3.569 3.569 3.909 -0.340 RESID 9 (C): CA 64.227 64.227 61.566 2.661 RESID 9 (C): CB 25.122 25.122 25.582 -0.460 RESID 9 (C): H 7.128 7.128 7.639 -0.511 RESID 10 (I): HA 3.343 3.343 3.715 -0.372 RESID 10 (I): CA 65.953 65.953 65.856 0.097 RESID 10 (I): CB 37.831 37.831 37.527 0.304 RESID 10 (I): H 7.802 7.802 8.044 -0.242 RESID 11 (Y): HA 4.383 4.383 4.147 0.236 RESID 11 (Y): CA 58.997 58.997 59.947 -0.950 RESID 11 (Y): CB 36.896 36.896 37.072 -0.176 RESID 11 (Y): H 8.691 8.691 7.602 1.089 RESID 12 (S): CA 63.657 63.657 62.698 0.959 RESID 12 (S): H 7.749 7.749 8.541 -0.792 RESID 13 (A): HA 3.837 3.837 3.957 -0.120 RESID 13 (A): CA 55.567 55.567 54.744 0.823 RESID 13 (A): CB 18.090 18.090 18.457 -0.367 RESID 13 (A): H 8.116 8.116 8.035 0.081 RESID 14 (L): HA 3.981 3.981 4.236 -0.255 RESID 14 (L): CA 58.154 58.154 57.877 0.277 RESID 14 (L): CB 41.985 41.985 41.315 0.670 RESID 14 (L): H 8.245 8.245 7.885 0.360 RESID 15 (I): HA 3.106 3.106 3.692 -0.586 RESID 15 (I): CA 66.865 66.865 64.160 2.705 RESID 15 (I): CB 38.665 38.665 36.513 2.152 RESID 15 (I): H 7.743 7.743 8.435 -0.692 RESID 16 (L): HA 3.796 3.796 3.901 -0.105 RESID 16 (L): CA 57.627 57.627 57.949 -0.322 RESID 16 (L): CB 40.625 40.625 41.147 -0.521 RESID 16 (L): H 7.369 7.369 8.187 -0.818 RESID 17 (H): HA 4.450 4.450 4.886 -0.436 RESID 17 (H): CA 58.843 58.843 57.468 1.375 RESID 17 (H): CB 29.851 29.851 29.327 0.524 RESID 17 (H): H 8.851 8.851 7.848 1.003 RESID 18 (D): HA 4.486 4.486 4.599 -0.113 RESID 18 (D): CA 56.505 56.505 56.213 0.292 RESID 18 (D): CB 43.133 43.133 41.498 1.635 RESID 18 (D): H 7.748 7.748 7.907 -0.159 RESID 19 (D): HA 5.135 5.135 4.684 0.451 RESID 19 (D): CA 52.766 52.766 54.007 -1.241 RESID 19 (D): CB 43.836 43.836 41.905 1.931 RESID 19 (D): H 7.459 7.459 7.618 -0.159 RESID 20 (E): HA 3.775 3.775 4.060 -0.285 RESID 20 (E): CA 57.195 57.195 57.556 -0.361 RESID 20 (E): CB 27.248 27.248 27.321 -0.073 RESID 20 (E): H 7.814 7.814 7.876 -0.062 RESID 21 (V): HA 4.147 4.147 4.297 -0.150 RESID 21 (V): CA 61.286 61.286 60.400 0.886 RESID 21 (V): CB 32.893 32.893 33.947 -1.054 RESID 21 (V): H 7.863 7.863 8.011 -0.148 RESID 22 (T): HA 3.984 3.984 4.181 -0.197 RESID 22 (T): CA 63.642 63.642 63.085 0.557 RESID 22 (T): CB 69.167 69.167 69.332 -0.165 RESID 22 (T): H 8.423 8.423 8.255 0.168 RESID 23 (V): HA 3.628 3.628 4.301 -0.673 RESID 23 (V): CA 64.279 64.279 61.699 2.580 RESID 23 (V): CB 30.974 30.974 32.794 -1.820 RESID 23 (V): H 8.926 8.926 8.190 0.736 RESID 24 (T): HA 4.704 4.704 4.752 -0.048 RESID 24 (T): CA 58.429 58.429 59.425 -0.996 RESID 24 (T): CB 71.574 71.574 71.731 -0.157 RESID 24 (T): H 6.627 6.627 7.905 -1.278 RESID 25 (E): HA 3.618 3.618 3.937 -0.319 RESID 25 (E): CA 60.140 60.140 60.605 -0.465 RESID 25 (E): CB 30.043 30.043 29.545 0.498 RESID 25 (E): H 9.423 9.423 8.987 0.436 RESID 26 (D): HA 4.425 4.425 4.420 0.005 RESID 26 (D): CA 56.999 56.999 56.791 0.208 RESID 26 (D): CB 40.127 40.127 40.186 -0.059 RESID 26 (D): H 8.606 8.606 8.648 -0.042 RESID 27 (K): HA 4.124 4.124 4.134 -0.010 RESID 27 (K): CA 59.523 59.523 58.650 0.873 RESID 27 (K): CB 34.493 34.493 32.328 2.164 RESID 27 (K): H 7.524 7.524 7.344 0.180 RESID 28 (I): HA 3.584 3.584 3.581 0.003 RESID 28 (I): CA 66.355 66.355 65.923 0.432 RESID 28 (I): CB 38.469 38.469 37.542 0.927 RESID 28 (I): H 7.781 7.781 8.277 -0.496 RESID 29 (N): HA 4.392 4.392 4.304 0.088 RESID 29 (N): CA 56.273 56.273 56.402 -0.129 RESID 29 (N): CB 38.367 38.367 38.198 0.169 RESID 29 (N): H 8.362 8.362 8.480 -0.118 RESID 30 (A): HA 4.055 4.055 4.063 -0.008 RESID 30 (A): CA 55.391 55.391 55.110 0.281 RESID 30 (A): CB 18.075 18.075 18.295 -0.220 RESID 30 (A): H 7.862 7.862 7.837 0.025 RESID 31 (L): HA 4.028 4.028 3.997 0.031 RESID 31 (L): CA 58.290 58.290 57.301 0.989 RESID 31 (L): CB 42.837 42.837 40.635 2.202 RESID 31 (L): H 7.476 7.476 7.872 -0.396 RESID 32 (I): HA 3.389 3.389 3.623 -0.234 RESID 32 (I): CA 66.346 66.346 65.480 0.866 RESID 32 (I): CB 38.163 38.163 37.643 0.520 RESID 32 (I): H 8.030 8.030 8.597 -0.567 RESID 33 (K): HA 4.164 4.164 4.086 0.078 RESID 33 (K): CA 58.883 58.883 58.402 0.481 RESID 33 (K): CB 32.184 32.184 31.799 0.385 RESID 33 (K): H 8.254 8.254 8.295 -0.041 RESID 34 (A): HA 4.097 4.097 4.180 -0.083 RESID 34 (A): CA 54.687 54.687 54.573 0.114 RESID 34 (A): CB 19.057 19.057 18.466 0.591 RESID 34 (A): H 8.155 8.155 7.911 0.244 RESID 35 (A): HA 4.088 4.088 4.306 -0.218 RESID 35 (A): CA 52.074 52.074 52.540 -0.466 RESID 35 (A): CB 20.459 20.459 19.823 0.636 RESID 35 (A): H 7.916 7.916 8.124 -0.208 RESID 36 (G): CA 45.976 45.976 44.848 1.128 RESID 36 (G): H 7.872 7.872 8.089 -0.217 RESID 37 (V): HA 3.864 3.864 4.316 -0.452 RESID 37 (V): CA 61.471 61.471 60.436 1.035 RESID 37 (V): CB 32.893 32.893 33.296 -0.403 RESID 37 (V): H 7.447 7.447 7.772 -0.325 RESID 38 (N): HA 4.754 4.754 4.880 -0.126 RESID 38 (N): CA 52.725 52.725 52.462 0.263 RESID 38 (N): CB 38.743 38.743 40.240 -1.497 RESID 38 (N): H 8.555 8.555 8.697 -0.142 RESID 39 (V): HA 4.468 4.468 4.307 0.161 RESID 39 (V): CA 59.078 59.078 60.525 -1.447 RESID 39 (V): CB 35.414 35.414 35.080 0.334 RESID 39 (V): H 7.969 7.969 8.145 -0.176 RESID 40 (E): HA 4.519 4.519 4.604 -0.085 RESID 40 (E): CA 55.350 55.350 54.537 0.813 RESID 40 (E): CB 28.953 28.953 30.474 -1.521 RESID 40 (E): H 8.704 8.704 8.719 -0.015 RESID 41 (P): HA 4.280 4.280 4.149 0.131 RESID 41 (P): CA 65.195 65.195 65.231 -0.036 RESID 41 (P): CB 32.119 32.119 31.571 0.548 RESID 42 (F): HA 4.614 4.614 4.248 0.366 RESID 42 (F): CA 57.209 57.209 59.702 -2.493 RESID 42 (F): CB 38.260 38.260 37.878 0.382 RESID 42 (F): H 6.941 6.941 7.978 -1.037 RESID 43 (W): HA 4.404 4.404 3.993 0.411 RESID 43 (W): CA 62.653 62.653 61.258 1.395 RESID 43 (W): CB 27.410 27.410 26.233 1.177 RESID 43 (W): H 7.206 7.206 8.126 -0.920 RESID 44 (P): HA 4.236 4.236 4.003 0.233 RESID 44 (P): CA 67.323 67.323 66.390 0.933 RESID 44 (P): CB 31.878 31.878 31.189 0.689 RESID 45 (G): CA 47.274 47.274 47.001 0.273 RESID 45 (G): H 8.579 8.579 8.114 0.465 RESID 46 (L): HA 4.121 4.121 4.207 -0.086 RESID 46 (L): CA 58.075 58.075 57.304 0.771 RESID 46 (L): CB 42.339 42.339 41.913 0.426 RESID 46 (L): H 7.720 7.720 8.378 -0.658 RESID 47 (F): HA 3.913 3.913 4.156 -0.243 RESID 47 (F): CA 62.371 62.371 62.051 0.320 RESID 47 (F): CB 39.798 39.798 38.071 1.727 RESID 47 (F): H 8.779 8.779 9.195 -0.416 RESID 48 (A): HA 3.840 3.840 4.106 -0.266 RESID 48 (A): CA 55.758 55.758 54.951 0.807 RESID 48 (A): CB 18.011 18.011 18.177 -0.166 RESID 48 (A): H 8.536 8.536 8.194 0.342 RESID 49 (K): HA 4.098 4.098 4.115 -0.017 RESID 49 (K): CA 59.091 59.091 59.047 0.043 RESID 49 (K): CB 32.550 32.550 32.583 -0.033 RESID 49 (K): H 7.735 7.735 7.980 -0.245 RESID 50 (A): HA 4.105 4.105 4.402 -0.297 RESID 50 (A): CA 54.641 54.641 54.380 0.261 RESID 50 (A): CB 19.265 19.265 19.500 -0.235 RESID 50 (A): H 7.790 7.790 7.842 -0.052 RESID 51 (L): HA 4.520 4.520 4.154 0.366 RESID 51 (L): CA 55.148 55.148 56.144 -0.996 RESID 51 (L): CB 41.074 41.074 41.815 -0.741 RESID 51 (L): H 7.871 7.871 8.329 -0.458 RESID 52 (A): HA 4.193 4.193 4.262 -0.069 RESID 52 (A): CA 54.409 54.409 53.162 1.247 RESID 52 (A): CB 18.541 18.541 19.115 -0.574 RESID 52 (A): H 7.206 7.206 7.984 -0.777 RESID 53 (N): HA 4.850 4.850 4.778 0.072 RESID 53 (N): CA 53.296 53.296 53.231 0.065 RESID 53 (N): CB 40.267 40.267 40.615 -0.348 RESID 53 (N): H 8.152 8.152 8.139 0.013 RESID 54 (V): HA 4.292 4.292 4.280 0.012 RESID 54 (V): CA 60.958 60.958 60.974 -0.016 RESID 54 (V): CB 34.465 34.465 32.970 1.495 RESID 54 (V): H 7.537 7.537 8.044 -0.507 RESID 55 (N): HA 4.834 4.834 4.773 0.061 RESID 55 (N): CA 52.244 52.244 51.593 0.651 RESID 55 (N): CB 39.143 39.143 39.936 -0.793 RESID 55 (N): H 8.256 8.256 8.195 0.061 RESID 56 (I): HA 3.911 3.911 3.879 0.032 RESID 56 (I): CA 62.288 62.288 63.266 -0.978 RESID 56 (I): CB 37.993 37.993 38.151 -0.159 RESID 57 (G): CA 46.884 46.884 46.455 0.429 RESID 57 (G): H 8.343 8.343 8.293 0.050 RESID 58 (S): HA 4.302 4.302 4.342 -0.040 RESID 58 (S): CA 60.511 60.511 59.517 0.994 RESID 58 (S): CB 63.291 63.291 63.118 0.173 RESID 58 (S): H 7.806 7.806 7.963 -0.157 RESID 59 (L): HA 4.210 4.210 3.996 0.214 RESID 59 (L): CA 56.554 56.554 56.841 -0.287 RESID 59 (L): CB 42.601 42.601 41.817 0.784 RESID 59 (L): H 7.817 7.817 7.440 0.377 RESID 60 (I): HA 4.052 4.052 3.871 0.181 RESID 60 (I): CA 62.493 62.493 63.418 -0.925 RESID 60 (I): CB 38.462 38.462 38.418 0.044 RESID 60 (I): H 7.692 7.692 7.247 0.445 RESID 61 (C): HA 4.399 4.399 4.348 0.051 RESID 61 (C): CA 59.707 59.707 59.293 0.414 RESID 61 (C): CB 27.808 27.808 29.328 -1.520 RESID 61 (C): H 7.919 7.919 7.895 0.024 RESID 62 (N): HA 4.751 4.751 4.467 0.284 RESID 62 (N): CA 53.746 53.746 53.832 -0.086 RESID 62 (N): CB 38.966 38.966 36.121 2.845 RESID 62 (N): H 8.254 8.254 8.160 0.094 RESID 63 (V): HA 4.075 4.075 3.728 0.347 RESID 63 (V): CA 62.868 62.868 63.890 -1.022 RESID 63 (V): CB 32.401 32.401 30.441 1.960 RESID 63 (V): H 7.974 7.974 8.731 -0.757 RESID 64 (G): CA 45.432 45.432 46.030 -0.598 RESID 64 (G): H 8.434 8.434 7.928 0.506 RESID 65 (A): HA 4.333 4.333 4.013 0.320 RESID 65 (A): CA 52.527 52.527 52.636 -0.109 RESID 65 (A): CB 19.362 19.362 17.318 2.044 RESID 65 (A): H 8.117 8.117 8.283 -0.166 RESID 66 (G): CA 45.293 45.293 44.651 0.642 RESID 66 (G): H 8.411 8.411 8.234 0.177 RESID 67 (G): CA 44.500 44.500 45.464 -0.964 RESID 67 (G): H 8.072 8.072 8.656 -0.584 RESID 68 (P): HA 4.560 4.560 4.733 -0.173 RESID 68 (P): CA 62.795 62.795 62.533 0.262 RESID 68 (P): CB 34.581 34.581 32.491 2.090 N HA C CA CB H RESID 3 (S): ----- -0.328 ----- 0.009 1.772 -0.296 RESID 4 (V): ----- -0.092 ----- 1.365 0.155 -0.225 RESID 5 (S): ----- ----- ----- 1.972 ----- -0.289 RESID 6 (E): ----- -0.399 ----- 0.793 1.262 -0.249 RESID 7 (L): ----- -0.279 ----- -0.163 0.034 -0.297 RESID 8 (A): ----- -0.411 ----- -0.159 0.683 0.472 RESID 9 (C): ----- -0.340 ----- 2.661 -0.460 -0.511 RESID 10 (I): ----- -0.372 ----- 0.097 0.304 -0.242 RESID 11 (Y): ----- 0.236 ----- -0.950 -0.176 1.089 RESID 12 (S): ----- ----- ----- 0.959 ----- -0.792 RESID 13 (A): ----- -0.120 ----- 0.823 -0.367 0.081 RESID 14 (L): ----- -0.255 ----- 0.277 0.670 0.360 RESID 15 (I): ----- -0.586 ----- 2.705 2.152 -0.692 RESID 16 (L): ----- -0.105 ----- -0.322 -0.521 -0.818 RESID 17 (H): ----- -0.436 ----- 1.375 0.524 1.003 RESID 18 (D): ----- -0.113 ----- 0.292 1.635 -0.159 RESID 19 (D): ----- 0.451 ----- -1.241 1.931 -0.159 RESID 20 (E): ----- -0.285 ----- -0.361 -0.073 -0.062 RESID 21 (V): ----- -0.150 ----- 0.886 -1.054 -0.148 RESID 22 (T): ----- -0.197 ----- 0.557 -0.165 0.168 RESID 23 (V): ----- -0.673 ----- 2.580 -1.820 0.736 RESID 24 (T): ----- -0.048 ----- -0.996 -0.157 -1.278 RESID 25 (E): ----- -0.319 ----- -0.465 0.498 0.436 RESID 26 (D): ----- 0.005 ----- 0.208 -0.059 -0.042 RESID 27 (K): ----- -0.010 ----- 0.873 2.164 0.180 RESID 28 (I): ----- 0.003 ----- 0.432 0.927 -0.496 RESID 29 (N): ----- 0.088 ----- -0.129 0.169 -0.118 RESID 30 (A): ----- -0.008 ----- 0.281 -0.220 0.025 RESID 31 (L): ----- 0.031 ----- 0.989 2.202 -0.396 RESID 32 (I): ----- -0.234 ----- 0.866 0.520 -0.567 RESID 33 (K): ----- 0.078 ----- 0.481 0.385 -0.041 RESID 34 (A): ----- -0.083 ----- 0.114 0.591 0.244 RESID 35 (A): ----- -0.218 ----- -0.466 0.636 -0.208 RESID 36 (G): ----- ----- ----- 1.128 ----- -0.217 RESID 37 (V): ----- -0.452 ----- 1.035 -0.403 -0.325 RESID 38 (N): ----- -0.126 ----- 0.263 -1.497 -0.142 RESID 39 (V): ----- 0.161 ----- -1.447 0.334 -0.176 RESID 40 (E): ----- -0.085 ----- 0.813 -1.521 -0.015 RESID 41 (P): ----- 0.131 ----- -0.036 0.548 ----- RESID 42 (F): ----- 0.366 ----- -2.493 0.382 -1.037 RESID 43 (W): ----- 0.411 ----- 1.395 1.177 -0.920 RESID 44 (P): ----- 0.233 ----- 0.933 0.689 ----- RESID 45 (G): ----- ----- ----- 0.273 ----- 0.465 RESID 46 (L): ----- -0.086 ----- 0.771 0.426 -0.658 RESID 47 (F): ----- -0.243 ----- 0.320 1.727 -0.416 RESID 48 (A): ----- -0.266 ----- 0.807 -0.166 0.342 RESID 49 (K): ----- -0.017 ----- 0.043 -0.033 -0.245 RESID 50 (A): ----- -0.297 ----- 0.261 -0.235 -0.052 RESID 51 (L): ----- 0.366 ----- -0.996 -0.741 -0.458 RESID 52 (A): ----- -0.069 ----- 1.247 -0.574 -0.777 RESID 53 (N): ----- 0.072 ----- 0.065 -0.348 0.013 RESID 54 (V): ----- 0.012 ----- -0.016 1.495 -0.507 RESID 55 (N): ----- 0.061 ----- 0.651 -0.793 0.061 RESID 56 (I): ----- 0.032 ----- -0.978 -0.159 ----- RESID 57 (G): ----- ----- ----- 0.429 ----- 0.050 RESID 58 (S): ----- -0.040 ----- 0.994 0.173 -0.157 RESID 59 (L): ----- 0.214 ----- -0.287 0.784 0.377 RESID 60 (I): ----- 0.181 ----- -0.925 0.044 0.445 RESID 61 (C): ----- 0.051 ----- 0.414 -1.520 0.024 RESID 62 (N): ----- 0.284 ----- -0.086 2.845 0.094 RESID 63 (V): ----- 0.347 ----- -1.022 1.960 -0.757 RESID 64 (G): ----- ----- ----- -0.598 ----- 0.506 RESID 65 (A): ----- 0.320 ----- -0.109 2.044 -0.166 RESID 66 (G): ----- ----- ----- 0.642 ----- 0.177 RESID 67 (G): ----- ----- ----- -0.964 ----- -0.584 RESID 68 (P): ----- -0.173 ----- 0.262 2.090 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.260 ppm Count: 59 Average Difference: 0.068 +/- 0.253 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: 0.983 ppm Count: 67 Average Difference: -0.297 +/- 0.944 ppm DATA CS_STAT_INFO CB RMS: 1.110 ppm Count: 59 Average Difference: -0.372 +/- 1.055 ppm DATA CS_STAT_INFO HN RMS: 0.475 ppm Count: 63 Average Difference: 0.130 +/- 0.460 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.330 4.330 4.537 -0.207 RESID 2 (A): CA 52.350 52.350 51.511 0.839 RESID 2 (A): CB 19.353 19.353 20.004 -0.651 RESID 2 (A): H 8.565 8.565 8.382 0.183 RESID 3 (S): HA 4.315 4.315 4.480 -0.165 RESID 3 (S): CA 57.858 57.858 58.287 -0.429 RESID 3 (S): CB 65.589 65.589 63.696 1.893 RESID 3 (S): H 8.196 8.196 8.687 -0.491 RESID 4 (V): HA 3.490 3.490 3.690 -0.200 RESID 4 (V): CA 66.928 66.928 65.742 1.186 RESID 4 (V): CB 31.786 31.786 31.564 0.222 RESID 4 (V): H 8.670 8.670 8.900 -0.230 RESID 5 (S): CA 63.056 63.056 62.202 0.854 RESID 5 (S): H 7.963 7.963 8.344 -0.381 RESID 6 (E): HA 3.024 3.024 3.316 -0.292 RESID 6 (E): CA 59.574 59.574 58.958 0.616 RESID 6 (E): CB 30.277 30.277 28.993 1.284 RESID 6 (E): H 7.202 7.202 7.404 -0.202 RESID 7 (L): HA 3.340 3.340 3.629 -0.289 RESID 7 (L): CA 57.484 57.484 57.533 -0.049 RESID 7 (L): CB 41.451 41.451 41.481 -0.030 RESID 7 (L): H 8.071 8.071 8.391 -0.320 RESID 8 (A): HA 3.629 3.629 4.079 -0.450 RESID 8 (A): CA 54.870 54.870 55.040 -0.170 RESID 8 (A): CB 18.429 18.429 17.727 0.703 RESID 8 (A): H 8.476 8.476 8.021 0.455 RESID 9 (C): HA 3.569 3.569 3.965 -0.396 RESID 9 (C): CA 64.227 64.227 60.741 3.486 RESID 9 (C): CB 25.122 25.122 25.578 -0.456 RESID 9 (C): H 7.128 7.128 7.597 -0.469 RESID 10 (I): HA 3.343 3.343 3.640 -0.297 RESID 10 (I): CA 65.953 65.953 65.700 0.253 RESID 10 (I): CB 37.831 37.831 37.403 0.428 RESID 10 (I): H 7.802 7.802 7.893 -0.091 RESID 11 (Y): HA 4.383 4.383 4.143 0.240 RESID 11 (Y): CA 58.997 58.997 59.705 -0.708 RESID 11 (Y): CB 36.896 36.896 37.332 -0.436 RESID 11 (Y): H 8.691 8.691 7.735 0.956 RESID 12 (S): CA 63.657 63.657 61.786 1.871 RESID 12 (S): H 7.749 7.749 8.643 -0.894 RESID 13 (A): HA 3.837 3.837 4.139 -0.302 RESID 13 (A): CA 55.567 55.567 54.806 0.761 RESID 13 (A): CB 18.090 18.090 18.590 -0.500 RESID 13 (A): H 8.116 8.116 8.070 0.046 RESID 14 (L): HA 3.981 3.981 4.227 -0.246 RESID 14 (L): CA 58.154 58.154 57.937 0.217 RESID 14 (L): CB 41.985 41.985 41.457 0.528 RESID 14 (L): H 8.245 8.245 7.841 0.404 RESID 15 (I): HA 3.106 3.106 3.701 -0.595 RESID 15 (I): CA 66.865 66.865 64.041 2.824 RESID 15 (I): CB 38.665 38.665 36.421 2.244 RESID 15 (I): H 7.743 7.743 8.516 -0.773 RESID 16 (L): HA 3.796 3.796 3.989 -0.193 RESID 16 (L): CA 57.627 57.627 57.890 -0.263 RESID 16 (L): CB 40.625 40.625 41.451 -0.826 RESID 16 (L): H 7.369 7.369 8.351 -0.982 RESID 17 (H): HA 4.450 4.450 4.465 -0.015 RESID 17 (H): CA 58.843 58.843 57.817 1.026 RESID 17 (H): CB 29.851 29.851 29.684 0.167 RESID 17 (H): H 8.851 8.851 8.176 0.675 RESID 18 (D): HA 4.486 4.486 4.262 0.224 RESID 18 (D): CA 56.505 56.505 56.462 0.043 RESID 18 (D): CB 43.133 43.133 41.219 1.914 RESID 18 (D): H 7.748 7.748 7.873 -0.125 RESID 19 (D): HA 5.135 5.135 4.570 0.565 RESID 19 (D): CA 52.766 52.766 54.196 -1.430 RESID 19 (D): CB 43.836 43.836 41.919 1.917 RESID 19 (D): H 7.459 7.459 7.617 -0.158 RESID 20 (E): HA 3.775 3.775 4.015 -0.240 RESID 20 (E): CA 57.195 57.195 57.144 0.051 RESID 20 (E): CB 27.248 27.248 27.324 -0.076 RESID 20 (E): H 7.814 7.814 7.866 -0.052 RESID 21 (V): HA 4.147 4.147 4.338 -0.191 RESID 21 (V): CA 61.286 61.286 60.070 1.216 RESID 21 (V): CB 32.893 32.893 34.177 -1.284 RESID 21 (V): H 7.863 7.863 8.003 -0.140 RESID 22 (T): HA 3.984 3.984 4.143 -0.159 RESID 22 (T): CA 63.642 63.642 63.319 0.323 RESID 22 (T): CB 69.167 69.167 69.113 0.054 RESID 22 (T): H 8.423 8.423 8.260 0.163 RESID 23 (V): HA 3.628 3.628 4.251 -0.623 RESID 23 (V): CA 64.279 64.279 62.595 1.684 RESID 23 (V): CB 30.974 30.974 32.003 -1.029 RESID 23 (V): H 8.926 8.926 8.418 0.508 RESID 24 (T): HA 4.704 4.704 4.789 -0.085 RESID 24 (T): CA 58.429 58.429 59.674 -1.245 RESID 24 (T): CB 71.574 71.574 72.313 -0.739 RESID 24 (T): H 6.627 6.627 7.814 -1.187 RESID 25 (E): HA 3.618 3.618 3.859 -0.241 RESID 25 (E): CA 60.140 60.140 59.849 0.291 RESID 25 (E): CB 30.043 30.043 29.125 0.918 RESID 25 (E): H 9.423 9.423 8.862 0.561 RESID 26 (D): HA 4.425 4.425 4.453 -0.028 RESID 26 (D): CA 56.999 56.999 56.660 0.339 RESID 26 (D): CB 40.127 40.127 40.244 -0.117 RESID 26 (D): H 8.606 8.606 8.681 -0.075 RESID 27 (K): HA 4.124 4.124 4.084 0.040 RESID 27 (K): CA 59.523 59.523 58.832 0.691 RESID 27 (K): CB 34.493 34.493 32.065 2.428 RESID 27 (K): H 7.524 7.524 7.616 -0.092 RESID 28 (I): HA 3.584 3.584 3.574 0.010 RESID 28 (I): CA 66.355 66.355 65.820 0.535 RESID 28 (I): CB 38.469 38.469 37.435 1.034 RESID 28 (I): H 7.781 7.781 8.173 -0.392 RESID 29 (N): HA 4.392 4.392 4.346 0.046 RESID 29 (N): CA 56.273 56.273 56.857 -0.584 RESID 29 (N): CB 38.367 38.367 38.415 -0.048 RESID 29 (N): H 8.362 8.362 8.258 0.104 RESID 30 (A): HA 4.055 4.055 4.086 -0.031 RESID 30 (A): CA 55.391 55.391 55.282 0.108 RESID 30 (A): CB 18.075 18.075 18.355 -0.280 RESID 30 (A): H 7.862 7.862 8.005 -0.143 RESID 31 (L): HA 4.028 4.028 4.005 0.023 RESID 31 (L): CA 58.290 58.290 57.394 0.896 RESID 31 (L): CB 42.837 42.837 40.642 2.195 RESID 31 (L): H 7.476 7.476 7.993 -0.517 RESID 32 (I): HA 3.389 3.389 3.629 -0.240 RESID 32 (I): CA 66.346 66.346 65.636 0.710 RESID 32 (I): CB 38.163 38.163 37.778 0.385 RESID 32 (I): H 8.030 8.030 8.604 -0.574 RESID 33 (K): HA 4.164 4.164 4.045 0.119 RESID 33 (K): CA 58.883 58.883 58.808 0.075 RESID 33 (K): CB 32.184 32.184 32.143 0.041 RESID 33 (K): H 8.254 8.254 7.931 0.323 RESID 34 (A): HA 4.097 4.097 4.146 -0.049 RESID 34 (A): CA 54.687 54.687 54.569 0.117 RESID 34 (A): CB 19.057 19.057 18.357 0.700 RESID 34 (A): H 8.155 8.155 8.078 0.077 RESID 35 (A): HA 4.088 4.088 4.282 -0.194 RESID 35 (A): CA 52.074 52.074 52.620 -0.546 RESID 35 (A): CB 20.459 20.459 19.820 0.639 RESID 35 (A): H 7.916 7.916 8.109 -0.193 RESID 36 (G): CA 45.976 45.976 44.787 1.189 RESID 36 (G): H 7.872 7.872 8.013 -0.141 RESID 37 (V): HA 3.864 3.864 4.392 -0.528 RESID 37 (V): CA 61.471 61.471 60.347 1.124 RESID 37 (V): CB 32.893 32.893 33.972 -1.079 RESID 37 (V): H 7.447 7.447 7.889 -0.442 RESID 38 (N): HA 4.754 4.754 4.865 -0.111 RESID 38 (N): CA 52.725 52.725 52.142 0.583 RESID 38 (N): CB 38.743 38.743 40.439 -1.696 RESID 38 (N): H 8.555 8.555 8.700 -0.145 RESID 39 (V): HA 4.468 4.468 4.297 0.171 RESID 39 (V): CA 59.078 59.078 60.477 -1.399 RESID 39 (V): CB 35.414 35.414 34.732 0.682 RESID 39 (V): H 7.969 7.969 7.867 0.102 RESID 40 (E): HA 4.519 4.519 4.595 -0.076 RESID 40 (E): CA 55.350 55.350 54.703 0.647 RESID 40 (E): CB 28.953 28.953 30.401 -1.448 RESID 40 (E): H 8.704 8.704 8.734 -0.030 RESID 41 (P): HA 4.280 4.280 4.211 0.069 RESID 41 (P): CA 65.195 65.195 65.450 -0.255 RESID 41 (P): CB 32.119 32.119 31.657 0.463 RESID 42 (F): HA 4.614 4.614 4.275 0.339 RESID 42 (F): CA 57.209 57.209 59.726 -2.517 RESID 42 (F): CB 38.260 38.260 37.919 0.341 RESID 42 (F): H 6.941 6.941 8.152 -1.211 RESID 43 (W): HA 4.404 4.404 4.057 0.347 RESID 43 (W): CA 62.653 62.653 61.401 1.252 RESID 43 (W): CB 27.410 27.410 26.349 1.061 RESID 43 (W): H 7.206 7.206 8.136 -0.930 RESID 44 (P): HA 4.236 4.236 4.032 0.203 RESID 44 (P): CA 67.323 67.323 66.434 0.889 RESID 44 (P): CB 31.878 31.878 31.218 0.660 RESID 45 (G): CA 47.274 47.274 47.043 0.231 RESID 45 (G): H 8.579 8.579 8.167 0.412 RESID 46 (L): HA 4.121 4.121 4.244 -0.123 RESID 46 (L): CA 58.075 58.075 57.200 0.875 RESID 46 (L): CB 42.339 42.339 41.923 0.416 RESID 46 (L): H 7.720 7.720 8.416 -0.696 RESID 47 (F): HA 3.913 3.913 4.175 -0.262 RESID 47 (F): CA 62.371 62.371 62.547 -0.176 RESID 47 (F): CB 39.798 39.798 38.336 1.462 RESID 47 (F): H 8.779 8.779 9.141 -0.362 RESID 48 (A): HA 3.840 3.840 4.124 -0.284 RESID 48 (A): CA 55.758 55.758 54.471 1.287 RESID 48 (A): CB 18.011 18.011 18.430 -0.419 RESID 48 (A): H 8.536 8.536 8.074 0.462 RESID 49 (K): HA 4.098 4.098 4.136 -0.038 RESID 49 (K): CA 59.091 59.091 58.668 0.423 RESID 49 (K): CB 32.550 32.550 32.699 -0.149 RESID 49 (K): H 7.735 7.735 7.913 -0.178 RESID 50 (A): HA 4.105 4.105 4.249 -0.144 RESID 50 (A): CA 54.641 54.641 54.311 0.330 RESID 50 (A): CB 19.265 19.265 19.392 -0.127 RESID 50 (A): H 7.790 7.790 7.943 -0.153 RESID 51 (L): HA 4.520 4.520 4.139 0.381 RESID 51 (L): CA 55.148 55.148 55.096 0.052 RESID 51 (L): CB 41.074 41.074 40.191 0.883 RESID 51 (L): H 7.871 7.871 8.150 -0.279 RESID 52 (A): HA 4.193 4.193 4.624 -0.431 RESID 52 (A): CA 54.409 54.409 53.026 1.383 RESID 52 (A): CB 18.541 18.541 20.647 -2.106 RESID 52 (A): H 7.206 7.206 8.495 -1.289 RESID 53 (N): HA 4.850 4.850 4.823 0.027 RESID 53 (N): CA 53.296 53.296 53.295 0.001 RESID 53 (N): CB 40.267 40.267 40.052 0.215 RESID 53 (N): H 8.152 8.152 8.473 -0.321 RESID 54 (V): HA 4.292 4.292 4.434 -0.142 RESID 54 (V): CA 60.958 60.958 60.574 0.384 RESID 54 (V): CB 34.465 34.465 33.253 1.212 RESID 54 (V): H 7.537 7.537 8.045 -0.508 RESID 55 (N): HA 4.834 4.834 4.795 0.040 RESID 55 (N): CA 52.244 52.244 51.456 0.788 RESID 55 (N): CB 39.143 39.143 39.160 -0.017 RESID 55 (N): H 8.256 8.256 8.072 0.184 RESID 56 (I): HA 3.911 3.911 3.924 -0.013 RESID 56 (I): CA 62.288 62.288 62.756 -0.468 RESID 56 (I): CB 37.993 37.993 37.666 0.327 RESID 57 (G): CA 46.884 46.884 46.770 0.114 RESID 57 (G): H 8.343 8.343 8.347 -0.004 RESID 58 (S): HA 4.302 4.302 4.435 -0.133 RESID 58 (S): CA 60.511 60.511 59.046 1.465 RESID 58 (S): CB 63.291 63.291 63.306 -0.015 RESID 58 (S): H 7.806 7.806 7.681 0.125 RESID 59 (L): HA 4.210 4.210 3.884 0.326 RESID 59 (L): CA 56.554 56.554 57.507 -0.953 RESID 59 (L): CB 42.601 42.601 41.703 0.899 RESID 59 (L): H 7.817 7.817 7.483 0.334 RESID 60 (I): HA 4.052 4.052 3.843 0.209 RESID 60 (I): CA 62.493 62.493 63.887 -1.394 RESID 60 (I): CB 38.462 38.462 37.781 0.681 RESID 60 (I): H 7.692 7.692 7.497 0.195 RESID 61 (C): HA 4.399 4.399 4.519 -0.120 RESID 61 (C): CA 59.707 59.707 57.047 2.660 RESID 61 (C): CB 27.808 27.808 27.376 0.432 RESID 61 (C): H 7.919 7.919 7.787 0.132 RESID 62 (N): HA 4.751 4.751 4.606 0.145 RESID 62 (N): CA 53.746 53.746 55.572 -1.827 RESID 62 (N): CB 38.966 38.966 38.123 0.843 RESID 62 (N): H 8.254 8.254 8.079 0.175 RESID 63 (V): HA 4.075 4.075 4.252 -0.177 RESID 63 (V): CA 62.868 62.868 62.111 0.757 RESID 63 (V): CB 32.401 32.401 30.361 2.040 RESID 63 (V): H 7.974 7.974 8.025 -0.051 RESID 64 (G): CA 45.432 45.432 45.668 -0.236 RESID 64 (G): H 8.434 8.434 7.388 1.046 RESID 65 (A): HA 4.333 4.333 3.941 0.392 RESID 65 (A): CA 52.527 52.527 53.084 -0.557 RESID 65 (A): CB 19.362 19.362 17.860 1.502 RESID 65 (A): H 8.117 8.117 8.267 -0.150 RESID 66 (G): CA 45.293 45.293 44.913 0.380 RESID 66 (G): H 8.411 8.411 8.456 -0.045 RESID 67 (G): CA 44.500 44.500 44.926 -0.426 RESID 67 (G): H 8.072 8.072 8.150 -0.078 RESID 68 (P): HA 4.560 4.560 4.565 -0.005 RESID 68 (P): CA 62.795 62.795 63.150 -0.355 RESID 68 (P): CB 34.581 34.581 31.466 3.115 N HA C CA CB H RESID 3 (S): ----- -0.165 ----- -0.429 1.893 -0.491 RESID 4 (V): ----- -0.200 ----- 1.186 0.222 -0.230 RESID 5 (S): ----- ----- ----- 0.854 ----- -0.381 RESID 6 (E): ----- -0.292 ----- 0.616 1.284 -0.202 RESID 7 (L): ----- -0.289 ----- -0.049 -0.030 -0.320 RESID 8 (A): ----- -0.450 ----- -0.170 0.703 0.455 RESID 9 (C): ----- -0.396 ----- 3.486 -0.456 -0.469 RESID 10 (I): ----- -0.297 ----- 0.253 0.428 -0.091 RESID 11 (Y): ----- 0.240 ----- -0.708 -0.436 0.956 RESID 12 (S): ----- ----- ----- 1.871 ----- -0.894 RESID 13 (A): ----- -0.302 ----- 0.761 -0.500 0.046 RESID 14 (L): ----- -0.246 ----- 0.217 0.528 0.404 RESID 15 (I): ----- -0.595 ----- 2.824 2.244 -0.773 RESID 16 (L): ----- -0.193 ----- -0.263 -0.826 -0.982 RESID 17 (H): ----- -0.015 ----- 1.026 0.167 0.675 RESID 18 (D): ----- 0.224 ----- 0.043 1.914 -0.125 RESID 19 (D): ----- 0.565 ----- -1.430 1.917 -0.158 RESID 20 (E): ----- -0.240 ----- 0.051 -0.076 -0.052 RESID 21 (V): ----- -0.191 ----- 1.216 -1.284 -0.140 RESID 22 (T): ----- -0.159 ----- 0.323 0.054 0.163 RESID 23 (V): ----- -0.623 ----- 1.684 -1.029 0.508 RESID 24 (T): ----- -0.085 ----- -1.245 -0.739 -1.187 RESID 25 (E): ----- -0.241 ----- 0.291 0.918 0.561 RESID 26 (D): ----- -0.028 ----- 0.339 -0.117 -0.075 RESID 27 (K): ----- 0.040 ----- 0.691 2.428 -0.092 RESID 28 (I): ----- 0.010 ----- 0.535 1.034 -0.392 RESID 29 (N): ----- 0.046 ----- -0.584 -0.048 0.104 RESID 30 (A): ----- -0.031 ----- 0.108 -0.280 -0.143 RESID 31 (L): ----- 0.023 ----- 0.896 2.195 -0.517 RESID 32 (I): ----- -0.240 ----- 0.710 0.385 -0.574 RESID 33 (K): ----- 0.119 ----- 0.075 0.041 0.323 RESID 34 (A): ----- -0.049 ----- 0.117 0.700 0.077 RESID 35 (A): ----- -0.194 ----- -0.546 0.639 -0.193 RESID 36 (G): ----- ----- ----- 1.189 ----- -0.141 RESID 37 (V): ----- -0.528 ----- 1.124 -1.079 -0.442 RESID 38 (N): ----- -0.111 ----- 0.583 -1.696 -0.145 RESID 39 (V): ----- 0.171 ----- -1.399 0.682 0.102 RESID 40 (E): ----- -0.076 ----- 0.647 -1.448 -0.030 RESID 41 (P): ----- 0.069 ----- -0.255 0.463 ----- RESID 42 (F): ----- 0.339 ----- -2.517 0.341 -1.211 RESID 43 (W): ----- 0.347 ----- 1.252 1.061 -0.930 RESID 44 (P): ----- 0.203 ----- 0.889 0.660 ----- RESID 45 (G): ----- ----- ----- 0.231 ----- 0.412 RESID 46 (L): ----- -0.123 ----- 0.875 0.416 -0.696 RESID 47 (F): ----- -0.262 ----- -0.176 1.462 -0.362 RESID 48 (A): ----- -0.284 ----- 1.287 -0.419 0.462 RESID 49 (K): ----- -0.038 ----- 0.423 -0.149 -0.178 RESID 50 (A): ----- -0.144 ----- 0.330 -0.127 -0.153 RESID 51 (L): ----- 0.381 ----- 0.052 0.883 -0.279 RESID 52 (A): ----- -0.431 ----- 1.383 -2.106 -1.289 RESID 53 (N): ----- 0.027 ----- 0.001 0.215 -0.321 RESID 54 (V): ----- -0.142 ----- 0.384 1.212 -0.508 RESID 55 (N): ----- 0.040 ----- 0.788 -0.017 0.184 RESID 56 (I): ----- -0.013 ----- -0.468 0.327 ----- RESID 57 (G): ----- ----- ----- 0.114 ----- -0.004 RESID 58 (S): ----- -0.133 ----- 1.465 -0.015 0.125 RESID 59 (L): ----- 0.326 ----- -0.953 0.899 0.334 RESID 60 (I): ----- 0.209 ----- -1.394 0.681 0.195 RESID 61 (C): ----- -0.120 ----- 2.660 0.432 0.132 RESID 62 (N): ----- 0.145 ----- -1.827 0.843 0.175 RESID 63 (V): ----- -0.177 ----- 0.757 2.040 -0.051 RESID 64 (G): ----- ----- ----- -0.236 ----- 1.046 RESID 65 (A): ----- 0.392 ----- -0.557 1.502 -0.150 RESID 66 (G): ----- ----- ----- 0.380 ----- -0.045 RESID 67 (G): ----- ----- ----- -0.426 ----- -0.078 RESID 68 (P): ----- -0.005 ----- -0.355 3.115 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 59 Average Difference: 0.075 +/- 0.249 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: 1.072 ppm Count: 67 Average Difference: -0.326 +/- 1.029 ppm DATA CS_STAT_INFO CB RMS: 1.117 ppm Count: 59 Average Difference: -0.397 +/- 1.053 ppm DATA CS_STAT_INFO HN RMS: 0.489 ppm Count: 63 Average Difference: 0.125 +/- 0.477 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.330 4.330 4.438 -0.108 RESID 2 (A): CA 52.350 52.350 51.832 0.518 RESID 2 (A): CB 19.353 19.353 20.300 -0.947 RESID 2 (A): H 8.565 8.565 8.084 0.481 RESID 3 (S): HA 4.315 4.315 4.657 -0.342 RESID 3 (S): CA 57.858 57.858 57.590 0.268 RESID 3 (S): CB 65.589 65.589 63.731 1.858 RESID 3 (S): H 8.196 8.196 8.758 -0.562 RESID 4 (V): HA 3.490 3.490 3.636 -0.146 RESID 4 (V): CA 66.928 66.928 65.547 1.381 RESID 4 (V): CB 31.786 31.786 31.571 0.215 RESID 4 (V): H 8.670 8.670 9.072 -0.402 RESID 5 (S): CA 63.056 63.056 62.038 1.018 RESID 5 (S): H 7.963 7.963 8.497 -0.534 RESID 6 (E): HA 3.024 3.024 3.555 -0.531 RESID 6 (E): CA 59.574 59.574 58.969 0.605 RESID 6 (E): CB 30.277 30.277 29.270 1.008 RESID 6 (E): H 7.202 7.202 7.712 -0.510 RESID 7 (L): HA 3.340 3.340 3.623 -0.283 RESID 7 (L): CA 57.484 57.484 57.657 -0.173 RESID 7 (L): CB 41.451 41.451 41.470 -0.019 RESID 7 (L): H 8.071 8.071 8.550 -0.479 RESID 8 (A): HA 3.629 3.629 4.090 -0.461 RESID 8 (A): CA 54.870 54.870 54.993 -0.123 RESID 8 (A): CB 18.429 18.429 17.741 0.688 RESID 8 (A): H 8.476 8.476 8.191 0.285 RESID 9 (C): HA 3.569 3.569 3.811 -0.242 RESID 9 (C): CA 64.227 64.227 62.143 2.084 RESID 9 (C): CB 25.122 25.122 25.820 -0.698 RESID 9 (C): H 7.128 7.128 7.511 -0.383 RESID 10 (I): HA 3.343 3.343 3.536 -0.193 RESID 10 (I): CA 65.953 65.953 65.687 0.266 RESID 10 (I): CB 37.831 37.831 37.475 0.356 RESID 10 (I): H 7.802 7.802 7.864 -0.062 RESID 11 (Y): HA 4.383 4.383 4.123 0.260 RESID 11 (Y): CA 58.997 58.997 60.086 -1.089 RESID 11 (Y): CB 36.896 36.896 37.132 -0.235 RESID 11 (Y): H 8.691 8.691 7.718 0.973 RESID 12 (S): CA 63.657 63.657 62.668 0.989 RESID 12 (S): H 7.749 7.749 8.635 -0.886 RESID 13 (A): HA 3.837 3.837 4.122 -0.285 RESID 13 (A): CA 55.567 55.567 54.861 0.706 RESID 13 (A): CB 18.090 18.090 18.561 -0.471 RESID 13 (A): H 8.116 8.116 8.008 0.108 RESID 14 (L): HA 3.981 3.981 4.234 -0.253 RESID 14 (L): CA 58.154 58.154 57.884 0.270 RESID 14 (L): CB 41.985 41.985 41.404 0.581 RESID 14 (L): H 8.245 8.245 7.862 0.383 RESID 15 (I): HA 3.106 3.106 3.661 -0.555 RESID 15 (I): CA 66.865 66.865 64.021 2.844 RESID 15 (I): CB 38.665 38.665 36.405 2.260 RESID 15 (I): H 7.743 7.743 8.555 -0.812 RESID 16 (L): HA 3.796 3.796 3.987 -0.191 RESID 16 (L): CA 57.627 57.627 58.097 -0.470 RESID 16 (L): CB 40.625 40.625 41.322 -0.697 RESID 16 (L): H 7.369 7.369 8.269 -0.900 RESID 17 (H): HA 4.450 4.450 4.416 0.034 RESID 17 (H): CA 58.843 58.843 58.397 0.446 RESID 17 (H): CB 29.851 29.851 29.688 0.163 RESID 17 (H): H 8.851 8.851 8.427 0.424 RESID 18 (D): HA 4.486 4.486 4.279 0.207 RESID 18 (D): CA 56.505 56.505 56.073 0.432 RESID 18 (D): CB 43.133 43.133 41.075 2.058 RESID 18 (D): H 7.748 7.748 8.054 -0.306 RESID 19 (D): HA 5.135 5.135 4.608 0.527 RESID 19 (D): CA 52.766 52.766 53.903 -1.137 RESID 19 (D): CB 43.836 43.836 41.887 1.949 RESID 19 (D): H 7.459 7.459 7.561 -0.102 RESID 20 (E): HA 3.775 3.775 4.037 -0.262 RESID 20 (E): CA 57.195 57.195 57.481 -0.286 RESID 20 (E): CB 27.248 27.248 27.235 0.013 RESID 20 (E): H 7.814 7.814 7.719 0.095 RESID 21 (V): HA 4.147 4.147 4.364 -0.217 RESID 21 (V): CA 61.286 61.286 59.930 1.356 RESID 21 (V): CB 32.893 32.893 34.276 -1.383 RESID 21 (V): H 7.863 7.863 8.199 -0.336 RESID 22 (T): HA 3.984 3.984 4.209 -0.225 RESID 22 (T): CA 63.642 63.642 63.129 0.513 RESID 22 (T): CB 69.167 69.167 69.261 -0.094 RESID 22 (T): H 8.423 8.423 8.208 0.215 RESID 23 (V): HA 3.628 3.628 4.280 -0.652 RESID 23 (V): CA 64.279 64.279 62.385 1.894 RESID 23 (V): CB 30.974 30.974 32.421 -1.447 RESID 23 (V): H 8.926 8.926 8.277 0.649 RESID 24 (T): HA 4.704 4.704 4.729 -0.025 RESID 24 (T): CA 58.429 58.429 59.815 -1.385 RESID 24 (T): CB 71.574 71.574 72.107 -0.533 RESID 24 (T): H 6.627 6.627 7.916 -1.289 RESID 25 (E): HA 3.618 3.618 3.905 -0.287 RESID 25 (E): CA 60.140 60.140 60.291 -0.151 RESID 25 (E): CB 30.043 30.043 29.681 0.362 RESID 25 (E): H 9.423 9.423 8.949 0.474 RESID 26 (D): HA 4.425 4.425 4.421 0.004 RESID 26 (D): CA 56.999 56.999 57.155 -0.156 RESID 26 (D): CB 40.127 40.127 40.217 -0.090 RESID 26 (D): H 8.606 8.606 8.726 -0.120 RESID 27 (K): HA 4.124 4.124 4.135 -0.011 RESID 27 (K): CA 59.523 59.523 58.726 0.797 RESID 27 (K): CB 34.493 34.493 32.291 2.202 RESID 27 (K): H 7.524 7.524 7.341 0.183 RESID 28 (I): HA 3.584 3.584 3.580 0.004 RESID 28 (I): CA 66.355 66.355 65.829 0.526 RESID 28 (I): CB 38.469 38.469 37.655 0.814 RESID 28 (I): H 7.781 7.781 8.292 -0.511 RESID 29 (N): HA 4.392 4.392 4.360 0.032 RESID 29 (N): CA 56.273 56.273 56.350 -0.077 RESID 29 (N): CB 38.367 38.367 37.701 0.666 RESID 29 (N): H 8.362 8.362 8.406 -0.044 RESID 30 (A): HA 4.055 4.055 4.091 -0.036 RESID 30 (A): CA 55.391 55.391 55.164 0.227 RESID 30 (A): CB 18.075 18.075 18.330 -0.255 RESID 30 (A): H 7.862 7.862 7.891 -0.029 RESID 31 (L): HA 4.028 4.028 3.992 0.036 RESID 31 (L): CA 58.290 58.290 57.288 1.002 RESID 31 (L): CB 42.837 42.837 40.586 2.251 RESID 31 (L): H 7.476 7.476 7.891 -0.415 RESID 32 (I): HA 3.389 3.389 3.642 -0.253 RESID 32 (I): CA 66.346 66.346 65.454 0.892 RESID 32 (I): CB 38.163 38.163 37.662 0.501 RESID 32 (I): H 8.030 8.030 8.553 -0.523 RESID 33 (K): HA 4.164 4.164 4.057 0.107 RESID 33 (K): CA 58.883 58.883 58.722 0.161 RESID 33 (K): CB 32.184 32.184 31.906 0.278 RESID 33 (K): H 8.254 8.254 8.221 0.033 RESID 34 (A): HA 4.097 4.097 4.175 -0.078 RESID 34 (A): CA 54.687 54.687 54.571 0.116 RESID 34 (A): CB 19.057 19.057 18.400 0.657 RESID 34 (A): H 8.155 8.155 7.987 0.168 RESID 35 (A): HA 4.088 4.088 4.240 -0.152 RESID 35 (A): CA 52.074 52.074 52.686 -0.612 RESID 35 (A): CB 20.459 20.459 19.715 0.744 RESID 35 (A): H 7.916 7.916 8.143 -0.227 RESID 36 (G): CA 45.976 45.976 44.835 1.141 RESID 36 (G): H 7.872 7.872 8.055 -0.183 RESID 37 (V): HA 3.864 3.864 4.401 -0.537 RESID 37 (V): CA 61.471 61.471 60.322 1.149 RESID 37 (V): CB 32.893 32.893 34.761 -1.868 RESID 37 (V): H 7.447 7.447 7.845 -0.398 RESID 38 (N): HA 4.754 4.754 4.861 -0.107 RESID 38 (N): CA 52.725 52.725 52.282 0.443 RESID 38 (N): CB 38.743 38.743 40.403 -1.660 RESID 38 (N): H 8.555 8.555 8.710 -0.155 RESID 39 (V): HA 4.468 4.468 4.336 0.132 RESID 39 (V): CA 59.078 59.078 60.486 -1.407 RESID 39 (V): CB 35.414 35.414 35.825 -0.411 RESID 39 (V): H 7.969 7.969 8.073 -0.104 RESID 40 (E): HA 4.519 4.519 4.532 -0.013 RESID 40 (E): CA 55.350 55.350 54.663 0.687 RESID 40 (E): CB 28.953 28.953 30.432 -1.479 RESID 40 (E): H 8.704 8.704 8.661 0.043 RESID 41 (P): HA 4.280 4.280 4.154 0.126 RESID 41 (P): CA 65.195 65.195 65.356 -0.161 RESID 41 (P): CB 32.119 32.119 31.591 0.528 RESID 42 (F): HA 4.614 4.614 4.311 0.303 RESID 42 (F): CA 57.209 57.209 59.589 -2.380 RESID 42 (F): CB 38.260 38.260 37.742 0.518 RESID 42 (F): H 6.941 6.941 8.008 -1.067 RESID 43 (W): HA 4.404 4.404 4.095 0.309 RESID 43 (W): CA 62.653 62.653 61.231 1.422 RESID 43 (W): CB 27.410 27.410 26.485 0.925 RESID 43 (W): H 7.206 7.206 8.213 -1.007 RESID 44 (P): HA 4.236 4.236 4.042 0.194 RESID 44 (P): CA 67.323 67.323 66.447 0.876 RESID 44 (P): CB 31.878 31.878 31.246 0.632 RESID 45 (G): CA 47.274 47.274 47.024 0.250 RESID 45 (G): H 8.579 8.579 8.120 0.459 RESID 46 (L): HA 4.121 4.121 4.236 -0.115 RESID 46 (L): CA 58.075 58.075 57.028 1.047 RESID 46 (L): CB 42.339 42.339 41.907 0.432 RESID 46 (L): H 7.720 7.720 8.447 -0.727 RESID 47 (F): HA 3.913 3.913 4.228 -0.315 RESID 47 (F): CA 62.371 62.371 62.587 -0.216 RESID 47 (F): CB 39.798 39.798 38.484 1.314 RESID 47 (F): H 8.779 8.779 9.018 -0.239 RESID 48 (A): HA 3.840 3.840 4.144 -0.304 RESID 48 (A): CA 55.758 55.758 54.890 0.868 RESID 48 (A): CB 18.011 18.011 18.201 -0.190 RESID 48 (A): H 8.536 8.536 8.181 0.355 RESID 49 (K): HA 4.098 4.098 4.163 -0.065 RESID 49 (K): CA 59.091 59.091 58.895 0.196 RESID 49 (K): CB 32.550 32.550 32.750 -0.200 RESID 49 (K): H 7.735 7.735 7.883 -0.148 RESID 50 (A): HA 4.105 4.105 4.167 -0.062 RESID 50 (A): CA 54.641 54.641 54.746 -0.105 RESID 50 (A): CB 19.265 19.265 18.698 0.567 RESID 50 (A): H 7.790 7.790 8.307 -0.517 RESID 51 (L): HA 4.520 4.520 4.126 0.394 RESID 51 (L): CA 55.148 55.148 56.147 -0.999 RESID 51 (L): CB 41.074 41.074 41.650 -0.576 RESID 51 (L): H 7.871 7.871 8.281 -0.410 RESID 52 (A): HA 4.193 4.193 4.366 -0.173 RESID 52 (A): CA 54.409 54.409 52.700 1.709 RESID 52 (A): CB 18.541 18.541 19.195 -0.653 RESID 52 (A): H 7.206 7.206 7.393 -0.187 RESID 53 (N): HA 4.850 4.850 4.907 -0.057 RESID 53 (N): CA 53.296 53.296 53.650 -0.354 RESID 53 (N): CB 40.267 40.267 41.314 -1.047 RESID 53 (N): H 8.152 8.152 8.137 0.015 RESID 54 (V): HA 4.292 4.292 4.260 0.032 RESID 54 (V): CA 60.958 60.958 60.938 0.020 RESID 54 (V): CB 34.465 34.465 33.342 1.123 RESID 54 (V): H 7.537 7.537 8.305 -0.768 RESID 55 (N): HA 4.834 4.834 4.779 0.055 RESID 55 (N): CA 52.244 52.244 51.696 0.548 RESID 55 (N): CB 39.143 39.143 40.210 -1.067 RESID 55 (N): H 8.256 8.256 7.966 0.290 RESID 56 (I): HA 3.911 3.911 4.004 -0.093 RESID 56 (I): CA 62.288 62.288 62.925 -0.637 RESID 56 (I): CB 37.993 37.993 37.911 0.082 RESID 57 (G): CA 46.884 46.884 46.695 0.189 RESID 57 (G): H 8.343 8.343 8.435 -0.092 RESID 58 (S): HA 4.302 4.302 4.404 -0.102 RESID 58 (S): CA 60.511 60.511 60.331 0.180 RESID 58 (S): CB 63.291 63.291 62.829 0.462 RESID 58 (S): H 7.806 7.806 7.307 0.499 RESID 59 (L): HA 4.210 4.210 3.936 0.274 RESID 59 (L): CA 56.554 56.554 57.529 -0.975 RESID 59 (L): CB 42.601 42.601 41.423 1.178 RESID 59 (L): H 7.817 7.817 7.515 0.302 RESID 60 (I): HA 4.052 4.052 3.825 0.227 RESID 60 (I): CA 62.493 62.493 63.604 -1.111 RESID 60 (I): CB 38.462 38.462 38.281 0.181 RESID 60 (I): H 7.692 7.692 7.717 -0.025 RESID 61 (C): HA 4.399 4.399 4.339 0.060 RESID 61 (C): CA 59.707 59.707 60.746 -1.039 RESID 61 (C): CB 27.808 27.808 28.977 -1.169 RESID 61 (C): H 7.919 7.919 7.698 0.221 RESID 62 (N): HA 4.751 4.751 4.450 0.301 RESID 62 (N): CA 53.746 53.746 55.541 -1.795 RESID 62 (N): CB 38.966 38.966 36.765 2.201 RESID 62 (N): H 8.254 8.254 8.944 -0.690 RESID 63 (V): HA 4.075 4.075 4.363 -0.288 RESID 63 (V): CA 62.868 62.868 61.612 1.256 RESID 63 (V): CB 32.401 32.401 30.327 2.074 RESID 63 (V): H 7.974 7.974 7.777 0.197 RESID 64 (G): CA 45.432 45.432 45.399 0.033 RESID 64 (G): H 8.434 8.434 7.491 0.943 RESID 65 (A): HA 4.333 4.333 4.279 0.054 RESID 65 (A): CA 52.527 52.527 51.752 0.776 RESID 65 (A): CB 19.362 19.362 17.723 1.639 RESID 65 (A): H 8.117 8.117 8.508 -0.391 RESID 66 (G): CA 45.293 45.293 45.214 0.079 RESID 66 (G): H 8.411 8.411 7.714 0.697 RESID 67 (G): CA 44.500 44.500 44.932 -0.432 RESID 67 (G): H 8.072 8.072 7.600 0.472 RESID 68 (P): HA 4.560 4.560 4.304 0.256 RESID 68 (P): CA 62.795 62.795 63.454 -0.659 RESID 68 (P): CB 34.581 34.581 32.262 2.319 N HA C CA CB H RESID 3 (S): ----- -0.342 ----- 0.268 1.858 -0.562 RESID 4 (V): ----- -0.146 ----- 1.381 0.215 -0.402 RESID 5 (S): ----- ----- ----- 1.018 ----- -0.534 RESID 6 (E): ----- -0.531 ----- 0.605 1.008 -0.510 RESID 7 (L): ----- -0.283 ----- -0.173 -0.019 -0.479 RESID 8 (A): ----- -0.461 ----- -0.123 0.688 0.285 RESID 9 (C): ----- -0.242 ----- 2.084 -0.698 -0.383 RESID 10 (I): ----- -0.193 ----- 0.266 0.356 -0.062 RESID 11 (Y): ----- 0.260 ----- -1.089 -0.235 0.973 RESID 12 (S): ----- ----- ----- 0.989 ----- -0.886 RESID 13 (A): ----- -0.285 ----- 0.706 -0.471 0.108 RESID 14 (L): ----- -0.253 ----- 0.270 0.581 0.383 RESID 15 (I): ----- -0.555 ----- 2.844 2.260 -0.812 RESID 16 (L): ----- -0.191 ----- -0.470 -0.697 -0.900 RESID 17 (H): ----- 0.034 ----- 0.446 0.163 0.424 RESID 18 (D): ----- 0.207 ----- 0.432 2.058 -0.306 RESID 19 (D): ----- 0.527 ----- -1.137 1.949 -0.102 RESID 20 (E): ----- -0.262 ----- -0.286 0.013 0.095 RESID 21 (V): ----- -0.217 ----- 1.356 -1.383 -0.336 RESID 22 (T): ----- -0.225 ----- 0.513 -0.094 0.215 RESID 23 (V): ----- -0.652 ----- 1.894 -1.447 0.649 RESID 24 (T): ----- -0.025 ----- -1.385 -0.533 -1.289 RESID 25 (E): ----- -0.287 ----- -0.151 0.362 0.474 RESID 26 (D): ----- 0.004 ----- -0.156 -0.090 -0.120 RESID 27 (K): ----- -0.011 ----- 0.797 2.202 0.183 RESID 28 (I): ----- 0.004 ----- 0.526 0.814 -0.511 RESID 29 (N): ----- 0.032 ----- -0.077 0.666 -0.044 RESID 30 (A): ----- -0.036 ----- 0.227 -0.255 -0.029 RESID 31 (L): ----- 0.036 ----- 1.002 2.251 -0.415 RESID 32 (I): ----- -0.253 ----- 0.892 0.501 -0.523 RESID 33 (K): ----- 0.107 ----- 0.161 0.278 0.033 RESID 34 (A): ----- -0.078 ----- 0.116 0.657 0.168 RESID 35 (A): ----- -0.152 ----- -0.612 0.744 -0.227 RESID 36 (G): ----- ----- ----- 1.141 ----- -0.183 RESID 37 (V): ----- -0.537 ----- 1.149 -1.868 -0.398 RESID 38 (N): ----- -0.107 ----- 0.443 -1.660 -0.155 RESID 39 (V): ----- 0.132 ----- -1.407 -0.411 -0.104 RESID 40 (E): ----- -0.013 ----- 0.687 -1.479 0.043 RESID 41 (P): ----- 0.126 ----- -0.161 0.528 ----- RESID 42 (F): ----- 0.303 ----- -2.380 0.518 -1.067 RESID 43 (W): ----- 0.309 ----- 1.422 0.925 -1.007 RESID 44 (P): ----- 0.194 ----- 0.876 0.632 ----- RESID 45 (G): ----- ----- ----- 0.250 ----- 0.459 RESID 46 (L): ----- -0.115 ----- 1.047 0.432 -0.727 RESID 47 (F): ----- -0.315 ----- -0.216 1.314 -0.239 RESID 48 (A): ----- -0.304 ----- 0.868 -0.190 0.355 RESID 49 (K): ----- -0.065 ----- 0.196 -0.200 -0.148 RESID 50 (A): ----- -0.062 ----- -0.105 0.567 -0.517 RESID 51 (L): ----- 0.394 ----- -0.999 -0.576 -0.410 RESID 52 (A): ----- -0.173 ----- 1.709 -0.653 -0.187 RESID 53 (N): ----- -0.057 ----- -0.354 -1.047 0.015 RESID 54 (V): ----- 0.032 ----- 0.020 1.123 -0.768 RESID 55 (N): ----- 0.055 ----- 0.548 -1.067 0.290 RESID 56 (I): ----- -0.093 ----- -0.637 0.082 ----- RESID 57 (G): ----- ----- ----- 0.189 ----- -0.092 RESID 58 (S): ----- -0.102 ----- 0.180 0.462 0.499 RESID 59 (L): ----- 0.274 ----- -0.975 1.178 0.302 RESID 60 (I): ----- 0.227 ----- -1.111 0.181 -0.025 RESID 61 (C): ----- 0.060 ----- -1.039 -1.169 0.221 RESID 62 (N): ----- 0.301 ----- -1.795 2.201 -0.690 RESID 63 (V): ----- -0.288 ----- 1.256 2.074 0.197 RESID 64 (G): ----- ----- ----- 0.033 ----- 0.943 RESID 65 (A): ----- 0.054 ----- 0.776 1.639 -0.391 RESID 66 (G): ----- ----- ----- 0.079 ----- 0.697 RESID 67 (G): ----- ----- ----- -0.432 ----- 0.472 RESID 68 (P): ----- 0.256 ----- -0.659 2.319 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 59 Average Difference: 0.069 +/- 0.247 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: 0.959 ppm Count: 67 Average Difference: -0.213 +/- 0.942 ppm DATA CS_STAT_INFO CB RMS: 1.126 ppm Count: 59 Average Difference: -0.315 +/- 1.090 ppm DATA CS_STAT_INFO HN RMS: 0.501 ppm Count: 63 Average Difference: 0.120 +/- 0.490 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.330 4.330 4.681 -0.351 RESID 2 (A): CA 52.350 52.350 51.357 0.993 RESID 2 (A): CB 19.353 19.353 21.445 -2.091 RESID 2 (A): H 8.565 8.565 8.336 0.229 RESID 3 (S): HA 4.315 4.315 4.540 -0.225 RESID 3 (S): CA 57.858 57.858 58.344 -0.486 RESID 3 (S): CB 65.589 65.589 63.944 1.645 RESID 3 (S): H 8.196 8.196 8.927 -0.731 RESID 4 (V): HA 3.490 3.490 3.658 -0.168 RESID 4 (V): CA 66.928 66.928 65.793 1.135 RESID 4 (V): CB 31.786 31.786 31.735 0.051 RESID 4 (V): H 8.670 8.670 8.835 -0.165 RESID 5 (S): CA 63.056 63.056 60.990 2.066 RESID 5 (S): H 7.963 7.963 8.293 -0.330 RESID 6 (E): HA 3.024 3.024 3.510 -0.486 RESID 6 (E): CA 59.574 59.574 59.012 0.562 RESID 6 (E): CB 30.277 30.277 29.093 1.184 RESID 6 (E): H 7.202 7.202 8.293 -1.091 RESID 7 (L): HA 3.340 3.340 3.620 -0.280 RESID 7 (L): CA 57.484 57.484 57.664 -0.180 RESID 7 (L): CB 41.451 41.451 41.467 -0.016 RESID 7 (L): H 8.071 8.071 8.484 -0.413 RESID 8 (A): HA 3.629 3.629 4.063 -0.434 RESID 8 (A): CA 54.870 54.870 55.032 -0.162 RESID 8 (A): CB 18.429 18.429 17.651 0.778 RESID 8 (A): H 8.476 8.476 7.985 0.491 RESID 9 (C): HA 3.569 3.569 3.797 -0.228 RESID 9 (C): CA 64.227 64.227 62.215 2.011 RESID 9 (C): CB 25.122 25.122 26.490 -1.368 RESID 9 (C): H 7.128 7.128 7.535 -0.407 RESID 10 (I): HA 3.343 3.343 3.550 -0.207 RESID 10 (I): CA 65.953 65.953 65.747 0.206 RESID 10 (I): CB 37.831 37.831 37.492 0.339 RESID 10 (I): H 7.802 7.802 7.970 -0.168 RESID 11 (Y): HA 4.383 4.383 4.109 0.274 RESID 11 (Y): CA 58.997 58.997 60.142 -1.145 RESID 11 (Y): CB 36.896 36.896 37.021 -0.125 RESID 11 (Y): H 8.691 8.691 7.899 0.792 RESID 12 (S): CA 63.657 63.657 62.559 1.099 RESID 12 (S): H 7.749 7.749 8.239 -0.490 RESID 13 (A): HA 3.837 3.837 3.955 -0.118 RESID 13 (A): CA 55.567 55.567 54.929 0.638 RESID 13 (A): CB 18.090 18.090 18.530 -0.441 RESID 13 (A): H 8.116 8.116 8.034 0.082 RESID 14 (L): HA 3.981 3.981 4.302 -0.321 RESID 14 (L): CA 58.154 58.154 57.809 0.345 RESID 14 (L): CB 41.985 41.985 41.306 0.679 RESID 14 (L): H 8.245 8.245 7.850 0.395 RESID 15 (I): HA 3.106 3.106 3.693 -0.587 RESID 15 (I): CA 66.865 66.865 63.934 2.931 RESID 15 (I): CB 38.665 38.665 36.296 2.369 RESID 15 (I): H 7.743 7.743 8.483 -0.740 RESID 16 (L): HA 3.796 3.796 3.905 -0.109 RESID 16 (L): CA 57.627 57.627 57.723 -0.096 RESID 16 (L): CB 40.625 40.625 41.094 -0.469 RESID 16 (L): H 7.369 7.369 8.113 -0.744 RESID 17 (H): HA 4.450 4.450 4.758 -0.308 RESID 17 (H): CA 58.843 58.843 58.159 0.684 RESID 17 (H): CB 29.851 29.851 29.347 0.504 RESID 17 (H): H 8.851 8.851 7.768 1.083 RESID 18 (D): HA 4.486 4.486 4.454 0.032 RESID 18 (D): CA 56.505 56.505 56.672 -0.167 RESID 18 (D): CB 43.133 43.133 41.206 1.927 RESID 18 (D): H 7.748 7.748 7.924 -0.176 RESID 19 (D): HA 5.135 5.135 4.634 0.501 RESID 19 (D): CA 52.766 52.766 54.220 -1.454 RESID 19 (D): CB 43.836 43.836 42.173 1.663 RESID 19 (D): H 7.459 7.459 7.700 -0.241 RESID 20 (E): HA 3.775 3.775 4.030 -0.255 RESID 20 (E): CA 57.195 57.195 57.465 -0.270 RESID 20 (E): CB 27.248 27.248 27.354 -0.106 RESID 20 (E): H 7.814 7.814 8.065 -0.251 RESID 21 (V): HA 4.147 4.147 4.309 -0.162 RESID 21 (V): CA 61.286 61.286 60.264 1.022 RESID 21 (V): CB 32.893 32.893 33.746 -0.853 RESID 21 (V): H 7.863 7.863 8.066 -0.203 RESID 22 (T): HA 3.984 3.984 4.165 -0.181 RESID 22 (T): CA 63.642 63.642 63.221 0.421 RESID 22 (T): CB 69.167 69.167 69.248 -0.081 RESID 22 (T): H 8.423 8.423 8.274 0.149 RESID 23 (V): HA 3.628 3.628 4.313 -0.685 RESID 23 (V): CA 64.279 64.279 61.496 2.783 RESID 23 (V): CB 30.974 30.974 32.503 -1.529 RESID 23 (V): H 8.926 8.926 8.205 0.721 RESID 24 (T): HA 4.704 4.704 4.673 0.031 RESID 24 (T): CA 58.429 58.429 59.452 -1.023 RESID 24 (T): CB 71.574 71.574 71.861 -0.287 RESID 24 (T): H 6.627 6.627 7.872 -1.245 RESID 25 (E): HA 3.618 3.618 3.926 -0.308 RESID 25 (E): CA 60.140 60.140 60.925 -0.785 RESID 25 (E): CB 30.043 30.043 29.457 0.586 RESID 25 (E): H 9.423 9.423 8.911 0.512 RESID 26 (D): HA 4.425 4.425 4.416 0.009 RESID 26 (D): CA 56.999 56.999 56.798 0.201 RESID 26 (D): CB 40.127 40.127 40.048 0.079 RESID 26 (D): H 8.606 8.606 8.708 -0.102 RESID 27 (K): HA 4.124 4.124 4.141 -0.017 RESID 27 (K): CA 59.523 59.523 58.341 1.182 RESID 27 (K): CB 34.493 34.493 32.323 2.170 RESID 27 (K): H 7.524 7.524 7.292 0.232 RESID 28 (I): HA 3.584 3.584 3.557 0.027 RESID 28 (I): CA 66.355 66.355 65.920 0.435 RESID 28 (I): CB 38.469 38.469 37.603 0.866 RESID 28 (I): H 7.781 7.781 8.338 -0.557 RESID 29 (N): HA 4.392 4.392 4.424 -0.032 RESID 29 (N): CA 56.273 56.273 55.844 0.429 RESID 29 (N): CB 38.367 38.367 38.075 0.292 RESID 29 (N): H 8.362 8.362 8.371 -0.009 RESID 30 (A): HA 4.055 4.055 4.083 -0.028 RESID 30 (A): CA 55.391 55.391 55.233 0.158 RESID 30 (A): CB 18.075 18.075 18.286 -0.211 RESID 30 (A): H 7.862 7.862 7.837 0.025 RESID 31 (L): HA 4.028 4.028 3.986 0.042 RESID 31 (L): CA 58.290 58.290 57.329 0.961 RESID 31 (L): CB 42.837 42.837 40.583 2.254 RESID 31 (L): H 7.476 7.476 7.854 -0.378 RESID 32 (I): HA 3.389 3.389 3.619 -0.230 RESID 32 (I): CA 66.346 66.346 65.603 0.743 RESID 32 (I): CB 38.163 38.163 37.736 0.427 RESID 32 (I): H 8.030 8.030 8.439 -0.409 RESID 33 (K): HA 4.164 4.164 4.075 0.089 RESID 33 (K): CA 58.883 58.883 58.709 0.174 RESID 33 (K): CB 32.184 32.184 32.149 0.035 RESID 33 (K): H 8.254 8.254 8.094 0.160 RESID 34 (A): HA 4.097 4.097 4.156 -0.059 RESID 34 (A): CA 54.687 54.687 54.541 0.145 RESID 34 (A): CB 19.057 19.057 18.346 0.711 RESID 34 (A): H 8.155 8.155 8.132 0.023 RESID 35 (A): HA 4.088 4.088 4.280 -0.192 RESID 35 (A): CA 52.074 52.074 52.675 -0.601 RESID 35 (A): CB 20.459 20.459 19.855 0.604 RESID 35 (A): H 7.916 7.916 8.098 -0.182 RESID 36 (G): CA 45.976 45.976 44.775 1.201 RESID 36 (G): H 7.872 7.872 8.088 -0.216 RESID 37 (V): HA 3.864 3.864 4.356 -0.492 RESID 37 (V): CA 61.471 61.471 60.085 1.386 RESID 37 (V): CB 32.893 32.893 33.658 -0.765 RESID 37 (V): H 7.447 7.447 7.742 -0.295 RESID 38 (N): HA 4.754 4.754 4.842 -0.088 RESID 38 (N): CA 52.725 52.725 52.382 0.343 RESID 38 (N): CB 38.743 38.743 40.865 -2.122 RESID 38 (N): H 8.555 8.555 8.560 -0.005 RESID 39 (V): HA 4.468 4.468 4.302 0.166 RESID 39 (V): CA 59.078 59.078 60.387 -1.309 RESID 39 (V): CB 35.414 35.414 35.793 -0.379 RESID 39 (V): H 7.969 7.969 8.265 -0.296 RESID 40 (E): HA 4.519 4.519 4.524 -0.005 RESID 40 (E): CA 55.350 55.350 55.217 0.133 RESID 40 (E): CB 28.953 28.953 30.223 -1.270 RESID 40 (E): H 8.704 8.704 8.778 -0.074 RESID 41 (P): HA 4.280 4.280 4.238 0.042 RESID 41 (P): CA 65.195 65.195 65.664 -0.469 RESID 41 (P): CB 32.119 32.119 31.609 0.510 RESID 42 (F): HA 4.614 4.614 4.293 0.321 RESID 42 (F): CA 57.209 57.209 59.800 -2.591 RESID 42 (F): CB 38.260 38.260 37.873 0.386 RESID 42 (F): H 6.941 6.941 8.254 -1.313 RESID 43 (W): HA 4.404 4.404 4.005 0.400 RESID 43 (W): CA 62.653 62.653 61.154 1.500 RESID 43 (W): CB 27.410 27.410 26.446 0.964 RESID 43 (W): H 7.206 7.206 8.051 -0.845 RESID 44 (P): HA 4.236 4.236 4.040 0.196 RESID 44 (P): CA 67.323 67.323 66.353 0.970 RESID 44 (P): CB 31.878 31.878 31.212 0.666 RESID 45 (G): CA 47.274 47.274 47.028 0.246 RESID 45 (G): H 8.579 8.579 8.132 0.447 RESID 46 (L): HA 4.121 4.121 4.237 -0.116 RESID 46 (L): CA 58.075 58.075 57.225 0.850 RESID 46 (L): CB 42.339 42.339 41.909 0.430 RESID 46 (L): H 7.720 7.720 8.457 -0.737 RESID 47 (F): HA 3.913 3.913 4.187 -0.274 RESID 47 (F): CA 62.371 62.371 62.693 -0.322 RESID 47 (F): CB 39.798 39.798 38.398 1.400 RESID 47 (F): H 8.779 8.779 9.105 -0.326 RESID 48 (A): HA 3.840 3.840 4.112 -0.272 RESID 48 (A): CA 55.758 55.758 54.607 1.151 RESID 48 (A): CB 18.011 18.011 18.272 -0.261 RESID 48 (A): H 8.536 8.536 8.157 0.379 RESID 49 (K): HA 4.098 4.098 4.041 0.057 RESID 49 (K): CA 59.091 59.091 58.800 0.291 RESID 49 (K): CB 32.550 32.550 32.754 -0.204 RESID 49 (K): H 7.735 7.735 7.852 -0.117 RESID 50 (A): HA 4.105 4.105 4.253 -0.148 RESID 50 (A): CA 54.641 54.641 54.600 0.041 RESID 50 (A): CB 19.265 19.265 18.693 0.572 RESID 50 (A): H 7.790 7.790 8.240 -0.450 RESID 51 (L): HA 4.520 4.520 4.234 0.286 RESID 51 (L): CA 55.148 55.148 55.749 -0.601 RESID 51 (L): CB 41.074 41.074 41.393 -0.319 RESID 51 (L): H 7.871 7.871 8.208 -0.337 RESID 52 (A): HA 4.193 4.193 4.442 -0.249 RESID 52 (A): CA 54.409 54.409 52.824 1.585 RESID 52 (A): CB 18.541 18.541 19.431 -0.890 RESID 52 (A): H 7.206 7.206 7.593 -0.387 RESID 53 (N): HA 4.850 4.850 4.820 0.030 RESID 53 (N): CA 53.296 53.296 53.542 -0.246 RESID 53 (N): CB 40.267 40.267 40.403 -0.136 RESID 53 (N): H 8.152 8.152 8.216 -0.064 RESID 54 (V): HA 4.292 4.292 4.354 -0.062 RESID 54 (V): CA 60.958 60.958 61.311 -0.353 RESID 54 (V): CB 34.465 34.465 32.949 1.516 RESID 54 (V): H 7.537 7.537 8.397 -0.860 RESID 55 (N): HA 4.834 4.834 4.914 -0.080 RESID 55 (N): CA 52.244 52.244 51.619 0.625 RESID 55 (N): CB 39.143 39.143 40.999 -1.856 RESID 55 (N): H 8.256 8.256 8.301 -0.045 RESID 56 (I): HA 3.911 3.911 3.983 -0.072 RESID 56 (I): CA 62.288 62.288 62.977 -0.689 RESID 56 (I): CB 37.993 37.993 38.156 -0.163 RESID 57 (G): CA 46.884 46.884 46.600 0.284 RESID 57 (G): H 8.343 8.343 8.823 -0.480 RESID 58 (S): HA 4.302 4.302 4.395 -0.093 RESID 58 (S): CA 60.511 60.511 60.156 0.355 RESID 58 (S): CB 63.291 63.291 63.222 0.069 RESID 58 (S): H 7.806 7.806 7.892 -0.086 RESID 59 (L): HA 4.210 4.210 4.292 -0.082 RESID 59 (L): CA 56.554 56.554 57.255 -0.702 RESID 59 (L): CB 42.601 42.601 41.741 0.860 RESID 59 (L): H 7.817 7.817 7.580 0.237 RESID 60 (I): HA 4.052 4.052 3.844 0.208 RESID 60 (I): CA 62.493 62.493 63.922 -1.429 RESID 60 (I): CB 38.462 38.462 37.874 0.588 RESID 60 (I): H 7.692 7.692 7.443 0.249 RESID 61 (C): HA 4.399 4.399 4.373 0.026 RESID 61 (C): CA 59.707 59.707 58.295 1.412 RESID 61 (C): CB 27.808 27.808 27.881 -0.073 RESID 61 (C): H 7.919 7.919 7.873 0.046 RESID 62 (N): HA 4.751 4.751 4.619 0.132 RESID 62 (N): CA 53.746 53.746 55.427 -1.681 RESID 62 (N): CB 38.966 38.966 38.830 0.136 RESID 62 (N): H 8.254 8.254 7.852 0.402 RESID 63 (V): HA 4.075 4.075 4.059 0.017 RESID 63 (V): CA 62.868 62.868 62.408 0.460 RESID 63 (V): CB 32.401 32.401 29.641 2.760 RESID 63 (V): H 7.974 7.974 7.884 0.090 RESID 64 (G): CA 45.432 45.432 45.651 -0.219 RESID 64 (G): H 8.434 8.434 8.033 0.401 RESID 65 (A): HA 4.333 4.333 4.726 -0.393 RESID 65 (A): CA 52.527 52.527 51.079 1.448 RESID 65 (A): CB 19.362 19.362 18.002 1.360 RESID 65 (A): H 8.117 8.117 8.502 -0.385 RESID 66 (G): CA 45.293 45.293 45.619 -0.326 RESID 66 (G): H 8.411 8.411 7.788 0.623 RESID 67 (G): CA 44.500 44.500 45.152 -0.652 RESID 67 (G): H 8.072 8.072 8.373 -0.301 RESID 68 (P): HA 4.560 4.560 4.546 0.014 RESID 68 (P): CA 62.795 62.795 62.785 0.010 RESID 68 (P): CB 34.581 34.581 30.353 4.228 N HA C CA CB H RESID 3 (S): ----- -0.225 ----- -0.486 1.645 -0.731 RESID 4 (V): ----- -0.168 ----- 1.135 0.051 -0.165 RESID 5 (S): ----- ----- ----- 2.066 ----- -0.330 RESID 6 (E): ----- -0.486 ----- 0.562 1.184 -1.091 RESID 7 (L): ----- -0.280 ----- -0.180 -0.016 -0.413 RESID 8 (A): ----- -0.434 ----- -0.162 0.778 0.491 RESID 9 (C): ----- -0.228 ----- 2.011 -1.368 -0.407 RESID 10 (I): ----- -0.207 ----- 0.206 0.339 -0.168 RESID 11 (Y): ----- 0.274 ----- -1.145 -0.125 0.792 RESID 12 (S): ----- ----- ----- 1.099 ----- -0.490 RESID 13 (A): ----- -0.118 ----- 0.638 -0.441 0.082 RESID 14 (L): ----- -0.321 ----- 0.345 0.679 0.395 RESID 15 (I): ----- -0.587 ----- 2.931 2.369 -0.740 RESID 16 (L): ----- -0.109 ----- -0.096 -0.469 -0.744 RESID 17 (H): ----- -0.308 ----- 0.684 0.504 1.083 RESID 18 (D): ----- 0.032 ----- -0.167 1.927 -0.176 RESID 19 (D): ----- 0.501 ----- -1.454 1.663 -0.241 RESID 20 (E): ----- -0.255 ----- -0.270 -0.106 -0.251 RESID 21 (V): ----- -0.162 ----- 1.022 -0.853 -0.203 RESID 22 (T): ----- -0.181 ----- 0.421 -0.081 0.149 RESID 23 (V): ----- -0.685 ----- 2.783 -1.529 0.721 RESID 24 (T): ----- 0.031 ----- -1.023 -0.287 -1.245 RESID 25 (E): ----- -0.308 ----- -0.785 0.586 0.512 RESID 26 (D): ----- 0.009 ----- 0.201 0.079 -0.102 RESID 27 (K): ----- -0.017 ----- 1.182 2.170 0.232 RESID 28 (I): ----- 0.027 ----- 0.435 0.866 -0.557 RESID 29 (N): ----- -0.032 ----- 0.429 0.292 -0.009 RESID 30 (A): ----- -0.028 ----- 0.158 -0.211 0.025 RESID 31 (L): ----- 0.042 ----- 0.961 2.254 -0.378 RESID 32 (I): ----- -0.230 ----- 0.743 0.427 -0.409 RESID 33 (K): ----- 0.089 ----- 0.174 0.035 0.160 RESID 34 (A): ----- -0.059 ----- 0.145 0.711 0.023 RESID 35 (A): ----- -0.192 ----- -0.601 0.604 -0.182 RESID 36 (G): ----- ----- ----- 1.201 ----- -0.216 RESID 37 (V): ----- -0.492 ----- 1.386 -0.765 -0.295 RESID 38 (N): ----- -0.088 ----- 0.343 -2.122 -0.005 RESID 39 (V): ----- 0.166 ----- -1.309 -0.379 -0.296 RESID 40 (E): ----- -0.005 ----- 0.133 -1.270 -0.074 RESID 41 (P): ----- 0.042 ----- -0.469 0.510 ----- RESID 42 (F): ----- 0.321 ----- -2.591 0.386 -1.313 RESID 43 (W): ----- 0.400 ----- 1.500 0.964 -0.845 RESID 44 (P): ----- 0.196 ----- 0.970 0.666 ----- RESID 45 (G): ----- ----- ----- 0.246 ----- 0.447 RESID 46 (L): ----- -0.116 ----- 0.850 0.430 -0.737 RESID 47 (F): ----- -0.274 ----- -0.322 1.400 -0.326 RESID 48 (A): ----- -0.272 ----- 1.151 -0.261 0.379 RESID 49 (K): ----- 0.057 ----- 0.291 -0.204 -0.117 RESID 50 (A): ----- -0.148 ----- 0.041 0.572 -0.450 RESID 51 (L): ----- 0.286 ----- -0.601 -0.319 -0.337 RESID 52 (A): ----- -0.249 ----- 1.585 -0.890 -0.387 RESID 53 (N): ----- 0.030 ----- -0.246 -0.136 -0.064 RESID 54 (V): ----- -0.062 ----- -0.353 1.516 -0.860 RESID 55 (N): ----- -0.080 ----- 0.625 -1.856 -0.045 RESID 56 (I): ----- -0.072 ----- -0.689 -0.163 ----- RESID 57 (G): ----- ----- ----- 0.284 ----- -0.480 RESID 58 (S): ----- -0.093 ----- 0.355 0.069 -0.086 RESID 59 (L): ----- -0.082 ----- -0.702 0.860 0.237 RESID 60 (I): ----- 0.208 ----- -1.429 0.588 0.249 RESID 61 (C): ----- 0.026 ----- 1.412 -0.073 0.046 RESID 62 (N): ----- 0.132 ----- -1.681 0.136 0.402 RESID 63 (V): ----- 0.017 ----- 0.460 2.760 0.090 RESID 64 (G): ----- ----- ----- -0.219 ----- 0.401 RESID 65 (A): ----- -0.393 ----- 1.448 1.360 -0.385 RESID 66 (G): ----- ----- ----- -0.326 ----- 0.623 RESID 67 (G): ----- ----- ----- -0.652 ----- -0.301 RESID 68 (P): ----- 0.014 ----- 0.010 4.228 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.249 ppm Count: 59 Average Difference: 0.093 +/- 0.233 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: 1.036 ppm Count: 67 Average Difference: -0.264 +/- 1.010 ppm DATA CS_STAT_INFO CB RMS: 1.207 ppm Count: 59 Average Difference: -0.332 +/- 1.170 ppm DATA CS_STAT_INFO HN RMS: 0.493 ppm Count: 63 Average Difference: 0.141 +/- 0.476 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.330 4.330 4.614 -0.284 RESID 2 (A): CA 52.350 52.350 51.505 0.845 RESID 2 (A): CB 19.353 19.353 19.774 -0.421 RESID 2 (A): H 8.565 8.565 8.323 0.242 RESID 3 (S): HA 4.315 4.315 4.520 -0.205 RESID 3 (S): CA 57.858 57.858 58.193 -0.335 RESID 3 (S): CB 65.589 65.589 64.066 1.523 RESID 3 (S): H 8.196 8.196 8.263 -0.067 RESID 4 (V): HA 3.490 3.490 3.616 -0.126 RESID 4 (V): CA 66.928 66.928 66.143 0.785 RESID 4 (V): CB 31.786 31.786 31.617 0.169 RESID 4 (V): H 8.670 8.670 8.957 -0.287 RESID 5 (S): CA 63.056 63.056 61.821 1.235 RESID 5 (S): H 7.963 7.963 8.209 -0.246 RESID 6 (E): HA 3.024 3.024 3.424 -0.400 RESID 6 (E): CA 59.574 59.574 58.959 0.615 RESID 6 (E): CB 30.277 30.277 29.376 0.901 RESID 6 (E): H 7.202 7.202 7.896 -0.694 RESID 7 (L): HA 3.340 3.340 3.624 -0.284 RESID 7 (L): CA 57.484 57.484 57.608 -0.124 RESID 7 (L): CB 41.451 41.451 41.532 -0.082 RESID 7 (L): H 8.071 8.071 8.382 -0.311 RESID 8 (A): HA 3.629 3.629 4.107 -0.478 RESID 8 (A): CA 54.870 54.870 54.944 -0.074 RESID 8 (A): CB 18.429 18.429 17.780 0.649 RESID 8 (A): H 8.476 8.476 8.076 0.400 RESID 9 (C): HA 3.569 3.569 4.050 -0.481 RESID 9 (C): CA 64.227 64.227 60.846 3.381 RESID 9 (C): CB 25.122 25.122 25.750 -0.628 RESID 9 (C): H 7.128 7.128 7.564 -0.436 RESID 10 (I): HA 3.343 3.343 3.486 -0.143 RESID 10 (I): CA 65.953 65.953 65.681 0.272 RESID 10 (I): CB 37.831 37.831 37.446 0.385 RESID 10 (I): H 7.802 7.802 7.854 -0.052 RESID 11 (Y): HA 4.383 4.383 4.123 0.260 RESID 11 (Y): CA 58.997 58.997 59.745 -0.748 RESID 11 (Y): CB 36.896 36.896 37.374 -0.478 RESID 11 (Y): H 8.691 8.691 7.805 0.886 RESID 12 (S): CA 63.657 63.657 62.102 1.555 RESID 12 (S): H 7.749 7.749 8.502 -0.753 RESID 13 (A): HA 3.837 3.837 4.089 -0.252 RESID 13 (A): CA 55.567 55.567 54.832 0.735 RESID 13 (A): CB 18.090 18.090 18.526 -0.437 RESID 13 (A): H 8.116 8.116 8.014 0.102 RESID 14 (L): HA 3.981 3.981 4.186 -0.205 RESID 14 (L): CA 58.154 58.154 57.902 0.252 RESID 14 (L): CB 41.985 41.985 41.347 0.638 RESID 14 (L): H 8.245 8.245 7.833 0.412 RESID 15 (I): HA 3.106 3.106 3.631 -0.525 RESID 15 (I): CA 66.865 66.865 64.321 2.544 RESID 15 (I): CB 38.665 38.665 36.271 2.394 RESID 15 (I): H 7.743 7.743 8.435 -0.692 RESID 16 (L): HA 3.796 3.796 3.963 -0.167 RESID 16 (L): CA 57.627 57.627 58.216 -0.589 RESID 16 (L): CB 40.625 40.625 41.392 -0.766 RESID 16 (L): H 7.369 7.369 8.337 -0.968 RESID 17 (H): HA 4.450 4.450 4.464 -0.014 RESID 17 (H): CA 58.843 58.843 58.009 0.834 RESID 17 (H): CB 29.851 29.851 29.765 0.087 RESID 17 (H): H 8.851 8.851 8.195 0.656 RESID 18 (D): HA 4.486 4.486 4.291 0.195 RESID 18 (D): CA 56.505 56.505 56.212 0.293 RESID 18 (D): CB 43.133 43.133 41.297 1.836 RESID 18 (D): H 7.748 7.748 7.863 -0.115 RESID 19 (D): HA 5.135 5.135 4.602 0.533 RESID 19 (D): CA 52.766 52.766 54.310 -1.544 RESID 19 (D): CB 43.836 43.836 41.788 2.048 RESID 19 (D): H 7.459 7.459 7.604 -0.145 RESID 20 (E): HA 3.775 3.775 4.031 -0.256 RESID 20 (E): CA 57.195 57.195 57.324 -0.129 RESID 20 (E): CB 27.248 27.248 27.127 0.121 RESID 20 (E): H 7.814 7.814 7.915 -0.101 RESID 21 (V): HA 4.147 4.147 4.365 -0.218 RESID 21 (V): CA 61.286 61.286 60.384 0.902 RESID 21 (V): CB 32.893 32.893 33.845 -0.952 RESID 21 (V): H 7.863 7.863 8.119 -0.256 RESID 22 (T): HA 3.984 3.984 4.153 -0.169 RESID 22 (T): CA 63.642 63.642 63.727 -0.085 RESID 22 (T): CB 69.167 69.167 69.063 0.104 RESID 22 (T): H 8.423 8.423 8.181 0.242 RESID 23 (V): HA 3.628 3.628 4.252 -0.624 RESID 23 (V): CA 64.279 64.279 62.359 1.920 RESID 23 (V): CB 30.974 30.974 32.316 -1.342 RESID 23 (V): H 8.926 8.926 8.270 0.656 RESID 24 (T): HA 4.704 4.704 4.721 -0.017 RESID 24 (T): CA 58.429 58.429 59.765 -1.336 RESID 24 (T): CB 71.574 71.574 72.087 -0.513 RESID 24 (T): H 6.627 6.627 7.952 -1.325 RESID 25 (E): HA 3.618 3.618 3.894 -0.276 RESID 25 (E): CA 60.140 60.140 59.884 0.256 RESID 25 (E): CB 30.043 30.043 29.072 0.971 RESID 25 (E): H 9.423 9.423 8.884 0.539 RESID 26 (D): HA 4.425 4.425 4.399 0.026 RESID 26 (D): CA 56.999 56.999 57.082 -0.083 RESID 26 (D): CB 40.127 40.127 40.606 -0.479 RESID 26 (D): H 8.606 8.606 8.574 0.032 RESID 27 (K): HA 4.124 4.124 4.074 0.050 RESID 27 (K): CA 59.523 59.523 58.851 0.672 RESID 27 (K): CB 34.493 34.493 32.171 2.322 RESID 27 (K): H 7.524 7.524 7.358 0.166 RESID 28 (I): HA 3.584 3.584 3.568 0.016 RESID 28 (I): CA 66.355 66.355 65.727 0.628 RESID 28 (I): CB 38.469 38.469 37.574 0.895 RESID 28 (I): H 7.781 7.781 8.335 -0.554 RESID 29 (N): HA 4.392 4.392 4.380 0.012 RESID 29 (N): CA 56.273 56.273 56.855 -0.582 RESID 29 (N): CB 38.367 38.367 38.479 -0.112 RESID 29 (N): H 8.362 8.362 8.385 -0.023 RESID 30 (A): HA 4.055 4.055 4.119 -0.064 RESID 30 (A): CA 55.391 55.391 55.210 0.181 RESID 30 (A): CB 18.075 18.075 18.323 -0.248 RESID 30 (A): H 7.862 7.862 8.110 -0.248 RESID 31 (L): HA 4.028 4.028 4.043 -0.015 RESID 31 (L): CA 58.290 58.290 57.202 1.088 RESID 31 (L): CB 42.837 42.837 40.687 2.150 RESID 31 (L): H 7.476 7.476 7.897 -0.421 RESID 32 (I): HA 3.389 3.389 3.636 -0.247 RESID 32 (I): CA 66.346 66.346 65.668 0.678 RESID 32 (I): CB 38.163 38.163 37.777 0.386 RESID 32 (I): H 8.030 8.030 8.372 -0.342 RESID 33 (K): HA 4.164 4.164 4.055 0.109 RESID 33 (K): CA 58.883 58.883 58.724 0.159 RESID 33 (K): CB 32.184 32.184 32.097 0.087 RESID 33 (K): H 8.254 8.254 8.205 0.049 RESID 34 (A): HA 4.097 4.097 4.149 -0.052 RESID 34 (A): CA 54.687 54.687 54.517 0.170 RESID 34 (A): CB 19.057 19.057 18.469 0.588 RESID 34 (A): H 8.155 8.155 7.826 0.329 RESID 35 (A): HA 4.088 4.088 4.320 -0.232 RESID 35 (A): CA 52.074 52.074 52.518 -0.444 RESID 35 (A): CB 20.459 20.459 19.921 0.538 RESID 35 (A): H 7.916 7.916 8.145 -0.229 RESID 36 (G): CA 45.976 45.976 44.883 1.093 RESID 36 (G): H 7.872 7.872 8.065 -0.193 RESID 37 (V): HA 3.864 3.864 4.361 -0.497 RESID 37 (V): CA 61.471 61.471 60.126 1.345 RESID 37 (V): CB 32.893 32.893 33.918 -1.025 RESID 37 (V): H 7.447 7.447 7.752 -0.305 RESID 38 (N): HA 4.754 4.754 4.821 -0.067 RESID 38 (N): CA 52.725 52.725 52.365 0.360 RESID 38 (N): CB 38.743 38.743 40.150 -1.407 RESID 38 (N): H 8.555 8.555 8.648 -0.093 RESID 39 (V): HA 4.468 4.468 4.305 0.163 RESID 39 (V): CA 59.078 59.078 60.475 -1.397 RESID 39 (V): CB 35.414 35.414 35.697 -0.283 RESID 39 (V): H 7.969 7.969 8.103 -0.134 RESID 40 (E): HA 4.519 4.519 4.552 -0.033 RESID 40 (E): CA 55.350 55.350 54.606 0.744 RESID 40 (E): CB 28.953 28.953 30.434 -1.481 RESID 40 (E): H 8.704 8.704 8.661 0.043 RESID 41 (P): HA 4.280 4.280 4.168 0.112 RESID 41 (P): CA 65.195 65.195 65.363 -0.168 RESID 41 (P): CB 32.119 32.119 31.609 0.510 RESID 42 (F): HA 4.614 4.614 4.254 0.360 RESID 42 (F): CA 57.209 57.209 59.650 -2.441 RESID 42 (F): CB 38.260 38.260 37.865 0.395 RESID 42 (F): H 6.941 6.941 8.034 -1.093 RESID 43 (W): HA 4.404 4.404 4.089 0.315 RESID 43 (W): CA 62.653 62.653 61.256 1.397 RESID 43 (W): CB 27.410 27.410 26.468 0.942 RESID 43 (W): H 7.206 7.206 8.151 -0.945 RESID 44 (P): HA 4.236 4.236 4.034 0.202 RESID 44 (P): CA 67.323 67.323 66.436 0.887 RESID 44 (P): CB 31.878 31.878 31.239 0.639 RESID 45 (G): CA 47.274 47.274 47.008 0.266 RESID 45 (G): H 8.579 8.579 8.137 0.442 RESID 46 (L): HA 4.121 4.121 4.204 -0.083 RESID 46 (L): CA 58.075 58.075 57.117 0.958 RESID 46 (L): CB 42.339 42.339 41.916 0.423 RESID 46 (L): H 7.720 7.720 8.389 -0.669 RESID 47 (F): HA 3.913 3.913 4.202 -0.289 RESID 47 (F): CA 62.371 62.371 62.637 -0.266 RESID 47 (F): CB 39.798 39.798 38.503 1.295 RESID 47 (F): H 8.779 8.779 8.995 -0.216 RESID 48 (A): HA 3.840 3.840 4.134 -0.294 RESID 48 (A): CA 55.758 55.758 54.931 0.827 RESID 48 (A): CB 18.011 18.011 18.195 -0.184 RESID 48 (A): H 8.536 8.536 8.160 0.376 RESID 49 (K): HA 4.098 4.098 4.158 -0.060 RESID 49 (K): CA 59.091 59.091 58.903 0.188 RESID 49 (K): CB 32.550 32.550 32.715 -0.165 RESID 49 (K): H 7.735 7.735 7.883 -0.148 RESID 50 (A): HA 4.105 4.105 4.257 -0.152 RESID 50 (A): CA 54.641 54.641 54.627 0.014 RESID 50 (A): CB 19.265 19.265 18.780 0.485 RESID 50 (A): H 7.790 7.790 8.059 -0.269 RESID 51 (L): HA 4.520 4.520 4.082 0.438 RESID 51 (L): CA 55.148 55.148 56.082 -0.934 RESID 51 (L): CB 41.074 41.074 41.545 -0.471 RESID 51 (L): H 7.871 7.871 8.315 -0.444 RESID 52 (A): HA 4.193 4.193 4.307 -0.114 RESID 52 (A): CA 54.409 54.409 53.671 0.738 RESID 52 (A): CB 18.541 18.541 19.459 -0.918 RESID 52 (A): H 7.206 7.206 7.722 -0.516 RESID 53 (N): HA 4.850 4.850 4.865 -0.015 RESID 53 (N): CA 53.296 53.296 53.306 -0.010 RESID 53 (N): CB 40.267 40.267 41.091 -0.824 RESID 53 (N): H 8.152 8.152 8.355 -0.203 RESID 54 (V): HA 4.292 4.292 4.153 0.139 RESID 54 (V): CA 60.958 60.958 61.232 -0.274 RESID 54 (V): CB 34.465 34.465 32.888 1.577 RESID 54 (V): H 7.537 7.537 8.328 -0.791 RESID 55 (N): HA 4.834 4.834 4.786 0.048 RESID 55 (N): CA 52.244 52.244 51.039 1.205 RESID 55 (N): CB 39.143 39.143 41.279 -2.136 RESID 55 (N): H 8.256 8.256 8.084 0.172 RESID 56 (I): HA 3.911 3.911 3.938 -0.027 RESID 56 (I): CA 62.288 62.288 62.615 -0.327 RESID 56 (I): CB 37.993 37.993 38.517 -0.524 RESID 57 (G): CA 46.884 46.884 46.621 0.263 RESID 57 (G): H 8.343 8.343 8.782 -0.439 RESID 58 (S): HA 4.302 4.302 4.440 -0.138 RESID 58 (S): CA 60.511 60.511 59.955 0.556 RESID 58 (S): CB 63.291 63.291 63.070 0.221 RESID 58 (S): H 7.806 7.806 7.716 0.090 RESID 59 (L): HA 4.210 4.210 3.906 0.304 RESID 59 (L): CA 56.554 56.554 57.567 -1.013 RESID 59 (L): CB 42.601 42.601 41.548 1.053 RESID 59 (L): H 7.817 7.817 7.420 0.397 RESID 60 (I): HA 4.052 4.052 3.760 0.292 RESID 60 (I): CA 62.493 62.493 64.275 -1.782 RESID 60 (I): CB 38.462 38.462 37.913 0.549 RESID 60 (I): H 7.692 7.692 7.682 0.010 RESID 61 (C): HA 4.399 4.399 4.531 -0.132 RESID 61 (C): CA 59.707 59.707 57.714 1.993 RESID 61 (C): CB 27.808 27.808 26.734 1.074 RESID 61 (C): H 7.919 7.919 7.837 0.082 RESID 62 (N): HA 4.751 4.751 4.599 0.152 RESID 62 (N): CA 53.746 53.746 55.999 -2.253 RESID 62 (N): CB 38.966 38.966 38.070 0.896 RESID 62 (N): H 8.254 8.254 8.157 0.097 RESID 63 (V): HA 4.075 4.075 4.556 -0.481 RESID 63 (V): CA 62.868 62.868 61.605 1.264 RESID 63 (V): CB 32.401 32.401 29.935 2.466 RESID 63 (V): H 7.974 7.974 7.908 0.066 RESID 64 (G): CA 45.432 45.432 45.019 0.413 RESID 64 (G): H 8.434 8.434 8.119 0.315 RESID 65 (A): HA 4.333 4.333 4.380 -0.047 RESID 65 (A): CA 52.527 52.527 52.560 -0.033 RESID 65 (A): CB 19.362 19.362 19.449 -0.087 RESID 65 (A): H 8.117 8.117 7.398 0.719 RESID 66 (G): CA 45.293 45.293 44.301 0.992 RESID 66 (G): H 8.411 8.411 7.853 0.558 RESID 67 (G): CA 44.500 44.500 45.887 -1.387 RESID 67 (G): H 8.072 8.072 8.290 -0.218 RESID 68 (P): HA 4.560 4.560 4.748 -0.188 RESID 68 (P): CA 62.795 62.795 63.001 -0.206 RESID 68 (P): CB 34.581 34.581 30.475 4.106 N HA C CA CB H RESID 3 (S): ----- -0.205 ----- -0.335 1.523 -0.067 RESID 4 (V): ----- -0.126 ----- 0.785 0.169 -0.287 RESID 5 (S): ----- ----- ----- 1.235 ----- -0.246 RESID 6 (E): ----- -0.400 ----- 0.615 0.901 -0.694 RESID 7 (L): ----- -0.284 ----- -0.124 -0.082 -0.311 RESID 8 (A): ----- -0.478 ----- -0.074 0.649 0.400 RESID 9 (C): ----- -0.481 ----- 3.381 -0.628 -0.436 RESID 10 (I): ----- -0.143 ----- 0.272 0.385 -0.052 RESID 11 (Y): ----- 0.260 ----- -0.748 -0.478 0.886 RESID 12 (S): ----- ----- ----- 1.555 ----- -0.753 RESID 13 (A): ----- -0.252 ----- 0.735 -0.437 0.102 RESID 14 (L): ----- -0.205 ----- 0.252 0.638 0.412 RESID 15 (I): ----- -0.525 ----- 2.544 2.394 -0.692 RESID 16 (L): ----- -0.167 ----- -0.589 -0.766 -0.968 RESID 17 (H): ----- -0.014 ----- 0.834 0.087 0.656 RESID 18 (D): ----- 0.195 ----- 0.293 1.836 -0.115 RESID 19 (D): ----- 0.533 ----- -1.544 2.048 -0.145 RESID 20 (E): ----- -0.256 ----- -0.129 0.121 -0.101 RESID 21 (V): ----- -0.218 ----- 0.902 -0.952 -0.256 RESID 22 (T): ----- -0.169 ----- -0.085 0.104 0.242 RESID 23 (V): ----- -0.624 ----- 1.920 -1.342 0.656 RESID 24 (T): ----- -0.017 ----- -1.336 -0.513 -1.325 RESID 25 (E): ----- -0.276 ----- 0.256 0.971 0.539 RESID 26 (D): ----- 0.026 ----- -0.083 -0.479 0.032 RESID 27 (K): ----- 0.050 ----- 0.672 2.322 0.166 RESID 28 (I): ----- 0.016 ----- 0.628 0.895 -0.554 RESID 29 (N): ----- 0.012 ----- -0.582 -0.112 -0.023 RESID 30 (A): ----- -0.064 ----- 0.181 -0.248 -0.248 RESID 31 (L): ----- -0.015 ----- 1.088 2.150 -0.421 RESID 32 (I): ----- -0.247 ----- 0.678 0.386 -0.342 RESID 33 (K): ----- 0.109 ----- 0.159 0.087 0.049 RESID 34 (A): ----- -0.052 ----- 0.170 0.588 0.329 RESID 35 (A): ----- -0.232 ----- -0.444 0.538 -0.229 RESID 36 (G): ----- ----- ----- 1.093 ----- -0.193 RESID 37 (V): ----- -0.497 ----- 1.345 -1.025 -0.305 RESID 38 (N): ----- -0.067 ----- 0.360 -1.407 -0.093 RESID 39 (V): ----- 0.163 ----- -1.397 -0.283 -0.134 RESID 40 (E): ----- -0.033 ----- 0.744 -1.481 0.043 RESID 41 (P): ----- 0.112 ----- -0.168 0.510 ----- RESID 42 (F): ----- 0.360 ----- -2.441 0.395 -1.093 RESID 43 (W): ----- 0.315 ----- 1.397 0.942 -0.945 RESID 44 (P): ----- 0.202 ----- 0.887 0.639 ----- RESID 45 (G): ----- ----- ----- 0.266 ----- 0.442 RESID 46 (L): ----- -0.083 ----- 0.958 0.423 -0.669 RESID 47 (F): ----- -0.289 ----- -0.266 1.295 -0.216 RESID 48 (A): ----- -0.294 ----- 0.827 -0.184 0.376 RESID 49 (K): ----- -0.060 ----- 0.188 -0.165 -0.148 RESID 50 (A): ----- -0.152 ----- 0.014 0.485 -0.269 RESID 51 (L): ----- 0.438 ----- -0.934 -0.471 -0.444 RESID 52 (A): ----- -0.114 ----- 0.738 -0.918 -0.516 RESID 53 (N): ----- -0.015 ----- -0.010 -0.824 -0.203 RESID 54 (V): ----- 0.139 ----- -0.274 1.577 -0.791 RESID 55 (N): ----- 0.048 ----- 1.205 -2.136 0.172 RESID 56 (I): ----- -0.027 ----- -0.327 -0.524 ----- RESID 57 (G): ----- ----- ----- 0.263 ----- -0.439 RESID 58 (S): ----- -0.138 ----- 0.556 0.221 0.090 RESID 59 (L): ----- 0.304 ----- -1.013 1.053 0.397 RESID 60 (I): ----- 0.292 ----- -1.782 0.549 0.010 RESID 61 (C): ----- -0.132 ----- 1.993 1.074 0.082 RESID 62 (N): ----- 0.152 ----- -2.253 0.896 0.097 RESID 63 (V): ----- -0.481 ----- 1.264 2.466 0.066 RESID 64 (G): ----- ----- ----- 0.413 ----- 0.315 RESID 65 (A): ----- -0.047 ----- -0.033 -0.087 0.719 RESID 66 (G): ----- ----- ----- 0.992 ----- 0.558 RESID 67 (G): ----- ----- ----- -1.387 ----- -0.218 RESID 68 (P): ----- -0.188 ----- -0.206 4.106 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 59 Average Difference: 0.078 +/- 0.247 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: 1.061 ppm Count: 67 Average Difference: -0.253 +/- 1.039 ppm DATA CS_STAT_INFO CB RMS: 1.161 ppm Count: 59 Average Difference: -0.330 +/- 1.122 ppm DATA CS_STAT_INFO HN RMS: 0.466 ppm Count: 63 Average Difference: 0.109 +/- 0.457 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.330 4.330 4.693 -0.363 RESID 2 (A): CA 52.350 52.350 51.312 1.038 RESID 2 (A): CB 19.353 19.353 21.095 -1.742 RESID 2 (A): H 8.565 8.565 8.290 0.275 RESID 3 (S): HA 4.315 4.315 4.684 -0.369 RESID 3 (S): CA 57.858 57.858 57.538 0.320 RESID 3 (S): CB 65.589 65.589 64.181 1.408 RESID 3 (S): H 8.196 8.196 8.521 -0.325 RESID 4 (V): HA 3.490 3.490 3.540 -0.050 RESID 4 (V): CA 66.928 66.928 65.885 1.043 RESID 4 (V): CB 31.786 31.786 31.810 -0.024 RESID 4 (V): H 8.670 8.670 8.953 -0.283 RESID 5 (S): CA 63.056 63.056 61.623 1.433 RESID 5 (S): H 7.963 7.963 8.275 -0.312 RESID 6 (E): HA 3.024 3.024 3.355 -0.331 RESID 6 (E): CA 59.574 59.574 59.002 0.572 RESID 6 (E): CB 30.277 30.277 29.107 1.170 RESID 6 (E): H 7.202 7.202 7.470 -0.268 RESID 7 (L): HA 3.340 3.340 3.624 -0.284 RESID 7 (L): CA 57.484 57.484 57.689 -0.205 RESID 7 (L): CB 41.451 41.451 41.491 -0.040 RESID 7 (L): H 8.071 8.071 8.410 -0.339 RESID 8 (A): HA 3.629 3.629 4.090 -0.461 RESID 8 (A): CA 54.870 54.870 55.028 -0.158 RESID 8 (A): CB 18.429 18.429 17.770 0.659 RESID 8 (A): H 8.476 8.476 8.044 0.432 RESID 9 (C): HA 3.569 3.569 3.944 -0.375 RESID 9 (C): CA 64.227 64.227 60.630 3.597 RESID 9 (C): CB 25.122 25.122 25.551 -0.429 RESID 9 (C): H 7.128 7.128 7.519 -0.391 RESID 10 (I): HA 3.343 3.343 3.713 -0.370 RESID 10 (I): CA 65.953 65.953 65.920 0.033 RESID 10 (I): CB 37.831 37.831 37.340 0.491 RESID 10 (I): H 7.802 7.802 8.179 -0.377 RESID 11 (Y): HA 4.383 4.383 4.147 0.236 RESID 11 (Y): CA 58.997 58.997 59.691 -0.693 RESID 11 (Y): CB 36.896 36.896 37.296 -0.400 RESID 11 (Y): H 8.691 8.691 7.912 0.778 RESID 12 (S): CA 63.657 63.657 61.887 1.770 RESID 12 (S): H 7.749 7.749 8.526 -0.777 RESID 13 (A): HA 3.837 3.837 4.006 -0.169 RESID 13 (A): CA 55.567 55.567 54.817 0.750 RESID 13 (A): CB 18.090 18.090 18.560 -0.470 RESID 13 (A): H 8.116 8.116 7.993 0.123 RESID 14 (L): HA 3.981 3.981 4.289 -0.308 RESID 14 (L): CA 58.154 58.154 57.860 0.294 RESID 14 (L): CB 41.985 41.985 41.318 0.667 RESID 14 (L): H 8.245 8.245 7.875 0.370 RESID 15 (I): HA 3.106 3.106 3.656 -0.550 RESID 15 (I): CA 66.865 66.865 64.128 2.737 RESID 15 (I): CB 38.665 38.665 36.308 2.357 RESID 15 (I): H 7.743 7.743 8.536 -0.793 RESID 16 (L): HA 3.796 3.796 3.881 -0.085 RESID 16 (L): CA 57.627 57.627 57.982 -0.355 RESID 16 (L): CB 40.625 40.625 41.142 -0.516 RESID 16 (L): H 7.369 7.369 8.118 -0.749 RESID 17 (H): HA 4.450 4.450 4.471 -0.021 RESID 17 (H): CA 58.843 58.843 58.995 -0.152 RESID 17 (H): CB 29.851 29.851 29.750 0.101 RESID 17 (H): H 8.851 8.851 7.960 0.891 RESID 18 (D): HA 4.486 4.486 4.526 -0.040 RESID 18 (D): CA 56.505 56.505 56.388 0.117 RESID 18 (D): CB 43.133 43.133 41.390 1.743 RESID 18 (D): H 7.748 7.748 7.966 -0.218 RESID 19 (D): HA 5.135 5.135 4.670 0.465 RESID 19 (D): CA 52.766 52.766 53.981 -1.215 RESID 19 (D): CB 43.836 43.836 41.774 2.062 RESID 19 (D): H 7.459 7.459 7.631 -0.172 RESID 20 (E): HA 3.775 3.775 4.007 -0.232 RESID 20 (E): CA 57.195 57.195 57.473 -0.278 RESID 20 (E): CB 27.248 27.248 27.222 0.026 RESID 20 (E): H 7.814 7.814 7.890 -0.076 RESID 21 (V): HA 4.147 4.147 4.340 -0.193 RESID 21 (V): CA 61.286 61.286 59.937 1.349 RESID 21 (V): CB 32.893 32.893 34.260 -1.367 RESID 21 (V): H 7.863 7.863 7.972 -0.109 RESID 22 (T): HA 3.984 3.984 4.176 -0.192 RESID 22 (T): CA 63.642 63.642 63.185 0.456 RESID 22 (T): CB 69.167 69.167 69.164 0.003 RESID 22 (T): H 8.423 8.423 8.223 0.200 RESID 23 (V): HA 3.628 3.628 4.230 -0.602 RESID 23 (V): CA 64.279 64.279 61.980 2.299 RESID 23 (V): CB 30.974 30.974 32.306 -1.331 RESID 23 (V): H 8.926 8.926 8.342 0.584 RESID 24 (T): HA 4.704 4.704 4.672 0.032 RESID 24 (T): CA 58.429 58.429 59.633 -1.204 RESID 24 (T): CB 71.574 71.574 72.219 -0.645 RESID 24 (T): H 6.627 6.627 7.854 -1.227 RESID 25 (E): HA 3.618 3.618 3.924 -0.306 RESID 25 (E): CA 60.140 60.140 60.008 0.132 RESID 25 (E): CB 30.043 30.043 29.609 0.434 RESID 25 (E): H 9.423 9.423 8.961 0.462 RESID 26 (D): HA 4.425 4.425 4.430 -0.005 RESID 26 (D): CA 56.999 56.999 57.424 -0.425 RESID 26 (D): CB 40.127 40.127 40.330 -0.203 RESID 26 (D): H 8.606 8.606 8.581 0.025 RESID 27 (K): HA 4.124 4.124 4.064 0.060 RESID 27 (K): CA 59.523 59.523 59.283 0.240 RESID 27 (K): CB 34.493 34.493 32.284 2.209 RESID 27 (K): H 7.524 7.524 7.629 -0.105 RESID 28 (I): HA 3.584 3.584 3.546 0.038 RESID 28 (I): CA 66.355 66.355 66.016 0.340 RESID 28 (I): CB 38.469 38.469 37.563 0.906 RESID 28 (I): H 7.781 7.781 8.081 -0.300 RESID 29 (N): HA 4.392 4.392 4.377 0.015 RESID 29 (N): CA 56.273 56.273 56.355 -0.082 RESID 29 (N): CB 38.367 38.367 38.168 0.199 RESID 29 (N): H 8.362 8.362 8.319 0.043 RESID 30 (A): HA 4.055 4.055 4.040 0.015 RESID 30 (A): CA 55.391 55.391 55.178 0.213 RESID 30 (A): CB 18.075 18.075 18.318 -0.243 RESID 30 (A): H 7.862 7.862 7.914 -0.052 RESID 31 (L): HA 4.028 4.028 3.983 0.045 RESID 31 (L): CA 58.290 58.290 57.288 1.002 RESID 31 (L): CB 42.837 42.837 40.551 2.286 RESID 31 (L): H 7.476 7.476 8.051 -0.575 RESID 32 (I): HA 3.389 3.389 3.633 -0.244 RESID 32 (I): CA 66.346 66.346 65.457 0.889 RESID 32 (I): CB 38.163 38.163 37.647 0.516 RESID 32 (I): H 8.030 8.030 8.390 -0.360 RESID 33 (K): HA 4.164 4.164 4.087 0.077 RESID 33 (K): CA 58.883 58.883 58.550 0.333 RESID 33 (K): CB 32.184 32.184 31.994 0.190 RESID 33 (K): H 8.254 8.254 8.088 0.166 RESID 34 (A): HA 4.097 4.097 4.174 -0.077 RESID 34 (A): CA 54.687 54.687 54.596 0.091 RESID 34 (A): CB 19.057 19.057 18.414 0.643 RESID 34 (A): H 8.155 8.155 8.263 -0.108 RESID 35 (A): HA 4.088 4.088 4.279 -0.191 RESID 35 (A): CA 52.074 52.074 52.596 -0.522 RESID 35 (A): CB 20.459 20.459 19.779 0.680 RESID 35 (A): H 7.916 7.916 8.097 -0.181 RESID 36 (G): CA 45.976 45.976 44.859 1.117 RESID 36 (G): H 7.872 7.872 8.055 -0.183 RESID 37 (V): HA 3.864 3.864 4.406 -0.542 RESID 37 (V): CA 61.471 61.471 60.383 1.088 RESID 37 (V): CB 32.893 32.893 34.664 -1.771 RESID 37 (V): H 7.447 7.447 7.776 -0.329 RESID 38 (N): HA 4.754 4.754 4.803 -0.049 RESID 38 (N): CA 52.725 52.725 52.588 0.137 RESID 38 (N): CB 38.743 38.743 39.962 -1.219 RESID 38 (N): H 8.555 8.555 8.610 -0.055 RESID 39 (V): HA 4.468 4.468 4.239 0.229 RESID 39 (V): CA 59.078 59.078 60.537 -1.459 RESID 39 (V): CB 35.414 35.414 35.140 0.274 RESID 39 (V): H 7.969 7.969 8.254 -0.285 RESID 40 (E): HA 4.519 4.519 4.508 0.011 RESID 40 (E): CA 55.350 55.350 55.037 0.313 RESID 40 (E): CB 28.953 28.953 30.093 -1.139 RESID 40 (E): H 8.704 8.704 8.679 0.025 RESID 41 (P): HA 4.280 4.280 4.235 0.045 RESID 41 (P): CA 65.195 65.195 65.489 -0.294 RESID 41 (P): CB 32.119 32.119 31.625 0.494 RESID 42 (F): HA 4.614 4.614 4.311 0.303 RESID 42 (F): CA 57.209 57.209 60.088 -2.879 RESID 42 (F): CB 38.260 38.260 37.793 0.467 RESID 42 (F): H 6.941 6.941 8.280 -1.339 RESID 43 (W): HA 4.404 4.404 3.993 0.411 RESID 43 (W): CA 62.653 62.653 61.185 1.468 RESID 43 (W): CB 27.410 27.410 26.339 1.071 RESID 43 (W): H 7.206 7.206 8.004 -0.798 RESID 44 (P): HA 4.236 4.236 4.014 0.222 RESID 44 (P): CA 67.323 67.323 66.479 0.844 RESID 44 (P): CB 31.878 31.878 31.187 0.691 RESID 45 (G): CA 47.274 47.274 47.024 0.250 RESID 45 (G): H 8.579 8.579 8.071 0.508 RESID 46 (L): HA 4.121 4.121 4.204 -0.083 RESID 46 (L): CA 58.075 58.075 57.325 0.750 RESID 46 (L): CB 42.339 42.339 41.960 0.379 RESID 46 (L): H 7.720 7.720 8.427 -0.707 RESID 47 (F): HA 3.913 3.913 4.118 -0.205 RESID 47 (F): CA 62.371 62.371 62.423 -0.052 RESID 47 (F): CB 39.798 39.798 38.427 1.371 RESID 47 (F): H 8.779 8.779 9.126 -0.347 RESID 48 (A): HA 3.840 3.840 4.088 -0.248 RESID 48 (A): CA 55.758 55.758 55.200 0.558 RESID 48 (A): CB 18.011 18.011 18.104 -0.093 RESID 48 (A): H 8.536 8.536 8.379 0.157 RESID 49 (K): HA 4.098 4.098 4.096 0.002 RESID 49 (K): CA 59.091 59.091 58.400 0.691 RESID 49 (K): CB 32.550 32.550 32.259 0.291 RESID 49 (K): H 7.735 7.735 7.958 -0.223 RESID 50 (A): HA 4.105 4.105 4.334 -0.229 RESID 50 (A): CA 54.641 54.641 54.359 0.282 RESID 50 (A): CB 19.265 19.265 19.167 0.098 RESID 50 (A): H 7.790 7.790 7.634 0.156 RESID 51 (L): HA 4.520 4.520 4.366 0.154 RESID 51 (L): CA 55.148 55.148 55.992 -0.844 RESID 51 (L): CB 41.074 41.074 40.331 0.743 RESID 51 (L): H 7.871 7.871 8.672 -0.801 RESID 52 (A): HA 4.193 4.193 4.176 0.017 RESID 52 (A): CA 54.409 54.409 54.173 0.236 RESID 52 (A): CB 18.541 18.541 19.215 -0.674 RESID 52 (A): H 7.206 7.206 7.948 -0.742 RESID 53 (N): HA 4.850 4.850 4.883 -0.033 RESID 53 (N): CA 53.296 53.296 53.429 -0.133 RESID 53 (N): CB 40.267 40.267 40.594 -0.327 RESID 53 (N): H 8.152 8.152 8.411 -0.259 RESID 54 (V): HA 4.292 4.292 4.466 -0.174 RESID 54 (V): CA 60.958 60.958 60.206 0.752 RESID 54 (V): CB 34.465 34.465 33.159 1.306 RESID 54 (V): H 7.537 7.537 8.257 -0.720 RESID 55 (N): HA 4.834 4.834 4.813 0.021 RESID 55 (N): CA 52.244 52.244 51.511 0.733 RESID 55 (N): CB 39.143 39.143 39.284 -0.141 RESID 55 (N): H 8.256 8.256 8.245 0.011 RESID 56 (I): HA 3.911 3.911 4.059 -0.148 RESID 56 (I): CA 62.288 62.288 62.609 -0.321 RESID 56 (I): CB 37.993 37.993 37.932 0.061 RESID 57 (G): CA 46.884 46.884 46.768 0.116 RESID 57 (G): H 8.343 8.343 8.387 -0.044 RESID 58 (S): HA 4.302 4.302 4.394 -0.092 RESID 58 (S): CA 60.511 60.511 59.675 0.836 RESID 58 (S): CB 63.291 63.291 63.066 0.225 RESID 58 (S): H 7.806 7.806 7.602 0.204 RESID 59 (L): HA 4.210 4.210 4.213 -0.003 RESID 59 (L): CA 56.554 56.554 57.070 -0.516 RESID 59 (L): CB 42.601 42.601 41.592 1.009 RESID 59 (L): H 7.817 7.817 7.545 0.272 RESID 60 (I): HA 4.052 4.052 3.843 0.209 RESID 60 (I): CA 62.493 62.493 63.876 -1.383 RESID 60 (I): CB 38.462 38.462 37.766 0.696 RESID 60 (I): H 7.692 7.692 7.384 0.308 RESID 61 (C): HA 4.399 4.399 4.461 -0.062 RESID 61 (C): CA 59.707 59.707 58.474 1.233 RESID 61 (C): CB 27.808 27.808 27.131 0.677 RESID 61 (C): H 7.919 7.919 7.820 0.099 RESID 62 (N): HA 4.751 4.751 4.736 0.015 RESID 62 (N): CA 53.746 53.746 54.862 -1.116 RESID 62 (N): CB 38.966 38.966 39.048 -0.082 RESID 62 (N): H 8.254 8.254 8.126 0.128 RESID 63 (V): HA 4.075 4.075 4.586 -0.511 RESID 63 (V): CA 62.868 62.868 61.080 1.788 RESID 63 (V): CB 32.401 32.401 31.567 0.834 RESID 63 (V): H 7.974 7.974 7.392 0.582 RESID 64 (G): CA 45.432 45.432 45.034 0.398 RESID 64 (G): H 8.434 8.434 7.630 0.804 RESID 65 (A): HA 4.333 4.333 4.091 0.242 RESID 65 (A): CA 52.527 52.527 52.487 0.040 RESID 65 (A): CB 19.362 19.362 17.454 1.908 RESID 65 (A): H 8.117 8.117 8.548 -0.431 RESID 66 (G): CA 45.293 45.293 45.318 -0.025 RESID 66 (G): H 8.411 8.411 8.439 -0.028 RESID 67 (G): CA 44.500 44.500 44.759 -0.259 RESID 67 (G): H 8.072 8.072 7.797 0.275 RESID 68 (P): HA 4.560 4.560 4.384 0.176 RESID 68 (P): CA 62.795 62.795 63.894 -1.099 RESID 68 (P): CB 34.581 34.581 32.126 2.455 N HA C CA CB H RESID 3 (S): ----- -0.369 ----- 0.320 1.408 -0.325 RESID 4 (V): ----- -0.050 ----- 1.043 -0.024 -0.283 RESID 5 (S): ----- ----- ----- 1.433 ----- -0.312 RESID 6 (E): ----- -0.331 ----- 0.572 1.170 -0.268 RESID 7 (L): ----- -0.284 ----- -0.205 -0.040 -0.339 RESID 8 (A): ----- -0.461 ----- -0.158 0.659 0.432 RESID 9 (C): ----- -0.375 ----- 3.597 -0.429 -0.391 RESID 10 (I): ----- -0.370 ----- 0.033 0.491 -0.377 RESID 11 (Y): ----- 0.236 ----- -0.693 -0.400 0.778 RESID 12 (S): ----- ----- ----- 1.770 ----- -0.777 RESID 13 (A): ----- -0.169 ----- 0.750 -0.470 0.123 RESID 14 (L): ----- -0.308 ----- 0.294 0.667 0.370 RESID 15 (I): ----- -0.550 ----- 2.737 2.357 -0.793 RESID 16 (L): ----- -0.085 ----- -0.355 -0.516 -0.749 RESID 17 (H): ----- -0.021 ----- -0.152 0.101 0.891 RESID 18 (D): ----- -0.040 ----- 0.117 1.743 -0.218 RESID 19 (D): ----- 0.465 ----- -1.215 2.062 -0.172 RESID 20 (E): ----- -0.232 ----- -0.278 0.026 -0.076 RESID 21 (V): ----- -0.193 ----- 1.349 -1.367 -0.109 RESID 22 (T): ----- -0.192 ----- 0.456 0.003 0.200 RESID 23 (V): ----- -0.602 ----- 2.299 -1.331 0.584 RESID 24 (T): ----- 0.032 ----- -1.204 -0.645 -1.227 RESID 25 (E): ----- -0.306 ----- 0.132 0.434 0.462 RESID 26 (D): ----- -0.005 ----- -0.425 -0.203 0.025 RESID 27 (K): ----- 0.060 ----- 0.240 2.209 -0.105 RESID 28 (I): ----- 0.038 ----- 0.340 0.906 -0.300 RESID 29 (N): ----- 0.015 ----- -0.082 0.199 0.043 RESID 30 (A): ----- 0.015 ----- 0.213 -0.243 -0.052 RESID 31 (L): ----- 0.045 ----- 1.002 2.286 -0.575 RESID 32 (I): ----- -0.244 ----- 0.889 0.516 -0.360 RESID 33 (K): ----- 0.077 ----- 0.333 0.190 0.166 RESID 34 (A): ----- -0.077 ----- 0.091 0.643 -0.108 RESID 35 (A): ----- -0.191 ----- -0.522 0.680 -0.181 RESID 36 (G): ----- ----- ----- 1.117 ----- -0.183 RESID 37 (V): ----- -0.542 ----- 1.088 -1.771 -0.329 RESID 38 (N): ----- -0.049 ----- 0.137 -1.219 -0.055 RESID 39 (V): ----- 0.229 ----- -1.459 0.274 -0.285 RESID 40 (E): ----- 0.011 ----- 0.313 -1.139 0.025 RESID 41 (P): ----- 0.045 ----- -0.294 0.494 ----- RESID 42 (F): ----- 0.303 ----- -2.879 0.467 -1.339 RESID 43 (W): ----- 0.411 ----- 1.468 1.071 -0.798 RESID 44 (P): ----- 0.222 ----- 0.844 0.691 ----- RESID 45 (G): ----- ----- ----- 0.250 ----- 0.508 RESID 46 (L): ----- -0.083 ----- 0.750 0.379 -0.707 RESID 47 (F): ----- -0.205 ----- -0.052 1.371 -0.347 RESID 48 (A): ----- -0.248 ----- 0.558 -0.093 0.157 RESID 49 (K): ----- 0.002 ----- 0.691 0.291 -0.223 RESID 50 (A): ----- -0.229 ----- 0.282 0.098 0.156 RESID 51 (L): ----- 0.154 ----- -0.844 0.743 -0.801 RESID 52 (A): ----- 0.017 ----- 0.236 -0.674 -0.742 RESID 53 (N): ----- -0.033 ----- -0.133 -0.327 -0.259 RESID 54 (V): ----- -0.174 ----- 0.752 1.306 -0.720 RESID 55 (N): ----- 0.021 ----- 0.733 -0.141 0.011 RESID 56 (I): ----- -0.148 ----- -0.321 0.061 ----- RESID 57 (G): ----- ----- ----- 0.116 ----- -0.044 RESID 58 (S): ----- -0.092 ----- 0.836 0.225 0.204 RESID 59 (L): ----- -0.003 ----- -0.516 1.009 0.272 RESID 60 (I): ----- 0.209 ----- -1.383 0.696 0.308 RESID 61 (C): ----- -0.062 ----- 1.233 0.677 0.099 RESID 62 (N): ----- 0.015 ----- -1.116 -0.082 0.128 RESID 63 (V): ----- -0.511 ----- 1.788 0.834 0.582 RESID 64 (G): ----- ----- ----- 0.398 ----- 0.804 RESID 65 (A): ----- 0.242 ----- 0.040 1.908 -0.431 RESID 66 (G): ----- ----- ----- -0.025 ----- -0.028 RESID 67 (G): ----- ----- ----- -0.259 ----- 0.275 RESID 68 (P): ----- 0.176 ----- -1.099 2.455 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.249 ppm Count: 59 Average Difference: 0.087 +/- 0.235 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: 1.038 ppm Count: 67 Average Difference: -0.284 +/- 1.006 ppm DATA CS_STAT_INFO CB RMS: 1.034 ppm Count: 59 Average Difference: -0.355 +/- 0.980 ppm DATA CS_STAT_INFO HN RMS: 0.473 ppm Count: 63 Average Difference: 0.119 +/- 0.462 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.330 4.330 4.459 -0.129 RESID 2 (A): CA 52.350 52.350 51.548 0.802 RESID 2 (A): CB 19.353 19.353 19.942 -0.589 RESID 2 (A): H 8.565 8.565 8.216 0.349 RESID 3 (S): HA 4.315 4.315 4.523 -0.208 RESID 3 (S): CA 57.858 57.858 58.337 -0.479 RESID 3 (S): CB 65.589 65.589 63.712 1.877 RESID 3 (S): H 8.196 8.196 8.452 -0.256 RESID 4 (V): HA 3.490 3.490 3.541 -0.051 RESID 4 (V): CA 66.928 66.928 65.922 1.006 RESID 4 (V): CB 31.786 31.786 31.690 0.096 RESID 4 (V): H 8.670 8.670 8.890 -0.220 RESID 5 (S): CA 63.056 63.056 60.979 2.077 RESID 5 (S): H 7.963 7.963 8.293 -0.330 RESID 6 (E): HA 3.024 3.024 3.362 -0.338 RESID 6 (E): CA 59.574 59.574 58.908 0.666 RESID 6 (E): CB 30.277 30.277 29.036 1.241 RESID 6 (E): H 7.202 7.202 8.254 -1.052 RESID 7 (L): HA 3.340 3.340 3.635 -0.295 RESID 7 (L): CA 57.484 57.484 57.537 -0.053 RESID 7 (L): CB 41.451 41.451 41.485 -0.034 RESID 7 (L): H 8.071 8.071 8.395 -0.324 RESID 8 (A): HA 3.629 3.629 4.086 -0.457 RESID 8 (A): CA 54.870 54.870 54.906 -0.036 RESID 8 (A): CB 18.429 18.429 17.741 0.688 RESID 8 (A): H 8.476 8.476 8.231 0.245 RESID 9 (C): HA 3.569 3.569 3.779 -0.210 RESID 9 (C): CA 64.227 64.227 62.581 1.646 RESID 9 (C): CB 25.122 25.122 26.312 -1.190 RESID 9 (C): H 7.128 7.128 7.559 -0.431 RESID 10 (I): HA 3.343 3.343 3.639 -0.296 RESID 10 (I): CA 65.953 65.953 65.769 0.184 RESID 10 (I): CB 37.831 37.831 37.493 0.338 RESID 10 (I): H 7.802 7.802 7.925 -0.123 RESID 11 (Y): HA 4.383 4.383 4.130 0.253 RESID 11 (Y): CA 58.997 58.997 60.043 -1.046 RESID 11 (Y): CB 36.896 36.896 37.069 -0.173 RESID 11 (Y): H 8.691 8.691 7.667 1.024 RESID 12 (S): CA 63.657 63.657 62.595 1.062 RESID 12 (S): H 7.749 7.749 8.582 -0.833 RESID 13 (A): HA 3.837 3.837 4.120 -0.283 RESID 13 (A): CA 55.567 55.567 54.860 0.707 RESID 13 (A): CB 18.090 18.090 18.476 -0.386 RESID 13 (A): H 8.116 8.116 8.075 0.041 RESID 14 (L): HA 3.981 3.981 4.222 -0.241 RESID 14 (L): CA 58.154 58.154 57.876 0.279 RESID 14 (L): CB 41.985 41.985 41.423 0.562 RESID 14 (L): H 8.245 8.245 7.884 0.361 RESID 15 (I): HA 3.106 3.106 3.665 -0.559 RESID 15 (I): CA 66.865 66.865 64.277 2.588 RESID 15 (I): CB 38.665 38.665 36.319 2.346 RESID 15 (I): H 7.743 7.743 8.576 -0.833 RESID 16 (L): HA 3.796 3.796 4.012 -0.216 RESID 16 (L): CA 57.627 57.627 57.995 -0.368 RESID 16 (L): CB 40.625 40.625 41.368 -0.743 RESID 16 (L): H 7.369 7.369 8.304 -0.935 RESID 17 (H): HA 4.450 4.450 4.468 -0.018 RESID 17 (H): CA 58.843 58.843 58.021 0.822 RESID 17 (H): CB 29.851 29.851 29.710 0.141 RESID 17 (H): H 8.851 8.851 8.315 0.536 RESID 18 (D): HA 4.486 4.486 4.323 0.163 RESID 18 (D): CA 56.505 56.505 56.261 0.244 RESID 18 (D): CB 43.133 43.133 41.237 1.896 RESID 18 (D): H 7.748 7.748 8.028 -0.280 RESID 19 (D): HA 5.135 5.135 4.595 0.540 RESID 19 (D): CA 52.766 52.766 54.246 -1.480 RESID 19 (D): CB 43.836 43.836 42.108 1.728 RESID 19 (D): H 7.459 7.459 7.584 -0.125 RESID 20 (E): HA 3.775 3.775 4.026 -0.251 RESID 20 (E): CA 57.195 57.195 57.176 0.019 RESID 20 (E): CB 27.248 27.248 27.360 -0.112 RESID 20 (E): H 7.814 7.814 7.951 -0.137 RESID 21 (V): HA 4.147 4.147 4.367 -0.220 RESID 21 (V): CA 61.286 61.286 60.099 1.187 RESID 21 (V): CB 32.893 32.893 34.234 -1.341 RESID 21 (V): H 7.863 7.863 8.086 -0.223 RESID 22 (T): HA 3.984 3.984 4.210 -0.226 RESID 22 (T): CA 63.642 63.642 62.917 0.725 RESID 22 (T): CB 69.167 69.167 69.172 -0.005 RESID 22 (T): H 8.423 8.423 8.256 0.167 RESID 23 (V): HA 3.628 3.628 4.351 -0.723 RESID 23 (V): CA 64.279 64.279 61.330 2.949 RESID 23 (V): CB 30.974 30.974 31.765 -0.791 RESID 23 (V): H 8.926 8.926 8.275 0.651 RESID 24 (T): HA 4.704 4.704 4.710 -0.006 RESID 24 (T): CA 58.429 58.429 59.489 -1.060 RESID 24 (T): CB 71.574 71.574 72.129 -0.555 RESID 24 (T): H 6.627 6.627 7.869 -1.242 RESID 25 (E): HA 3.618 3.618 3.925 -0.307 RESID 25 (E): CA 60.140 60.140 60.282 -0.142 RESID 25 (E): CB 30.043 30.043 29.593 0.450 RESID 25 (E): H 9.423 9.423 8.976 0.447 RESID 26 (D): HA 4.425 4.425 4.398 0.027 RESID 26 (D): CA 56.999 56.999 57.285 -0.286 RESID 26 (D): CB 40.127 40.127 40.167 -0.040 RESID 26 (D): H 8.606 8.606 8.710 -0.104 RESID 27 (K): HA 4.124 4.124 4.154 -0.030 RESID 27 (K): CA 59.523 59.523 58.667 0.856 RESID 27 (K): CB 34.493 34.493 32.331 2.162 RESID 27 (K): H 7.524 7.524 7.425 0.099 RESID 28 (I): HA 3.584 3.584 3.579 0.005 RESID 28 (I): CA 66.355 66.355 65.932 0.423 RESID 28 (I): CB 38.469 38.469 37.542 0.927 RESID 28 (I): H 7.781 7.781 8.300 -0.519 RESID 29 (N): HA 4.392 4.392 4.311 0.081 RESID 29 (N): CA 56.273 56.273 56.338 -0.065 RESID 29 (N): CB 38.367 38.367 38.272 0.095 RESID 29 (N): H 8.362 8.362 8.481 -0.119 RESID 30 (A): HA 4.055 4.055 4.054 0.001 RESID 30 (A): CA 55.391 55.391 55.132 0.259 RESID 30 (A): CB 18.075 18.075 18.311 -0.235 RESID 30 (A): H 7.862 7.862 7.904 -0.042 RESID 31 (L): HA 4.028 4.028 3.974 0.054 RESID 31 (L): CA 58.290 58.290 57.320 0.970 RESID 31 (L): CB 42.837 42.837 40.599 2.238 RESID 31 (L): H 7.476 7.476 7.904 -0.428 RESID 32 (I): HA 3.389 3.389 3.622 -0.233 RESID 32 (I): CA 66.346 66.346 65.495 0.852 RESID 32 (I): CB 38.163 38.163 37.637 0.526 RESID 32 (I): H 8.030 8.030 8.549 -0.519 RESID 33 (K): HA 4.164 4.164 4.143 0.021 RESID 33 (K): CA 58.883 58.883 58.264 0.619 RESID 33 (K): CB 32.184 32.184 31.905 0.279 RESID 33 (K): H 8.254 8.254 8.049 0.205 RESID 34 (A): HA 4.097 4.097 4.212 -0.115 RESID 34 (A): CA 54.687 54.687 54.509 0.178 RESID 34 (A): CB 19.057 19.057 18.405 0.652 RESID 34 (A): H 8.155 8.155 8.076 0.079 RESID 35 (A): HA 4.088 4.088 4.263 -0.175 RESID 35 (A): CA 52.074 52.074 52.712 -0.638 RESID 35 (A): CB 20.459 20.459 19.754 0.705 RESID 35 (A): H 7.916 7.916 8.121 -0.205 RESID 36 (G): CA 45.976 45.976 44.854 1.122 RESID 36 (G): H 7.872 7.872 8.115 -0.243 RESID 37 (V): HA 3.864 3.864 4.338 -0.474 RESID 37 (V): CA 61.471 61.471 60.115 1.356 RESID 37 (V): CB 32.893 32.893 33.518 -0.625 RESID 37 (V): H 7.447 7.447 7.692 -0.245 RESID 38 (N): HA 4.754 4.754 4.798 -0.044 RESID 38 (N): CA 52.725 52.725 52.006 0.719 RESID 38 (N): CB 38.743 38.743 40.074 -1.331 RESID 38 (N): H 8.555 8.555 8.609 -0.054 RESID 39 (V): HA 4.468 4.468 4.264 0.204 RESID 39 (V): CA 59.078 59.078 60.229 -1.151 RESID 39 (V): CB 35.414 35.414 34.663 0.751 RESID 39 (V): H 7.969 7.969 7.928 0.041 RESID 40 (E): HA 4.519 4.519 4.624 -0.105 RESID 40 (E): CA 55.350 55.350 54.494 0.856 RESID 40 (E): CB 28.953 28.953 30.466 -1.513 RESID 40 (E): H 8.704 8.704 8.729 -0.025 RESID 41 (P): HA 4.280 4.280 4.155 0.125 RESID 41 (P): CA 65.195 65.195 65.403 -0.208 RESID 41 (P): CB 32.119 32.119 31.634 0.485 RESID 42 (F): HA 4.614 4.614 4.239 0.375 RESID 42 (F): CA 57.209 57.209 59.843 -2.635 RESID 42 (F): CB 38.260 38.260 37.634 0.626 RESID 42 (F): H 6.941 6.941 7.994 -1.053 RESID 43 (W): HA 4.404 4.404 4.065 0.339 RESID 43 (W): CA 62.653 62.653 61.350 1.303 RESID 43 (W): CB 27.410 27.410 26.380 1.030 RESID 43 (W): H 7.206 7.206 8.161 -0.955 RESID 44 (P): HA 4.236 4.236 4.031 0.205 RESID 44 (P): CA 67.323 67.323 66.462 0.861 RESID 44 (P): CB 31.878 31.878 31.221 0.657 RESID 45 (G): CA 47.274 47.274 47.014 0.260 RESID 45 (G): H 8.579 8.579 8.133 0.446 RESID 46 (L): HA 4.121 4.121 4.234 -0.113 RESID 46 (L): CA 58.075 58.075 57.180 0.895 RESID 46 (L): CB 42.339 42.339 41.927 0.412 RESID 46 (L): H 7.720 7.720 8.295 -0.575 RESID 47 (F): HA 3.913 3.913 4.130 -0.217 RESID 47 (F): CA 62.371 62.371 62.488 -0.117 RESID 47 (F): CB 39.798 39.798 38.495 1.302 RESID 47 (F): H 8.779 8.779 9.122 -0.343 RESID 48 (A): HA 3.840 3.840 4.100 -0.260 RESID 48 (A): CA 55.758 55.758 55.260 0.498 RESID 48 (A): CB 18.011 18.011 18.146 -0.135 RESID 48 (A): H 8.536 8.536 8.299 0.237 RESID 49 (K): HA 4.098 4.098 4.145 -0.047 RESID 49 (K): CA 59.091 59.091 58.370 0.721 RESID 49 (K): CB 32.550 32.550 32.411 0.139 RESID 49 (K): H 7.735 7.735 7.872 -0.137 RESID 50 (A): HA 4.105 4.105 4.326 -0.221 RESID 50 (A): CA 54.641 54.641 54.465 0.176 RESID 50 (A): CB 19.265 19.265 19.275 -0.010 RESID 50 (A): H 7.790 7.790 7.948 -0.158 RESID 51 (L): HA 4.520 4.520 4.142 0.378 RESID 51 (L): CA 55.148 55.148 56.599 -1.451 RESID 51 (L): CB 41.074 41.074 41.920 -0.846 RESID 51 (L): H 7.871 7.871 8.428 -0.557 RESID 52 (A): HA 4.193 4.193 4.236 -0.043 RESID 52 (A): CA 54.409 54.409 53.748 0.661 RESID 52 (A): CB 18.541 18.541 18.866 -0.326 RESID 52 (A): H 7.206 7.206 8.117 -0.911 RESID 53 (N): HA 4.850 4.850 4.852 -0.002 RESID 53 (N): CA 53.296 53.296 53.639 -0.343 RESID 53 (N): CB 40.267 40.267 41.069 -0.802 RESID 53 (N): H 8.152 8.152 8.345 -0.193 RESID 54 (V): HA 4.292 4.292 4.439 -0.147 RESID 54 (V): CA 60.958 60.958 60.143 0.815 RESID 54 (V): CB 34.465 34.465 33.230 1.235 RESID 54 (V): H 7.537 7.537 8.219 -0.682 RESID 55 (N): HA 4.834 4.834 4.728 0.106 RESID 55 (N): CA 52.244 52.244 51.580 0.664 RESID 55 (N): CB 39.143 39.143 40.715 -1.572 RESID 55 (N): H 8.256 8.256 8.023 0.233 RESID 56 (I): HA 3.911 3.911 3.874 0.037 RESID 56 (I): CA 62.288 62.288 62.732 -0.444 RESID 56 (I): CB 37.993 37.993 38.051 -0.058 RESID 57 (G): CA 46.884 46.884 46.582 0.302 RESID 57 (G): H 8.343 8.343 8.360 -0.017 RESID 58 (S): HA 4.302 4.302 4.421 -0.119 RESID 58 (S): CA 60.511 60.511 59.175 1.337 RESID 58 (S): CB 63.291 63.291 63.341 -0.050 RESID 58 (S): H 7.806 7.806 7.661 0.145 RESID 59 (L): HA 4.210 4.210 4.196 0.014 RESID 59 (L): CA 56.554 56.554 57.304 -0.750 RESID 59 (L): CB 42.601 42.601 41.690 0.911 RESID 59 (L): H 7.817 7.817 7.458 0.359 RESID 60 (I): HA 4.052 4.052 3.807 0.245 RESID 60 (I): CA 62.493 62.493 63.675 -1.182 RESID 60 (I): CB 38.462 38.462 37.768 0.694 RESID 60 (I): H 7.692 7.692 7.588 0.104 RESID 61 (C): HA 4.399 4.399 4.439 -0.040 RESID 61 (C): CA 59.707 59.707 58.023 1.685 RESID 61 (C): CB 27.808 27.808 27.686 0.122 RESID 61 (C): H 7.919 7.919 7.780 0.139 RESID 62 (N): HA 4.751 4.751 4.590 0.161 RESID 62 (N): CA 53.746 53.746 55.712 -1.966 RESID 62 (N): CB 38.966 38.966 38.828 0.138 RESID 62 (N): H 8.254 8.254 7.841 0.413 RESID 63 (V): HA 4.075 4.075 4.457 -0.382 RESID 63 (V): CA 62.868 62.868 61.991 0.877 RESID 63 (V): CB 32.401 32.401 30.710 1.691 RESID 63 (V): H 7.974 7.974 7.671 0.303 RESID 64 (G): CA 45.432 45.432 46.242 -0.810 RESID 64 (G): H 8.434 8.434 7.771 0.663 RESID 65 (A): HA 4.333 4.333 4.689 -0.356 RESID 65 (A): CA 52.527 52.527 51.806 0.721 RESID 65 (A): CB 19.362 19.362 19.295 0.067 RESID 65 (A): H 8.117 8.117 8.416 -0.299 RESID 66 (G): CA 45.293 45.293 44.966 0.327 RESID 66 (G): H 8.411 8.411 8.301 0.110 RESID 67 (G): CA 44.500 44.500 44.245 0.255 RESID 67 (G): H 8.072 8.072 7.435 0.637 RESID 68 (P): HA 4.560 4.560 4.595 -0.035 RESID 68 (P): CA 62.795 62.795 62.544 0.251 RESID 68 (P): CB 34.581 34.581 32.336 2.245 N HA C CA CB H RESID 3 (S): ----- -0.208 ----- -0.479 1.877 -0.256 RESID 4 (V): ----- -0.051 ----- 1.006 0.096 -0.220 RESID 5 (S): ----- ----- ----- 2.077 ----- -0.330 RESID 6 (E): ----- -0.338 ----- 0.666 1.241 -1.052 RESID 7 (L): ----- -0.295 ----- -0.053 -0.034 -0.324 RESID 8 (A): ----- -0.457 ----- -0.036 0.688 0.245 RESID 9 (C): ----- -0.210 ----- 1.646 -1.190 -0.431 RESID 10 (I): ----- -0.296 ----- 0.184 0.338 -0.123 RESID 11 (Y): ----- 0.253 ----- -1.046 -0.173 1.024 RESID 12 (S): ----- ----- ----- 1.062 ----- -0.833 RESID 13 (A): ----- -0.283 ----- 0.707 -0.386 0.041 RESID 14 (L): ----- -0.241 ----- 0.279 0.562 0.361 RESID 15 (I): ----- -0.559 ----- 2.588 2.346 -0.833 RESID 16 (L): ----- -0.216 ----- -0.368 -0.743 -0.935 RESID 17 (H): ----- -0.018 ----- 0.822 0.141 0.536 RESID 18 (D): ----- 0.163 ----- 0.244 1.896 -0.280 RESID 19 (D): ----- 0.540 ----- -1.480 1.728 -0.125 RESID 20 (E): ----- -0.251 ----- 0.019 -0.112 -0.137 RESID 21 (V): ----- -0.220 ----- 1.187 -1.341 -0.223 RESID 22 (T): ----- -0.226 ----- 0.725 -0.005 0.167 RESID 23 (V): ----- -0.723 ----- 2.949 -0.791 0.651 RESID 24 (T): ----- -0.006 ----- -1.060 -0.555 -1.242 RESID 25 (E): ----- -0.307 ----- -0.142 0.450 0.447 RESID 26 (D): ----- 0.027 ----- -0.286 -0.040 -0.104 RESID 27 (K): ----- -0.030 ----- 0.856 2.162 0.099 RESID 28 (I): ----- 0.005 ----- 0.423 0.927 -0.519 RESID 29 (N): ----- 0.081 ----- -0.065 0.095 -0.119 RESID 30 (A): ----- 0.001 ----- 0.259 -0.235 -0.042 RESID 31 (L): ----- 0.054 ----- 0.970 2.238 -0.428 RESID 32 (I): ----- -0.233 ----- 0.852 0.526 -0.519 RESID 33 (K): ----- 0.021 ----- 0.619 0.279 0.205 RESID 34 (A): ----- -0.115 ----- 0.178 0.652 0.079 RESID 35 (A): ----- -0.175 ----- -0.638 0.705 -0.205 RESID 36 (G): ----- ----- ----- 1.122 ----- -0.243 RESID 37 (V): ----- -0.474 ----- 1.356 -0.625 -0.245 RESID 38 (N): ----- -0.044 ----- 0.719 -1.331 -0.054 RESID 39 (V): ----- 0.204 ----- -1.151 0.751 0.041 RESID 40 (E): ----- -0.105 ----- 0.856 -1.513 -0.025 RESID 41 (P): ----- 0.125 ----- -0.208 0.485 ----- RESID 42 (F): ----- 0.375 ----- -2.635 0.626 -1.053 RESID 43 (W): ----- 0.339 ----- 1.303 1.030 -0.955 RESID 44 (P): ----- 0.205 ----- 0.861 0.657 ----- RESID 45 (G): ----- ----- ----- 0.260 ----- 0.446 RESID 46 (L): ----- -0.113 ----- 0.895 0.412 -0.575 RESID 47 (F): ----- -0.217 ----- -0.117 1.302 -0.343 RESID 48 (A): ----- -0.260 ----- 0.498 -0.135 0.237 RESID 49 (K): ----- -0.047 ----- 0.721 0.139 -0.137 RESID 50 (A): ----- -0.221 ----- 0.176 -0.010 -0.158 RESID 51 (L): ----- 0.378 ----- -1.451 -0.846 -0.557 RESID 52 (A): ----- -0.043 ----- 0.661 -0.326 -0.911 RESID 53 (N): ----- -0.002 ----- -0.343 -0.802 -0.193 RESID 54 (V): ----- -0.147 ----- 0.815 1.235 -0.682 RESID 55 (N): ----- 0.106 ----- 0.664 -1.572 0.233 RESID 56 (I): ----- 0.037 ----- -0.444 -0.058 ----- RESID 57 (G): ----- ----- ----- 0.302 ----- -0.017 RESID 58 (S): ----- -0.119 ----- 1.337 -0.050 0.145 RESID 59 (L): ----- 0.014 ----- -0.750 0.911 0.359 RESID 60 (I): ----- 0.245 ----- -1.182 0.694 0.104 RESID 61 (C): ----- -0.040 ----- 1.685 0.122 0.139 RESID 62 (N): ----- 0.161 ----- -1.966 0.138 0.413 RESID 63 (V): ----- -0.382 ----- 0.877 1.691 0.303 RESID 64 (G): ----- ----- ----- -0.810 ----- 0.663 RESID 65 (A): ----- -0.356 ----- 0.721 0.067 -0.299 RESID 66 (G): ----- ----- ----- 0.327 ----- 0.110 RESID 67 (G): ----- ----- ----- 0.255 ----- 0.637 RESID 68 (P): ----- -0.035 ----- 0.251 2.245 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.250 ppm Count: 59 Average Difference: 0.082 +/- 0.239 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: 1.028 ppm Count: 67 Average Difference: -0.314 +/- 0.986 ppm DATA CS_STAT_INFO CB RMS: 1.001 ppm Count: 59 Average Difference: -0.305 +/- 0.962 ppm DATA CS_STAT_INFO HN RMS: 0.484 ppm Count: 63 Average Difference: 0.122 +/- 0.472 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.330 4.330 4.474 -0.144 RESID 2 (A): CA 52.350 52.350 51.792 0.558 RESID 2 (A): CB 19.353 19.353 19.651 -0.298 RESID 2 (A): H 8.565 8.565 8.392 0.173 RESID 3 (S): HA 4.315 4.315 4.445 -0.130 RESID 3 (S): CA 57.858 57.858 57.854 0.004 RESID 3 (S): CB 65.589 65.589 63.922 1.667 RESID 3 (S): H 8.196 8.196 8.410 -0.214 RESID 4 (V): HA 3.490 3.490 3.660 -0.170 RESID 4 (V): CA 66.928 66.928 65.941 0.987 RESID 4 (V): CB 31.786 31.786 31.708 0.078 RESID 4 (V): H 8.670 8.670 8.840 -0.170 RESID 5 (S): CA 63.056 63.056 61.476 1.580 RESID 5 (S): H 7.963 7.963 8.262 -0.299 RESID 6 (E): HA 3.024 3.024 3.452 -0.428 RESID 6 (E): CA 59.574 59.574 59.607 -0.033 RESID 6 (E): CB 30.277 30.277 28.721 1.556 RESID 6 (E): H 7.202 7.202 8.363 -1.161 RESID 7 (L): HA 3.340 3.340 3.614 -0.274 RESID 7 (L): CA 57.484 57.484 57.756 -0.272 RESID 7 (L): CB 41.451 41.451 41.493 -0.042 RESID 7 (L): H 8.071 8.071 8.256 -0.185 RESID 8 (A): HA 3.629 3.629 4.112 -0.483 RESID 8 (A): CA 54.870 54.870 54.917 -0.047 RESID 8 (A): CB 18.429 18.429 17.794 0.635 RESID 8 (A): H 8.476 8.476 8.052 0.424 RESID 9 (C): HA 3.569 3.569 4.073 -0.504 RESID 9 (C): CA 64.227 64.227 60.919 3.308 RESID 9 (C): CB 25.122 25.122 25.701 -0.579 RESID 9 (C): H 7.128 7.128 7.575 -0.447 RESID 10 (I): HA 3.343 3.343 3.668 -0.325 RESID 10 (I): CA 65.953 65.953 65.860 0.093 RESID 10 (I): CB 37.831 37.831 37.410 0.421 RESID 10 (I): H 7.802 7.802 8.164 -0.362 RESID 11 (Y): HA 4.383 4.383 4.128 0.255 RESID 11 (Y): CA 58.997 58.997 59.775 -0.778 RESID 11 (Y): CB 36.896 36.896 37.407 -0.511 RESID 11 (Y): H 8.691 8.691 7.722 0.969 RESID 12 (S): CA 63.657 63.657 62.168 1.489 RESID 12 (S): H 7.749 7.749 8.604 -0.855 RESID 13 (A): HA 3.837 3.837 3.900 -0.063 RESID 13 (A): CA 55.567 55.567 54.682 0.885 RESID 13 (A): CB 18.090 18.090 18.420 -0.330 RESID 13 (A): H 8.116 8.116 7.994 0.122 RESID 14 (L): HA 3.981 3.981 4.150 -0.169 RESID 14 (L): CA 58.154 58.154 57.714 0.440 RESID 14 (L): CB 41.985 41.985 41.218 0.767 RESID 14 (L): H 8.245 8.245 7.846 0.399 RESID 15 (I): HA 3.106 3.106 3.610 -0.504 RESID 15 (I): CA 66.865 66.865 64.314 2.551 RESID 15 (I): CB 38.665 38.665 36.220 2.445 RESID 15 (I): H 7.743 7.743 8.528 -0.785 RESID 16 (L): HA 3.796 3.796 3.887 -0.091 RESID 16 (L): CA 57.627 57.627 58.034 -0.407 RESID 16 (L): CB 40.625 40.625 41.121 -0.496 RESID 16 (L): H 7.369 7.369 8.132 -0.763 RESID 17 (H): HA 4.450 4.450 4.584 -0.134 RESID 17 (H): CA 58.843 58.843 57.623 1.220 RESID 17 (H): CB 29.851 29.851 29.636 0.215 RESID 17 (H): H 8.851 8.851 7.726 1.125 RESID 18 (D): HA 4.486 4.486 4.583 -0.097 RESID 18 (D): CA 56.505 56.505 56.061 0.444 RESID 18 (D): CB 43.133 43.133 41.402 1.731 RESID 18 (D): H 7.748 7.748 7.907 -0.159 RESID 19 (D): HA 5.135 5.135 4.645 0.490 RESID 19 (D): CA 52.766 52.766 54.345 -1.579 RESID 19 (D): CB 43.836 43.836 41.758 2.078 RESID 19 (D): H 7.459 7.459 7.660 -0.201 RESID 20 (E): HA 3.775 3.775 4.098 -0.323 RESID 20 (E): CA 57.195 57.195 57.520 -0.325 RESID 20 (E): CB 27.248 27.248 27.217 0.031 RESID 20 (E): H 7.814 7.814 7.838 -0.024 RESID 21 (V): HA 4.147 4.147 4.399 -0.252 RESID 21 (V): CA 61.286 61.286 59.968 1.318 RESID 21 (V): CB 32.893 32.893 34.571 -1.678 RESID 21 (V): H 7.863 7.863 8.186 -0.323 RESID 22 (T): HA 3.984 3.984 4.239 -0.255 RESID 22 (T): CA 63.642 63.642 63.054 0.588 RESID 22 (T): CB 69.167 69.167 69.281 -0.114 RESID 22 (T): H 8.423 8.423 8.314 0.109 RESID 23 (V): HA 3.628 3.628 4.238 -0.610 RESID 23 (V): CA 64.279 64.279 61.730 2.549 RESID 23 (V): CB 30.974 30.974 32.031 -1.057 RESID 23 (V): H 8.926 8.926 8.435 0.491 RESID 24 (T): HA 4.704 4.704 4.676 0.028 RESID 24 (T): CA 58.429 58.429 59.670 -1.242 RESID 24 (T): CB 71.574 71.574 72.320 -0.746 RESID 24 (T): H 6.627 6.627 7.835 -1.208 RESID 25 (E): HA 3.618 3.618 3.895 -0.277 RESID 25 (E): CA 60.140 60.140 60.252 -0.112 RESID 25 (E): CB 30.043 30.043 29.794 0.249 RESID 25 (E): H 9.423 9.423 9.001 0.422 RESID 26 (D): HA 4.425 4.425 4.418 0.007 RESID 26 (D): CA 56.999 56.999 56.893 0.106 RESID 26 (D): CB 40.127 40.127 40.102 0.025 RESID 26 (D): H 8.606 8.606 8.724 -0.118 RESID 27 (K): HA 4.124 4.124 4.154 -0.030 RESID 27 (K): CA 59.523 59.523 58.365 1.158 RESID 27 (K): CB 34.493 34.493 32.341 2.152 RESID 27 (K): H 7.524 7.524 7.265 0.259 RESID 28 (I): HA 3.584 3.584 3.543 0.041 RESID 28 (I): CA 66.355 66.355 65.963 0.392 RESID 28 (I): CB 38.469 38.469 37.644 0.825 RESID 28 (I): H 7.781 7.781 8.312 -0.531 RESID 29 (N): HA 4.392 4.392 4.310 0.082 RESID 29 (N): CA 56.273 56.273 56.566 -0.293 RESID 29 (N): CB 38.367 38.367 37.918 0.449 RESID 29 (N): H 8.362 8.362 8.354 0.008 RESID 30 (A): HA 4.055 4.055 4.052 0.003 RESID 30 (A): CA 55.391 55.391 55.183 0.208 RESID 30 (A): CB 18.075 18.075 18.322 -0.247 RESID 30 (A): H 7.862 7.862 7.931 -0.069 RESID 31 (L): HA 4.028 4.028 3.986 0.042 RESID 31 (L): CA 58.290 58.290 57.315 0.975 RESID 31 (L): CB 42.837 42.837 40.604 2.233 RESID 31 (L): H 7.476 7.476 7.909 -0.433 RESID 32 (I): HA 3.389 3.389 3.644 -0.255 RESID 32 (I): CA 66.346 66.346 65.691 0.655 RESID 32 (I): CB 38.163 38.163 37.754 0.409 RESID 32 (I): H 8.030 8.030 8.641 -0.611 RESID 33 (K): HA 4.164 4.164 4.126 0.038 RESID 33 (K): CA 58.883 58.883 58.466 0.417 RESID 33 (K): CB 32.184 32.184 31.796 0.388 RESID 33 (K): H 8.254 8.254 8.274 -0.020 RESID 34 (A): HA 4.097 4.097 4.221 -0.124 RESID 34 (A): CA 54.687 54.687 54.508 0.179 RESID 34 (A): CB 19.057 19.057 18.500 0.557 RESID 34 (A): H 8.155 8.155 7.863 0.292 RESID 35 (A): HA 4.088 4.088 4.277 -0.189 RESID 35 (A): CA 52.074 52.074 52.710 -0.636 RESID 35 (A): CB 20.459 20.459 19.857 0.602 RESID 35 (A): H 7.916 7.916 8.140 -0.224 RESID 36 (G): CA 45.976 45.976 44.794 1.182 RESID 36 (G): H 7.872 7.872 8.241 -0.369 RESID 37 (V): HA 3.864 3.864 4.372 -0.508 RESID 37 (V): CA 61.471 61.471 60.170 1.301 RESID 37 (V): CB 32.893 32.893 33.852 -0.959 RESID 37 (V): H 7.447 7.447 7.748 -0.301 RESID 38 (N): HA 4.754 4.754 4.867 -0.113 RESID 38 (N): CA 52.725 52.725 51.800 0.925 RESID 38 (N): CB 38.743 38.743 41.143 -2.400 RESID 38 (N): H 8.555 8.555 8.616 -0.061 RESID 39 (V): HA 4.468 4.468 4.292 0.176 RESID 39 (V): CA 59.078 59.078 60.613 -1.535 RESID 39 (V): CB 35.414 35.414 35.261 0.153 RESID 39 (V): H 7.969 7.969 8.387 -0.418 RESID 40 (E): HA 4.519 4.519 4.503 0.016 RESID 40 (E): CA 55.350 55.350 54.118 1.232 RESID 40 (E): CB 28.953 28.953 30.351 -1.398 RESID 40 (E): H 8.704 8.704 8.773 -0.069 RESID 41 (P): HA 4.280 4.280 4.205 0.075 RESID 41 (P): CA 65.195 65.195 65.473 -0.278 RESID 41 (P): CB 32.119 32.119 31.662 0.457 RESID 42 (F): HA 4.614 4.614 4.289 0.325 RESID 42 (F): CA 57.209 57.209 60.207 -2.998 RESID 42 (F): CB 38.260 38.260 37.872 0.388 RESID 42 (F): H 6.941 6.941 8.215 -1.274 RESID 43 (W): HA 4.404 4.404 4.011 0.393 RESID 43 (W): CA 62.653 62.653 61.207 1.446 RESID 43 (W): CB 27.410 27.410 26.289 1.121 RESID 43 (W): H 7.206 7.206 8.094 -0.888 RESID 44 (P): HA 4.236 4.236 4.006 0.230 RESID 44 (P): CA 67.323 67.323 66.409 0.914 RESID 44 (P): CB 31.878 31.878 31.208 0.670 RESID 45 (G): CA 47.274 47.274 47.035 0.239 RESID 45 (G): H 8.579 8.579 8.119 0.460 RESID 46 (L): HA 4.121 4.121 4.211 -0.090 RESID 46 (L): CA 58.075 58.075 57.309 0.766 RESID 46 (L): CB 42.339 42.339 41.907 0.431 RESID 46 (L): H 7.720 7.720 8.334 -0.614 RESID 47 (F): HA 3.913 3.913 4.125 -0.212 RESID 47 (F): CA 62.371 62.371 62.429 -0.058 RESID 47 (F): CB 39.798 39.798 38.169 1.629 RESID 47 (F): H 8.779 8.779 9.192 -0.413 RESID 48 (A): HA 3.840 3.840 4.156 -0.316 RESID 48 (A): CA 55.758 55.758 54.818 0.940 RESID 48 (A): CB 18.011 18.011 18.206 -0.195 RESID 48 (A): H 8.536 8.536 8.163 0.373 RESID 49 (K): HA 4.098 4.098 4.110 -0.012 RESID 49 (K): CA 59.091 59.091 58.841 0.250 RESID 49 (K): CB 32.550 32.550 32.728 -0.178 RESID 49 (K): H 7.735 7.735 7.866 -0.131 RESID 50 (A): HA 4.105 4.105 4.414 -0.309 RESID 50 (A): CA 54.641 54.641 54.376 0.265 RESID 50 (A): CB 19.265 19.265 19.493 -0.228 RESID 50 (A): H 7.790 7.790 7.999 -0.209 RESID 51 (L): HA 4.520 4.520 4.132 0.388 RESID 51 (L): CA 55.148 55.148 56.125 -0.977 RESID 51 (L): CB 41.074 41.074 41.737 -0.663 RESID 51 (L): H 7.871 7.871 8.412 -0.541 RESID 52 (A): HA 4.193 4.193 4.298 -0.105 RESID 52 (A): CA 54.409 54.409 53.337 1.072 RESID 52 (A): CB 18.541 18.541 18.985 -0.444 RESID 52 (A): H 7.206 7.206 7.974 -0.768 RESID 53 (N): HA 4.850 4.850 4.769 0.081 RESID 53 (N): CA 53.296 53.296 53.211 0.085 RESID 53 (N): CB 40.267 40.267 40.716 -0.449 RESID 53 (N): H 8.152 8.152 8.174 -0.022 RESID 54 (V): HA 4.292 4.292 4.207 0.085 RESID 54 (V): CA 60.958 60.958 61.430 -0.472 RESID 54 (V): CB 34.465 34.465 32.907 1.558 RESID 54 (V): H 7.537 7.537 8.251 -0.714 RESID 55 (N): HA 4.834 4.834 4.772 0.062 RESID 55 (N): CA 52.244 52.244 51.725 0.519 RESID 55 (N): CB 39.143 39.143 40.423 -1.280 RESID 55 (N): H 8.256 8.256 7.913 0.343 RESID 56 (I): HA 3.911 3.911 4.069 -0.158 RESID 56 (I): CA 62.288 62.288 62.850 -0.562 RESID 56 (I): CB 37.993 37.993 38.366 -0.373 RESID 57 (G): CA 46.884 46.884 46.254 0.630 RESID 57 (G): H 8.343 8.343 8.537 -0.194 RESID 58 (S): HA 4.302 4.302 4.423 -0.121 RESID 58 (S): CA 60.511 60.511 60.756 -0.245 RESID 58 (S): CB 63.291 63.291 63.509 -0.218 RESID 58 (S): H 7.806 7.806 7.422 0.384 RESID 59 (L): HA 4.210 4.210 3.932 0.278 RESID 59 (L): CA 56.554 56.554 57.528 -0.974 RESID 59 (L): CB 42.601 42.601 41.518 1.083 RESID 59 (L): H 7.817 7.817 7.568 0.249 RESID 60 (I): HA 4.052 4.052 3.815 0.237 RESID 60 (I): CA 62.493 62.493 64.061 -1.568 RESID 60 (I): CB 38.462 38.462 37.855 0.607 RESID 60 (I): H 7.692 7.692 8.018 -0.326 RESID 61 (C): HA 4.399 4.399 4.389 0.010 RESID 61 (C): CA 59.707 59.707 58.339 1.368 RESID 61 (C): CB 27.808 27.808 26.466 1.342 RESID 61 (C): H 7.919 7.919 7.936 -0.017 RESID 62 (N): HA 4.751 4.751 4.621 0.130 RESID 62 (N): CA 53.746 53.746 55.487 -1.741 RESID 62 (N): CB 38.966 38.966 38.286 0.680 RESID 62 (N): H 8.254 8.254 8.003 0.251 RESID 63 (V): HA 4.075 4.075 4.349 -0.274 RESID 63 (V): CA 62.868 62.868 61.338 1.530 RESID 63 (V): CB 32.401 32.401 29.722 2.679 RESID 63 (V): H 7.974 7.974 7.519 0.455 RESID 64 (G): CA 45.432 45.432 45.249 0.183 RESID 64 (G): H 8.434 8.434 7.999 0.435 RESID 65 (A): HA 4.333 4.333 3.974 0.359 RESID 65 (A): CA 52.527 52.527 52.916 -0.389 RESID 65 (A): CB 19.362 19.362 17.802 1.560 RESID 65 (A): H 8.117 8.117 8.313 -0.196 RESID 66 (G): CA 45.293 45.293 45.166 0.127 RESID 66 (G): H 8.411 8.411 8.268 0.143 RESID 67 (G): CA 44.500 44.500 43.563 0.937 RESID 67 (G): H 8.072 8.072 7.802 0.270 RESID 68 (P): HA 4.560 4.560 4.284 0.276 RESID 68 (P): CA 62.795 62.795 63.710 -0.915 RESID 68 (P): CB 34.581 34.581 32.235 2.346 N HA C CA CB H RESID 3 (S): ----- -0.130 ----- 0.004 1.667 -0.214 RESID 4 (V): ----- -0.170 ----- 0.987 0.078 -0.170 RESID 5 (S): ----- ----- ----- 1.580 ----- -0.299 RESID 6 (E): ----- -0.428 ----- -0.033 1.556 -1.161 RESID 7 (L): ----- -0.274 ----- -0.272 -0.042 -0.185 RESID 8 (A): ----- -0.483 ----- -0.047 0.635 0.424 RESID 9 (C): ----- -0.504 ----- 3.308 -0.579 -0.447 RESID 10 (I): ----- -0.325 ----- 0.093 0.421 -0.362 RESID 11 (Y): ----- 0.255 ----- -0.778 -0.511 0.969 RESID 12 (S): ----- ----- ----- 1.489 ----- -0.855 RESID 13 (A): ----- -0.063 ----- 0.885 -0.330 0.122 RESID 14 (L): ----- -0.169 ----- 0.440 0.767 0.399 RESID 15 (I): ----- -0.504 ----- 2.551 2.445 -0.785 RESID 16 (L): ----- -0.091 ----- -0.407 -0.496 -0.763 RESID 17 (H): ----- -0.134 ----- 1.220 0.215 1.125 RESID 18 (D): ----- -0.097 ----- 0.444 1.731 -0.159 RESID 19 (D): ----- 0.490 ----- -1.579 2.078 -0.201 RESID 20 (E): ----- -0.323 ----- -0.325 0.031 -0.024 RESID 21 (V): ----- -0.252 ----- 1.318 -1.678 -0.323 RESID 22 (T): ----- -0.255 ----- 0.588 -0.114 0.109 RESID 23 (V): ----- -0.610 ----- 2.549 -1.057 0.491 RESID 24 (T): ----- 0.028 ----- -1.242 -0.746 -1.208 RESID 25 (E): ----- -0.277 ----- -0.112 0.249 0.422 RESID 26 (D): ----- 0.007 ----- 0.106 0.025 -0.118 RESID 27 (K): ----- -0.030 ----- 1.158 2.152 0.259 RESID 28 (I): ----- 0.041 ----- 0.392 0.825 -0.531 RESID 29 (N): ----- 0.082 ----- -0.293 0.449 0.008 RESID 30 (A): ----- 0.003 ----- 0.208 -0.247 -0.069 RESID 31 (L): ----- 0.042 ----- 0.975 2.233 -0.433 RESID 32 (I): ----- -0.255 ----- 0.655 0.409 -0.611 RESID 33 (K): ----- 0.038 ----- 0.417 0.388 -0.020 RESID 34 (A): ----- -0.124 ----- 0.179 0.557 0.292 RESID 35 (A): ----- -0.189 ----- -0.636 0.602 -0.224 RESID 36 (G): ----- ----- ----- 1.182 ----- -0.369 RESID 37 (V): ----- -0.508 ----- 1.301 -0.959 -0.301 RESID 38 (N): ----- -0.113 ----- 0.925 -2.400 -0.061 RESID 39 (V): ----- 0.176 ----- -1.535 0.153 -0.418 RESID 40 (E): ----- 0.016 ----- 1.232 -1.398 -0.069 RESID 41 (P): ----- 0.075 ----- -0.278 0.457 ----- RESID 42 (F): ----- 0.325 ----- -2.998 0.388 -1.274 RESID 43 (W): ----- 0.393 ----- 1.446 1.121 -0.888 RESID 44 (P): ----- 0.230 ----- 0.914 0.670 ----- RESID 45 (G): ----- ----- ----- 0.239 ----- 0.460 RESID 46 (L): ----- -0.090 ----- 0.766 0.431 -0.614 RESID 47 (F): ----- -0.212 ----- -0.058 1.629 -0.413 RESID 48 (A): ----- -0.316 ----- 0.940 -0.195 0.373 RESID 49 (K): ----- -0.012 ----- 0.250 -0.178 -0.131 RESID 50 (A): ----- -0.309 ----- 0.265 -0.228 -0.209 RESID 51 (L): ----- 0.388 ----- -0.977 -0.663 -0.541 RESID 52 (A): ----- -0.105 ----- 1.072 -0.444 -0.768 RESID 53 (N): ----- 0.081 ----- 0.085 -0.449 -0.022 RESID 54 (V): ----- 0.085 ----- -0.472 1.558 -0.714 RESID 55 (N): ----- 0.062 ----- 0.519 -1.280 0.343 RESID 56 (I): ----- -0.158 ----- -0.562 -0.373 ----- RESID 57 (G): ----- ----- ----- 0.630 ----- -0.194 RESID 58 (S): ----- -0.121 ----- -0.245 -0.218 0.384 RESID 59 (L): ----- 0.278 ----- -0.974 1.083 0.249 RESID 60 (I): ----- 0.237 ----- -1.568 0.607 -0.326 RESID 61 (C): ----- 0.010 ----- 1.368 1.342 -0.017 RESID 62 (N): ----- 0.130 ----- -1.741 0.680 0.251 RESID 63 (V): ----- -0.274 ----- 1.530 2.679 0.455 RESID 64 (G): ----- ----- ----- 0.183 ----- 0.435 RESID 65 (A): ----- 0.359 ----- -0.389 1.560 -0.196 RESID 66 (G): ----- ----- ----- 0.127 ----- 0.143 RESID 67 (G): ----- ----- ----- 0.937 ----- 0.270 RESID 68 (P): ----- 0.276 ----- -0.915 2.346 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.256 ppm Count: 59 Average Difference: 0.067 +/- 0.250 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: 1.098 ppm Count: 67 Average Difference: -0.292 +/- 1.066 ppm DATA CS_STAT_INFO CB RMS: 1.124 ppm Count: 59 Average Difference: -0.362 +/- 1.074 ppm DATA CS_STAT_INFO HN RMS: 0.500 ppm Count: 63 Average Difference: 0.135 +/- 0.485 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.330 4.330 4.582 -0.252 RESID 2 (A): CA 52.350 52.350 51.838 0.512 RESID 2 (A): CB 19.353 19.353 19.818 -0.465 RESID 2 (A): H 8.565 8.565 8.406 0.159 RESID 3 (S): HA 4.315 4.315 4.522 -0.207 RESID 3 (S): CA 57.858 57.858 58.023 -0.165 RESID 3 (S): CB 65.589 65.589 63.868 1.721 RESID 3 (S): H 8.196 8.196 8.435 -0.239 RESID 4 (V): HA 3.490 3.490 3.671 -0.181 RESID 4 (V): CA 66.928 66.928 65.842 1.086 RESID 4 (V): CB 31.786 31.786 31.517 0.269 RESID 4 (V): H 8.670 8.670 8.995 -0.325 RESID 5 (S): CA 63.056 63.056 62.125 0.931 RESID 5 (S): H 7.963 7.963 8.270 -0.307 RESID 6 (E): HA 3.024 3.024 3.580 -0.556 RESID 6 (E): CA 59.574 59.574 59.276 0.298 RESID 6 (E): CB 30.277 30.277 29.232 1.045 RESID 6 (E): H 7.202 7.202 7.610 -0.408 RESID 7 (L): HA 3.340 3.340 3.646 -0.306 RESID 7 (L): CA 57.484 57.484 57.651 -0.167 RESID 7 (L): CB 41.451 41.451 41.510 -0.059 RESID 7 (L): H 8.071 8.071 8.415 -0.344 RESID 8 (A): HA 3.629 3.629 4.105 -0.476 RESID 8 (A): CA 54.870 54.870 54.965 -0.095 RESID 8 (A): CB 18.429 18.429 17.689 0.740 RESID 8 (A): H 8.476 8.476 8.088 0.388 RESID 9 (C): HA 3.569 3.569 3.825 -0.256 RESID 9 (C): CA 64.227 64.227 62.147 2.080 RESID 9 (C): CB 25.122 25.122 26.163 -1.041 RESID 9 (C): H 7.128 7.128 7.597 -0.469 RESID 10 (I): HA 3.343 3.343 3.528 -0.185 RESID 10 (I): CA 65.953 65.953 65.731 0.222 RESID 10 (I): CB 37.831 37.831 37.508 0.323 RESID 10 (I): H 7.802 7.802 7.937 -0.135 RESID 11 (Y): HA 4.383 4.383 4.121 0.262 RESID 11 (Y): CA 58.997 58.997 60.115 -1.119 RESID 11 (Y): CB 36.896 36.896 37.029 -0.133 RESID 11 (Y): H 8.691 8.691 7.796 0.895 RESID 12 (S): CA 63.657 63.657 62.449 1.208 RESID 12 (S): H 7.749 7.749 8.350 -0.601 RESID 13 (A): HA 3.837 3.837 3.944 -0.107 RESID 13 (A): CA 55.567 55.567 54.714 0.853 RESID 13 (A): CB 18.090 18.090 18.423 -0.333 RESID 13 (A): H 8.116 8.116 7.926 0.190 RESID 14 (L): HA 3.981 3.981 4.286 -0.305 RESID 14 (L): CA 58.154 58.154 57.798 0.356 RESID 14 (L): CB 41.985 41.985 41.317 0.668 RESID 14 (L): H 8.245 8.245 7.849 0.396 RESID 15 (I): HA 3.106 3.106 3.701 -0.595 RESID 15 (I): CA 66.865 66.865 63.955 2.910 RESID 15 (I): CB 38.665 38.665 36.394 2.271 RESID 15 (I): H 7.743 7.743 8.518 -0.775 RESID 16 (L): HA 3.796 3.796 3.906 -0.110 RESID 16 (L): CA 57.627 57.627 57.720 -0.093 RESID 16 (L): CB 40.625 40.625 41.147 -0.522 RESID 16 (L): H 7.369 7.369 8.074 -0.705 RESID 17 (H): HA 4.450 4.450 4.778 -0.328 RESID 17 (H): CA 58.843 58.843 57.880 0.963 RESID 17 (H): CB 29.851 29.851 29.278 0.573 RESID 17 (H): H 8.851 8.851 7.820 1.031 RESID 18 (D): HA 4.486 4.486 4.504 -0.018 RESID 18 (D): CA 56.505 56.505 56.551 -0.046 RESID 18 (D): CB 43.133 43.133 41.172 1.961 RESID 18 (D): H 7.748 7.748 7.910 -0.162 RESID 19 (D): HA 5.135 5.135 4.685 0.450 RESID 19 (D): CA 52.766 52.766 53.858 -1.092 RESID 19 (D): CB 43.836 43.836 41.900 1.936 RESID 19 (D): H 7.459 7.459 7.695 -0.236 RESID 20 (E): HA 3.775 3.775 4.062 -0.287 RESID 20 (E): CA 57.195 57.195 57.751 -0.556 RESID 20 (E): CB 27.248 27.248 27.207 0.041 RESID 20 (E): H 7.814 7.814 7.914 -0.100 RESID 21 (V): HA 4.147 4.147 4.270 -0.123 RESID 21 (V): CA 61.286 61.286 60.916 0.370 RESID 21 (V): CB 32.893 32.893 33.614 -0.721 RESID 21 (V): H 7.863 7.863 8.178 -0.315 RESID 22 (T): HA 3.984 3.984 4.209 -0.225 RESID 22 (T): CA 63.642 63.642 63.329 0.313 RESID 22 (T): CB 69.167 69.167 69.228 -0.061 RESID 22 (T): H 8.423 8.423 8.321 0.102 RESID 23 (V): HA 3.628 3.628 4.338 -0.710 RESID 23 (V): CA 64.279 64.279 61.399 2.880 RESID 23 (V): CB 30.974 30.974 33.330 -2.356 RESID 23 (V): H 8.926 8.926 8.210 0.716 RESID 24 (T): HA 4.704 4.704 4.668 0.036 RESID 24 (T): CA 58.429 58.429 59.523 -1.095 RESID 24 (T): CB 71.574 71.574 71.981 -0.407 RESID 24 (T): H 6.627 6.627 8.052 -1.425 RESID 25 (E): HA 3.618 3.618 4.007 -0.389 RESID 25 (E): CA 60.140 60.140 59.827 0.313 RESID 25 (E): CB 30.043 30.043 29.096 0.947 RESID 25 (E): H 9.423 9.423 8.921 0.502 RESID 26 (D): HA 4.425 4.425 4.387 0.038 RESID 26 (D): CA 56.999 56.999 57.112 -0.113 RESID 26 (D): CB 40.127 40.127 40.601 -0.474 RESID 26 (D): H 8.606 8.606 8.498 0.108 RESID 27 (K): HA 4.124 4.124 4.039 0.085 RESID 27 (K): CA 59.523 59.523 58.921 0.602 RESID 27 (K): CB 34.493 34.493 32.143 2.350 RESID 27 (K): H 7.524 7.524 7.408 0.116 RESID 28 (I): HA 3.584 3.584 3.531 0.053 RESID 28 (I): CA 66.355 66.355 65.942 0.413 RESID 28 (I): CB 38.469 38.469 37.604 0.865 RESID 28 (I): H 7.781 7.781 8.279 -0.498 RESID 29 (N): HA 4.392 4.392 4.316 0.076 RESID 29 (N): CA 56.273 56.273 56.807 -0.534 RESID 29 (N): CB 38.367 38.367 38.471 -0.104 RESID 29 (N): H 8.362 8.362 8.394 -0.032 RESID 30 (A): HA 4.055 4.055 4.019 0.036 RESID 30 (A): CA 55.391 55.391 55.240 0.151 RESID 30 (A): CB 18.075 18.075 18.519 -0.444 RESID 30 (A): H 7.862 7.862 8.077 -0.215 RESID 31 (L): HA 4.028 4.028 3.979 0.049 RESID 31 (L): CA 58.290 58.290 57.266 1.024 RESID 31 (L): CB 42.837 42.837 40.594 2.243 RESID 31 (L): H 7.476 7.476 7.916 -0.440 RESID 32 (I): HA 3.389 3.389 3.635 -0.246 RESID 32 (I): CA 66.346 66.346 65.647 0.699 RESID 32 (I): CB 38.163 38.163 37.747 0.416 RESID 32 (I): H 8.030 8.030 8.561 -0.531 RESID 33 (K): HA 4.164 4.164 4.083 0.081 RESID 33 (K): CA 58.883 58.883 58.691 0.192 RESID 33 (K): CB 32.184 32.184 32.166 0.018 RESID 33 (K): H 8.254 8.254 8.006 0.248 RESID 34 (A): HA 4.097 4.097 4.195 -0.098 RESID 34 (A): CA 54.687 54.687 54.431 0.256 RESID 34 (A): CB 19.057 19.057 18.426 0.631 RESID 34 (A): H 8.155 8.155 8.070 0.085 RESID 35 (A): HA 4.088 4.088 4.302 -0.214 RESID 35 (A): CA 52.074 52.074 52.623 -0.549 RESID 35 (A): CB 20.459 20.459 19.856 0.603 RESID 35 (A): H 7.916 7.916 8.130 -0.214 RESID 36 (G): CA 45.976 45.976 44.861 1.115 RESID 36 (G): H 7.872 7.872 8.090 -0.218 RESID 37 (V): HA 3.864 3.864 4.398 -0.534 RESID 37 (V): CA 61.471 61.471 60.184 1.287 RESID 37 (V): CB 32.893 32.893 34.646 -1.753 RESID 37 (V): H 7.447 7.447 7.820 -0.373 RESID 38 (N): HA 4.754 4.754 4.802 -0.048 RESID 38 (N): CA 52.725 52.725 52.507 0.218 RESID 38 (N): CB 38.743 38.743 40.599 -1.856 RESID 38 (N): H 8.555 8.555 8.746 -0.191 RESID 39 (V): HA 4.468 4.468 4.282 0.186 RESID 39 (V): CA 59.078 59.078 60.718 -1.641 RESID 39 (V): CB 35.414 35.414 35.962 -0.548 RESID 39 (V): H 7.969 7.969 8.056 -0.087 RESID 40 (E): HA 4.519 4.519 4.551 -0.032 RESID 40 (E): CA 55.350 55.350 54.642 0.708 RESID 40 (E): CB 28.953 28.953 30.212 -1.259 RESID 40 (E): H 8.704 8.704 8.733 -0.029 RESID 41 (P): HA 4.280 4.280 4.201 0.079 RESID 41 (P): CA 65.195 65.195 65.269 -0.074 RESID 41 (P): CB 32.119 32.119 31.366 0.753 RESID 42 (F): HA 4.614 4.614 4.262 0.352 RESID 42 (F): CA 57.209 57.209 59.536 -2.327 RESID 42 (F): CB 38.260 38.260 37.896 0.364 RESID 42 (F): H 6.941 6.941 8.018 -1.077 RESID 43 (W): HA 4.404 4.404 4.037 0.367 RESID 43 (W): CA 62.653 62.653 61.150 1.503 RESID 43 (W): CB 27.410 27.410 26.445 0.965 RESID 43 (W): H 7.206 7.206 8.095 -0.889 RESID 44 (P): HA 4.236 4.236 4.007 0.229 RESID 44 (P): CA 67.323 67.323 66.405 0.918 RESID 44 (P): CB 31.878 31.878 31.222 0.656 RESID 45 (G): CA 47.274 47.274 47.043 0.231 RESID 45 (G): H 8.579 8.579 8.115 0.464 RESID 46 (L): HA 4.121 4.121 4.249 -0.128 RESID 46 (L): CA 58.075 58.075 57.061 1.014 RESID 46 (L): CB 42.339 42.339 41.928 0.411 RESID 46 (L): H 7.720 7.720 8.425 -0.705 RESID 47 (F): HA 3.913 3.913 4.169 -0.256 RESID 47 (F): CA 62.371 62.371 62.735 -0.364 RESID 47 (F): CB 39.798 39.798 38.436 1.362 RESID 47 (F): H 8.779 8.779 9.091 -0.312 RESID 48 (A): HA 3.840 3.840 4.126 -0.286 RESID 48 (A): CA 55.758 55.758 54.926 0.832 RESID 48 (A): CB 18.011 18.011 18.203 -0.192 RESID 48 (A): H 8.536 8.536 8.129 0.407 RESID 49 (K): HA 4.098 4.098 4.090 0.008 RESID 49 (K): CA 59.091 59.091 58.804 0.287 RESID 49 (K): CB 32.550 32.550 32.715 -0.165 RESID 49 (K): H 7.735 7.735 7.823 -0.088 RESID 50 (A): HA 4.105 4.105 4.334 -0.229 RESID 50 (A): CA 54.641 54.641 54.481 0.160 RESID 50 (A): CB 19.265 19.265 18.959 0.306 RESID 50 (A): H 7.790 7.790 8.125 -0.335 RESID 51 (L): HA 4.520 4.520 4.402 0.118 RESID 51 (L): CA 55.148 55.148 56.085 -0.937 RESID 51 (L): CB 41.074 41.074 41.618 -0.544 RESID 51 (L): H 7.871 7.871 8.348 -0.477 RESID 52 (A): HA 4.193 4.193 4.296 -0.103 RESID 52 (A): CA 54.409 54.409 53.776 0.633 RESID 52 (A): CB 18.541 18.541 19.236 -0.695 RESID 52 (A): H 7.206 7.206 7.814 -0.608 RESID 53 (N): HA 4.850 4.850 4.888 -0.038 RESID 53 (N): CA 53.296 53.296 53.484 -0.188 RESID 53 (N): CB 40.267 40.267 40.712 -0.445 RESID 53 (N): H 8.152 8.152 8.333 -0.181 RESID 54 (V): HA 4.292 4.292 4.413 -0.121 RESID 54 (V): CA 60.958 60.958 60.752 0.206 RESID 54 (V): CB 34.465 34.465 32.965 1.500 RESID 54 (V): H 7.537 7.537 8.247 -0.710 RESID 55 (N): HA 4.834 4.834 4.961 -0.127 RESID 55 (N): CA 52.244 52.244 51.279 0.965 RESID 55 (N): CB 39.143 39.143 40.907 -1.764 RESID 55 (N): H 8.256 8.256 8.330 -0.074 RESID 56 (I): HA 3.911 3.911 4.064 -0.153 RESID 56 (I): CA 62.288 62.288 63.341 -1.053 RESID 56 (I): CB 37.993 37.993 38.400 -0.407 RESID 57 (G): CA 46.884 46.884 46.691 0.193 RESID 57 (G): H 8.343 8.343 8.331 0.012 RESID 58 (S): HA 4.302 4.302 4.431 -0.129 RESID 58 (S): CA 60.511 60.511 59.635 0.876 RESID 58 (S): CB 63.291 63.291 63.230 0.061 RESID 58 (S): H 7.806 7.806 7.859 -0.053 RESID 59 (L): HA 4.210 4.210 4.353 -0.143 RESID 59 (L): CA 56.554 56.554 57.018 -0.464 RESID 59 (L): CB 42.601 42.601 41.788 0.813 RESID 59 (L): H 7.817 7.817 7.486 0.331 RESID 60 (I): HA 4.052 4.052 3.781 0.271 RESID 60 (I): CA 62.493 62.493 63.970 -1.477 RESID 60 (I): CB 38.462 38.462 37.864 0.598 RESID 60 (I): H 7.692 7.692 7.460 0.232 RESID 61 (C): HA 4.399 4.399 4.336 0.063 RESID 61 (C): CA 59.707 59.707 60.108 -0.401 RESID 61 (C): CB 27.808 27.808 27.712 0.097 RESID 61 (C): H 7.919 7.919 7.936 -0.017 RESID 62 (N): HA 4.751 4.751 4.709 0.042 RESID 62 (N): CA 53.746 53.746 55.909 -2.163 RESID 62 (N): CB 38.966 38.966 38.875 0.091 RESID 62 (N): H 8.254 8.254 7.838 0.416 RESID 63 (V): HA 4.075 4.075 4.114 -0.039 RESID 63 (V): CA 62.868 62.868 61.336 1.532 RESID 63 (V): CB 32.401 32.401 30.558 1.843 RESID 63 (V): H 7.974 7.974 7.212 0.762 RESID 64 (G): CA 45.432 45.432 44.449 0.983 RESID 64 (G): H 8.434 8.434 7.346 1.088 RESID 65 (A): HA 4.333 4.333 4.726 -0.393 RESID 65 (A): CA 52.527 52.527 51.545 0.982 RESID 65 (A): CB 19.362 19.362 18.267 1.095 RESID 65 (A): H 8.117 8.117 8.713 -0.596 RESID 66 (G): CA 45.293 45.293 45.444 -0.151 RESID 66 (G): H 8.411 8.411 7.804 0.607 RESID 67 (G): CA 44.500 44.500 43.967 0.534 RESID 67 (G): H 8.072 8.072 8.000 0.072 RESID 68 (P): HA 4.560 4.560 5.052 -0.492 RESID 68 (P): CA 62.795 62.795 62.982 -0.187 RESID 68 (P): CB 34.581 34.581 33.456 1.125 N HA C CA CB H RESID 3 (S): ----- -0.207 ----- -0.165 1.721 -0.239 RESID 4 (V): ----- -0.181 ----- 1.086 0.269 -0.325 RESID 5 (S): ----- ----- ----- 0.931 ----- -0.307 RESID 6 (E): ----- -0.556 ----- 0.298 1.045 -0.408 RESID 7 (L): ----- -0.306 ----- -0.167 -0.059 -0.344 RESID 8 (A): ----- -0.476 ----- -0.095 0.740 0.388 RESID 9 (C): ----- -0.256 ----- 2.080 -1.041 -0.469 RESID 10 (I): ----- -0.185 ----- 0.222 0.323 -0.135 RESID 11 (Y): ----- 0.262 ----- -1.119 -0.133 0.895 RESID 12 (S): ----- ----- ----- 1.208 ----- -0.601 RESID 13 (A): ----- -0.107 ----- 0.853 -0.333 0.190 RESID 14 (L): ----- -0.305 ----- 0.356 0.668 0.396 RESID 15 (I): ----- -0.595 ----- 2.910 2.271 -0.775 RESID 16 (L): ----- -0.110 ----- -0.093 -0.522 -0.705 RESID 17 (H): ----- -0.328 ----- 0.963 0.573 1.031 RESID 18 (D): ----- -0.018 ----- -0.046 1.961 -0.162 RESID 19 (D): ----- 0.450 ----- -1.092 1.936 -0.236 RESID 20 (E): ----- -0.287 ----- -0.556 0.041 -0.100 RESID 21 (V): ----- -0.123 ----- 0.370 -0.721 -0.315 RESID 22 (T): ----- -0.225 ----- 0.313 -0.061 0.102 RESID 23 (V): ----- -0.710 ----- 2.880 -2.356 0.716 RESID 24 (T): ----- 0.036 ----- -1.095 -0.407 -1.425 RESID 25 (E): ----- -0.389 ----- 0.313 0.947 0.502 RESID 26 (D): ----- 0.038 ----- -0.113 -0.474 0.108 RESID 27 (K): ----- 0.085 ----- 0.602 2.350 0.116 RESID 28 (I): ----- 0.053 ----- 0.413 0.865 -0.498 RESID 29 (N): ----- 0.076 ----- -0.534 -0.104 -0.032 RESID 30 (A): ----- 0.036 ----- 0.151 -0.444 -0.215 RESID 31 (L): ----- 0.049 ----- 1.024 2.243 -0.440 RESID 32 (I): ----- -0.246 ----- 0.699 0.416 -0.531 RESID 33 (K): ----- 0.081 ----- 0.192 0.018 0.248 RESID 34 (A): ----- -0.098 ----- 0.256 0.631 0.085 RESID 35 (A): ----- -0.214 ----- -0.549 0.603 -0.214 RESID 36 (G): ----- ----- ----- 1.115 ----- -0.218 RESID 37 (V): ----- -0.534 ----- 1.287 -1.753 -0.373 RESID 38 (N): ----- -0.048 ----- 0.218 -1.856 -0.191 RESID 39 (V): ----- 0.186 ----- -1.641 -0.548 -0.087 RESID 40 (E): ----- -0.032 ----- 0.708 -1.259 -0.029 RESID 41 (P): ----- 0.079 ----- -0.074 0.753 ----- RESID 42 (F): ----- 0.352 ----- -2.327 0.364 -1.077 RESID 43 (W): ----- 0.367 ----- 1.503 0.965 -0.889 RESID 44 (P): ----- 0.229 ----- 0.918 0.656 ----- RESID 45 (G): ----- ----- ----- 0.231 ----- 0.464 RESID 46 (L): ----- -0.128 ----- 1.014 0.411 -0.705 RESID 47 (F): ----- -0.256 ----- -0.364 1.362 -0.312 RESID 48 (A): ----- -0.286 ----- 0.832 -0.192 0.407 RESID 49 (K): ----- 0.008 ----- 0.287 -0.165 -0.088 RESID 50 (A): ----- -0.229 ----- 0.160 0.306 -0.335 RESID 51 (L): ----- 0.118 ----- -0.937 -0.544 -0.477 RESID 52 (A): ----- -0.103 ----- 0.633 -0.695 -0.608 RESID 53 (N): ----- -0.038 ----- -0.188 -0.445 -0.181 RESID 54 (V): ----- -0.121 ----- 0.206 1.500 -0.710 RESID 55 (N): ----- -0.127 ----- 0.965 -1.764 -0.074 RESID 56 (I): ----- -0.153 ----- -1.053 -0.407 ----- RESID 57 (G): ----- ----- ----- 0.193 ----- 0.012 RESID 58 (S): ----- -0.129 ----- 0.876 0.061 -0.053 RESID 59 (L): ----- -0.143 ----- -0.464 0.813 0.331 RESID 60 (I): ----- 0.271 ----- -1.477 0.598 0.232 RESID 61 (C): ----- 0.063 ----- -0.401 0.097 -0.017 RESID 62 (N): ----- 0.042 ----- -2.163 0.091 0.416 RESID 63 (V): ----- -0.039 ----- 1.532 1.843 0.762 RESID 64 (G): ----- ----- ----- 0.983 ----- 1.088 RESID 65 (A): ----- -0.393 ----- 0.982 1.095 -0.596 RESID 66 (G): ----- ----- ----- -0.151 ----- 0.607 RESID 67 (G): ----- ----- ----- 0.534 ----- 0.072 RESID 68 (P): ----- -0.492 ----- -0.187 1.125 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 59 Average Difference: 0.111 +/- 0.242 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: 0.997 ppm Count: 67 Average Difference: -0.250 +/- 0.973 ppm DATA CS_STAT_INFO CB RMS: 1.057 ppm Count: 59 Average Difference: -0.253 +/- 1.035 ppm DATA CS_STAT_INFO HN RMS: 0.498 ppm Count: 63 Average Difference: 0.098 +/- 0.492 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.330 4.330 4.436 -0.106 RESID 2 (A): CA 52.350 52.350 51.710 0.640 RESID 2 (A): CB 19.353 19.353 19.649 -0.296 RESID 2 (A): H 8.565 8.565 8.348 0.217 RESID 3 (S): HA 4.315 4.315 4.473 -0.158 RESID 3 (S): CA 57.858 57.858 58.331 -0.473 RESID 3 (S): CB 65.589 65.589 64.560 1.029 RESID 3 (S): H 8.196 8.196 9.040 -0.844 RESID 4 (V): HA 3.490 3.490 3.662 -0.172 RESID 4 (V): CA 66.928 66.928 66.118 0.810 RESID 4 (V): CB 31.786 31.786 31.730 0.056 RESID 4 (V): H 8.670 8.670 8.910 -0.240 RESID 5 (S): CA 63.056 63.056 61.952 1.104 RESID 5 (S): H 7.963 7.963 8.187 -0.224 RESID 6 (E): HA 3.024 3.024 3.382 -0.358 RESID 6 (E): CA 59.574 59.574 59.133 0.441 RESID 6 (E): CB 30.277 30.277 29.206 1.071 RESID 6 (E): H 7.202 7.202 7.437 -0.235 RESID 7 (L): HA 3.340 3.340 3.619 -0.279 RESID 7 (L): CA 57.484 57.484 57.703 -0.218 RESID 7 (L): CB 41.451 41.451 41.530 -0.079 RESID 7 (L): H 8.071 8.071 8.411 -0.340 RESID 8 (A): HA 3.629 3.629 4.110 -0.481 RESID 8 (A): CA 54.870 54.870 54.948 -0.078 RESID 8 (A): CB 18.429 18.429 17.751 0.678 RESID 8 (A): H 8.476 8.476 7.842 0.634 RESID 9 (C): HA 3.569 3.569 4.047 -0.478 RESID 9 (C): CA 64.227 64.227 60.659 3.568 RESID 9 (C): CB 25.122 25.122 25.749 -0.627 RESID 9 (C): H 7.128 7.128 7.581 -0.453 RESID 10 (I): HA 3.343 3.343 3.539 -0.196 RESID 10 (I): CA 65.953 65.953 65.788 0.165 RESID 10 (I): CB 37.831 37.831 37.409 0.422 RESID 10 (I): H 7.802 7.802 7.871 -0.069 RESID 11 (Y): HA 4.383 4.383 4.117 0.266 RESID 11 (Y): CA 58.997 58.997 59.859 -0.862 RESID 11 (Y): CB 36.896 36.896 37.411 -0.515 RESID 11 (Y): H 8.691 8.691 7.696 0.995 RESID 12 (S): CA 63.657 63.657 62.127 1.530 RESID 12 (S): H 7.749 7.749 8.619 -0.870 RESID 13 (A): HA 3.837 3.837 4.120 -0.283 RESID 13 (A): CA 55.567 55.567 54.803 0.764 RESID 13 (A): CB 18.090 18.090 18.474 -0.384 RESID 13 (A): H 8.116 8.116 7.994 0.122 RESID 14 (L): HA 3.981 3.981 4.207 -0.226 RESID 14 (L): CA 58.154 58.154 57.941 0.214 RESID 14 (L): CB 41.985 41.985 41.350 0.635 RESID 14 (L): H 8.245 8.245 7.867 0.378 RESID 15 (I): HA 3.106 3.106 3.646 -0.540 RESID 15 (I): CA 66.865 66.865 64.266 2.599 RESID 15 (I): CB 38.665 38.665 36.406 2.259 RESID 15 (I): H 7.743 7.743 8.406 -0.663 RESID 16 (L): HA 3.796 3.796 3.981 -0.185 RESID 16 (L): CA 57.627 57.627 57.990 -0.363 RESID 16 (L): CB 40.625 40.625 41.374 -0.749 RESID 16 (L): H 7.369 7.369 8.348 -0.979 RESID 17 (H): HA 4.450 4.450 4.694 -0.244 RESID 17 (H): CA 58.843 58.843 57.615 1.228 RESID 17 (H): CB 29.851 29.851 29.523 0.328 RESID 17 (H): H 8.851 8.851 8.233 0.618 RESID 18 (D): HA 4.486 4.486 4.286 0.200 RESID 18 (D): CA 56.505 56.505 56.008 0.497 RESID 18 (D): CB 43.133 43.133 41.256 1.877 RESID 18 (D): H 7.748 7.748 7.839 -0.091 RESID 19 (D): HA 5.135 5.135 4.571 0.564 RESID 19 (D): CA 52.766 52.766 54.550 -1.784 RESID 19 (D): CB 43.836 43.836 41.764 2.072 RESID 19 (D): H 7.459 7.459 7.602 -0.143 RESID 20 (E): HA 3.775 3.775 4.030 -0.255 RESID 20 (E): CA 57.195 57.195 57.452 -0.257 RESID 20 (E): CB 27.248 27.248 27.196 0.052 RESID 20 (E): H 7.814 7.814 7.907 -0.093 RESID 21 (V): HA 4.147 4.147 4.329 -0.182 RESID 21 (V): CA 61.286 61.286 59.997 1.289 RESID 21 (V): CB 32.893 32.893 34.059 -1.166 RESID 21 (V): H 7.863 7.863 8.020 -0.157 RESID 22 (T): HA 3.984 3.984 4.142 -0.158 RESID 22 (T): CA 63.642 63.642 63.347 0.295 RESID 22 (T): CB 69.167 69.167 69.004 0.163 RESID 22 (T): H 8.423 8.423 8.265 0.158 RESID 23 (V): HA 3.628 3.628 4.304 -0.676 RESID 23 (V): CA 64.279 64.279 62.132 2.147 RESID 23 (V): CB 30.974 30.974 32.105 -1.131 RESID 23 (V): H 8.926 8.926 8.310 0.616 RESID 24 (T): HA 4.704 4.704 4.769 -0.065 RESID 24 (T): CA 58.429 58.429 59.755 -1.326 RESID 24 (T): CB 71.574 71.574 72.240 -0.666 RESID 24 (T): H 6.627 6.627 7.977 -1.350 RESID 25 (E): HA 3.618 3.618 4.020 -0.402 RESID 25 (E): CA 60.140 60.140 59.811 0.329 RESID 25 (E): CB 30.043 30.043 28.960 1.083 RESID 25 (E): H 9.423 9.423 8.967 0.456 RESID 26 (D): HA 4.425 4.425 4.437 -0.012 RESID 26 (D): CA 56.999 56.999 57.108 -0.110 RESID 26 (D): CB 40.127 40.127 40.133 -0.006 RESID 26 (D): H 8.606 8.606 8.763 -0.157 RESID 27 (K): HA 4.124 4.124 4.148 -0.024 RESID 27 (K): CA 59.523 59.523 58.604 0.919 RESID 27 (K): CB 34.493 34.493 32.279 2.214 RESID 27 (K): H 7.524 7.524 7.434 0.090 RESID 28 (I): HA 3.584 3.584 3.566 0.018 RESID 28 (I): CA 66.355 66.355 65.832 0.523 RESID 28 (I): CB 38.469 38.469 37.612 0.857 RESID 28 (I): H 7.781 7.781 8.345 -0.564 RESID 29 (N): HA 4.392 4.392 4.362 0.030 RESID 29 (N): CA 56.273 56.273 56.370 -0.097 RESID 29 (N): CB 38.367 38.367 37.692 0.675 RESID 29 (N): H 8.362 8.362 8.543 -0.181 RESID 30 (A): HA 4.055 4.055 4.096 -0.041 RESID 30 (A): CA 55.391 55.391 55.158 0.233 RESID 30 (A): CB 18.075 18.075 18.362 -0.287 RESID 30 (A): H 7.862 7.862 7.869 -0.007 RESID 31 (L): HA 4.028 4.028 4.022 0.006 RESID 31 (L): CA 58.290 58.290 57.255 1.034 RESID 31 (L): CB 42.837 42.837 40.647 2.190 RESID 31 (L): H 7.476 7.476 7.856 -0.380 RESID 32 (I): HA 3.389 3.389 3.654 -0.265 RESID 32 (I): CA 66.346 66.346 65.661 0.685 RESID 32 (I): CB 38.163 38.163 37.783 0.380 RESID 32 (I): H 8.030 8.030 8.636 -0.606 RESID 33 (K): HA 4.164 4.164 4.061 0.103 RESID 33 (K): CA 58.883 58.883 58.741 0.142 RESID 33 (K): CB 32.184 32.184 32.106 0.078 RESID 33 (K): H 8.254 8.254 8.107 0.147 RESID 34 (A): HA 4.097 4.097 4.122 -0.025 RESID 34 (A): CA 54.687 54.687 54.594 0.093 RESID 34 (A): CB 19.057 19.057 18.380 0.677 RESID 34 (A): H 8.155 8.155 8.000 0.155 RESID 35 (A): HA 4.088 4.088 4.254 -0.166 RESID 35 (A): CA 52.074 52.074 52.665 -0.591 RESID 35 (A): CB 20.459 20.459 19.824 0.635 RESID 35 (A): H 7.916 7.916 8.134 -0.218 RESID 36 (G): CA 45.976 45.976 44.747 1.229 RESID 36 (G): H 7.872 7.872 8.002 -0.130 RESID 37 (V): HA 3.864 3.864 4.429 -0.565 RESID 37 (V): CA 61.471 61.471 60.215 1.256 RESID 37 (V): CB 32.893 32.893 34.269 -1.376 RESID 37 (V): H 7.447 7.447 7.884 -0.437 RESID 38 (N): HA 4.754 4.754 4.836 -0.082 RESID 38 (N): CA 52.725 52.725 52.509 0.216 RESID 38 (N): CB 38.743 38.743 39.998 -1.255 RESID 38 (N): H 8.555 8.555 8.668 -0.113 RESID 39 (V): HA 4.468 4.468 4.376 0.092 RESID 39 (V): CA 59.078 59.078 60.180 -1.102 RESID 39 (V): CB 35.414 35.414 34.435 0.979 RESID 39 (V): H 7.969 7.969 8.413 -0.444 RESID 40 (E): HA 4.519 4.519 4.572 -0.054 RESID 40 (E): CA 55.350 55.350 54.114 1.236 RESID 40 (E): CB 28.953 28.953 30.119 -1.166 RESID 40 (E): H 8.704 8.704 8.648 0.056 RESID 41 (P): HA 4.280 4.280 4.233 0.047 RESID 41 (P): CA 65.195 65.195 65.439 -0.244 RESID 41 (P): CB 32.119 32.119 31.648 0.471 RESID 42 (F): HA 4.614 4.614 4.268 0.346 RESID 42 (F): CA 57.209 57.209 59.720 -2.511 RESID 42 (F): CB 38.260 38.260 37.901 0.359 RESID 42 (F): H 6.941 6.941 8.174 -1.233 RESID 43 (W): HA 4.404 4.404 4.127 0.277 RESID 43 (W): CA 62.653 62.653 61.441 1.212 RESID 43 (W): CB 27.410 27.410 26.433 0.977 RESID 43 (W): H 7.206 7.206 8.178 -0.972 RESID 44 (P): HA 4.236 4.236 4.037 0.199 RESID 44 (P): CA 67.323 67.323 66.461 0.862 RESID 44 (P): CB 31.878 31.878 31.235 0.643 RESID 45 (G): CA 47.274 47.274 47.008 0.265 RESID 45 (G): H 8.579 8.579 8.203 0.376 RESID 46 (L): HA 4.121 4.121 4.272 -0.151 RESID 46 (L): CA 58.075 58.075 57.028 1.048 RESID 46 (L): CB 42.339 42.339 41.901 0.438 RESID 46 (L): H 7.720 7.720 8.424 -0.704 RESID 47 (F): HA 3.913 3.913 4.170 -0.257 RESID 47 (F): CA 62.371 62.371 62.615 -0.244 RESID 47 (F): CB 39.798 39.798 38.607 1.191 RESID 47 (F): H 8.779 8.779 9.135 -0.356 RESID 48 (A): HA 3.840 3.840 4.123 -0.283 RESID 48 (A): CA 55.758 55.758 55.000 0.758 RESID 48 (A): CB 18.011 18.011 18.185 -0.174 RESID 48 (A): H 8.536 8.536 8.219 0.317 RESID 49 (K): HA 4.098 4.098 4.113 -0.015 RESID 49 (K): CA 59.091 59.091 58.957 0.134 RESID 49 (K): CB 32.550 32.550 32.649 -0.099 RESID 49 (K): H 7.735 7.735 7.858 -0.123 RESID 50 (A): HA 4.105 4.105 4.166 -0.061 RESID 50 (A): CA 54.641 54.641 54.833 -0.192 RESID 50 (A): CB 19.265 19.265 18.479 0.786 RESID 50 (A): H 7.790 7.790 8.310 -0.520 RESID 51 (L): HA 4.520 4.520 4.126 0.394 RESID 51 (L): CA 55.148 55.148 56.449 -1.301 RESID 51 (L): CB 41.074 41.074 41.769 -0.695 RESID 51 (L): H 7.871 7.871 8.287 -0.416 RESID 52 (A): HA 4.193 4.193 4.307 -0.114 RESID 52 (A): CA 54.409 54.409 53.299 1.110 RESID 52 (A): CB 18.541 18.541 19.088 -0.547 RESID 52 (A): H 7.206 7.206 7.624 -0.418 RESID 53 (N): HA 4.850 4.850 4.782 0.068 RESID 53 (N): CA 53.296 53.296 53.295 0.000 RESID 53 (N): CB 40.267 40.267 40.620 -0.353 RESID 53 (N): H 8.152 8.152 8.134 0.018 RESID 54 (V): HA 4.292 4.292 4.436 -0.144 RESID 54 (V): CA 60.958 60.958 60.800 0.158 RESID 54 (V): CB 34.465 34.465 33.213 1.252 RESID 54 (V): H 7.537 7.537 8.203 -0.666 RESID 55 (N): HA 4.834 4.834 4.846 -0.012 RESID 55 (N): CA 52.244 52.244 51.993 0.251 RESID 55 (N): CB 39.143 39.143 39.674 -0.531 RESID 55 (N): H 8.256 8.256 8.164 0.092 RESID 56 (I): HA 3.911 3.911 3.791 0.120 RESID 56 (I): CA 62.288 62.288 63.337 -1.049 RESID 56 (I): CB 37.993 37.993 38.010 -0.017 RESID 57 (G): CA 46.884 46.884 46.550 0.334 RESID 57 (G): H 8.343 8.343 8.283 0.060 RESID 58 (S): HA 4.302 4.302 4.466 -0.164 RESID 58 (S): CA 60.511 60.511 59.146 1.365 RESID 58 (S): CB 63.291 63.291 63.520 -0.229 RESID 58 (S): H 7.806 7.806 7.780 0.026 RESID 59 (L): HA 4.210 4.210 4.258 -0.048 RESID 59 (L): CA 56.554 56.554 57.255 -0.701 RESID 59 (L): CB 42.601 42.601 41.684 0.917 RESID 59 (L): H 7.817 7.817 7.438 0.379 RESID 60 (I): HA 4.052 4.052 3.824 0.228 RESID 60 (I): CA 62.493 62.493 63.957 -1.464 RESID 60 (I): CB 38.462 38.462 37.764 0.698 RESID 60 (I): H 7.692 7.692 7.671 0.021 RESID 61 (C): HA 4.399 4.399 4.559 -0.160 RESID 61 (C): CA 59.707 59.707 57.986 1.721 RESID 61 (C): CB 27.808 27.808 27.547 0.261 RESID 61 (C): H 7.919 7.919 7.825 0.094 RESID 62 (N): HA 4.751 4.751 4.627 0.124 RESID 62 (N): CA 53.746 53.746 55.267 -1.521 RESID 62 (N): CB 38.966 38.966 38.907 0.059 RESID 62 (N): H 8.254 8.254 7.764 0.490 RESID 63 (V): HA 4.075 4.075 4.338 -0.263 RESID 63 (V): CA 62.868 62.868 61.568 1.300 RESID 63 (V): CB 32.401 32.401 30.795 1.606 RESID 63 (V): H 7.974 7.974 7.407 0.567 RESID 64 (G): CA 45.432 45.432 45.466 -0.034 RESID 64 (G): H 8.434 8.434 7.614 0.820 RESID 65 (A): HA 4.333 4.333 4.735 -0.402 RESID 65 (A): CA 52.527 52.527 51.929 0.598 RESID 65 (A): CB 19.362 19.362 20.119 -0.757 RESID 65 (A): H 8.117 8.117 8.416 -0.299 RESID 66 (G): CA 45.293 45.293 44.710 0.583 RESID 66 (G): H 8.411 8.411 8.157 0.254 RESID 67 (G): CA 44.500 44.500 44.751 -0.251 RESID 67 (G): H 8.072 8.072 8.166 -0.094 RESID 68 (P): HA 4.560 4.560 4.588 -0.028 RESID 68 (P): CA 62.795 62.795 62.894 -0.099 RESID 68 (P): CB 34.581 34.581 31.442 3.139 N HA C CA CB H RESID 3 (S): ----- -0.158 ----- -0.473 1.029 -0.844 RESID 4 (V): ----- -0.172 ----- 0.810 0.056 -0.240 RESID 5 (S): ----- ----- ----- 1.104 ----- -0.224 RESID 6 (E): ----- -0.358 ----- 0.441 1.071 -0.235 RESID 7 (L): ----- -0.279 ----- -0.218 -0.079 -0.340 RESID 8 (A): ----- -0.481 ----- -0.078 0.678 0.634 RESID 9 (C): ----- -0.478 ----- 3.568 -0.627 -0.453 RESID 10 (I): ----- -0.196 ----- 0.165 0.422 -0.069 RESID 11 (Y): ----- 0.266 ----- -0.862 -0.515 0.995 RESID 12 (S): ----- ----- ----- 1.530 ----- -0.870 RESID 13 (A): ----- -0.283 ----- 0.764 -0.384 0.122 RESID 14 (L): ----- -0.226 ----- 0.214 0.635 0.378 RESID 15 (I): ----- -0.540 ----- 2.599 2.259 -0.663 RESID 16 (L): ----- -0.185 ----- -0.363 -0.749 -0.979 RESID 17 (H): ----- -0.244 ----- 1.228 0.328 0.618 RESID 18 (D): ----- 0.200 ----- 0.497 1.877 -0.091 RESID 19 (D): ----- 0.564 ----- -1.784 2.072 -0.143 RESID 20 (E): ----- -0.255 ----- -0.257 0.052 -0.093 RESID 21 (V): ----- -0.182 ----- 1.289 -1.166 -0.157 RESID 22 (T): ----- -0.158 ----- 0.295 0.163 0.158 RESID 23 (V): ----- -0.676 ----- 2.147 -1.131 0.616 RESID 24 (T): ----- -0.065 ----- -1.326 -0.666 -1.350 RESID 25 (E): ----- -0.402 ----- 0.329 1.083 0.456 RESID 26 (D): ----- -0.012 ----- -0.110 -0.006 -0.157 RESID 27 (K): ----- -0.024 ----- 0.919 2.214 0.090 RESID 28 (I): ----- 0.018 ----- 0.523 0.857 -0.564 RESID 29 (N): ----- 0.030 ----- -0.097 0.675 -0.181 RESID 30 (A): ----- -0.041 ----- 0.233 -0.287 -0.007 RESID 31 (L): ----- 0.006 ----- 1.034 2.190 -0.380 RESID 32 (I): ----- -0.265 ----- 0.685 0.380 -0.606 RESID 33 (K): ----- 0.103 ----- 0.142 0.078 0.147 RESID 34 (A): ----- -0.025 ----- 0.093 0.677 0.155 RESID 35 (A): ----- -0.166 ----- -0.591 0.635 -0.218 RESID 36 (G): ----- ----- ----- 1.229 ----- -0.130 RESID 37 (V): ----- -0.565 ----- 1.256 -1.376 -0.437 RESID 38 (N): ----- -0.082 ----- 0.216 -1.255 -0.113 RESID 39 (V): ----- 0.092 ----- -1.102 0.979 -0.444 RESID 40 (E): ----- -0.054 ----- 1.236 -1.166 0.056 RESID 41 (P): ----- 0.047 ----- -0.244 0.471 ----- RESID 42 (F): ----- 0.346 ----- -2.511 0.359 -1.233 RESID 43 (W): ----- 0.277 ----- 1.212 0.977 -0.972 RESID 44 (P): ----- 0.199 ----- 0.862 0.643 ----- RESID 45 (G): ----- ----- ----- 0.265 ----- 0.376 RESID 46 (L): ----- -0.151 ----- 1.048 0.438 -0.704 RESID 47 (F): ----- -0.257 ----- -0.244 1.191 -0.356 RESID 48 (A): ----- -0.283 ----- 0.758 -0.174 0.317 RESID 49 (K): ----- -0.015 ----- 0.134 -0.099 -0.123 RESID 50 (A): ----- -0.061 ----- -0.192 0.786 -0.520 RESID 51 (L): ----- 0.394 ----- -1.301 -0.695 -0.416 RESID 52 (A): ----- -0.114 ----- 1.110 -0.547 -0.418 RESID 53 (N): ----- 0.068 ----- 0.000 -0.353 0.018 RESID 54 (V): ----- -0.144 ----- 0.158 1.252 -0.666 RESID 55 (N): ----- -0.012 ----- 0.251 -0.531 0.092 RESID 56 (I): ----- 0.120 ----- -1.049 -0.017 ----- RESID 57 (G): ----- ----- ----- 0.334 ----- 0.060 RESID 58 (S): ----- -0.164 ----- 1.365 -0.229 0.026 RESID 59 (L): ----- -0.048 ----- -0.701 0.917 0.379 RESID 60 (I): ----- 0.228 ----- -1.464 0.698 0.021 RESID 61 (C): ----- -0.160 ----- 1.721 0.261 0.094 RESID 62 (N): ----- 0.124 ----- -1.521 0.059 0.490 RESID 63 (V): ----- -0.263 ----- 1.300 1.606 0.567 RESID 64 (G): ----- ----- ----- -0.034 ----- 0.820 RESID 65 (A): ----- -0.402 ----- 0.598 -0.757 -0.299 RESID 66 (G): ----- ----- ----- 0.583 ----- 0.254 RESID 67 (G): ----- ----- ----- -0.251 ----- -0.094 RESID 68 (P): ----- -0.028 ----- -0.099 3.139 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 59 Average Difference: 0.097 +/- 0.240 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: 1.060 ppm Count: 67 Average Difference: -0.299 +/- 1.024 ppm DATA CS_STAT_INFO CB RMS: 1.017 ppm Count: 59 Average Difference: -0.341 +/- 0.966 ppm DATA CS_STAT_INFO HN RMS: 0.491 ppm Count: 63 Average Difference: 0.121 +/- 0.480 ppm