For BMRB entry 18871: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (S): C 175.116 175.116 175.959 -0.843 RESID 2 (S): CA 58.724 58.724 60.188 -1.464 RESID 2 (S): CB 68.486 68.486 63.336 5.150 RESID 3 (I): N 121.831 121.831 123.910 -2.079 RESID 3 (I): C 177.161 177.161 177.039 0.122 RESID 3 (I): CA 63.327 63.327 62.697 0.630 RESID 3 (I): CB 37.515 37.515 37.773 -0.258 RESID 3 (I): H 7.879 7.879 8.185 -0.306 RESID 4 (V): N 121.833 121.833 120.051 1.782 RESID 4 (V): CA 63.551 63.551 65.011 -1.460 RESID 4 (V): CB 31.312 31.312 31.330 -0.018 RESID 4 (V): H 7.865 7.865 7.392 0.473 RESID 9 (N): C 176.669 176.669 177.148 -0.479 RESID 9 (N): CA 54.193 54.193 56.348 -2.155 RESID 10 (K): N 120.745 120.745 120.830 -0.085 RESID 10 (K): C 178.083 178.083 178.568 -0.485 RESID 10 (K): CA 59.382 59.382 59.237 0.145 RESID 10 (K): CB 30.722 30.722 32.234 -1.512 RESID 10 (K): H 8.283 8.283 8.137 0.146 RESID 11 (E): N 118.409 118.409 119.282 -0.873 RESID 11 (E): C 178.993 178.993 178.995 -0.002 RESID 11 (E): CA 59.182 59.182 59.103 0.079 RESID 11 (E): CB 28.648 28.648 29.734 -1.086 RESID 11 (E): H 8.194 8.194 7.640 0.554 RESID 12 (L): N 119.122 119.122 121.339 -2.217 RESID 12 (L): CA 57.650 57.650 58.225 -0.575 RESID 12 (L): CB 40.880 40.880 41.985 -1.105 RESID 12 (L): H 7.911 7.911 7.587 0.324 RESID 13 (L): C 178.370 178.370 178.902 -0.532 RESID 13 (L): CA 57.221 57.221 58.125 -0.904 RESID 13 (L): CB 41.098 41.098 41.130 -0.032 RESID 14 (L): N 117.947 117.947 121.138 -3.191 RESID 14 (L): C 178.800 178.800 178.601 0.199 RESID 14 (L): CA 58.142 58.142 58.618 -0.476 RESID 14 (L): CB 39.913 39.913 41.616 -1.703 RESID 14 (L): H 8.182 8.182 8.203 -0.021 RESID 15 (K): N 117.826 117.826 118.354 -0.528 RESID 15 (K): C 178.890 178.890 178.844 0.046 RESID 15 (K): CA 59.034 59.034 59.743 -0.709 RESID 15 (K): CB 31.015 31.015 32.312 -1.297 RESID 15 (K): H 8.016 8.016 7.947 0.069 RESID 16 (K): N 119.743 119.743 119.359 0.384 RESID 16 (K): CA 58.395 58.395 58.533 -0.138 RESID 16 (K): H 7.743 7.743 7.614 0.129 RESID 17 (I): N 120.972 120.972 120.956 0.016 RESID 17 (I): C 177.354 177.354 177.495 -0.141 RESID 17 (I): CA 65.323 65.323 65.289 0.034 RESID 17 (I): CB 36.470 36.470 37.987 -1.517 RESID 17 (I): H 8.197 8.197 8.359 -0.162 RESID 18 (D): N 120.128 120.128 120.121 0.007 RESID 18 (D): C 179.507 179.507 178.610 0.897 RESID 18 (D): CA 57.800 57.800 57.177 0.623 RESID 18 (D): CB 39.368 39.368 40.775 -1.407 RESID 18 (D): H 8.528 8.528 7.750 0.778 RESID 19 (S): N 115.707 115.707 115.944 -0.237 RESID 19 (S): C 176.851 176.851 176.284 0.567 RESID 19 (S): CA 61.650 61.650 61.517 0.133 RESID 19 (S): H 8.034 8.034 7.812 0.222 RESID 20 (L): N 124.274 124.274 123.111 1.163 RESID 20 (L): C 179.036 179.036 177.742 1.294 RESID 20 (L): CA 57.250 57.250 58.330 -1.080 RESID 20 (L): CB 39.828 39.828 42.042 -2.214 RESID 20 (L): H 7.673 7.673 7.361 0.312 RESID 21 (I): N 119.928 119.928 114.964 4.964 RESID 21 (I): CA 65.880 65.880 64.690 1.190 RESID 21 (I): CB 37.130 37.130 37.386 -0.256 RESID 21 (I): H 8.234 8.234 7.437 0.797 RESID 22 (E): C 176.187 176.187 178.923 -2.736 RESID 22 (E): CA 59.220 59.220 59.438 -0.218 RESID 22 (E): CB 28.710 28.710 29.245 -0.535 RESID 23 (A): N 120.687 120.687 122.414 -1.727 RESID 23 (A): CA 54.776 54.776 55.063 -0.287 RESID 23 (A): CB 17.269 17.269 18.364 -1.095 RESID 23 (A): H 7.552 7.552 7.879 -0.327 RESID 24 (I): C 178.800 178.800 177.773 1.027 RESID 24 (I): CA 64.460 64.460 65.181 -0.721 RESID 24 (I): CB 36.228 36.228 37.746 -1.518 RESID 25 (K): N 120.633 120.633 119.938 0.695 RESID 25 (K): C 178.897 178.897 178.873 0.024 RESID 25 (K): CA 60.480 60.480 58.954 1.526 RESID 25 (K): CB 31.340 31.340 31.937 -0.597 RESID 25 (K): H 8.624 8.624 7.778 0.846 RESID 26 (K): N 119.711 119.711 119.263 0.448 RESID 26 (K): CA 59.290 59.290 58.046 1.244 RESID 26 (K): CB 31.410 31.410 31.793 -0.383 RESID 26 (K): H 7.744 7.744 7.421 0.323 RESID 28 (I): C 177.780 177.780 177.286 0.494 RESID 28 (I): CA 66.300 66.300 65.006 1.294 RESID 28 (I): CB 36.820 36.820 37.674 -0.854 RESID 29 (A): N 120.160 120.160 122.442 -2.282 RESID 29 (A): C 181.050 181.050 179.708 1.342 RESID 29 (A): CA 54.758 54.758 55.431 -0.673 RESID 29 (A): CB 17.138 17.138 18.029 -0.891 RESID 29 (A): H 7.549 7.549 7.432 0.117 RESID 30 (E): N 118.889 118.889 119.086 -0.197 RESID 30 (E): C 179.960 179.960 179.151 0.809 RESID 30 (E): CA 58.376 58.376 58.846 -0.470 RESID 30 (E): CB 28.056 28.056 29.266 -1.210 RESID 30 (E): H 7.949 7.949 8.146 -0.197 RESID 31 (F): N 118.579 118.579 119.668 -1.089 RESID 31 (F): C 180.110 180.110 177.953 2.157 RESID 31 (F): CA 58.076 58.076 62.379 -4.303 RESID 31 (F): CB 38.857 38.857 38.820 0.037 RESID 31 (F): H 8.446 8.446 8.572 -0.126 RESID 32 (D): N 120.756 120.756 119.755 1.001 RESID 32 (D): C 179.529 179.529 178.701 0.828 RESID 32 (D): CA 58.110 58.110 57.899 0.211 RESID 32 (D): CB 39.697 39.697 41.043 -1.346 RESID 32 (D): H 8.145 8.145 7.806 0.339 RESID 33 (V): N 120.860 120.860 120.976 -0.116 RESID 33 (V): CA 65.870 65.870 66.547 -0.677 RESID 33 (V): CB 30.620 30.620 31.873 -1.253 RESID 33 (V): H 7.382 7.382 7.687 -0.305 RESID 34 (V): C 178.790 178.790 177.402 1.388 RESID 34 (V): CA 66.630 66.630 67.260 -0.630 RESID 34 (V): CB 30.700 30.700 31.158 -0.458 RESID 35 (K): N 118.960 118.960 119.462 -0.502 RESID 35 (K): C 178.650 178.650 178.994 -0.344 RESID 35 (K): CA 61.270 61.270 59.537 1.733 RESID 35 (K): CB 31.029 31.029 32.061 -1.032 RESID 35 (K): H 8.503 8.503 7.589 0.914 RESID 36 (E): N 118.266 118.266 118.754 -0.488 RESID 36 (E): C 179.507 179.507 179.123 0.384 RESID 36 (E): CA 59.297 59.297 58.876 0.421 RESID 36 (E): CB 28.319 28.319 29.265 -0.946 RESID 36 (E): H 7.635 7.635 7.788 -0.153 RESID 37 (S): N 116.774 116.774 116.085 0.689 RESID 37 (S): C 177.020 177.020 176.787 0.233 RESID 37 (S): CA 61.270 61.270 62.056 -0.786 RESID 37 (S): CB 62.454 62.454 63.061 -0.607 RESID 37 (S): H 8.315 8.315 8.413 -0.098 RESID 38 (V): N 122.756 122.756 118.958 3.798 RESID 38 (V): C 178.115 178.115 177.135 0.980 RESID 38 (V): CA 66.460 66.460 65.791 0.669 RESID 38 (V): CB 30.358 30.358 30.731 -0.373 RESID 38 (V): H 8.513 8.513 8.014 0.499 RESID 39 (N): N 119.801 119.801 119.002 0.799 RESID 39 (N): CA 56.730 56.730 56.565 0.165 RESID 39 (N): CB 37.790 37.790 38.067 -0.277 RESID 39 (N): H 8.074 8.074 7.459 0.615 RESID 41 (L): C 178.720 178.720 178.845 -0.125 RESID 41 (L): CA 57.747 57.747 57.928 -0.181 RESID 41 (L): CB 41.620 41.620 42.017 -0.397 RESID 42 (S): N 112.233 112.233 114.616 -2.383 RESID 42 (S): CA 61.270 61.270 62.387 -1.117 RESID 42 (S): CB 62.388 62.388 62.886 -0.498 RESID 42 (S): H 8.288 8.288 7.990 0.298 RESID 43 (E): C 178.560 178.560 178.357 0.203 RESID 43 (E): CA 58.076 58.076 58.691 -0.616 RESID 43 (E): CB 28.790 28.790 29.486 -0.696 RESID 44 (K): N 120.772 120.772 117.799 2.973 RESID 44 (K): C 178.560 178.560 178.919 -0.359 RESID 44 (K): CA 58.405 58.405 57.973 0.432 RESID 44 (K): CB 31.819 31.819 32.207 -0.388 RESID 44 (K): H 8.146 8.146 7.709 0.437 RESID 45 (A): N 119.546 119.546 122.057 -2.511 RESID 45 (A): C 177.160 177.160 179.323 -2.163 RESID 45 (A): CA 53.536 53.536 54.356 -0.820 RESID 45 (A): CB 17.604 17.604 18.387 -0.783 RESID 45 (A): H 8.461 8.461 7.834 0.627 RESID 46 (K): N 115.143 115.143 118.836 -3.693 RESID 46 (K): C 177.940 177.940 177.564 0.376 RESID 46 (K): CA 59.064 59.064 58.197 0.867 RESID 46 (K): CB 32.214 32.214 32.320 -0.106 RESID 46 (K): H 7.254 7.254 7.686 -0.432 RESID 47 (T): N 103.581 103.581 112.283 -8.702 RESID 47 (T): C 173.800 173.800 174.035 -0.235 RESID 47 (T): CA 61.038 61.038 62.666 -1.628 RESID 47 (T): CB 70.514 70.514 69.292 1.222 RESID 47 (T): H 7.385 7.385 7.582 -0.197 RESID 48 (D): N 122.666 122.666 121.151 1.515 RESID 48 (D): CA 50.418 50.418 51.221 -0.803 RESID 48 (D): CB 42.328 42.328 43.516 -1.188 RESID 48 (D): H 8.008 8.008 7.571 0.437 RESID 49 (P): C 179.640 179.640 178.425 1.215 RESID 49 (P): CA 64.197 64.197 65.574 -1.377 RESID 49 (P): CB 31.621 31.621 32.266 -0.645 RESID 50 (Q): N 118.077 118.077 118.865 -0.788 RESID 50 (Q): C 179.180 179.180 177.908 1.272 RESID 50 (Q): CA 58.537 58.537 58.435 0.102 RESID 50 (Q): CB 27.476 27.476 27.948 -0.472 RESID 50 (Q): H 8.305 8.305 7.765 0.540 RESID 51 (A): N 123.795 123.795 121.687 2.108 RESID 51 (A): CA 54.391 54.391 54.643 -0.252 RESID 51 (A): CB 17.209 17.209 18.088 -0.879 RESID 51 (A): H 7.550 7.550 9.010 -1.460 RESID 52 (A): N 119.621 119.621 121.036 -1.415 RESID 52 (A): C 179.710 179.710 179.340 0.370 RESID 52 (A): CA 55.181 55.181 54.977 0.204 RESID 52 (A): CB 17.144 17.144 18.331 -1.187 RESID 52 (A): H 7.691 7.691 8.326 -0.635 RESID 53 (E): N 118.436 118.436 118.465 -0.029 RESID 53 (E): CA 59.099 59.099 58.641 0.458 RESID 53 (E): CB 28.648 28.648 29.334 -0.686 RESID 53 (E): H 7.900 7.900 7.740 0.160 RESID 56 (N): C 177.900 177.900 177.383 0.517 RESID 56 (N): CA 56.430 56.430 56.575 -0.145 RESID 56 (N): CB 37.807 37.807 38.415 -0.608 RESID 57 (K): N 119.673 119.673 119.989 -0.316 RESID 57 (K): C 176.070 176.070 179.010 -2.940 RESID 57 (K): CA 58.669 58.669 58.828 -0.159 RESID 57 (K): CB 36.161 36.161 32.233 3.928 RESID 57 (K): H 8.211 8.211 7.551 0.660 RESID 58 (L): N 122.397 122.397 121.872 0.525 RESID 58 (L): C 178.800 178.800 179.288 -0.488 RESID 58 (L): CA 58.170 58.170 57.941 0.229 RESID 58 (L): CB 42.060 42.060 41.353 0.707 RESID 58 (L): H 8.039 8.039 7.753 0.286 RESID 59 (I): N 118.483 118.483 119.537 -1.054 RESID 59 (I): CA 65.740 65.740 64.192 1.548 RESID 59 (I): CB 37.000 37.000 38.022 -1.022 RESID 59 (I): H 8.181 8.181 8.349 -0.168 RESID 60 (E): N 121.209 121.209 120.812 0.397 RESID 60 (E): C 179.640 179.640 179.049 0.591 RESID 60 (E): CA 59.720 59.720 60.301 -0.581 RESID 60 (E): CB 28.920 28.920 29.419 -0.499 RESID 60 (E): H 8.255 8.255 7.776 0.479 RESID 61 (G): N 109.751 109.751 106.888 2.863 RESID 61 (G): CA 48.050 48.050 47.088 0.962 RESID 61 (G): H 8.532 8.532 8.238 0.294 RESID 62 (Y): N 116.869 116.869 120.930 -4.061 RESID 62 (Y): C 175.430 175.430 179.110 -3.680 RESID 62 (Y): CA 61.560 61.560 61.458 0.102 RESID 62 (Y): CB 37.810 37.810 38.401 -0.591 RESID 62 (Y): H 8.153 8.153 7.744 0.409 RESID 63 (T): N 114.262 114.262 116.782 -2.520 RESID 63 (T): C 174.950 174.950 175.514 -0.564 RESID 63 (T): CA 64.850 64.850 65.540 -0.690 RESID 63 (T): CB 68.770 68.770 68.824 -0.054 RESID 63 (T): H 7.701 7.701 8.341 -0.640 RESID 64 (Y): N 116.321 116.321 119.553 -3.232 RESID 64 (Y): C 175.670 175.670 175.615 0.055 RESID 64 (Y): CA 57.155 57.155 57.358 -0.203 RESID 64 (Y): CB 39.320 39.320 37.471 1.849 RESID 64 (Y): H 8.111 8.111 7.864 0.247 RESID 65 (G): N 110.079 110.079 109.357 0.722 RESID 65 (G): C 174.440 174.440 174.890 -0.450 RESID 65 (G): CA 44.760 44.760 45.406 -0.646 RESID 65 (G): H 7.732 7.732 7.609 0.123 RESID 66 (E): N 121.587 121.587 125.741 -4.154 RESID 66 (E): H 8.646 8.646 8.108 0.538 RESID 68 (R): C 179.340 179.340 178.561 0.779 RESID 68 (R): CA 59.800 59.800 58.752 1.048 RESID 68 (R): CB 28.594 28.594 29.913 -1.319 RESID 69 (K): N 118.590 118.590 119.189 -0.599 RESID 69 (K): CA 58.040 58.040 59.360 -1.320 RESID 69 (K): CB 30.818 30.818 32.201 -1.383 RESID 69 (K): H 7.692 7.692 7.666 0.026 RESID 72 (D): C 179.930 179.930 178.601 1.329 RESID 72 (D): CA 57.089 57.089 57.308 -0.219 RESID 72 (D): CB 39.650 39.650 40.760 -1.110 RESID 73 (S): N 115.050 115.050 115.878 -0.828 RESID 73 (S): C 177.130 177.130 176.294 0.836 RESID 73 (S): CA 61.001 61.001 61.352 -0.351 RESID 73 (S): CB 62.783 62.783 63.050 -0.267 RESID 73 (S): H 8.091 8.091 8.050 0.041 RESID 74 (A): N 122.962 122.962 124.449 -1.487 RESID 74 (A): CA 55.285 55.285 54.985 0.300 RESID 74 (A): CB 16.743 16.743 18.388 -1.645 RESID 74 (A): H 8.338 8.338 7.788 0.550 RESID 75 (L): C 179.350 179.350 178.861 0.489 RESID 75 (L): CA 58.076 58.076 57.148 0.928 RESID 75 (L): CB 39.847 39.847 40.904 -1.057 RESID 76 (S): N 113.256 113.256 114.545 -1.289 RESID 76 (S): CA 61.073 61.073 61.831 -0.758 RESID 76 (S): CB 62.322 62.322 62.517 -0.195 RESID 76 (S): H 7.978 7.978 7.717 0.261 RESID 77 (K): C 179.000 179.000 178.765 0.235 RESID 77 (K): CA 58.210 58.210 59.270 -1.060 RESID 77 (K): CB 31.230 31.230 32.192 -0.962 RESID 78 (I): N 119.678 119.678 119.945 -0.267 RESID 78 (I): C 179.980 179.980 178.096 1.884 RESID 78 (I): CA 66.039 66.039 63.698 2.341 RESID 78 (I): CB 37.350 37.350 36.750 0.600 RESID 78 (I): H 8.215 8.215 7.206 1.009 RESID 79 (E): N 118.412 118.412 120.244 -1.832 RESID 79 (E): C 180.107 180.107 179.071 1.036 RESID 79 (E): CA 59.195 59.195 59.947 -0.752 RESID 79 (E): CB 28.714 28.714 29.302 -0.588 RESID 79 (E): H 8.196 8.196 7.903 0.293 RESID 80 (K): N 119.743 119.743 119.254 0.489 RESID 80 (K): C 179.000 179.000 179.122 -0.122 RESID 80 (K): CA 59.195 59.195 59.525 -0.330 RESID 80 (K): CB 31.424 31.424 32.255 -0.831 RESID 80 (K): H 7.743 7.743 7.510 0.233 RESID 81 (L): N 119.713 119.713 120.626 -0.913 RESID 81 (L): C 179.110 179.110 179.050 0.060 RESID 81 (L): CA 58.113 58.113 57.856 0.257 RESID 81 (L): CB 40.550 40.550 41.095 -0.545 RESID 81 (L): H 8.196 8.196 7.540 0.656 RESID 82 (I): N 119.985 119.985 119.157 0.828 RESID 82 (I): C 178.100 178.100 177.629 0.471 RESID 82 (I): CA 65.810 65.810 65.947 -0.137 RESID 82 (I): CB 36.672 36.672 37.273 -0.601 RESID 82 (I): H 8.345 8.345 7.707 0.638 RESID 83 (E): N 118.503 118.503 119.304 -0.801 RESID 83 (E): CA 59.100 59.100 58.943 0.157 RESID 83 (E): CB 28.780 28.780 29.672 -0.892 RESID 83 (E): H 7.764 7.764 7.795 -0.031 RESID 87 (P): C 177.200 177.200 178.232 -1.032 RESID 87 (P): CA 63.800 63.800 64.474 -0.674 RESID 87 (P): CB 31.230 31.230 32.435 -1.205 RESID 88 (A): N 120.979 120.979 119.727 1.252 RESID 88 (A): C 179.750 179.750 178.938 0.812 RESID 88 (A): CA 52.588 52.588 54.230 -1.642 RESID 88 (A): CB 18.124 18.124 17.196 0.928 RESID 88 (A): H 8.054 8.054 8.469 -0.415 RESID 89 (R): N 118.479 118.479 121.429 -2.950 RESID 89 (R): CA 55.810 55.810 57.242 -1.432 RESID 89 (R): CB 29.042 29.042 30.653 -1.611 RESID 89 (R): H 7.903 7.903 8.470 -0.567 RESID 105 (K): C 176.040 176.040 176.427 -0.387 RESID 105 (K): CA 56.102 56.102 55.024 1.078 RESID 105 (K): CB 31.950 31.950 34.164 -2.214 RESID 106 (I): N 123.032 123.032 123.846 -0.814 RESID 106 (I): C 175.260 175.260 174.821 0.439 RESID 106 (I): CA 61.169 61.169 61.366 -0.197 RESID 106 (I): CB 37.807 37.807 37.266 0.541 RESID 106 (I): H 8.066 8.066 8.342 -0.276 N HA C CA CB H RESID 3 (I): -2.079 ----- 0.122 0.630 -0.258 -0.306 RESID 4 (V): 1.782 ----- ----- -1.460 -0.018 0.473 RESID 9 (N): ----- ----- -0.479 -2.155 ----- ----- RESID 10 (K): -0.085 ----- -0.485 0.145 -1.512 0.146 RESID 11 (E): -0.873 ----- -0.002 0.079 -1.086 0.554 RESID 12 (L): -2.217 ----- ----- -0.575 -1.105 0.324 RESID 13 (L): ----- ----- -0.532 -0.904 -0.032 ----- RESID 14 (L): -3.191 ----- 0.199 -0.476 -1.703 -0.021 RESID 15 (K): -0.528 ----- 0.046 -0.709 -1.297 0.069 RESID 16 (K): 0.384 ----- ----- -0.138 ----- 0.129 RESID 17 (I): 0.016 ----- -0.141 0.034 -1.517 -0.162 RESID 18 (D): 0.007 ----- 0.897 0.623 -1.407 0.778 RESID 19 (S): -0.237 ----- 0.567 0.133 ----- 0.222 RESID 20 (L): 1.163 ----- 1.294 -1.080 -2.214 0.312 RESID 21 (I): 4.964 ----- ----- 1.190 -0.256 0.797 RESID 22 (E): ----- ----- -2.736 -0.218 -0.535 ----- RESID 23 (A): -1.727 ----- ----- -0.287 -1.095 -0.327 RESID 24 (I): ----- ----- 1.027 -0.721 -1.518 ----- RESID 25 (K): 0.695 ----- 0.024 1.526 -0.597 0.846 RESID 26 (K): 0.448 ----- ----- 1.244 -0.383 0.323 RESID 28 (I): ----- ----- 0.494 1.294 -0.854 ----- RESID 29 (A): -2.282 ----- 1.342 -0.673 -0.891 0.117 RESID 30 (E): -0.197 ----- 0.809 -0.470 -1.210 -0.197 RESID 31 (F): -1.089 ----- 2.157 -4.303 0.037 -0.126 RESID 32 (D): 1.001 ----- 0.828 0.211 -1.346 0.339 RESID 33 (V): -0.116 ----- ----- -0.677 -1.253 -0.305 RESID 34 (V): ----- ----- 1.388 -0.630 -0.458 ----- RESID 35 (K): -0.502 ----- -0.344 1.733 -1.032 0.914 RESID 36 (E): -0.488 ----- 0.384 0.421 -0.946 -0.153 RESID 37 (S): 0.689 ----- 0.233 -0.786 -0.607 -0.098 RESID 38 (V): 3.798 ----- 0.980 0.669 -0.373 0.499 RESID 39 (N): 0.799 ----- ----- 0.165 -0.277 0.615 RESID 41 (L): ----- ----- -0.125 -0.181 -0.397 ----- RESID 42 (S): -2.383 ----- ----- -1.117 -0.498 0.298 RESID 43 (E): ----- ----- 0.203 -0.616 -0.696 ----- RESID 44 (K): 2.973 ----- -0.359 0.432 -0.388 0.437 RESID 45 (A): -2.511 ----- -2.163 -0.820 -0.783 0.627 RESID 46 (K): -3.693 ----- 0.376 0.867 -0.106 -0.432 RESID 47 (T): -8.702 ----- -0.235 -1.628 1.222 -0.197 RESID 48 (D): 1.515 ----- ----- -0.803 -1.188 0.437 RESID 49 (P): ----- ----- 1.215 -1.377 -0.645 ----- RESID 50 (Q): -0.788 ----- 1.272 0.102 -0.472 0.540 RESID 51 (A): 2.108 ----- ----- -0.252 -0.879 -1.460 RESID 52 (A): -1.415 ----- 0.370 0.204 -1.187 -0.635 RESID 53 (E): -0.029 ----- ----- 0.458 -0.686 0.160 RESID 56 (N): ----- ----- 0.517 -0.145 -0.608 ----- RESID 57 (K): -0.316 ----- -2.940 -0.159 3.928 0.660 RESID 58 (L): 0.525 ----- -0.488 0.229 0.707 0.286 RESID 59 (I): -1.054 ----- ----- 1.548 -1.022 -0.168 RESID 60 (E): 0.397 ----- 0.591 -0.581 -0.499 0.479 RESID 61 (G): 2.863 ----- ----- 0.962 ----- 0.294 RESID 62 (Y): -4.061 ----- -3.680 0.102 -0.591 0.409 RESID 63 (T): -2.520 ----- -0.564 -0.690 -0.054 -0.640 RESID 64 (Y): -3.232 ----- 0.055 -0.203 1.849 0.247 RESID 65 (G): 0.722 ----- -0.450 -0.646 ----- 0.123 RESID 66 (E): -4.154 ----- ----- ----- ----- 0.538 RESID 68 (R): ----- ----- 0.779 1.048 -1.319 ----- RESID 69 (K): -0.599 ----- ----- -1.320 -1.383 0.026 RESID 72 (D): ----- ----- 1.329 -0.219 -1.110 ----- RESID 73 (S): -0.828 ----- 0.836 -0.351 -0.267 0.041 RESID 74 (A): -1.487 ----- ----- 0.300 -1.645 0.550 RESID 75 (L): ----- ----- 0.489 0.928 -1.057 ----- RESID 76 (S): -1.289 ----- ----- -0.758 -0.195 0.261 RESID 77 (K): ----- ----- 0.235 -1.060 -0.962 ----- RESID 78 (I): -0.267 ----- 1.884 2.341 0.600 1.009 RESID 79 (E): -1.832 ----- 1.036 -0.752 -0.588 0.293 RESID 80 (K): 0.489 ----- -0.122 -0.330 -0.831 0.233 RESID 81 (L): -0.913 ----- 0.060 0.257 -0.545 0.656 RESID 82 (I): 0.828 ----- 0.471 -0.137 -0.601 0.638 RESID 83 (E): -0.801 ----- ----- 0.157 -0.892 -0.031 RESID 87 (P): ----- ----- -1.032 -0.674 -1.205 ----- RESID 88 (A): 1.252 ----- 0.812 -1.642 0.928 -0.415 RESID 89 (R): -2.950 ----- ----- -1.432 -1.611 -0.567 RESID 105 (K): ----- ----- -0.387 1.078 -2.214 ----- RESID 106 (I): -0.814 ----- 0.439 -0.197 0.541 -0.276 DATA CS_STAT_INFO N RMS: 2.175 ppm Count: 59 Average Difference: 0.556 +/- 2.121 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.088 ppm Count: 56 Average Difference: -0.137 +/- 1.089 ppm DATA CS_STAT_INFO CA RMS: 1.011 ppm Count: 75 Average Difference: 0.196 +/- 0.998 ppm DATA CS_STAT_INFO CB RMS: 1.256 ppm Count: 70 Average Difference: 0.542 +/- 1.141 ppm DATA CS_STAT_INFO HN RMS: 0.480 ppm Count: 59 Average Difference: -0.173 +/- 0.451 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (S): C 175.116 175.116 176.215 -1.099 RESID 2 (S): CA 58.724 58.724 60.643 -1.919 RESID 2 (S): CB 68.486 68.486 63.337 5.149 RESID 3 (I): N 121.831 121.831 122.451 -0.620 RESID 3 (I): C 177.161 177.161 177.859 -0.698 RESID 3 (I): CA 63.327 63.327 62.260 1.067 RESID 3 (I): CB 37.515 37.515 37.754 -0.239 RESID 3 (I): H 7.879 7.879 7.956 -0.077 RESID 4 (V): N 121.833 121.833 119.772 2.061 RESID 4 (V): CA 63.551 63.551 64.845 -1.294 RESID 4 (V): CB 31.312 31.312 31.549 -0.237 RESID 4 (V): H 7.865 7.865 8.111 -0.246 RESID 9 (N): C 176.669 176.669 177.185 -0.516 RESID 9 (N): CA 54.193 54.193 56.560 -2.367 RESID 10 (K): N 120.745 120.745 120.193 0.552 RESID 10 (K): C 178.083 178.083 178.681 -0.598 RESID 10 (K): CA 59.382 59.382 59.666 -0.284 RESID 10 (K): CB 30.722 30.722 32.514 -1.792 RESID 10 (K): H 8.283 8.283 8.137 0.146 RESID 11 (E): N 118.409 118.409 119.620 -1.211 RESID 11 (E): C 178.993 178.993 178.692 0.301 RESID 11 (E): CA 59.182 59.182 59.237 -0.055 RESID 11 (E): CB 28.648 28.648 29.703 -1.056 RESID 11 (E): H 8.194 8.194 7.755 0.439 RESID 12 (L): N 119.122 119.122 121.267 -2.145 RESID 12 (L): CA 57.650 57.650 58.226 -0.576 RESID 12 (L): CB 40.880 40.880 41.930 -1.050 RESID 12 (L): H 7.911 7.911 7.562 0.349 RESID 13 (L): C 178.370 178.370 178.845 -0.475 RESID 13 (L): CA 57.221 57.221 58.099 -0.878 RESID 13 (L): CB 41.098 41.098 40.750 0.348 RESID 14 (L): N 117.947 117.947 121.408 -3.461 RESID 14 (L): C 178.800 178.800 178.538 0.262 RESID 14 (L): CA 58.142 58.142 58.413 -0.271 RESID 14 (L): CB 39.913 39.913 41.529 -1.616 RESID 14 (L): H 8.182 8.182 8.048 0.134 RESID 15 (K): N 117.826 117.826 118.349 -0.523 RESID 15 (K): C 178.890 178.890 178.929 -0.039 RESID 15 (K): CA 59.034 59.034 60.158 -1.124 RESID 15 (K): CB 31.015 31.015 32.126 -1.111 RESID 15 (K): H 8.016 8.016 7.962 0.054 RESID 16 (K): N 119.743 119.743 118.378 1.365 RESID 16 (K): CA 58.395 58.395 57.885 0.510 RESID 16 (K): H 7.743 7.743 7.451 0.292 RESID 17 (I): N 120.972 120.972 120.666 0.306 RESID 17 (I): C 177.354 177.354 177.467 -0.113 RESID 17 (I): CA 65.323 65.323 65.220 0.103 RESID 17 (I): CB 36.470 36.470 37.795 -1.325 RESID 17 (I): H 8.197 8.197 8.296 -0.099 RESID 18 (D): N 120.128 120.128 120.616 -0.488 RESID 18 (D): C 179.507 179.507 178.559 0.948 RESID 18 (D): CA 57.800 57.800 57.686 0.114 RESID 18 (D): CB 39.368 39.368 40.821 -1.453 RESID 18 (D): H 8.528 8.528 8.469 0.059 RESID 19 (S): N 115.707 115.707 115.673 0.034 RESID 19 (S): C 176.851 176.851 176.303 0.548 RESID 19 (S): CA 61.650 61.650 61.390 0.260 RESID 19 (S): H 8.034 8.034 7.666 0.368 RESID 20 (L): N 124.274 124.274 123.961 0.313 RESID 20 (L): C 179.036 179.036 177.834 1.202 RESID 20 (L): CA 57.250 57.250 58.187 -0.937 RESID 20 (L): CB 39.828 39.828 41.761 -1.933 RESID 20 (L): H 7.673 7.673 7.505 0.168 RESID 21 (I): N 119.928 119.928 114.233 5.695 RESID 21 (I): CA 65.880 65.880 64.570 1.310 RESID 21 (I): CB 37.130 37.130 37.343 -0.213 RESID 21 (I): H 8.234 8.234 7.499 0.735 RESID 22 (E): C 176.187 176.187 178.851 -2.664 RESID 22 (E): CA 59.220 59.220 59.181 0.039 RESID 22 (E): CB 28.710 28.710 29.503 -0.793 RESID 23 (A): N 120.687 120.687 122.213 -1.526 RESID 23 (A): CA 54.776 54.776 55.107 -0.331 RESID 23 (A): CB 17.269 17.269 18.442 -1.173 RESID 23 (A): H 7.552 7.552 8.496 -0.944 RESID 24 (I): C 178.800 178.800 177.759 1.041 RESID 24 (I): CA 64.460 64.460 64.341 0.119 RESID 24 (I): CB 36.228 36.228 37.719 -1.491 RESID 25 (K): N 120.633 120.633 119.410 1.223 RESID 25 (K): C 178.897 178.897 178.891 0.006 RESID 25 (K): CA 60.480 60.480 59.085 1.395 RESID 25 (K): CB 31.340 31.340 32.010 -0.670 RESID 25 (K): H 8.624 8.624 7.579 1.045 RESID 26 (K): N 119.711 119.711 119.263 0.448 RESID 26 (K): CA 59.290 59.290 58.255 1.034 RESID 26 (K): CB 31.410 31.410 31.773 -0.363 RESID 26 (K): H 7.744 7.744 7.279 0.465 RESID 28 (I): C 177.780 177.780 177.202 0.578 RESID 28 (I): CA 66.300 66.300 64.319 1.981 RESID 28 (I): CB 36.820 36.820 37.743 -0.923 RESID 29 (A): N 120.160 120.160 122.142 -1.982 RESID 29 (A): C 181.050 181.050 179.730 1.320 RESID 29 (A): CA 54.758 54.758 55.426 -0.668 RESID 29 (A): CB 17.138 17.138 17.961 -0.823 RESID 29 (A): H 7.549 7.549 7.481 0.068 RESID 30 (E): N 118.889 118.889 119.226 -0.337 RESID 30 (E): C 179.960 179.960 179.103 0.857 RESID 30 (E): CA 58.376 58.376 59.032 -0.656 RESID 30 (E): CB 28.056 28.056 29.116 -1.060 RESID 30 (E): H 7.949 7.949 8.039 -0.090 RESID 31 (F): N 118.579 118.579 118.940 -0.361 RESID 31 (F): C 180.110 180.110 178.246 1.864 RESID 31 (F): CA 58.076 58.076 62.234 -4.158 RESID 31 (F): CB 38.857 38.857 38.756 0.101 RESID 31 (F): H 8.446 8.446 7.997 0.449 RESID 32 (D): N 120.756 120.756 119.342 1.414 RESID 32 (D): C 179.529 179.529 178.440 1.089 RESID 32 (D): CA 58.110 58.110 57.694 0.416 RESID 32 (D): CB 39.697 39.697 40.909 -1.212 RESID 32 (D): H 8.145 8.145 7.817 0.328 RESID 33 (V): N 120.860 120.860 120.635 0.225 RESID 33 (V): CA 65.870 65.870 66.679 -0.809 RESID 33 (V): CB 30.620 30.620 31.892 -1.272 RESID 33 (V): H 7.382 7.382 8.080 -0.698 RESID 34 (V): C 178.790 178.790 177.390 1.400 RESID 34 (V): CA 66.630 66.630 66.973 -0.343 RESID 34 (V): CB 30.700 30.700 31.122 -0.422 RESID 35 (K): N 118.960 118.960 120.224 -1.264 RESID 35 (K): C 178.650 178.650 178.949 -0.299 RESID 35 (K): CA 61.270 61.270 59.839 1.431 RESID 35 (K): CB 31.029 31.029 32.215 -1.186 RESID 35 (K): H 8.503 8.503 7.886 0.617 RESID 36 (E): N 118.266 118.266 118.379 -0.113 RESID 36 (E): C 179.507 179.507 179.221 0.286 RESID 36 (E): CA 59.297 59.297 58.238 1.059 RESID 36 (E): CB 28.319 28.319 29.016 -0.697 RESID 36 (E): H 7.635 7.635 7.695 -0.060 RESID 37 (S): N 116.774 116.774 116.250 0.524 RESID 37 (S): C 177.020 177.020 176.843 0.177 RESID 37 (S): CA 61.270 61.270 62.106 -0.836 RESID 37 (S): CB 62.454 62.454 63.099 -0.645 RESID 37 (S): H 8.315 8.315 8.119 0.196 RESID 38 (V): N 122.756 122.756 118.279 4.477 RESID 38 (V): C 178.115 178.115 177.175 0.940 RESID 38 (V): CA 66.460 66.460 65.929 0.531 RESID 38 (V): CB 30.358 30.358 31.072 -0.714 RESID 38 (V): H 8.513 8.513 8.046 0.467 RESID 39 (N): N 119.801 119.801 119.268 0.533 RESID 39 (N): CA 56.730 56.730 56.260 0.470 RESID 39 (N): CB 37.790 37.790 38.261 -0.471 RESID 39 (N): H 8.074 8.074 7.565 0.509 RESID 41 (L): C 178.720 178.720 178.650 0.070 RESID 41 (L): CA 57.747 57.747 57.777 -0.030 RESID 41 (L): CB 41.620 41.620 41.887 -0.267 RESID 42 (S): N 112.233 112.233 114.871 -2.638 RESID 42 (S): CA 61.270 61.270 62.388 -1.118 RESID 42 (S): CB 62.388 62.388 62.679 -0.291 RESID 42 (S): H 8.288 8.288 7.995 0.293 RESID 43 (E): C 178.560 178.560 178.597 -0.037 RESID 43 (E): CA 58.076 58.076 58.844 -0.768 RESID 43 (E): CB 28.790 28.790 29.365 -0.575 RESID 44 (K): N 120.772 120.772 117.899 2.873 RESID 44 (K): C 178.560 178.560 179.232 -0.672 RESID 44 (K): CA 58.405 58.405 58.231 0.174 RESID 44 (K): CB 31.819 31.819 31.951 -0.132 RESID 44 (K): H 8.146 8.146 7.819 0.327 RESID 45 (A): N 119.546 119.546 121.781 -2.235 RESID 45 (A): C 177.160 177.160 179.106 -1.946 RESID 45 (A): CA 53.536 53.536 54.495 -0.959 RESID 45 (A): CB 17.604 17.604 18.243 -0.639 RESID 45 (A): H 8.461 8.461 8.048 0.413 RESID 46 (K): N 115.143 115.143 119.413 -4.270 RESID 46 (K): C 177.940 177.940 177.465 0.475 RESID 46 (K): CA 59.064 59.064 58.492 0.571 RESID 46 (K): CB 32.214 32.214 32.259 -0.045 RESID 46 (K): H 7.254 7.254 7.711 -0.457 RESID 47 (T): N 103.581 103.581 112.754 -9.173 RESID 47 (T): C 173.800 173.800 173.575 0.225 RESID 47 (T): CA 61.038 61.038 62.430 -1.392 RESID 47 (T): CB 70.514 70.514 69.251 1.264 RESID 47 (T): H 7.385 7.385 7.554 -0.169 RESID 48 (D): N 122.666 122.666 121.664 1.002 RESID 48 (D): CA 50.418 50.418 51.485 -1.067 RESID 48 (D): CB 42.328 42.328 43.849 -1.521 RESID 48 (D): H 8.008 8.008 7.582 0.426 RESID 49 (P): C 179.640 179.640 178.609 1.031 RESID 49 (P): CA 64.197 64.197 65.131 -0.934 RESID 49 (P): CB 31.621 31.621 32.508 -0.887 RESID 50 (Q): N 118.077 118.077 118.548 -0.471 RESID 50 (Q): C 179.180 179.180 178.328 0.852 RESID 50 (Q): CA 58.537 58.537 58.440 0.097 RESID 50 (Q): CB 27.476 27.476 27.877 -0.401 RESID 50 (Q): H 8.305 8.305 7.940 0.365 RESID 51 (A): N 123.795 123.795 121.966 1.829 RESID 51 (A): CA 54.391 54.391 54.586 -0.195 RESID 51 (A): CB 17.209 17.209 18.169 -0.960 RESID 51 (A): H 7.550 7.550 8.788 -1.238 RESID 52 (A): N 119.621 119.621 120.487 -0.866 RESID 52 (A): C 179.710 179.710 179.130 0.580 RESID 52 (A): CA 55.181 55.181 55.258 -0.077 RESID 52 (A): CB 17.144 17.144 18.177 -1.033 RESID 52 (A): H 7.691 7.691 8.248 -0.557 RESID 53 (E): N 118.436 118.436 118.458 -0.022 RESID 53 (E): CA 59.099 59.099 59.050 0.049 RESID 53 (E): CB 28.648 28.648 29.234 -0.586 RESID 53 (E): H 7.900 7.900 7.745 0.155 RESID 56 (N): C 177.900 177.900 177.862 0.038 RESID 56 (N): CA 56.430 56.430 56.431 -0.001 RESID 56 (N): CB 37.807 37.807 38.378 -0.571 RESID 57 (K): N 119.673 119.673 119.991 -0.318 RESID 57 (K): C 176.070 176.070 178.984 -2.914 RESID 57 (K): CA 58.669 58.669 59.048 -0.379 RESID 57 (K): CB 36.161 36.161 32.492 3.669 RESID 57 (K): H 8.211 8.211 7.460 0.751 RESID 58 (L): N 122.397 122.397 121.548 0.849 RESID 58 (L): C 178.800 178.800 179.181 -0.381 RESID 58 (L): CA 58.170 58.170 57.997 0.173 RESID 58 (L): CB 42.060 42.060 41.336 0.724 RESID 58 (L): H 8.039 8.039 7.998 0.041 RESID 59 (I): N 118.483 118.483 119.545 -1.062 RESID 59 (I): CA 65.740 65.740 63.869 1.871 RESID 59 (I): CB 37.000 37.000 38.005 -1.006 RESID 59 (I): H 8.181 8.181 8.321 -0.140 RESID 60 (E): N 121.209 121.209 120.939 0.270 RESID 60 (E): C 179.640 179.640 179.776 -0.136 RESID 60 (E): CA 59.720 59.720 59.648 0.072 RESID 60 (E): CB 28.920 28.920 29.388 -0.468 RESID 60 (E): H 8.255 8.255 7.735 0.520 RESID 61 (G): N 109.751 109.751 107.664 2.087 RESID 61 (G): CA 48.050 48.050 46.903 1.147 RESID 61 (G): H 8.532 8.532 8.231 0.301 RESID 62 (Y): N 116.869 116.869 121.842 -4.973 RESID 62 (Y): C 175.430 175.430 178.518 -3.088 RESID 62 (Y): CA 61.560 61.560 60.960 0.600 RESID 62 (Y): CB 37.810 37.810 38.773 -0.963 RESID 62 (Y): H 8.153 8.153 7.661 0.492 RESID 63 (T): N 114.262 114.262 115.721 -1.459 RESID 63 (T): C 174.950 174.950 175.535 -0.585 RESID 63 (T): CA 64.850 64.850 65.294 -0.444 RESID 63 (T): CB 68.770 68.770 68.660 0.110 RESID 63 (T): H 7.701 7.701 8.378 -0.677 RESID 64 (Y): N 116.321 116.321 119.684 -3.363 RESID 64 (Y): C 175.670 175.670 175.572 0.098 RESID 64 (Y): CA 57.155 57.155 57.081 0.074 RESID 64 (Y): CB 39.320 39.320 38.028 1.292 RESID 64 (Y): H 8.111 8.111 7.689 0.422 RESID 65 (G): N 110.079 110.079 109.474 0.605 RESID 65 (G): C 174.440 174.440 174.779 -0.339 RESID 65 (G): CA 44.760 44.760 45.288 -0.527 RESID 65 (G): H 7.732 7.732 7.678 0.054 RESID 66 (E): N 121.587 121.587 125.394 -3.807 RESID 66 (E): H 8.646 8.646 8.077 0.569 RESID 68 (R): C 179.340 179.340 178.132 1.208 RESID 68 (R): CA 59.800 59.800 58.508 1.292 RESID 68 (R): CB 28.594 28.594 30.224 -1.630 RESID 69 (K): N 118.590 118.590 119.741 -1.151 RESID 69 (K): CA 58.040 58.040 59.220 -1.180 RESID 69 (K): CB 30.818 30.818 32.151 -1.333 RESID 69 (K): H 7.692 7.692 7.271 0.421 RESID 72 (D): C 179.930 179.930 178.666 1.264 RESID 72 (D): CA 57.089 57.089 57.630 -0.541 RESID 72 (D): CB 39.650 39.650 40.583 -0.932 RESID 73 (S): N 115.050 115.050 115.775 -0.725 RESID 73 (S): C 177.130 177.130 176.235 0.895 RESID 73 (S): CA 61.001 61.001 61.546 -0.545 RESID 73 (S): CB 62.783 62.783 62.972 -0.189 RESID 73 (S): H 8.091 8.091 8.219 -0.128 RESID 74 (A): N 122.962 122.962 124.858 -1.896 RESID 74 (A): CA 55.285 55.285 54.976 0.309 RESID 74 (A): CB 16.743 16.743 18.413 -1.670 RESID 74 (A): H 8.338 8.338 7.572 0.766 RESID 75 (L): C 179.350 179.350 178.952 0.398 RESID 75 (L): CA 58.076 58.076 57.093 0.983 RESID 75 (L): CB 39.847 39.847 40.886 -1.039 RESID 76 (S): N 113.256 113.256 114.271 -1.015 RESID 76 (S): CA 61.073 61.073 61.975 -0.902 RESID 76 (S): CB 62.322 62.322 62.640 -0.318 RESID 76 (S): H 7.978 7.978 7.919 0.059 RESID 77 (K): C 179.000 179.000 178.219 0.781 RESID 77 (K): CA 58.210 58.210 59.263 -1.053 RESID 77 (K): CB 31.230 31.230 32.332 -1.102 RESID 78 (I): N 119.678 119.678 119.031 0.647 RESID 78 (I): C 179.980 179.980 178.161 1.819 RESID 78 (I): CA 66.039 66.039 64.168 1.871 RESID 78 (I): CB 37.350 37.350 37.095 0.255 RESID 78 (I): H 8.215 8.215 7.217 0.998 RESID 79 (E): N 118.412 118.412 119.802 -1.390 RESID 79 (E): C 180.107 180.107 178.855 1.252 RESID 79 (E): CA 59.195 59.195 59.434 -0.239 RESID 79 (E): CB 28.714 28.714 28.578 0.136 RESID 79 (E): H 8.196 8.196 8.090 0.106 RESID 80 (K): N 119.743 119.743 119.812 -0.069 RESID 80 (K): C 179.000 179.000 178.443 0.557 RESID 80 (K): CA 59.195 59.195 59.449 -0.254 RESID 80 (K): CB 31.424 31.424 32.404 -0.980 RESID 80 (K): H 7.743 7.743 7.388 0.355 RESID 81 (L): N 119.713 119.713 121.237 -1.524 RESID 81 (L): C 179.110 179.110 178.990 0.120 RESID 81 (L): CA 58.113 58.113 57.539 0.574 RESID 81 (L): CB 40.550 40.550 41.517 -0.967 RESID 81 (L): H 8.196 8.196 7.498 0.698 RESID 82 (I): N 119.985 119.985 119.351 0.634 RESID 82 (I): C 178.100 178.100 178.242 -0.142 RESID 82 (I): CA 65.810 65.810 65.713 0.097 RESID 82 (I): CB 36.672 36.672 37.584 -0.912 RESID 82 (I): H 8.345 8.345 7.900 0.445 RESID 83 (E): N 118.503 118.503 118.538 -0.035 RESID 83 (E): CA 59.100 59.100 59.242 -0.142 RESID 83 (E): CB 28.780 28.780 29.204 -0.424 RESID 83 (E): H 7.764 7.764 7.885 -0.121 RESID 87 (P): C 177.200 177.200 176.080 1.120 RESID 87 (P): CA 63.800 63.800 63.530 0.270 RESID 87 (P): CB 31.230 31.230 32.099 -0.869 RESID 88 (A): N 120.979 120.979 121.594 -0.615 RESID 88 (A): C 179.750 179.750 176.080 3.670 RESID 88 (A): CA 52.588 52.588 51.658 0.930 RESID 88 (A): CB 18.124 18.124 20.280 -2.156 RESID 88 (A): H 8.054 8.054 7.553 0.501 RESID 89 (R): N 118.479 118.479 122.526 -4.047 RESID 89 (R): CA 55.810 55.810 55.971 -0.161 RESID 89 (R): CB 29.042 29.042 32.487 -3.445 RESID 89 (R): H 7.903 7.903 8.428 -0.525 RESID 105 (K): C 176.040 176.040 177.509 -1.469 RESID 105 (K): CA 56.102 56.102 57.704 -1.602 RESID 105 (K): CB 31.950 31.950 33.901 -1.951 RESID 106 (I): N 123.032 123.032 116.297 6.735 RESID 106 (I): C 175.260 175.260 176.943 -1.683 RESID 106 (I): CA 61.169 61.169 62.760 -1.591 RESID 106 (I): CB 37.807 37.807 38.657 -0.850 RESID 106 (I): H 8.066 8.066 7.889 0.177 N HA C CA CB H RESID 3 (I): -0.620 ----- -0.698 1.067 -0.239 -0.077 RESID 4 (V): 2.061 ----- ----- -1.294 -0.237 -0.246 RESID 9 (N): ----- ----- -0.516 -2.367 ----- ----- RESID 10 (K): 0.552 ----- -0.598 -0.284 -1.792 0.146 RESID 11 (E): -1.211 ----- 0.301 -0.055 -1.056 0.439 RESID 12 (L): -2.145 ----- ----- -0.576 -1.050 0.349 RESID 13 (L): ----- ----- -0.475 -0.878 0.348 ----- RESID 14 (L): -3.461 ----- 0.262 -0.271 -1.616 0.134 RESID 15 (K): -0.523 ----- -0.039 -1.124 -1.111 0.054 RESID 16 (K): 1.365 ----- ----- 0.510 ----- 0.292 RESID 17 (I): 0.306 ----- -0.113 0.103 -1.325 -0.099 RESID 18 (D): -0.488 ----- 0.948 0.114 -1.453 0.059 RESID 19 (S): 0.034 ----- 0.548 0.260 ----- 0.368 RESID 20 (L): 0.313 ----- 1.202 -0.937 -1.933 0.168 RESID 21 (I): 5.695 ----- ----- 1.310 -0.213 0.735 RESID 22 (E): ----- ----- -2.664 0.039 -0.793 ----- RESID 23 (A): -1.526 ----- ----- -0.331 -1.173 -0.944 RESID 24 (I): ----- ----- 1.041 0.119 -1.491 ----- RESID 25 (K): 1.223 ----- 0.006 1.395 -0.670 1.045 RESID 26 (K): 0.448 ----- ----- 1.034 -0.363 0.465 RESID 28 (I): ----- ----- 0.578 1.981 -0.923 ----- RESID 29 (A): -1.982 ----- 1.320 -0.668 -0.823 0.068 RESID 30 (E): -0.337 ----- 0.857 -0.656 -1.060 -0.090 RESID 31 (F): -0.361 ----- 1.864 -4.158 0.101 0.449 RESID 32 (D): 1.414 ----- 1.089 0.416 -1.212 0.328 RESID 33 (V): 0.225 ----- ----- -0.809 -1.272 -0.698 RESID 34 (V): ----- ----- 1.400 -0.343 -0.422 ----- RESID 35 (K): -1.264 ----- -0.299 1.431 -1.186 0.617 RESID 36 (E): -0.113 ----- 0.286 1.059 -0.697 -0.060 RESID 37 (S): 0.524 ----- 0.177 -0.836 -0.645 0.196 RESID 38 (V): 4.477 ----- 0.940 0.531 -0.714 0.467 RESID 39 (N): 0.533 ----- ----- 0.470 -0.471 0.509 RESID 41 (L): ----- ----- 0.070 -0.030 -0.267 ----- RESID 42 (S): -2.638 ----- ----- -1.118 -0.291 0.293 RESID 43 (E): ----- ----- -0.037 -0.768 -0.575 ----- RESID 44 (K): 2.873 ----- -0.672 0.174 -0.132 0.327 RESID 45 (A): -2.235 ----- -1.946 -0.959 -0.639 0.413 RESID 46 (K): -4.270 ----- 0.475 0.571 -0.045 -0.457 RESID 47 (T): -9.173 ----- 0.225 -1.392 1.264 -0.169 RESID 48 (D): 1.002 ----- ----- -1.067 -1.521 0.426 RESID 49 (P): ----- ----- 1.031 -0.934 -0.887 ----- RESID 50 (Q): -0.471 ----- 0.852 0.097 -0.401 0.365 RESID 51 (A): 1.829 ----- ----- -0.195 -0.960 -1.238 RESID 52 (A): -0.866 ----- 0.580 -0.077 -1.033 -0.557 RESID 53 (E): -0.022 ----- ----- 0.049 -0.586 0.155 RESID 56 (N): ----- ----- 0.038 -0.001 -0.571 ----- RESID 57 (K): -0.318 ----- -2.914 -0.379 3.669 0.751 RESID 58 (L): 0.849 ----- -0.381 0.173 0.724 0.041 RESID 59 (I): -1.062 ----- ----- 1.871 -1.006 -0.140 RESID 60 (E): 0.270 ----- -0.136 0.072 -0.468 0.520 RESID 61 (G): 2.087 ----- ----- 1.147 ----- 0.301 RESID 62 (Y): -4.973 ----- -3.088 0.600 -0.963 0.492 RESID 63 (T): -1.459 ----- -0.585 -0.444 0.110 -0.677 RESID 64 (Y): -3.363 ----- 0.098 0.074 1.292 0.422 RESID 65 (G): 0.605 ----- -0.339 -0.527 ----- 0.054 RESID 66 (E): -3.807 ----- ----- ----- ----- 0.569 RESID 68 (R): ----- ----- 1.208 1.292 -1.630 ----- RESID 69 (K): -1.151 ----- ----- -1.180 -1.333 0.421 RESID 72 (D): ----- ----- 1.264 -0.541 -0.932 ----- RESID 73 (S): -0.725 ----- 0.895 -0.545 -0.189 -0.128 RESID 74 (A): -1.896 ----- ----- 0.309 -1.670 0.766 RESID 75 (L): ----- ----- 0.398 0.983 -1.039 ----- RESID 76 (S): -1.015 ----- ----- -0.902 -0.318 0.059 RESID 77 (K): ----- ----- 0.781 -1.053 -1.102 ----- RESID 78 (I): 0.647 ----- 1.819 1.871 0.255 0.998 RESID 79 (E): -1.390 ----- 1.252 -0.239 0.136 0.106 RESID 80 (K): -0.069 ----- 0.557 -0.254 -0.980 0.355 RESID 81 (L): -1.524 ----- 0.120 0.574 -0.967 0.698 RESID 82 (I): 0.634 ----- -0.142 0.097 -0.912 0.445 RESID 83 (E): -0.035 ----- ----- -0.142 -0.424 -0.121 RESID 87 (P): ----- ----- 1.120 0.270 -0.869 ----- RESID 88 (A): -0.615 ----- 3.670 0.930 -2.156 0.501 RESID 89 (R): -4.047 ----- ----- -0.161 -3.445 -0.525 RESID 105 (K): ----- ----- -1.469 -1.602 -1.951 ----- RESID 106 (I): 6.735 ----- -1.683 -1.591 -0.850 0.177 DATA CS_STAT_INFO N RMS: 2.441 ppm Count: 59 Average Difference: 0.414 +/- 2.426 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.187 ppm Count: 56 Average Difference: -0.167 +/- 1.186 ppm DATA CS_STAT_INFO CA RMS: 1.018 ppm Count: 75 Average Difference: 0.141 +/- 1.015 ppm DATA CS_STAT_INFO CB RMS: 1.304 ppm Count: 70 Average Difference: 0.629 +/- 1.151 ppm DATA CS_STAT_INFO HN RMS: 0.474 ppm Count: 59 Average Difference: -0.175 +/- 0.444 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (S): C 175.116 175.116 176.104 -0.988 RESID 2 (S): CA 58.724 58.724 60.235 -1.511 RESID 2 (S): CB 68.486 68.486 63.362 5.124 RESID 3 (I): N 121.831 121.831 123.351 -1.520 RESID 3 (I): C 177.161 177.161 177.692 -0.531 RESID 3 (I): CA 63.327 63.327 63.180 0.147 RESID 3 (I): CB 37.515 37.515 37.719 -0.204 RESID 3 (I): H 7.879 7.879 7.896 -0.017 RESID 4 (V): N 121.833 121.833 118.864 2.969 RESID 4 (V): CA 63.551 63.551 64.874 -1.323 RESID 4 (V): CB 31.312 31.312 31.478 -0.166 RESID 4 (V): H 7.865 7.865 8.104 -0.239 RESID 9 (N): C 176.669 176.669 176.978 -0.309 RESID 9 (N): CA 54.193 54.193 56.376 -2.183 RESID 10 (K): N 120.745 120.745 120.669 0.076 RESID 10 (K): C 178.083 178.083 178.561 -0.478 RESID 10 (K): CA 59.382 59.382 59.888 -0.506 RESID 10 (K): CB 30.722 30.722 32.433 -1.711 RESID 10 (K): H 8.283 8.283 8.114 0.169 RESID 11 (E): N 118.409 118.409 119.307 -0.898 RESID 11 (E): C 178.993 178.993 178.770 0.223 RESID 11 (E): CA 59.182 59.182 59.288 -0.106 RESID 11 (E): CB 28.648 28.648 29.711 -1.063 RESID 11 (E): H 8.194 8.194 7.834 0.360 RESID 12 (L): N 119.122 119.122 120.991 -1.869 RESID 12 (L): CA 57.650 57.650 58.130 -0.480 RESID 12 (L): CB 40.880 40.880 41.932 -1.052 RESID 12 (L): H 7.911 7.911 7.523 0.388 RESID 13 (L): C 178.370 178.370 178.763 -0.393 RESID 13 (L): CA 57.221 57.221 58.101 -0.880 RESID 13 (L): CB 41.098 41.098 40.788 0.310 RESID 14 (L): N 117.947 117.947 121.790 -3.843 RESID 14 (L): C 178.800 178.800 178.495 0.305 RESID 14 (L): CA 58.142 58.142 58.522 -0.380 RESID 14 (L): CB 39.913 39.913 41.704 -1.791 RESID 14 (L): H 8.182 8.182 8.013 0.169 RESID 15 (K): N 117.826 117.826 118.246 -0.420 RESID 15 (K): C 178.890 178.890 179.010 -0.120 RESID 15 (K): CA 59.034 59.034 60.033 -0.999 RESID 15 (K): CB 31.015 31.015 31.953 -0.938 RESID 15 (K): H 8.016 8.016 8.014 0.002 RESID 16 (K): N 119.743 119.743 120.457 -0.714 RESID 16 (K): CA 58.395 58.395 58.858 -0.463 RESID 16 (K): H 7.743 7.743 7.652 0.091 RESID 17 (I): N 120.972 120.972 119.347 1.625 RESID 17 (I): C 177.354 177.354 177.519 -0.165 RESID 17 (I): CA 65.323 65.323 64.948 0.375 RESID 17 (I): CB 36.470 36.470 37.961 -1.491 RESID 17 (I): H 8.197 8.197 8.037 0.160 RESID 18 (D): N 120.128 120.128 120.895 -0.767 RESID 18 (D): C 179.507 179.507 178.533 0.974 RESID 18 (D): CA 57.800 57.800 57.698 0.102 RESID 18 (D): CB 39.368 39.368 40.786 -1.418 RESID 18 (D): H 8.528 8.528 8.417 0.111 RESID 19 (S): N 115.707 115.707 115.814 -0.107 RESID 19 (S): C 176.851 176.851 176.297 0.554 RESID 19 (S): CA 61.650 61.650 61.595 0.055 RESID 19 (S): H 8.034 8.034 7.842 0.192 RESID 20 (L): N 124.274 124.274 123.419 0.855 RESID 20 (L): C 179.036 179.036 177.930 1.106 RESID 20 (L): CA 57.250 57.250 58.278 -1.028 RESID 20 (L): CB 39.828 39.828 41.966 -2.138 RESID 20 (L): H 7.673 7.673 7.345 0.328 RESID 21 (I): N 119.928 119.928 114.602 5.326 RESID 21 (I): CA 65.880 65.880 64.737 1.143 RESID 21 (I): CB 37.130 37.130 37.256 -0.126 RESID 21 (I): H 8.234 8.234 7.781 0.453 RESID 22 (E): C 176.187 176.187 178.556 -2.369 RESID 22 (E): CA 59.220 59.220 59.361 -0.141 RESID 22 (E): CB 28.710 28.710 29.594 -0.884 RESID 23 (A): N 120.687 120.687 122.273 -1.586 RESID 23 (A): CA 54.776 54.776 55.101 -0.325 RESID 23 (A): CB 17.269 17.269 18.431 -1.162 RESID 23 (A): H 7.552 7.552 8.015 -0.463 RESID 24 (I): C 178.800 178.800 177.662 1.138 RESID 24 (I): CA 64.460 64.460 65.177 -0.717 RESID 24 (I): CB 36.228 36.228 37.885 -1.657 RESID 25 (K): N 120.633 120.633 120.279 0.354 RESID 25 (K): C 178.897 178.897 178.842 0.055 RESID 25 (K): CA 60.480 60.480 59.144 1.336 RESID 25 (K): CB 31.340 31.340 31.901 -0.561 RESID 25 (K): H 8.624 8.624 7.885 0.739 RESID 26 (K): N 119.711 119.711 119.015 0.696 RESID 26 (K): CA 59.290 59.290 58.207 1.083 RESID 26 (K): CB 31.410 31.410 31.714 -0.304 RESID 26 (K): H 7.744 7.744 7.380 0.364 RESID 28 (I): C 177.780 177.780 177.716 0.064 RESID 28 (I): CA 66.300 66.300 64.987 1.313 RESID 28 (I): CB 36.820 36.820 37.281 -0.461 RESID 29 (A): N 120.160 120.160 122.063 -1.903 RESID 29 (A): C 181.050 181.050 179.970 1.080 RESID 29 (A): CA 54.758 54.758 55.426 -0.668 RESID 29 (A): CB 17.138 17.138 18.040 -0.901 RESID 29 (A): H 7.549 7.549 7.566 -0.017 RESID 30 (E): N 118.889 118.889 118.661 0.228 RESID 30 (E): C 179.960 179.960 178.865 1.095 RESID 30 (E): CA 58.376 58.376 58.572 -0.196 RESID 30 (E): CB 28.056 28.056 29.028 -0.972 RESID 30 (E): H 7.949 7.949 8.017 -0.068 RESID 31 (F): N 118.579 118.579 119.986 -1.407 RESID 31 (F): C 180.110 180.110 177.977 2.133 RESID 31 (F): CA 58.076 58.076 61.717 -3.641 RESID 31 (F): CB 38.857 38.857 38.283 0.574 RESID 31 (F): H 8.446 8.446 7.896 0.550 RESID 32 (D): N 120.756 120.756 119.203 1.553 RESID 32 (D): C 179.529 179.529 178.714 0.815 RESID 32 (D): CA 58.110 58.110 57.623 0.487 RESID 32 (D): CB 39.697 39.697 40.894 -1.197 RESID 32 (D): H 8.145 8.145 7.787 0.358 RESID 33 (V): N 120.860 120.860 120.860 0.000 RESID 33 (V): CA 65.870 65.870 66.807 -0.937 RESID 33 (V): CB 30.620 30.620 31.997 -1.377 RESID 33 (V): H 7.382 7.382 7.394 -0.012 RESID 34 (V): C 178.790 178.790 177.598 1.192 RESID 34 (V): CA 66.630 66.630 67.189 -0.559 RESID 34 (V): CB 30.700 30.700 31.188 -0.488 RESID 35 (K): N 118.960 118.960 120.213 -1.253 RESID 35 (K): C 178.650 178.650 178.919 -0.269 RESID 35 (K): CA 61.270 61.270 60.073 1.197 RESID 35 (K): CB 31.029 31.029 32.211 -1.182 RESID 35 (K): H 8.503 8.503 7.857 0.646 RESID 36 (E): N 118.266 118.266 118.797 -0.531 RESID 36 (E): C 179.507 179.507 179.202 0.305 RESID 36 (E): CA 59.297 59.297 58.687 0.610 RESID 36 (E): CB 28.319 28.319 29.350 -1.031 RESID 36 (E): H 7.635 7.635 7.741 -0.106 RESID 37 (S): N 116.774 116.774 115.987 0.787 RESID 37 (S): C 177.020 177.020 176.927 0.093 RESID 37 (S): CA 61.270 61.270 62.116 -0.846 RESID 37 (S): CB 62.454 62.454 63.165 -0.711 RESID 37 (S): H 8.315 8.315 8.395 -0.080 RESID 38 (V): N 122.756 122.756 118.546 4.210 RESID 38 (V): C 178.115 178.115 177.358 0.757 RESID 38 (V): CA 66.460 66.460 65.891 0.569 RESID 38 (V): CB 30.358 30.358 31.093 -0.735 RESID 38 (V): H 8.513 8.513 8.210 0.303 RESID 39 (N): N 119.801 119.801 119.052 0.749 RESID 39 (N): CA 56.730 56.730 56.596 0.134 RESID 39 (N): CB 37.790 37.790 38.053 -0.263 RESID 39 (N): H 8.074 8.074 7.543 0.531 RESID 41 (L): C 178.720 178.720 178.643 0.077 RESID 41 (L): CA 57.747 57.747 57.849 -0.102 RESID 41 (L): CB 41.620 41.620 42.063 -0.444 RESID 42 (S): N 112.233 112.233 113.892 -1.659 RESID 42 (S): CA 61.270 61.270 61.778 -0.508 RESID 42 (S): CB 62.388 62.388 63.014 -0.626 RESID 42 (S): H 8.288 8.288 8.267 0.021 RESID 43 (E): C 178.560 178.560 178.769 -0.209 RESID 43 (E): CA 58.076 58.076 58.832 -0.756 RESID 43 (E): CB 28.790 28.790 29.393 -0.603 RESID 44 (K): N 120.772 120.772 114.845 5.927 RESID 44 (K): C 178.560 178.560 177.234 1.326 RESID 44 (K): CA 58.405 58.405 56.335 2.070 RESID 44 (K): CB 31.819 31.819 32.253 -0.434 RESID 44 (K): H 8.146 8.146 7.983 0.163 RESID 45 (A): N 119.546 119.546 120.517 -0.971 RESID 45 (A): C 177.160 177.160 179.527 -2.367 RESID 45 (A): CA 53.536 53.536 53.861 -0.325 RESID 45 (A): CB 17.604 17.604 19.472 -1.868 RESID 45 (A): H 8.461 8.461 7.565 0.896 RESID 46 (K): N 115.143 115.143 117.849 -2.706 RESID 46 (K): C 177.940 177.940 177.643 0.297 RESID 46 (K): CA 59.064 59.064 58.177 0.887 RESID 46 (K): CB 32.214 32.214 32.497 -0.283 RESID 46 (K): H 7.254 7.254 7.689 -0.435 RESID 47 (T): N 103.581 103.581 111.779 -8.198 RESID 47 (T): C 173.800 173.800 174.144 -0.344 RESID 47 (T): CA 61.038 61.038 62.543 -1.505 RESID 47 (T): CB 70.514 70.514 68.851 1.663 RESID 47 (T): H 7.385 7.385 7.839 -0.454 RESID 48 (D): N 122.666 122.666 122.051 0.615 RESID 48 (D): CA 50.418 50.418 50.924 -0.506 RESID 48 (D): CB 42.328 42.328 44.031 -1.702 RESID 48 (D): H 8.008 8.008 7.425 0.583 RESID 49 (P): C 179.640 179.640 178.559 1.081 RESID 49 (P): CA 64.197 64.197 65.248 -1.051 RESID 49 (P): CB 31.621 31.621 32.329 -0.708 RESID 50 (Q): N 118.077 118.077 118.416 -0.339 RESID 50 (Q): C 179.180 179.180 178.446 0.734 RESID 50 (Q): CA 58.537 58.537 58.600 -0.063 RESID 50 (Q): CB 27.476 27.476 27.905 -0.429 RESID 50 (Q): H 8.305 8.305 7.944 0.361 RESID 51 (A): N 123.795 123.795 122.041 1.754 RESID 51 (A): CA 54.391 54.391 54.591 -0.200 RESID 51 (A): CB 17.209 17.209 18.154 -0.945 RESID 51 (A): H 7.550 7.550 8.834 -1.284 RESID 52 (A): N 119.621 119.621 120.065 -0.444 RESID 52 (A): C 179.710 179.710 179.146 0.564 RESID 52 (A): CA 55.181 55.181 55.077 0.104 RESID 52 (A): CB 17.144 17.144 18.279 -1.135 RESID 52 (A): H 7.691 7.691 8.447 -0.756 RESID 53 (E): N 118.436 118.436 118.337 0.099 RESID 53 (E): CA 59.099 59.099 58.828 0.271 RESID 53 (E): CB 28.648 28.648 29.173 -0.525 RESID 53 (E): H 7.900 7.900 7.712 0.188 RESID 56 (N): C 177.900 177.900 177.465 0.435 RESID 56 (N): CA 56.430 56.430 56.501 -0.071 RESID 56 (N): CB 37.807 37.807 38.426 -0.619 RESID 57 (K): N 119.673 119.673 119.203 0.470 RESID 57 (K): C 176.070 176.070 178.887 -2.817 RESID 57 (K): CA 58.669 58.669 58.865 -0.196 RESID 57 (K): CB 36.161 36.161 32.206 3.955 RESID 57 (K): H 8.211 8.211 7.623 0.588 RESID 58 (L): N 122.397 122.397 122.019 0.378 RESID 58 (L): C 178.800 178.800 179.163 -0.363 RESID 58 (L): CA 58.170 58.170 57.835 0.335 RESID 58 (L): CB 42.060 42.060 41.376 0.684 RESID 58 (L): H 8.039 8.039 7.790 0.249 RESID 59 (I): N 118.483 118.483 119.172 -0.689 RESID 59 (I): CA 65.740 65.740 63.882 1.858 RESID 59 (I): CB 37.000 37.000 38.050 -1.050 RESID 59 (I): H 8.181 8.181 8.202 -0.021 RESID 60 (E): N 121.209 121.209 120.267 0.942 RESID 60 (E): C 179.640 179.640 179.012 0.628 RESID 60 (E): CA 59.720 59.720 59.266 0.454 RESID 60 (E): CB 28.920 28.920 29.588 -0.668 RESID 60 (E): H 8.255 8.255 7.756 0.499 RESID 61 (G): N 109.751 109.751 107.047 2.704 RESID 61 (G): CA 48.050 48.050 46.965 1.085 RESID 61 (G): H 8.532 8.532 8.095 0.437 RESID 62 (Y): N 116.869 116.869 121.448 -4.579 RESID 62 (Y): C 175.430 175.430 178.735 -3.305 RESID 62 (Y): CA 61.560 61.560 61.864 -0.303 RESID 62 (Y): CB 37.810 37.810 38.655 -0.845 RESID 62 (Y): H 8.153 8.153 7.743 0.410 RESID 63 (T): N 114.262 114.262 116.587 -2.325 RESID 63 (T): C 174.950 174.950 175.283 -0.333 RESID 63 (T): CA 64.850 64.850 65.303 -0.453 RESID 63 (T): CB 68.770 68.770 68.868 -0.098 RESID 63 (T): H 7.701 7.701 7.751 -0.050 RESID 64 (Y): N 116.321 116.321 119.219 -2.898 RESID 64 (Y): C 175.670 175.670 175.662 0.008 RESID 64 (Y): CA 57.155 57.155 57.307 -0.152 RESID 64 (Y): CB 39.320 39.320 37.946 1.374 RESID 64 (Y): H 8.111 8.111 7.645 0.466 RESID 65 (G): N 110.079 110.079 109.421 0.658 RESID 65 (G): C 174.440 174.440 174.827 -0.387 RESID 65 (G): CA 44.760 44.760 45.296 -0.536 RESID 65 (G): H 7.732 7.732 7.623 0.109 RESID 66 (E): N 121.587 121.587 126.069 -4.482 RESID 66 (E): H 8.646 8.646 8.104 0.542 RESID 68 (R): C 179.340 179.340 178.067 1.273 RESID 68 (R): CA 59.800 59.800 58.590 1.210 RESID 68 (R): CB 28.594 28.594 29.800 -1.206 RESID 69 (K): N 118.590 118.590 119.207 -0.617 RESID 69 (K): CA 58.040 58.040 59.488 -1.448 RESID 69 (K): CB 30.818 30.818 32.116 -1.298 RESID 69 (K): H 7.692 7.692 7.574 0.118 RESID 72 (D): C 179.930 179.930 178.707 1.223 RESID 72 (D): CA 57.089 57.089 57.034 0.055 RESID 72 (D): CB 39.650 39.650 40.542 -0.892 RESID 73 (S): N 115.050 115.050 115.460 -0.410 RESID 73 (S): C 177.130 177.130 176.323 0.807 RESID 73 (S): CA 61.001 61.001 60.882 0.119 RESID 73 (S): CB 62.783 62.783 62.758 0.025 RESID 73 (S): H 8.091 8.091 7.723 0.368 RESID 74 (A): N 122.962 122.962 124.480 -1.518 RESID 74 (A): CA 55.285 55.285 54.970 0.315 RESID 74 (A): CB 16.743 16.743 18.304 -1.561 RESID 74 (A): H 8.338 8.338 7.693 0.645 RESID 75 (L): C 179.350 179.350 178.689 0.661 RESID 75 (L): CA 58.076 58.076 57.044 1.032 RESID 75 (L): CB 39.847 39.847 41.146 -1.299 RESID 76 (S): N 113.256 113.256 115.147 -1.891 RESID 76 (S): CA 61.073 61.073 62.131 -1.058 RESID 76 (S): CB 62.322 62.322 62.540 -0.218 RESID 76 (S): H 7.978 7.978 7.726 0.252 RESID 77 (K): C 179.000 179.000 179.078 -0.078 RESID 77 (K): CA 58.210 58.210 59.172 -0.962 RESID 77 (K): CB 31.230 31.230 32.288 -1.058 RESID 78 (I): N 119.678 119.678 119.393 0.285 RESID 78 (I): C 179.980 179.980 177.853 2.127 RESID 78 (I): CA 66.039 66.039 63.339 2.700 RESID 78 (I): CB 37.350 37.350 36.741 0.609 RESID 78 (I): H 8.215 8.215 7.427 0.788 RESID 79 (E): N 118.412 118.412 121.027 -2.615 RESID 79 (E): C 180.107 180.107 178.902 1.205 RESID 79 (E): CA 59.195 59.195 60.169 -0.974 RESID 79 (E): CB 28.714 28.714 29.355 -0.641 RESID 79 (E): H 8.196 8.196 8.147 0.049 RESID 80 (K): N 119.743 119.743 119.260 0.483 RESID 80 (K): C 179.000 179.000 179.111 -0.111 RESID 80 (K): CA 59.195 59.195 59.281 -0.086 RESID 80 (K): CB 31.424 31.424 32.290 -0.866 RESID 80 (K): H 7.743 7.743 7.542 0.201 RESID 81 (L): N 119.713 119.713 121.707 -1.994 RESID 81 (L): C 179.110 179.110 178.911 0.199 RESID 81 (L): CA 58.113 58.113 57.532 0.581 RESID 81 (L): CB 40.550 40.550 41.471 -0.921 RESID 81 (L): H 8.196 8.196 7.559 0.637 RESID 82 (I): N 119.985 119.985 118.591 1.394 RESID 82 (I): C 178.100 178.100 177.962 0.138 RESID 82 (I): CA 65.810 65.810 64.253 1.557 RESID 82 (I): CB 36.672 36.672 36.630 0.042 RESID 82 (I): H 8.345 8.345 8.091 0.254 RESID 83 (E): N 118.503 118.503 118.058 0.445 RESID 83 (E): CA 59.100 59.100 58.476 0.624 RESID 83 (E): CB 28.780 28.780 28.874 -0.094 RESID 83 (E): H 7.764 7.764 8.028 -0.264 RESID 87 (P): C 177.200 177.200 178.220 -1.020 RESID 87 (P): CA 63.800 63.800 64.302 -0.502 RESID 87 (P): CB 31.230 31.230 32.060 -0.830 RESID 88 (A): N 120.979 120.979 120.945 0.034 RESID 88 (A): C 179.750 179.750 178.473 1.277 RESID 88 (A): CA 52.588 52.588 54.202 -1.614 RESID 88 (A): CB 18.124 18.124 17.604 0.520 RESID 88 (A): H 8.054 8.054 8.316 -0.262 RESID 89 (R): N 118.479 118.479 119.042 -0.563 RESID 89 (R): CA 55.810 55.810 55.776 0.034 RESID 89 (R): CB 29.042 29.042 31.355 -2.313 RESID 89 (R): H 7.903 7.903 8.418 -0.515 RESID 105 (K): C 176.040 176.040 175.902 0.138 RESID 105 (K): CA 56.102 56.102 56.017 0.085 RESID 105 (K): CB 31.950 31.950 32.826 -0.876 RESID 106 (I): N 123.032 123.032 122.019 1.013 RESID 106 (I): C 175.260 175.260 176.374 -1.114 RESID 106 (I): CA 61.169 61.169 60.387 0.782 RESID 106 (I): CB 37.807 37.807 39.858 -2.051 RESID 106 (I): H 8.066 8.066 7.890 0.176 N HA C CA CB H RESID 3 (I): -1.520 ----- -0.531 0.147 -0.204 -0.017 RESID 4 (V): 2.969 ----- ----- -1.323 -0.166 -0.239 RESID 9 (N): ----- ----- -0.309 -2.183 ----- ----- RESID 10 (K): 0.076 ----- -0.478 -0.506 -1.711 0.169 RESID 11 (E): -0.898 ----- 0.223 -0.106 -1.063 0.360 RESID 12 (L): -1.869 ----- ----- -0.480 -1.052 0.388 RESID 13 (L): ----- ----- -0.393 -0.880 0.310 ----- RESID 14 (L): -3.843 ----- 0.305 -0.380 -1.791 0.169 RESID 15 (K): -0.420 ----- -0.120 -0.999 -0.938 0.002 RESID 16 (K): -0.714 ----- ----- -0.463 ----- 0.091 RESID 17 (I): 1.625 ----- -0.165 0.375 -1.491 0.160 RESID 18 (D): -0.767 ----- 0.974 0.102 -1.418 0.111 RESID 19 (S): -0.107 ----- 0.554 0.055 ----- 0.192 RESID 20 (L): 0.855 ----- 1.106 -1.028 -2.138 0.328 RESID 21 (I): 5.326 ----- ----- 1.143 -0.126 0.453 RESID 22 (E): ----- ----- -2.369 -0.141 -0.884 ----- RESID 23 (A): -1.586 ----- ----- -0.325 -1.162 -0.463 RESID 24 (I): ----- ----- 1.138 -0.717 -1.657 ----- RESID 25 (K): 0.354 ----- 0.055 1.336 -0.561 0.739 RESID 26 (K): 0.696 ----- ----- 1.083 -0.304 0.364 RESID 28 (I): ----- ----- 0.064 1.313 -0.461 ----- RESID 29 (A): -1.903 ----- 1.080 -0.668 -0.901 -0.017 RESID 30 (E): 0.228 ----- 1.095 -0.196 -0.972 -0.068 RESID 31 (F): -1.407 ----- 2.133 -3.641 0.574 0.550 RESID 32 (D): 1.553 ----- 0.815 0.487 -1.197 0.358 RESID 33 (V): 0.000 ----- ----- -0.937 -1.377 -0.012 RESID 34 (V): ----- ----- 1.192 -0.559 -0.488 ----- RESID 35 (K): -1.253 ----- -0.269 1.197 -1.182 0.646 RESID 36 (E): -0.531 ----- 0.305 0.610 -1.031 -0.106 RESID 37 (S): 0.787 ----- 0.093 -0.846 -0.711 -0.080 RESID 38 (V): 4.210 ----- 0.757 0.569 -0.735 0.303 RESID 39 (N): 0.749 ----- ----- 0.134 -0.263 0.531 RESID 41 (L): ----- ----- 0.077 -0.102 -0.444 ----- RESID 42 (S): -1.659 ----- ----- -0.508 -0.626 0.021 RESID 43 (E): ----- ----- -0.209 -0.756 -0.603 ----- RESID 44 (K): 5.927 ----- 1.326 2.070 -0.434 0.163 RESID 45 (A): -0.971 ----- -2.367 -0.325 -1.868 0.896 RESID 46 (K): -2.706 ----- 0.297 0.887 -0.283 -0.435 RESID 47 (T): -8.198 ----- -0.344 -1.505 1.663 -0.454 RESID 48 (D): 0.615 ----- ----- -0.506 -1.702 0.583 RESID 49 (P): ----- ----- 1.081 -1.051 -0.708 ----- RESID 50 (Q): -0.339 ----- 0.734 -0.063 -0.429 0.361 RESID 51 (A): 1.754 ----- ----- -0.200 -0.945 -1.284 RESID 52 (A): -0.444 ----- 0.564 0.104 -1.135 -0.756 RESID 53 (E): 0.099 ----- ----- 0.271 -0.525 0.188 RESID 56 (N): ----- ----- 0.435 -0.071 -0.619 ----- RESID 57 (K): 0.470 ----- -2.817 -0.196 3.955 0.588 RESID 58 (L): 0.378 ----- -0.363 0.335 0.684 0.249 RESID 59 (I): -0.689 ----- ----- 1.858 -1.050 -0.021 RESID 60 (E): 0.942 ----- 0.628 0.454 -0.668 0.499 RESID 61 (G): 2.704 ----- ----- 1.085 ----- 0.437 RESID 62 (Y): -4.579 ----- -3.305 -0.303 -0.845 0.410 RESID 63 (T): -2.325 ----- -0.333 -0.453 -0.098 -0.050 RESID 64 (Y): -2.898 ----- 0.008 -0.152 1.374 0.466 RESID 65 (G): 0.658 ----- -0.387 -0.536 ----- 0.109 RESID 66 (E): -4.482 ----- ----- ----- ----- 0.542 RESID 68 (R): ----- ----- 1.273 1.210 -1.206 ----- RESID 69 (K): -0.617 ----- ----- -1.448 -1.298 0.118 RESID 72 (D): ----- ----- 1.223 0.055 -0.892 ----- RESID 73 (S): -0.410 ----- 0.807 0.119 0.025 0.368 RESID 74 (A): -1.518 ----- ----- 0.315 -1.561 0.645 RESID 75 (L): ----- ----- 0.661 1.032 -1.299 ----- RESID 76 (S): -1.891 ----- ----- -1.058 -0.218 0.252 RESID 77 (K): ----- ----- -0.078 -0.962 -1.058 ----- RESID 78 (I): 0.285 ----- 2.127 2.700 0.609 0.788 RESID 79 (E): -2.615 ----- 1.205 -0.974 -0.641 0.049 RESID 80 (K): 0.483 ----- -0.111 -0.086 -0.866 0.201 RESID 81 (L): -1.994 ----- 0.199 0.581 -0.921 0.637 RESID 82 (I): 1.394 ----- 0.138 1.557 0.042 0.254 RESID 83 (E): 0.445 ----- ----- 0.624 -0.094 -0.264 RESID 87 (P): ----- ----- -1.020 -0.502 -0.830 ----- RESID 88 (A): 0.034 ----- 1.277 -1.614 0.520 -0.262 RESID 89 (R): -0.563 ----- ----- 0.034 -2.313 -0.515 RESID 105 (K): ----- ----- 0.138 0.085 -0.876 ----- RESID 106 (I): 1.013 ----- -1.114 0.782 -2.051 0.176 DATA CS_STAT_INFO N RMS: 2.246 ppm Count: 59 Average Difference: 0.324 +/- 2.242 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.075 ppm Count: 56 Average Difference: -0.143 +/- 1.075 ppm DATA CS_STAT_INFO CA RMS: 0.996 ppm Count: 75 Average Difference: 0.087 +/- 0.998 ppm DATA CS_STAT_INFO CB RMS: 1.289 ppm Count: 70 Average Difference: 0.574 +/- 1.162 ppm DATA CS_STAT_INFO HN RMS: 0.424 ppm Count: 59 Average Difference: -0.167 +/- 0.393 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (S): C 175.116 175.116 176.079 -0.963 RESID 2 (S): CA 58.724 58.724 60.521 -1.797 RESID 2 (S): CB 68.486 68.486 63.148 5.338 RESID 3 (I): N 121.831 121.831 122.794 -0.963 RESID 3 (I): C 177.161 177.161 177.072 0.089 RESID 3 (I): CA 63.327 63.327 62.943 0.384 RESID 3 (I): CB 37.515 37.515 37.811 -0.296 RESID 3 (I): H 7.879 7.879 8.077 -0.198 RESID 4 (V): N 121.833 121.833 119.782 2.051 RESID 4 (V): CA 63.551 63.551 64.784 -1.233 RESID 4 (V): CB 31.312 31.312 31.359 -0.047 RESID 4 (V): H 7.865 7.865 7.406 0.459 RESID 9 (N): C 176.669 176.669 177.212 -0.543 RESID 9 (N): CA 54.193 54.193 56.125 -1.932 RESID 10 (K): N 120.745 120.745 120.712 0.033 RESID 10 (K): C 178.083 178.083 178.672 -0.589 RESID 10 (K): CA 59.382 59.382 59.389 -0.007 RESID 10 (K): CB 30.722 30.722 32.345 -1.623 RESID 10 (K): H 8.283 8.283 8.025 0.258 RESID 11 (E): N 118.409 118.409 119.306 -0.897 RESID 11 (E): C 178.993 178.993 178.754 0.239 RESID 11 (E): CA 59.182 59.182 59.075 0.107 RESID 11 (E): CB 28.648 28.648 29.816 -1.168 RESID 11 (E): H 8.194 8.194 7.759 0.435 RESID 12 (L): N 119.122 119.122 121.959 -2.837 RESID 12 (L): CA 57.650 57.650 58.143 -0.493 RESID 12 (L): CB 40.880 40.880 41.907 -1.027 RESID 12 (L): H 7.911 7.911 7.655 0.256 RESID 13 (L): C 178.370 178.370 179.343 -0.973 RESID 13 (L): CA 57.221 57.221 57.739 -0.518 RESID 13 (L): CB 41.098 41.098 41.371 -0.273 RESID 14 (L): N 117.947 117.947 120.581 -2.634 RESID 14 (L): C 178.800 178.800 178.706 0.094 RESID 14 (L): CA 58.142 58.142 58.452 -0.310 RESID 14 (L): CB 39.913 39.913 41.750 -1.837 RESID 14 (L): H 8.182 8.182 7.724 0.458 RESID 15 (K): N 117.826 117.826 118.330 -0.504 RESID 15 (K): C 178.890 178.890 179.092 -0.202 RESID 15 (K): CA 59.034 59.034 59.919 -0.885 RESID 15 (K): CB 31.015 31.015 32.380 -1.365 RESID 15 (K): H 8.016 8.016 7.929 0.087 RESID 16 (K): N 119.743 119.743 120.160 -0.417 RESID 16 (K): CA 58.395 58.395 58.780 -0.385 RESID 16 (K): H 7.743 7.743 8.050 -0.307 RESID 17 (I): N 120.972 120.972 119.429 1.543 RESID 17 (I): C 177.354 177.354 177.576 -0.222 RESID 17 (I): CA 65.323 65.323 65.025 0.298 RESID 17 (I): CB 36.470 36.470 37.690 -1.220 RESID 17 (I): H 8.197 8.197 8.324 -0.127 RESID 18 (D): N 120.128 120.128 120.462 -0.334 RESID 18 (D): C 179.507 179.507 178.742 0.765 RESID 18 (D): CA 57.800 57.800 57.272 0.528 RESID 18 (D): CB 39.368 39.368 40.597 -1.229 RESID 18 (D): H 8.528 8.528 7.676 0.852 RESID 19 (S): N 115.707 115.707 115.600 0.107 RESID 19 (S): C 176.851 176.851 176.808 0.043 RESID 19 (S): CA 61.650 61.650 61.371 0.279 RESID 19 (S): H 8.034 8.034 7.894 0.140 RESID 20 (L): N 124.274 124.274 123.652 0.622 RESID 20 (L): C 179.036 179.036 178.132 0.904 RESID 20 (L): CA 57.250 57.250 58.487 -1.237 RESID 20 (L): CB 39.828 39.828 42.022 -2.194 RESID 20 (L): H 7.673 7.673 7.417 0.256 RESID 21 (I): N 119.928 119.928 117.587 2.341 RESID 21 (I): CA 65.880 65.880 65.441 0.439 RESID 21 (I): CB 37.130 37.130 37.489 -0.359 RESID 21 (I): H 8.234 8.234 7.437 0.797 RESID 22 (E): C 176.187 176.187 179.033 -2.846 RESID 22 (E): CA 59.220 59.220 59.740 -0.520 RESID 22 (E): CB 28.710 28.710 29.436 -0.726 RESID 23 (A): N 120.687 120.687 122.252 -1.565 RESID 23 (A): CA 54.776 54.776 55.133 -0.357 RESID 23 (A): CB 17.269 17.269 18.409 -1.140 RESID 23 (A): H 7.552 7.552 8.325 -0.773 RESID 24 (I): C 178.800 178.800 177.781 1.019 RESID 24 (I): CA 64.460 64.460 65.260 -0.800 RESID 24 (I): CB 36.228 36.228 37.968 -1.740 RESID 25 (K): N 120.633 120.633 120.015 0.618 RESID 25 (K): C 178.897 178.897 178.887 0.010 RESID 25 (K): CA 60.480 60.480 58.775 1.705 RESID 25 (K): CB 31.340 31.340 31.948 -0.608 RESID 25 (K): H 8.624 8.624 8.256 0.368 RESID 26 (K): N 119.711 119.711 119.263 0.448 RESID 26 (K): CA 59.290 59.290 58.740 0.550 RESID 26 (K): CB 31.410 31.410 32.142 -0.732 RESID 26 (K): H 7.744 7.744 7.609 0.135 RESID 28 (I): C 177.780 177.780 176.894 0.886 RESID 28 (I): CA 66.300 66.300 63.915 2.385 RESID 28 (I): CB 36.820 36.820 37.861 -1.041 RESID 29 (A): N 120.160 120.160 121.817 -1.657 RESID 29 (A): C 181.050 181.050 179.776 1.274 RESID 29 (A): CA 54.758 54.758 55.303 -0.545 RESID 29 (A): CB 17.138 17.138 17.961 -0.823 RESID 29 (A): H 7.549 7.549 7.335 0.214 RESID 30 (E): N 118.889 118.889 118.816 0.073 RESID 30 (E): C 179.960 179.960 179.041 0.919 RESID 30 (E): CA 58.376 58.376 58.740 -0.364 RESID 30 (E): CB 28.056 28.056 28.963 -0.907 RESID 30 (E): H 7.949 7.949 7.656 0.293 RESID 31 (F): N 118.579 118.579 118.817 -0.238 RESID 31 (F): C 180.110 180.110 178.277 1.833 RESID 31 (F): CA 58.076 58.076 59.886 -1.810 RESID 31 (F): CB 38.857 38.857 37.996 0.861 RESID 31 (F): H 8.446 8.446 7.470 0.976 RESID 32 (D): N 120.756 120.756 119.416 1.340 RESID 32 (D): C 179.529 179.529 178.696 0.833 RESID 32 (D): CA 58.110 58.110 57.419 0.691 RESID 32 (D): CB 39.697 39.697 40.779 -1.082 RESID 32 (D): H 8.145 8.145 7.745 0.400 RESID 33 (V): N 120.860 120.860 120.571 0.289 RESID 33 (V): CA 65.870 65.870 66.190 -0.320 RESID 33 (V): CB 30.620 30.620 31.735 -1.115 RESID 33 (V): H 7.382 7.382 7.400 -0.018 RESID 34 (V): C 178.790 178.790 177.592 1.198 RESID 34 (V): CA 66.630 66.630 67.202 -0.572 RESID 34 (V): CB 30.700 30.700 31.097 -0.397 RESID 35 (K): N 118.960 118.960 120.040 -1.080 RESID 35 (K): C 178.650 178.650 178.754 -0.104 RESID 35 (K): CA 61.270 61.270 59.968 1.302 RESID 35 (K): CB 31.029 31.029 32.189 -1.160 RESID 35 (K): H 8.503 8.503 7.929 0.574 RESID 36 (E): N 118.266 118.266 118.715 -0.449 RESID 36 (E): C 179.507 179.507 178.812 0.695 RESID 36 (E): CA 59.297 59.297 58.758 0.539 RESID 36 (E): CB 28.319 28.319 29.284 -0.965 RESID 36 (E): H 7.635 7.635 7.695 -0.060 RESID 37 (S): N 116.774 116.774 115.674 1.100 RESID 37 (S): C 177.020 177.020 176.921 0.099 RESID 37 (S): CA 61.270 61.270 62.062 -0.792 RESID 37 (S): CB 62.454 62.454 63.221 -0.767 RESID 37 (S): H 8.315 8.315 7.976 0.339 RESID 38 (V): N 122.756 122.756 119.116 3.640 RESID 38 (V): C 178.115 178.115 177.434 0.681 RESID 38 (V): CA 66.460 66.460 65.853 0.606 RESID 38 (V): CB 30.358 30.358 30.823 -0.465 RESID 38 (V): H 8.513 8.513 8.270 0.243 RESID 39 (N): N 119.801 119.801 119.199 0.602 RESID 39 (N): CA 56.730 56.730 56.573 0.157 RESID 39 (N): CB 37.790 37.790 37.886 -0.096 RESID 39 (N): H 8.074 8.074 7.660 0.414 RESID 41 (L): C 178.720 178.720 178.780 -0.060 RESID 41 (L): CA 57.747 57.747 57.948 -0.201 RESID 41 (L): CB 41.620 41.620 42.032 -0.412 RESID 42 (S): N 112.233 112.233 114.497 -2.264 RESID 42 (S): CA 61.270 61.270 62.305 -1.035 RESID 42 (S): CB 62.388 62.388 62.968 -0.580 RESID 42 (S): H 8.288 8.288 8.103 0.185 RESID 43 (E): C 178.560 178.560 178.080 0.480 RESID 43 (E): CA 58.076 58.076 58.505 -0.429 RESID 43 (E): CB 28.790 28.790 29.174 -0.384 RESID 44 (K): N 120.772 120.772 116.521 4.251 RESID 44 (K): C 178.560 178.560 178.276 0.284 RESID 44 (K): CA 58.405 58.405 56.913 1.492 RESID 44 (K): CB 31.819 31.819 32.554 -0.735 RESID 44 (K): H 8.146 8.146 7.635 0.511 RESID 45 (A): N 119.546 119.546 121.870 -2.324 RESID 45 (A): C 177.160 177.160 179.152 -1.992 RESID 45 (A): CA 53.536 53.536 53.847 -0.311 RESID 45 (A): CB 17.604 17.604 18.681 -1.077 RESID 45 (A): H 8.461 8.461 7.732 0.729 RESID 46 (K): N 115.143 115.143 119.609 -4.466 RESID 46 (K): C 177.940 177.940 177.542 0.398 RESID 46 (K): CA 59.064 59.064 58.213 0.851 RESID 46 (K): CB 32.214 32.214 32.364 -0.150 RESID 46 (K): H 7.254 7.254 7.707 -0.453 RESID 47 (T): N 103.581 103.581 108.883 -5.302 RESID 47 (T): C 173.800 173.800 174.270 -0.470 RESID 47 (T): CA 61.038 61.038 61.503 -0.465 RESID 47 (T): CB 70.514 70.514 68.922 1.592 RESID 47 (T): H 7.385 7.385 7.734 -0.349 RESID 48 (D): N 122.666 122.666 121.661 1.005 RESID 48 (D): CA 50.418 50.418 51.495 -1.077 RESID 48 (D): CB 42.328 42.328 43.566 -1.238 RESID 48 (D): H 8.008 8.008 7.561 0.447 RESID 49 (P): C 179.640 179.640 178.515 1.125 RESID 49 (P): CA 64.197 64.197 65.454 -1.257 RESID 49 (P): CB 31.621 31.621 32.318 -0.697 RESID 50 (Q): N 118.077 118.077 118.240 -0.163 RESID 50 (Q): C 179.180 179.180 178.264 0.916 RESID 50 (Q): CA 58.537 58.537 58.270 0.267 RESID 50 (Q): CB 27.476 27.476 27.799 -0.323 RESID 50 (Q): H 8.305 8.305 7.762 0.543 RESID 51 (A): N 123.795 123.795 122.329 1.466 RESID 51 (A): CA 54.391 54.391 54.834 -0.443 RESID 51 (A): CB 17.209 17.209 18.169 -0.960 RESID 51 (A): H 7.550 7.550 9.067 -1.517 RESID 52 (A): N 119.621 119.621 120.385 -0.764 RESID 52 (A): C 179.710 179.710 179.268 0.442 RESID 52 (A): CA 55.181 55.181 55.031 0.150 RESID 52 (A): CB 17.144 17.144 18.325 -1.181 RESID 52 (A): H 7.691 7.691 8.310 -0.619 RESID 53 (E): N 118.436 118.436 118.407 0.029 RESID 53 (E): CA 59.099 59.099 58.543 0.556 RESID 53 (E): CB 28.648 28.648 29.161 -0.513 RESID 53 (E): H 7.900 7.900 7.730 0.170 RESID 56 (N): C 177.900 177.900 177.552 0.348 RESID 56 (N): CA 56.430 56.430 56.472 -0.042 RESID 56 (N): CB 37.807 37.807 38.521 -0.714 RESID 57 (K): N 119.673 119.673 119.954 -0.281 RESID 57 (K): C 176.070 176.070 178.889 -2.819 RESID 57 (K): CA 58.669 58.669 58.822 -0.153 RESID 57 (K): CB 36.161 36.161 32.296 3.865 RESID 57 (K): H 8.211 8.211 7.919 0.292 RESID 58 (L): N 122.397 122.397 122.010 0.387 RESID 58 (L): C 178.800 178.800 179.073 -0.273 RESID 58 (L): CA 58.170 58.170 57.752 0.418 RESID 58 (L): CB 42.060 42.060 41.281 0.779 RESID 58 (L): H 8.039 8.039 7.660 0.379 RESID 59 (I): N 118.483 118.483 119.135 -0.652 RESID 59 (I): CA 65.740 65.740 63.930 1.810 RESID 59 (I): CB 37.000 37.000 38.107 -1.107 RESID 59 (I): H 8.181 8.181 8.197 -0.016 RESID 60 (E): N 121.209 121.209 120.533 0.676 RESID 60 (E): C 179.640 179.640 179.676 -0.036 RESID 60 (E): CA 59.720 59.720 59.285 0.435 RESID 60 (E): CB 28.920 28.920 29.421 -0.501 RESID 60 (E): H 8.255 8.255 7.665 0.590 RESID 61 (G): N 109.751 109.751 108.024 1.727 RESID 61 (G): CA 48.050 48.050 46.877 1.173 RESID 61 (G): H 8.532 8.532 8.083 0.449 RESID 62 (Y): N 116.869 116.869 120.243 -3.374 RESID 62 (Y): C 175.430 175.430 178.897 -3.467 RESID 62 (Y): CA 61.560 61.560 60.191 1.369 RESID 62 (Y): CB 37.810 37.810 38.060 -0.250 RESID 62 (Y): H 8.153 8.153 7.450 0.703 RESID 63 (T): N 114.262 114.262 116.273 -2.011 RESID 63 (T): C 174.950 174.950 175.656 -0.706 RESID 63 (T): CA 64.850 64.850 65.206 -0.356 RESID 63 (T): CB 68.770 68.770 68.547 0.223 RESID 63 (T): H 7.701 7.701 7.662 0.039 RESID 64 (Y): N 116.321 116.321 120.446 -4.125 RESID 64 (Y): C 175.670 175.670 175.937 -0.267 RESID 64 (Y): CA 57.155 57.155 57.254 -0.099 RESID 64 (Y): CB 39.320 39.320 37.094 2.225 RESID 64 (Y): H 8.111 8.111 7.413 0.698 RESID 65 (G): N 110.079 110.079 109.292 0.787 RESID 65 (G): C 174.440 174.440 174.785 -0.345 RESID 65 (G): CA 44.760 44.760 45.233 -0.473 RESID 65 (G): H 7.732 7.732 7.645 0.087 RESID 66 (E): N 121.587 121.587 125.357 -3.770 RESID 66 (E): H 8.646 8.646 8.043 0.603 RESID 68 (R): C 179.340 179.340 177.664 1.676 RESID 68 (R): CA 59.800 59.800 58.170 1.630 RESID 68 (R): CB 28.594 28.594 29.734 -1.140 RESID 69 (K): N 118.590 118.590 119.232 -0.642 RESID 69 (K): CA 58.040 58.040 59.283 -1.243 RESID 69 (K): CB 30.818 30.818 32.181 -1.363 RESID 69 (K): H 7.692 7.692 7.411 0.281 RESID 72 (D): C 179.930 179.930 178.862 1.068 RESID 72 (D): CA 57.089 57.089 57.669 -0.580 RESID 72 (D): CB 39.650 39.650 40.802 -1.152 RESID 73 (S): N 115.050 115.050 115.755 -0.705 RESID 73 (S): C 177.130 177.130 176.336 0.794 RESID 73 (S): CA 61.001 61.001 60.900 0.101 RESID 73 (S): CB 62.783 62.783 63.317 -0.534 RESID 73 (S): H 8.091 8.091 8.138 -0.047 RESID 74 (A): N 122.962 122.962 124.793 -1.831 RESID 74 (A): CA 55.285 55.285 54.799 0.486 RESID 74 (A): CB 16.743 16.743 18.390 -1.647 RESID 74 (A): H 8.338 8.338 7.852 0.486 RESID 75 (L): C 179.350 179.350 178.848 0.502 RESID 75 (L): CA 58.076 58.076 57.242 0.834 RESID 75 (L): CB 39.847 39.847 41.040 -1.193 RESID 76 (S): N 113.256 113.256 114.855 -1.599 RESID 76 (S): CA 61.073 61.073 62.133 -1.060 RESID 76 (S): CB 62.322 62.322 62.448 -0.126 RESID 76 (S): H 7.978 7.978 7.799 0.179 RESID 77 (K): C 179.000 179.000 179.041 -0.041 RESID 77 (K): CA 58.210 58.210 59.400 -1.190 RESID 77 (K): CB 31.230 31.230 32.279 -1.049 RESID 78 (I): N 119.678 119.678 119.613 0.065 RESID 78 (I): C 179.980 179.980 177.824 2.156 RESID 78 (I): CA 66.039 66.039 63.596 2.443 RESID 78 (I): CB 37.350 37.350 36.927 0.423 RESID 78 (I): H 8.215 8.215 7.301 0.914 RESID 79 (E): N 118.412 118.412 121.166 -2.754 RESID 79 (E): C 180.107 180.107 179.054 1.053 RESID 79 (E): CA 59.195 59.195 60.333 -1.138 RESID 79 (E): CB 28.714 28.714 29.433 -0.719 RESID 79 (E): H 8.196 8.196 8.142 0.054 RESID 80 (K): N 119.743 119.743 118.985 0.758 RESID 80 (K): C 179.000 179.000 179.271 -0.271 RESID 80 (K): CA 59.195 59.195 59.123 0.072 RESID 80 (K): CB 31.424 31.424 32.303 -0.879 RESID 80 (K): H 7.743 7.743 7.828 -0.085 RESID 81 (L): N 119.713 119.713 122.069 -2.356 RESID 81 (L): C 179.110 179.110 178.895 0.215 RESID 81 (L): CA 58.113 58.113 57.678 0.435 RESID 81 (L): CB 40.550 40.550 41.288 -0.738 RESID 81 (L): H 8.196 8.196 7.521 0.675 RESID 82 (I): N 119.985 119.985 119.045 0.940 RESID 82 (I): C 178.100 178.100 178.178 -0.078 RESID 82 (I): CA 65.810 65.810 65.727 0.083 RESID 82 (I): CB 36.672 36.672 37.495 -0.823 RESID 82 (I): H 8.345 8.345 7.917 0.428 RESID 83 (E): N 118.503 118.503 119.580 -1.077 RESID 83 (E): CA 59.100 59.100 59.152 -0.052 RESID 83 (E): CB 28.780 28.780 29.189 -0.409 RESID 83 (E): H 7.764 7.764 7.823 -0.059 RESID 87 (P): C 177.200 177.200 176.465 0.735 RESID 87 (P): CA 63.800 63.800 63.867 -0.067 RESID 87 (P): CB 31.230 31.230 31.812 -0.582 RESID 88 (A): N 120.979 120.979 118.835 2.144 RESID 88 (A): C 179.750 179.750 175.621 4.129 RESID 88 (A): CA 52.588 52.588 53.071 -0.482 RESID 88 (A): CB 18.124 18.124 18.281 -0.157 RESID 88 (A): H 8.054 8.054 8.350 -0.296 RESID 89 (R): N 118.479 118.479 118.740 -0.261 RESID 89 (R): CA 55.810 55.810 54.529 1.281 RESID 89 (R): CB 29.042 29.042 32.847 -3.805 RESID 89 (R): H 7.903 7.903 8.185 -0.282 RESID 105 (K): C 176.040 176.040 176.510 -0.470 RESID 105 (K): CA 56.102 56.102 56.581 -0.479 RESID 105 (K): CB 31.950 31.950 32.650 -0.700 RESID 106 (I): N 123.032 123.032 124.316 -1.284 RESID 106 (I): C 175.260 175.260 175.196 0.064 RESID 106 (I): CA 61.169 61.169 60.578 0.591 RESID 106 (I): CB 37.807 37.807 35.372 2.435 RESID 106 (I): H 8.066 8.066 8.424 -0.358 N HA C CA CB H RESID 3 (I): -0.963 ----- 0.089 0.384 -0.296 -0.198 RESID 4 (V): 2.051 ----- ----- -1.233 -0.047 0.459 RESID 9 (N): ----- ----- -0.543 -1.932 ----- ----- RESID 10 (K): 0.033 ----- -0.589 -0.007 -1.623 0.258 RESID 11 (E): -0.897 ----- 0.239 0.107 -1.168 0.435 RESID 12 (L): -2.837 ----- ----- -0.493 -1.027 0.256 RESID 13 (L): ----- ----- -0.973 -0.518 -0.273 ----- RESID 14 (L): -2.634 ----- 0.094 -0.310 -1.837 0.458 RESID 15 (K): -0.504 ----- -0.202 -0.885 -1.365 0.087 RESID 16 (K): -0.417 ----- ----- -0.385 ----- -0.307 RESID 17 (I): 1.543 ----- -0.222 0.298 -1.220 -0.127 RESID 18 (D): -0.334 ----- 0.765 0.528 -1.229 0.852 RESID 19 (S): 0.107 ----- 0.043 0.279 ----- 0.140 RESID 20 (L): 0.622 ----- 0.904 -1.237 -2.194 0.256 RESID 21 (I): 2.341 ----- ----- 0.439 -0.359 0.797 RESID 22 (E): ----- ----- -2.846 -0.520 -0.726 ----- RESID 23 (A): -1.565 ----- ----- -0.357 -1.140 -0.773 RESID 24 (I): ----- ----- 1.019 -0.800 -1.740 ----- RESID 25 (K): 0.618 ----- 0.010 1.705 -0.608 0.368 RESID 26 (K): 0.448 ----- ----- 0.550 -0.732 0.135 RESID 28 (I): ----- ----- 0.886 2.385 -1.041 ----- RESID 29 (A): -1.657 ----- 1.274 -0.545 -0.823 0.214 RESID 30 (E): 0.073 ----- 0.919 -0.364 -0.907 0.293 RESID 31 (F): -0.238 ----- 1.833 -1.810 0.861 0.976 RESID 32 (D): 1.340 ----- 0.833 0.691 -1.082 0.400 RESID 33 (V): 0.289 ----- ----- -0.320 -1.115 -0.018 RESID 34 (V): ----- ----- 1.198 -0.572 -0.397 ----- RESID 35 (K): -1.080 ----- -0.104 1.302 -1.160 0.574 RESID 36 (E): -0.449 ----- 0.695 0.539 -0.965 -0.060 RESID 37 (S): 1.100 ----- 0.099 -0.792 -0.767 0.339 RESID 38 (V): 3.640 ----- 0.681 0.606 -0.465 0.243 RESID 39 (N): 0.602 ----- ----- 0.157 -0.096 0.414 RESID 41 (L): ----- ----- -0.060 -0.201 -0.412 ----- RESID 42 (S): -2.264 ----- ----- -1.035 -0.580 0.185 RESID 43 (E): ----- ----- 0.480 -0.429 -0.384 ----- RESID 44 (K): 4.251 ----- 0.284 1.492 -0.735 0.511 RESID 45 (A): -2.324 ----- -1.992 -0.311 -1.077 0.729 RESID 46 (K): -4.466 ----- 0.398 0.851 -0.150 -0.453 RESID 47 (T): -5.302 ----- -0.470 -0.465 1.592 -0.349 RESID 48 (D): 1.005 ----- ----- -1.077 -1.238 0.447 RESID 49 (P): ----- ----- 1.125 -1.257 -0.697 ----- RESID 50 (Q): -0.163 ----- 0.916 0.267 -0.323 0.543 RESID 51 (A): 1.466 ----- ----- -0.443 -0.960 -1.517 RESID 52 (A): -0.764 ----- 0.442 0.150 -1.181 -0.619 RESID 53 (E): 0.029 ----- ----- 0.556 -0.513 0.170 RESID 56 (N): ----- ----- 0.348 -0.042 -0.714 ----- RESID 57 (K): -0.281 ----- -2.819 -0.153 3.865 0.292 RESID 58 (L): 0.387 ----- -0.273 0.418 0.779 0.379 RESID 59 (I): -0.652 ----- ----- 1.810 -1.107 -0.016 RESID 60 (E): 0.676 ----- -0.036 0.435 -0.501 0.590 RESID 61 (G): 1.727 ----- ----- 1.173 ----- 0.449 RESID 62 (Y): -3.374 ----- -3.467 1.369 -0.250 0.703 RESID 63 (T): -2.011 ----- -0.706 -0.356 0.223 0.039 RESID 64 (Y): -4.125 ----- -0.267 -0.099 2.225 0.698 RESID 65 (G): 0.787 ----- -0.345 -0.473 ----- 0.087 RESID 66 (E): -3.770 ----- ----- ----- ----- 0.603 RESID 68 (R): ----- ----- 1.676 1.630 -1.140 ----- RESID 69 (K): -0.642 ----- ----- -1.243 -1.363 0.281 RESID 72 (D): ----- ----- 1.068 -0.580 -1.152 ----- RESID 73 (S): -0.705 ----- 0.794 0.101 -0.534 -0.047 RESID 74 (A): -1.831 ----- ----- 0.486 -1.647 0.486 RESID 75 (L): ----- ----- 0.502 0.834 -1.193 ----- RESID 76 (S): -1.599 ----- ----- -1.060 -0.126 0.179 RESID 77 (K): ----- ----- -0.041 -1.190 -1.049 ----- RESID 78 (I): 0.065 ----- 2.156 2.443 0.423 0.914 RESID 79 (E): -2.754 ----- 1.053 -1.138 -0.719 0.054 RESID 80 (K): 0.758 ----- -0.271 0.072 -0.879 -0.085 RESID 81 (L): -2.356 ----- 0.215 0.435 -0.738 0.675 RESID 82 (I): 0.940 ----- -0.078 0.083 -0.823 0.428 RESID 83 (E): -1.077 ----- ----- -0.052 -0.409 -0.059 RESID 87 (P): ----- ----- 0.735 -0.067 -0.582 ----- RESID 88 (A): 2.144 ----- 4.129 -0.482 -0.157 -0.296 RESID 89 (R): -0.261 ----- ----- 1.281 -3.805 -0.282 RESID 105 (K): ----- ----- -0.470 -0.479 -0.700 ----- RESID 106 (I): -1.284 ----- 0.064 0.591 2.435 -0.358 DATA CS_STAT_INFO N RMS: 1.906 ppm Count: 59 Average Difference: 0.450 +/- 1.868 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.190 ppm Count: 56 Average Difference: -0.183 +/- 1.186 ppm DATA CS_STAT_INFO CA RMS: 0.917 ppm Count: 75 Average Difference: 0.014 +/- 0.923 ppm DATA CS_STAT_INFO CB RMS: 1.352 ppm Count: 70 Average Difference: 0.521 +/- 1.257 ppm DATA CS_STAT_INFO HN RMS: 0.481 ppm Count: 59 Average Difference: -0.200 +/- 0.441 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (S): C 175.116 175.116 175.377 -0.261 RESID 2 (S): CA 58.724 58.724 59.053 -0.329 RESID 2 (S): CB 68.486 68.486 63.923 4.563 RESID 3 (I): N 121.831 121.831 123.562 -1.731 RESID 3 (I): C 177.161 177.161 177.697 -0.536 RESID 3 (I): CA 63.327 63.327 62.438 0.889 RESID 3 (I): CB 37.515 37.515 37.784 -0.269 RESID 3 (I): H 7.879 7.879 8.022 -0.143 RESID 4 (V): N 121.833 121.833 119.386 2.447 RESID 4 (V): CA 63.551 63.551 64.584 -1.033 RESID 4 (V): CB 31.312 31.312 31.602 -0.290 RESID 4 (V): H 7.865 7.865 8.200 -0.335 RESID 9 (N): C 176.669 176.669 177.109 -0.440 RESID 9 (N): CA 54.193 54.193 56.404 -2.211 RESID 10 (K): N 120.745 120.745 120.580 0.165 RESID 10 (K): C 178.083 178.083 178.631 -0.548 RESID 10 (K): CA 59.382 59.382 59.150 0.232 RESID 10 (K): CB 30.722 30.722 32.284 -1.562 RESID 10 (K): H 8.283 8.283 7.982 0.301 RESID 11 (E): N 118.409 118.409 119.381 -0.972 RESID 11 (E): C 178.993 178.993 178.701 0.292 RESID 11 (E): CA 59.182 59.182 59.359 -0.177 RESID 11 (E): CB 28.648 28.648 29.728 -1.080 RESID 11 (E): H 8.194 8.194 7.747 0.447 RESID 12 (L): N 119.122 119.122 121.256 -2.134 RESID 12 (L): CA 57.650 57.650 58.245 -0.595 RESID 12 (L): CB 40.880 40.880 41.925 -1.045 RESID 12 (L): H 7.911 7.911 7.576 0.335 RESID 13 (L): C 178.370 178.370 178.894 -0.524 RESID 13 (L): CA 57.221 57.221 58.121 -0.900 RESID 13 (L): CB 41.098 41.098 40.740 0.358 RESID 14 (L): N 117.947 117.947 121.415 -3.468 RESID 14 (L): C 178.800 178.800 178.615 0.185 RESID 14 (L): CA 58.142 58.142 58.528 -0.386 RESID 14 (L): CB 39.913 39.913 41.607 -1.694 RESID 14 (L): H 8.182 8.182 8.056 0.126 RESID 15 (K): N 117.826 117.826 118.668 -0.842 RESID 15 (K): C 178.890 178.890 178.979 -0.089 RESID 15 (K): CA 59.034 59.034 59.921 -0.887 RESID 15 (K): CB 31.015 31.015 32.183 -1.168 RESID 15 (K): H 8.016 8.016 7.968 0.048 RESID 16 (K): N 119.743 119.743 119.078 0.665 RESID 16 (K): CA 58.395 58.395 58.350 0.045 RESID 16 (K): H 7.743 7.743 7.524 0.219 RESID 17 (I): N 120.972 120.972 120.567 0.405 RESID 17 (I): C 177.354 177.354 177.645 -0.291 RESID 17 (I): CA 65.323 65.323 65.499 -0.176 RESID 17 (I): CB 36.470 36.470 37.898 -1.429 RESID 17 (I): H 8.197 8.197 8.380 -0.183 RESID 18 (D): N 120.128 120.128 119.642 0.486 RESID 18 (D): C 179.507 179.507 178.533 0.974 RESID 18 (D): CA 57.800 57.800 57.231 0.569 RESID 18 (D): CB 39.368 39.368 40.744 -1.376 RESID 18 (D): H 8.528 8.528 8.233 0.295 RESID 19 (S): N 115.707 115.707 115.748 -0.041 RESID 19 (S): C 176.851 176.851 176.247 0.604 RESID 19 (S): CA 61.650 61.650 61.401 0.249 RESID 19 (S): H 8.034 8.034 7.691 0.343 RESID 20 (L): N 124.274 124.274 122.978 1.296 RESID 20 (L): C 179.036 179.036 178.476 0.560 RESID 20 (L): CA 57.250 57.250 58.281 -1.031 RESID 20 (L): CB 39.828 39.828 41.739 -1.911 RESID 20 (L): H 7.673 7.673 7.191 0.482 RESID 21 (I): N 119.928 119.928 114.966 4.962 RESID 21 (I): CA 65.880 65.880 64.936 0.944 RESID 21 (I): CB 37.130 37.130 37.212 -0.082 RESID 21 (I): H 8.234 8.234 7.410 0.824 RESID 22 (E): C 176.187 176.187 179.024 -2.837 RESID 22 (E): CA 59.220 59.220 59.355 -0.135 RESID 22 (E): CB 28.710 28.710 29.463 -0.753 RESID 23 (A): N 120.687 120.687 122.733 -2.046 RESID 23 (A): CA 54.776 54.776 55.080 -0.304 RESID 23 (A): CB 17.269 17.269 18.493 -1.224 RESID 23 (A): H 7.552 7.552 8.421 -0.869 RESID 24 (I): C 178.800 178.800 177.697 1.103 RESID 24 (I): CA 64.460 64.460 65.256 -0.796 RESID 24 (I): CB 36.228 36.228 37.875 -1.647 RESID 25 (K): N 120.633 120.633 119.778 0.855 RESID 25 (K): C 178.897 178.897 178.980 -0.083 RESID 25 (K): CA 60.480 60.480 58.921 1.559 RESID 25 (K): CB 31.340 31.340 31.944 -0.604 RESID 25 (K): H 8.624 8.624 7.778 0.846 RESID 26 (K): N 119.711 119.711 119.443 0.268 RESID 26 (K): CA 59.290 59.290 58.195 1.095 RESID 26 (K): CB 31.410 31.410 32.027 -0.617 RESID 26 (K): H 7.744 7.744 7.436 0.308 RESID 28 (I): C 177.780 177.780 177.116 0.664 RESID 28 (I): CA 66.300 66.300 63.474 2.826 RESID 28 (I): CB 36.820 36.820 37.678 -0.858 RESID 29 (A): N 120.160 120.160 122.233 -2.073 RESID 29 (A): C 181.050 181.050 179.820 1.230 RESID 29 (A): CA 54.758 54.758 55.418 -0.660 RESID 29 (A): CB 17.138 17.138 18.053 -0.915 RESID 29 (A): H 7.549 7.549 7.477 0.072 RESID 30 (E): N 118.889 118.889 119.178 -0.289 RESID 30 (E): C 179.960 179.960 179.104 0.856 RESID 30 (E): CA 58.376 58.376 58.813 -0.437 RESID 30 (E): CB 28.056 28.056 29.064 -1.008 RESID 30 (E): H 7.949 7.949 8.168 -0.220 RESID 31 (F): N 118.579 118.579 118.025 0.554 RESID 31 (F): C 180.110 180.110 178.017 2.093 RESID 31 (F): CA 58.076 58.076 62.067 -3.991 RESID 31 (F): CB 38.857 38.857 38.714 0.143 RESID 31 (F): H 8.446 8.446 8.282 0.164 RESID 32 (D): N 120.756 120.756 119.757 0.999 RESID 32 (D): C 179.529 179.529 178.366 1.163 RESID 32 (D): CA 58.110 58.110 57.335 0.775 RESID 32 (D): CB 39.697 39.697 40.755 -1.058 RESID 32 (D): H 8.145 8.145 7.601 0.544 RESID 33 (V): N 120.860 120.860 121.156 -0.296 RESID 33 (V): CA 65.870 65.870 66.840 -0.970 RESID 33 (V): CB 30.620 30.620 31.857 -1.237 RESID 33 (V): H 7.382 7.382 7.668 -0.286 RESID 34 (V): C 178.790 178.790 177.455 1.335 RESID 34 (V): CA 66.630 66.630 66.996 -0.366 RESID 34 (V): CB 30.700 30.700 30.961 -0.261 RESID 35 (K): N 118.960 118.960 120.120 -1.160 RESID 35 (K): C 178.650 178.650 178.910 -0.260 RESID 35 (K): CA 61.270 61.270 59.834 1.436 RESID 35 (K): CB 31.029 31.029 32.218 -1.190 RESID 35 (K): H 8.503 8.503 7.449 1.054 RESID 36 (E): N 118.266 118.266 118.596 -0.330 RESID 36 (E): C 179.507 179.507 179.013 0.494 RESID 36 (E): CA 59.297 59.297 58.768 0.529 RESID 36 (E): CB 28.319 28.319 29.414 -1.095 RESID 36 (E): H 7.635 7.635 7.791 -0.156 RESID 37 (S): N 116.774 116.774 115.937 0.837 RESID 37 (S): C 177.020 177.020 176.891 0.129 RESID 37 (S): CA 61.270 61.270 62.167 -0.897 RESID 37 (S): CB 62.454 62.454 63.062 -0.608 RESID 37 (S): H 8.315 8.315 8.283 0.032 RESID 38 (V): N 122.756 122.756 118.630 4.126 RESID 38 (V): C 178.115 178.115 177.090 1.025 RESID 38 (V): CA 66.460 66.460 65.792 0.668 RESID 38 (V): CB 30.358 30.358 30.974 -0.616 RESID 38 (V): H 8.513 8.513 8.021 0.492 RESID 39 (N): N 119.801 119.801 119.123 0.678 RESID 39 (N): CA 56.730 56.730 56.521 0.209 RESID 39 (N): CB 37.790 37.790 38.280 -0.490 RESID 39 (N): H 8.074 8.074 7.494 0.580 RESID 41 (L): C 178.720 178.720 178.664 0.056 RESID 41 (L): CA 57.747 57.747 57.553 0.194 RESID 41 (L): CB 41.620 41.620 41.813 -0.193 RESID 42 (S): N 112.233 112.233 114.671 -2.438 RESID 42 (S): CA 61.270 61.270 62.379 -1.109 RESID 42 (S): CB 62.388 62.388 62.751 -0.363 RESID 42 (S): H 8.288 8.288 8.059 0.229 RESID 43 (E): C 178.560 178.560 177.946 0.614 RESID 43 (E): CA 58.076 58.076 58.615 -0.539 RESID 43 (E): CB 28.790 28.790 29.468 -0.678 RESID 44 (K): N 120.772 120.772 116.957 3.815 RESID 44 (K): C 178.560 178.560 178.619 -0.059 RESID 44 (K): CA 58.405 58.405 57.828 0.577 RESID 44 (K): CB 31.819 31.819 32.633 -0.814 RESID 44 (K): H 8.146 8.146 7.448 0.698 RESID 45 (A): N 119.546 119.546 121.562 -2.016 RESID 45 (A): C 177.160 177.160 179.349 -2.189 RESID 45 (A): CA 53.536 53.536 54.190 -0.654 RESID 45 (A): CB 17.604 17.604 18.174 -0.570 RESID 45 (A): H 8.461 8.461 8.058 0.403 RESID 46 (K): N 115.143 115.143 118.822 -3.679 RESID 46 (K): C 177.940 177.940 177.581 0.359 RESID 46 (K): CA 59.064 59.064 58.135 0.929 RESID 46 (K): CB 32.214 32.214 32.474 -0.259 RESID 46 (K): H 7.254 7.254 7.731 -0.477 RESID 47 (T): N 103.581 103.581 112.225 -8.644 RESID 47 (T): C 173.800 173.800 173.696 0.104 RESID 47 (T): CA 61.038 61.038 62.562 -1.524 RESID 47 (T): CB 70.514 70.514 69.579 0.935 RESID 47 (T): H 7.385 7.385 7.554 -0.169 RESID 48 (D): N 122.666 122.666 122.457 0.209 RESID 48 (D): CA 50.418 50.418 50.840 -0.422 RESID 48 (D): CB 42.328 42.328 43.603 -1.275 RESID 48 (D): H 8.008 8.008 7.402 0.606 RESID 49 (P): C 179.640 179.640 178.745 0.895 RESID 49 (P): CA 64.197 64.197 65.282 -1.085 RESID 49 (P): CB 31.621 31.621 32.404 -0.783 RESID 50 (Q): N 118.077 118.077 118.194 -0.117 RESID 50 (Q): C 179.180 179.180 178.362 0.818 RESID 50 (Q): CA 58.537 58.537 58.533 0.004 RESID 50 (Q): CB 27.476 27.476 27.822 -0.346 RESID 50 (Q): H 8.305 8.305 7.946 0.359 RESID 51 (A): N 123.795 123.795 122.308 1.487 RESID 51 (A): CA 54.391 54.391 54.743 -0.352 RESID 51 (A): CB 17.209 17.209 18.113 -0.904 RESID 51 (A): H 7.550 7.550 8.695 -1.145 RESID 52 (A): N 119.621 119.621 120.315 -0.694 RESID 52 (A): C 179.710 179.710 179.307 0.403 RESID 52 (A): CA 55.181 55.181 54.929 0.252 RESID 52 (A): CB 17.144 17.144 18.271 -1.127 RESID 52 (A): H 7.691 7.691 8.312 -0.621 RESID 53 (E): N 118.436 118.436 118.407 0.029 RESID 53 (E): CA 59.099 59.099 58.670 0.429 RESID 53 (E): CB 28.648 28.648 29.309 -0.661 RESID 53 (E): H 7.900 7.900 7.752 0.148 RESID 56 (N): C 177.900 177.900 177.306 0.594 RESID 56 (N): CA 56.430 56.430 56.430 0.000 RESID 56 (N): CB 37.807 37.807 38.351 -0.544 RESID 57 (K): N 119.673 119.673 119.467 0.206 RESID 57 (K): C 176.070 176.070 178.540 -2.470 RESID 57 (K): CA 58.669 58.669 58.741 -0.072 RESID 57 (K): CB 36.161 36.161 32.177 3.984 RESID 57 (K): H 8.211 8.211 7.327 0.884 RESID 58 (L): N 122.397 122.397 121.274 1.123 RESID 58 (L): C 178.800 178.800 179.256 -0.456 RESID 58 (L): CA 58.170 58.170 57.967 0.203 RESID 58 (L): CB 42.060 42.060 41.223 0.837 RESID 58 (L): H 8.039 8.039 7.684 0.355 RESID 59 (I): N 118.483 118.483 119.628 -1.145 RESID 59 (I): CA 65.740 65.740 64.306 1.434 RESID 59 (I): CB 37.000 37.000 38.007 -1.007 RESID 59 (I): H 8.181 8.181 8.161 0.020 RESID 60 (E): N 121.209 121.209 120.559 0.650 RESID 60 (E): C 179.640 179.640 178.822 0.818 RESID 60 (E): CA 59.720 59.720 59.887 -0.167 RESID 60 (E): CB 28.920 28.920 29.453 -0.533 RESID 60 (E): H 8.255 8.255 7.786 0.469 RESID 61 (G): N 109.751 109.751 107.503 2.248 RESID 61 (G): CA 48.050 48.050 47.348 0.702 RESID 61 (G): H 8.532 8.532 8.291 0.241 RESID 62 (Y): N 116.869 116.869 118.739 -1.870 RESID 62 (Y): C 175.430 175.430 176.445 -1.015 RESID 62 (Y): CA 61.560 61.560 61.180 0.380 RESID 62 (Y): CB 37.810 37.810 38.157 -0.347 RESID 62 (Y): H 8.153 8.153 7.940 0.213 RESID 63 (T): N 114.262 114.262 112.775 1.487 RESID 63 (T): C 174.950 174.950 175.156 -0.206 RESID 63 (T): CA 64.850 64.850 65.107 -0.257 RESID 63 (T): CB 68.770 68.770 68.740 0.030 RESID 63 (T): H 7.701 7.701 7.286 0.415 RESID 64 (Y): N 116.321 116.321 119.020 -2.699 RESID 64 (Y): C 175.670 175.670 175.144 0.526 RESID 64 (Y): CA 57.155 57.155 56.246 0.909 RESID 64 (Y): CB 39.320 39.320 37.370 1.950 RESID 64 (Y): H 8.111 8.111 7.889 0.222 RESID 65 (G): N 110.079 110.079 108.460 1.619 RESID 65 (G): C 174.440 174.440 175.026 -0.586 RESID 65 (G): CA 44.760 44.760 44.448 0.312 RESID 65 (G): H 7.732 7.732 7.526 0.206 RESID 66 (E): N 121.587 121.587 126.598 -5.011 RESID 66 (E): H 8.646 8.646 8.723 -0.077 RESID 68 (R): C 179.340 179.340 178.092 1.248 RESID 68 (R): CA 59.800 59.800 58.487 1.313 RESID 68 (R): CB 28.594 28.594 29.918 -1.324 RESID 69 (K): N 118.590 118.590 119.397 -0.807 RESID 69 (K): CA 58.040 58.040 59.258 -1.218 RESID 69 (K): CB 30.818 30.818 32.204 -1.386 RESID 69 (K): H 7.692 7.692 7.224 0.468 RESID 72 (D): C 179.930 179.930 178.648 1.282 RESID 72 (D): CA 57.089 57.089 57.387 -0.298 RESID 72 (D): CB 39.650 39.650 40.712 -1.062 RESID 73 (S): N 115.050 115.050 114.884 0.166 RESID 73 (S): C 177.130 177.130 175.859 1.271 RESID 73 (S): CA 61.001 61.001 61.182 -0.181 RESID 73 (S): CB 62.783 62.783 62.878 -0.095 RESID 73 (S): H 8.091 8.091 8.110 -0.019 RESID 74 (A): N 122.962 122.962 124.706 -1.744 RESID 74 (A): CA 55.285 55.285 54.754 0.531 RESID 74 (A): CB 16.743 16.743 18.295 -1.552 RESID 74 (A): H 8.338 8.338 7.218 1.120 RESID 75 (L): C 179.350 179.350 178.959 0.391 RESID 75 (L): CA 58.076 58.076 57.307 0.769 RESID 75 (L): CB 39.847 39.847 40.942 -1.095 RESID 76 (S): N 113.256 113.256 115.190 -1.934 RESID 76 (S): CA 61.073 61.073 62.091 -1.018 RESID 76 (S): CB 62.322 62.322 62.459 -0.137 RESID 76 (S): H 7.978 7.978 7.936 0.042 RESID 77 (K): C 179.000 179.000 179.110 -0.110 RESID 77 (K): CA 58.210 58.210 59.199 -0.989 RESID 77 (K): CB 31.230 31.230 32.300 -1.071 RESID 78 (I): N 119.678 119.678 119.774 -0.096 RESID 78 (I): C 179.980 179.980 177.878 2.102 RESID 78 (I): CA 66.039 66.039 63.599 2.440 RESID 78 (I): CB 37.350 37.350 36.685 0.665 RESID 78 (I): H 8.215 8.215 7.510 0.705 RESID 79 (E): N 118.412 118.412 120.859 -2.447 RESID 79 (E): C 180.107 180.107 178.952 1.155 RESID 79 (E): CA 59.195 59.195 60.108 -0.913 RESID 79 (E): CB 28.714 28.714 29.411 -0.697 RESID 79 (E): H 8.196 8.196 8.134 0.062 RESID 80 (K): N 119.743 119.743 119.009 0.734 RESID 80 (K): C 179.000 179.000 179.161 -0.161 RESID 80 (K): CA 59.195 59.195 59.530 -0.335 RESID 80 (K): CB 31.424 31.424 32.278 -0.854 RESID 80 (K): H 7.743 7.743 7.659 0.084 RESID 81 (L): N 119.713 119.713 121.591 -1.878 RESID 81 (L): C 179.110 179.110 178.973 0.137 RESID 81 (L): CA 58.113 58.113 57.610 0.503 RESID 81 (L): CB 40.550 40.550 41.346 -0.796 RESID 81 (L): H 8.196 8.196 7.640 0.556 RESID 82 (I): N 119.985 119.985 119.241 0.744 RESID 82 (I): C 178.100 178.100 177.732 0.368 RESID 82 (I): CA 65.810 65.810 65.874 -0.064 RESID 82 (I): CB 36.672 36.672 37.445 -0.773 RESID 82 (I): H 8.345 8.345 8.098 0.247 RESID 83 (E): N 118.503 118.503 119.826 -1.323 RESID 83 (E): CA 59.100 59.100 59.113 -0.013 RESID 83 (E): CB 28.780 28.780 29.608 -0.828 RESID 83 (E): H 7.764 7.764 8.239 -0.475 RESID 87 (P): C 177.200 177.200 177.501 -0.301 RESID 87 (P): CA 63.800 63.800 64.033 -0.233 RESID 87 (P): CB 31.230 31.230 32.138 -0.908 RESID 88 (A): N 120.979 120.979 121.057 -0.078 RESID 88 (A): C 179.750 179.750 178.795 0.955 RESID 88 (A): CA 52.588 52.588 54.351 -1.763 RESID 88 (A): CB 18.124 18.124 17.383 0.741 RESID 88 (A): H 8.054 8.054 8.330 -0.276 RESID 89 (R): N 118.479 118.479 121.348 -2.869 RESID 89 (R): CA 55.810 55.810 55.180 0.630 RESID 89 (R): CB 29.042 29.042 31.378 -2.337 RESID 89 (R): H 7.903 7.903 8.571 -0.668 RESID 105 (K): C 176.040 176.040 175.563 0.477 RESID 105 (K): CA 56.102 56.102 54.703 1.399 RESID 105 (K): CB 31.950 31.950 33.440 -1.490 RESID 106 (I): N 123.032 123.032 120.723 2.309 RESID 106 (I): C 175.260 175.260 174.795 0.465 RESID 106 (I): CA 61.169 61.169 60.177 0.992 RESID 106 (I): CB 37.807 37.807 39.135 -1.327 RESID 106 (I): H 8.066 8.066 8.237 -0.171 N HA C CA CB H RESID 3 (I): -1.731 ----- -0.536 0.889 -0.269 -0.143 RESID 4 (V): 2.447 ----- ----- -1.033 -0.290 -0.335 RESID 9 (N): ----- ----- -0.440 -2.211 ----- ----- RESID 10 (K): 0.165 ----- -0.548 0.232 -1.562 0.301 RESID 11 (E): -0.972 ----- 0.292 -0.177 -1.080 0.447 RESID 12 (L): -2.134 ----- ----- -0.595 -1.045 0.335 RESID 13 (L): ----- ----- -0.524 -0.900 0.358 ----- RESID 14 (L): -3.468 ----- 0.185 -0.386 -1.694 0.126 RESID 15 (K): -0.842 ----- -0.089 -0.887 -1.168 0.048 RESID 16 (K): 0.665 ----- ----- 0.045 ----- 0.219 RESID 17 (I): 0.405 ----- -0.291 -0.176 -1.429 -0.183 RESID 18 (D): 0.486 ----- 0.974 0.569 -1.376 0.295 RESID 19 (S): -0.041 ----- 0.604 0.249 ----- 0.343 RESID 20 (L): 1.296 ----- 0.560 -1.031 -1.911 0.482 RESID 21 (I): 4.962 ----- ----- 0.944 -0.082 0.824 RESID 22 (E): ----- ----- -2.837 -0.135 -0.753 ----- RESID 23 (A): -2.046 ----- ----- -0.304 -1.224 -0.869 RESID 24 (I): ----- ----- 1.103 -0.796 -1.647 ----- RESID 25 (K): 0.855 ----- -0.083 1.559 -0.604 0.846 RESID 26 (K): 0.268 ----- ----- 1.095 -0.617 0.308 RESID 28 (I): ----- ----- 0.664 2.826 -0.858 ----- RESID 29 (A): -2.073 ----- 1.230 -0.660 -0.915 0.072 RESID 30 (E): -0.289 ----- 0.856 -0.437 -1.008 -0.220 RESID 31 (F): 0.554 ----- 2.093 -3.991 0.143 0.164 RESID 32 (D): 0.999 ----- 1.163 0.775 -1.058 0.544 RESID 33 (V): -0.296 ----- ----- -0.970 -1.237 -0.286 RESID 34 (V): ----- ----- 1.335 -0.366 -0.261 ----- RESID 35 (K): -1.160 ----- -0.260 1.436 -1.190 1.054 RESID 36 (E): -0.330 ----- 0.494 0.529 -1.095 -0.156 RESID 37 (S): 0.837 ----- 0.129 -0.897 -0.608 0.032 RESID 38 (V): 4.126 ----- 1.025 0.668 -0.616 0.492 RESID 39 (N): 0.678 ----- ----- 0.209 -0.490 0.580 RESID 41 (L): ----- ----- 0.056 0.194 -0.193 ----- RESID 42 (S): -2.438 ----- ----- -1.109 -0.363 0.229 RESID 43 (E): ----- ----- 0.614 -0.539 -0.678 ----- RESID 44 (K): 3.815 ----- -0.059 0.577 -0.814 0.698 RESID 45 (A): -2.016 ----- -2.189 -0.654 -0.570 0.403 RESID 46 (K): -3.679 ----- 0.359 0.929 -0.259 -0.477 RESID 47 (T): -8.644 ----- 0.104 -1.524 0.935 -0.169 RESID 48 (D): 0.209 ----- ----- -0.422 -1.275 0.606 RESID 49 (P): ----- ----- 0.895 -1.085 -0.783 ----- RESID 50 (Q): -0.117 ----- 0.818 0.004 -0.346 0.359 RESID 51 (A): 1.487 ----- ----- -0.352 -0.904 -1.145 RESID 52 (A): -0.694 ----- 0.403 0.252 -1.127 -0.621 RESID 53 (E): 0.029 ----- ----- 0.429 -0.661 0.148 RESID 56 (N): ----- ----- 0.594 0.000 -0.544 ----- RESID 57 (K): 0.206 ----- -2.470 -0.072 3.984 0.884 RESID 58 (L): 1.123 ----- -0.456 0.203 0.837 0.355 RESID 59 (I): -1.145 ----- ----- 1.434 -1.007 0.020 RESID 60 (E): 0.650 ----- 0.818 -0.167 -0.533 0.469 RESID 61 (G): 2.248 ----- ----- 0.702 ----- 0.241 RESID 62 (Y): -1.870 ----- -1.015 0.380 -0.347 0.213 RESID 63 (T): 1.487 ----- -0.206 -0.257 0.030 0.415 RESID 64 (Y): -2.699 ----- 0.526 0.909 1.950 0.222 RESID 65 (G): 1.619 ----- -0.586 0.312 ----- 0.206 RESID 66 (E): -5.011 ----- ----- ----- ----- -0.077 RESID 68 (R): ----- ----- 1.248 1.313 -1.324 ----- RESID 69 (K): -0.807 ----- ----- -1.218 -1.386 0.468 RESID 72 (D): ----- ----- 1.282 -0.298 -1.062 ----- RESID 73 (S): 0.166 ----- 1.271 -0.181 -0.095 -0.019 RESID 74 (A): -1.744 ----- ----- 0.531 -1.552 1.120 RESID 75 (L): ----- ----- 0.391 0.769 -1.095 ----- RESID 76 (S): -1.934 ----- ----- -1.018 -0.137 0.042 RESID 77 (K): ----- ----- -0.110 -0.989 -1.071 ----- RESID 78 (I): -0.096 ----- 2.102 2.440 0.665 0.705 RESID 79 (E): -2.447 ----- 1.155 -0.913 -0.697 0.062 RESID 80 (K): 0.734 ----- -0.161 -0.335 -0.854 0.084 RESID 81 (L): -1.878 ----- 0.137 0.503 -0.796 0.556 RESID 82 (I): 0.744 ----- 0.368 -0.064 -0.773 0.247 RESID 83 (E): -1.323 ----- ----- -0.013 -0.828 -0.475 RESID 87 (P): ----- ----- -0.301 -0.233 -0.908 ----- RESID 88 (A): -0.078 ----- 0.955 -1.763 0.741 -0.276 RESID 89 (R): -2.869 ----- ----- 0.630 -2.337 -0.668 RESID 105 (K): ----- ----- 0.477 1.399 -1.490 ----- RESID 106 (I): 2.309 ----- 0.465 0.992 -1.327 -0.171 DATA CS_STAT_INFO N RMS: 2.188 ppm Count: 59 Average Difference: 0.361 +/- 2.177 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.965 ppm Count: 56 Average Difference: -0.256 +/- 0.939 ppm DATA CS_STAT_INFO CA RMS: 1.010 ppm Count: 75 Average Difference: 0.034 +/- 1.016 ppm DATA CS_STAT_INFO CB RMS: 1.228 ppm Count: 70 Average Difference: 0.572 +/- 1.095 ppm DATA CS_STAT_INFO HN RMS: 0.475 ppm Count: 59 Average Difference: -0.169 +/- 0.447 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (S): C 175.116 175.116 175.834 -0.718 RESID 2 (S): CA 58.724 58.724 60.209 -1.485 RESID 2 (S): CB 68.486 68.486 63.504 4.982 RESID 3 (I): N 121.831 121.831 123.377 -1.546 RESID 3 (I): C 177.161 177.161 177.815 -0.654 RESID 3 (I): CA 63.327 63.327 62.736 0.591 RESID 3 (I): CB 37.515 37.515 37.716 -0.201 RESID 3 (I): H 7.879 7.879 8.003 -0.124 RESID 4 (V): N 121.833 121.833 118.818 3.015 RESID 4 (V): CA 63.551 63.551 64.746 -1.195 RESID 4 (V): CB 31.312 31.312 31.533 -0.221 RESID 4 (V): H 7.865 7.865 8.181 -0.316 RESID 9 (N): C 176.669 176.669 177.246 -0.577 RESID 9 (N): CA 54.193 54.193 56.274 -2.081 RESID 10 (K): N 120.745 120.745 120.845 -0.100 RESID 10 (K): C 178.083 178.083 178.561 -0.478 RESID 10 (K): CA 59.382 59.382 59.152 0.230 RESID 10 (K): CB 30.722 30.722 32.268 -1.546 RESID 10 (K): H 8.283 8.283 7.986 0.297 RESID 11 (E): N 118.409 118.409 119.475 -1.066 RESID 11 (E): C 178.993 178.993 178.906 0.087 RESID 11 (E): CA 59.182 59.182 59.265 -0.083 RESID 11 (E): CB 28.648 28.648 29.736 -1.088 RESID 11 (E): H 8.194 8.194 7.687 0.507 RESID 12 (L): N 119.122 119.122 121.284 -2.162 RESID 12 (L): CA 57.650 57.650 58.147 -0.497 RESID 12 (L): CB 40.880 40.880 41.958 -1.078 RESID 12 (L): H 7.911 7.911 7.642 0.269 RESID 13 (L): C 178.370 178.370 178.761 -0.391 RESID 13 (L): CA 57.221 57.221 58.257 -1.036 RESID 13 (L): CB 41.098 41.098 41.044 0.054 RESID 14 (L): N 117.947 117.947 121.227 -3.280 RESID 14 (L): C 178.800 178.800 178.819 -0.019 RESID 14 (L): CA 58.142 58.142 58.547 -0.405 RESID 14 (L): CB 39.913 39.913 41.603 -1.690 RESID 14 (L): H 8.182 8.182 8.244 -0.062 RESID 15 (K): N 117.826 117.826 118.465 -0.639 RESID 15 (K): C 178.890 178.890 178.961 -0.071 RESID 15 (K): CA 59.034 59.034 59.873 -0.839 RESID 15 (K): CB 31.015 31.015 32.139 -1.124 RESID 15 (K): H 8.016 8.016 8.184 -0.168 RESID 16 (K): N 119.743 119.743 120.027 -0.284 RESID 16 (K): CA 58.395 58.395 59.063 -0.668 RESID 16 (K): H 7.743 7.743 7.535 0.208 RESID 17 (I): N 120.972 120.972 119.608 1.364 RESID 17 (I): C 177.354 177.354 177.608 -0.254 RESID 17 (I): CA 65.323 65.323 65.043 0.280 RESID 17 (I): CB 36.470 36.470 37.768 -1.298 RESID 17 (I): H 8.197 8.197 8.347 -0.150 RESID 18 (D): N 120.128 120.128 120.513 -0.385 RESID 18 (D): C 179.507 179.507 178.460 1.047 RESID 18 (D): CA 57.800 57.800 57.617 0.182 RESID 18 (D): CB 39.368 39.368 40.865 -1.497 RESID 18 (D): H 8.528 8.528 8.214 0.314 RESID 19 (S): N 115.707 115.707 116.001 -0.294 RESID 19 (S): C 176.851 176.851 176.235 0.616 RESID 19 (S): CA 61.650 61.650 61.907 -0.258 RESID 19 (S): H 8.034 8.034 7.699 0.335 RESID 20 (L): N 124.274 124.274 123.539 0.735 RESID 20 (L): C 179.036 179.036 177.814 1.222 RESID 20 (L): CA 57.250 57.250 58.511 -1.261 RESID 20 (L): CB 39.828 39.828 41.962 -2.134 RESID 20 (L): H 7.673 7.673 7.393 0.280 RESID 21 (I): N 119.928 119.928 115.688 4.240 RESID 21 (I): CA 65.880 65.880 64.813 1.067 RESID 21 (I): CB 37.130 37.130 37.141 -0.011 RESID 21 (I): H 8.234 8.234 7.391 0.843 RESID 22 (E): C 176.187 176.187 178.892 -2.705 RESID 22 (E): CA 59.220 59.220 59.844 -0.624 RESID 22 (E): CB 28.710 28.710 29.672 -0.962 RESID 23 (A): N 120.687 120.687 122.040 -1.353 RESID 23 (A): CA 54.776 54.776 55.172 -0.396 RESID 23 (A): CB 17.269 17.269 18.351 -1.082 RESID 23 (A): H 7.552 7.552 8.219 -0.667 RESID 24 (I): C 178.800 178.800 177.881 0.919 RESID 24 (I): CA 64.460 64.460 64.967 -0.507 RESID 24 (I): CB 36.228 36.228 37.608 -1.380 RESID 25 (K): N 120.633 120.633 119.867 0.766 RESID 25 (K): C 178.897 178.897 178.728 0.169 RESID 25 (K): CA 60.480 60.480 59.376 1.105 RESID 25 (K): CB 31.340 31.340 31.990 -0.650 RESID 25 (K): H 8.624 8.624 8.069 0.555 RESID 26 (K): N 119.711 119.711 119.356 0.355 RESID 26 (K): CA 59.290 59.290 58.643 0.647 RESID 26 (K): CB 31.410 31.410 32.078 -0.668 RESID 26 (K): H 7.744 7.744 7.254 0.490 RESID 28 (I): C 177.780 177.780 177.261 0.519 RESID 28 (I): CA 66.300 66.300 64.803 1.497 RESID 28 (I): CB 36.820 36.820 37.906 -1.086 RESID 29 (A): N 120.160 120.160 122.459 -2.299 RESID 29 (A): C 181.050 181.050 179.921 1.129 RESID 29 (A): CA 54.758 54.758 54.718 0.040 RESID 29 (A): CB 17.138 17.138 18.310 -1.172 RESID 29 (A): H 7.549 7.549 7.488 0.061 RESID 30 (E): N 118.889 118.889 118.842 0.047 RESID 30 (E): C 179.960 179.960 178.909 1.051 RESID 30 (E): CA 58.376 58.376 58.731 -0.355 RESID 30 (E): CB 28.056 28.056 29.072 -1.016 RESID 30 (E): H 7.949 7.949 7.716 0.233 RESID 31 (F): N 118.579 118.579 118.904 -0.325 RESID 31 (F): C 180.110 180.110 177.850 2.260 RESID 31 (F): CA 58.076 58.076 61.626 -3.550 RESID 31 (F): CB 38.857 38.857 38.490 0.367 RESID 31 (F): H 8.446 8.446 7.535 0.911 RESID 32 (D): N 120.756 120.756 118.956 1.800 RESID 32 (D): C 179.529 179.529 178.485 1.044 RESID 32 (D): CA 58.110 58.110 57.194 0.916 RESID 32 (D): CB 39.697 39.697 40.288 -0.591 RESID 32 (D): H 8.145 8.145 7.989 0.156 RESID 33 (V): N 120.860 120.860 121.291 -0.431 RESID 33 (V): CA 65.870 65.870 66.244 -0.374 RESID 33 (V): CB 30.620 30.620 31.810 -1.190 RESID 33 (V): H 7.382 7.382 7.374 0.008 RESID 34 (V): C 178.790 178.790 177.728 1.062 RESID 34 (V): CA 66.630 66.630 67.275 -0.645 RESID 34 (V): CB 30.700 30.700 31.282 -0.582 RESID 35 (K): N 118.960 118.960 119.604 -0.644 RESID 35 (K): C 178.650 178.650 179.010 -0.360 RESID 35 (K): CA 61.270 61.270 59.983 1.286 RESID 35 (K): CB 31.029 31.029 32.215 -1.186 RESID 35 (K): H 8.503 8.503 8.010 0.493 RESID 36 (E): N 118.266 118.266 118.396 -0.130 RESID 36 (E): C 179.507 179.507 178.923 0.584 RESID 36 (E): CA 59.297 59.297 58.301 0.996 RESID 36 (E): CB 28.319 28.319 29.206 -0.887 RESID 36 (E): H 7.635 7.635 7.781 -0.146 RESID 37 (S): N 116.774 116.774 116.066 0.708 RESID 37 (S): C 177.020 177.020 176.927 0.093 RESID 37 (S): CA 61.270 61.270 62.156 -0.886 RESID 37 (S): CB 62.454 62.454 63.144 -0.690 RESID 37 (S): H 8.315 8.315 8.073 0.242 RESID 38 (V): N 122.756 122.756 118.794 3.962 RESID 38 (V): C 178.115 178.115 177.469 0.646 RESID 38 (V): CA 66.460 66.460 66.213 0.247 RESID 38 (V): CB 30.358 30.358 31.249 -0.891 RESID 38 (V): H 8.513 8.513 8.158 0.355 RESID 39 (N): N 119.801 119.801 119.194 0.607 RESID 39 (N): CA 56.730 56.730 56.195 0.535 RESID 39 (N): CB 37.790 37.790 37.922 -0.132 RESID 39 (N): H 8.074 8.074 7.507 0.567 RESID 41 (L): C 178.720 178.720 178.835 -0.115 RESID 41 (L): CA 57.747 57.747 57.839 -0.092 RESID 41 (L): CB 41.620 41.620 41.935 -0.315 RESID 42 (S): N 112.233 112.233 114.515 -2.282 RESID 42 (S): CA 61.270 61.270 61.652 -0.382 RESID 42 (S): CB 62.388 62.388 62.832 -0.444 RESID 42 (S): H 8.288 8.288 8.006 0.282 RESID 43 (E): C 178.560 178.560 178.596 -0.036 RESID 43 (E): CA 58.076 58.076 58.979 -0.903 RESID 43 (E): CB 28.790 28.790 29.518 -0.728 RESID 44 (K): N 120.772 120.772 117.573 3.199 RESID 44 (K): C 178.560 178.560 179.089 -0.529 RESID 44 (K): CA 58.405 58.405 58.051 0.354 RESID 44 (K): CB 31.819 31.819 32.301 -0.482 RESID 44 (K): H 8.146 8.146 7.636 0.510 RESID 45 (A): N 119.546 119.546 122.695 -3.149 RESID 45 (A): C 177.160 177.160 179.571 -2.411 RESID 45 (A): CA 53.536 53.536 54.952 -1.416 RESID 45 (A): CB 17.604 17.604 18.053 -0.449 RESID 45 (A): H 8.461 8.461 8.346 0.115 RESID 46 (K): N 115.143 115.143 116.563 -1.420 RESID 46 (K): C 177.940 177.940 177.619 0.321 RESID 46 (K): CA 59.064 59.064 58.297 0.767 RESID 46 (K): CB 32.214 32.214 32.348 -0.134 RESID 46 (K): H 7.254 7.254 7.786 -0.532 RESID 47 (T): N 103.581 103.581 113.173 -9.592 RESID 47 (T): C 173.800 173.800 174.154 -0.354 RESID 47 (T): CA 61.038 61.038 62.543 -1.505 RESID 47 (T): CB 70.514 70.514 69.056 1.458 RESID 47 (T): H 7.385 7.385 7.500 -0.115 RESID 48 (D): N 122.666 122.666 121.193 1.473 RESID 48 (D): CA 50.418 50.418 51.178 -0.760 RESID 48 (D): CB 42.328 42.328 43.661 -1.333 RESID 48 (D): H 8.008 8.008 7.613 0.395 RESID 49 (P): C 179.640 179.640 178.531 1.109 RESID 49 (P): CA 64.197 64.197 65.462 -1.265 RESID 49 (P): CB 31.621 31.621 32.436 -0.815 RESID 50 (Q): N 118.077 118.077 118.287 -0.210 RESID 50 (Q): C 179.180 179.180 178.371 0.809 RESID 50 (Q): CA 58.537 58.537 58.557 -0.020 RESID 50 (Q): CB 27.476 27.476 27.938 -0.462 RESID 50 (Q): H 8.305 8.305 7.913 0.392 RESID 51 (A): N 123.795 123.795 122.090 1.705 RESID 51 (A): CA 54.391 54.391 54.808 -0.417 RESID 51 (A): CB 17.209 17.209 18.138 -0.929 RESID 51 (A): H 7.550 7.550 8.692 -1.142 RESID 52 (A): N 119.621 119.621 119.379 0.242 RESID 52 (A): C 179.710 179.710 179.219 0.491 RESID 52 (A): CA 55.181 55.181 54.903 0.278 RESID 52 (A): CB 17.144 17.144 18.344 -1.200 RESID 52 (A): H 7.691 7.691 8.272 -0.581 RESID 53 (E): N 118.436 118.436 118.140 0.296 RESID 53 (E): CA 59.099 59.099 58.586 0.513 RESID 53 (E): CB 28.648 28.648 29.314 -0.666 RESID 53 (E): H 7.900 7.900 7.757 0.143 RESID 56 (N): C 177.900 177.900 177.477 0.423 RESID 56 (N): CA 56.430 56.430 56.483 -0.053 RESID 56 (N): CB 37.807 37.807 38.388 -0.581 RESID 57 (K): N 119.673 119.673 119.366 0.307 RESID 57 (K): C 176.070 176.070 178.860 -2.790 RESID 57 (K): CA 58.669 58.669 58.797 -0.128 RESID 57 (K): CB 36.161 36.161 32.215 3.946 RESID 57 (K): H 8.211 8.211 7.480 0.731 RESID 58 (L): N 122.397 122.397 121.627 0.770 RESID 58 (L): C 178.800 178.800 179.416 -0.616 RESID 58 (L): CA 58.170 58.170 57.947 0.223 RESID 58 (L): CB 42.060 42.060 41.331 0.729 RESID 58 (L): H 8.039 8.039 7.913 0.126 RESID 59 (I): N 118.483 118.483 118.527 -0.044 RESID 59 (I): CA 65.740 65.740 63.480 2.260 RESID 59 (I): CB 37.000 37.000 38.147 -1.147 RESID 59 (I): H 8.181 8.181 8.121 0.060 RESID 60 (E): N 121.209 121.209 121.179 0.030 RESID 60 (E): C 179.640 179.640 179.223 0.417 RESID 60 (E): CA 59.720 59.720 59.221 0.499 RESID 60 (E): CB 28.920 28.920 29.442 -0.522 RESID 60 (E): H 8.255 8.255 7.789 0.466 RESID 61 (G): N 109.751 109.751 106.958 2.793 RESID 61 (G): CA 48.050 48.050 46.860 1.190 RESID 61 (G): H 8.532 8.532 8.274 0.258 RESID 62 (Y): N 116.869 116.869 121.905 -5.036 RESID 62 (Y): C 175.430 175.430 178.092 -2.662 RESID 62 (Y): CA 61.560 61.560 61.100 0.460 RESID 62 (Y): CB 37.810 37.810 38.342 -0.532 RESID 62 (Y): H 8.153 8.153 7.695 0.458 RESID 63 (T): N 114.262 114.262 114.898 -0.636 RESID 63 (T): C 174.950 174.950 175.121 -0.171 RESID 63 (T): CA 64.850 64.850 64.550 0.300 RESID 63 (T): CB 68.770 68.770 68.598 0.172 RESID 63 (T): H 7.701 7.701 7.571 0.130 RESID 64 (Y): N 116.321 116.321 119.743 -3.422 RESID 64 (Y): C 175.670 175.670 176.182 -0.512 RESID 64 (Y): CA 57.155 57.155 56.438 0.717 RESID 64 (Y): CB 39.320 39.320 37.573 1.747 RESID 64 (Y): H 8.111 8.111 7.305 0.806 RESID 65 (G): N 110.079 110.079 109.566 0.513 RESID 65 (G): C 174.440 174.440 174.689 -0.249 RESID 65 (G): CA 44.760 44.760 45.103 -0.343 RESID 65 (G): H 7.732 7.732 7.896 -0.164 RESID 66 (E): N 121.587 121.587 123.414 -1.827 RESID 66 (E): H 8.646 8.646 8.402 0.244 RESID 68 (R): C 179.340 179.340 178.435 0.905 RESID 68 (R): CA 59.800 59.800 58.555 1.245 RESID 68 (R): CB 28.594 28.594 30.029 -1.435 RESID 69 (K): N 118.590 118.590 119.608 -1.018 RESID 69 (K): CA 58.040 58.040 59.496 -1.456 RESID 69 (K): CB 30.818 30.818 32.218 -1.400 RESID 69 (K): H 7.692 7.692 7.433 0.260 RESID 72 (D): C 179.930 179.930 178.819 1.111 RESID 72 (D): CA 57.089 57.089 57.721 -0.632 RESID 72 (D): CB 39.650 39.650 40.811 -1.161 RESID 73 (S): N 115.050 115.050 115.390 -0.340 RESID 73 (S): C 177.130 177.130 176.358 0.772 RESID 73 (S): CA 61.001 61.001 61.491 -0.490 RESID 73 (S): CB 62.783 62.783 62.888 -0.105 RESID 73 (S): H 8.091 8.091 7.873 0.218 RESID 74 (A): N 122.962 122.962 124.946 -1.984 RESID 74 (A): CA 55.285 55.285 55.021 0.264 RESID 74 (A): CB 16.743 16.743 18.321 -1.578 RESID 74 (A): H 8.338 8.338 7.734 0.604 RESID 75 (L): C 179.350 179.350 179.017 0.333 RESID 75 (L): CA 58.076 58.076 57.198 0.878 RESID 75 (L): CB 39.847 39.847 40.957 -1.110 RESID 76 (S): N 113.256 113.256 114.442 -1.186 RESID 76 (S): CA 61.073 61.073 62.078 -1.004 RESID 76 (S): CB 62.322 62.322 62.643 -0.321 RESID 76 (S): H 7.978 7.978 7.979 -0.001 RESID 77 (K): C 179.000 179.000 178.605 0.395 RESID 77 (K): CA 58.210 58.210 59.314 -1.104 RESID 77 (K): CB 31.230 31.230 32.313 -1.083 RESID 78 (I): N 119.678 119.678 120.129 -0.451 RESID 78 (I): C 179.980 179.980 177.999 1.981 RESID 78 (I): CA 66.039 66.039 64.147 1.892 RESID 78 (I): CB 37.350 37.350 37.109 0.241 RESID 78 (I): H 8.215 8.215 7.287 0.927 RESID 79 (E): N 118.412 118.412 120.175 -1.763 RESID 79 (E): C 180.107 180.107 179.105 1.002 RESID 79 (E): CA 59.195 59.195 59.890 -0.695 RESID 79 (E): CB 28.714 28.714 29.363 -0.649 RESID 79 (E): H 8.196 8.196 7.912 0.284 RESID 80 (K): N 119.743 119.743 119.818 -0.075 RESID 80 (K): C 179.000 179.000 179.041 -0.041 RESID 80 (K): CA 59.195 59.195 59.541 -0.346 RESID 80 (K): CB 31.424 31.424 32.340 -0.916 RESID 80 (K): H 7.743 7.743 7.642 0.101 RESID 81 (L): N 119.713 119.713 120.865 -1.152 RESID 81 (L): C 179.110 179.110 179.108 0.002 RESID 81 (L): CA 58.113 58.113 57.949 0.164 RESID 81 (L): CB 40.550 40.550 41.295 -0.745 RESID 81 (L): H 8.196 8.196 7.581 0.615 RESID 82 (I): N 119.985 119.985 118.487 1.498 RESID 82 (I): C 178.100 178.100 178.038 0.062 RESID 82 (I): CA 65.810 65.810 65.658 0.152 RESID 82 (I): CB 36.672 36.672 37.529 -0.857 RESID 82 (I): H 8.345 8.345 7.705 0.640 RESID 83 (E): N 118.503 118.503 119.852 -1.349 RESID 83 (E): CA 59.100 59.100 59.023 0.077 RESID 83 (E): CB 28.780 28.780 29.748 -0.969 RESID 83 (E): H 7.764 7.764 8.106 -0.342 RESID 87 (P): C 177.200 177.200 177.934 -0.734 RESID 87 (P): CA 63.800 63.800 64.861 -1.061 RESID 87 (P): CB 31.230 31.230 32.306 -1.076 RESID 88 (A): N 120.979 120.979 119.189 1.790 RESID 88 (A): C 179.750 179.750 178.802 0.948 RESID 88 (A): CA 52.588 52.588 54.269 -1.681 RESID 88 (A): CB 18.124 18.124 17.421 0.703 RESID 88 (A): H 8.054 8.054 8.268 -0.214 RESID 89 (R): N 118.479 118.479 119.902 -1.423 RESID 89 (R): CA 55.810 55.810 56.779 -0.969 RESID 89 (R): CB 29.042 29.042 31.818 -2.776 RESID 89 (R): H 7.903 7.903 8.269 -0.366 RESID 105 (K): C 176.040 176.040 176.481 -0.441 RESID 105 (K): CA 56.102 56.102 55.960 0.142 RESID 105 (K): CB 31.950 31.950 32.277 -0.327 RESID 106 (I): N 123.032 123.032 122.190 0.842 RESID 106 (I): C 175.260 175.260 176.154 -0.894 RESID 106 (I): CA 61.169 61.169 61.816 -0.646 RESID 106 (I): CB 37.807 37.807 38.410 -0.603 RESID 106 (I): H 8.066 8.066 8.770 -0.704 N HA C CA CB H RESID 3 (I): -1.546 ----- -0.654 0.591 -0.201 -0.124 RESID 4 (V): 3.015 ----- ----- -1.195 -0.221 -0.316 RESID 9 (N): ----- ----- -0.577 -2.081 ----- ----- RESID 10 (K): -0.100 ----- -0.478 0.230 -1.546 0.297 RESID 11 (E): -1.066 ----- 0.087 -0.083 -1.088 0.507 RESID 12 (L): -2.162 ----- ----- -0.497 -1.078 0.269 RESID 13 (L): ----- ----- -0.391 -1.036 0.054 ----- RESID 14 (L): -3.280 ----- -0.019 -0.405 -1.690 -0.062 RESID 15 (K): -0.639 ----- -0.071 -0.839 -1.124 -0.168 RESID 16 (K): -0.284 ----- ----- -0.668 ----- 0.208 RESID 17 (I): 1.364 ----- -0.254 0.280 -1.298 -0.150 RESID 18 (D): -0.385 ----- 1.047 0.182 -1.497 0.314 RESID 19 (S): -0.294 ----- 0.616 -0.258 ----- 0.335 RESID 20 (L): 0.735 ----- 1.222 -1.261 -2.134 0.280 RESID 21 (I): 4.240 ----- ----- 1.067 -0.011 0.843 RESID 22 (E): ----- ----- -2.705 -0.624 -0.962 ----- RESID 23 (A): -1.353 ----- ----- -0.396 -1.082 -0.667 RESID 24 (I): ----- ----- 0.919 -0.507 -1.380 ----- RESID 25 (K): 0.766 ----- 0.169 1.105 -0.650 0.555 RESID 26 (K): 0.355 ----- ----- 0.647 -0.668 0.490 RESID 28 (I): ----- ----- 0.519 1.497 -1.086 ----- RESID 29 (A): -2.299 ----- 1.129 0.040 -1.172 0.061 RESID 30 (E): 0.047 ----- 1.051 -0.355 -1.016 0.233 RESID 31 (F): -0.325 ----- 2.260 -3.550 0.367 0.911 RESID 32 (D): 1.800 ----- 1.044 0.916 -0.591 0.156 RESID 33 (V): -0.431 ----- ----- -0.374 -1.190 0.008 RESID 34 (V): ----- ----- 1.062 -0.645 -0.582 ----- RESID 35 (K): -0.644 ----- -0.360 1.286 -1.186 0.493 RESID 36 (E): -0.130 ----- 0.584 0.996 -0.887 -0.146 RESID 37 (S): 0.708 ----- 0.093 -0.886 -0.690 0.242 RESID 38 (V): 3.962 ----- 0.646 0.247 -0.891 0.355 RESID 39 (N): 0.607 ----- ----- 0.535 -0.132 0.567 RESID 41 (L): ----- ----- -0.115 -0.092 -0.315 ----- RESID 42 (S): -2.282 ----- ----- -0.382 -0.444 0.282 RESID 43 (E): ----- ----- -0.036 -0.903 -0.728 ----- RESID 44 (K): 3.199 ----- -0.529 0.354 -0.482 0.510 RESID 45 (A): -3.149 ----- -2.411 -1.416 -0.449 0.115 RESID 46 (K): -1.420 ----- 0.321 0.767 -0.134 -0.532 RESID 47 (T): -9.592 ----- -0.354 -1.505 1.458 -0.115 RESID 48 (D): 1.473 ----- ----- -0.760 -1.333 0.395 RESID 49 (P): ----- ----- 1.109 -1.265 -0.815 ----- RESID 50 (Q): -0.210 ----- 0.809 -0.020 -0.462 0.392 RESID 51 (A): 1.705 ----- ----- -0.417 -0.929 -1.142 RESID 52 (A): 0.242 ----- 0.491 0.278 -1.200 -0.581 RESID 53 (E): 0.296 ----- ----- 0.513 -0.666 0.143 RESID 56 (N): ----- ----- 0.423 -0.053 -0.581 ----- RESID 57 (K): 0.307 ----- -2.790 -0.128 3.946 0.731 RESID 58 (L): 0.770 ----- -0.616 0.223 0.729 0.126 RESID 59 (I): -0.044 ----- ----- 2.260 -1.147 0.060 RESID 60 (E): 0.030 ----- 0.417 0.499 -0.522 0.466 RESID 61 (G): 2.793 ----- ----- 1.190 ----- 0.258 RESID 62 (Y): -5.036 ----- -2.662 0.460 -0.532 0.458 RESID 63 (T): -0.636 ----- -0.171 0.300 0.172 0.130 RESID 64 (Y): -3.422 ----- -0.512 0.717 1.747 0.806 RESID 65 (G): 0.513 ----- -0.249 -0.343 ----- -0.164 RESID 66 (E): -1.827 ----- ----- ----- ----- 0.244 RESID 68 (R): ----- ----- 0.905 1.245 -1.435 ----- RESID 69 (K): -1.018 ----- ----- -1.456 -1.400 0.260 RESID 72 (D): ----- ----- 1.111 -0.632 -1.161 ----- RESID 73 (S): -0.340 ----- 0.772 -0.490 -0.105 0.218 RESID 74 (A): -1.984 ----- ----- 0.264 -1.578 0.604 RESID 75 (L): ----- ----- 0.333 0.878 -1.110 ----- RESID 76 (S): -1.186 ----- ----- -1.004 -0.321 -0.001 RESID 77 (K): ----- ----- 0.395 -1.104 -1.083 ----- RESID 78 (I): -0.451 ----- 1.981 1.892 0.241 0.927 RESID 79 (E): -1.763 ----- 1.002 -0.695 -0.649 0.284 RESID 80 (K): -0.075 ----- -0.041 -0.346 -0.916 0.101 RESID 81 (L): -1.152 ----- 0.002 0.164 -0.745 0.615 RESID 82 (I): 1.498 ----- 0.062 0.152 -0.857 0.640 RESID 83 (E): -1.349 ----- ----- 0.077 -0.969 -0.342 RESID 87 (P): ----- ----- -0.734 -1.061 -1.076 ----- RESID 88 (A): 1.790 ----- 0.948 -1.681 0.703 -0.214 RESID 89 (R): -1.423 ----- ----- -0.969 -2.776 -0.366 RESID 105 (K): ----- ----- -0.441 0.142 -0.327 ----- RESID 106 (I): 0.842 ----- -0.894 -0.646 -0.603 -0.704 DATA CS_STAT_INFO N RMS: 2.151 ppm Count: 59 Average Difference: 0.343 +/- 2.141 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.022 ppm Count: 56 Average Difference: -0.085 +/- 1.027 ppm DATA CS_STAT_INFO CA RMS: 0.965 ppm Count: 75 Average Difference: 0.167 +/- 0.957 ppm DATA CS_STAT_INFO CB RMS: 1.256 ppm Count: 70 Average Difference: 0.564 +/- 1.130 ppm DATA CS_STAT_INFO HN RMS: 0.446 ppm Count: 59 Average Difference: -0.171 +/- 0.415 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (S): C 175.116 175.116 175.869 -0.753 RESID 2 (S): CA 58.724 58.724 59.961 -1.237 RESID 2 (S): CB 68.486 68.486 63.557 4.929 RESID 3 (I): N 121.831 121.831 123.660 -1.829 RESID 3 (I): C 177.161 177.161 177.457 -0.296 RESID 3 (I): CA 63.327 63.327 63.153 0.174 RESID 3 (I): CB 37.515 37.515 37.885 -0.370 RESID 3 (I): H 7.879 7.879 8.179 -0.300 RESID 4 (V): N 121.833 121.833 119.759 2.074 RESID 4 (V): CA 63.551 63.551 65.027 -1.476 RESID 4 (V): CB 31.312 31.312 31.391 -0.079 RESID 4 (V): H 7.865 7.865 8.105 -0.240 RESID 9 (N): C 176.669 176.669 177.339 -0.670 RESID 9 (N): CA 54.193 54.193 56.419 -2.226 RESID 10 (K): N 120.745 120.745 120.715 0.030 RESID 10 (K): C 178.083 178.083 178.489 -0.406 RESID 10 (K): CA 59.382 59.382 58.948 0.434 RESID 10 (K): CB 30.722 30.722 32.228 -1.506 RESID 10 (K): H 8.283 8.283 8.006 0.277 RESID 11 (E): N 118.409 118.409 119.694 -1.285 RESID 11 (E): C 178.993 178.993 178.807 0.186 RESID 11 (E): CA 59.182 59.182 59.537 -0.355 RESID 11 (E): CB 28.648 28.648 29.702 -1.054 RESID 11 (E): H 8.194 8.194 7.677 0.517 RESID 12 (L): N 119.122 119.122 121.158 -2.036 RESID 12 (L): CA 57.650 57.650 57.938 -0.288 RESID 12 (L): CB 40.880 40.880 41.905 -1.025 RESID 12 (L): H 7.911 7.911 7.856 0.055 RESID 13 (L): C 178.370 178.370 178.744 -0.374 RESID 13 (L): CA 57.221 57.221 58.153 -0.932 RESID 13 (L): CB 41.098 41.098 41.626 -0.528 RESID 14 (L): N 117.947 117.947 119.441 -1.494 RESID 14 (L): C 178.800 178.800 178.551 0.249 RESID 14 (L): CA 58.142 58.142 58.207 -0.065 RESID 14 (L): CB 39.913 39.913 41.717 -1.804 RESID 14 (L): H 8.182 8.182 7.835 0.347 RESID 15 (K): N 117.826 117.826 119.138 -1.312 RESID 15 (K): C 178.890 178.890 178.926 -0.036 RESID 15 (K): CA 59.034 59.034 60.111 -1.077 RESID 15 (K): CB 31.015 31.015 32.035 -1.020 RESID 15 (K): H 8.016 8.016 7.978 0.038 RESID 16 (K): N 119.743 119.743 120.077 -0.334 RESID 16 (K): CA 58.395 58.395 59.111 -0.716 RESID 16 (K): H 7.743 7.743 8.017 -0.274 RESID 17 (I): N 120.972 120.972 119.712 1.260 RESID 17 (I): C 177.354 177.354 177.571 -0.217 RESID 17 (I): CA 65.323 65.323 64.919 0.404 RESID 17 (I): CB 36.470 36.470 37.724 -1.254 RESID 17 (I): H 8.197 8.197 7.657 0.540 RESID 18 (D): N 120.128 120.128 120.855 -0.727 RESID 18 (D): C 179.507 179.507 178.506 1.001 RESID 18 (D): CA 57.800 57.800 57.884 -0.084 RESID 18 (D): CB 39.368 39.368 40.852 -1.484 RESID 18 (D): H 8.528 8.528 8.487 0.041 RESID 19 (S): N 115.707 115.707 115.734 -0.027 RESID 19 (S): C 176.851 176.851 176.369 0.482 RESID 19 (S): CA 61.650 61.650 61.549 0.101 RESID 19 (S): H 8.034 8.034 7.737 0.297 RESID 20 (L): N 124.274 124.274 123.560 0.714 RESID 20 (L): C 179.036 179.036 177.888 1.148 RESID 20 (L): CA 57.250 57.250 58.201 -0.951 RESID 20 (L): CB 39.828 39.828 41.878 -2.050 RESID 20 (L): H 7.673 7.673 7.435 0.238 RESID 21 (I): N 119.928 119.928 114.394 5.534 RESID 21 (I): CA 65.880 65.880 64.663 1.216 RESID 21 (I): CB 37.130 37.130 37.261 -0.131 RESID 21 (I): H 8.234 8.234 7.707 0.527 RESID 22 (E): C 176.187 176.187 178.918 -2.731 RESID 22 (E): CA 59.220 59.220 59.242 -0.022 RESID 22 (E): CB 28.710 28.710 29.173 -0.463 RESID 23 (A): N 120.687 120.687 122.505 -1.818 RESID 23 (A): CA 54.776 54.776 55.177 -0.401 RESID 23 (A): CB 17.269 17.269 18.289 -1.020 RESID 23 (A): H 7.552 7.552 8.206 -0.654 RESID 24 (I): C 178.800 178.800 177.926 0.874 RESID 24 (I): CA 64.460 64.460 64.850 -0.390 RESID 24 (I): CB 36.228 36.228 37.547 -1.319 RESID 25 (K): N 120.633 120.633 119.680 0.953 RESID 25 (K): C 178.897 178.897 178.823 0.074 RESID 25 (K): CA 60.480 60.480 58.780 1.700 RESID 25 (K): CB 31.340 31.340 31.915 -0.574 RESID 25 (K): H 8.624 8.624 7.775 0.849 RESID 26 (K): N 119.711 119.711 119.505 0.206 RESID 26 (K): CA 59.290 59.290 58.268 1.022 RESID 26 (K): CB 31.410 31.410 31.856 -0.446 RESID 26 (K): H 7.744 7.744 7.485 0.259 RESID 28 (I): C 177.780 177.780 177.144 0.636 RESID 28 (I): CA 66.300 66.300 63.722 2.578 RESID 28 (I): CB 36.820 36.820 37.674 -0.854 RESID 29 (A): N 120.160 120.160 122.056 -1.896 RESID 29 (A): C 181.050 181.050 179.857 1.193 RESID 29 (A): CA 54.758 54.758 55.407 -0.649 RESID 29 (A): CB 17.138 17.138 18.063 -0.925 RESID 29 (A): H 7.549 7.549 7.518 0.031 RESID 30 (E): N 118.889 118.889 119.165 -0.276 RESID 30 (E): C 179.960 179.960 179.076 0.884 RESID 30 (E): CA 58.376 58.376 58.635 -0.259 RESID 30 (E): CB 28.056 28.056 28.977 -0.921 RESID 30 (E): H 7.949 7.949 8.283 -0.334 RESID 31 (F): N 118.579 118.579 118.453 0.126 RESID 31 (F): C 180.110 180.110 178.102 2.008 RESID 31 (F): CA 58.076 58.076 61.769 -3.693 RESID 31 (F): CB 38.857 38.857 38.399 0.458 RESID 31 (F): H 8.446 8.446 8.104 0.342 RESID 32 (D): N 120.756 120.756 119.328 1.428 RESID 32 (D): C 179.529 179.529 178.444 1.085 RESID 32 (D): CA 58.110 58.110 57.363 0.747 RESID 32 (D): CB 39.697 39.697 40.706 -1.009 RESID 32 (D): H 8.145 8.145 7.658 0.487 RESID 33 (V): N 120.860 120.860 120.942 -0.082 RESID 33 (V): CA 65.870 65.870 66.792 -0.922 RESID 33 (V): CB 30.620 30.620 31.904 -1.284 RESID 33 (V): H 7.382 7.382 7.623 -0.241 RESID 34 (V): C 178.790 178.790 177.582 1.208 RESID 34 (V): CA 66.630 66.630 67.030 -0.400 RESID 34 (V): CB 30.700 30.700 31.048 -0.348 RESID 35 (K): N 118.960 118.960 119.891 -0.931 RESID 35 (K): C 178.650 178.650 178.944 -0.294 RESID 35 (K): CA 61.270 61.270 59.846 1.424 RESID 35 (K): CB 31.029 31.029 32.194 -1.165 RESID 35 (K): H 8.503 8.503 7.448 1.055 RESID 36 (E): N 118.266 118.266 118.622 -0.356 RESID 36 (E): C 179.507 179.507 179.062 0.445 RESID 36 (E): CA 59.297 59.297 58.646 0.651 RESID 36 (E): CB 28.319 28.319 29.345 -1.026 RESID 36 (E): H 7.635 7.635 7.668 -0.033 RESID 37 (S): N 116.774 116.774 115.767 1.007 RESID 37 (S): C 177.020 177.020 176.897 0.123 RESID 37 (S): CA 61.270 61.270 62.052 -0.782 RESID 37 (S): CB 62.454 62.454 63.129 -0.675 RESID 37 (S): H 8.315 8.315 8.125 0.190 RESID 38 (V): N 122.756 122.756 118.712 4.044 RESID 38 (V): C 178.115 178.115 177.286 0.829 RESID 38 (V): CA 66.460 66.460 65.992 0.468 RESID 38 (V): CB 30.358 30.358 31.017 -0.659 RESID 38 (V): H 8.513 8.513 8.116 0.397 RESID 39 (N): N 119.801 119.801 119.626 0.175 RESID 39 (N): CA 56.730 56.730 56.433 0.297 RESID 39 (N): CB 37.790 37.790 37.797 -0.007 RESID 39 (N): H 8.074 8.074 7.530 0.544 RESID 41 (L): C 178.720 178.720 178.668 0.052 RESID 41 (L): CA 57.747 57.747 57.901 -0.154 RESID 41 (L): CB 41.620 41.620 42.002 -0.382 RESID 42 (S): N 112.233 112.233 114.963 -2.730 RESID 42 (S): CA 61.270 61.270 62.449 -1.179 RESID 42 (S): CB 62.388 62.388 62.675 -0.287 RESID 42 (S): H 8.288 8.288 8.296 -0.008 RESID 43 (E): C 178.560 178.560 177.665 0.895 RESID 43 (E): CA 58.076 58.076 58.758 -0.682 RESID 43 (E): CB 28.790 28.790 29.489 -0.699 RESID 44 (K): N 120.772 120.772 117.332 3.440 RESID 44 (K): C 178.560 178.560 178.416 0.144 RESID 44 (K): CA 58.405 58.405 58.766 -0.361 RESID 44 (K): CB 31.819 31.819 32.732 -0.913 RESID 44 (K): H 8.146 8.146 7.361 0.785 RESID 45 (A): N 119.546 119.546 122.205 -2.659 RESID 45 (A): C 177.160 177.160 179.484 -2.324 RESID 45 (A): CA 53.536 53.536 54.539 -1.003 RESID 45 (A): CB 17.604 17.604 17.956 -0.352 RESID 45 (A): H 8.461 8.461 8.212 0.249 RESID 46 (K): N 115.143 115.143 119.074 -3.931 RESID 46 (K): C 177.940 177.940 178.062 -0.122 RESID 46 (K): CA 59.064 59.064 58.390 0.674 RESID 46 (K): CB 32.214 32.214 32.350 -0.136 RESID 46 (K): H 7.254 7.254 7.850 -0.596 RESID 47 (T): N 103.581 103.581 111.728 -8.147 RESID 47 (T): C 173.800 173.800 174.274 -0.474 RESID 47 (T): CA 61.038 61.038 62.688 -1.650 RESID 47 (T): CB 70.514 70.514 69.108 1.406 RESID 47 (T): H 7.385 7.385 7.526 -0.141 RESID 48 (D): N 122.666 122.666 121.579 1.087 RESID 48 (D): CA 50.418 50.418 51.297 -0.879 RESID 48 (D): CB 42.328 42.328 43.004 -0.676 RESID 48 (D): H 8.008 8.008 7.601 0.407 RESID 49 (P): C 179.640 179.640 178.515 1.125 RESID 49 (P): CA 64.197 64.197 65.178 -0.981 RESID 49 (P): CB 31.621 31.621 32.191 -0.570 RESID 50 (Q): N 118.077 118.077 117.942 0.135 RESID 50 (Q): C 179.180 179.180 178.084 1.096 RESID 50 (Q): CA 58.537 58.537 58.624 -0.087 RESID 50 (Q): CB 27.476 27.476 27.950 -0.473 RESID 50 (Q): H 8.305 8.305 8.221 0.084 RESID 51 (A): N 123.795 123.795 122.103 1.692 RESID 51 (A): CA 54.391 54.391 54.563 -0.172 RESID 51 (A): CB 17.209 17.209 18.107 -0.898 RESID 51 (A): H 7.550 7.550 7.982 -0.432 RESID 52 (A): N 119.621 119.621 120.832 -1.211 RESID 52 (A): C 179.710 179.710 179.201 0.509 RESID 52 (A): CA 55.181 55.181 55.131 0.050 RESID 52 (A): CB 17.144 17.144 18.250 -1.106 RESID 52 (A): H 7.691 7.691 8.291 -0.600 RESID 53 (E): N 118.436 118.436 118.179 0.257 RESID 53 (E): CA 59.099 59.099 58.519 0.580 RESID 53 (E): CB 28.648 28.648 29.191 -0.542 RESID 53 (E): H 7.900 7.900 7.860 0.040 RESID 56 (N): C 177.900 177.900 177.514 0.386 RESID 56 (N): CA 56.430 56.430 56.481 -0.051 RESID 56 (N): CB 37.807 37.807 38.503 -0.696 RESID 57 (K): N 119.673 119.673 119.958 -0.285 RESID 57 (K): C 176.070 176.070 178.824 -2.754 RESID 57 (K): CA 58.669 58.669 58.918 -0.249 RESID 57 (K): CB 36.161 36.161 32.102 4.059 RESID 57 (K): H 8.211 8.211 7.768 0.443 RESID 58 (L): N 122.397 122.397 122.147 0.250 RESID 58 (L): C 178.800 178.800 178.990 -0.190 RESID 58 (L): CA 58.170 58.170 57.959 0.211 RESID 58 (L): CB 42.060 42.060 41.458 0.602 RESID 58 (L): H 8.039 8.039 7.568 0.471 RESID 59 (I): N 118.483 118.483 119.122 -0.639 RESID 59 (I): CA 65.740 65.740 63.752 1.988 RESID 59 (I): CB 37.000 37.000 37.985 -0.985 RESID 59 (I): H 8.181 8.181 7.887 0.294 RESID 60 (E): N 121.209 121.209 120.871 0.338 RESID 60 (E): C 179.640 179.640 179.071 0.569 RESID 60 (E): CA 59.720 59.720 59.774 -0.054 RESID 60 (E): CB 28.920 28.920 29.515 -0.595 RESID 60 (E): H 8.255 8.255 7.741 0.514 RESID 61 (G): N 109.751 109.751 106.691 3.060 RESID 61 (G): CA 48.050 48.050 46.819 1.231 RESID 61 (G): H 8.532 8.532 8.248 0.284 RESID 62 (Y): N 116.869 116.869 120.963 -4.094 RESID 62 (Y): C 175.430 175.430 178.477 -3.047 RESID 62 (Y): CA 61.560 61.560 60.678 0.882 RESID 62 (Y): CB 37.810 37.810 38.637 -0.827 RESID 62 (Y): H 8.153 8.153 7.606 0.547 RESID 63 (T): N 114.262 114.262 116.697 -2.435 RESID 63 (T): C 174.950 174.950 174.899 0.051 RESID 63 (T): CA 64.850 64.850 65.910 -1.060 RESID 63 (T): CB 68.770 68.770 68.571 0.199 RESID 63 (T): H 7.701 7.701 7.978 -0.277 RESID 64 (Y): N 116.321 116.321 119.179 -2.858 RESID 64 (Y): C 175.670 175.670 175.408 0.262 RESID 64 (Y): CA 57.155 57.155 56.588 0.567 RESID 64 (Y): CB 39.320 39.320 37.784 1.536 RESID 64 (Y): H 8.111 8.111 7.567 0.544 RESID 65 (G): N 110.079 110.079 108.910 1.169 RESID 65 (G): C 174.440 174.440 174.491 -0.051 RESID 65 (G): CA 44.760 44.760 44.948 -0.188 RESID 65 (G): H 7.732 7.732 7.316 0.416 RESID 66 (E): N 121.587 121.587 126.449 -4.862 RESID 66 (E): H 8.646 8.646 8.742 -0.096 RESID 68 (R): C 179.340 179.340 177.804 1.536 RESID 68 (R): CA 59.800 59.800 58.419 1.381 RESID 68 (R): CB 28.594 28.594 29.794 -1.200 RESID 69 (K): N 118.590 118.590 119.166 -0.576 RESID 69 (K): CA 58.040 58.040 59.400 -1.360 RESID 69 (K): CB 30.818 30.818 32.113 -1.295 RESID 69 (K): H 7.692 7.692 7.258 0.434 RESID 72 (D): C 179.930 179.930 178.749 1.181 RESID 72 (D): CA 57.089 57.089 57.135 -0.046 RESID 72 (D): CB 39.650 39.650 40.518 -0.868 RESID 73 (S): N 115.050 115.050 115.734 -0.684 RESID 73 (S): C 177.130 177.130 176.315 0.815 RESID 73 (S): CA 61.001 61.001 61.310 -0.309 RESID 73 (S): CB 62.783 62.783 62.874 -0.091 RESID 73 (S): H 8.091 8.091 7.932 0.159 RESID 74 (A): N 122.962 122.962 124.548 -1.586 RESID 74 (A): CA 55.285 55.285 54.850 0.435 RESID 74 (A): CB 16.743 16.743 18.306 -1.563 RESID 74 (A): H 8.338 8.338 7.773 0.565 RESID 75 (L): C 179.350 179.350 178.981 0.369 RESID 75 (L): CA 58.076 58.076 57.281 0.795 RESID 75 (L): CB 39.847 39.847 40.916 -1.069 RESID 76 (S): N 113.256 113.256 114.344 -1.088 RESID 76 (S): CA 61.073 61.073 61.686 -0.613 RESID 76 (S): CB 62.322 62.322 62.547 -0.225 RESID 76 (S): H 7.978 7.978 7.770 0.208 RESID 77 (K): C 179.000 179.000 178.843 0.157 RESID 77 (K): CA 58.210 58.210 59.030 -0.820 RESID 77 (K): CB 31.230 31.230 32.293 -1.063 RESID 78 (I): N 119.678 119.678 119.861 -0.183 RESID 78 (I): C 179.980 179.980 177.864 2.116 RESID 78 (I): CA 66.039 66.039 64.977 1.062 RESID 78 (I): CB 37.350 37.350 37.828 -0.478 RESID 78 (I): H 8.215 8.215 7.503 0.712 RESID 79 (E): N 118.412 118.412 120.104 -1.692 RESID 79 (E): C 180.107 180.107 178.611 1.496 RESID 79 (E): CA 59.195 59.195 59.373 -0.178 RESID 79 (E): CB 28.714 28.714 29.103 -0.389 RESID 79 (E): H 8.196 8.196 7.953 0.243 RESID 80 (K): N 119.743 119.743 119.424 0.319 RESID 80 (K): C 179.000 179.000 178.740 0.260 RESID 80 (K): CA 59.195 59.195 59.384 -0.189 RESID 80 (K): CB 31.424 31.424 32.189 -0.765 RESID 80 (K): H 7.743 7.743 7.519 0.224 RESID 81 (L): N 119.713 119.713 121.442 -1.729 RESID 81 (L): C 179.110 179.110 178.734 0.376 RESID 81 (L): CA 58.113 58.113 57.703 0.409 RESID 81 (L): CB 40.550 40.550 41.280 -0.730 RESID 81 (L): H 8.196 8.196 7.332 0.864 RESID 82 (I): N 119.985 119.985 118.657 1.328 RESID 82 (I): C 178.100 178.100 178.212 -0.112 RESID 82 (I): CA 65.810 65.810 65.477 0.333 RESID 82 (I): CB 36.672 36.672 37.523 -0.851 RESID 82 (I): H 8.345 8.345 7.667 0.678 RESID 83 (E): N 118.503 118.503 119.922 -1.419 RESID 83 (E): CA 59.100 59.100 59.126 -0.026 RESID 83 (E): CB 28.780 28.780 29.900 -1.120 RESID 83 (E): H 7.764 7.764 8.037 -0.273 RESID 87 (P): C 177.200 177.200 177.724 -0.524 RESID 87 (P): CA 63.800 63.800 65.109 -1.309 RESID 87 (P): CB 31.230 31.230 31.950 -0.720 RESID 88 (A): N 120.979 120.979 120.439 0.540 RESID 88 (A): C 179.750 179.750 178.438 1.312 RESID 88 (A): CA 52.588 52.588 54.405 -1.817 RESID 88 (A): CB 18.124 18.124 17.682 0.442 RESID 88 (A): H 8.054 8.054 8.366 -0.312 RESID 89 (R): N 118.479 118.479 121.533 -3.054 RESID 89 (R): CA 55.810 55.810 54.958 0.852 RESID 89 (R): CB 29.042 29.042 31.022 -1.980 RESID 89 (R): H 7.903 7.903 8.588 -0.685 RESID 105 (K): C 176.040 176.040 176.354 -0.314 RESID 105 (K): CA 56.102 56.102 55.398 0.704 RESID 105 (K): CB 31.950 31.950 31.965 -0.015 RESID 106 (I): N 123.032 123.032 121.719 1.313 RESID 106 (I): C 175.260 175.260 175.919 -0.659 RESID 106 (I): CA 61.169 61.169 61.316 -0.147 RESID 106 (I): CB 37.807 37.807 38.382 -0.575 RESID 106 (I): H 8.066 8.066 8.499 -0.433 N HA C CA CB H RESID 3 (I): -1.829 ----- -0.296 0.174 -0.370 -0.300 RESID 4 (V): 2.074 ----- ----- -1.476 -0.079 -0.240 RESID 9 (N): ----- ----- -0.670 -2.226 ----- ----- RESID 10 (K): 0.030 ----- -0.406 0.434 -1.506 0.277 RESID 11 (E): -1.285 ----- 0.186 -0.355 -1.054 0.517 RESID 12 (L): -2.036 ----- ----- -0.288 -1.025 0.055 RESID 13 (L): ----- ----- -0.374 -0.932 -0.528 ----- RESID 14 (L): -1.494 ----- 0.249 -0.065 -1.804 0.347 RESID 15 (K): -1.312 ----- -0.036 -1.077 -1.020 0.038 RESID 16 (K): -0.334 ----- ----- -0.716 ----- -0.274 RESID 17 (I): 1.260 ----- -0.217 0.404 -1.254 0.540 RESID 18 (D): -0.727 ----- 1.001 -0.084 -1.484 0.041 RESID 19 (S): -0.027 ----- 0.482 0.101 ----- 0.297 RESID 20 (L): 0.714 ----- 1.148 -0.951 -2.050 0.238 RESID 21 (I): 5.534 ----- ----- 1.216 -0.131 0.527 RESID 22 (E): ----- ----- -2.731 -0.022 -0.463 ----- RESID 23 (A): -1.818 ----- ----- -0.401 -1.020 -0.654 RESID 24 (I): ----- ----- 0.874 -0.390 -1.319 ----- RESID 25 (K): 0.953 ----- 0.074 1.700 -0.574 0.849 RESID 26 (K): 0.206 ----- ----- 1.022 -0.446 0.259 RESID 28 (I): ----- ----- 0.636 2.578 -0.854 ----- RESID 29 (A): -1.896 ----- 1.193 -0.649 -0.925 0.031 RESID 30 (E): -0.276 ----- 0.884 -0.259 -0.921 -0.334 RESID 31 (F): 0.126 ----- 2.008 -3.693 0.458 0.342 RESID 32 (D): 1.428 ----- 1.085 0.747 -1.009 0.487 RESID 33 (V): -0.082 ----- ----- -0.922 -1.284 -0.241 RESID 34 (V): ----- ----- 1.208 -0.400 -0.348 ----- RESID 35 (K): -0.931 ----- -0.294 1.424 -1.165 1.055 RESID 36 (E): -0.356 ----- 0.445 0.651 -1.026 -0.033 RESID 37 (S): 1.007 ----- 0.123 -0.782 -0.675 0.190 RESID 38 (V): 4.044 ----- 0.829 0.468 -0.659 0.397 RESID 39 (N): 0.175 ----- ----- 0.297 -0.007 0.544 RESID 41 (L): ----- ----- 0.052 -0.154 -0.382 ----- RESID 42 (S): -2.730 ----- ----- -1.179 -0.287 -0.008 RESID 43 (E): ----- ----- 0.895 -0.682 -0.699 ----- RESID 44 (K): 3.440 ----- 0.144 -0.361 -0.913 0.785 RESID 45 (A): -2.659 ----- -2.324 -1.003 -0.352 0.249 RESID 46 (K): -3.931 ----- -0.122 0.674 -0.136 -0.596 RESID 47 (T): -8.147 ----- -0.474 -1.650 1.406 -0.141 RESID 48 (D): 1.087 ----- ----- -0.879 -0.676 0.407 RESID 49 (P): ----- ----- 1.125 -0.981 -0.570 ----- RESID 50 (Q): 0.135 ----- 1.096 -0.087 -0.473 0.084 RESID 51 (A): 1.692 ----- ----- -0.172 -0.898 -0.432 RESID 52 (A): -1.211 ----- 0.509 0.050 -1.106 -0.600 RESID 53 (E): 0.257 ----- ----- 0.580 -0.542 0.040 RESID 56 (N): ----- ----- 0.386 -0.051 -0.696 ----- RESID 57 (K): -0.285 ----- -2.754 -0.249 4.059 0.443 RESID 58 (L): 0.250 ----- -0.190 0.211 0.602 0.471 RESID 59 (I): -0.639 ----- ----- 1.988 -0.985 0.294 RESID 60 (E): 0.338 ----- 0.569 -0.054 -0.595 0.514 RESID 61 (G): 3.060 ----- ----- 1.231 ----- 0.284 RESID 62 (Y): -4.094 ----- -3.047 0.882 -0.827 0.547 RESID 63 (T): -2.435 ----- 0.051 -1.060 0.199 -0.277 RESID 64 (Y): -2.858 ----- 0.262 0.567 1.536 0.544 RESID 65 (G): 1.169 ----- -0.051 -0.188 ----- 0.416 RESID 66 (E): -4.862 ----- ----- ----- ----- -0.096 RESID 68 (R): ----- ----- 1.536 1.381 -1.200 ----- RESID 69 (K): -0.576 ----- ----- -1.360 -1.295 0.434 RESID 72 (D): ----- ----- 1.181 -0.046 -0.868 ----- RESID 73 (S): -0.684 ----- 0.815 -0.309 -0.091 0.159 RESID 74 (A): -1.586 ----- ----- 0.435 -1.563 0.565 RESID 75 (L): ----- ----- 0.369 0.795 -1.069 ----- RESID 76 (S): -1.088 ----- ----- -0.613 -0.225 0.208 RESID 77 (K): ----- ----- 0.157 -0.820 -1.063 ----- RESID 78 (I): -0.183 ----- 2.116 1.062 -0.478 0.712 RESID 79 (E): -1.692 ----- 1.496 -0.178 -0.389 0.243 RESID 80 (K): 0.319 ----- 0.260 -0.189 -0.765 0.224 RESID 81 (L): -1.729 ----- 0.376 0.409 -0.730 0.864 RESID 82 (I): 1.328 ----- -0.112 0.333 -0.851 0.678 RESID 83 (E): -1.419 ----- ----- -0.026 -1.120 -0.273 RESID 87 (P): ----- ----- -0.524 -1.309 -0.720 ----- RESID 88 (A): 0.540 ----- 1.312 -1.817 0.442 -0.312 RESID 89 (R): -3.054 ----- ----- 0.852 -1.980 -0.685 RESID 105 (K): ----- ----- -0.314 0.704 -0.015 ----- RESID 106 (I): 1.313 ----- -0.659 -0.147 -0.575 -0.433 DATA CS_STAT_INFO N RMS: 2.196 ppm Count: 59 Average Difference: 0.471 +/- 2.163 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.063 ppm Count: 56 Average Difference: -0.193 +/- 1.055 ppm DATA CS_STAT_INFO CA RMS: 0.992 ppm Count: 75 Average Difference: 0.122 +/- 0.991 ppm DATA CS_STAT_INFO CB RMS: 1.192 ppm Count: 70 Average Difference: 0.521 +/- 1.080 ppm DATA CS_STAT_INFO HN RMS: 0.441 ppm Count: 59 Average Difference: -0.174 +/- 0.408 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (S): C 175.116 175.116 175.995 -0.879 RESID 2 (S): CA 58.724 58.724 59.540 -0.816 RESID 2 (S): CB 68.486 68.486 63.604 4.882 RESID 3 (I): N 121.831 121.831 123.964 -2.133 RESID 3 (I): C 177.161 177.161 176.976 0.185 RESID 3 (I): CA 63.327 63.327 63.378 -0.051 RESID 3 (I): CB 37.515 37.515 38.163 -0.648 RESID 3 (I): H 7.879 7.879 7.440 0.439 RESID 4 (V): N 121.833 121.833 117.669 4.164 RESID 4 (V): CA 63.551 63.551 65.305 -1.754 RESID 4 (V): CB 31.312 31.312 31.509 -0.197 RESID 4 (V): H 7.865 7.865 7.953 -0.088 RESID 9 (N): C 176.669 176.669 177.148 -0.479 RESID 9 (N): CA 54.193 54.193 56.456 -2.263 RESID 10 (K): N 120.745 120.745 120.262 0.483 RESID 10 (K): C 178.083 178.083 178.820 -0.737 RESID 10 (K): CA 59.382 59.382 59.809 -0.428 RESID 10 (K): CB 30.722 30.722 32.528 -1.806 RESID 10 (K): H 8.283 8.283 8.225 0.058 RESID 11 (E): N 118.409 118.409 119.151 -0.742 RESID 11 (E): C 178.993 178.993 178.623 0.370 RESID 11 (E): CA 59.182 59.182 58.940 0.242 RESID 11 (E): CB 28.648 28.648 29.738 -1.090 RESID 11 (E): H 8.194 8.194 7.765 0.429 RESID 12 (L): N 119.122 119.122 121.462 -2.340 RESID 12 (L): CA 57.650 57.650 58.265 -0.615 RESID 12 (L): CB 40.880 40.880 41.985 -1.105 RESID 12 (L): H 7.911 7.911 7.614 0.297 RESID 13 (L): C 178.370 178.370 178.742 -0.372 RESID 13 (L): CA 57.221 57.221 58.006 -0.785 RESID 13 (L): CB 41.098 41.098 40.685 0.413 RESID 14 (L): N 117.947 117.947 121.929 -3.982 RESID 14 (L): C 178.800 178.800 178.672 0.128 RESID 14 (L): CA 58.142 58.142 58.467 -0.325 RESID 14 (L): CB 39.913 39.913 41.532 -1.619 RESID 14 (L): H 8.182 8.182 7.596 0.586 RESID 15 (K): N 117.826 117.826 118.485 -0.659 RESID 15 (K): C 178.890 178.890 179.073 -0.183 RESID 15 (K): CA 59.034 59.034 60.088 -1.054 RESID 15 (K): CB 31.015 31.015 32.167 -1.152 RESID 15 (K): H 8.016 8.016 8.086 -0.070 RESID 16 (K): N 119.743 119.743 119.875 -0.132 RESID 16 (K): CA 58.395 58.395 58.897 -0.502 RESID 16 (K): H 7.743 7.743 7.641 0.102 RESID 17 (I): N 120.972 120.972 119.520 1.452 RESID 17 (I): C 177.354 177.354 177.554 -0.200 RESID 17 (I): CA 65.323 65.323 64.806 0.517 RESID 17 (I): CB 36.470 36.470 37.811 -1.341 RESID 17 (I): H 8.197 8.197 8.338 -0.141 RESID 18 (D): N 120.128 120.128 120.957 -0.829 RESID 18 (D): C 179.507 179.507 178.444 1.063 RESID 18 (D): CA 57.800 57.800 57.692 0.108 RESID 18 (D): CB 39.368 39.368 40.943 -1.575 RESID 18 (D): H 8.528 8.528 8.285 0.243 RESID 19 (S): N 115.707 115.707 116.054 -0.347 RESID 19 (S): C 176.851 176.851 176.343 0.508 RESID 19 (S): CA 61.650 61.650 61.549 0.101 RESID 19 (S): H 8.034 8.034 7.876 0.158 RESID 20 (L): N 124.274 124.274 123.320 0.954 RESID 20 (L): C 179.036 179.036 177.859 1.177 RESID 20 (L): CA 57.250 57.250 58.514 -1.264 RESID 20 (L): CB 39.828 39.828 41.956 -2.128 RESID 20 (L): H 7.673 7.673 7.436 0.237 RESID 21 (I): N 119.928 119.928 114.961 4.967 RESID 21 (I): CA 65.880 65.880 64.754 1.126 RESID 21 (I): CB 37.130 37.130 37.151 -0.021 RESID 21 (I): H 8.234 8.234 7.408 0.826 RESID 22 (E): C 176.187 176.187 179.049 -2.862 RESID 22 (E): CA 59.220 59.220 59.333 -0.113 RESID 22 (E): CB 28.710 28.710 29.224 -0.515 RESID 23 (A): N 120.687 120.687 122.394 -1.707 RESID 23 (A): CA 54.776 54.776 55.038 -0.262 RESID 23 (A): CB 17.269 17.269 18.435 -1.166 RESID 23 (A): H 7.552 7.552 8.489 -0.937 RESID 24 (I): C 178.800 178.800 177.740 1.060 RESID 24 (I): CA 64.460 64.460 64.514 -0.054 RESID 24 (I): CB 36.228 36.228 37.846 -1.618 RESID 25 (K): N 120.633 120.633 119.799 0.834 RESID 25 (K): C 178.897 178.897 178.909 -0.012 RESID 25 (K): CA 60.480 60.480 58.897 1.583 RESID 25 (K): CB 31.340 31.340 31.988 -0.648 RESID 25 (K): H 8.624 8.624 8.076 0.548 RESID 26 (K): N 119.711 119.711 119.338 0.373 RESID 26 (K): CA 59.290 59.290 59.094 0.196 RESID 26 (K): CB 31.410 31.410 32.102 -0.692 RESID 26 (K): H 7.744 7.744 7.466 0.278 RESID 28 (I): C 177.780 177.780 177.110 0.670 RESID 28 (I): CA 66.300 66.300 64.488 1.812 RESID 28 (I): CB 36.820 36.820 38.097 -1.277 RESID 29 (A): N 120.160 120.160 121.999 -1.839 RESID 29 (A): C 181.050 181.050 179.719 1.331 RESID 29 (A): CA 54.758 54.758 55.318 -0.560 RESID 29 (A): CB 17.138 17.138 17.929 -0.791 RESID 29 (A): H 7.549 7.549 7.514 0.035 RESID 30 (E): N 118.889 118.889 118.828 0.061 RESID 30 (E): C 179.960 179.960 178.949 1.011 RESID 30 (E): CA 58.376 58.376 58.383 -0.007 RESID 30 (E): CB 28.056 28.056 28.804 -0.748 RESID 30 (E): H 7.949 7.949 7.616 0.333 RESID 31 (F): N 118.579 118.579 118.643 -0.064 RESID 31 (F): C 180.110 180.110 178.244 1.866 RESID 31 (F): CA 58.076 58.076 60.009 -1.933 RESID 31 (F): CB 38.857 38.857 38.051 0.806 RESID 31 (F): H 8.446 8.446 7.372 1.074 RESID 32 (D): N 120.756 120.756 119.771 0.985 RESID 32 (D): C 179.529 179.529 178.611 0.918 RESID 32 (D): CA 58.110 58.110 57.426 0.684 RESID 32 (D): CB 39.697 39.697 40.793 -1.096 RESID 32 (D): H 8.145 8.145 7.724 0.421 RESID 33 (V): N 120.860 120.860 120.438 0.422 RESID 33 (V): CA 65.870 65.870 66.305 -0.435 RESID 33 (V): CB 30.620 30.620 31.751 -1.131 RESID 33 (V): H 7.382 7.382 7.382 -0.000 RESID 34 (V): C 178.790 178.790 177.639 1.151 RESID 34 (V): CA 66.630 66.630 67.183 -0.553 RESID 34 (V): CB 30.700 30.700 31.141 -0.441 RESID 35 (K): N 118.960 118.960 119.908 -0.948 RESID 35 (K): C 178.650 178.650 178.880 -0.230 RESID 35 (K): CA 61.270 61.270 59.838 1.432 RESID 35 (K): CB 31.029 31.029 32.207 -1.178 RESID 35 (K): H 8.503 8.503 7.510 0.993 RESID 36 (E): N 118.266 118.266 118.769 -0.503 RESID 36 (E): C 179.507 179.507 178.991 0.516 RESID 36 (E): CA 59.297 59.297 58.776 0.520 RESID 36 (E): CB 28.319 28.319 29.374 -1.055 RESID 36 (E): H 7.635 7.635 7.595 0.040 RESID 37 (S): N 116.774 116.774 115.754 1.020 RESID 37 (S): C 177.020 177.020 176.887 0.133 RESID 37 (S): CA 61.270 61.270 62.189 -0.919 RESID 37 (S): CB 62.454 62.454 63.133 -0.679 RESID 37 (S): H 8.315 8.315 8.287 0.028 RESID 38 (V): N 122.756 122.756 118.699 4.057 RESID 38 (V): C 178.115 178.115 177.193 0.922 RESID 38 (V): CA 66.460 66.460 65.617 0.843 RESID 38 (V): CB 30.358 30.358 30.899 -0.541 RESID 38 (V): H 8.513 8.513 8.029 0.484 RESID 39 (N): N 119.801 119.801 119.012 0.789 RESID 39 (N): CA 56.730 56.730 56.553 0.177 RESID 39 (N): CB 37.790 37.790 38.237 -0.447 RESID 39 (N): H 8.074 8.074 7.580 0.494 RESID 41 (L): C 178.720 178.720 179.092 -0.372 RESID 41 (L): CA 57.747 57.747 58.077 -0.330 RESID 41 (L): CB 41.620 41.620 41.743 -0.123 RESID 42 (S): N 112.233 112.233 114.260 -2.027 RESID 42 (S): CA 61.270 61.270 62.521 -1.251 RESID 42 (S): CB 62.388 62.388 62.671 -0.283 RESID 42 (S): H 8.288 8.288 8.154 0.134 RESID 43 (E): C 178.560 178.560 178.565 -0.005 RESID 43 (E): CA 58.076 58.076 59.094 -1.018 RESID 43 (E): CB 28.790 28.790 29.124 -0.334 RESID 44 (K): N 120.772 120.772 118.873 1.899 RESID 44 (K): C 178.560 178.560 179.418 -0.858 RESID 44 (K): CA 58.405 58.405 58.203 0.202 RESID 44 (K): CB 31.819 31.819 32.213 -0.394 RESID 44 (K): H 8.146 8.146 7.717 0.429 RESID 45 (A): N 119.546 119.546 122.648 -3.102 RESID 45 (A): C 177.160 177.160 179.600 -2.440 RESID 45 (A): CA 53.536 53.536 54.932 -1.396 RESID 45 (A): CB 17.604 17.604 18.369 -0.765 RESID 45 (A): H 8.461 8.461 8.153 0.308 RESID 46 (K): N 115.143 115.143 118.580 -3.437 RESID 46 (K): C 177.940 177.940 177.296 0.644 RESID 46 (K): CA 59.064 59.064 58.422 0.642 RESID 46 (K): CB 32.214 32.214 32.611 -0.397 RESID 46 (K): H 7.254 7.254 7.787 -0.533 RESID 47 (T): N 103.581 103.581 109.674 -6.093 RESID 47 (T): C 173.800 173.800 173.890 -0.090 RESID 47 (T): CA 61.038 61.038 61.332 -0.294 RESID 47 (T): CB 70.514 70.514 69.577 0.937 RESID 47 (T): H 7.385 7.385 7.503 -0.118 RESID 48 (D): N 122.666 122.666 121.923 0.743 RESID 48 (D): CA 50.418 50.418 51.473 -1.055 RESID 48 (D): CB 42.328 42.328 43.700 -1.372 RESID 48 (D): H 8.008 8.008 7.563 0.445 RESID 49 (P): C 179.640 179.640 178.578 1.062 RESID 49 (P): CA 64.197 64.197 65.334 -1.137 RESID 49 (P): CB 31.621 31.621 32.588 -0.967 RESID 50 (Q): N 118.077 118.077 118.476 -0.399 RESID 50 (Q): C 179.180 179.180 178.363 0.817 RESID 50 (Q): CA 58.537 58.537 58.584 -0.047 RESID 50 (Q): CB 27.476 27.476 27.870 -0.394 RESID 50 (Q): H 8.305 8.305 7.959 0.346 RESID 51 (A): N 123.795 123.795 122.001 1.794 RESID 51 (A): CA 54.391 54.391 54.667 -0.276 RESID 51 (A): CB 17.209 17.209 18.113 -0.904 RESID 51 (A): H 7.550 7.550 8.470 -0.920 RESID 52 (A): N 119.621 119.621 121.005 -1.384 RESID 52 (A): C 179.710 179.710 179.323 0.387 RESID 52 (A): CA 55.181 55.181 55.079 0.102 RESID 52 (A): CB 17.144 17.144 18.281 -1.137 RESID 52 (A): H 7.691 7.691 8.161 -0.470 RESID 53 (E): N 118.436 118.436 118.311 0.125 RESID 53 (E): CA 59.099 59.099 58.461 0.638 RESID 53 (E): CB 28.648 28.648 29.278 -0.630 RESID 53 (E): H 7.900 7.900 7.758 0.142 RESID 56 (N): C 177.900 177.900 177.548 0.352 RESID 56 (N): CA 56.430 56.430 56.485 -0.055 RESID 56 (N): CB 37.807 37.807 38.442 -0.635 RESID 57 (K): N 119.673 119.673 119.942 -0.269 RESID 57 (K): C 176.070 176.070 179.089 -3.019 RESID 57 (K): CA 58.669 58.669 58.794 -0.125 RESID 57 (K): CB 36.161 36.161 32.311 3.850 RESID 57 (K): H 8.211 8.211 7.658 0.553 RESID 58 (L): N 122.397 122.397 121.902 0.495 RESID 58 (L): C 178.800 178.800 179.189 -0.389 RESID 58 (L): CA 58.170 58.170 57.855 0.315 RESID 58 (L): CB 42.060 42.060 41.418 0.642 RESID 58 (L): H 8.039 8.039 7.872 0.167 RESID 59 (I): N 118.483 118.483 119.212 -0.729 RESID 59 (I): CA 65.740 65.740 63.790 1.950 RESID 59 (I): CB 37.000 37.000 38.092 -1.092 RESID 59 (I): H 8.181 8.181 8.244 -0.063 RESID 60 (E): N 121.209 121.209 120.533 0.676 RESID 60 (E): C 179.640 179.640 178.975 0.665 RESID 60 (E): CA 59.720 59.720 59.389 0.331 RESID 60 (E): CB 28.920 28.920 29.368 -0.448 RESID 60 (E): H 8.255 8.255 7.694 0.561 RESID 61 (G): N 109.751 109.751 106.660 3.091 RESID 61 (G): CA 48.050 48.050 46.829 1.221 RESID 61 (G): H 8.532 8.532 7.903 0.629 RESID 62 (Y): N 116.869 116.869 119.964 -3.095 RESID 62 (Y): C 175.430 175.430 178.789 -3.359 RESID 62 (Y): CA 61.560 61.560 61.294 0.266 RESID 62 (Y): CB 37.810 37.810 38.593 -0.783 RESID 62 (Y): H 8.153 8.153 7.435 0.718 RESID 63 (T): N 114.262 114.262 116.241 -1.979 RESID 63 (T): C 174.950 174.950 175.547 -0.597 RESID 63 (T): CA 64.850 64.850 65.387 -0.537 RESID 63 (T): CB 68.770 68.770 68.620 0.150 RESID 63 (T): H 7.701 7.701 7.794 -0.093 RESID 64 (Y): N 116.321 116.321 119.182 -2.861 RESID 64 (Y): C 175.670 175.670 176.337 -0.667 RESID 64 (Y): CA 57.155 57.155 57.303 -0.148 RESID 64 (Y): CB 39.320 39.320 37.727 1.593 RESID 64 (Y): H 8.111 8.111 7.489 0.622 RESID 65 (G): N 110.079 110.079 109.279 0.800 RESID 65 (G): C 174.440 174.440 174.487 -0.047 RESID 65 (G): CA 44.760 44.760 45.073 -0.313 RESID 65 (G): H 7.732 7.732 7.858 -0.126 RESID 66 (E): N 121.587 121.587 123.478 -1.891 RESID 66 (E): H 8.646 8.646 8.379 0.267 RESID 68 (R): C 179.340 179.340 177.436 1.904 RESID 68 (R): CA 59.800 59.800 58.867 0.933 RESID 68 (R): CB 28.594 28.594 29.786 -1.192 RESID 69 (K): N 118.590 118.590 119.350 -0.760 RESID 69 (K): CA 58.040 58.040 59.247 -1.207 RESID 69 (K): CB 30.818 30.818 32.189 -1.371 RESID 69 (K): H 7.692 7.692 7.379 0.313 RESID 72 (D): C 179.930 179.930 178.753 1.177 RESID 72 (D): CA 57.089 57.089 57.156 -0.067 RESID 72 (D): CB 39.650 39.650 40.209 -0.558 RESID 73 (S): N 115.050 115.050 116.050 -1.000 RESID 73 (S): C 177.130 177.130 176.043 1.087 RESID 73 (S): CA 61.001 61.001 61.611 -0.610 RESID 73 (S): CB 62.783 62.783 63.044 -0.261 RESID 73 (S): H 8.091 8.091 7.930 0.161 RESID 74 (A): N 122.962 122.962 124.458 -1.496 RESID 74 (A): CA 55.285 55.285 54.756 0.529 RESID 74 (A): CB 16.743 16.743 18.304 -1.561 RESID 74 (A): H 8.338 8.338 7.668 0.670 RESID 75 (L): C 179.350 179.350 178.694 0.656 RESID 75 (L): CA 58.076 58.076 57.383 0.693 RESID 75 (L): CB 39.847 39.847 41.242 -1.395 RESID 76 (S): N 113.256 113.256 114.674 -1.418 RESID 76 (S): CA 61.073 61.073 61.950 -0.877 RESID 76 (S): CB 62.322 62.322 62.672 -0.350 RESID 76 (S): H 7.978 7.978 7.831 0.147 RESID 77 (K): C 179.000 179.000 178.764 0.236 RESID 77 (K): CA 58.210 58.210 59.223 -1.013 RESID 77 (K): CB 31.230 31.230 32.261 -1.031 RESID 78 (I): N 119.678 119.678 120.064 -0.386 RESID 78 (I): C 179.980 179.980 177.632 2.348 RESID 78 (I): CA 66.039 66.039 63.133 2.906 RESID 78 (I): CB 37.350 37.350 37.372 -0.022 RESID 78 (I): H 8.215 8.215 7.341 0.874 RESID 79 (E): N 118.412 118.412 120.652 -2.240 RESID 79 (E): C 180.107 180.107 178.708 1.399 RESID 79 (E): CA 59.195 59.195 59.836 -0.641 RESID 79 (E): CB 28.714 28.714 29.143 -0.429 RESID 79 (E): H 8.196 8.196 7.939 0.257 RESID 80 (K): N 119.743 119.743 119.545 0.198 RESID 80 (K): C 179.000 179.000 178.826 0.174 RESID 80 (K): CA 59.195 59.195 59.140 0.055 RESID 80 (K): CB 31.424 31.424 32.274 -0.850 RESID 80 (K): H 7.743 7.743 7.361 0.382 RESID 81 (L): N 119.713 119.713 120.819 -1.106 RESID 81 (L): C 179.110 179.110 179.307 -0.197 RESID 81 (L): CA 58.113 58.113 57.727 0.386 RESID 81 (L): CB 40.550 40.550 41.145 -0.595 RESID 81 (L): H 8.196 8.196 7.520 0.676 RESID 82 (I): N 119.985 119.985 118.647 1.338 RESID 82 (I): C 178.100 178.100 178.259 -0.159 RESID 82 (I): CA 65.810 65.810 65.662 0.147 RESID 82 (I): CB 36.672 36.672 37.420 -0.749 RESID 82 (I): H 8.345 8.345 7.719 0.626 RESID 83 (E): N 118.503 118.503 119.990 -1.487 RESID 83 (E): CA 59.100 59.100 59.217 -0.117 RESID 83 (E): CB 28.780 28.780 29.677 -0.897 RESID 83 (E): H 7.764 7.764 7.653 0.111 RESID 87 (P): C 177.200 177.200 177.935 -0.735 RESID 87 (P): CA 63.800 63.800 63.511 0.289 RESID 87 (P): CB 31.230 31.230 32.273 -1.043 RESID 88 (A): N 120.979 120.979 120.838 0.141 RESID 88 (A): C 179.750 179.750 176.754 2.996 RESID 88 (A): CA 52.588 52.588 53.746 -1.158 RESID 88 (A): CB 18.124 18.124 17.830 0.294 RESID 88 (A): H 8.054 8.054 8.268 -0.214 RESID 89 (R): N 118.479 118.479 121.263 -2.784 RESID 89 (R): CA 55.810 55.810 55.358 0.452 RESID 89 (R): CB 29.042 29.042 31.310 -2.268 RESID 89 (R): H 7.903 7.903 8.330 -0.427 RESID 105 (K): C 176.040 176.040 177.151 -1.111 RESID 105 (K): CA 56.102 56.102 57.566 -1.464 RESID 105 (K): CB 31.950 31.950 32.834 -0.884 RESID 106 (I): N 123.032 123.032 116.861 6.171 RESID 106 (I): C 175.260 175.260 175.669 -0.409 RESID 106 (I): CA 61.169 61.169 61.196 -0.027 RESID 106 (I): CB 37.807 37.807 39.208 -1.401 RESID 106 (I): H 8.066 8.066 7.933 0.133 N HA C CA CB H RESID 3 (I): -2.133 ----- 0.185 -0.051 -0.648 0.439 RESID 4 (V): 4.164 ----- ----- -1.754 -0.197 -0.088 RESID 9 (N): ----- ----- -0.479 -2.263 ----- ----- RESID 10 (K): 0.483 ----- -0.737 -0.428 -1.806 0.058 RESID 11 (E): -0.742 ----- 0.370 0.242 -1.090 0.429 RESID 12 (L): -2.340 ----- ----- -0.615 -1.105 0.297 RESID 13 (L): ----- ----- -0.372 -0.785 0.413 ----- RESID 14 (L): -3.982 ----- 0.128 -0.325 -1.619 0.586 RESID 15 (K): -0.659 ----- -0.183 -1.054 -1.152 -0.070 RESID 16 (K): -0.132 ----- ----- -0.502 ----- 0.102 RESID 17 (I): 1.452 ----- -0.200 0.517 -1.341 -0.141 RESID 18 (D): -0.829 ----- 1.063 0.108 -1.575 0.243 RESID 19 (S): -0.347 ----- 0.508 0.101 ----- 0.158 RESID 20 (L): 0.954 ----- 1.177 -1.264 -2.128 0.237 RESID 21 (I): 4.967 ----- ----- 1.126 -0.021 0.826 RESID 22 (E): ----- ----- -2.862 -0.113 -0.515 ----- RESID 23 (A): -1.707 ----- ----- -0.262 -1.166 -0.937 RESID 24 (I): ----- ----- 1.060 -0.054 -1.618 ----- RESID 25 (K): 0.834 ----- -0.012 1.583 -0.648 0.548 RESID 26 (K): 0.373 ----- ----- 0.196 -0.692 0.278 RESID 28 (I): ----- ----- 0.670 1.812 -1.277 ----- RESID 29 (A): -1.839 ----- 1.331 -0.560 -0.791 0.035 RESID 30 (E): 0.061 ----- 1.011 -0.007 -0.748 0.333 RESID 31 (F): -0.064 ----- 1.866 -1.933 0.806 1.074 RESID 32 (D): 0.985 ----- 0.918 0.684 -1.096 0.421 RESID 33 (V): 0.422 ----- ----- -0.435 -1.131 -0.000 RESID 34 (V): ----- ----- 1.151 -0.553 -0.441 ----- RESID 35 (K): -0.948 ----- -0.230 1.432 -1.178 0.993 RESID 36 (E): -0.503 ----- 0.516 0.520 -1.055 0.040 RESID 37 (S): 1.020 ----- 0.133 -0.919 -0.679 0.028 RESID 38 (V): 4.057 ----- 0.922 0.843 -0.541 0.484 RESID 39 (N): 0.789 ----- ----- 0.177 -0.447 0.494 RESID 41 (L): ----- ----- -0.372 -0.330 -0.123 ----- RESID 42 (S): -2.027 ----- ----- -1.251 -0.283 0.134 RESID 43 (E): ----- ----- -0.005 -1.018 -0.334 ----- RESID 44 (K): 1.899 ----- -0.858 0.202 -0.394 0.429 RESID 45 (A): -3.102 ----- -2.440 -1.396 -0.765 0.308 RESID 46 (K): -3.437 ----- 0.644 0.642 -0.397 -0.533 RESID 47 (T): -6.093 ----- -0.090 -0.294 0.937 -0.118 RESID 48 (D): 0.743 ----- ----- -1.055 -1.372 0.445 RESID 49 (P): ----- ----- 1.062 -1.137 -0.967 ----- RESID 50 (Q): -0.399 ----- 0.817 -0.047 -0.394 0.346 RESID 51 (A): 1.794 ----- ----- -0.276 -0.904 -0.920 RESID 52 (A): -1.384 ----- 0.387 0.102 -1.137 -0.470 RESID 53 (E): 0.125 ----- ----- 0.638 -0.630 0.142 RESID 56 (N): ----- ----- 0.352 -0.055 -0.635 ----- RESID 57 (K): -0.269 ----- -3.019 -0.125 3.850 0.553 RESID 58 (L): 0.495 ----- -0.389 0.315 0.642 0.167 RESID 59 (I): -0.729 ----- ----- 1.950 -1.092 -0.063 RESID 60 (E): 0.676 ----- 0.665 0.331 -0.448 0.561 RESID 61 (G): 3.091 ----- ----- 1.221 ----- 0.629 RESID 62 (Y): -3.095 ----- -3.359 0.266 -0.783 0.718 RESID 63 (T): -1.979 ----- -0.597 -0.537 0.150 -0.093 RESID 64 (Y): -2.861 ----- -0.667 -0.148 1.593 0.622 RESID 65 (G): 0.800 ----- -0.047 -0.313 ----- -0.126 RESID 66 (E): -1.891 ----- ----- ----- ----- 0.267 RESID 68 (R): ----- ----- 1.904 0.933 -1.192 ----- RESID 69 (K): -0.760 ----- ----- -1.207 -1.371 0.313 RESID 72 (D): ----- ----- 1.177 -0.067 -0.558 ----- RESID 73 (S): -1.000 ----- 1.087 -0.610 -0.261 0.161 RESID 74 (A): -1.496 ----- ----- 0.529 -1.561 0.670 RESID 75 (L): ----- ----- 0.656 0.693 -1.395 ----- RESID 76 (S): -1.418 ----- ----- -0.877 -0.350 0.147 RESID 77 (K): ----- ----- 0.236 -1.013 -1.031 ----- RESID 78 (I): -0.386 ----- 2.348 2.906 -0.022 0.874 RESID 79 (E): -2.240 ----- 1.399 -0.641 -0.429 0.257 RESID 80 (K): 0.198 ----- 0.174 0.055 -0.850 0.382 RESID 81 (L): -1.106 ----- -0.197 0.386 -0.595 0.676 RESID 82 (I): 1.338 ----- -0.159 0.147 -0.749 0.626 RESID 83 (E): -1.487 ----- ----- -0.117 -0.897 0.111 RESID 87 (P): ----- ----- -0.735 0.289 -1.043 ----- RESID 88 (A): 0.141 ----- 2.996 -1.158 0.294 -0.214 RESID 89 (R): -2.784 ----- ----- 0.452 -2.268 -0.427 RESID 105 (K): ----- ----- -1.111 -1.464 -0.884 ----- RESID 106 (I): 6.171 ----- -0.409 -0.027 -1.401 0.133 DATA CS_STAT_INFO N RMS: 2.145 ppm Count: 59 Average Difference: 0.307 +/- 2.141 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.198 ppm Count: 56 Average Difference: -0.152 +/- 1.199 ppm DATA CS_STAT_INFO CA RMS: 0.907 ppm Count: 75 Average Difference: 0.113 +/- 0.906 ppm DATA CS_STAT_INFO CB RMS: 1.232 ppm Count: 70 Average Difference: 0.581 +/- 1.094 ppm DATA CS_STAT_INFO HN RMS: 0.462 ppm Count: 59 Average Difference: -0.230 +/- 0.404 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (S): C 175.116 175.116 175.999 -0.883 RESID 2 (S): CA 58.724 58.724 60.146 -1.422 RESID 2 (S): CB 68.486 68.486 63.443 5.043 RESID 3 (I): N 121.831 121.831 123.189 -1.358 RESID 3 (I): C 177.161 177.161 177.685 -0.524 RESID 3 (I): CA 63.327 63.327 62.743 0.584 RESID 3 (I): CB 37.515 37.515 37.713 -0.198 RESID 3 (I): H 7.879 7.879 7.876 0.003 RESID 4 (V): N 121.833 121.833 118.845 2.988 RESID 4 (V): CA 63.551 63.551 64.900 -1.349 RESID 4 (V): CB 31.312 31.312 31.401 -0.090 RESID 4 (V): H 7.865 7.865 8.060 -0.195 RESID 9 (N): C 176.669 176.669 177.188 -0.519 RESID 9 (N): CA 54.193 54.193 56.282 -2.089 RESID 10 (K): N 120.745 120.745 120.439 0.306 RESID 10 (K): C 178.083 178.083 178.791 -0.708 RESID 10 (K): CA 59.382 59.382 59.262 0.120 RESID 10 (K): CB 30.722 30.722 32.353 -1.631 RESID 10 (K): H 8.283 8.283 8.162 0.121 RESID 11 (E): N 118.409 118.409 119.137 -0.728 RESID 11 (E): C 178.993 178.993 178.795 0.198 RESID 11 (E): CA 59.182 59.182 58.894 0.288 RESID 11 (E): CB 28.648 28.648 29.766 -1.118 RESID 11 (E): H 8.194 8.194 7.659 0.535 RESID 12 (L): N 119.122 119.122 121.783 -2.661 RESID 12 (L): CA 57.650 57.650 58.355 -0.705 RESID 12 (L): CB 40.880 40.880 41.945 -1.065 RESID 12 (L): H 7.911 7.911 7.516 0.395 RESID 13 (L): C 178.370 178.370 178.973 -0.603 RESID 13 (L): CA 57.221 57.221 58.106 -0.885 RESID 13 (L): CB 41.098 41.098 40.824 0.274 RESID 14 (L): N 117.947 117.947 121.163 -3.216 RESID 14 (L): C 178.800 178.800 178.522 0.278 RESID 14 (L): CA 58.142 58.142 58.288 -0.146 RESID 14 (L): CB 39.913 39.913 41.522 -1.609 RESID 14 (L): H 8.182 8.182 7.756 0.426 RESID 15 (K): N 117.826 117.826 118.734 -0.908 RESID 15 (K): C 178.890 178.890 178.809 0.081 RESID 15 (K): CA 59.034 59.034 59.936 -0.902 RESID 15 (K): CB 31.015 31.015 32.261 -1.246 RESID 15 (K): H 8.016 8.016 8.155 -0.139 RESID 16 (K): N 119.743 119.743 118.456 1.287 RESID 16 (K): CA 58.395 58.395 58.097 0.298 RESID 16 (K): H 7.743 7.743 7.537 0.206 RESID 17 (I): N 120.972 120.972 121.170 -0.198 RESID 17 (I): C 177.354 177.354 177.355 -0.001 RESID 17 (I): CA 65.323 65.323 65.837 -0.514 RESID 17 (I): CB 36.470 36.470 38.102 -1.633 RESID 17 (I): H 8.197 8.197 7.975 0.222 RESID 18 (D): N 120.128 120.128 119.980 0.148 RESID 18 (D): C 179.507 179.507 178.223 1.284 RESID 18 (D): CA 57.800 57.800 57.414 0.386 RESID 18 (D): CB 39.368 39.368 40.700 -1.332 RESID 18 (D): H 8.528 8.528 8.213 0.315 RESID 19 (S): N 115.707 115.707 116.054 -0.347 RESID 19 (S): C 176.851 176.851 176.432 0.419 RESID 19 (S): CA 61.650 61.650 61.844 -0.194 RESID 19 (S): H 8.034 8.034 7.772 0.262 RESID 20 (L): N 124.274 124.274 123.539 0.735 RESID 20 (L): C 179.036 179.036 177.798 1.238 RESID 20 (L): CA 57.250 57.250 58.151 -0.901 RESID 20 (L): CB 39.828 39.828 41.640 -1.812 RESID 20 (L): H 7.673 7.673 7.580 0.093 RESID 21 (I): N 119.928 119.928 115.433 4.495 RESID 21 (I): CA 65.880 65.880 64.838 1.042 RESID 21 (I): CB 37.130 37.130 37.153 -0.023 RESID 21 (I): H 8.234 8.234 7.578 0.656 RESID 22 (E): C 176.187 176.187 178.979 -2.792 RESID 22 (E): CA 59.220 59.220 58.908 0.312 RESID 22 (E): CB 28.710 28.710 29.144 -0.434 RESID 23 (A): N 120.687 120.687 122.769 -2.082 RESID 23 (A): CA 54.776 54.776 55.062 -0.286 RESID 23 (A): CB 17.269 17.269 18.416 -1.147 RESID 23 (A): H 7.552 7.552 8.430 -0.878 RESID 24 (I): C 178.800 178.800 177.497 1.303 RESID 24 (I): CA 64.460 64.460 64.100 0.360 RESID 24 (I): CB 36.228 36.228 37.862 -1.634 RESID 25 (K): N 120.633 120.633 119.989 0.644 RESID 25 (K): C 178.897 178.897 178.882 0.015 RESID 25 (K): CA 60.480 60.480 58.837 1.643 RESID 25 (K): CB 31.340 31.340 31.918 -0.578 RESID 25 (K): H 8.624 8.624 7.560 1.064 RESID 26 (K): N 119.711 119.711 119.820 -0.109 RESID 26 (K): CA 59.290 59.290 58.328 0.962 RESID 26 (K): CB 31.410 31.410 31.934 -0.524 RESID 26 (K): H 7.744 7.744 7.585 0.159 RESID 28 (I): C 177.780 177.780 177.138 0.642 RESID 28 (I): CA 66.300 66.300 63.392 2.908 RESID 28 (I): CB 36.820 36.820 37.492 -0.672 RESID 29 (A): N 120.160 120.160 122.320 -2.160 RESID 29 (A): C 181.050 181.050 179.760 1.290 RESID 29 (A): CA 54.758 54.758 55.420 -0.662 RESID 29 (A): CB 17.138 17.138 18.027 -0.889 RESID 29 (A): H 7.549 7.549 7.440 0.109 RESID 30 (E): N 118.889 118.889 119.025 -0.136 RESID 30 (E): C 179.960 179.960 179.202 0.758 RESID 30 (E): CA 58.376 58.376 58.842 -0.466 RESID 30 (E): CB 28.056 28.056 29.106 -1.050 RESID 30 (E): H 7.949 7.949 8.290 -0.341 RESID 31 (F): N 118.579 118.579 118.683 -0.104 RESID 31 (F): C 180.110 180.110 178.250 1.860 RESID 31 (F): CA 58.076 58.076 60.711 -2.635 RESID 31 (F): CB 38.857 38.857 38.216 0.641 RESID 31 (F): H 8.446 8.446 8.043 0.403 RESID 32 (D): N 120.756 120.756 119.847 0.909 RESID 32 (D): C 179.529 179.529 178.699 0.830 RESID 32 (D): CA 58.110 58.110 57.656 0.454 RESID 32 (D): CB 39.697 39.697 40.958 -1.261 RESID 32 (D): H 8.145 8.145 7.606 0.539 RESID 33 (V): N 120.860 120.860 121.299 -0.439 RESID 33 (V): CA 65.870 65.870 66.624 -0.754 RESID 33 (V): CB 30.620 30.620 31.924 -1.304 RESID 33 (V): H 7.382 7.382 7.914 -0.532 RESID 34 (V): C 178.790 178.790 177.331 1.459 RESID 34 (V): CA 66.630 66.630 66.939 -0.309 RESID 34 (V): CB 30.700 30.700 31.180 -0.480 RESID 35 (K): N 118.960 118.960 120.283 -1.323 RESID 35 (K): C 178.650 178.650 178.974 -0.324 RESID 35 (K): CA 61.270 61.270 59.832 1.438 RESID 35 (K): CB 31.029 31.029 32.161 -1.132 RESID 35 (K): H 8.503 8.503 7.567 0.936 RESID 36 (E): N 118.266 118.266 118.536 -0.270 RESID 36 (E): C 179.507 179.507 179.060 0.447 RESID 36 (E): CA 59.297 59.297 58.638 0.659 RESID 36 (E): CB 28.319 28.319 29.369 -1.050 RESID 36 (E): H 7.635 7.635 7.911 -0.276 RESID 37 (S): N 116.774 116.774 116.156 0.618 RESID 37 (S): C 177.020 177.020 176.728 0.292 RESID 37 (S): CA 61.270 61.270 62.262 -0.992 RESID 37 (S): CB 62.454 62.454 63.209 -0.755 RESID 37 (S): H 8.315 8.315 7.970 0.345 RESID 38 (V): N 122.756 122.756 118.616 4.140 RESID 38 (V): C 178.115 178.115 177.438 0.677 RESID 38 (V): CA 66.460 66.460 65.975 0.485 RESID 38 (V): CB 30.358 30.358 31.087 -0.730 RESID 38 (V): H 8.513 8.513 8.124 0.389 RESID 39 (N): N 119.801 119.801 119.184 0.617 RESID 39 (N): CA 56.730 56.730 56.527 0.203 RESID 39 (N): CB 37.790 37.790 38.204 -0.414 RESID 39 (N): H 8.074 8.074 7.548 0.526 RESID 41 (L): C 178.720 178.720 178.547 0.173 RESID 41 (L): CA 57.747 57.747 57.994 -0.247 RESID 41 (L): CB 41.620 41.620 41.939 -0.319 RESID 42 (S): N 112.233 112.233 114.140 -1.907 RESID 42 (S): CA 61.270 61.270 62.020 -0.750 RESID 42 (S): CB 62.388 62.388 62.970 -0.582 RESID 42 (S): H 8.288 8.288 8.261 0.027 RESID 43 (E): C 178.560 178.560 178.625 -0.065 RESID 43 (E): CA 58.076 58.076 58.910 -0.834 RESID 43 (E): CB 28.790 28.790 29.394 -0.604 RESID 44 (K): N 120.772 120.772 117.559 3.213 RESID 44 (K): C 178.560 178.560 178.930 -0.370 RESID 44 (K): CA 58.405 58.405 57.801 0.604 RESID 44 (K): CB 31.819 31.819 32.463 -0.644 RESID 44 (K): H 8.146 8.146 7.836 0.310 RESID 45 (A): N 119.546 119.546 122.992 -3.446 RESID 45 (A): C 177.160 177.160 179.746 -2.586 RESID 45 (A): CA 53.536 53.536 54.985 -1.449 RESID 45 (A): CB 17.604 17.604 18.115 -0.511 RESID 45 (A): H 8.461 8.461 8.258 0.203 RESID 46 (K): N 115.143 115.143 117.338 -2.195 RESID 46 (K): C 177.940 177.940 177.798 0.142 RESID 46 (K): CA 59.064 59.064 58.238 0.826 RESID 46 (K): CB 32.214 32.214 32.180 0.034 RESID 46 (K): H 7.254 7.254 7.807 -0.553 RESID 47 (T): N 103.581 103.581 112.589 -9.008 RESID 47 (T): C 173.800 173.800 174.109 -0.309 RESID 47 (T): CA 61.038 61.038 63.490 -2.452 RESID 47 (T): CB 70.514 70.514 68.975 1.539 RESID 47 (T): H 7.385 7.385 7.433 -0.048 RESID 48 (D): N 122.666 122.666 120.858 1.808 RESID 48 (D): CA 50.418 50.418 51.536 -1.118 RESID 48 (D): CB 42.328 42.328 43.804 -1.476 RESID 48 (D): H 8.008 8.008 7.602 0.406 RESID 49 (P): C 179.640 179.640 178.528 1.112 RESID 49 (P): CA 64.197 64.197 65.599 -1.402 RESID 49 (P): CB 31.621 31.621 32.394 -0.773 RESID 50 (Q): N 118.077 118.077 118.135 -0.058 RESID 50 (Q): C 179.180 179.180 178.346 0.834 RESID 50 (Q): CA 58.537 58.537 58.479 0.058 RESID 50 (Q): CB 27.476 27.476 27.967 -0.491 RESID 50 (Q): H 8.305 8.305 8.267 0.038 RESID 51 (A): N 123.795 123.795 122.463 1.332 RESID 51 (A): CA 54.391 54.391 54.761 -0.371 RESID 51 (A): CB 17.209 17.209 18.176 -0.967 RESID 51 (A): H 7.550 7.550 8.491 -0.941 RESID 52 (A): N 119.621 119.621 120.499 -0.878 RESID 52 (A): C 179.710 179.710 179.120 0.590 RESID 52 (A): CA 55.181 55.181 54.954 0.227 RESID 52 (A): CB 17.144 17.144 18.312 -1.168 RESID 52 (A): H 7.691 7.691 8.463 -0.772 RESID 53 (E): N 118.436 118.436 118.726 -0.290 RESID 53 (E): CA 59.099 59.099 59.164 -0.065 RESID 53 (E): CB 28.648 28.648 29.309 -0.661 RESID 53 (E): H 7.900 7.900 7.865 0.035 RESID 56 (N): C 177.900 177.900 177.432 0.468 RESID 56 (N): CA 56.430 56.430 56.554 -0.124 RESID 56 (N): CB 37.807 37.807 38.381 -0.574 RESID 57 (K): N 119.673 119.673 120.113 -0.440 RESID 57 (K): C 176.070 176.070 179.020 -2.950 RESID 57 (K): CA 58.669 58.669 58.830 -0.161 RESID 57 (K): CB 36.161 36.161 32.096 4.065 RESID 57 (K): H 8.211 8.211 7.479 0.732 RESID 58 (L): N 122.397 122.397 121.961 0.436 RESID 58 (L): C 178.800 178.800 179.112 -0.312 RESID 58 (L): CA 58.170 58.170 57.724 0.446 RESID 58 (L): CB 42.060 42.060 41.200 0.860 RESID 58 (L): H 8.039 8.039 7.861 0.178 RESID 59 (I): N 118.483 118.483 119.381 -0.898 RESID 59 (I): CA 65.740 65.740 63.876 1.864 RESID 59 (I): CB 37.000 37.000 38.083 -1.083 RESID 59 (I): H 8.181 8.181 8.225 -0.044 RESID 60 (E): N 121.209 121.209 120.486 0.723 RESID 60 (E): C 179.640 179.640 178.963 0.677 RESID 60 (E): CA 59.720 59.720 59.560 0.160 RESID 60 (E): CB 28.920 28.920 29.438 -0.517 RESID 60 (E): H 8.255 8.255 7.767 0.488 RESID 61 (G): N 109.751 109.751 106.799 2.952 RESID 61 (G): CA 48.050 48.050 46.947 1.103 RESID 61 (G): H 8.532 8.532 8.181 0.351 RESID 62 (Y): N 116.869 116.869 120.904 -4.035 RESID 62 (Y): C 175.430 175.430 179.137 -3.707 RESID 62 (Y): CA 61.560 61.560 60.233 1.327 RESID 62 (Y): CB 37.810 37.810 38.172 -0.361 RESID 62 (Y): H 8.153 8.153 7.518 0.635 RESID 63 (T): N 114.262 114.262 116.863 -2.601 RESID 63 (T): C 174.950 174.950 175.620 -0.670 RESID 63 (T): CA 64.850 64.850 65.809 -0.960 RESID 63 (T): CB 68.770 68.770 69.072 -0.302 RESID 63 (T): H 7.701 7.701 8.061 -0.360 RESID 64 (Y): N 116.321 116.321 121.539 -5.218 RESID 64 (Y): C 175.670 175.670 175.248 0.422 RESID 64 (Y): CA 57.155 57.155 57.566 -0.410 RESID 64 (Y): CB 39.320 39.320 38.525 0.795 RESID 64 (Y): H 8.111 8.111 8.073 0.038 RESID 65 (G): N 110.079 110.079 108.980 1.099 RESID 65 (G): C 174.440 174.440 174.844 -0.404 RESID 65 (G): CA 44.760 44.760 45.302 -0.542 RESID 65 (G): H 7.732 7.732 7.485 0.247 RESID 66 (E): N 121.587 121.587 126.194 -4.607 RESID 66 (E): H 8.646 8.646 8.565 0.081 RESID 68 (R): C 179.340 179.340 177.816 1.524 RESID 68 (R): CA 59.800 59.800 58.480 1.320 RESID 68 (R): CB 28.594 28.594 29.954 -1.360 RESID 69 (K): N 118.590 118.590 119.320 -0.730 RESID 69 (K): CA 58.040 58.040 59.169 -1.129 RESID 69 (K): CB 30.818 30.818 32.133 -1.315 RESID 69 (K): H 7.692 7.692 7.296 0.396 RESID 72 (D): C 179.930 179.930 178.792 1.138 RESID 72 (D): CA 57.089 57.089 57.648 -0.559 RESID 72 (D): CB 39.650 39.650 40.690 -1.040 RESID 73 (S): N 115.050 115.050 115.956 -0.906 RESID 73 (S): C 177.130 177.130 176.561 0.569 RESID 73 (S): CA 61.001 61.001 61.274 -0.273 RESID 73 (S): CB 62.783 62.783 62.670 0.113 RESID 73 (S): H 8.091 8.091 8.175 -0.084 RESID 74 (A): N 122.962 122.962 124.982 -2.020 RESID 74 (A): CA 55.285 55.285 55.011 0.274 RESID 74 (A): CB 16.743 16.743 18.307 -1.564 RESID 74 (A): H 8.338 8.338 7.761 0.577 RESID 75 (L): C 179.350 179.350 178.985 0.365 RESID 75 (L): CA 58.076 58.076 57.784 0.292 RESID 75 (L): CB 39.847 39.847 41.206 -1.359 RESID 76 (S): N 113.256 113.256 114.184 -0.928 RESID 76 (S): CA 61.073 61.073 61.965 -0.891 RESID 76 (S): CB 62.322 62.322 62.730 -0.408 RESID 76 (S): H 7.978 7.978 7.979 -0.001 RESID 77 (K): C 179.000 179.000 178.740 0.260 RESID 77 (K): CA 58.210 58.210 59.172 -0.962 RESID 77 (K): CB 31.230 31.230 32.214 -0.984 RESID 78 (I): N 119.678 119.678 119.676 0.002 RESID 78 (I): C 179.980 179.980 177.912 2.068 RESID 78 (I): CA 66.039 66.039 63.947 2.092 RESID 78 (I): CB 37.350 37.350 36.884 0.466 RESID 78 (I): H 8.215 8.215 7.601 0.614 RESID 79 (E): N 118.412 118.412 120.674 -2.262 RESID 79 (E): C 180.107 180.107 178.951 1.156 RESID 79 (E): CA 59.195 59.195 59.956 -0.762 RESID 79 (E): CB 28.714 28.714 29.375 -0.661 RESID 79 (E): H 8.196 8.196 7.906 0.290 RESID 80 (K): N 119.743 119.743 119.176 0.567 RESID 80 (K): C 179.000 179.000 178.832 0.168 RESID 80 (K): CA 59.195 59.195 59.364 -0.169 RESID 80 (K): CB 31.424 31.424 32.357 -0.933 RESID 80 (K): H 7.743 7.743 7.494 0.249 RESID 81 (L): N 119.713 119.713 120.887 -1.174 RESID 81 (L): C 179.110 179.110 179.340 -0.230 RESID 81 (L): CA 58.113 58.113 57.503 0.610 RESID 81 (L): CB 40.550 40.550 41.258 -0.708 RESID 81 (L): H 8.196 8.196 7.597 0.599 RESID 82 (I): N 119.985 119.985 118.884 1.101 RESID 82 (I): C 178.100 178.100 177.599 0.501 RESID 82 (I): CA 65.810 65.810 65.615 0.195 RESID 82 (I): CB 36.672 36.672 37.325 -0.653 RESID 82 (I): H 8.345 8.345 7.827 0.518 RESID 83 (E): N 118.503 118.503 119.575 -1.072 RESID 83 (E): CA 59.100 59.100 59.459 -0.359 RESID 83 (E): CB 28.780 28.780 29.588 -0.808 RESID 83 (E): H 7.764 7.764 7.705 0.059 RESID 87 (P): C 177.200 177.200 177.808 -0.608 RESID 87 (P): CA 63.800 63.800 64.698 -0.898 RESID 87 (P): CB 31.230 31.230 32.091 -0.861 RESID 88 (A): N 120.979 120.979 120.714 0.265 RESID 88 (A): C 179.750 179.750 179.015 0.735 RESID 88 (A): CA 52.588 52.588 54.123 -1.535 RESID 88 (A): CB 18.124 18.124 17.666 0.459 RESID 88 (A): H 8.054 8.054 8.203 -0.149 RESID 89 (R): N 118.479 118.479 122.998 -4.519 RESID 89 (R): CA 55.810 55.810 55.626 0.184 RESID 89 (R): CB 29.042 29.042 29.368 -0.326 RESID 89 (R): H 7.903 7.903 8.572 -0.669 RESID 105 (K): C 176.040 176.040 175.514 0.526 RESID 105 (K): CA 56.102 56.102 55.686 0.416 RESID 105 (K): CB 31.950 31.950 32.334 -0.384 RESID 106 (I): N 123.032 123.032 121.342 1.690 RESID 106 (I): C 175.260 175.260 175.836 -0.576 RESID 106 (I): CA 61.169 61.169 61.423 -0.254 RESID 106 (I): CB 37.807 37.807 37.532 0.275 RESID 106 (I): H 8.066 8.066 8.712 -0.646 N HA C CA CB H RESID 3 (I): -1.358 ----- -0.524 0.584 -0.198 0.003 RESID 4 (V): 2.988 ----- ----- -1.349 -0.090 -0.195 RESID 9 (N): ----- ----- -0.519 -2.089 ----- ----- RESID 10 (K): 0.306 ----- -0.708 0.120 -1.631 0.121 RESID 11 (E): -0.728 ----- 0.198 0.288 -1.118 0.535 RESID 12 (L): -2.661 ----- ----- -0.705 -1.065 0.395 RESID 13 (L): ----- ----- -0.603 -0.885 0.274 ----- RESID 14 (L): -3.216 ----- 0.278 -0.146 -1.609 0.426 RESID 15 (K): -0.908 ----- 0.081 -0.902 -1.246 -0.139 RESID 16 (K): 1.287 ----- ----- 0.298 ----- 0.206 RESID 17 (I): -0.198 ----- -0.001 -0.514 -1.633 0.222 RESID 18 (D): 0.148 ----- 1.284 0.386 -1.332 0.315 RESID 19 (S): -0.347 ----- 0.419 -0.194 ----- 0.262 RESID 20 (L): 0.735 ----- 1.238 -0.901 -1.812 0.093 RESID 21 (I): 4.495 ----- ----- 1.042 -0.023 0.656 RESID 22 (E): ----- ----- -2.792 0.312 -0.434 ----- RESID 23 (A): -2.082 ----- ----- -0.286 -1.147 -0.878 RESID 24 (I): ----- ----- 1.303 0.360 -1.634 ----- RESID 25 (K): 0.644 ----- 0.015 1.643 -0.578 1.064 RESID 26 (K): -0.109 ----- ----- 0.962 -0.524 0.159 RESID 28 (I): ----- ----- 0.642 2.908 -0.672 ----- RESID 29 (A): -2.160 ----- 1.290 -0.662 -0.889 0.109 RESID 30 (E): -0.136 ----- 0.758 -0.466 -1.050 -0.341 RESID 31 (F): -0.104 ----- 1.860 -2.635 0.641 0.403 RESID 32 (D): 0.909 ----- 0.830 0.454 -1.261 0.539 RESID 33 (V): -0.439 ----- ----- -0.754 -1.304 -0.532 RESID 34 (V): ----- ----- 1.459 -0.309 -0.480 ----- RESID 35 (K): -1.323 ----- -0.324 1.438 -1.132 0.936 RESID 36 (E): -0.270 ----- 0.447 0.659 -1.050 -0.276 RESID 37 (S): 0.618 ----- 0.292 -0.992 -0.755 0.345 RESID 38 (V): 4.140 ----- 0.677 0.485 -0.730 0.389 RESID 39 (N): 0.617 ----- ----- 0.203 -0.414 0.526 RESID 41 (L): ----- ----- 0.173 -0.247 -0.319 ----- RESID 42 (S): -1.907 ----- ----- -0.750 -0.582 0.027 RESID 43 (E): ----- ----- -0.065 -0.834 -0.604 ----- RESID 44 (K): 3.213 ----- -0.370 0.604 -0.644 0.310 RESID 45 (A): -3.446 ----- -2.586 -1.449 -0.511 0.203 RESID 46 (K): -2.195 ----- 0.142 0.826 0.034 -0.553 RESID 47 (T): -9.008 ----- -0.309 -2.452 1.539 -0.048 RESID 48 (D): 1.808 ----- ----- -1.118 -1.476 0.406 RESID 49 (P): ----- ----- 1.112 -1.402 -0.773 ----- RESID 50 (Q): -0.058 ----- 0.834 0.058 -0.491 0.038 RESID 51 (A): 1.332 ----- ----- -0.371 -0.967 -0.941 RESID 52 (A): -0.878 ----- 0.590 0.227 -1.168 -0.772 RESID 53 (E): -0.290 ----- ----- -0.065 -0.661 0.035 RESID 56 (N): ----- ----- 0.468 -0.124 -0.574 ----- RESID 57 (K): -0.440 ----- -2.950 -0.161 4.065 0.732 RESID 58 (L): 0.436 ----- -0.312 0.446 0.860 0.178 RESID 59 (I): -0.898 ----- ----- 1.864 -1.083 -0.044 RESID 60 (E): 0.723 ----- 0.677 0.160 -0.517 0.488 RESID 61 (G): 2.952 ----- ----- 1.103 ----- 0.351 RESID 62 (Y): -4.035 ----- -3.707 1.327 -0.361 0.635 RESID 63 (T): -2.601 ----- -0.670 -0.960 -0.302 -0.360 RESID 64 (Y): -5.218 ----- 0.422 -0.410 0.795 0.038 RESID 65 (G): 1.099 ----- -0.404 -0.542 ----- 0.247 RESID 66 (E): -4.607 ----- ----- ----- ----- 0.081 RESID 68 (R): ----- ----- 1.524 1.320 -1.360 ----- RESID 69 (K): -0.730 ----- ----- -1.129 -1.315 0.396 RESID 72 (D): ----- ----- 1.138 -0.559 -1.040 ----- RESID 73 (S): -0.906 ----- 0.569 -0.273 0.113 -0.084 RESID 74 (A): -2.020 ----- ----- 0.274 -1.564 0.577 RESID 75 (L): ----- ----- 0.365 0.292 -1.359 ----- RESID 76 (S): -0.928 ----- ----- -0.891 -0.408 -0.001 RESID 77 (K): ----- ----- 0.260 -0.962 -0.984 ----- RESID 78 (I): 0.002 ----- 2.068 2.092 0.466 0.614 RESID 79 (E): -2.262 ----- 1.156 -0.762 -0.661 0.290 RESID 80 (K): 0.567 ----- 0.168 -0.169 -0.933 0.249 RESID 81 (L): -1.174 ----- -0.230 0.610 -0.708 0.599 RESID 82 (I): 1.101 ----- 0.501 0.195 -0.653 0.518 RESID 83 (E): -1.072 ----- ----- -0.359 -0.808 0.059 RESID 87 (P): ----- ----- -0.608 -0.898 -0.861 ----- RESID 88 (A): 0.265 ----- 0.735 -1.535 0.459 -0.149 RESID 89 (R): -4.519 ----- ----- 0.184 -0.326 -0.669 RESID 105 (K): ----- ----- 0.526 0.416 -0.384 ----- RESID 106 (I): 1.690 ----- -0.576 -0.254 0.275 -0.646 DATA CS_STAT_INFO N RMS: 2.336 ppm Count: 59 Average Difference: 0.562 +/- 2.287 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.116 ppm Count: 56 Average Difference: -0.131 +/- 1.119 ppm DATA CS_STAT_INFO CA RMS: 0.994 ppm Count: 75 Average Difference: 0.130 +/- 0.992 ppm DATA CS_STAT_INFO CB RMS: 1.202 ppm Count: 70 Average Difference: 0.509 +/- 1.097 ppm DATA CS_STAT_INFO HN RMS: 0.448 ppm Count: 59 Average Difference: -0.138 +/- 0.430 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (S): C 175.116 175.116 175.790 -0.674 RESID 2 (S): CA 58.724 58.724 59.687 -0.963 RESID 2 (S): CB 68.486 68.486 63.785 4.701 RESID 3 (I): N 121.831 121.831 123.868 -2.037 RESID 3 (I): C 177.161 177.161 177.916 -0.755 RESID 3 (I): CA 63.327 63.327 63.071 0.256 RESID 3 (I): CB 37.515 37.515 37.862 -0.347 RESID 3 (I): H 7.879 7.879 8.261 -0.382 RESID 4 (V): N 121.833 121.833 118.788 3.045 RESID 4 (V): CA 63.551 63.551 65.027 -1.476 RESID 4 (V): CB 31.312 31.312 31.604 -0.292 RESID 4 (V): H 7.865 7.865 8.179 -0.314 RESID 9 (N): C 176.669 176.669 177.137 -0.468 RESID 9 (N): CA 54.193 54.193 56.625 -2.432 RESID 10 (K): N 120.745 120.745 120.254 0.491 RESID 10 (K): C 178.083 178.083 178.792 -0.709 RESID 10 (K): CA 59.382 59.382 59.699 -0.317 RESID 10 (K): CB 30.722 30.722 32.477 -1.755 RESID 10 (K): H 8.283 8.283 8.021 0.262 RESID 11 (E): N 118.409 118.409 119.792 -1.383 RESID 11 (E): C 178.993 178.993 178.842 0.151 RESID 11 (E): CA 59.182 59.182 59.352 -0.170 RESID 11 (E): CB 28.648 28.648 29.675 -1.027 RESID 11 (E): H 8.194 8.194 7.795 0.399 RESID 12 (L): N 119.122 119.122 120.648 -1.526 RESID 12 (L): CA 57.650 57.650 58.206 -0.556 RESID 12 (L): CB 40.880 40.880 41.959 -1.079 RESID 12 (L): H 7.911 7.911 7.834 0.077 RESID 13 (L): C 178.370 178.370 178.651 -0.281 RESID 13 (L): CA 57.221 57.221 58.301 -1.080 RESID 13 (L): CB 41.098 41.098 41.036 0.062 RESID 14 (L): N 117.947 117.947 121.061 -3.114 RESID 14 (L): C 178.800 178.800 178.630 0.170 RESID 14 (L): CA 58.142 58.142 58.364 -0.223 RESID 14 (L): CB 39.913 39.913 41.662 -1.749 RESID 14 (L): H 8.182 8.182 7.645 0.537 RESID 15 (K): N 117.826 117.826 118.383 -0.557 RESID 15 (K): C 178.890 178.890 179.110 -0.220 RESID 15 (K): CA 59.034 59.034 60.022 -0.987 RESID 15 (K): CB 31.015 31.015 32.178 -1.163 RESID 15 (K): H 8.016 8.016 7.836 0.180 RESID 16 (K): N 119.743 119.743 119.991 -0.248 RESID 16 (K): CA 58.395 58.395 58.613 -0.218 RESID 16 (K): H 7.743 7.743 7.809 -0.066 RESID 17 (I): N 120.972 120.972 119.368 1.604 RESID 17 (I): C 177.354 177.354 177.546 -0.192 RESID 17 (I): CA 65.323 65.323 64.917 0.406 RESID 17 (I): CB 36.470 36.470 37.676 -1.206 RESID 17 (I): H 8.197 8.197 8.166 0.031 RESID 18 (D): N 120.128 120.128 120.618 -0.490 RESID 18 (D): C 179.507 179.507 178.733 0.774 RESID 18 (D): CA 57.800 57.800 57.470 0.330 RESID 18 (D): CB 39.368 39.368 40.914 -1.546 RESID 18 (D): H 8.528 8.528 7.745 0.783 RESID 19 (S): N 115.707 115.707 115.624 0.083 RESID 19 (S): C 176.851 176.851 176.748 0.103 RESID 19 (S): CA 61.650 61.650 61.126 0.524 RESID 19 (S): H 8.034 8.034 7.778 0.256 RESID 20 (L): N 124.274 124.274 123.853 0.421 RESID 20 (L): C 179.036 179.036 178.077 0.959 RESID 20 (L): CA 57.250 57.250 58.422 -1.172 RESID 20 (L): CB 39.828 39.828 41.987 -2.159 RESID 20 (L): H 7.673 7.673 7.432 0.241 RESID 21 (I): N 119.928 119.928 117.079 2.849 RESID 21 (I): CA 65.880 65.880 65.012 0.868 RESID 21 (I): CB 37.130 37.130 37.451 -0.321 RESID 21 (I): H 8.234 8.234 7.401 0.833 RESID 22 (E): C 176.187 176.187 178.964 -2.777 RESID 22 (E): CA 59.220 59.220 59.620 -0.400 RESID 22 (E): CB 28.710 28.710 29.187 -0.477 RESID 23 (A): N 120.687 120.687 122.202 -1.515 RESID 23 (A): CA 54.776 54.776 55.031 -0.255 RESID 23 (A): CB 17.269 17.269 18.351 -1.082 RESID 23 (A): H 7.552 7.552 8.086 -0.534 RESID 24 (I): C 178.800 178.800 177.729 1.071 RESID 24 (I): CA 64.460 64.460 65.158 -0.698 RESID 24 (I): CB 36.228 36.228 37.922 -1.694 RESID 25 (K): N 120.633 120.633 120.154 0.479 RESID 25 (K): C 178.897 178.897 178.809 0.088 RESID 25 (K): CA 60.480 60.480 59.074 1.406 RESID 25 (K): CB 31.340 31.340 31.999 -0.659 RESID 25 (K): H 8.624 8.624 8.106 0.518 RESID 26 (K): N 119.711 119.711 119.366 0.345 RESID 26 (K): CA 59.290 59.290 58.583 0.708 RESID 26 (K): CB 31.410 31.410 31.835 -0.425 RESID 26 (K): H 7.744 7.744 7.693 0.051 RESID 28 (I): C 177.780 177.780 177.092 0.688 RESID 28 (I): CA 66.300 66.300 64.371 1.929 RESID 28 (I): CB 36.820 36.820 37.779 -0.959 RESID 29 (A): N 120.160 120.160 121.831 -1.671 RESID 29 (A): C 181.050 181.050 179.711 1.339 RESID 29 (A): CA 54.758 54.758 55.264 -0.506 RESID 29 (A): CB 17.138 17.138 17.934 -0.796 RESID 29 (A): H 7.549 7.549 7.465 0.084 RESID 30 (E): N 118.889 118.889 119.174 -0.285 RESID 30 (E): C 179.960 179.960 178.966 0.994 RESID 30 (E): CA 58.376 58.376 58.572 -0.196 RESID 30 (E): CB 28.056 28.056 28.892 -0.836 RESID 30 (E): H 7.949 7.949 7.738 0.211 RESID 31 (F): N 118.579 118.579 118.692 -0.113 RESID 31 (F): C 180.110 180.110 178.320 1.790 RESID 31 (F): CA 58.076 58.076 59.066 -0.990 RESID 31 (F): CB 38.857 38.857 37.827 1.030 RESID 31 (F): H 8.446 8.446 7.653 0.793 RESID 32 (D): N 120.756 120.756 119.858 0.898 RESID 32 (D): C 179.529 179.529 178.571 0.958 RESID 32 (D): CA 58.110 58.110 57.651 0.459 RESID 32 (D): CB 39.697 39.697 40.841 -1.144 RESID 32 (D): H 8.145 8.145 7.755 0.390 RESID 33 (V): N 120.860 120.860 120.551 0.309 RESID 33 (V): CA 65.870 65.870 66.575 -0.705 RESID 33 (V): CB 30.620 30.620 31.803 -1.183 RESID 33 (V): H 7.382 7.382 7.503 -0.121 RESID 34 (V): C 178.790 178.790 177.542 1.248 RESID 34 (V): CA 66.630 66.630 67.021 -0.391 RESID 34 (V): CB 30.700 30.700 31.091 -0.391 RESID 35 (K): N 118.960 118.960 120.142 -1.182 RESID 35 (K): C 178.650 178.650 178.721 -0.071 RESID 35 (K): CA 61.270 61.270 59.824 1.446 RESID 35 (K): CB 31.029 31.029 32.286 -1.257 RESID 35 (K): H 8.503 8.503 7.871 0.632 RESID 36 (E): N 118.266 118.266 118.398 -0.132 RESID 36 (E): C 179.507 179.507 179.079 0.428 RESID 36 (E): CA 59.297 59.297 58.534 0.763 RESID 36 (E): CB 28.319 28.319 29.275 -0.956 RESID 36 (E): H 7.635 7.635 7.811 -0.176 RESID 37 (S): N 116.774 116.774 115.721 1.053 RESID 37 (S): C 177.020 177.020 176.901 0.119 RESID 37 (S): CA 61.270 61.270 62.076 -0.806 RESID 37 (S): CB 62.454 62.454 63.103 -0.650 RESID 37 (S): H 8.315 8.315 8.105 0.210 RESID 38 (V): N 122.756 122.756 118.714 4.042 RESID 38 (V): C 178.115 178.115 177.274 0.841 RESID 38 (V): CA 66.460 66.460 65.897 0.563 RESID 38 (V): CB 30.358 30.358 31.050 -0.693 RESID 38 (V): H 8.513 8.513 8.083 0.430 RESID 39 (N): N 119.801 119.801 119.568 0.233 RESID 39 (N): CA 56.730 56.730 56.536 0.194 RESID 39 (N): CB 37.790 37.790 37.813 -0.023 RESID 39 (N): H 8.074 8.074 7.542 0.532 RESID 41 (L): C 178.720 178.720 179.001 -0.281 RESID 41 (L): CA 57.747 57.747 58.063 -0.316 RESID 41 (L): CB 41.620 41.620 41.952 -0.332 RESID 42 (S): N 112.233 112.233 114.578 -2.345 RESID 42 (S): CA 61.270 61.270 62.220 -0.950 RESID 42 (S): CB 62.388 62.388 62.758 -0.370 RESID 42 (S): H 8.288 8.288 8.306 -0.018 RESID 43 (E): C 178.560 178.560 178.421 0.139 RESID 43 (E): CA 58.076 58.076 58.846 -0.770 RESID 43 (E): CB 28.790 28.790 29.412 -0.622 RESID 44 (K): N 120.772 120.772 117.539 3.233 RESID 44 (K): C 178.560 178.560 179.191 -0.631 RESID 44 (K): CA 58.405 58.405 57.772 0.633 RESID 44 (K): CB 31.819 31.819 31.986 -0.167 RESID 44 (K): H 8.146 8.146 7.767 0.379 RESID 45 (A): N 119.546 119.546 122.239 -2.693 RESID 45 (A): C 177.160 177.160 179.434 -2.274 RESID 45 (A): CA 53.536 53.536 54.372 -0.836 RESID 45 (A): CB 17.604 17.604 18.182 -0.578 RESID 45 (A): H 8.461 8.461 8.057 0.404 RESID 46 (K): N 115.143 115.143 118.557 -3.414 RESID 46 (K): C 177.940 177.940 177.696 0.244 RESID 46 (K): CA 59.064 59.064 58.294 0.770 RESID 46 (K): CB 32.214 32.214 32.383 -0.169 RESID 46 (K): H 7.254 7.254 7.706 -0.452 RESID 47 (T): N 103.581 103.581 112.178 -8.597 RESID 47 (T): C 173.800 173.800 173.905 -0.105 RESID 47 (T): CA 61.038 61.038 62.634 -1.596 RESID 47 (T): CB 70.514 70.514 69.516 0.998 RESID 47 (T): H 7.385 7.385 7.528 -0.143 RESID 48 (D): N 122.666 122.666 121.328 1.338 RESID 48 (D): CA 50.418 50.418 50.858 -0.440 RESID 48 (D): CB 42.328 42.328 43.548 -1.220 RESID 48 (D): H 8.008 8.008 7.513 0.495 RESID 49 (P): C 179.640 179.640 178.673 0.967 RESID 49 (P): CA 64.197 64.197 65.406 -1.209 RESID 49 (P): CB 31.621 31.621 32.533 -0.912 RESID 50 (Q): N 118.077 118.077 118.540 -0.463 RESID 50 (Q): C 179.180 179.180 178.407 0.773 RESID 50 (Q): CA 58.537 58.537 58.664 -0.127 RESID 50 (Q): CB 27.476 27.476 27.833 -0.357 RESID 50 (Q): H 8.305 8.305 7.949 0.356 RESID 51 (A): N 123.795 123.795 122.215 1.580 RESID 51 (A): CA 54.391 54.391 54.797 -0.406 RESID 51 (A): CB 17.209 17.209 18.091 -0.882 RESID 51 (A): H 7.550 7.550 8.867 -1.317 RESID 52 (A): N 119.621 119.621 120.973 -1.352 RESID 52 (A): C 179.710 179.710 179.287 0.423 RESID 52 (A): CA 55.181 55.181 55.112 0.069 RESID 52 (A): CB 17.144 17.144 18.262 -1.119 RESID 52 (A): H 7.691 7.691 8.127 -0.436 RESID 53 (E): N 118.436 118.436 118.415 0.021 RESID 53 (E): CA 59.099 59.099 58.821 0.278 RESID 53 (E): CB 28.648 28.648 29.273 -0.625 RESID 53 (E): H 7.900 7.900 7.806 0.094 RESID 56 (N): C 177.900 177.900 177.486 0.414 RESID 56 (N): CA 56.430 56.430 56.532 -0.102 RESID 56 (N): CB 37.807 37.807 38.440 -0.633 RESID 57 (K): N 119.673 119.673 120.059 -0.386 RESID 57 (K): C 176.070 176.070 178.984 -2.914 RESID 57 (K): CA 58.669 58.669 58.836 -0.167 RESID 57 (K): CB 36.161 36.161 32.314 3.847 RESID 57 (K): H 8.211 8.211 7.548 0.663 RESID 58 (L): N 122.397 122.397 121.794 0.603 RESID 58 (L): C 178.800 178.800 179.250 -0.450 RESID 58 (L): CA 58.170 58.170 57.853 0.317 RESID 58 (L): CB 42.060 42.060 41.197 0.863 RESID 58 (L): H 8.039 8.039 8.116 -0.077 RESID 59 (I): N 118.483 118.483 119.307 -0.824 RESID 59 (I): CA 65.740 65.740 63.699 2.041 RESID 59 (I): CB 37.000 37.000 38.036 -1.036 RESID 59 (I): H 8.181 8.181 8.259 -0.078 RESID 60 (E): N 121.209 121.209 121.186 0.023 RESID 60 (E): C 179.640 179.640 178.795 0.845 RESID 60 (E): CA 59.720 59.720 59.776 -0.056 RESID 60 (E): CB 28.920 28.920 29.318 -0.398 RESID 60 (E): H 8.255 8.255 7.699 0.556 RESID 61 (G): N 109.751 109.751 107.028 2.723 RESID 61 (G): CA 48.050 48.050 47.160 0.890 RESID 61 (G): H 8.532 8.532 8.087 0.445 RESID 62 (Y): N 116.869 116.869 120.037 -3.168 RESID 62 (Y): C 175.430 175.430 178.920 -3.490 RESID 62 (Y): CA 61.560 61.560 59.983 1.577 RESID 62 (Y): CB 37.810 37.810 37.796 0.014 RESID 62 (Y): H 8.153 8.153 7.401 0.752 RESID 63 (T): N 114.262 114.262 117.447 -3.185 RESID 63 (T): C 174.950 174.950 175.420 -0.470 RESID 63 (T): CA 64.850 64.850 65.762 -0.912 RESID 63 (T): CB 68.770 68.770 68.920 -0.150 RESID 63 (T): H 7.701 7.701 7.744 -0.043 RESID 64 (Y): N 116.321 116.321 119.142 -2.821 RESID 64 (Y): C 175.670 175.670 175.675 -0.005 RESID 64 (Y): CA 57.155 57.155 57.355 -0.200 RESID 64 (Y): CB 39.320 39.320 36.988 2.332 RESID 64 (Y): H 8.111 8.111 7.699 0.412 RESID 65 (G): N 110.079 110.079 109.235 0.844 RESID 65 (G): C 174.440 174.440 174.930 -0.490 RESID 65 (G): CA 44.760 44.760 45.428 -0.668 RESID 65 (G): H 7.732 7.732 7.547 0.185 RESID 66 (E): N 121.587 121.587 126.053 -4.466 RESID 66 (E): H 8.646 8.646 8.085 0.561 RESID 68 (R): C 179.340 179.340 177.741 1.599 RESID 68 (R): CA 59.800 59.800 58.234 1.566 RESID 68 (R): CB 28.594 28.594 29.816 -1.222 RESID 69 (K): N 118.590 118.590 119.432 -0.842 RESID 69 (K): CA 58.040 58.040 59.302 -1.262 RESID 69 (K): CB 30.818 30.818 32.087 -1.269 RESID 69 (K): H 7.692 7.692 7.348 0.344 RESID 72 (D): C 179.930 179.930 178.664 1.266 RESID 72 (D): CA 57.089 57.089 57.555 -0.466 RESID 72 (D): CB 39.650 39.650 40.816 -1.167 RESID 73 (S): N 115.050 115.050 115.860 -0.810 RESID 73 (S): C 177.130 177.130 176.256 0.874 RESID 73 (S): CA 61.001 61.001 61.422 -0.421 RESID 73 (S): CB 62.783 62.783 63.088 -0.305 RESID 73 (S): H 8.091 8.091 8.153 -0.062 RESID 74 (A): N 122.962 122.962 124.541 -1.579 RESID 74 (A): CA 55.285 55.285 55.084 0.201 RESID 74 (A): CB 16.743 16.743 18.409 -1.666 RESID 74 (A): H 8.338 8.338 7.808 0.530 RESID 75 (L): C 179.350 179.350 178.944 0.406 RESID 75 (L): CA 58.076 58.076 57.167 0.909 RESID 75 (L): CB 39.847 39.847 40.890 -1.043 RESID 76 (S): N 113.256 113.256 114.624 -1.368 RESID 76 (S): CA 61.073 61.073 62.022 -0.949 RESID 76 (S): CB 62.322 62.322 62.577 -0.255 RESID 76 (S): H 7.978 7.978 7.715 0.263 RESID 77 (K): C 179.000 179.000 178.900 0.100 RESID 77 (K): CA 58.210 58.210 58.987 -0.777 RESID 77 (K): CB 31.230 31.230 32.283 -1.053 RESID 78 (I): N 119.678 119.678 119.898 -0.220 RESID 78 (I): C 179.980 179.980 177.906 2.074 RESID 78 (I): CA 66.039 66.039 63.810 2.229 RESID 78 (I): CB 37.350 37.350 36.818 0.532 RESID 78 (I): H 8.215 8.215 7.642 0.573 RESID 79 (E): N 118.412 118.412 120.569 -2.157 RESID 79 (E): C 180.107 180.107 178.968 1.139 RESID 79 (E): CA 59.195 59.195 59.993 -0.798 RESID 79 (E): CB 28.714 28.714 29.380 -0.666 RESID 79 (E): H 8.196 8.196 7.963 0.233 RESID 80 (K): N 119.743 119.743 119.208 0.535 RESID 80 (K): C 179.000 179.000 179.250 -0.250 RESID 80 (K): CA 59.195 59.195 59.299 -0.104 RESID 80 (K): CB 31.424 31.424 32.255 -0.831 RESID 80 (K): H 7.743 7.743 7.422 0.321 RESID 81 (L): N 119.713 119.713 121.154 -1.441 RESID 81 (L): C 179.110 179.110 179.210 -0.100 RESID 81 (L): CA 58.113 58.113 57.503 0.610 RESID 81 (L): CB 40.550 40.550 41.256 -0.706 RESID 81 (L): H 8.196 8.196 7.639 0.557 RESID 82 (I): N 119.985 119.985 119.701 0.284 RESID 82 (I): C 178.100 178.100 177.991 0.109 RESID 82 (I): CA 65.810 65.810 65.945 -0.135 RESID 82 (I): CB 36.672 36.672 37.611 -0.939 RESID 82 (I): H 8.345 8.345 7.952 0.393 RESID 83 (E): N 118.503 118.503 118.260 0.243 RESID 83 (E): CA 59.100 59.100 59.029 0.071 RESID 83 (E): CB 28.780 28.780 29.518 -0.738 RESID 83 (E): H 7.764 7.764 7.888 -0.124 RESID 87 (P): C 177.200 177.200 177.270 -0.070 RESID 87 (P): CA 63.800 63.800 63.397 0.403 RESID 87 (P): CB 31.230 31.230 32.127 -0.897 RESID 88 (A): N 120.979 120.979 119.373 1.606 RESID 88 (A): C 179.750 179.750 176.889 2.861 RESID 88 (A): CA 52.588 52.588 53.279 -0.691 RESID 88 (A): CB 18.124 18.124 17.434 0.690 RESID 88 (A): H 8.054 8.054 8.619 -0.565 RESID 89 (R): N 118.479 118.479 116.539 1.940 RESID 89 (R): CA 55.810 55.810 55.438 0.372 RESID 89 (R): CB 29.042 29.042 30.547 -1.505 RESID 89 (R): H 7.903 7.903 8.523 -0.620 RESID 105 (K): C 176.040 176.040 176.118 -0.078 RESID 105 (K): CA 56.102 56.102 56.123 -0.021 RESID 105 (K): CB 31.950 31.950 31.969 -0.019 RESID 106 (I): N 123.032 123.032 123.229 -0.197 RESID 106 (I): C 175.260 175.260 175.985 -0.725 RESID 106 (I): CA 61.169 61.169 60.035 1.134 RESID 106 (I): CB 37.807 37.807 39.132 -1.325 RESID 106 (I): H 8.066 8.066 8.170 -0.104 N HA C CA CB H RESID 3 (I): -2.037 ----- -0.755 0.256 -0.347 -0.382 RESID 4 (V): 3.045 ----- ----- -1.476 -0.292 -0.314 RESID 9 (N): ----- ----- -0.468 -2.432 ----- ----- RESID 10 (K): 0.491 ----- -0.709 -0.317 -1.755 0.262 RESID 11 (E): -1.383 ----- 0.151 -0.170 -1.027 0.399 RESID 12 (L): -1.526 ----- ----- -0.556 -1.079 0.077 RESID 13 (L): ----- ----- -0.281 -1.080 0.062 ----- RESID 14 (L): -3.114 ----- 0.170 -0.223 -1.749 0.537 RESID 15 (K): -0.557 ----- -0.220 -0.987 -1.163 0.180 RESID 16 (K): -0.248 ----- ----- -0.218 ----- -0.066 RESID 17 (I): 1.604 ----- -0.192 0.406 -1.206 0.031 RESID 18 (D): -0.490 ----- 0.774 0.330 -1.546 0.783 RESID 19 (S): 0.083 ----- 0.103 0.524 ----- 0.256 RESID 20 (L): 0.421 ----- 0.959 -1.172 -2.159 0.241 RESID 21 (I): 2.849 ----- ----- 0.868 -0.321 0.833 RESID 22 (E): ----- ----- -2.777 -0.400 -0.477 ----- RESID 23 (A): -1.515 ----- ----- -0.255 -1.082 -0.534 RESID 24 (I): ----- ----- 1.071 -0.698 -1.694 ----- RESID 25 (K): 0.479 ----- 0.088 1.406 -0.659 0.518 RESID 26 (K): 0.345 ----- ----- 0.708 -0.425 0.051 RESID 28 (I): ----- ----- 0.688 1.929 -0.959 ----- RESID 29 (A): -1.671 ----- 1.339 -0.506 -0.796 0.084 RESID 30 (E): -0.285 ----- 0.994 -0.196 -0.836 0.211 RESID 31 (F): -0.113 ----- 1.790 -0.990 1.030 0.793 RESID 32 (D): 0.898 ----- 0.958 0.459 -1.144 0.390 RESID 33 (V): 0.309 ----- ----- -0.705 -1.183 -0.121 RESID 34 (V): ----- ----- 1.248 -0.391 -0.391 ----- RESID 35 (K): -1.182 ----- -0.071 1.446 -1.257 0.632 RESID 36 (E): -0.132 ----- 0.428 0.763 -0.956 -0.176 RESID 37 (S): 1.053 ----- 0.119 -0.806 -0.650 0.210 RESID 38 (V): 4.042 ----- 0.841 0.563 -0.693 0.430 RESID 39 (N): 0.233 ----- ----- 0.194 -0.023 0.532 RESID 41 (L): ----- ----- -0.281 -0.316 -0.332 ----- RESID 42 (S): -2.345 ----- ----- -0.950 -0.370 -0.018 RESID 43 (E): ----- ----- 0.139 -0.770 -0.622 ----- RESID 44 (K): 3.233 ----- -0.631 0.633 -0.167 0.379 RESID 45 (A): -2.693 ----- -2.274 -0.836 -0.578 0.404 RESID 46 (K): -3.414 ----- 0.244 0.770 -0.169 -0.452 RESID 47 (T): -8.597 ----- -0.105 -1.596 0.998 -0.143 RESID 48 (D): 1.338 ----- ----- -0.440 -1.220 0.495 RESID 49 (P): ----- ----- 0.967 -1.209 -0.912 ----- RESID 50 (Q): -0.463 ----- 0.773 -0.127 -0.357 0.356 RESID 51 (A): 1.580 ----- ----- -0.406 -0.882 -1.317 RESID 52 (A): -1.352 ----- 0.423 0.069 -1.119 -0.436 RESID 53 (E): 0.021 ----- ----- 0.278 -0.625 0.094 RESID 56 (N): ----- ----- 0.414 -0.102 -0.633 ----- RESID 57 (K): -0.386 ----- -2.914 -0.167 3.847 0.663 RESID 58 (L): 0.603 ----- -0.450 0.317 0.863 -0.077 RESID 59 (I): -0.824 ----- ----- 2.041 -1.036 -0.078 RESID 60 (E): 0.023 ----- 0.845 -0.056 -0.398 0.556 RESID 61 (G): 2.723 ----- ----- 0.890 ----- 0.445 RESID 62 (Y): -3.168 ----- -3.490 1.577 0.014 0.752 RESID 63 (T): -3.185 ----- -0.470 -0.912 -0.150 -0.043 RESID 64 (Y): -2.821 ----- -0.005 -0.200 2.332 0.412 RESID 65 (G): 0.844 ----- -0.490 -0.668 ----- 0.185 RESID 66 (E): -4.466 ----- ----- ----- ----- 0.561 RESID 68 (R): ----- ----- 1.599 1.566 -1.222 ----- RESID 69 (K): -0.842 ----- ----- -1.262 -1.269 0.344 RESID 72 (D): ----- ----- 1.266 -0.466 -1.167 ----- RESID 73 (S): -0.810 ----- 0.874 -0.421 -0.305 -0.062 RESID 74 (A): -1.579 ----- ----- 0.201 -1.666 0.530 RESID 75 (L): ----- ----- 0.406 0.909 -1.043 ----- RESID 76 (S): -1.368 ----- ----- -0.949 -0.255 0.263 RESID 77 (K): ----- ----- 0.100 -0.777 -1.053 ----- RESID 78 (I): -0.220 ----- 2.074 2.229 0.532 0.573 RESID 79 (E): -2.157 ----- 1.139 -0.798 -0.666 0.233 RESID 80 (K): 0.535 ----- -0.250 -0.104 -0.831 0.321 RESID 81 (L): -1.441 ----- -0.100 0.610 -0.706 0.557 RESID 82 (I): 0.284 ----- 0.109 -0.135 -0.939 0.393 RESID 83 (E): 0.243 ----- ----- 0.071 -0.738 -0.124 RESID 87 (P): ----- ----- -0.070 0.403 -0.897 ----- RESID 88 (A): 1.606 ----- 2.861 -0.691 0.690 -0.565 RESID 89 (R): 1.940 ----- ----- 0.372 -1.505 -0.620 RESID 105 (K): ----- ----- -0.078 -0.021 -0.019 ----- RESID 106 (I): -0.197 ----- -0.725 1.134 -1.325 -0.104 DATA CS_STAT_INFO N RMS: 2.084 ppm Count: 59 Average Difference: 0.437 +/- 2.055 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.129 ppm Count: 56 Average Difference: -0.133 +/- 1.131 ppm DATA CS_STAT_INFO CA RMS: 0.885 ppm Count: 75 Average Difference: 0.067 +/- 0.888 ppm DATA CS_STAT_INFO CB RMS: 1.212 ppm Count: 70 Average Difference: 0.514 +/- 1.106 ppm DATA CS_STAT_INFO HN RMS: 0.444 ppm Count: 59 Average Difference: -0.175 +/- 0.411 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (S): C 175.116 175.116 175.765 -0.649 RESID 2 (S): CA 58.724 58.724 60.166 -1.442 RESID 2 (S): CB 68.486 68.486 63.607 4.879 RESID 3 (I): N 121.831 121.831 123.455 -1.624 RESID 3 (I): C 177.161 177.161 177.478 -0.317 RESID 3 (I): CA 63.327 63.327 63.275 0.052 RESID 3 (I): CB 37.515 37.515 37.896 -0.381 RESID 3 (I): H 7.879 7.879 8.073 -0.194 RESID 4 (V): N 121.833 121.833 118.448 3.385 RESID 4 (V): CA 63.551 63.551 64.889 -1.338 RESID 4 (V): CB 31.312 31.312 31.508 -0.196 RESID 4 (V): H 7.865 7.865 7.864 0.001 RESID 9 (N): C 176.669 176.669 177.311 -0.642 RESID 9 (N): CA 54.193 54.193 56.397 -2.204 RESID 10 (K): N 120.745 120.745 120.563 0.182 RESID 10 (K): C 178.083 178.083 178.759 -0.676 RESID 10 (K): CA 59.382 59.382 59.171 0.211 RESID 10 (K): CB 30.722 30.722 32.333 -1.611 RESID 10 (K): H 8.283 8.283 8.075 0.208 RESID 11 (E): N 118.409 118.409 119.369 -0.960 RESID 11 (E): C 178.993 178.993 178.781 0.212 RESID 11 (E): CA 59.182 59.182 59.337 -0.155 RESID 11 (E): CB 28.648 28.648 29.818 -1.170 RESID 11 (E): H 8.194 8.194 7.787 0.407 RESID 12 (L): N 119.122 119.122 121.786 -2.664 RESID 12 (L): CA 57.650 57.650 58.091 -0.441 RESID 12 (L): CB 40.880 40.880 41.924 -1.044 RESID 12 (L): H 7.911 7.911 7.769 0.142 RESID 13 (L): C 178.370 178.370 179.316 -0.946 RESID 13 (L): CA 57.221 57.221 57.722 -0.501 RESID 13 (L): CB 41.098 41.098 41.507 -0.409 RESID 14 (L): N 117.947 117.947 120.769 -2.822 RESID 14 (L): C 178.800 178.800 178.602 0.198 RESID 14 (L): CA 58.142 58.142 58.430 -0.288 RESID 14 (L): CB 39.913 39.913 41.804 -1.891 RESID 14 (L): H 8.182 8.182 7.861 0.321 RESID 15 (K): N 117.826 117.826 118.579 -0.753 RESID 15 (K): C 178.890 178.890 178.898 -0.008 RESID 15 (K): CA 59.034 59.034 59.797 -0.763 RESID 15 (K): CB 31.015 31.015 32.202 -1.187 RESID 15 (K): H 8.016 8.016 8.053 -0.037 RESID 16 (K): N 119.743 119.743 120.603 -0.860 RESID 16 (K): CA 58.395 58.395 59.840 -1.445 RESID 16 (K): H 7.743 7.743 7.774 -0.031 RESID 17 (I): N 120.972 120.972 119.377 1.595 RESID 17 (I): C 177.354 177.354 177.487 -0.133 RESID 17 (I): CA 65.323 65.323 64.848 0.475 RESID 17 (I): CB 36.470 36.470 37.725 -1.255 RESID 17 (I): H 8.197 8.197 7.981 0.216 RESID 18 (D): N 120.128 120.128 120.475 -0.347 RESID 18 (D): C 179.507 179.507 178.443 1.064 RESID 18 (D): CA 57.800 57.800 57.599 0.201 RESID 18 (D): CB 39.368 39.368 40.773 -1.405 RESID 18 (D): H 8.528 8.528 7.976 0.552 RESID 19 (S): N 115.707 115.707 115.778 -0.071 RESID 19 (S): C 176.851 176.851 176.367 0.484 RESID 19 (S): CA 61.650 61.650 61.732 -0.082 RESID 19 (S): H 8.034 8.034 7.770 0.264 RESID 20 (L): N 124.274 124.274 123.258 1.016 RESID 20 (L): C 179.036 179.036 177.816 1.220 RESID 20 (L): CA 57.250 57.250 58.416 -1.166 RESID 20 (L): CB 39.828 39.828 42.025 -2.197 RESID 20 (L): H 7.673 7.673 7.275 0.398 RESID 21 (I): N 119.928 119.928 114.853 5.075 RESID 21 (I): CA 65.880 65.880 64.604 1.276 RESID 21 (I): CB 37.130 37.130 37.153 -0.023 RESID 21 (I): H 8.234 8.234 7.451 0.783 RESID 22 (E): C 176.187 176.187 179.018 -2.831 RESID 22 (E): CA 59.220 59.220 59.369 -0.149 RESID 22 (E): CB 28.710 28.710 29.157 -0.447 RESID 23 (A): N 120.687 120.687 122.153 -1.466 RESID 23 (A): CA 54.776 54.776 54.988 -0.212 RESID 23 (A): CB 17.269 17.269 18.317 -1.048 RESID 23 (A): H 7.552 7.552 7.994 -0.442 RESID 24 (I): C 178.800 178.800 177.758 1.042 RESID 24 (I): CA 64.460 64.460 64.727 -0.267 RESID 24 (I): CB 36.228 36.228 37.562 -1.333 RESID 25 (K): N 120.633 120.633 119.950 0.683 RESID 25 (K): C 178.897 178.897 178.777 0.120 RESID 25 (K): CA 60.480 60.480 59.094 1.386 RESID 25 (K): CB 31.340 31.340 31.942 -0.602 RESID 25 (K): H 8.624 8.624 7.641 0.983 RESID 26 (K): N 119.711 119.711 119.268 0.443 RESID 26 (K): CA 59.290 59.290 58.422 0.868 RESID 26 (K): CB 31.410 31.410 31.875 -0.465 RESID 26 (K): H 7.744 7.744 7.284 0.460 RESID 28 (I): C 177.780 177.780 177.136 0.644 RESID 28 (I): CA 66.300 66.300 63.425 2.874 RESID 28 (I): CB 36.820 36.820 37.653 -0.833 RESID 29 (A): N 120.160 120.160 122.189 -2.029 RESID 29 (A): C 181.050 181.050 179.841 1.209 RESID 29 (A): CA 54.758 54.758 55.364 -0.606 RESID 29 (A): CB 17.138 17.138 17.976 -0.838 RESID 29 (A): H 7.549 7.549 7.437 0.112 RESID 30 (E): N 118.889 118.889 118.632 0.257 RESID 30 (E): C 179.960 179.960 179.004 0.956 RESID 30 (E): CA 58.376 58.376 58.571 -0.195 RESID 30 (E): CB 28.056 28.056 28.908 -0.852 RESID 30 (E): H 7.949 7.949 8.041 -0.092 RESID 31 (F): N 118.579 118.579 118.966 -0.387 RESID 31 (F): C 180.110 180.110 178.146 1.964 RESID 31 (F): CA 58.076 58.076 59.756 -1.680 RESID 31 (F): CB 38.857 38.857 38.025 0.832 RESID 31 (F): H 8.446 8.446 7.472 0.974 RESID 32 (D): N 120.756 120.756 119.833 0.923 RESID 32 (D): C 179.529 179.529 178.662 0.867 RESID 32 (D): CA 58.110 58.110 57.587 0.523 RESID 32 (D): CB 39.697 39.697 40.946 -1.249 RESID 32 (D): H 8.145 8.145 7.804 0.341 RESID 33 (V): N 120.860 120.860 120.775 0.085 RESID 33 (V): CA 65.870 65.870 66.612 -0.742 RESID 33 (V): CB 30.620 30.620 31.896 -1.276 RESID 33 (V): H 7.382 7.382 7.495 -0.113 RESID 34 (V): C 178.790 178.790 177.605 1.185 RESID 34 (V): CA 66.630 66.630 67.190 -0.560 RESID 34 (V): CB 30.700 30.700 31.259 -0.559 RESID 35 (K): N 118.960 118.960 119.977 -1.017 RESID 35 (K): C 178.650 178.650 178.829 -0.179 RESID 35 (K): CA 61.270 61.270 59.960 1.310 RESID 35 (K): CB 31.029 31.029 32.264 -1.235 RESID 35 (K): H 8.503 8.503 7.789 0.714 RESID 36 (E): N 118.266 118.266 118.724 -0.458 RESID 36 (E): C 179.507 179.507 178.595 0.912 RESID 36 (E): CA 59.297 59.297 58.866 0.431 RESID 36 (E): CB 28.319 28.319 29.370 -1.051 RESID 36 (E): H 7.635 7.635 7.634 0.001 RESID 37 (S): N 116.774 116.774 115.832 0.942 RESID 37 (S): C 177.020 177.020 176.917 0.103 RESID 37 (S): CA 61.270 61.270 62.144 -0.874 RESID 37 (S): CB 62.454 62.454 63.131 -0.677 RESID 37 (S): H 8.315 8.315 8.301 0.014 RESID 38 (V): N 122.756 122.756 118.748 4.008 RESID 38 (V): C 178.115 178.115 177.126 0.989 RESID 38 (V): CA 66.460 66.460 65.816 0.645 RESID 38 (V): CB 30.358 30.358 31.116 -0.758 RESID 38 (V): H 8.513 8.513 8.133 0.380 RESID 39 (N): N 119.801 119.801 119.017 0.784 RESID 39 (N): CA 56.730 56.730 56.486 0.243 RESID 39 (N): CB 37.790 37.790 38.253 -0.463 RESID 39 (N): H 8.074 8.074 7.511 0.562 RESID 41 (L): C 178.720 178.720 178.875 -0.155 RESID 41 (L): CA 57.747 57.747 57.897 -0.150 RESID 41 (L): CB 41.620 41.620 41.935 -0.315 RESID 42 (S): N 112.233 112.233 114.012 -1.779 RESID 42 (S): CA 61.270 61.270 61.725 -0.455 RESID 42 (S): CB 62.388 62.388 62.737 -0.349 RESID 42 (S): H 8.288 8.288 8.230 0.058 RESID 43 (E): C 178.560 178.560 178.739 -0.179 RESID 43 (E): CA 58.076 58.076 58.837 -0.762 RESID 43 (E): CB 28.790 28.790 29.349 -0.559 RESID 44 (K): N 120.772 120.772 117.597 3.175 RESID 44 (K): C 178.560 178.560 179.102 -0.542 RESID 44 (K): CA 58.405 58.405 58.337 0.068 RESID 44 (K): CB 31.819 31.819 32.252 -0.433 RESID 44 (K): H 8.146 8.146 7.815 0.331 RESID 45 (A): N 119.546 119.546 122.175 -2.629 RESID 45 (A): C 177.160 177.160 179.550 -2.390 RESID 45 (A): CA 53.536 53.536 54.666 -1.131 RESID 45 (A): CB 17.604 17.604 18.524 -0.920 RESID 45 (A): H 8.461 8.461 7.953 0.508 RESID 46 (K): N 115.143 115.143 116.346 -1.203 RESID 46 (K): C 177.940 177.940 177.561 0.379 RESID 46 (K): CA 59.064 59.064 58.397 0.667 RESID 46 (K): CB 32.214 32.214 32.376 -0.162 RESID 46 (K): H 7.254 7.254 7.665 -0.411 RESID 47 (T): N 103.581 103.581 112.230 -8.649 RESID 47 (T): C 173.800 173.800 174.316 -0.516 RESID 47 (T): CA 61.038 61.038 63.367 -2.329 RESID 47 (T): CB 70.514 70.514 69.126 1.388 RESID 47 (T): H 7.385 7.385 7.324 0.061 RESID 48 (D): N 122.666 122.666 121.738 0.928 RESID 48 (D): CA 50.418 50.418 50.569 -0.151 RESID 48 (D): CB 42.328 42.328 43.780 -1.452 RESID 48 (D): H 8.008 8.008 7.655 0.353 RESID 49 (P): C 179.640 179.640 178.567 1.073 RESID 49 (P): CA 64.197 64.197 65.319 -1.122 RESID 49 (P): CB 31.621 31.621 32.302 -0.681 RESID 50 (Q): N 118.077 118.077 117.948 0.129 RESID 50 (Q): C 179.180 179.180 178.391 0.789 RESID 50 (Q): CA 58.537 58.537 58.332 0.205 RESID 50 (Q): CB 27.476 27.476 27.820 -0.344 RESID 50 (Q): H 8.305 8.305 8.098 0.207 RESID 51 (A): N 123.795 123.795 122.314 1.481 RESID 51 (A): CA 54.391 54.391 54.551 -0.160 RESID 51 (A): CB 17.209 17.209 18.186 -0.977 RESID 51 (A): H 7.550 7.550 8.633 -1.083 RESID 52 (A): N 119.621 119.621 121.789 -2.168 RESID 52 (A): C 179.710 179.710 179.383 0.327 RESID 52 (A): CA 55.181 55.181 55.207 -0.026 RESID 52 (A): CB 17.144 17.144 18.652 -1.508 RESID 52 (A): H 7.691 7.691 8.417 -0.726 RESID 53 (E): N 118.436 118.436 117.555 0.881 RESID 53 (E): CA 59.099 59.099 59.247 -0.148 RESID 53 (E): CB 28.648 28.648 29.005 -0.356 RESID 53 (E): H 7.900 7.900 7.869 0.031 RESID 56 (N): C 177.900 177.900 177.356 0.544 RESID 56 (N): CA 56.430 56.430 56.447 -0.017 RESID 56 (N): CB 37.807 37.807 38.447 -0.640 RESID 57 (K): N 119.673 119.673 120.435 -0.762 RESID 57 (K): C 176.070 176.070 178.865 -2.795 RESID 57 (K): CA 58.669 58.669 58.990 -0.321 RESID 57 (K): CB 36.161 36.161 32.078 4.083 RESID 57 (K): H 8.211 8.211 7.588 0.623 RESID 58 (L): N 122.397 122.397 121.818 0.579 RESID 58 (L): C 178.800 178.800 179.238 -0.438 RESID 58 (L): CA 58.170 58.170 57.719 0.451 RESID 58 (L): CB 42.060 42.060 41.150 0.910 RESID 58 (L): H 8.039 8.039 7.646 0.393 RESID 59 (I): N 118.483 118.483 119.425 -0.942 RESID 59 (I): CA 65.740 65.740 63.662 2.078 RESID 59 (I): CB 37.000 37.000 38.026 -1.026 RESID 59 (I): H 8.181 8.181 7.859 0.322 RESID 60 (E): N 121.209 121.209 120.922 0.287 RESID 60 (E): C 179.640 179.640 179.258 0.382 RESID 60 (E): CA 59.720 59.720 59.497 0.223 RESID 60 (E): CB 28.920 28.920 29.494 -0.574 RESID 60 (E): H 8.255 8.255 7.803 0.452 RESID 61 (G): N 109.751 109.751 106.767 2.984 RESID 61 (G): CA 48.050 48.050 46.755 1.295 RESID 61 (G): H 8.532 8.532 8.220 0.312 RESID 62 (Y): N 116.869 116.869 121.891 -5.022 RESID 62 (Y): C 175.430 175.430 178.481 -3.051 RESID 62 (Y): CA 61.560 61.560 61.450 0.110 RESID 62 (Y): CB 37.810 37.810 38.867 -1.057 RESID 62 (Y): H 8.153 8.153 7.767 0.386 RESID 63 (T): N 114.262 114.262 116.165 -1.903 RESID 63 (T): C 174.950 174.950 175.784 -0.834 RESID 63 (T): CA 64.850 64.850 65.088 -0.238 RESID 63 (T): CB 68.770 68.770 68.793 -0.023 RESID 63 (T): H 7.701 7.701 8.232 -0.531 RESID 64 (Y): N 116.321 116.321 122.916 -6.595 RESID 64 (Y): C 175.670 175.670 175.173 0.497 RESID 64 (Y): CA 57.155 57.155 57.415 -0.260 RESID 64 (Y): CB 39.320 39.320 38.708 0.612 RESID 64 (Y): H 8.111 8.111 7.818 0.293 RESID 65 (G): N 110.079 110.079 109.138 0.941 RESID 65 (G): C 174.440 174.440 174.707 -0.267 RESID 65 (G): CA 44.760 44.760 45.226 -0.466 RESID 65 (G): H 7.732 7.732 7.386 0.346 RESID 66 (E): N 121.587 121.587 126.206 -4.619 RESID 66 (E): H 8.646 8.646 8.249 0.397 RESID 68 (R): C 179.340 179.340 177.985 1.355 RESID 68 (R): CA 59.800 59.800 58.427 1.373 RESID 68 (R): CB 28.594 28.594 29.722 -1.128 RESID 69 (K): N 118.590 118.590 119.620 -1.030 RESID 69 (K): CA 58.040 58.040 59.418 -1.378 RESID 69 (K): CB 30.818 30.818 32.089 -1.271 RESID 69 (K): H 7.692 7.692 7.222 0.470 RESID 72 (D): C 179.930 179.930 178.803 1.127 RESID 72 (D): CA 57.089 57.089 57.701 -0.612 RESID 72 (D): CB 39.650 39.650 40.660 -1.010 RESID 73 (S): N 115.050 115.050 116.006 -0.956 RESID 73 (S): C 177.130 177.130 176.390 0.740 RESID 73 (S): CA 61.001 61.001 61.313 -0.312 RESID 73 (S): CB 62.783 62.783 62.730 0.053 RESID 73 (S): H 8.091 8.091 7.683 0.408 RESID 74 (A): N 122.962 122.962 124.790 -1.828 RESID 74 (A): CA 55.285 55.285 55.032 0.253 RESID 74 (A): CB 16.743 16.743 18.306 -1.563 RESID 74 (A): H 8.338 8.338 7.842 0.496 RESID 75 (L): C 179.350 179.350 179.131 0.219 RESID 75 (L): CA 58.076 58.076 57.218 0.859 RESID 75 (L): CB 39.847 39.847 40.903 -1.056 RESID 76 (S): N 113.256 113.256 114.313 -1.057 RESID 76 (S): CA 61.073 61.073 61.699 -0.626 RESID 76 (S): CB 62.322 62.322 62.763 -0.441 RESID 76 (S): H 7.978 7.978 7.877 0.101 RESID 77 (K): C 179.000 179.000 178.750 0.250 RESID 77 (K): CA 58.210 58.210 59.135 -0.925 RESID 77 (K): CB 31.230 31.230 32.242 -1.012 RESID 78 (I): N 119.678 119.678 120.007 -0.329 RESID 78 (I): C 179.980 179.980 177.783 2.197 RESID 78 (I): CA 66.039 66.039 64.069 1.970 RESID 78 (I): CB 37.350 37.350 37.052 0.298 RESID 78 (I): H 8.215 8.215 7.482 0.733 RESID 79 (E): N 118.412 118.412 120.590 -2.178 RESID 79 (E): C 180.107 180.107 178.887 1.220 RESID 79 (E): CA 59.195 59.195 60.004 -0.809 RESID 79 (E): CB 28.714 28.714 29.361 -0.647 RESID 79 (E): H 8.196 8.196 7.978 0.218 RESID 80 (K): N 119.743 119.743 119.572 0.171 RESID 80 (K): C 179.000 179.000 179.319 -0.319 RESID 80 (K): CA 59.195 59.195 59.368 -0.173 RESID 80 (K): CB 31.424 31.424 32.247 -0.823 RESID 80 (K): H 7.743 7.743 7.573 0.170 RESID 81 (L): N 119.713 119.713 121.506 -1.793 RESID 81 (L): C 179.110 179.110 179.020 0.090 RESID 81 (L): CA 58.113 58.113 57.431 0.682 RESID 81 (L): CB 40.550 40.550 41.305 -0.755 RESID 81 (L): H 8.196 8.196 7.595 0.601 RESID 82 (I): N 119.985 119.985 118.808 1.177 RESID 82 (I): C 178.100 178.100 177.974 0.126 RESID 82 (I): CA 65.810 65.810 65.381 0.429 RESID 82 (I): CB 36.672 36.672 37.558 -0.886 RESID 82 (I): H 8.345 8.345 7.752 0.593 RESID 83 (E): N 118.503 118.503 119.282 -0.779 RESID 83 (E): CA 59.100 59.100 59.206 -0.107 RESID 83 (E): CB 28.780 28.780 29.706 -0.926 RESID 83 (E): H 7.764 7.764 7.991 -0.227 RESID 87 (P): C 177.200 177.200 178.010 -0.810 RESID 87 (P): CA 63.800 63.800 64.413 -0.613 RESID 87 (P): CB 31.230 31.230 32.065 -0.835 RESID 88 (A): N 120.979 120.979 120.404 0.575 RESID 88 (A): C 179.750 179.750 177.578 2.172 RESID 88 (A): CA 52.588 52.588 53.231 -0.643 RESID 88 (A): CB 18.124 18.124 18.022 0.102 RESID 88 (A): H 8.054 8.054 8.252 -0.198 RESID 89 (R): N 118.479 118.479 121.006 -2.527 RESID 89 (R): CA 55.810 55.810 55.642 0.168 RESID 89 (R): CB 29.042 29.042 32.136 -3.094 RESID 89 (R): H 7.903 7.903 8.311 -0.408 RESID 105 (K): C 176.040 176.040 177.162 -1.122 RESID 105 (K): CA 56.102 56.102 56.869 -0.767 RESID 105 (K): CB 31.950 31.950 33.338 -1.388 RESID 106 (I): N 123.032 123.032 118.462 4.570 RESID 106 (I): C 175.260 175.260 175.372 -0.112 RESID 106 (I): CA 61.169 61.169 60.463 0.706 RESID 106 (I): CB 37.807 37.807 39.245 -1.438 RESID 106 (I): H 8.066 8.066 7.689 0.377 N HA C CA CB H RESID 3 (I): -1.624 ----- -0.317 0.052 -0.381 -0.194 RESID 4 (V): 3.385 ----- ----- -1.338 -0.196 0.001 RESID 9 (N): ----- ----- -0.642 -2.204 ----- ----- RESID 10 (K): 0.182 ----- -0.676 0.211 -1.611 0.208 RESID 11 (E): -0.960 ----- 0.212 -0.155 -1.170 0.407 RESID 12 (L): -2.664 ----- ----- -0.441 -1.044 0.142 RESID 13 (L): ----- ----- -0.946 -0.501 -0.409 ----- RESID 14 (L): -2.822 ----- 0.198 -0.288 -1.891 0.321 RESID 15 (K): -0.753 ----- -0.008 -0.763 -1.187 -0.037 RESID 16 (K): -0.860 ----- ----- -1.445 ----- -0.031 RESID 17 (I): 1.595 ----- -0.133 0.475 -1.255 0.216 RESID 18 (D): -0.347 ----- 1.064 0.201 -1.405 0.552 RESID 19 (S): -0.071 ----- 0.484 -0.082 ----- 0.264 RESID 20 (L): 1.016 ----- 1.220 -1.166 -2.197 0.398 RESID 21 (I): 5.075 ----- ----- 1.276 -0.023 0.783 RESID 22 (E): ----- ----- -2.831 -0.149 -0.447 ----- RESID 23 (A): -1.466 ----- ----- -0.212 -1.048 -0.442 RESID 24 (I): ----- ----- 1.042 -0.267 -1.333 ----- RESID 25 (K): 0.683 ----- 0.120 1.386 -0.602 0.983 RESID 26 (K): 0.443 ----- ----- 0.868 -0.465 0.460 RESID 28 (I): ----- ----- 0.644 2.874 -0.833 ----- RESID 29 (A): -2.029 ----- 1.209 -0.606 -0.838 0.112 RESID 30 (E): 0.257 ----- 0.956 -0.195 -0.852 -0.092 RESID 31 (F): -0.387 ----- 1.964 -1.680 0.832 0.974 RESID 32 (D): 0.923 ----- 0.867 0.523 -1.249 0.341 RESID 33 (V): 0.085 ----- ----- -0.742 -1.276 -0.113 RESID 34 (V): ----- ----- 1.185 -0.560 -0.559 ----- RESID 35 (K): -1.017 ----- -0.179 1.310 -1.235 0.714 RESID 36 (E): -0.458 ----- 0.912 0.431 -1.051 0.001 RESID 37 (S): 0.942 ----- 0.103 -0.874 -0.677 0.014 RESID 38 (V): 4.008 ----- 0.989 0.645 -0.758 0.380 RESID 39 (N): 0.784 ----- ----- 0.243 -0.463 0.562 RESID 41 (L): ----- ----- -0.155 -0.150 -0.315 ----- RESID 42 (S): -1.779 ----- ----- -0.455 -0.349 0.058 RESID 43 (E): ----- ----- -0.179 -0.762 -0.559 ----- RESID 44 (K): 3.175 ----- -0.542 0.068 -0.433 0.331 RESID 45 (A): -2.629 ----- -2.390 -1.131 -0.920 0.508 RESID 46 (K): -1.203 ----- 0.379 0.667 -0.162 -0.411 RESID 47 (T): -8.649 ----- -0.516 -2.329 1.388 0.061 RESID 48 (D): 0.928 ----- ----- -0.151 -1.452 0.353 RESID 49 (P): ----- ----- 1.073 -1.122 -0.681 ----- RESID 50 (Q): 0.129 ----- 0.789 0.205 -0.344 0.207 RESID 51 (A): 1.481 ----- ----- -0.160 -0.977 -1.083 RESID 52 (A): -2.168 ----- 0.327 -0.026 -1.508 -0.726 RESID 53 (E): 0.881 ----- ----- -0.148 -0.356 0.031 RESID 56 (N): ----- ----- 0.544 -0.017 -0.640 ----- RESID 57 (K): -0.762 ----- -2.795 -0.321 4.083 0.623 RESID 58 (L): 0.579 ----- -0.438 0.451 0.910 0.393 RESID 59 (I): -0.942 ----- ----- 2.078 -1.026 0.322 RESID 60 (E): 0.287 ----- 0.382 0.223 -0.574 0.452 RESID 61 (G): 2.984 ----- ----- 1.295 ----- 0.312 RESID 62 (Y): -5.022 ----- -3.051 0.110 -1.057 0.386 RESID 63 (T): -1.903 ----- -0.834 -0.238 -0.023 -0.531 RESID 64 (Y): -6.595 ----- 0.497 -0.260 0.612 0.293 RESID 65 (G): 0.941 ----- -0.267 -0.466 ----- 0.346 RESID 66 (E): -4.619 ----- ----- ----- ----- 0.397 RESID 68 (R): ----- ----- 1.355 1.373 -1.128 ----- RESID 69 (K): -1.030 ----- ----- -1.378 -1.271 0.470 RESID 72 (D): ----- ----- 1.127 -0.612 -1.010 ----- RESID 73 (S): -0.956 ----- 0.740 -0.312 0.053 0.408 RESID 74 (A): -1.828 ----- ----- 0.253 -1.563 0.496 RESID 75 (L): ----- ----- 0.219 0.859 -1.056 ----- RESID 76 (S): -1.057 ----- ----- -0.626 -0.441 0.101 RESID 77 (K): ----- ----- 0.250 -0.925 -1.012 ----- RESID 78 (I): -0.329 ----- 2.197 1.970 0.298 0.733 RESID 79 (E): -2.178 ----- 1.220 -0.809 -0.647 0.218 RESID 80 (K): 0.171 ----- -0.319 -0.173 -0.823 0.170 RESID 81 (L): -1.793 ----- 0.090 0.682 -0.755 0.601 RESID 82 (I): 1.177 ----- 0.126 0.429 -0.886 0.593 RESID 83 (E): -0.779 ----- ----- -0.107 -0.926 -0.227 RESID 87 (P): ----- ----- -0.810 -0.613 -0.835 ----- RESID 88 (A): 0.575 ----- 2.172 -0.643 0.102 -0.198 RESID 89 (R): -2.527 ----- ----- 0.168 -3.094 -0.408 RESID 105 (K): ----- ----- -1.122 -0.767 -1.388 ----- RESID 106 (I): 4.570 ----- -0.112 0.706 -1.438 0.377 DATA CS_STAT_INFO N RMS: 2.408 ppm Count: 59 Average Difference: 0.457 +/- 2.385 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.110 ppm Count: 56 Average Difference: -0.120 +/- 1.113 ppm DATA CS_STAT_INFO CA RMS: 0.919 ppm Count: 75 Average Difference: 0.104 +/- 0.919 ppm DATA CS_STAT_INFO CB RMS: 1.271 ppm Count: 70 Average Difference: 0.614 +/- 1.122 ppm DATA CS_STAT_INFO HN RMS: 0.442 ppm Count: 59 Average Difference: -0.213 +/- 0.391 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (S): C 175.116 175.116 175.832 -0.716 RESID 2 (S): CA 58.724 58.724 60.093 -1.369 RESID 2 (S): CB 68.486 68.486 63.276 5.210 RESID 3 (I): N 121.831 121.831 122.716 -0.885 RESID 3 (I): C 177.161 177.161 176.932 0.229 RESID 3 (I): CA 63.327 63.327 63.484 -0.157 RESID 3 (I): CB 37.515 37.515 37.949 -0.434 RESID 3 (I): H 7.879 7.879 7.894 -0.015 RESID 4 (V): N 121.833 121.833 118.379 3.454 RESID 4 (V): CA 63.551 63.551 65.688 -2.137 RESID 4 (V): CB 31.312 31.312 31.908 -0.596 RESID 4 (V): H 7.865 7.865 7.453 0.412 RESID 9 (N): C 176.669 176.669 177.284 -0.615 RESID 9 (N): CA 54.193 54.193 56.342 -2.149 RESID 10 (K): N 120.745 120.745 120.308 0.437 RESID 10 (K): C 178.083 178.083 178.886 -0.803 RESID 10 (K): CA 59.382 59.382 59.066 0.316 RESID 10 (K): CB 30.722 30.722 32.336 -1.614 RESID 10 (K): H 8.283 8.283 8.075 0.208 RESID 11 (E): N 118.409 118.409 119.310 -0.901 RESID 11 (E): C 178.993 178.993 178.583 0.410 RESID 11 (E): CA 59.182 59.182 59.041 0.141 RESID 11 (E): CB 28.648 28.648 29.815 -1.167 RESID 11 (E): H 8.194 8.194 7.728 0.466 RESID 12 (L): N 119.122 119.122 121.606 -2.484 RESID 12 (L): CA 57.650 57.650 58.222 -0.572 RESID 12 (L): CB 40.880 40.880 41.915 -1.035 RESID 12 (L): H 7.911 7.911 7.707 0.204 RESID 13 (L): C 178.370 178.370 178.786 -0.416 RESID 13 (L): CA 57.221 57.221 58.058 -0.837 RESID 13 (L): CB 41.098 41.098 40.945 0.153 RESID 14 (L): N 117.947 117.947 121.443 -3.496 RESID 14 (L): C 178.800 178.800 178.620 0.180 RESID 14 (L): CA 58.142 58.142 58.339 -0.197 RESID 14 (L): CB 39.913 39.913 41.737 -1.824 RESID 14 (L): H 8.182 8.182 7.477 0.705 RESID 15 (K): N 117.826 117.826 118.486 -0.660 RESID 15 (K): C 178.890 178.890 179.080 -0.190 RESID 15 (K): CA 59.034 59.034 59.748 -0.715 RESID 15 (K): CB 31.015 31.015 32.151 -1.136 RESID 15 (K): H 8.016 8.016 8.097 -0.081 RESID 16 (K): N 119.743 119.743 120.061 -0.318 RESID 16 (K): CA 58.395 58.395 58.769 -0.374 RESID 16 (K): H 7.743 7.743 7.759 -0.016 RESID 17 (I): N 120.972 120.972 119.492 1.480 RESID 17 (I): C 177.354 177.354 177.424 -0.070 RESID 17 (I): CA 65.323 65.323 64.907 0.416 RESID 17 (I): CB 36.470 36.470 37.762 -1.292 RESID 17 (I): H 8.197 8.197 7.845 0.352 RESID 18 (D): N 120.128 120.128 120.793 -0.665 RESID 18 (D): C 179.507 179.507 178.734 0.773 RESID 18 (D): CA 57.800 57.800 57.812 -0.012 RESID 18 (D): CB 39.368 39.368 40.956 -1.588 RESID 18 (D): H 8.528 8.528 7.770 0.758 RESID 19 (S): N 115.707 115.707 115.194 0.513 RESID 19 (S): C 176.851 176.851 176.592 0.259 RESID 19 (S): CA 61.650 61.650 61.108 0.541 RESID 19 (S): H 8.034 8.034 7.902 0.132 RESID 20 (L): N 124.274 124.274 123.591 0.683 RESID 20 (L): C 179.036 179.036 178.073 0.963 RESID 20 (L): CA 57.250 57.250 58.337 -1.087 RESID 20 (L): CB 39.828 39.828 42.020 -2.192 RESID 20 (L): H 7.673 7.673 7.422 0.251 RESID 21 (I): N 119.928 119.928 114.446 5.482 RESID 21 (I): CA 65.880 65.880 64.650 1.230 RESID 21 (I): CB 37.130 37.130 37.086 0.044 RESID 21 (I): H 8.234 8.234 7.670 0.564 RESID 22 (E): C 176.187 176.187 178.992 -2.805 RESID 22 (E): CA 59.220 59.220 59.432 -0.212 RESID 22 (E): CB 28.710 28.710 29.237 -0.527 RESID 23 (A): N 120.687 120.687 122.551 -1.864 RESID 23 (A): CA 54.776 54.776 55.073 -0.297 RESID 23 (A): CB 17.269 17.269 18.335 -1.066 RESID 23 (A): H 7.552 7.552 7.904 -0.352 RESID 24 (I): C 178.800 178.800 177.889 0.911 RESID 24 (I): CA 64.460 64.460 65.486 -1.026 RESID 24 (I): CB 36.228 36.228 37.879 -1.651 RESID 25 (K): N 120.633 120.633 119.457 1.176 RESID 25 (K): C 178.897 178.897 179.064 -0.167 RESID 25 (K): CA 60.480 60.480 58.861 1.619 RESID 25 (K): CB 31.340 31.340 32.024 -0.684 RESID 25 (K): H 8.624 8.624 7.932 0.692 RESID 26 (K): N 119.711 119.711 120.027 -0.316 RESID 26 (K): CA 59.290 59.290 58.533 0.757 RESID 26 (K): CB 31.410 31.410 32.060 -0.650 RESID 26 (K): H 7.744 7.744 7.634 0.110 RESID 28 (I): C 177.780 177.780 176.982 0.798 RESID 28 (I): CA 66.300 66.300 63.689 2.611 RESID 28 (I): CB 36.820 36.820 37.715 -0.895 RESID 29 (A): N 120.160 120.160 122.909 -2.749 RESID 29 (A): C 181.050 181.050 179.934 1.116 RESID 29 (A): CA 54.758 54.758 54.896 -0.138 RESID 29 (A): CB 17.138 17.138 18.358 -1.220 RESID 29 (A): H 7.549 7.549 7.455 0.094 RESID 30 (E): N 118.889 118.889 118.808 0.081 RESID 30 (E): C 179.960 179.960 179.106 0.854 RESID 30 (E): CA 58.376 58.376 58.618 -0.242 RESID 30 (E): CB 28.056 28.056 28.885 -0.829 RESID 30 (E): H 7.949 7.949 8.169 -0.220 RESID 31 (F): N 118.579 118.579 119.393 -0.814 RESID 31 (F): C 180.110 180.110 177.716 2.394 RESID 31 (F): CA 58.076 58.076 61.691 -3.615 RESID 31 (F): CB 38.857 38.857 38.588 0.269 RESID 31 (F): H 8.446 8.446 8.097 0.349 RESID 32 (D): N 120.756 120.756 119.068 1.688 RESID 32 (D): C 179.529 179.529 178.718 0.811 RESID 32 (D): CA 58.110 58.110 57.119 0.991 RESID 32 (D): CB 39.697 39.697 40.205 -0.508 RESID 32 (D): H 8.145 8.145 7.960 0.185 RESID 33 (V): N 120.860 120.860 121.165 -0.305 RESID 33 (V): CA 65.870 65.870 66.718 -0.848 RESID 33 (V): CB 30.620 30.620 31.899 -1.279 RESID 33 (V): H 7.382 7.382 7.492 -0.110 RESID 34 (V): C 178.790 178.790 177.523 1.267 RESID 34 (V): CA 66.630 66.630 67.110 -0.480 RESID 34 (V): CB 30.700 30.700 31.153 -0.453 RESID 35 (K): N 118.960 118.960 119.918 -0.958 RESID 35 (K): C 178.650 178.650 179.039 -0.389 RESID 35 (K): CA 61.270 61.270 59.734 1.536 RESID 35 (K): CB 31.029 31.029 32.026 -0.997 RESID 35 (K): H 8.503 8.503 7.711 0.792 RESID 36 (E): N 118.266 118.266 118.738 -0.472 RESID 36 (E): C 179.507 179.507 179.142 0.365 RESID 36 (E): CA 59.297 59.297 58.690 0.607 RESID 36 (E): CB 28.319 28.319 29.283 -0.964 RESID 36 (E): H 7.635 7.635 7.634 0.001 RESID 37 (S): N 116.774 116.774 115.769 1.005 RESID 37 (S): C 177.020 177.020 176.914 0.106 RESID 37 (S): CA 61.270 61.270 62.041 -0.770 RESID 37 (S): CB 62.454 62.454 63.112 -0.658 RESID 37 (S): H 8.315 8.315 8.141 0.174 RESID 38 (V): N 122.756 122.756 119.330 3.426 RESID 38 (V): C 178.115 178.115 177.196 0.919 RESID 38 (V): CA 66.460 66.460 65.431 1.029 RESID 38 (V): CB 30.358 30.358 30.566 -0.208 RESID 38 (V): H 8.513 8.513 8.249 0.264 RESID 39 (N): N 119.801 119.801 120.017 -0.216 RESID 39 (N): CA 56.730 56.730 56.534 0.196 RESID 39 (N): CB 37.790 37.790 38.161 -0.371 RESID 39 (N): H 8.074 8.074 7.609 0.465 RESID 41 (L): C 178.720 178.720 178.678 0.042 RESID 41 (L): CA 57.747 57.747 57.950 -0.203 RESID 41 (L): CB 41.620 41.620 41.899 -0.279 RESID 42 (S): N 112.233 112.233 114.501 -2.268 RESID 42 (S): CA 61.270 61.270 62.498 -1.228 RESID 42 (S): CB 62.388 62.388 62.600 -0.212 RESID 42 (S): H 8.288 8.288 8.087 0.201 RESID 43 (E): C 178.560 178.560 177.833 0.727 RESID 43 (E): CA 58.076 58.076 58.797 -0.721 RESID 43 (E): CB 28.790 28.790 29.297 -0.507 RESID 44 (K): N 120.772 120.772 117.504 3.268 RESID 44 (K): C 178.560 178.560 178.886 -0.326 RESID 44 (K): CA 58.405 58.405 58.054 0.351 RESID 44 (K): CB 31.819 31.819 32.293 -0.474 RESID 44 (K): H 8.146 8.146 7.532 0.614 RESID 45 (A): N 119.546 119.546 121.857 -2.311 RESID 45 (A): C 177.160 177.160 179.674 -2.514 RESID 45 (A): CA 53.536 53.536 54.645 -1.109 RESID 45 (A): CB 17.604 17.604 18.044 -0.440 RESID 45 (A): H 8.461 8.461 8.350 0.111 RESID 46 (K): N 115.143 115.143 119.027 -3.884 RESID 46 (K): C 177.940 177.940 177.761 0.179 RESID 46 (K): CA 59.064 59.064 58.276 0.788 RESID 46 (K): CB 32.214 32.214 32.167 0.047 RESID 46 (K): H 7.254 7.254 7.759 -0.505 RESID 47 (T): N 103.581 103.581 112.705 -9.124 RESID 47 (T): C 173.800 173.800 174.283 -0.483 RESID 47 (T): CA 61.038 61.038 63.291 -2.253 RESID 47 (T): CB 70.514 70.514 69.451 1.062 RESID 47 (T): H 7.385 7.385 7.512 -0.127 RESID 48 (D): N 122.666 122.666 121.954 0.712 RESID 48 (D): CA 50.418 50.418 50.572 -0.154 RESID 48 (D): CB 42.328 42.328 43.827 -1.499 RESID 48 (D): H 8.008 8.008 7.560 0.448 RESID 49 (P): C 179.640 179.640 178.683 0.957 RESID 49 (P): CA 64.197 64.197 65.325 -1.128 RESID 49 (P): CB 31.621 31.621 32.394 -0.773 RESID 50 (Q): N 118.077 118.077 118.584 -0.507 RESID 50 (Q): C 179.180 179.180 178.472 0.708 RESID 50 (Q): CA 58.537 58.537 58.686 -0.149 RESID 50 (Q): CB 27.476 27.476 27.796 -0.320 RESID 50 (Q): H 8.305 8.305 8.163 0.142 RESID 51 (A): N 123.795 123.795 122.011 1.784 RESID 51 (A): CA 54.391 54.391 54.562 -0.171 RESID 51 (A): CB 17.209 17.209 18.121 -0.912 RESID 51 (A): H 7.550 7.550 8.698 -1.148 RESID 52 (A): N 119.621 119.621 121.907 -2.286 RESID 52 (A): C 179.710 179.710 179.263 0.447 RESID 52 (A): CA 55.181 55.181 55.069 0.112 RESID 52 (A): CB 17.144 17.144 18.233 -1.089 RESID 52 (A): H 7.691 7.691 8.282 -0.591 RESID 53 (E): N 118.436 118.436 118.563 -0.127 RESID 53 (E): CA 59.099 59.099 58.961 0.138 RESID 53 (E): CB 28.648 28.648 29.145 -0.497 RESID 53 (E): H 7.900 7.900 8.102 -0.202 RESID 56 (N): C 177.900 177.900 177.554 0.346 RESID 56 (N): CA 56.430 56.430 56.460 -0.030 RESID 56 (N): CB 37.807 37.807 38.539 -0.732 RESID 57 (K): N 119.673 119.673 120.161 -0.488 RESID 57 (K): C 176.070 176.070 179.003 -2.933 RESID 57 (K): CA 58.669 58.669 58.845 -0.176 RESID 57 (K): CB 36.161 36.161 32.192 3.969 RESID 57 (K): H 8.211 8.211 7.895 0.316 RESID 58 (L): N 122.397 122.397 122.004 0.393 RESID 58 (L): C 178.800 178.800 179.050 -0.250 RESID 58 (L): CA 58.170 58.170 57.950 0.220 RESID 58 (L): CB 42.060 42.060 41.388 0.672 RESID 58 (L): H 8.039 8.039 7.829 0.210 RESID 59 (I): N 118.483 118.483 118.971 -0.488 RESID 59 (I): CA 65.740 65.740 63.773 1.967 RESID 59 (I): CB 37.000 37.000 38.095 -1.095 RESID 59 (I): H 8.181 8.181 7.827 0.354 RESID 60 (E): N 121.209 121.209 120.503 0.706 RESID 60 (E): C 179.640 179.640 179.034 0.606 RESID 60 (E): CA 59.720 59.720 59.247 0.473 RESID 60 (E): CB 28.920 28.920 29.547 -0.627 RESID 60 (E): H 8.255 8.255 7.654 0.601 RESID 61 (G): N 109.751 109.751 106.575 3.176 RESID 61 (G): CA 48.050 48.050 46.629 1.421 RESID 61 (G): H 8.532 8.532 8.111 0.421 RESID 62 (Y): N 116.869 116.869 121.118 -4.249 RESID 62 (Y): C 175.430 175.430 178.250 -2.820 RESID 62 (Y): CA 61.560 61.560 60.862 0.698 RESID 62 (Y): CB 37.810 37.810 38.886 -1.076 RESID 62 (Y): H 8.153 8.153 7.407 0.746 RESID 63 (T): N 114.262 114.262 116.540 -2.278 RESID 63 (T): C 174.950 174.950 174.848 0.102 RESID 63 (T): CA 64.850 64.850 66.113 -1.263 RESID 63 (T): CB 68.770 68.770 68.402 0.368 RESID 63 (T): H 7.701 7.701 7.850 -0.149 RESID 64 (Y): N 116.321 116.321 118.656 -2.335 RESID 64 (Y): C 175.670 175.670 175.360 0.310 RESID 64 (Y): CA 57.155 57.155 56.242 0.913 RESID 64 (Y): CB 39.320 39.320 37.910 1.410 RESID 64 (Y): H 8.111 8.111 7.351 0.760 RESID 65 (G): N 110.079 110.079 109.195 0.884 RESID 65 (G): C 174.440 174.440 174.378 0.062 RESID 65 (G): CA 44.760 44.760 44.708 0.052 RESID 65 (G): H 7.732 7.732 7.414 0.318 RESID 66 (E): N 121.587 121.587 125.821 -4.234 RESID 66 (E): H 8.646 8.646 8.479 0.167 RESID 68 (R): C 179.340 179.340 178.432 0.908 RESID 68 (R): CA 59.800 59.800 59.164 0.636 RESID 68 (R): CB 28.594 28.594 29.813 -1.219 RESID 69 (K): N 118.590 118.590 119.092 -0.502 RESID 69 (K): CA 58.040 58.040 59.237 -1.197 RESID 69 (K): CB 30.818 30.818 31.980 -1.162 RESID 69 (K): H 7.692 7.692 7.186 0.506 RESID 72 (D): C 179.930 179.930 178.658 1.272 RESID 72 (D): CA 57.089 57.089 57.350 -0.261 RESID 72 (D): CB 39.650 39.650 40.749 -1.099 RESID 73 (S): N 115.050 115.050 115.744 -0.694 RESID 73 (S): C 177.130 177.130 176.140 0.990 RESID 73 (S): CA 61.001 61.001 61.357 -0.356 RESID 73 (S): CB 62.783 62.783 62.995 -0.212 RESID 73 (S): H 8.091 8.091 8.072 0.019 RESID 74 (A): N 122.962 122.962 124.599 -1.637 RESID 74 (A): CA 55.285 55.285 55.108 0.177 RESID 74 (A): CB 16.743 16.743 18.363 -1.620 RESID 74 (A): H 8.338 8.338 7.745 0.593 RESID 75 (L): C 179.350 179.350 178.743 0.607 RESID 75 (L): CA 58.076 58.076 57.548 0.528 RESID 75 (L): CB 39.847 39.847 41.087 -1.240 RESID 76 (S): N 113.256 113.256 115.003 -1.747 RESID 76 (S): CA 61.073 61.073 61.964 -0.890 RESID 76 (S): CB 62.322 62.322 62.506 -0.184 RESID 76 (S): H 7.978 7.978 7.709 0.269 RESID 77 (K): C 179.000 179.000 178.869 0.131 RESID 77 (K): CA 58.210 58.210 59.571 -1.361 RESID 77 (K): CB 31.230 31.230 32.328 -1.099 RESID 78 (I): N 119.678 119.678 118.722 0.956 RESID 78 (I): C 179.980 179.980 178.269 1.711 RESID 78 (I): CA 66.039 66.039 63.988 2.051 RESID 78 (I): CB 37.350 37.350 36.880 0.470 RESID 78 (I): H 8.215 8.215 7.214 1.001 RESID 79 (E): N 118.412 118.412 120.587 -2.175 RESID 79 (E): C 180.107 180.107 178.900 1.207 RESID 79 (E): CA 59.195 59.195 59.585 -0.390 RESID 79 (E): CB 28.714 28.714 29.213 -0.499 RESID 79 (E): H 8.196 8.196 7.895 0.301 RESID 80 (K): N 119.743 119.743 119.328 0.415 RESID 80 (K): C 179.000 179.000 178.996 0.004 RESID 80 (K): CA 59.195 59.195 59.130 0.065 RESID 80 (K): CB 31.424 31.424 32.255 -0.831 RESID 80 (K): H 7.743 7.743 7.667 0.076 RESID 81 (L): N 119.713 119.713 121.644 -1.931 RESID 81 (L): C 179.110 179.110 179.027 0.083 RESID 81 (L): CA 58.113 58.113 57.634 0.479 RESID 81 (L): CB 40.550 40.550 41.535 -0.985 RESID 81 (L): H 8.196 8.196 7.518 0.678 RESID 82 (I): N 119.985 119.985 118.424 1.561 RESID 82 (I): C 178.100 178.100 178.225 -0.125 RESID 82 (I): CA 65.810 65.810 65.456 0.354 RESID 82 (I): CB 36.672 36.672 37.462 -0.790 RESID 82 (I): H 8.345 8.345 7.994 0.351 RESID 83 (E): N 118.503 118.503 120.363 -1.860 RESID 83 (E): CA 59.100 59.100 59.292 -0.192 RESID 83 (E): CB 28.780 28.780 29.328 -0.548 RESID 83 (E): H 7.764 7.764 8.197 -0.433 RESID 87 (P): C 177.200 177.200 176.502 0.698 RESID 87 (P): CA 63.800 63.800 63.873 -0.073 RESID 87 (P): CB 31.230 31.230 31.909 -0.679 RESID 88 (A): N 120.979 120.979 119.690 1.289 RESID 88 (A): C 179.750 179.750 176.901 2.849 RESID 88 (A): CA 52.588 52.588 52.374 0.214 RESID 88 (A): CB 18.124 18.124 17.864 0.260 RESID 88 (A): H 8.054 8.054 8.004 0.050 RESID 89 (R): N 118.479 118.479 120.890 -2.411 RESID 89 (R): CA 55.810 55.810 55.668 0.142 RESID 89 (R): CB 29.042 29.042 30.369 -1.327 RESID 89 (R): H 7.903 7.903 8.342 -0.439 RESID 105 (K): C 176.040 176.040 175.263 0.777 RESID 105 (K): CA 56.102 56.102 56.041 0.061 RESID 105 (K): CB 31.950 31.950 32.873 -0.923 RESID 106 (I): N 123.032 123.032 120.630 2.402 RESID 106 (I): C 175.260 175.260 173.905 1.355 RESID 106 (I): CA 61.169 61.169 60.231 0.938 RESID 106 (I): CB 37.807 37.807 40.808 -3.001 RESID 106 (I): H 8.066 8.066 7.482 0.584 N HA C CA CB H RESID 3 (I): -0.885 ----- 0.229 -0.157 -0.434 -0.015 RESID 4 (V): 3.454 ----- ----- -2.137 -0.596 0.412 RESID 9 (N): ----- ----- -0.615 -2.149 ----- ----- RESID 10 (K): 0.437 ----- -0.803 0.316 -1.614 0.208 RESID 11 (E): -0.901 ----- 0.410 0.141 -1.167 0.466 RESID 12 (L): -2.484 ----- ----- -0.572 -1.035 0.204 RESID 13 (L): ----- ----- -0.416 -0.837 0.153 ----- RESID 14 (L): -3.496 ----- 0.180 -0.197 -1.824 0.705 RESID 15 (K): -0.660 ----- -0.190 -0.715 -1.136 -0.081 RESID 16 (K): -0.318 ----- ----- -0.374 ----- -0.016 RESID 17 (I): 1.480 ----- -0.070 0.416 -1.292 0.352 RESID 18 (D): -0.665 ----- 0.773 -0.012 -1.588 0.758 RESID 19 (S): 0.513 ----- 0.259 0.541 ----- 0.132 RESID 20 (L): 0.683 ----- 0.963 -1.087 -2.192 0.251 RESID 21 (I): 5.482 ----- ----- 1.230 0.044 0.564 RESID 22 (E): ----- ----- -2.805 -0.212 -0.527 ----- RESID 23 (A): -1.864 ----- ----- -0.297 -1.066 -0.352 RESID 24 (I): ----- ----- 0.911 -1.026 -1.651 ----- RESID 25 (K): 1.176 ----- -0.167 1.619 -0.684 0.692 RESID 26 (K): -0.316 ----- ----- 0.757 -0.650 0.110 RESID 28 (I): ----- ----- 0.798 2.611 -0.895 ----- RESID 29 (A): -2.749 ----- 1.116 -0.138 -1.220 0.094 RESID 30 (E): 0.081 ----- 0.854 -0.242 -0.829 -0.220 RESID 31 (F): -0.814 ----- 2.394 -3.615 0.269 0.349 RESID 32 (D): 1.688 ----- 0.811 0.991 -0.508 0.185 RESID 33 (V): -0.305 ----- ----- -0.848 -1.279 -0.110 RESID 34 (V): ----- ----- 1.267 -0.480 -0.453 ----- RESID 35 (K): -0.958 ----- -0.389 1.536 -0.997 0.792 RESID 36 (E): -0.472 ----- 0.365 0.607 -0.964 0.001 RESID 37 (S): 1.005 ----- 0.106 -0.770 -0.658 0.174 RESID 38 (V): 3.426 ----- 0.919 1.029 -0.208 0.264 RESID 39 (N): -0.216 ----- ----- 0.196 -0.371 0.465 RESID 41 (L): ----- ----- 0.042 -0.203 -0.279 ----- RESID 42 (S): -2.268 ----- ----- -1.228 -0.212 0.201 RESID 43 (E): ----- ----- 0.727 -0.721 -0.507 ----- RESID 44 (K): 3.268 ----- -0.326 0.351 -0.474 0.614 RESID 45 (A): -2.311 ----- -2.514 -1.109 -0.440 0.111 RESID 46 (K): -3.884 ----- 0.179 0.788 0.047 -0.505 RESID 47 (T): -9.124 ----- -0.483 -2.253 1.062 -0.127 RESID 48 (D): 0.712 ----- ----- -0.154 -1.499 0.448 RESID 49 (P): ----- ----- 0.957 -1.128 -0.773 ----- RESID 50 (Q): -0.507 ----- 0.708 -0.149 -0.320 0.142 RESID 51 (A): 1.784 ----- ----- -0.171 -0.912 -1.148 RESID 52 (A): -2.286 ----- 0.447 0.112 -1.089 -0.591 RESID 53 (E): -0.127 ----- ----- 0.138 -0.497 -0.202 RESID 56 (N): ----- ----- 0.346 -0.030 -0.732 ----- RESID 57 (K): -0.488 ----- -2.933 -0.176 3.969 0.316 RESID 58 (L): 0.393 ----- -0.250 0.220 0.672 0.210 RESID 59 (I): -0.488 ----- ----- 1.967 -1.095 0.354 RESID 60 (E): 0.706 ----- 0.606 0.473 -0.627 0.601 RESID 61 (G): 3.176 ----- ----- 1.421 ----- 0.421 RESID 62 (Y): -4.249 ----- -2.820 0.698 -1.076 0.746 RESID 63 (T): -2.278 ----- 0.102 -1.263 0.368 -0.149 RESID 64 (Y): -2.335 ----- 0.310 0.913 1.410 0.760 RESID 65 (G): 0.884 ----- 0.062 0.052 ----- 0.318 RESID 66 (E): -4.234 ----- ----- ----- ----- 0.167 RESID 68 (R): ----- ----- 0.908 0.636 -1.219 ----- RESID 69 (K): -0.502 ----- ----- -1.197 -1.162 0.506 RESID 72 (D): ----- ----- 1.272 -0.261 -1.099 ----- RESID 73 (S): -0.694 ----- 0.990 -0.356 -0.212 0.019 RESID 74 (A): -1.637 ----- ----- 0.177 -1.620 0.593 RESID 75 (L): ----- ----- 0.607 0.528 -1.240 ----- RESID 76 (S): -1.747 ----- ----- -0.890 -0.184 0.269 RESID 77 (K): ----- ----- 0.131 -1.361 -1.099 ----- RESID 78 (I): 0.956 ----- 1.711 2.051 0.470 1.001 RESID 79 (E): -2.175 ----- 1.207 -0.390 -0.499 0.301 RESID 80 (K): 0.415 ----- 0.004 0.065 -0.831 0.076 RESID 81 (L): -1.931 ----- 0.083 0.479 -0.985 0.678 RESID 82 (I): 1.561 ----- -0.125 0.354 -0.790 0.351 RESID 83 (E): -1.860 ----- ----- -0.192 -0.548 -0.433 RESID 87 (P): ----- ----- 0.698 -0.073 -0.679 ----- RESID 88 (A): 1.289 ----- 2.849 0.214 0.260 0.050 RESID 89 (R): -2.411 ----- ----- 0.142 -1.327 -0.439 RESID 105 (K): ----- ----- 0.777 0.061 -0.923 ----- RESID 106 (I): 2.402 ----- 1.355 0.938 -3.001 0.584 DATA CS_STAT_INFO N RMS: 2.324 ppm Count: 59 Average Difference: 0.469 +/- 2.295 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.113 ppm Count: 56 Average Difference: -0.247 +/- 1.095 ppm DATA CS_STAT_INFO CA RMS: 1.014 ppm Count: 75 Average Difference: 0.077 +/- 1.018 ppm DATA CS_STAT_INFO CB RMS: 1.268 ppm Count: 70 Average Difference: 0.569 +/- 1.141 ppm DATA CS_STAT_INFO HN RMS: 0.445 ppm Count: 59 Average Difference: -0.214 +/- 0.393 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (S): C 175.116 175.116 175.931 -0.815 RESID 2 (S): CA 58.724 58.724 60.106 -1.382 RESID 2 (S): CB 68.486 68.486 63.668 4.818 RESID 3 (I): N 121.831 121.831 123.566 -1.735 RESID 3 (I): C 177.161 177.161 177.725 -0.564 RESID 3 (I): CA 63.327 63.327 62.663 0.664 RESID 3 (I): CB 37.515 37.515 37.686 -0.171 RESID 3 (I): H 7.879 7.879 8.012 -0.133 RESID 4 (V): N 121.833 121.833 119.444 2.389 RESID 4 (V): CA 63.551 63.551 65.096 -1.545 RESID 4 (V): CB 31.312 31.312 31.453 -0.141 RESID 4 (V): H 7.865 7.865 8.139 -0.274 RESID 9 (N): C 176.669 176.669 177.067 -0.398 RESID 9 (N): CA 54.193 54.193 56.165 -1.972 RESID 10 (K): N 120.745 120.745 120.868 -0.123 RESID 10 (K): C 178.083 178.083 178.769 -0.686 RESID 10 (K): CA 59.382 59.382 59.453 -0.071 RESID 10 (K): CB 30.722 30.722 32.312 -1.590 RESID 10 (K): H 8.283 8.283 7.882 0.401 RESID 11 (E): N 118.409 118.409 119.078 -0.669 RESID 11 (E): C 178.993 178.993 178.662 0.331 RESID 11 (E): CA 59.182 59.182 59.042 0.140 RESID 11 (E): CB 28.648 28.648 29.863 -1.215 RESID 11 (E): H 8.194 8.194 7.705 0.489 RESID 12 (L): N 119.122 119.122 121.450 -2.328 RESID 12 (L): CA 57.650 57.650 58.132 -0.481 RESID 12 (L): CB 40.880 40.880 41.947 -1.067 RESID 12 (L): H 7.911 7.911 7.599 0.312 RESID 13 (L): C 178.370 178.370 178.660 -0.290 RESID 13 (L): CA 57.221 57.221 58.170 -0.949 RESID 13 (L): CB 41.098 41.098 41.409 -0.311 RESID 14 (L): N 117.947 117.947 120.697 -2.750 RESID 14 (L): C 178.800 178.800 178.711 0.089 RESID 14 (L): CA 58.142 58.142 57.971 0.171 RESID 14 (L): CB 39.913 39.913 41.682 -1.769 RESID 14 (L): H 8.182 8.182 7.478 0.704 RESID 15 (K): N 117.826 117.826 118.854 -1.028 RESID 15 (K): C 178.890 178.890 179.070 -0.180 RESID 15 (K): CA 59.034 59.034 59.739 -0.704 RESID 15 (K): CB 31.015 31.015 32.201 -1.186 RESID 15 (K): H 8.016 8.016 8.241 -0.225 RESID 16 (K): N 119.743 119.743 119.644 0.099 RESID 16 (K): CA 58.395 58.395 58.581 -0.186 RESID 16 (K): H 7.743 7.743 7.596 0.147 RESID 17 (I): N 120.972 120.972 119.123 1.849 RESID 17 (I): C 177.354 177.354 177.529 -0.175 RESID 17 (I): CA 65.323 65.323 64.847 0.476 RESID 17 (I): CB 36.470 36.470 37.626 -1.156 RESID 17 (I): H 8.197 8.197 7.716 0.481 RESID 18 (D): N 120.128 120.128 120.375 -0.247 RESID 18 (D): C 179.507 179.507 178.498 1.009 RESID 18 (D): CA 57.800 57.800 57.488 0.312 RESID 18 (D): CB 39.368 39.368 40.862 -1.494 RESID 18 (D): H 8.528 8.528 7.772 0.756 RESID 19 (S): N 115.707 115.707 115.536 0.171 RESID 19 (S): C 176.851 176.851 176.514 0.337 RESID 19 (S): CA 61.650 61.650 60.881 0.769 RESID 19 (S): H 8.034 8.034 7.686 0.348 RESID 20 (L): N 124.274 124.274 123.531 0.743 RESID 20 (L): C 179.036 179.036 178.116 0.920 RESID 20 (L): CA 57.250 57.250 58.492 -1.242 RESID 20 (L): CB 39.828 39.828 41.944 -2.116 RESID 20 (L): H 7.673 7.673 7.316 0.357 RESID 21 (I): N 119.928 119.928 115.050 4.878 RESID 21 (I): CA 65.880 65.880 64.895 0.985 RESID 21 (I): CB 37.130 37.130 37.291 -0.161 RESID 21 (I): H 8.234 8.234 7.475 0.759 RESID 22 (E): C 176.187 176.187 178.948 -2.761 RESID 22 (E): CA 59.220 59.220 59.442 -0.222 RESID 22 (E): CB 28.710 28.710 29.286 -0.576 RESID 23 (A): N 120.687 120.687 122.622 -1.935 RESID 23 (A): CA 54.776 54.776 55.113 -0.337 RESID 23 (A): CB 17.269 17.269 18.433 -1.164 RESID 23 (A): H 7.552 7.552 8.348 -0.796 RESID 24 (I): C 178.800 178.800 177.758 1.042 RESID 24 (I): CA 64.460 64.460 64.736 -0.276 RESID 24 (I): CB 36.228 36.228 37.778 -1.550 RESID 25 (K): N 120.633 120.633 120.291 0.342 RESID 25 (K): C 178.897 178.897 178.973 -0.076 RESID 25 (K): CA 60.480 60.480 59.023 1.458 RESID 25 (K): CB 31.340 31.340 31.989 -0.649 RESID 25 (K): H 8.624 8.624 7.941 0.683 RESID 26 (K): N 119.711 119.711 118.863 0.848 RESID 26 (K): CA 59.290 59.290 59.130 0.160 RESID 26 (K): CB 31.410 31.410 32.147 -0.737 RESID 26 (K): H 7.744 7.744 8.031 -0.287 RESID 28 (I): C 177.780 177.780 177.280 0.500 RESID 28 (I): CA 66.300 66.300 64.703 1.597 RESID 28 (I): CB 36.820 36.820 38.075 -1.255 RESID 29 (A): N 120.160 120.160 122.390 -2.230 RESID 29 (A): C 181.050 181.050 179.668 1.382 RESID 29 (A): CA 54.758 54.758 55.381 -0.623 RESID 29 (A): CB 17.138 17.138 18.009 -0.871 RESID 29 (A): H 7.549 7.549 7.582 -0.033 RESID 30 (E): N 118.889 118.889 119.058 -0.169 RESID 30 (E): C 179.960 179.960 179.045 0.915 RESID 30 (E): CA 58.376 58.376 58.938 -0.562 RESID 30 (E): CB 28.056 28.056 29.124 -1.068 RESID 30 (E): H 7.949 7.949 8.231 -0.282 RESID 31 (F): N 118.579 118.579 118.303 0.276 RESID 31 (F): C 180.110 180.110 178.234 1.876 RESID 31 (F): CA 58.076 58.076 61.264 -3.188 RESID 31 (F): CB 38.857 38.857 38.302 0.555 RESID 31 (F): H 8.446 8.446 7.977 0.469 RESID 32 (D): N 120.756 120.756 119.490 1.266 RESID 32 (D): C 179.529 179.529 178.512 1.017 RESID 32 (D): CA 58.110 58.110 57.546 0.564 RESID 32 (D): CB 39.697 39.697 40.781 -1.084 RESID 32 (D): H 8.145 8.145 7.648 0.497 RESID 33 (V): N 120.860 120.860 120.616 0.244 RESID 33 (V): CA 65.870 65.870 66.887 -1.017 RESID 33 (V): CB 30.620 30.620 31.831 -1.211 RESID 33 (V): H 7.382 7.382 7.620 -0.238 RESID 34 (V): C 178.790 178.790 177.778 1.012 RESID 34 (V): CA 66.630 66.630 67.288 -0.658 RESID 34 (V): CB 30.700 30.700 31.254 -0.554 RESID 35 (K): N 118.960 118.960 120.232 -1.272 RESID 35 (K): C 178.650 178.650 179.016 -0.366 RESID 35 (K): CA 61.270 61.270 59.854 1.416 RESID 35 (K): CB 31.029 31.029 32.134 -1.105 RESID 35 (K): H 8.503 8.503 7.714 0.789 RESID 36 (E): N 118.266 118.266 118.727 -0.461 RESID 36 (E): C 179.507 179.507 178.889 0.618 RESID 36 (E): CA 59.297 59.297 58.445 0.852 RESID 36 (E): CB 28.319 28.319 29.352 -1.033 RESID 36 (E): H 7.635 7.635 7.794 -0.159 RESID 37 (S): N 116.774 116.774 115.864 0.910 RESID 37 (S): C 177.020 177.020 176.940 0.080 RESID 37 (S): CA 61.270 61.270 62.171 -0.901 RESID 37 (S): CB 62.454 62.454 63.151 -0.697 RESID 37 (S): H 8.315 8.315 8.530 -0.215 RESID 38 (V): N 122.756 122.756 118.799 3.957 RESID 38 (V): C 178.115 178.115 177.196 0.919 RESID 38 (V): CA 66.460 66.460 65.412 1.048 RESID 38 (V): CB 30.358 30.358 30.989 -0.631 RESID 38 (V): H 8.513 8.513 8.133 0.380 RESID 39 (N): N 119.801 119.801 119.198 0.603 RESID 39 (N): CA 56.730 56.730 56.465 0.265 RESID 39 (N): CB 37.790 37.790 38.220 -0.430 RESID 39 (N): H 8.074 8.074 7.533 0.541 RESID 41 (L): C 178.720 178.720 178.601 0.119 RESID 41 (L): CA 57.747 57.747 57.879 -0.132 RESID 41 (L): CB 41.620 41.620 42.070 -0.450 RESID 42 (S): N 112.233 112.233 113.964 -1.731 RESID 42 (S): CA 61.270 61.270 61.884 -0.614 RESID 42 (S): CB 62.388 62.388 63.033 -0.645 RESID 42 (S): H 8.288 8.288 8.130 0.158 RESID 43 (E): C 178.560 178.560 178.844 -0.284 RESID 43 (E): CA 58.076 58.076 58.585 -0.509 RESID 43 (E): CB 28.790 28.790 29.264 -0.474 RESID 44 (K): N 120.772 120.772 118.648 2.124 RESID 44 (K): C 178.560 178.560 178.786 -0.226 RESID 44 (K): CA 58.405 58.405 58.103 0.302 RESID 44 (K): CB 31.819 31.819 32.311 -0.492 RESID 44 (K): H 8.146 8.146 7.882 0.264 RESID 45 (A): N 119.546 119.546 120.661 -1.115 RESID 45 (A): C 177.160 177.160 179.567 -2.407 RESID 45 (A): CA 53.536 53.536 54.130 -0.594 RESID 45 (A): CB 17.604 17.604 18.288 -0.684 RESID 45 (A): H 8.461 8.461 8.157 0.304 RESID 46 (K): N 115.143 115.143 116.861 -1.718 RESID 46 (K): C 177.940 177.940 177.779 0.161 RESID 46 (K): CA 59.064 59.064 57.464 1.600 RESID 46 (K): CB 32.214 32.214 31.930 0.284 RESID 46 (K): H 7.254 7.254 7.553 -0.299 RESID 47 (T): N 103.581 103.581 109.600 -6.019 RESID 47 (T): C 173.800 173.800 174.742 -0.942 RESID 47 (T): CA 61.038 61.038 62.075 -1.037 RESID 47 (T): CB 70.514 70.514 69.152 1.362 RESID 47 (T): H 7.385 7.385 7.427 -0.042 RESID 48 (D): N 122.666 122.666 121.945 0.721 RESID 48 (D): CA 50.418 50.418 51.159 -0.741 RESID 48 (D): CB 42.328 42.328 43.561 -1.233 RESID 48 (D): H 8.008 8.008 7.603 0.405 RESID 49 (P): C 179.640 179.640 178.457 1.183 RESID 49 (P): CA 64.197 64.197 65.526 -1.329 RESID 49 (P): CB 31.621 31.621 32.286 -0.665 RESID 50 (Q): N 118.077 118.077 117.782 0.295 RESID 50 (Q): C 179.180 179.180 178.318 0.862 RESID 50 (Q): CA 58.537 58.537 58.719 -0.183 RESID 50 (Q): CB 27.476 27.476 27.710 -0.234 RESID 50 (Q): H 8.305 8.305 8.613 -0.308 RESID 51 (A): N 123.795 123.795 122.185 1.610 RESID 51 (A): CA 54.391 54.391 54.786 -0.395 RESID 51 (A): CB 17.209 17.209 18.155 -0.946 RESID 51 (A): H 7.550 7.550 8.830 -1.280 RESID 52 (A): N 119.621 119.621 120.253 -0.632 RESID 52 (A): C 179.710 179.710 179.336 0.374 RESID 52 (A): CA 55.181 55.181 54.846 0.335 RESID 52 (A): CB 17.144 17.144 18.402 -1.258 RESID 52 (A): H 7.691 7.691 8.572 -0.881 RESID 53 (E): N 118.436 118.436 118.070 0.366 RESID 53 (E): CA 59.099 59.099 58.390 0.709 RESID 53 (E): CB 28.648 28.648 29.388 -0.740 RESID 53 (E): H 7.900 7.900 7.802 0.098 RESID 56 (N): C 177.900 177.900 177.150 0.750 RESID 56 (N): CA 56.430 56.430 56.336 0.094 RESID 56 (N): CB 37.807 37.807 38.425 -0.618 RESID 57 (K): N 119.673 119.673 119.373 0.300 RESID 57 (K): C 176.070 176.070 178.808 -2.738 RESID 57 (K): CA 58.669 58.669 58.965 -0.296 RESID 57 (K): CB 36.161 36.161 32.138 4.023 RESID 57 (K): H 8.211 8.211 7.495 0.716 RESID 58 (L): N 122.397 122.397 121.619 0.778 RESID 58 (L): C 178.800 178.800 179.413 -0.613 RESID 58 (L): CA 58.170 58.170 57.907 0.263 RESID 58 (L): CB 42.060 42.060 41.355 0.705 RESID 58 (L): H 8.039 8.039 7.522 0.517 RESID 59 (I): N 118.483 118.483 119.617 -1.134 RESID 59 (I): CA 65.740 65.740 63.830 1.910 RESID 59 (I): CB 37.000 37.000 38.005 -1.004 RESID 59 (I): H 8.181 8.181 8.334 -0.153 RESID 60 (E): N 121.209 121.209 120.698 0.511 RESID 60 (E): C 179.640 179.640 179.746 -0.106 RESID 60 (E): CA 59.720 59.720 59.566 0.154 RESID 60 (E): CB 28.920 28.920 29.454 -0.534 RESID 60 (E): H 8.255 8.255 7.888 0.367 RESID 61 (G): N 109.751 109.751 107.370 2.381 RESID 61 (G): CA 48.050 48.050 46.569 1.481 RESID 61 (G): H 8.532 8.532 8.059 0.473 RESID 62 (Y): N 116.869 116.869 120.686 -3.817 RESID 62 (Y): C 175.430 175.430 178.886 -3.456 RESID 62 (Y): CA 61.560 61.560 61.696 -0.136 RESID 62 (Y): CB 37.810 37.810 38.698 -0.888 RESID 62 (Y): H 8.153 8.153 7.756 0.397 RESID 63 (T): N 114.262 114.262 115.747 -1.485 RESID 63 (T): C 174.950 174.950 175.609 -0.659 RESID 63 (T): CA 64.850 64.850 65.353 -0.503 RESID 63 (T): CB 68.770 68.770 68.659 0.111 RESID 63 (T): H 7.701 7.701 7.975 -0.274 RESID 64 (Y): N 116.321 116.321 120.245 -3.924 RESID 64 (Y): C 175.670 175.670 176.074 -0.404 RESID 64 (Y): CA 57.155 57.155 57.764 -0.609 RESID 64 (Y): CB 39.320 39.320 38.186 1.134 RESID 64 (Y): H 8.111 8.111 7.514 0.597 RESID 65 (G): N 110.079 110.079 109.380 0.699 RESID 65 (G): C 174.440 174.440 174.567 -0.127 RESID 65 (G): CA 44.760 44.760 45.086 -0.326 RESID 65 (G): H 7.732 7.732 7.909 -0.177 RESID 66 (E): N 121.587 121.587 124.595 -3.008 RESID 66 (E): H 8.646 8.646 8.213 0.433 RESID 68 (R): C 179.340 179.340 178.251 1.089 RESID 68 (R): CA 59.800 59.800 58.513 1.287 RESID 68 (R): CB 28.594 28.594 30.260 -1.666 RESID 69 (K): N 118.590 118.590 119.407 -0.817 RESID 69 (K): CA 58.040 58.040 59.044 -1.004 RESID 69 (K): CB 30.818 30.818 32.199 -1.381 RESID 69 (K): H 7.692 7.692 7.266 0.426 RESID 72 (D): C 179.930 179.930 178.570 1.360 RESID 72 (D): CA 57.089 57.089 57.552 -0.463 RESID 72 (D): CB 39.650 39.650 40.858 -1.208 RESID 73 (S): N 115.050 115.050 114.857 0.193 RESID 73 (S): C 177.130 177.130 176.008 1.122 RESID 73 (S): CA 61.001 61.001 60.673 0.328 RESID 73 (S): CB 62.783 62.783 62.696 0.087 RESID 73 (S): H 8.091 8.091 7.801 0.290 RESID 74 (A): N 122.962 122.962 125.404 -2.442 RESID 74 (A): CA 55.285 55.285 55.002 0.283 RESID 74 (A): CB 16.743 16.743 18.252 -1.509 RESID 74 (A): H 8.338 8.338 7.618 0.720 RESID 75 (L): C 179.350 179.350 178.872 0.478 RESID 75 (L): CA 58.076 58.076 57.456 0.620 RESID 75 (L): CB 39.847 39.847 41.144 -1.296 RESID 76 (S): N 113.256 113.256 114.747 -1.491 RESID 76 (S): CA 61.073 61.073 61.591 -0.518 RESID 76 (S): CB 62.322 62.322 62.838 -0.516 RESID 76 (S): H 7.978 7.978 7.680 0.298 RESID 77 (K): C 179.000 179.000 178.430 0.570 RESID 77 (K): CA 58.210 58.210 59.393 -1.183 RESID 77 (K): CB 31.230 31.230 32.266 -1.036 RESID 78 (I): N 119.678 119.678 119.354 0.324 RESID 78 (I): C 179.980 179.980 178.000 1.980 RESID 78 (I): CA 66.039 66.039 63.940 2.099 RESID 78 (I): CB 37.350 37.350 36.745 0.605 RESID 78 (I): H 8.215 8.215 7.247 0.968 RESID 79 (E): N 118.412 118.412 120.709 -2.297 RESID 79 (E): C 180.107 180.107 178.872 1.235 RESID 79 (E): CA 59.195 59.195 60.104 -0.909 RESID 79 (E): CB 28.714 28.714 29.376 -0.662 RESID 79 (E): H 8.196 8.196 7.776 0.420 RESID 80 (K): N 119.743 119.743 118.839 0.904 RESID 80 (K): C 179.000 179.000 178.940 0.060 RESID 80 (K): CA 59.195 59.195 59.527 -0.332 RESID 80 (K): CB 31.424 31.424 31.981 -0.557 RESID 80 (K): H 7.743 7.743 7.450 0.293 RESID 81 (L): N 119.713 119.713 120.284 -0.571 RESID 81 (L): C 179.110 179.110 179.393 -0.283 RESID 81 (L): CA 58.113 58.113 57.577 0.536 RESID 81 (L): CB 40.550 40.550 41.194 -0.644 RESID 81 (L): H 8.196 8.196 7.380 0.816 RESID 82 (I): N 119.985 119.985 119.039 0.946 RESID 82 (I): C 178.100 178.100 178.019 0.081 RESID 82 (I): CA 65.810 65.810 65.773 0.037 RESID 82 (I): CB 36.672 36.672 37.384 -0.712 RESID 82 (I): H 8.345 8.345 7.866 0.479 RESID 83 (E): N 118.503 118.503 119.497 -0.994 RESID 83 (E): CA 59.100 59.100 58.889 0.211 RESID 83 (E): CB 28.780 28.780 29.742 -0.962 RESID 83 (E): H 7.764 7.764 7.923 -0.159 RESID 87 (P): C 177.200 177.200 178.169 -0.969 RESID 87 (P): CA 63.800 63.800 64.389 -0.589 RESID 87 (P): CB 31.230 31.230 32.010 -0.780 RESID 88 (A): N 120.979 120.979 120.182 0.797 RESID 88 (A): C 179.750 179.750 179.378 0.372 RESID 88 (A): CA 52.588 52.588 53.896 -1.308 RESID 88 (A): CB 18.124 18.124 17.340 0.784 RESID 88 (A): H 8.054 8.054 8.475 -0.421 RESID 89 (R): N 118.479 118.479 123.202 -4.723 RESID 89 (R): CA 55.810 55.810 54.263 1.547 RESID 89 (R): CB 29.042 29.042 28.904 0.139 RESID 89 (R): H 7.903 7.903 8.128 -0.225 RESID 105 (K): C 176.040 176.040 176.536 -0.496 RESID 105 (K): CA 56.102 56.102 56.505 -0.403 RESID 105 (K): CB 31.950 31.950 30.985 0.965 RESID 106 (I): N 123.032 123.032 119.689 3.343 RESID 106 (I): C 175.260 175.260 175.780 -0.520 RESID 106 (I): CA 61.169 61.169 61.700 -0.531 RESID 106 (I): CB 37.807 37.807 38.532 -0.726 RESID 106 (I): H 8.066 8.066 8.092 -0.026 N HA C CA CB H RESID 3 (I): -1.735 ----- -0.564 0.664 -0.171 -0.133 RESID 4 (V): 2.389 ----- ----- -1.545 -0.141 -0.274 RESID 9 (N): ----- ----- -0.398 -1.972 ----- ----- RESID 10 (K): -0.123 ----- -0.686 -0.071 -1.590 0.401 RESID 11 (E): -0.669 ----- 0.331 0.140 -1.215 0.489 RESID 12 (L): -2.328 ----- ----- -0.481 -1.067 0.312 RESID 13 (L): ----- ----- -0.290 -0.949 -0.311 ----- RESID 14 (L): -2.750 ----- 0.089 0.171 -1.769 0.704 RESID 15 (K): -1.028 ----- -0.180 -0.704 -1.186 -0.225 RESID 16 (K): 0.099 ----- ----- -0.186 ----- 0.147 RESID 17 (I): 1.849 ----- -0.175 0.476 -1.156 0.481 RESID 18 (D): -0.247 ----- 1.009 0.312 -1.494 0.756 RESID 19 (S): 0.171 ----- 0.337 0.769 ----- 0.348 RESID 20 (L): 0.743 ----- 0.920 -1.242 -2.116 0.357 RESID 21 (I): 4.878 ----- ----- 0.985 -0.161 0.759 RESID 22 (E): ----- ----- -2.761 -0.222 -0.576 ----- RESID 23 (A): -1.935 ----- ----- -0.337 -1.164 -0.796 RESID 24 (I): ----- ----- 1.042 -0.276 -1.550 ----- RESID 25 (K): 0.342 ----- -0.076 1.458 -0.649 0.683 RESID 26 (K): 0.848 ----- ----- 0.160 -0.737 -0.287 RESID 28 (I): ----- ----- 0.500 1.597 -1.255 ----- RESID 29 (A): -2.230 ----- 1.382 -0.623 -0.871 -0.033 RESID 30 (E): -0.169 ----- 0.915 -0.562 -1.068 -0.282 RESID 31 (F): 0.276 ----- 1.876 -3.188 0.555 0.469 RESID 32 (D): 1.266 ----- 1.017 0.564 -1.084 0.497 RESID 33 (V): 0.244 ----- ----- -1.017 -1.211 -0.238 RESID 34 (V): ----- ----- 1.012 -0.658 -0.554 ----- RESID 35 (K): -1.272 ----- -0.366 1.416 -1.105 0.789 RESID 36 (E): -0.461 ----- 0.618 0.852 -1.033 -0.159 RESID 37 (S): 0.910 ----- 0.080 -0.901 -0.697 -0.215 RESID 38 (V): 3.957 ----- 0.919 1.048 -0.631 0.380 RESID 39 (N): 0.603 ----- ----- 0.265 -0.430 0.541 RESID 41 (L): ----- ----- 0.119 -0.132 -0.450 ----- RESID 42 (S): -1.731 ----- ----- -0.614 -0.645 0.158 RESID 43 (E): ----- ----- -0.284 -0.509 -0.474 ----- RESID 44 (K): 2.124 ----- -0.226 0.302 -0.492 0.264 RESID 45 (A): -1.115 ----- -2.407 -0.594 -0.684 0.304 RESID 46 (K): -1.718 ----- 0.161 1.600 0.284 -0.299 RESID 47 (T): -6.019 ----- -0.942 -1.037 1.362 -0.042 RESID 48 (D): 0.721 ----- ----- -0.741 -1.233 0.405 RESID 49 (P): ----- ----- 1.183 -1.329 -0.665 ----- RESID 50 (Q): 0.295 ----- 0.862 -0.183 -0.234 -0.308 RESID 51 (A): 1.610 ----- ----- -0.395 -0.946 -1.280 RESID 52 (A): -0.632 ----- 0.374 0.335 -1.258 -0.881 RESID 53 (E): 0.366 ----- ----- 0.709 -0.740 0.098 RESID 56 (N): ----- ----- 0.750 0.094 -0.618 ----- RESID 57 (K): 0.300 ----- -2.738 -0.296 4.023 0.716 RESID 58 (L): 0.778 ----- -0.613 0.263 0.705 0.517 RESID 59 (I): -1.134 ----- ----- 1.910 -1.004 -0.153 RESID 60 (E): 0.511 ----- -0.106 0.154 -0.534 0.367 RESID 61 (G): 2.381 ----- ----- 1.481 ----- 0.473 RESID 62 (Y): -3.817 ----- -3.456 -0.136 -0.888 0.397 RESID 63 (T): -1.485 ----- -0.659 -0.503 0.111 -0.274 RESID 64 (Y): -3.924 ----- -0.404 -0.609 1.134 0.597 RESID 65 (G): 0.699 ----- -0.127 -0.326 ----- -0.177 RESID 66 (E): -3.008 ----- ----- ----- ----- 0.433 RESID 68 (R): ----- ----- 1.089 1.287 -1.666 ----- RESID 69 (K): -0.817 ----- ----- -1.004 -1.381 0.426 RESID 72 (D): ----- ----- 1.360 -0.463 -1.208 ----- RESID 73 (S): 0.193 ----- 1.122 0.328 0.087 0.290 RESID 74 (A): -2.442 ----- ----- 0.283 -1.509 0.720 RESID 75 (L): ----- ----- 0.478 0.620 -1.296 ----- RESID 76 (S): -1.491 ----- ----- -0.518 -0.516 0.298 RESID 77 (K): ----- ----- 0.570 -1.183 -1.036 ----- RESID 78 (I): 0.324 ----- 1.980 2.099 0.605 0.968 RESID 79 (E): -2.297 ----- 1.235 -0.909 -0.662 0.420 RESID 80 (K): 0.904 ----- 0.060 -0.332 -0.557 0.293 RESID 81 (L): -0.571 ----- -0.283 0.536 -0.644 0.816 RESID 82 (I): 0.946 ----- 0.081 0.037 -0.712 0.479 RESID 83 (E): -0.994 ----- ----- 0.211 -0.962 -0.159 RESID 87 (P): ----- ----- -0.969 -0.589 -0.780 ----- RESID 88 (A): 0.797 ----- 0.372 -1.308 0.784 -0.421 RESID 89 (R): -4.723 ----- ----- 1.547 0.139 -0.225 RESID 105 (K): ----- ----- -0.496 -0.403 0.965 ----- RESID 106 (I): 3.343 ----- -0.520 -0.531 -0.726 -0.026 DATA CS_STAT_INFO N RMS: 1.991 ppm Count: 59 Average Difference: 0.305 +/- 1.984 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.074 ppm Count: 56 Average Difference: -0.059 +/- 1.082 ppm DATA CS_STAT_INFO CA RMS: 0.941 ppm Count: 75 Average Difference: 0.084 +/- 0.943 ppm DATA CS_STAT_INFO CB RMS: 1.209 ppm Count: 70 Average Difference: 0.513 +/- 1.103 ppm DATA CS_STAT_INFO HN RMS: 0.485 ppm Count: 59 Average Difference: -0.181 +/- 0.453 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (S): C 175.116 175.116 176.092 -0.976 RESID 2 (S): CA 58.724 58.724 60.400 -1.676 RESID 2 (S): CB 68.486 68.486 63.382 5.104 RESID 3 (I): N 121.831 121.831 123.046 -1.215 RESID 3 (I): C 177.161 177.161 177.493 -0.332 RESID 3 (I): CA 63.327 63.327 62.567 0.760 RESID 3 (I): CB 37.515 37.515 37.876 -0.360 RESID 3 (I): H 7.879 7.879 8.084 -0.205 RESID 4 (V): N 121.833 121.833 119.145 2.688 RESID 4 (V): CA 63.551 63.551 65.171 -1.620 RESID 4 (V): CB 31.312 31.312 31.610 -0.298 RESID 4 (V): H 7.865 7.865 7.744 0.121 RESID 9 (N): C 176.669 176.669 177.202 -0.533 RESID 9 (N): CA 54.193 54.193 56.352 -2.159 RESID 10 (K): N 120.745 120.745 120.544 0.201 RESID 10 (K): C 178.083 178.083 178.693 -0.610 RESID 10 (K): CA 59.382 59.382 58.867 0.515 RESID 10 (K): CB 30.722 30.722 32.135 -1.413 RESID 10 (K): H 8.283 8.283 7.900 0.383 RESID 11 (E): N 118.409 118.409 119.357 -0.948 RESID 11 (E): C 178.993 178.993 178.831 0.162 RESID 11 (E): CA 59.182 59.182 59.308 -0.126 RESID 11 (E): CB 28.648 28.648 29.726 -1.078 RESID 11 (E): H 8.194 8.194 7.779 0.415 RESID 12 (L): N 119.122 119.122 121.373 -2.251 RESID 12 (L): CA 57.650 57.650 58.140 -0.490 RESID 12 (L): CB 40.880 40.880 41.836 -0.956 RESID 12 (L): H 7.911 7.911 7.586 0.325 RESID 13 (L): C 178.370 178.370 179.052 -0.682 RESID 13 (L): CA 57.221 57.221 58.283 -1.062 RESID 13 (L): CB 41.098 41.098 40.740 0.358 RESID 14 (L): N 117.947 117.947 120.426 -2.479 RESID 14 (L): C 178.800 178.800 178.702 0.098 RESID 14 (L): CA 58.142 58.142 58.056 0.086 RESID 14 (L): CB 39.913 39.913 41.540 -1.627 RESID 14 (L): H 8.182 8.182 7.849 0.333 RESID 15 (K): N 117.826 117.826 119.404 -1.578 RESID 15 (K): C 178.890 178.890 178.779 0.111 RESID 15 (K): CA 59.034 59.034 59.662 -0.628 RESID 15 (K): CB 31.015 31.015 32.349 -1.334 RESID 15 (K): H 8.016 8.016 8.036 -0.020 RESID 16 (K): N 119.743 119.743 118.045 1.698 RESID 16 (K): CA 58.395 58.395 58.190 0.205 RESID 16 (K): H 7.743 7.743 7.878 -0.135 RESID 17 (I): N 120.972 120.972 120.189 0.783 RESID 17 (I): C 177.354 177.354 177.516 -0.162 RESID 17 (I): CA 65.323 65.323 65.426 -0.103 RESID 17 (I): CB 36.470 36.470 37.817 -1.347 RESID 17 (I): H 8.197 8.197 8.082 0.115 RESID 18 (D): N 120.128 120.128 119.647 0.481 RESID 18 (D): C 179.507 179.507 178.529 0.978 RESID 18 (D): CA 57.800 57.800 57.451 0.349 RESID 18 (D): CB 39.368 39.368 40.814 -1.446 RESID 18 (D): H 8.528 8.528 7.887 0.641 RESID 19 (S): N 115.707 115.707 115.040 0.667 RESID 19 (S): C 176.851 176.851 176.340 0.511 RESID 19 (S): CA 61.650 61.650 61.444 0.206 RESID 19 (S): H 8.034 8.034 7.761 0.273 RESID 20 (L): N 124.274 124.274 122.026 2.248 RESID 20 (L): C 179.036 179.036 177.891 1.145 RESID 20 (L): CA 57.250 57.250 58.063 -0.813 RESID 20 (L): CB 39.828 39.828 41.548 -1.720 RESID 20 (L): H 7.673 7.673 7.167 0.506 RESID 21 (I): N 119.928 119.928 116.173 3.755 RESID 21 (I): CA 65.880 65.880 64.768 1.112 RESID 21 (I): CB 37.130 37.130 37.112 0.018 RESID 21 (I): H 8.234 8.234 7.529 0.705 RESID 22 (E): C 176.187 176.187 178.654 -2.467 RESID 22 (E): CA 59.220 59.220 59.492 -0.272 RESID 22 (E): CB 28.710 28.710 29.738 -1.028 RESID 23 (A): N 120.687 120.687 122.678 -1.991 RESID 23 (A): CA 54.776 54.776 55.098 -0.322 RESID 23 (A): CB 17.269 17.269 18.296 -1.027 RESID 23 (A): H 7.552 7.552 8.100 -0.548 RESID 24 (I): C 178.800 178.800 177.798 1.002 RESID 24 (I): CA 64.460 64.460 65.352 -0.892 RESID 24 (I): CB 36.228 36.228 37.849 -1.621 RESID 25 (K): N 120.633 120.633 119.687 0.946 RESID 25 (K): C 178.897 178.897 178.993 -0.096 RESID 25 (K): CA 60.480 60.480 59.127 1.353 RESID 25 (K): CB 31.340 31.340 31.949 -0.609 RESID 25 (K): H 8.624 8.624 7.828 0.796 RESID 26 (K): N 119.711 119.711 119.486 0.225 RESID 26 (K): CA 59.290 59.290 58.430 0.860 RESID 26 (K): CB 31.410 31.410 32.009 -0.599 RESID 26 (K): H 7.744 7.744 7.486 0.258 RESID 28 (I): C 177.780 177.780 177.219 0.561 RESID 28 (I): CA 66.300 66.300 63.772 2.528 RESID 28 (I): CB 36.820 36.820 37.620 -0.800 RESID 29 (A): N 120.160 120.160 122.335 -2.175 RESID 29 (A): C 181.050 181.050 179.694 1.356 RESID 29 (A): CA 54.758 54.758 55.421 -0.663 RESID 29 (A): CB 17.138 17.138 17.991 -0.853 RESID 29 (A): H 7.549 7.549 7.494 0.055 RESID 30 (E): N 118.889 118.889 119.235 -0.346 RESID 30 (E): C 179.960 179.960 179.028 0.932 RESID 30 (E): CA 58.376 58.376 58.931 -0.555 RESID 30 (E): CB 28.056 28.056 29.016 -0.960 RESID 30 (E): H 7.949 7.949 8.129 -0.180 RESID 31 (F): N 118.579 118.579 118.839 -0.260 RESID 31 (F): C 180.110 180.110 178.191 1.919 RESID 31 (F): CA 58.076 58.076 62.205 -4.129 RESID 31 (F): CB 38.857 38.857 38.740 0.117 RESID 31 (F): H 8.446 8.446 7.935 0.511 RESID 32 (D): N 120.756 120.756 119.600 1.156 RESID 32 (D): C 179.529 179.529 178.629 0.900 RESID 32 (D): CA 58.110 58.110 57.597 0.513 RESID 32 (D): CB 39.697 39.697 40.866 -1.169 RESID 32 (D): H 8.145 8.145 7.813 0.332 RESID 33 (V): N 120.860 120.860 120.948 -0.088 RESID 33 (V): CA 65.870 65.870 66.532 -0.662 RESID 33 (V): CB 30.620 30.620 31.780 -1.161 RESID 33 (V): H 7.382 7.382 8.090 -0.708 RESID 34 (V): C 178.790 178.790 177.478 1.312 RESID 34 (V): CA 66.630 66.630 67.131 -0.501 RESID 34 (V): CB 30.700 30.700 31.073 -0.373 RESID 35 (K): N 118.960 118.960 120.185 -1.225 RESID 35 (K): C 178.650 178.650 178.924 -0.274 RESID 35 (K): CA 61.270 61.270 59.989 1.281 RESID 35 (K): CB 31.029 31.029 32.239 -1.210 RESID 35 (K): H 8.503 8.503 7.954 0.549 RESID 36 (E): N 118.266 118.266 118.409 -0.143 RESID 36 (E): C 179.507 179.507 178.915 0.592 RESID 36 (E): CA 59.297 59.297 58.658 0.639 RESID 36 (E): CB 28.319 28.319 29.383 -1.064 RESID 36 (E): H 7.635 7.635 7.805 -0.170 RESID 37 (S): N 116.774 116.774 115.784 0.990 RESID 37 (S): C 177.020 177.020 177.030 -0.010 RESID 37 (S): CA 61.270 61.270 62.169 -0.899 RESID 37 (S): CB 62.454 62.454 63.138 -0.684 RESID 37 (S): H 8.315 8.315 8.283 0.032 RESID 38 (V): N 122.756 122.756 118.466 4.290 RESID 38 (V): C 178.115 178.115 177.175 0.940 RESID 38 (V): CA 66.460 66.460 65.671 0.789 RESID 38 (V): CB 30.358 30.358 31.168 -0.809 RESID 38 (V): H 8.513 8.513 8.118 0.395 RESID 39 (N): N 119.801 119.801 119.330 0.471 RESID 39 (N): CA 56.730 56.730 56.526 0.204 RESID 39 (N): CB 37.790 37.790 38.364 -0.574 RESID 39 (N): H 8.074 8.074 7.584 0.490 RESID 41 (L): C 178.720 178.720 178.814 -0.094 RESID 41 (L): CA 57.747 57.747 58.086 -0.339 RESID 41 (L): CB 41.620 41.620 42.047 -0.427 RESID 42 (S): N 112.233 112.233 114.279 -2.046 RESID 42 (S): CA 61.270 61.270 62.170 -0.900 RESID 42 (S): CB 62.388 62.388 62.820 -0.432 RESID 42 (S): H 8.288 8.288 8.220 0.068 RESID 43 (E): C 178.560 178.560 178.417 0.143 RESID 43 (E): CA 58.076 58.076 59.125 -1.049 RESID 43 (E): CB 28.790 28.790 29.456 -0.666 RESID 44 (K): N 120.772 120.772 117.338 3.434 RESID 44 (K): C 178.560 178.560 178.882 -0.322 RESID 44 (K): CA 58.405 58.405 57.379 1.026 RESID 44 (K): CB 31.819 31.819 32.121 -0.302 RESID 44 (K): H 8.146 8.146 7.680 0.466 RESID 45 (A): N 119.546 119.546 122.547 -3.001 RESID 45 (A): C 177.160 177.160 179.190 -2.030 RESID 45 (A): CA 53.536 53.536 54.432 -0.896 RESID 45 (A): CB 17.604 17.604 18.254 -0.650 RESID 45 (A): H 8.461 8.461 7.895 0.566 RESID 46 (K): N 115.143 115.143 118.936 -3.793 RESID 46 (K): C 177.940 177.940 177.348 0.592 RESID 46 (K): CA 59.064 59.064 57.949 1.115 RESID 46 (K): CB 32.214 32.214 32.343 -0.129 RESID 46 (K): H 7.254 7.254 7.666 -0.412 RESID 47 (T): N 103.581 103.581 112.835 -9.254 RESID 47 (T): C 173.800 173.800 173.752 0.048 RESID 47 (T): CA 61.038 61.038 62.011 -0.973 RESID 47 (T): CB 70.514 70.514 69.025 1.488 RESID 47 (T): H 7.385 7.385 7.518 -0.133 RESID 48 (D): N 122.666 122.666 121.092 1.574 RESID 48 (D): CA 50.418 50.418 51.629 -1.211 RESID 48 (D): CB 42.328 42.328 43.551 -1.224 RESID 48 (D): H 8.008 8.008 7.546 0.462 RESID 49 (P): C 179.640 179.640 178.513 1.127 RESID 49 (P): CA 64.197 64.197 65.445 -1.248 RESID 49 (P): CB 31.621 31.621 32.421 -0.800 RESID 50 (Q): N 118.077 118.077 118.145 -0.068 RESID 50 (Q): C 179.180 179.180 178.337 0.843 RESID 50 (Q): CA 58.537 58.537 58.441 0.096 RESID 50 (Q): CB 27.476 27.476 27.723 -0.247 RESID 50 (Q): H 8.305 8.305 7.911 0.394 RESID 51 (A): N 123.795 123.795 122.363 1.432 RESID 51 (A): CA 54.391 54.391 54.801 -0.410 RESID 51 (A): CB 17.209 17.209 18.067 -0.858 RESID 51 (A): H 7.550 7.550 8.713 -1.163 RESID 52 (A): N 119.621 119.621 121.112 -1.491 RESID 52 (A): C 179.710 179.710 179.334 0.376 RESID 52 (A): CA 55.181 55.181 55.147 0.034 RESID 52 (A): CB 17.144 17.144 18.223 -1.079 RESID 52 (A): H 7.691 7.691 8.013 -0.322 RESID 53 (E): N 118.436 118.436 118.106 0.330 RESID 53 (E): CA 59.099 59.099 58.631 0.468 RESID 53 (E): CB 28.648 28.648 29.317 -0.668 RESID 53 (E): H 7.900 7.900 7.832 0.068 RESID 56 (N): C 177.900 177.900 177.341 0.559 RESID 56 (N): CA 56.430 56.430 56.615 -0.186 RESID 56 (N): CB 37.807 37.807 38.442 -0.635 RESID 57 (K): N 119.673 119.673 119.320 0.353 RESID 57 (K): C 176.070 176.070 178.832 -2.762 RESID 57 (K): CA 58.669 58.669 58.865 -0.196 RESID 57 (K): CB 36.161 36.161 32.145 4.016 RESID 57 (K): H 8.211 8.211 7.541 0.670 RESID 58 (L): N 122.397 122.397 121.625 0.772 RESID 58 (L): C 178.800 178.800 179.196 -0.396 RESID 58 (L): CA 58.170 58.170 57.872 0.298 RESID 58 (L): CB 42.060 42.060 41.186 0.874 RESID 58 (L): H 8.039 8.039 7.699 0.340 RESID 59 (I): N 118.483 118.483 119.398 -0.915 RESID 59 (I): CA 65.740 65.740 65.175 0.564 RESID 59 (I): CB 37.000 37.000 37.850 -0.850 RESID 59 (I): H 8.181 8.181 8.346 -0.165 RESID 60 (E): N 121.209 121.209 120.862 0.347 RESID 60 (E): C 179.640 179.640 179.126 0.514 RESID 60 (E): CA 59.720 59.720 59.857 -0.137 RESID 60 (E): CB 28.920 28.920 29.445 -0.525 RESID 60 (E): H 8.255 8.255 7.765 0.490 RESID 61 (G): N 109.751 109.751 107.130 2.621 RESID 61 (G): CA 48.050 48.050 47.103 0.947 RESID 61 (G): H 8.532 8.532 8.065 0.467 RESID 62 (Y): N 116.869 116.869 120.086 -3.217 RESID 62 (Y): C 175.430 175.430 179.227 -3.797 RESID 62 (Y): CA 61.560 61.560 59.732 1.828 RESID 62 (Y): CB 37.810 37.810 38.022 -0.211 RESID 62 (Y): H 8.153 8.153 7.558 0.595 RESID 63 (T): N 114.262 114.262 117.409 -3.147 RESID 63 (T): C 174.950 174.950 175.574 -0.624 RESID 63 (T): CA 64.850 64.850 65.793 -0.943 RESID 63 (T): CB 68.770 68.770 68.908 -0.138 RESID 63 (T): H 7.701 7.701 8.120 -0.419 RESID 64 (Y): N 116.321 116.321 119.217 -2.896 RESID 64 (Y): C 175.670 175.670 175.666 0.004 RESID 64 (Y): CA 57.155 57.155 57.551 -0.396 RESID 64 (Y): CB 39.320 39.320 37.826 1.494 RESID 64 (Y): H 8.111 8.111 8.015 0.096 RESID 65 (G): N 110.079 110.079 109.119 0.960 RESID 65 (G): C 174.440 174.440 174.933 -0.493 RESID 65 (G): CA 44.760 44.760 45.264 -0.504 RESID 65 (G): H 7.732 7.732 7.565 0.167 RESID 66 (E): N 121.587 121.587 125.882 -4.295 RESID 66 (E): H 8.646 8.646 8.155 0.491 RESID 68 (R): C 179.340 179.340 178.236 1.104 RESID 68 (R): CA 59.800 59.800 58.666 1.135 RESID 68 (R): CB 28.594 28.594 30.329 -1.736 RESID 69 (K): N 118.590 118.590 119.909 -1.319 RESID 69 (K): CA 58.040 58.040 59.366 -1.326 RESID 69 (K): CB 30.818 30.818 32.209 -1.391 RESID 69 (K): H 7.692 7.692 7.355 0.337 RESID 72 (D): C 179.930 179.930 178.558 1.372 RESID 72 (D): CA 57.089 57.089 57.410 -0.321 RESID 72 (D): CB 39.650 39.650 40.731 -1.081 RESID 73 (S): N 115.050 115.050 115.928 -0.878 RESID 73 (S): C 177.130 177.130 176.202 0.928 RESID 73 (S): CA 61.001 61.001 61.406 -0.405 RESID 73 (S): CB 62.783 62.783 62.947 -0.164 RESID 73 (S): H 8.091 8.091 8.138 -0.047 RESID 74 (A): N 122.962 122.962 124.444 -1.482 RESID 74 (A): CA 55.285 55.285 55.030 0.255 RESID 74 (A): CB 16.743 16.743 18.329 -1.586 RESID 74 (A): H 8.338 8.338 7.650 0.688 RESID 75 (L): C 179.350 179.350 178.639 0.711 RESID 75 (L): CA 58.076 58.076 57.518 0.558 RESID 75 (L): CB 39.847 39.847 41.170 -1.323 RESID 76 (S): N 113.256 113.256 115.105 -1.849 RESID 76 (S): CA 61.073 61.073 61.380 -0.307 RESID 76 (S): CB 62.322 62.322 62.498 -0.176 RESID 76 (S): H 7.978 7.978 7.747 0.231 RESID 77 (K): C 179.000 179.000 178.876 0.124 RESID 77 (K): CA 58.210 58.210 59.197 -0.987 RESID 77 (K): CB 31.230 31.230 32.315 -1.085 RESID 78 (I): N 119.678 119.678 119.358 0.320 RESID 78 (I): C 179.980 179.980 178.088 1.892 RESID 78 (I): CA 66.039 66.039 64.161 1.878 RESID 78 (I): CB 37.350 37.350 37.034 0.316 RESID 78 (I): H 8.215 8.215 7.491 0.724 RESID 79 (E): N 118.412 118.412 119.788 -1.376 RESID 79 (E): C 180.107 180.107 179.198 0.909 RESID 79 (E): CA 59.195 59.195 59.815 -0.620 RESID 79 (E): CB 28.714 28.714 29.065 -0.351 RESID 79 (E): H 8.196 8.196 7.914 0.282 RESID 80 (K): N 119.743 119.743 119.530 0.213 RESID 80 (K): C 179.000 179.000 178.867 0.133 RESID 80 (K): CA 59.195 59.195 59.508 -0.313 RESID 80 (K): CB 31.424 31.424 32.275 -0.851 RESID 80 (K): H 7.743 7.743 7.420 0.323 RESID 81 (L): N 119.713 119.713 121.613 -1.900 RESID 81 (L): C 179.110 179.110 178.968 0.142 RESID 81 (L): CA 58.113 58.113 57.633 0.480 RESID 81 (L): CB 40.550 40.550 41.374 -0.824 RESID 81 (L): H 8.196 8.196 7.590 0.606 RESID 82 (I): N 119.985 119.985 118.673 1.312 RESID 82 (I): C 178.100 178.100 177.948 0.152 RESID 82 (I): CA 65.810 65.810 65.398 0.412 RESID 82 (I): CB 36.672 36.672 37.562 -0.889 RESID 82 (I): H 8.345 8.345 8.024 0.321 RESID 83 (E): N 118.503 118.503 119.156 -0.653 RESID 83 (E): CA 59.100 59.100 59.066 0.034 RESID 83 (E): CB 28.780 28.780 29.770 -0.990 RESID 83 (E): H 7.764 7.764 7.843 -0.079 RESID 87 (P): C 177.200 177.200 178.062 -0.862 RESID 87 (P): CA 63.800 63.800 64.971 -1.171 RESID 87 (P): CB 31.230 31.230 32.289 -1.059 RESID 88 (A): N 120.979 120.979 118.939 2.040 RESID 88 (A): C 179.750 179.750 177.778 1.972 RESID 88 (A): CA 52.588 52.588 53.324 -0.736 RESID 88 (A): CB 18.124 18.124 17.336 0.788 RESID 88 (A): H 8.054 8.054 8.043 0.011 RESID 89 (R): N 118.479 118.479 124.347 -5.868 RESID 89 (R): CA 55.810 55.810 56.379 -0.569 RESID 89 (R): CB 29.042 29.042 30.682 -1.640 RESID 89 (R): H 7.903 7.903 8.150 -0.247 RESID 105 (K): C 176.040 176.040 175.665 0.375 RESID 105 (K): CA 56.102 56.102 55.790 0.312 RESID 105 (K): CB 31.950 31.950 31.177 0.773 RESID 106 (I): N 123.032 123.032 123.753 -0.721 RESID 106 (I): C 175.260 175.260 175.349 -0.089 RESID 106 (I): CA 61.169 61.169 61.047 0.122 RESID 106 (I): CB 37.807 37.807 39.253 -1.446 RESID 106 (I): H 8.066 8.066 7.913 0.153 N HA C CA CB H RESID 3 (I): -1.215 ----- -0.332 0.760 -0.360 -0.205 RESID 4 (V): 2.688 ----- ----- -1.620 -0.298 0.121 RESID 9 (N): ----- ----- -0.533 -2.159 ----- ----- RESID 10 (K): 0.201 ----- -0.610 0.515 -1.413 0.383 RESID 11 (E): -0.948 ----- 0.162 -0.126 -1.078 0.415 RESID 12 (L): -2.251 ----- ----- -0.490 -0.956 0.325 RESID 13 (L): ----- ----- -0.682 -1.062 0.358 ----- RESID 14 (L): -2.479 ----- 0.098 0.086 -1.627 0.333 RESID 15 (K): -1.578 ----- 0.111 -0.628 -1.334 -0.020 RESID 16 (K): 1.698 ----- ----- 0.205 ----- -0.135 RESID 17 (I): 0.783 ----- -0.162 -0.103 -1.347 0.115 RESID 18 (D): 0.481 ----- 0.978 0.349 -1.446 0.641 RESID 19 (S): 0.667 ----- 0.511 0.206 ----- 0.273 RESID 20 (L): 2.248 ----- 1.145 -0.813 -1.720 0.506 RESID 21 (I): 3.755 ----- ----- 1.112 0.018 0.705 RESID 22 (E): ----- ----- -2.467 -0.272 -1.028 ----- RESID 23 (A): -1.991 ----- ----- -0.322 -1.027 -0.548 RESID 24 (I): ----- ----- 1.002 -0.892 -1.621 ----- RESID 25 (K): 0.946 ----- -0.096 1.353 -0.609 0.796 RESID 26 (K): 0.225 ----- ----- 0.860 -0.599 0.258 RESID 28 (I): ----- ----- 0.561 2.528 -0.800 ----- RESID 29 (A): -2.175 ----- 1.356 -0.663 -0.853 0.055 RESID 30 (E): -0.346 ----- 0.932 -0.555 -0.960 -0.180 RESID 31 (F): -0.260 ----- 1.919 -4.129 0.117 0.511 RESID 32 (D): 1.156 ----- 0.900 0.513 -1.169 0.332 RESID 33 (V): -0.088 ----- ----- -0.662 -1.161 -0.708 RESID 34 (V): ----- ----- 1.312 -0.501 -0.373 ----- RESID 35 (K): -1.225 ----- -0.274 1.281 -1.210 0.549 RESID 36 (E): -0.143 ----- 0.592 0.639 -1.064 -0.170 RESID 37 (S): 0.990 ----- -0.010 -0.899 -0.684 0.032 RESID 38 (V): 4.290 ----- 0.940 0.789 -0.809 0.395 RESID 39 (N): 0.471 ----- ----- 0.204 -0.574 0.490 RESID 41 (L): ----- ----- -0.094 -0.339 -0.427 ----- RESID 42 (S): -2.046 ----- ----- -0.900 -0.432 0.068 RESID 43 (E): ----- ----- 0.143 -1.049 -0.666 ----- RESID 44 (K): 3.434 ----- -0.322 1.026 -0.302 0.466 RESID 45 (A): -3.001 ----- -2.030 -0.896 -0.650 0.566 RESID 46 (K): -3.793 ----- 0.592 1.115 -0.129 -0.412 RESID 47 (T): -9.254 ----- 0.048 -0.973 1.488 -0.133 RESID 48 (D): 1.574 ----- ----- -1.211 -1.224 0.462 RESID 49 (P): ----- ----- 1.127 -1.248 -0.800 ----- RESID 50 (Q): -0.068 ----- 0.843 0.096 -0.247 0.394 RESID 51 (A): 1.432 ----- ----- -0.410 -0.858 -1.163 RESID 52 (A): -1.491 ----- 0.376 0.034 -1.079 -0.322 RESID 53 (E): 0.330 ----- ----- 0.468 -0.668 0.068 RESID 56 (N): ----- ----- 0.559 -0.186 -0.635 ----- RESID 57 (K): 0.353 ----- -2.762 -0.196 4.016 0.670 RESID 58 (L): 0.772 ----- -0.396 0.298 0.874 0.340 RESID 59 (I): -0.915 ----- ----- 0.564 -0.850 -0.165 RESID 60 (E): 0.347 ----- 0.514 -0.137 -0.525 0.490 RESID 61 (G): 2.621 ----- ----- 0.947 ----- 0.467 RESID 62 (Y): -3.217 ----- -3.797 1.828 -0.211 0.595 RESID 63 (T): -3.147 ----- -0.624 -0.943 -0.138 -0.419 RESID 64 (Y): -2.896 ----- 0.004 -0.396 1.494 0.096 RESID 65 (G): 0.960 ----- -0.493 -0.504 ----- 0.167 RESID 66 (E): -4.295 ----- ----- ----- ----- 0.491 RESID 68 (R): ----- ----- 1.104 1.135 -1.736 ----- RESID 69 (K): -1.319 ----- ----- -1.326 -1.391 0.337 RESID 72 (D): ----- ----- 1.372 -0.321 -1.081 ----- RESID 73 (S): -0.878 ----- 0.928 -0.405 -0.164 -0.047 RESID 74 (A): -1.482 ----- ----- 0.255 -1.586 0.688 RESID 75 (L): ----- ----- 0.711 0.558 -1.323 ----- RESID 76 (S): -1.849 ----- ----- -0.307 -0.176 0.231 RESID 77 (K): ----- ----- 0.124 -0.987 -1.085 ----- RESID 78 (I): 0.320 ----- 1.892 1.878 0.316 0.724 RESID 79 (E): -1.376 ----- 0.909 -0.620 -0.351 0.282 RESID 80 (K): 0.213 ----- 0.133 -0.313 -0.851 0.323 RESID 81 (L): -1.900 ----- 0.142 0.480 -0.824 0.606 RESID 82 (I): 1.312 ----- 0.152 0.412 -0.889 0.321 RESID 83 (E): -0.653 ----- ----- 0.034 -0.990 -0.079 RESID 87 (P): ----- ----- -0.862 -1.171 -1.059 ----- RESID 88 (A): 2.040 ----- 1.972 -0.736 0.788 0.011 RESID 89 (R): -5.868 ----- ----- -0.569 -1.640 -0.247 RESID 105 (K): ----- ----- 0.375 0.312 0.773 ----- RESID 106 (I): -0.721 ----- -0.089 0.122 -1.446 0.153 DATA CS_STAT_INFO N RMS: 2.338 ppm Count: 59 Average Difference: 0.484 +/- 2.307 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.088 ppm Count: 56 Average Difference: -0.159 +/- 1.086 ppm DATA CS_STAT_INFO CA RMS: 0.994 ppm Count: 75 Average Difference: 0.143 +/- 0.990 ppm DATA CS_STAT_INFO CB RMS: 1.238 ppm Count: 70 Average Difference: 0.532 +/- 1.126 ppm DATA CS_STAT_INFO HN RMS: 0.428 ppm Count: 59 Average Difference: -0.192 +/- 0.387 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (S): C 175.116 175.116 176.028 -0.912 RESID 2 (S): CA 58.724 58.724 60.914 -2.191 RESID 2 (S): CB 68.486 68.486 63.154 5.332 RESID 3 (I): N 121.831 121.831 123.313 -1.482 RESID 3 (I): C 177.161 177.161 177.398 -0.237 RESID 3 (I): CA 63.327 63.327 63.301 0.026 RESID 3 (I): CB 37.515 37.515 37.976 -0.461 RESID 3 (I): H 7.879 7.879 8.076 -0.197 RESID 4 (V): N 121.833 121.833 118.452 3.381 RESID 4 (V): CA 63.551 63.551 64.731 -1.180 RESID 4 (V): CB 31.312 31.312 31.517 -0.205 RESID 4 (V): H 7.865 7.865 7.645 0.220 RESID 9 (N): C 176.669 176.669 177.258 -0.589 RESID 9 (N): CA 54.193 54.193 56.003 -1.810 RESID 10 (K): N 120.745 120.745 120.606 0.139 RESID 10 (K): C 178.083 178.083 178.778 -0.695 RESID 10 (K): CA 59.382 59.382 59.409 -0.027 RESID 10 (K): CB 30.722 30.722 32.301 -1.579 RESID 10 (K): H 8.283 8.283 7.960 0.323 RESID 11 (E): N 118.409 118.409 119.255 -0.846 RESID 11 (E): C 178.993 178.993 178.742 0.251 RESID 11 (E): CA 59.182 59.182 59.041 0.140 RESID 11 (E): CB 28.648 28.648 29.753 -1.105 RESID 11 (E): H 8.194 8.194 7.764 0.430 RESID 12 (L): N 119.122 119.122 121.691 -2.569 RESID 12 (L): CA 57.650 57.650 58.297 -0.646 RESID 12 (L): CB 40.880 40.880 41.857 -0.977 RESID 12 (L): H 7.911 7.911 7.509 0.402 RESID 13 (L): C 178.370 178.370 178.988 -0.618 RESID 13 (L): CA 57.221 57.221 58.195 -0.974 RESID 13 (L): CB 41.098 41.098 40.715 0.383 RESID 14 (L): N 117.947 117.947 121.227 -3.280 RESID 14 (L): C 178.800 178.800 178.623 0.177 RESID 14 (L): CA 58.142 58.142 58.514 -0.373 RESID 14 (L): CB 39.913 39.913 41.675 -1.762 RESID 14 (L): H 8.182 8.182 7.861 0.321 RESID 15 (K): N 117.826 117.826 118.852 -1.026 RESID 15 (K): C 178.890 178.890 179.220 -0.330 RESID 15 (K): CA 59.034 59.034 60.076 -1.042 RESID 15 (K): CB 31.015 31.015 32.117 -1.102 RESID 15 (K): H 8.016 8.016 8.282 -0.266 RESID 16 (K): N 119.743 119.743 119.490 0.253 RESID 16 (K): CA 58.395 58.395 59.062 -0.666 RESID 16 (K): H 7.743 7.743 7.904 -0.161 RESID 17 (I): N 120.972 120.972 119.735 1.237 RESID 17 (I): C 177.354 177.354 177.753 -0.399 RESID 17 (I): CA 65.323 65.323 65.019 0.304 RESID 17 (I): CB 36.470 36.470 37.821 -1.351 RESID 17 (I): H 8.197 8.197 7.872 0.325 RESID 18 (D): N 120.128 120.128 120.408 -0.280 RESID 18 (D): C 179.507 179.507 178.754 0.753 RESID 18 (D): CA 57.800 57.800 57.478 0.322 RESID 18 (D): CB 39.368 39.368 40.835 -1.467 RESID 18 (D): H 8.528 8.528 8.236 0.292 RESID 19 (S): N 115.707 115.707 115.354 0.353 RESID 19 (S): C 176.851 176.851 176.396 0.455 RESID 19 (S): CA 61.650 61.650 61.133 0.517 RESID 19 (S): H 8.034 8.034 7.965 0.069 RESID 20 (L): N 124.274 124.274 123.682 0.592 RESID 20 (L): C 179.036 179.036 177.946 1.090 RESID 20 (L): CA 57.250 57.250 58.272 -1.022 RESID 20 (L): CB 39.828 39.828 41.924 -2.096 RESID 20 (L): H 7.673 7.673 7.342 0.331 RESID 21 (I): N 119.928 119.928 115.052 4.876 RESID 21 (I): CA 65.880 65.880 64.834 1.046 RESID 21 (I): CB 37.130 37.130 37.251 -0.121 RESID 21 (I): H 8.234 8.234 7.565 0.669 RESID 22 (E): C 176.187 176.187 178.862 -2.675 RESID 22 (E): CA 59.220 59.220 59.479 -0.259 RESID 22 (E): CB 28.710 28.710 29.173 -0.463 RESID 23 (A): N 120.687 120.687 122.423 -1.736 RESID 23 (A): CA 54.776 54.776 55.175 -0.399 RESID 23 (A): CB 17.269 17.269 18.294 -1.025 RESID 23 (A): H 7.552 7.552 8.010 -0.458 RESID 24 (I): C 178.800 178.800 177.796 1.004 RESID 24 (I): CA 64.460 64.460 64.599 -0.139 RESID 24 (I): CB 36.228 36.228 37.660 -1.432 RESID 25 (K): N 120.633 120.633 120.355 0.278 RESID 25 (K): C 178.897 178.897 178.834 0.063 RESID 25 (K): CA 60.480 60.480 58.996 1.484 RESID 25 (K): CB 31.340 31.340 31.872 -0.532 RESID 25 (K): H 8.624 8.624 8.118 0.506 RESID 26 (K): N 119.711 119.711 118.770 0.941 RESID 26 (K): CA 59.290 59.290 59.186 0.104 RESID 26 (K): CB 31.410 31.410 32.222 -0.812 RESID 26 (K): H 7.744 7.744 7.547 0.197 RESID 28 (I): C 177.780 177.780 177.192 0.588 RESID 28 (I): CA 66.300 66.300 63.940 2.360 RESID 28 (I): CB 36.820 36.820 37.813 -0.993 RESID 29 (A): N 120.160 120.160 122.075 -1.915 RESID 29 (A): C 181.050 181.050 179.851 1.199 RESID 29 (A): CA 54.758 54.758 55.374 -0.616 RESID 29 (A): CB 17.138 17.138 18.046 -0.907 RESID 29 (A): H 7.549 7.549 7.534 0.015 RESID 30 (E): N 118.889 118.889 119.252 -0.363 RESID 30 (E): C 179.960 179.960 179.015 0.945 RESID 30 (E): CA 58.376 58.376 58.890 -0.514 RESID 30 (E): CB 28.056 28.056 29.123 -1.067 RESID 30 (E): H 7.949 7.949 8.091 -0.142 RESID 31 (F): N 118.579 118.579 119.420 -0.841 RESID 31 (F): C 180.110 180.110 177.999 2.111 RESID 31 (F): CA 58.076 58.076 62.250 -4.174 RESID 31 (F): CB 38.857 38.857 38.622 0.235 RESID 31 (F): H 8.446 8.446 8.263 0.183 RESID 32 (D): N 120.756 120.756 119.538 1.218 RESID 32 (D): C 179.529 179.529 178.609 0.920 RESID 32 (D): CA 58.110 58.110 57.704 0.406 RESID 32 (D): CB 39.697 39.697 40.818 -1.121 RESID 32 (D): H 8.145 8.145 7.874 0.271 RESID 33 (V): N 120.860 120.860 120.550 0.310 RESID 33 (V): CA 65.870 65.870 66.463 -0.593 RESID 33 (V): CB 30.620 30.620 31.731 -1.111 RESID 33 (V): H 7.382 7.382 7.495 -0.113 RESID 34 (V): C 178.790 178.790 177.606 1.184 RESID 34 (V): CA 66.630 66.630 67.139 -0.509 RESID 34 (V): CB 30.700 30.700 31.152 -0.452 RESID 35 (K): N 118.960 118.960 120.009 -1.049 RESID 35 (K): C 178.650 178.650 178.943 -0.293 RESID 35 (K): CA 61.270 61.270 59.883 1.387 RESID 35 (K): CB 31.029 31.029 32.277 -1.248 RESID 35 (K): H 8.503 8.503 7.814 0.689 RESID 36 (E): N 118.266 118.266 118.178 0.088 RESID 36 (E): C 179.507 179.507 179.093 0.414 RESID 36 (E): CA 59.297 59.297 58.585 0.712 RESID 36 (E): CB 28.319 28.319 29.129 -0.810 RESID 36 (E): H 7.635 7.635 7.770 -0.135 RESID 37 (S): N 116.774 116.774 115.850 0.924 RESID 37 (S): C 177.020 177.020 176.916 0.104 RESID 37 (S): CA 61.270 61.270 62.009 -0.739 RESID 37 (S): CB 62.454 62.454 63.162 -0.708 RESID 37 (S): H 8.315 8.315 8.544 -0.229 RESID 38 (V): N 122.756 122.756 118.539 4.217 RESID 38 (V): C 178.115 178.115 177.261 0.854 RESID 38 (V): CA 66.460 66.460 65.813 0.647 RESID 38 (V): CB 30.358 30.358 31.083 -0.725 RESID 38 (V): H 8.513 8.513 8.126 0.387 RESID 39 (N): N 119.801 119.801 119.317 0.484 RESID 39 (N): CA 56.730 56.730 56.537 0.193 RESID 39 (N): CB 37.790 37.790 38.329 -0.539 RESID 39 (N): H 8.074 8.074 7.497 0.577 RESID 41 (L): C 178.720 178.720 178.653 0.067 RESID 41 (L): CA 57.747 57.747 57.661 0.086 RESID 41 (L): CB 41.620 41.620 41.922 -0.302 RESID 42 (S): N 112.233 112.233 114.572 -2.339 RESID 42 (S): CA 61.270 61.270 62.367 -1.097 RESID 42 (S): CB 62.388 62.388 62.792 -0.404 RESID 42 (S): H 8.288 8.288 8.135 0.153 RESID 43 (E): C 178.560 178.560 178.072 0.488 RESID 43 (E): CA 58.076 58.076 59.132 -1.056 RESID 43 (E): CB 28.790 28.790 29.542 -0.752 RESID 44 (K): N 120.772 120.772 117.435 3.337 RESID 44 (K): C 178.560 178.560 178.491 0.069 RESID 44 (K): CA 58.405 58.405 58.090 0.314 RESID 44 (K): CB 31.819 31.819 32.431 -0.612 RESID 44 (K): H 8.146 8.146 7.373 0.773 RESID 45 (A): N 119.546 119.546 122.639 -3.093 RESID 45 (A): C 177.160 177.160 179.125 -1.965 RESID 45 (A): CA 53.536 53.536 54.076 -0.540 RESID 45 (A): CB 17.604 17.604 18.242 -0.638 RESID 45 (A): H 8.461 8.461 7.872 0.589 RESID 46 (K): N 115.143 115.143 118.054 -2.911 RESID 46 (K): C 177.940 177.940 177.254 0.686 RESID 46 (K): CA 59.064 59.064 58.142 0.922 RESID 46 (K): CB 32.214 32.214 32.441 -0.227 RESID 46 (K): H 7.254 7.254 7.773 -0.519 RESID 47 (T): N 103.581 103.581 110.516 -6.935 RESID 47 (T): C 173.800 173.800 173.722 0.078 RESID 47 (T): CA 61.038 61.038 61.914 -0.877 RESID 47 (T): CB 70.514 70.514 68.993 1.521 RESID 47 (T): H 7.385 7.385 7.561 -0.176 RESID 48 (D): N 122.666 122.666 121.493 1.173 RESID 48 (D): CA 50.418 50.418 51.766 -1.348 RESID 48 (D): CB 42.328 42.328 43.854 -1.526 RESID 48 (D): H 8.008 8.008 7.587 0.421 RESID 49 (P): C 179.640 179.640 178.544 1.096 RESID 49 (P): CA 64.197 64.197 65.272 -1.075 RESID 49 (P): CB 31.621 31.621 32.427 -0.806 RESID 50 (Q): N 118.077 118.077 118.445 -0.368 RESID 50 (Q): C 179.180 179.180 178.352 0.828 RESID 50 (Q): CA 58.537 58.537 58.325 0.212 RESID 50 (Q): CB 27.476 27.476 27.942 -0.466 RESID 50 (Q): H 8.305 8.305 8.115 0.190 RESID 51 (A): N 123.795 123.795 122.476 1.319 RESID 51 (A): CA 54.391 54.391 54.894 -0.503 RESID 51 (A): CB 17.209 17.209 18.189 -0.980 RESID 51 (A): H 7.550 7.550 9.052 -1.502 RESID 52 (A): N 119.621 119.621 120.126 -0.505 RESID 52 (A): C 179.710 179.710 179.256 0.454 RESID 52 (A): CA 55.181 55.181 54.935 0.246 RESID 52 (A): CB 17.144 17.144 18.301 -1.157 RESID 52 (A): H 7.691 7.691 8.377 -0.686 RESID 53 (E): N 118.436 118.436 118.656 -0.220 RESID 53 (E): CA 59.099 59.099 58.838 0.261 RESID 53 (E): CB 28.648 28.648 29.250 -0.602 RESID 53 (E): H 7.900 7.900 7.804 0.096 RESID 56 (N): C 177.900 177.900 177.340 0.560 RESID 56 (N): CA 56.430 56.430 56.624 -0.194 RESID 56 (N): CB 37.807 37.807 38.452 -0.645 RESID 57 (K): N 119.673 119.673 120.303 -0.630 RESID 57 (K): C 176.070 176.070 179.067 -2.997 RESID 57 (K): CA 58.669 58.669 59.036 -0.367 RESID 57 (K): CB 36.161 36.161 32.050 4.111 RESID 57 (K): H 8.211 8.211 7.754 0.457 RESID 58 (L): N 122.397 122.397 121.822 0.575 RESID 58 (L): C 178.800 178.800 179.265 -0.465 RESID 58 (L): CA 58.170 58.170 57.846 0.324 RESID 58 (L): CB 42.060 42.060 41.200 0.860 RESID 58 (L): H 8.039 8.039 7.605 0.434 RESID 59 (I): N 118.483 118.483 119.345 -0.862 RESID 59 (I): CA 65.740 65.740 63.894 1.846 RESID 59 (I): CB 37.000 37.000 37.932 -0.932 RESID 59 (I): H 8.181 8.181 8.120 0.061 RESID 60 (E): N 121.209 121.209 120.843 0.366 RESID 60 (E): C 179.640 179.640 179.319 0.321 RESID 60 (E): CA 59.720 59.720 60.155 -0.435 RESID 60 (E): CB 28.920 28.920 29.250 -0.330 RESID 60 (E): H 8.255 8.255 8.121 0.134 RESID 61 (G): N 109.751 109.751 106.709 3.042 RESID 61 (G): CA 48.050 48.050 47.019 1.031 RESID 61 (G): H 8.532 8.532 8.373 0.159 RESID 62 (Y): N 116.869 116.869 121.890 -5.021 RESID 62 (Y): C 175.430 175.430 178.798 -3.368 RESID 62 (Y): CA 61.560 61.560 61.681 -0.121 RESID 62 (Y): CB 37.810 37.810 38.508 -0.698 RESID 62 (Y): H 8.153 8.153 7.977 0.176 RESID 63 (T): N 114.262 114.262 116.801 -2.539 RESID 63 (T): C 174.950 174.950 175.655 -0.705 RESID 63 (T): CA 64.850 64.850 65.938 -1.088 RESID 63 (T): CB 68.770 68.770 68.842 -0.072 RESID 63 (T): H 7.701 7.701 8.357 -0.656 RESID 64 (Y): N 116.321 116.321 119.513 -3.192 RESID 64 (Y): C 175.670 175.670 175.658 0.012 RESID 64 (Y): CA 57.155 57.155 57.567 -0.412 RESID 64 (Y): CB 39.320 39.320 37.329 1.991 RESID 64 (Y): H 8.111 8.111 7.917 0.194 RESID 65 (G): N 110.079 110.079 109.052 1.027 RESID 65 (G): C 174.440 174.440 174.521 -0.081 RESID 65 (G): CA 44.760 44.760 45.261 -0.502 RESID 65 (G): H 7.732 7.732 7.454 0.278 RESID 66 (E): N 121.587 121.587 126.570 -4.983 RESID 66 (E): H 8.646 8.646 8.305 0.341 RESID 68 (R): C 179.340 179.340 177.694 1.646 RESID 68 (R): CA 59.800 59.800 58.232 1.568 RESID 68 (R): CB 28.594 28.594 29.584 -0.990 RESID 69 (K): N 118.590 118.590 119.056 -0.466 RESID 69 (K): CA 58.040 58.040 59.087 -1.047 RESID 69 (K): CB 30.818 30.818 32.080 -1.262 RESID 69 (K): H 7.692 7.692 7.213 0.479 RESID 72 (D): C 179.930 179.930 178.645 1.285 RESID 72 (D): CA 57.089 57.089 57.278 -0.188 RESID 72 (D): CB 39.650 39.650 40.761 -1.111 RESID 73 (S): N 115.050 115.050 115.654 -0.604 RESID 73 (S): C 177.130 177.130 176.511 0.619 RESID 73 (S): CA 61.001 61.001 61.120 -0.119 RESID 73 (S): CB 62.783 62.783 62.735 0.048 RESID 73 (S): H 8.091 8.091 8.198 -0.107 RESID 74 (A): N 122.962 122.962 124.587 -1.625 RESID 74 (A): CA 55.285 55.285 54.947 0.338 RESID 74 (A): CB 16.743 16.743 18.307 -1.564 RESID 74 (A): H 8.338 8.338 7.778 0.560 RESID 75 (L): C 179.350 179.350 179.030 0.320 RESID 75 (L): CA 58.076 58.076 56.717 1.359 RESID 75 (L): CB 39.847 39.847 40.700 -0.854 RESID 76 (S): N 113.256 113.256 114.926 -1.670 RESID 76 (S): CA 61.073 61.073 61.821 -0.748 RESID 76 (S): CB 62.322 62.322 62.452 -0.130 RESID 76 (S): H 7.978 7.978 7.843 0.135 RESID 77 (K): C 179.000 179.000 178.894 0.106 RESID 77 (K): CA 58.210 58.210 59.043 -0.833 RESID 77 (K): CB 31.230 31.230 32.157 -0.927 RESID 78 (I): N 119.678 119.678 119.617 0.061 RESID 78 (I): C 179.980 179.980 178.068 1.912 RESID 78 (I): CA 66.039 66.039 64.013 2.026 RESID 78 (I): CB 37.350 37.350 36.924 0.426 RESID 78 (I): H 8.215 8.215 7.373 0.842 RESID 79 (E): N 118.412 118.412 120.441 -2.029 RESID 79 (E): C 180.107 180.107 178.854 1.253 RESID 79 (E): CA 59.195 59.195 59.684 -0.489 RESID 79 (E): CB 28.714 28.714 29.209 -0.495 RESID 79 (E): H 8.196 8.196 7.976 0.220 RESID 80 (K): N 119.743 119.743 119.411 0.332 RESID 80 (K): C 179.000 179.000 179.166 -0.166 RESID 80 (K): CA 59.195 59.195 59.350 -0.155 RESID 80 (K): CB 31.424 31.424 32.185 -0.761 RESID 80 (K): H 7.743 7.743 7.476 0.267 RESID 81 (L): N 119.713 119.713 121.687 -1.974 RESID 81 (L): C 179.110 179.110 179.121 -0.011 RESID 81 (L): CA 58.113 58.113 57.664 0.449 RESID 81 (L): CB 40.550 40.550 41.400 -0.850 RESID 81 (L): H 8.196 8.196 7.568 0.628 RESID 82 (I): N 119.985 119.985 118.281 1.704 RESID 82 (I): C 178.100 178.100 178.207 -0.107 RESID 82 (I): CA 65.810 65.810 65.393 0.417 RESID 82 (I): CB 36.672 36.672 37.647 -0.975 RESID 82 (I): H 8.345 8.345 7.934 0.411 RESID 83 (E): N 118.503 118.503 119.735 -1.232 RESID 83 (E): CA 59.100 59.100 59.201 -0.101 RESID 83 (E): CB 28.780 28.780 29.769 -0.989 RESID 83 (E): H 7.764 7.764 8.030 -0.266 RESID 87 (P): C 177.200 177.200 176.713 0.487 RESID 87 (P): CA 63.800 63.800 63.647 0.153 RESID 87 (P): CB 31.230 31.230 31.834 -0.604 RESID 88 (A): N 120.979 120.979 121.192 -0.213 RESID 88 (A): C 179.750 179.750 176.933 2.817 RESID 88 (A): CA 52.588 52.588 52.637 -0.049 RESID 88 (A): CB 18.124 18.124 17.462 0.662 RESID 88 (A): H 8.054 8.054 8.265 -0.211 RESID 89 (R): N 118.479 118.479 118.695 -0.216 RESID 89 (R): CA 55.810 55.810 54.887 0.923 RESID 89 (R): CB 29.042 29.042 32.711 -3.669 RESID 89 (R): H 7.903 7.903 8.042 -0.139 RESID 105 (K): C 176.040 176.040 176.516 -0.476 RESID 105 (K): CA 56.102 56.102 56.364 -0.261 RESID 105 (K): CB 31.950 31.950 31.248 0.702 RESID 106 (I): N 123.032 123.032 122.395 0.637 RESID 106 (I): C 175.260 175.260 176.246 -0.986 RESID 106 (I): CA 61.169 61.169 59.991 1.178 RESID 106 (I): CB 37.807 37.807 38.956 -1.149 RESID 106 (I): H 8.066 8.066 8.232 -0.166 N HA C CA CB H RESID 3 (I): -1.482 ----- -0.237 0.026 -0.461 -0.197 RESID 4 (V): 3.381 ----- ----- -1.180 -0.205 0.220 RESID 9 (N): ----- ----- -0.589 -1.810 ----- ----- RESID 10 (K): 0.139 ----- -0.695 -0.027 -1.579 0.323 RESID 11 (E): -0.846 ----- 0.251 0.140 -1.105 0.430 RESID 12 (L): -2.569 ----- ----- -0.646 -0.977 0.402 RESID 13 (L): ----- ----- -0.618 -0.974 0.383 ----- RESID 14 (L): -3.280 ----- 0.177 -0.373 -1.762 0.321 RESID 15 (K): -1.026 ----- -0.330 -1.042 -1.102 -0.266 RESID 16 (K): 0.253 ----- ----- -0.666 ----- -0.161 RESID 17 (I): 1.237 ----- -0.399 0.304 -1.351 0.325 RESID 18 (D): -0.280 ----- 0.753 0.322 -1.467 0.292 RESID 19 (S): 0.353 ----- 0.455 0.517 ----- 0.069 RESID 20 (L): 0.592 ----- 1.090 -1.022 -2.096 0.331 RESID 21 (I): 4.876 ----- ----- 1.046 -0.121 0.669 RESID 22 (E): ----- ----- -2.675 -0.259 -0.463 ----- RESID 23 (A): -1.736 ----- ----- -0.399 -1.025 -0.458 RESID 24 (I): ----- ----- 1.004 -0.139 -1.432 ----- RESID 25 (K): 0.278 ----- 0.063 1.484 -0.532 0.506 RESID 26 (K): 0.941 ----- ----- 0.104 -0.812 0.197 RESID 28 (I): ----- ----- 0.588 2.360 -0.993 ----- RESID 29 (A): -1.915 ----- 1.199 -0.616 -0.907 0.015 RESID 30 (E): -0.363 ----- 0.945 -0.514 -1.067 -0.142 RESID 31 (F): -0.841 ----- 2.111 -4.174 0.235 0.183 RESID 32 (D): 1.218 ----- 0.920 0.406 -1.121 0.271 RESID 33 (V): 0.310 ----- ----- -0.593 -1.111 -0.113 RESID 34 (V): ----- ----- 1.184 -0.509 -0.452 ----- RESID 35 (K): -1.049 ----- -0.293 1.387 -1.248 0.689 RESID 36 (E): 0.088 ----- 0.414 0.712 -0.810 -0.135 RESID 37 (S): 0.924 ----- 0.104 -0.739 -0.708 -0.229 RESID 38 (V): 4.217 ----- 0.854 0.647 -0.725 0.387 RESID 39 (N): 0.484 ----- ----- 0.193 -0.539 0.577 RESID 41 (L): ----- ----- 0.067 0.086 -0.302 ----- RESID 42 (S): -2.339 ----- ----- -1.097 -0.404 0.153 RESID 43 (E): ----- ----- 0.488 -1.056 -0.752 ----- RESID 44 (K): 3.337 ----- 0.069 0.314 -0.612 0.773 RESID 45 (A): -3.093 ----- -1.965 -0.540 -0.638 0.589 RESID 46 (K): -2.911 ----- 0.686 0.922 -0.227 -0.519 RESID 47 (T): -6.935 ----- 0.078 -0.877 1.521 -0.176 RESID 48 (D): 1.173 ----- ----- -1.348 -1.526 0.421 RESID 49 (P): ----- ----- 1.096 -1.075 -0.806 ----- RESID 50 (Q): -0.368 ----- 0.828 0.212 -0.466 0.190 RESID 51 (A): 1.319 ----- ----- -0.503 -0.980 -1.502 RESID 52 (A): -0.505 ----- 0.454 0.246 -1.157 -0.686 RESID 53 (E): -0.220 ----- ----- 0.261 -0.602 0.096 RESID 56 (N): ----- ----- 0.560 -0.194 -0.645 ----- RESID 57 (K): -0.630 ----- -2.997 -0.367 4.111 0.457 RESID 58 (L): 0.575 ----- -0.465 0.324 0.860 0.434 RESID 59 (I): -0.862 ----- ----- 1.846 -0.932 0.061 RESID 60 (E): 0.366 ----- 0.321 -0.435 -0.330 0.134 RESID 61 (G): 3.042 ----- ----- 1.031 ----- 0.159 RESID 62 (Y): -5.021 ----- -3.368 -0.121 -0.698 0.176 RESID 63 (T): -2.539 ----- -0.705 -1.088 -0.072 -0.656 RESID 64 (Y): -3.192 ----- 0.012 -0.412 1.991 0.194 RESID 65 (G): 1.027 ----- -0.081 -0.502 ----- 0.278 RESID 66 (E): -4.983 ----- ----- ----- ----- 0.341 RESID 68 (R): ----- ----- 1.646 1.568 -0.990 ----- RESID 69 (K): -0.466 ----- ----- -1.047 -1.262 0.479 RESID 72 (D): ----- ----- 1.285 -0.188 -1.111 ----- RESID 73 (S): -0.604 ----- 0.619 -0.119 0.048 -0.107 RESID 74 (A): -1.625 ----- ----- 0.338 -1.564 0.560 RESID 75 (L): ----- ----- 0.320 1.359 -0.854 ----- RESID 76 (S): -1.670 ----- ----- -0.748 -0.130 0.135 RESID 77 (K): ----- ----- 0.106 -0.833 -0.927 ----- RESID 78 (I): 0.061 ----- 1.912 2.026 0.426 0.842 RESID 79 (E): -2.029 ----- 1.253 -0.489 -0.495 0.220 RESID 80 (K): 0.332 ----- -0.166 -0.155 -0.761 0.267 RESID 81 (L): -1.974 ----- -0.011 0.449 -0.850 0.628 RESID 82 (I): 1.704 ----- -0.107 0.417 -0.975 0.411 RESID 83 (E): -1.232 ----- ----- -0.101 -0.989 -0.266 RESID 87 (P): ----- ----- 0.487 0.153 -0.604 ----- RESID 88 (A): -0.213 ----- 2.817 -0.049 0.662 -0.211 RESID 89 (R): -0.216 ----- ----- 0.923 -3.669 -0.139 RESID 105 (K): ----- ----- -0.476 -0.261 0.702 ----- RESID 106 (I): 0.637 ----- -0.986 1.178 -1.149 -0.166 DATA CS_STAT_INFO N RMS: 2.150 ppm Count: 59 Average Difference: 0.443 +/- 2.122 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.123 ppm Count: 56 Average Difference: -0.163 +/- 1.121 ppm DATA CS_STAT_INFO CA RMS: 0.991 ppm Count: 75 Average Difference: 0.109 +/- 0.991 ppm DATA CS_STAT_INFO CB RMS: 1.313 ppm Count: 70 Average Difference: 0.534 +/- 1.208 ppm DATA CS_STAT_INFO HN RMS: 0.425 ppm Count: 59 Average Difference: -0.137 +/- 0.406 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (S): C 175.116 175.116 175.946 -0.830 RESID 2 (S): CA 58.724 58.724 60.157 -1.433 RESID 2 (S): CB 68.486 68.486 63.592 4.894 RESID 3 (I): N 121.831 121.831 123.269 -1.438 RESID 3 (I): C 177.161 177.161 177.876 -0.715 RESID 3 (I): CA 63.327 63.327 62.737 0.590 RESID 3 (I): CB 37.515 37.515 37.695 -0.180 RESID 3 (I): H 7.879 7.879 7.981 -0.102 RESID 4 (V): N 121.833 121.833 119.242 2.591 RESID 4 (V): CA 63.551 63.551 65.194 -1.643 RESID 4 (V): CB 31.312 31.312 31.577 -0.265 RESID 4 (V): H 7.865 7.865 8.236 -0.371 RESID 9 (N): C 176.669 176.669 177.149 -0.480 RESID 9 (N): CA 54.193 54.193 56.472 -2.279 RESID 10 (K): N 120.745 120.745 120.224 0.521 RESID 10 (K): C 178.083 178.083 178.782 -0.699 RESID 10 (K): CA 59.382 59.382 59.497 -0.115 RESID 10 (K): CB 30.722 30.722 32.212 -1.490 RESID 10 (K): H 8.283 8.283 8.091 0.192 RESID 11 (E): N 118.409 118.409 120.073 -1.664 RESID 11 (E): C 178.993 178.993 178.690 0.303 RESID 11 (E): CA 59.182 59.182 59.059 0.123 RESID 11 (E): CB 28.648 28.648 29.892 -1.244 RESID 11 (E): H 8.194 8.194 7.680 0.514 RESID 12 (L): N 119.122 119.122 121.479 -2.357 RESID 12 (L): CA 57.650 57.650 58.214 -0.564 RESID 12 (L): CB 40.880 40.880 41.908 -1.028 RESID 12 (L): H 7.911 7.911 7.770 0.141 RESID 13 (L): C 178.370 178.370 178.890 -0.520 RESID 13 (L): CA 57.221 57.221 58.193 -0.972 RESID 13 (L): CB 41.098 41.098 40.728 0.370 RESID 14 (L): N 117.947 117.947 120.829 -2.882 RESID 14 (L): C 178.800 178.800 178.762 0.038 RESID 14 (L): CA 58.142 58.142 58.139 0.002 RESID 14 (L): CB 39.913 39.913 41.667 -1.754 RESID 14 (L): H 8.182 8.182 7.803 0.379 RESID 15 (K): N 117.826 117.826 118.382 -0.556 RESID 15 (K): C 178.890 178.890 178.892 -0.002 RESID 15 (K): CA 59.034 59.034 59.610 -0.576 RESID 15 (K): CB 31.015 31.015 32.118 -1.103 RESID 15 (K): H 8.016 8.016 7.964 0.052 RESID 16 (K): N 119.743 119.743 120.378 -0.635 RESID 16 (K): CA 58.395 58.395 58.951 -0.556 RESID 16 (K): H 7.743 7.743 7.798 -0.055 RESID 17 (I): N 120.972 120.972 118.980 1.992 RESID 17 (I): C 177.354 177.354 177.565 -0.211 RESID 17 (I): CA 65.323 65.323 64.851 0.472 RESID 17 (I): CB 36.470 36.470 37.665 -1.195 RESID 17 (I): H 8.197 8.197 7.883 0.314 RESID 18 (D): N 120.128 120.128 120.792 -0.664 RESID 18 (D): C 179.507 179.507 178.487 1.020 RESID 18 (D): CA 57.800 57.800 57.814 -0.014 RESID 18 (D): CB 39.368 39.368 40.894 -1.526 RESID 18 (D): H 8.528 8.528 7.791 0.737 RESID 19 (S): N 115.707 115.707 115.769 -0.062 RESID 19 (S): C 176.851 176.851 176.464 0.387 RESID 19 (S): CA 61.650 61.650 61.527 0.123 RESID 19 (S): H 8.034 8.034 7.848 0.186 RESID 20 (L): N 124.274 124.274 123.315 0.959 RESID 20 (L): C 179.036 179.036 177.838 1.198 RESID 20 (L): CA 57.250 57.250 58.200 -0.950 RESID 20 (L): CB 39.828 39.828 41.901 -2.072 RESID 20 (L): H 7.673 7.673 7.425 0.248 RESID 21 (I): N 119.928 119.928 114.554 5.374 RESID 21 (I): CA 65.880 65.880 64.676 1.204 RESID 21 (I): CB 37.130 37.130 37.234 -0.104 RESID 21 (I): H 8.234 8.234 7.583 0.651 RESID 22 (E): C 176.187 176.187 178.979 -2.792 RESID 22 (E): CA 59.220 59.220 59.532 -0.312 RESID 22 (E): CB 28.710 28.710 29.231 -0.521 RESID 23 (A): N 120.687 120.687 122.428 -1.741 RESID 23 (A): CA 54.776 54.776 55.195 -0.419 RESID 23 (A): CB 17.269 17.269 18.252 -0.983 RESID 23 (A): H 7.552 7.552 7.903 -0.351 RESID 24 (I): C 178.800 178.800 177.947 0.853 RESID 24 (I): CA 64.460 64.460 64.909 -0.449 RESID 24 (I): CB 36.228 36.228 37.508 -1.280 RESID 25 (K): N 120.633 120.633 119.932 0.701 RESID 25 (K): C 178.897 178.897 178.942 -0.045 RESID 25 (K): CA 60.480 60.480 58.975 1.504 RESID 25 (K): CB 31.340 31.340 31.984 -0.644 RESID 25 (K): H 8.624 8.624 8.220 0.404 RESID 26 (K): N 119.711 119.711 119.276 0.435 RESID 26 (K): CA 59.290 59.290 58.958 0.332 RESID 26 (K): CB 31.410 31.410 32.204 -0.794 RESID 26 (K): H 7.744 7.744 7.654 0.090 RESID 28 (I): C 177.780 177.780 177.030 0.750 RESID 28 (I): CA 66.300 66.300 63.564 2.736 RESID 28 (I): CB 36.820 36.820 37.535 -0.715 RESID 29 (A): N 120.160 120.160 122.293 -2.133 RESID 29 (A): C 181.050 181.050 179.939 1.111 RESID 29 (A): CA 54.758 54.758 54.753 0.005 RESID 29 (A): CB 17.138 17.138 18.329 -1.191 RESID 29 (A): H 7.549 7.549 7.371 0.178 RESID 30 (E): N 118.889 118.889 118.624 0.265 RESID 30 (E): C 179.960 179.960 178.942 1.018 RESID 30 (E): CA 58.376 58.376 58.579 -0.203 RESID 30 (E): CB 28.056 28.056 29.156 -1.100 RESID 30 (E): H 7.949 7.949 7.915 0.034 RESID 31 (F): N 118.579 118.579 119.247 -0.668 RESID 31 (F): C 180.110 180.110 177.929 2.181 RESID 31 (F): CA 58.076 58.076 59.733 -1.657 RESID 31 (F): CB 38.857 38.857 38.122 0.735 RESID 31 (F): H 8.446 8.446 7.890 0.556 RESID 32 (D): N 120.756 120.756 118.774 1.982 RESID 32 (D): C 179.529 179.529 178.524 1.005 RESID 32 (D): CA 58.110 58.110 57.179 0.931 RESID 32 (D): CB 39.697 39.697 40.409 -0.712 RESID 32 (D): H 8.145 8.145 7.893 0.252 RESID 33 (V): N 120.860 120.860 121.121 -0.261 RESID 33 (V): CA 65.870 65.870 66.469 -0.598 RESID 33 (V): CB 30.620 30.620 31.888 -1.268 RESID 33 (V): H 7.382 7.382 7.364 0.018 RESID 34 (V): C 178.790 178.790 177.471 1.319 RESID 34 (V): CA 66.630 66.630 67.220 -0.590 RESID 34 (V): CB 30.700 30.700 31.182 -0.482 RESID 35 (K): N 118.960 118.960 120.098 -1.138 RESID 35 (K): C 178.650 178.650 179.013 -0.363 RESID 35 (K): CA 61.270 61.270 59.894 1.376 RESID 35 (K): CB 31.029 31.029 32.197 -1.168 RESID 35 (K): H 8.503 8.503 7.567 0.936 RESID 36 (E): N 118.266 118.266 118.597 -0.331 RESID 36 (E): C 179.507 179.507 179.196 0.311 RESID 36 (E): CA 59.297 59.297 58.256 1.041 RESID 36 (E): CB 28.319 28.319 29.113 -0.794 RESID 36 (E): H 7.635 7.635 7.701 -0.066 RESID 37 (S): N 116.774 116.774 116.122 0.652 RESID 37 (S): C 177.020 177.020 176.889 0.131 RESID 37 (S): CA 61.270 61.270 62.151 -0.881 RESID 37 (S): CB 62.454 62.454 63.137 -0.683 RESID 37 (S): H 8.315 8.315 8.325 -0.010 RESID 38 (V): N 122.756 122.756 118.686 4.070 RESID 38 (V): C 178.115 178.115 177.390 0.725 RESID 38 (V): CA 66.460 66.460 65.881 0.579 RESID 38 (V): CB 30.358 30.358 31.210 -0.852 RESID 38 (V): H 8.513 8.513 8.112 0.401 RESID 39 (N): N 119.801 119.801 119.030 0.771 RESID 39 (N): CA 56.730 56.730 56.472 0.258 RESID 39 (N): CB 37.790 37.790 38.170 -0.380 RESID 39 (N): H 8.074 8.074 7.521 0.553 RESID 41 (L): C 178.720 178.720 178.668 0.052 RESID 41 (L): CA 57.747 57.747 57.712 0.035 RESID 41 (L): CB 41.620 41.620 42.024 -0.404 RESID 42 (S): N 112.233 112.233 114.304 -2.071 RESID 42 (S): CA 61.270 61.270 62.030 -0.760 RESID 42 (S): CB 62.388 62.388 62.799 -0.411 RESID 42 (S): H 8.288 8.288 8.203 0.085 RESID 43 (E): C 178.560 178.560 177.633 0.927 RESID 43 (E): CA 58.076 58.076 58.406 -0.330 RESID 43 (E): CB 28.790 28.790 29.183 -0.393 RESID 44 (K): N 120.772 120.772 116.833 3.939 RESID 44 (K): C 178.560 178.560 178.770 -0.210 RESID 44 (K): CA 58.405 58.405 57.501 0.904 RESID 44 (K): CB 31.819 31.819 32.630 -0.811 RESID 44 (K): H 8.146 8.146 7.582 0.564 RESID 45 (A): N 119.546 119.546 121.828 -2.282 RESID 45 (A): C 177.160 177.160 179.589 -2.429 RESID 45 (A): CA 53.536 53.536 54.052 -0.516 RESID 45 (A): CB 17.604 17.604 18.089 -0.485 RESID 45 (A): H 8.461 8.461 8.307 0.154 RESID 46 (K): N 115.143 115.143 119.833 -4.690 RESID 46 (K): C 177.940 177.940 177.438 0.502 RESID 46 (K): CA 59.064 59.064 57.893 1.171 RESID 46 (K): CB 32.214 32.214 31.924 0.290 RESID 46 (K): H 7.254 7.254 7.849 -0.595 RESID 47 (T): N 103.581 103.581 112.593 -9.012 RESID 47 (T): C 173.800 173.800 173.733 0.067 RESID 47 (T): CA 61.038 61.038 62.345 -1.307 RESID 47 (T): CB 70.514 70.514 69.375 1.139 RESID 47 (T): H 7.385 7.385 7.539 -0.154 RESID 48 (D): N 122.666 122.666 122.416 0.250 RESID 48 (D): CA 50.418 50.418 51.106 -0.688 RESID 48 (D): CB 42.328 42.328 43.840 -1.512 RESID 48 (D): H 8.008 8.008 7.697 0.311 RESID 49 (P): C 179.640 179.640 178.696 0.944 RESID 49 (P): CA 64.197 64.197 65.480 -1.283 RESID 49 (P): CB 31.621 31.621 32.309 -0.688 RESID 50 (Q): N 118.077 118.077 118.571 -0.494 RESID 50 (Q): C 179.180 179.180 178.327 0.853 RESID 50 (Q): CA 58.537 58.537 58.525 0.012 RESID 50 (Q): CB 27.476 27.476 28.083 -0.607 RESID 50 (Q): H 8.305 8.305 7.898 0.407 RESID 51 (A): N 123.795 123.795 122.079 1.716 RESID 51 (A): CA 54.391 54.391 54.825 -0.434 RESID 51 (A): CB 17.209 17.209 18.216 -1.007 RESID 51 (A): H 7.550 7.550 9.065 -1.515 RESID 52 (A): N 119.621 119.621 120.608 -0.987 RESID 52 (A): C 179.710 179.710 179.365 0.345 RESID 52 (A): CA 55.181 55.181 55.008 0.173 RESID 52 (A): CB 17.144 17.144 18.283 -1.139 RESID 52 (A): H 7.691 7.691 8.547 -0.856 RESID 53 (E): N 118.436 118.436 118.179 0.257 RESID 53 (E): CA 59.099 59.099 58.610 0.489 RESID 53 (E): CB 28.648 28.648 29.359 -0.711 RESID 53 (E): H 7.900 7.900 7.936 -0.036 RESID 56 (N): C 177.900 177.900 177.380 0.520 RESID 56 (N): CA 56.430 56.430 56.583 -0.153 RESID 56 (N): CB 37.807 37.807 38.371 -0.564 RESID 57 (K): N 119.673 119.673 119.216 0.457 RESID 57 (K): C 176.070 176.070 178.906 -2.836 RESID 57 (K): CA 58.669 58.669 58.768 -0.099 RESID 57 (K): CB 36.161 36.161 31.979 4.183 RESID 57 (K): H 8.211 8.211 7.557 0.654 RESID 58 (L): N 122.397 122.397 121.648 0.749 RESID 58 (L): C 178.800 178.800 178.982 -0.182 RESID 58 (L): CA 58.170 58.170 57.650 0.520 RESID 58 (L): CB 42.060 42.060 41.204 0.856 RESID 58 (L): H 8.039 8.039 7.525 0.514 RESID 59 (I): N 118.483 118.483 119.530 -1.047 RESID 59 (I): CA 65.740 65.740 64.093 1.647 RESID 59 (I): CB 37.000 37.000 38.117 -1.117 RESID 59 (I): H 8.181 8.181 8.196 -0.015 RESID 60 (E): N 121.209 121.209 120.506 0.703 RESID 60 (E): C 179.640 179.640 179.587 0.053 RESID 60 (E): CA 59.720 59.720 59.329 0.391 RESID 60 (E): CB 28.920 28.920 29.527 -0.607 RESID 60 (E): H 8.255 8.255 7.926 0.329 RESID 61 (G): N 109.751 109.751 107.530 2.221 RESID 61 (G): CA 48.050 48.050 46.823 1.227 RESID 61 (G): H 8.532 8.532 8.025 0.507 RESID 62 (Y): N 116.869 116.869 119.690 -2.821 RESID 62 (Y): C 175.430 175.430 179.052 -3.622 RESID 62 (Y): CA 61.560 61.560 59.639 1.921 RESID 62 (Y): CB 37.810 37.810 38.325 -0.515 RESID 62 (Y): H 8.153 8.153 7.403 0.750 RESID 63 (T): N 114.262 114.262 114.210 0.052 RESID 63 (T): C 174.950 174.950 175.453 -0.503 RESID 63 (T): CA 64.850 64.850 64.859 -0.009 RESID 63 (T): CB 68.770 68.770 68.846 -0.076 RESID 63 (T): H 7.701 7.701 7.928 -0.227 RESID 64 (Y): N 116.321 116.321 120.258 -3.937 RESID 64 (Y): C 175.670 175.670 175.438 0.232 RESID 64 (Y): CA 57.155 57.155 57.880 -0.726 RESID 64 (Y): CB 39.320 39.320 38.246 1.074 RESID 64 (Y): H 8.111 8.111 7.643 0.468 RESID 65 (G): N 110.079 110.079 108.688 1.391 RESID 65 (G): C 174.440 174.440 174.714 -0.274 RESID 65 (G): CA 44.760 44.760 44.889 -0.130 RESID 65 (G): H 7.732 7.732 7.547 0.185 RESID 66 (E): N 121.587 121.587 126.773 -5.186 RESID 66 (E): H 8.646 8.646 8.379 0.267 RESID 68 (R): C 179.340 179.340 177.986 1.354 RESID 68 (R): CA 59.800 59.800 58.304 1.496 RESID 68 (R): CB 28.594 28.594 29.682 -1.088 RESID 69 (K): N 118.590 118.590 119.773 -1.183 RESID 69 (K): CA 58.040 58.040 59.406 -1.366 RESID 69 (K): CB 30.818 30.818 32.174 -1.356 RESID 69 (K): H 7.692 7.692 7.438 0.254 RESID 72 (D): C 179.930 179.930 178.677 1.253 RESID 72 (D): CA 57.089 57.089 57.531 -0.442 RESID 72 (D): CB 39.650 39.650 40.827 -1.177 RESID 73 (S): N 115.050 115.050 115.635 -0.585 RESID 73 (S): C 177.130 177.130 176.151 0.979 RESID 73 (S): CA 61.001 61.001 61.353 -0.352 RESID 73 (S): CB 62.783 62.783 62.962 -0.179 RESID 73 (S): H 8.091 8.091 7.995 0.096 RESID 74 (A): N 122.962 122.962 124.241 -1.279 RESID 74 (A): CA 55.285 55.285 54.837 0.448 RESID 74 (A): CB 16.743 16.743 18.413 -1.670 RESID 74 (A): H 8.338 8.338 7.736 0.602 RESID 75 (L): C 179.350 179.350 178.755 0.595 RESID 75 (L): CA 58.076 58.076 57.196 0.880 RESID 75 (L): CB 39.847 39.847 41.045 -1.198 RESID 76 (S): N 113.256 113.256 114.931 -1.675 RESID 76 (S): CA 61.073 61.073 62.036 -0.963 RESID 76 (S): CB 62.322 62.322 62.600 -0.278 RESID 76 (S): H 7.978 7.978 7.834 0.144 RESID 77 (K): C 179.000 179.000 178.981 0.019 RESID 77 (K): CA 58.210 58.210 59.227 -1.017 RESID 77 (K): CB 31.230 31.230 32.249 -1.019 RESID 78 (I): N 119.678 119.678 119.382 0.296 RESID 78 (I): C 179.980 179.980 178.231 1.749 RESID 78 (I): CA 66.039 66.039 63.831 2.208 RESID 78 (I): CB 37.350 37.350 36.837 0.513 RESID 78 (I): H 8.215 8.215 7.468 0.747 RESID 79 (E): N 118.412 118.412 120.541 -2.129 RESID 79 (E): C 180.107 180.107 178.947 1.160 RESID 79 (E): CA 59.195 59.195 59.573 -0.378 RESID 79 (E): CB 28.714 28.714 29.288 -0.574 RESID 79 (E): H 8.196 8.196 8.037 0.159 RESID 80 (K): N 119.743 119.743 119.589 0.154 RESID 80 (K): C 179.000 179.000 178.995 0.005 RESID 80 (K): CA 59.195 59.195 59.245 -0.050 RESID 80 (K): CB 31.424 31.424 32.295 -0.871 RESID 80 (K): H 7.743 7.743 7.665 0.078 RESID 81 (L): N 119.713 119.713 121.343 -1.630 RESID 81 (L): C 179.110 179.110 179.113 -0.003 RESID 81 (L): CA 58.113 58.113 57.638 0.475 RESID 81 (L): CB 40.550 40.550 41.405 -0.855 RESID 81 (L): H 8.196 8.196 7.557 0.639 RESID 82 (I): N 119.985 119.985 118.589 1.396 RESID 82 (I): C 178.100 178.100 178.144 -0.044 RESID 82 (I): CA 65.810 65.810 65.473 0.337 RESID 82 (I): CB 36.672 36.672 37.559 -0.887 RESID 82 (I): H 8.345 8.345 7.760 0.585 RESID 83 (E): N 118.503 118.503 119.915 -1.412 RESID 83 (E): CA 59.100 59.100 59.131 -0.031 RESID 83 (E): CB 28.780 28.780 29.431 -0.651 RESID 83 (E): H 7.764 7.764 7.954 -0.190 RESID 87 (P): C 177.200 177.200 176.796 0.404 RESID 87 (P): CA 63.800 63.800 64.149 -0.349 RESID 87 (P): CB 31.230 31.230 31.855 -0.625 RESID 88 (A): N 120.979 120.979 116.517 4.462 RESID 88 (A): C 179.750 179.750 176.493 3.257 RESID 88 (A): CA 52.588 52.588 52.820 -0.232 RESID 88 (A): CB 18.124 18.124 18.030 0.094 RESID 88 (A): H 8.054 8.054 8.130 -0.076 RESID 89 (R): N 118.479 118.479 119.354 -0.875 RESID 89 (R): CA 55.810 55.810 54.943 0.867 RESID 89 (R): CB 29.042 29.042 29.729 -0.687 RESID 89 (R): H 7.903 7.903 8.107 -0.204 RESID 105 (K): C 176.040 176.040 177.042 -1.002 RESID 105 (K): CA 56.102 56.102 55.356 0.746 RESID 105 (K): CB 31.950 31.950 33.144 -1.194 RESID 106 (I): N 123.032 123.032 122.807 0.225 RESID 106 (I): C 175.260 175.260 176.082 -0.822 RESID 106 (I): CA 61.169 61.169 61.693 -0.524 RESID 106 (I): CB 37.807 37.807 38.202 -0.395 RESID 106 (I): H 8.066 8.066 8.438 -0.372 N HA C CA CB H RESID 3 (I): -1.438 ----- -0.715 0.590 -0.180 -0.102 RESID 4 (V): 2.591 ----- ----- -1.643 -0.265 -0.371 RESID 9 (N): ----- ----- -0.480 -2.279 ----- ----- RESID 10 (K): 0.521 ----- -0.699 -0.115 -1.490 0.192 RESID 11 (E): -1.664 ----- 0.303 0.123 -1.244 0.514 RESID 12 (L): -2.357 ----- ----- -0.564 -1.028 0.141 RESID 13 (L): ----- ----- -0.520 -0.972 0.370 ----- RESID 14 (L): -2.882 ----- 0.038 0.002 -1.754 0.379 RESID 15 (K): -0.556 ----- -0.002 -0.576 -1.103 0.052 RESID 16 (K): -0.635 ----- ----- -0.556 ----- -0.055 RESID 17 (I): 1.992 ----- -0.211 0.472 -1.195 0.314 RESID 18 (D): -0.664 ----- 1.020 -0.014 -1.526 0.737 RESID 19 (S): -0.062 ----- 0.387 0.123 ----- 0.186 RESID 20 (L): 0.959 ----- 1.198 -0.950 -2.072 0.248 RESID 21 (I): 5.374 ----- ----- 1.204 -0.104 0.651 RESID 22 (E): ----- ----- -2.792 -0.312 -0.521 ----- RESID 23 (A): -1.741 ----- ----- -0.419 -0.983 -0.351 RESID 24 (I): ----- ----- 0.853 -0.449 -1.280 ----- RESID 25 (K): 0.701 ----- -0.045 1.504 -0.644 0.404 RESID 26 (K): 0.435 ----- ----- 0.332 -0.794 0.090 RESID 28 (I): ----- ----- 0.750 2.736 -0.715 ----- RESID 29 (A): -2.133 ----- 1.111 0.005 -1.191 0.178 RESID 30 (E): 0.265 ----- 1.018 -0.203 -1.100 0.034 RESID 31 (F): -0.668 ----- 2.181 -1.657 0.735 0.556 RESID 32 (D): 1.982 ----- 1.005 0.931 -0.712 0.252 RESID 33 (V): -0.261 ----- ----- -0.598 -1.268 0.018 RESID 34 (V): ----- ----- 1.319 -0.590 -0.482 ----- RESID 35 (K): -1.138 ----- -0.363 1.376 -1.168 0.936 RESID 36 (E): -0.331 ----- 0.311 1.041 -0.794 -0.066 RESID 37 (S): 0.652 ----- 0.131 -0.881 -0.683 -0.010 RESID 38 (V): 4.070 ----- 0.725 0.579 -0.852 0.401 RESID 39 (N): 0.771 ----- ----- 0.258 -0.380 0.553 RESID 41 (L): ----- ----- 0.052 0.035 -0.404 ----- RESID 42 (S): -2.071 ----- ----- -0.760 -0.411 0.085 RESID 43 (E): ----- ----- 0.927 -0.330 -0.393 ----- RESID 44 (K): 3.939 ----- -0.210 0.904 -0.811 0.564 RESID 45 (A): -2.282 ----- -2.429 -0.516 -0.485 0.154 RESID 46 (K): -4.690 ----- 0.502 1.171 0.290 -0.595 RESID 47 (T): -9.012 ----- 0.067 -1.307 1.139 -0.154 RESID 48 (D): 0.250 ----- ----- -0.688 -1.512 0.311 RESID 49 (P): ----- ----- 0.944 -1.283 -0.688 ----- RESID 50 (Q): -0.494 ----- 0.853 0.012 -0.607 0.407 RESID 51 (A): 1.716 ----- ----- -0.434 -1.007 -1.515 RESID 52 (A): -0.987 ----- 0.345 0.173 -1.139 -0.856 RESID 53 (E): 0.257 ----- ----- 0.489 -0.711 -0.036 RESID 56 (N): ----- ----- 0.520 -0.153 -0.564 ----- RESID 57 (K): 0.457 ----- -2.836 -0.099 4.183 0.654 RESID 58 (L): 0.749 ----- -0.182 0.520 0.856 0.514 RESID 59 (I): -1.047 ----- ----- 1.647 -1.117 -0.015 RESID 60 (E): 0.703 ----- 0.053 0.391 -0.607 0.329 RESID 61 (G): 2.221 ----- ----- 1.227 ----- 0.507 RESID 62 (Y): -2.821 ----- -3.622 1.921 -0.515 0.750 RESID 63 (T): 0.052 ----- -0.503 -0.009 -0.076 -0.227 RESID 64 (Y): -3.937 ----- 0.232 -0.726 1.074 0.468 RESID 65 (G): 1.391 ----- -0.274 -0.130 ----- 0.185 RESID 66 (E): -5.186 ----- ----- ----- ----- 0.267 RESID 68 (R): ----- ----- 1.354 1.496 -1.088 ----- RESID 69 (K): -1.183 ----- ----- -1.366 -1.356 0.254 RESID 72 (D): ----- ----- 1.253 -0.442 -1.177 ----- RESID 73 (S): -0.585 ----- 0.979 -0.352 -0.179 0.096 RESID 74 (A): -1.279 ----- ----- 0.448 -1.670 0.602 RESID 75 (L): ----- ----- 0.595 0.880 -1.198 ----- RESID 76 (S): -1.675 ----- ----- -0.963 -0.278 0.144 RESID 77 (K): ----- ----- 0.019 -1.017 -1.019 ----- RESID 78 (I): 0.296 ----- 1.749 2.208 0.513 0.747 RESID 79 (E): -2.129 ----- 1.160 -0.378 -0.574 0.159 RESID 80 (K): 0.154 ----- 0.005 -0.050 -0.871 0.078 RESID 81 (L): -1.630 ----- -0.003 0.475 -0.855 0.639 RESID 82 (I): 1.396 ----- -0.044 0.337 -0.887 0.585 RESID 83 (E): -1.412 ----- ----- -0.031 -0.651 -0.190 RESID 87 (P): ----- ----- 0.404 -0.349 -0.625 ----- RESID 88 (A): 4.462 ----- 3.257 -0.232 0.094 -0.076 RESID 89 (R): -0.875 ----- ----- 0.867 -0.687 -0.204 RESID 105 (K): ----- ----- -1.002 0.746 -1.194 ----- RESID 106 (I): 0.225 ----- -0.822 -0.524 -0.395 -0.372 DATA CS_STAT_INFO N RMS: 2.338 ppm Count: 59 Average Difference: 0.360 +/- 2.330 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.171 ppm Count: 56 Average Difference: -0.161 +/- 1.171 ppm DATA CS_STAT_INFO CA RMS: 0.927 ppm Count: 75 Average Difference: -0.012 +/- 0.933 ppm DATA CS_STAT_INFO CB RMS: 1.198 ppm Count: 70 Average Difference: 0.530 +/- 1.082 ppm DATA CS_STAT_INFO HN RMS: 0.448 ppm Count: 59 Average Difference: -0.172 +/- 0.418 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (S): C 175.116 175.116 176.000 -0.884 RESID 2 (S): CA 58.724 58.724 60.230 -1.506 RESID 2 (S): CB 68.486 68.486 63.425 5.061 RESID 3 (I): N 121.831 121.831 123.221 -1.390 RESID 3 (I): C 177.161 177.161 178.013 -0.852 RESID 3 (I): CA 63.327 63.327 62.988 0.339 RESID 3 (I): CB 37.515 37.515 37.700 -0.185 RESID 3 (I): H 7.879 7.879 7.977 -0.098 RESID 4 (V): N 121.833 121.833 119.602 2.231 RESID 4 (V): CA 63.551 63.551 65.224 -1.673 RESID 4 (V): CB 31.312 31.312 31.523 -0.211 RESID 4 (V): H 7.865 7.865 8.282 -0.417 RESID 9 (N): C 176.669 176.669 177.195 -0.526 RESID 9 (N): CA 54.193 54.193 56.573 -2.380 RESID 10 (K): N 120.745 120.745 120.174 0.571 RESID 10 (K): C 178.083 178.083 178.737 -0.654 RESID 10 (K): CA 59.382 59.382 59.029 0.353 RESID 10 (K): CB 30.722 30.722 32.285 -1.563 RESID 10 (K): H 8.283 8.283 8.071 0.212 RESID 11 (E): N 118.409 118.409 119.512 -1.103 RESID 11 (E): C 178.993 178.993 178.605 0.388 RESID 11 (E): CA 59.182 59.182 59.258 -0.076 RESID 11 (E): CB 28.648 28.648 29.725 -1.077 RESID 11 (E): H 8.194 8.194 7.536 0.658 RESID 12 (L): N 119.122 119.122 121.338 -2.216 RESID 12 (L): CA 57.650 57.650 58.223 -0.573 RESID 12 (L): CB 40.880 40.880 41.912 -1.032 RESID 12 (L): H 7.911 7.911 7.828 0.083 RESID 13 (L): C 178.370 178.370 178.777 -0.407 RESID 13 (L): CA 57.221 57.221 58.142 -0.921 RESID 13 (L): CB 41.098 41.098 41.209 -0.112 RESID 14 (L): N 117.947 117.947 120.909 -2.962 RESID 14 (L): C 178.800 178.800 178.678 0.122 RESID 14 (L): CA 58.142 58.142 58.075 0.067 RESID 14 (L): CB 39.913 39.913 41.668 -1.755 RESID 14 (L): H 8.182 8.182 7.784 0.398 RESID 15 (K): N 117.826 117.826 118.852 -1.026 RESID 15 (K): C 178.890 178.890 179.070 -0.180 RESID 15 (K): CA 59.034 59.034 60.032 -0.998 RESID 15 (K): CB 31.015 31.015 32.119 -1.104 RESID 15 (K): H 8.016 8.016 8.311 -0.295 RESID 16 (K): N 119.743 119.743 119.966 -0.223 RESID 16 (K): CA 58.395 58.395 59.169 -0.774 RESID 16 (K): H 7.743 7.743 7.824 -0.081 RESID 17 (I): N 120.972 120.972 119.210 1.762 RESID 17 (I): C 177.354 177.354 177.519 -0.165 RESID 17 (I): CA 65.323 65.323 64.780 0.543 RESID 17 (I): CB 36.470 36.470 37.682 -1.212 RESID 17 (I): H 8.197 8.197 7.739 0.458 RESID 18 (D): N 120.128 120.128 120.858 -0.730 RESID 18 (D): C 179.507 179.507 178.732 0.775 RESID 18 (D): CA 57.800 57.800 57.773 0.027 RESID 18 (D): CB 39.368 39.368 40.919 -1.552 RESID 18 (D): H 8.528 8.528 8.149 0.379 RESID 19 (S): N 115.707 115.707 115.013 0.694 RESID 19 (S): C 176.851 176.851 176.513 0.338 RESID 19 (S): CA 61.650 61.650 61.081 0.569 RESID 19 (S): H 8.034 8.034 7.866 0.168 RESID 20 (L): N 124.274 124.274 123.929 0.345 RESID 20 (L): C 179.036 179.036 178.125 0.911 RESID 20 (L): CA 57.250 57.250 58.083 -0.833 RESID 20 (L): CB 39.828 39.828 41.738 -1.910 RESID 20 (L): H 7.673 7.673 7.415 0.258 RESID 21 (I): N 119.928 119.928 115.141 4.787 RESID 21 (I): CA 65.880 65.880 64.996 0.884 RESID 21 (I): CB 37.130 37.130 37.000 0.130 RESID 21 (I): H 8.234 8.234 7.653 0.581 RESID 22 (E): C 176.187 176.187 179.112 -2.925 RESID 22 (E): CA 59.220 59.220 59.580 -0.359 RESID 22 (E): CB 28.710 28.710 29.339 -0.629 RESID 23 (A): N 120.687 120.687 122.270 -1.583 RESID 23 (A): CA 54.776 54.776 54.885 -0.109 RESID 23 (A): CB 17.269 17.269 18.402 -1.133 RESID 23 (A): H 7.552 7.552 8.225 -0.673 RESID 24 (I): C 178.800 178.800 177.615 1.185 RESID 24 (I): CA 64.460 64.460 65.539 -1.079 RESID 24 (I): CB 36.228 36.228 38.005 -1.777 RESID 25 (K): N 120.633 120.633 119.553 1.080 RESID 25 (K): C 178.897 178.897 179.029 -0.132 RESID 25 (K): CA 60.480 60.480 58.770 1.710 RESID 25 (K): CB 31.340 31.340 31.944 -0.604 RESID 25 (K): H 8.624 8.624 7.893 0.731 RESID 26 (K): N 119.711 119.711 119.637 0.074 RESID 26 (K): CA 59.290 59.290 58.508 0.782 RESID 26 (K): CB 31.410 31.410 32.029 -0.619 RESID 26 (K): H 7.744 7.744 7.539 0.205 RESID 28 (I): C 177.780 177.780 177.277 0.503 RESID 28 (I): CA 66.300 66.300 63.905 2.395 RESID 28 (I): CB 36.820 36.820 37.566 -0.745 RESID 29 (A): N 120.160 120.160 122.215 -2.055 RESID 29 (A): C 181.050 181.050 179.809 1.241 RESID 29 (A): CA 54.758 54.758 55.408 -0.650 RESID 29 (A): CB 17.138 17.138 18.063 -0.925 RESID 29 (A): H 7.549 7.549 7.459 0.090 RESID 30 (E): N 118.889 118.889 119.189 -0.300 RESID 30 (E): C 179.960 179.960 179.165 0.795 RESID 30 (E): CA 58.376 58.376 58.881 -0.505 RESID 30 (E): CB 28.056 28.056 29.227 -1.171 RESID 30 (E): H 7.949 7.949 8.273 -0.324 RESID 31 (F): N 118.579 118.579 119.043 -0.464 RESID 31 (F): C 180.110 180.110 178.066 2.044 RESID 31 (F): CA 58.076 58.076 62.072 -3.996 RESID 31 (F): CB 38.857 38.857 38.664 0.193 RESID 31 (F): H 8.446 8.446 8.335 0.111 RESID 32 (D): N 120.756 120.756 120.017 0.739 RESID 32 (D): C 179.529 179.529 178.657 0.872 RESID 32 (D): CA 58.110 58.110 57.684 0.425 RESID 32 (D): CB 39.697 39.697 40.980 -1.284 RESID 32 (D): H 8.145 8.145 7.663 0.482 RESID 33 (V): N 120.860 120.860 120.902 -0.042 RESID 33 (V): CA 65.870 65.870 66.466 -0.596 RESID 33 (V): CB 30.620 30.620 31.860 -1.240 RESID 33 (V): H 7.382 7.382 7.669 -0.287 RESID 34 (V): C 178.790 178.790 177.495 1.295 RESID 34 (V): CA 66.630 66.630 67.054 -0.424 RESID 34 (V): CB 30.700 30.700 30.993 -0.293 RESID 35 (K): N 118.960 118.960 119.934 -0.974 RESID 35 (K): C 178.650 178.650 178.731 -0.081 RESID 35 (K): CA 61.270 61.270 59.742 1.528 RESID 35 (K): CB 31.029 31.029 32.218 -1.190 RESID 35 (K): H 8.503 8.503 7.442 1.061 RESID 36 (E): N 118.266 118.266 118.523 -0.257 RESID 36 (E): C 179.507 179.507 178.918 0.589 RESID 36 (E): CA 59.297 59.297 58.679 0.618 RESID 36 (E): CB 28.319 28.319 29.351 -1.032 RESID 36 (E): H 7.635 7.635 7.661 -0.026 RESID 37 (S): N 116.774 116.774 116.002 0.772 RESID 37 (S): C 177.020 177.020 176.905 0.115 RESID 37 (S): CA 61.270 61.270 62.171 -0.901 RESID 37 (S): CB 62.454 62.454 63.129 -0.675 RESID 37 (S): H 8.315 8.315 8.189 0.126 RESID 38 (V): N 122.756 122.756 118.527 4.229 RESID 38 (V): C 178.115 178.115 177.461 0.654 RESID 38 (V): CA 66.460 66.460 66.147 0.313 RESID 38 (V): CB 30.358 30.358 31.166 -0.808 RESID 38 (V): H 8.513 8.513 8.112 0.401 RESID 39 (N): N 119.801 119.801 118.927 0.874 RESID 39 (N): CA 56.730 56.730 56.179 0.550 RESID 39 (N): CB 37.790 37.790 37.834 -0.044 RESID 39 (N): H 8.074 8.074 7.514 0.560 RESID 41 (L): C 178.720 178.720 178.692 0.028 RESID 41 (L): CA 57.747 57.747 57.567 0.180 RESID 41 (L): CB 41.620 41.620 41.974 -0.354 RESID 42 (S): N 112.233 112.233 114.330 -2.097 RESID 42 (S): CA 61.270 61.270 62.182 -0.912 RESID 42 (S): CB 62.388 62.388 62.965 -0.577 RESID 42 (S): H 8.288 8.288 8.016 0.272 RESID 43 (E): C 178.560 178.560 178.707 -0.147 RESID 43 (E): CA 58.076 58.076 58.675 -0.599 RESID 43 (E): CB 28.790 28.790 29.242 -0.452 RESID 44 (K): N 120.772 120.772 117.084 3.688 RESID 44 (K): C 178.560 178.560 178.798 -0.238 RESID 44 (K): CA 58.405 58.405 57.177 1.228 RESID 44 (K): CB 31.819 31.819 32.028 -0.209 RESID 44 (K): H 8.146 8.146 7.525 0.621 RESID 45 (A): N 119.546 119.546 122.955 -3.409 RESID 45 (A): C 177.160 177.160 179.422 -2.262 RESID 45 (A): CA 53.536 53.536 54.321 -0.785 RESID 45 (A): CB 17.604 17.604 18.674 -1.070 RESID 45 (A): H 8.461 8.461 7.891 0.570 RESID 46 (K): N 115.143 115.143 119.306 -4.163 RESID 46 (K): C 177.940 177.940 177.941 -0.001 RESID 46 (K): CA 59.064 59.064 58.571 0.493 RESID 46 (K): CB 32.214 32.214 32.092 0.122 RESID 46 (K): H 7.254 7.254 8.181 -0.927 RESID 47 (T): N 103.581 103.581 111.648 -8.067 RESID 47 (T): C 173.800 173.800 174.442 -0.642 RESID 47 (T): CA 61.038 61.038 63.386 -2.348 RESID 47 (T): CB 70.514 70.514 69.324 1.190 RESID 47 (T): H 7.385 7.385 7.785 -0.400 RESID 48 (D): N 122.666 122.666 120.869 1.797 RESID 48 (D): CA 50.418 50.418 50.593 -0.175 RESID 48 (D): CB 42.328 42.328 43.538 -1.210 RESID 48 (D): H 8.008 8.008 7.704 0.304 RESID 49 (P): C 179.640 179.640 178.764 0.876 RESID 49 (P): CA 64.197 64.197 65.620 -1.423 RESID 49 (P): CB 31.621 31.621 32.234 -0.613 RESID 50 (Q): N 118.077 118.077 118.012 0.065 RESID 50 (Q): C 179.180 179.180 178.342 0.838 RESID 50 (Q): CA 58.537 58.537 58.903 -0.366 RESID 50 (Q): CB 27.476 27.476 27.664 -0.188 RESID 50 (Q): H 8.305 8.305 8.660 -0.355 RESID 51 (A): N 123.795 123.795 122.053 1.742 RESID 51 (A): CA 54.391 54.391 54.752 -0.361 RESID 51 (A): CB 17.209 17.209 18.156 -0.947 RESID 51 (A): H 7.550 7.550 9.011 -1.461 RESID 52 (A): N 119.621 119.621 120.727 -1.106 RESID 52 (A): C 179.710 179.710 179.285 0.425 RESID 52 (A): CA 55.181 55.181 54.985 0.196 RESID 52 (A): CB 17.144 17.144 18.221 -1.077 RESID 52 (A): H 7.691 7.691 8.254 -0.563 RESID 53 (E): N 118.436 118.436 118.559 -0.123 RESID 53 (E): CA 59.099 59.099 58.763 0.336 RESID 53 (E): CB 28.648 28.648 29.257 -0.609 RESID 53 (E): H 7.900 7.900 7.910 -0.010 RESID 56 (N): C 177.900 177.900 177.784 0.116 RESID 56 (N): CA 56.430 56.430 56.434 -0.004 RESID 56 (N): CB 37.807 37.807 38.413 -0.606 RESID 57 (K): N 119.673 119.673 119.723 -0.050 RESID 57 (K): C 176.070 176.070 178.728 -2.658 RESID 57 (K): CA 58.669 58.669 58.923 -0.254 RESID 57 (K): CB 36.161 36.161 32.393 3.768 RESID 57 (K): H 8.211 8.211 7.672 0.539 RESID 58 (L): N 122.397 122.397 121.477 0.920 RESID 58 (L): C 178.800 178.800 178.948 -0.148 RESID 58 (L): CA 58.170 58.170 57.822 0.348 RESID 58 (L): CB 42.060 42.060 41.311 0.749 RESID 58 (L): H 8.039 8.039 7.740 0.298 RESID 59 (I): N 118.483 118.483 119.169 -0.686 RESID 59 (I): CA 65.740 65.740 63.891 1.849 RESID 59 (I): CB 37.000 37.000 38.097 -1.097 RESID 59 (I): H 8.181 8.181 8.134 0.047 RESID 60 (E): N 121.209 121.209 120.445 0.764 RESID 60 (E): C 179.640 179.640 178.786 0.854 RESID 60 (E): CA 59.720 59.720 59.240 0.480 RESID 60 (E): CB 28.920 28.920 29.455 -0.535 RESID 60 (E): H 8.255 8.255 7.623 0.632 RESID 61 (G): N 109.751 109.751 107.255 2.496 RESID 61 (G): CA 48.050 48.050 47.206 0.843 RESID 61 (G): H 8.532 8.532 7.914 0.618 RESID 62 (Y): N 116.869 116.869 118.357 -1.488 RESID 62 (Y): C 175.430 175.430 178.536 -3.106 RESID 62 (Y): CA 61.560 61.560 59.727 1.833 RESID 62 (Y): CB 37.810 37.810 37.775 0.035 RESID 62 (Y): H 8.153 8.153 7.213 0.940 RESID 63 (T): N 114.262 114.262 115.909 -1.647 RESID 63 (T): C 174.950 174.950 174.467 0.483 RESID 63 (T): CA 64.850 64.850 65.269 -0.419 RESID 63 (T): CB 68.770 68.770 68.428 0.342 RESID 63 (T): H 7.701 7.701 7.653 0.048 RESID 64 (Y): N 116.321 116.321 118.847 -2.526 RESID 64 (Y): C 175.670 175.670 175.453 0.217 RESID 64 (Y): CA 57.155 57.155 55.404 1.751 RESID 64 (Y): CB 39.320 39.320 37.840 1.480 RESID 64 (Y): H 8.111 8.111 7.135 0.976 RESID 65 (G): N 110.079 110.079 109.826 0.253 RESID 65 (G): C 174.440 174.440 174.777 -0.337 RESID 65 (G): CA 44.760 44.760 45.631 -0.871 RESID 65 (G): H 7.732 7.732 7.430 0.302 RESID 66 (E): N 121.587 121.587 126.454 -4.867 RESID 66 (E): H 8.646 8.646 8.540 0.106 RESID 68 (R): C 179.340 179.340 177.751 1.589 RESID 68 (R): CA 59.800 59.800 58.249 1.551 RESID 68 (R): CB 28.594 28.594 29.959 -1.365 RESID 69 (K): N 118.590 118.590 119.470 -0.880 RESID 69 (K): CA 58.040 58.040 59.287 -1.247 RESID 69 (K): CB 30.818 30.818 32.138 -1.320 RESID 69 (K): H 7.692 7.692 7.496 0.196 RESID 72 (D): C 179.930 179.930 178.687 1.243 RESID 72 (D): CA 57.089 57.089 57.494 -0.405 RESID 72 (D): CB 39.650 39.650 40.700 -1.050 RESID 73 (S): N 115.050 115.050 115.773 -0.723 RESID 73 (S): C 177.130 177.130 176.559 0.571 RESID 73 (S): CA 61.001 61.001 61.403 -0.402 RESID 73 (S): CB 62.783 62.783 62.709 0.074 RESID 73 (S): H 8.091 8.091 8.060 0.031 RESID 74 (A): N 122.962 122.962 124.604 -1.642 RESID 74 (A): CA 55.285 55.285 54.992 0.293 RESID 74 (A): CB 16.743 16.743 18.325 -1.582 RESID 74 (A): H 8.338 8.338 7.944 0.394 RESID 75 (L): C 179.350 179.350 179.217 0.133 RESID 75 (L): CA 58.076 58.076 57.243 0.833 RESID 75 (L): CB 39.847 39.847 40.741 -0.894 RESID 76 (S): N 113.256 113.256 115.506 -2.250 RESID 76 (S): CA 61.073 61.073 61.976 -0.903 RESID 76 (S): CB 62.322 62.322 62.460 -0.138 RESID 76 (S): H 7.978 7.978 8.076 -0.098 RESID 77 (K): C 179.000 179.000 179.076 -0.076 RESID 77 (K): CA 58.210 58.210 59.197 -0.987 RESID 77 (K): CB 31.230 31.230 32.322 -1.092 RESID 78 (I): N 119.678 119.678 120.014 -0.336 RESID 78 (I): C 179.980 179.980 177.721 2.259 RESID 78 (I): CA 66.039 66.039 63.913 2.126 RESID 78 (I): CB 37.350 37.350 36.909 0.441 RESID 78 (I): H 8.215 8.215 7.640 0.575 RESID 79 (E): N 118.412 118.412 120.684 -2.272 RESID 79 (E): C 180.107 180.107 179.108 0.999 RESID 79 (E): CA 59.195 59.195 59.978 -0.783 RESID 79 (E): CB 28.714 28.714 29.408 -0.694 RESID 79 (E): H 8.196 8.196 8.095 0.101 RESID 80 (K): N 119.743 119.743 119.050 0.693 RESID 80 (K): C 179.000 179.000 179.080 -0.080 RESID 80 (K): CA 59.195 59.195 59.142 0.053 RESID 80 (K): CB 31.424 31.424 32.281 -0.857 RESID 80 (K): H 7.743 7.743 7.452 0.291 RESID 81 (L): N 119.713 119.713 120.780 -1.067 RESID 81 (L): C 179.110 179.110 179.979 -0.869 RESID 81 (L): CA 58.113 58.113 57.705 0.408 RESID 81 (L): CB 40.550 40.550 41.346 -0.796 RESID 81 (L): H 8.196 8.196 7.568 0.628 RESID 82 (I): N 119.985 119.985 118.647 1.338 RESID 82 (I): C 178.100 178.100 178.507 -0.407 RESID 82 (I): CA 65.810 65.810 65.084 0.726 RESID 82 (I): CB 36.672 36.672 37.424 -0.752 RESID 82 (I): H 8.345 8.345 7.888 0.457 RESID 83 (E): N 118.503 118.503 119.199 -0.696 RESID 83 (E): CA 59.100 59.100 58.870 0.230 RESID 83 (E): CB 28.780 28.780 29.658 -0.878 RESID 83 (E): H 7.764 7.764 7.784 -0.020 RESID 87 (P): C 177.200 177.200 176.559 0.641 RESID 87 (P): CA 63.800 63.800 63.587 0.213 RESID 87 (P): CB 31.230 31.230 31.739 -0.510 RESID 88 (A): N 120.979 120.979 121.984 -1.005 RESID 88 (A): C 179.750 179.750 176.742 3.008 RESID 88 (A): CA 52.588 52.588 52.270 0.318 RESID 88 (A): CB 18.124 18.124 18.268 -0.144 RESID 88 (A): H 8.054 8.054 8.009 0.045 RESID 89 (R): N 118.479 118.479 120.905 -2.426 RESID 89 (R): CA 55.810 55.810 54.965 0.845 RESID 89 (R): CB 29.042 29.042 31.379 -2.337 RESID 89 (R): H 7.903 7.903 8.248 -0.345 RESID 105 (K): C 176.040 176.040 176.498 -0.458 RESID 105 (K): CA 56.102 56.102 55.775 0.327 RESID 105 (K): CB 31.950 31.950 31.125 0.825 RESID 106 (I): N 123.032 123.032 121.693 1.339 RESID 106 (I): C 175.260 175.260 175.765 -0.505 RESID 106 (I): CA 61.169 61.169 61.615 -0.446 RESID 106 (I): CB 37.807 37.807 38.150 -0.343 RESID 106 (I): H 8.066 8.066 8.099 -0.033 N HA C CA CB H RESID 3 (I): -1.390 ----- -0.852 0.339 -0.185 -0.098 RESID 4 (V): 2.231 ----- ----- -1.673 -0.211 -0.417 RESID 9 (N): ----- ----- -0.526 -2.380 ----- ----- RESID 10 (K): 0.571 ----- -0.654 0.353 -1.563 0.212 RESID 11 (E): -1.103 ----- 0.388 -0.076 -1.077 0.658 RESID 12 (L): -2.216 ----- ----- -0.573 -1.032 0.083 RESID 13 (L): ----- ----- -0.407 -0.921 -0.112 ----- RESID 14 (L): -2.962 ----- 0.122 0.067 -1.755 0.398 RESID 15 (K): -1.026 ----- -0.180 -0.998 -1.104 -0.295 RESID 16 (K): -0.223 ----- ----- -0.774 ----- -0.081 RESID 17 (I): 1.762 ----- -0.165 0.543 -1.212 0.458 RESID 18 (D): -0.730 ----- 0.775 0.027 -1.552 0.379 RESID 19 (S): 0.694 ----- 0.338 0.569 ----- 0.168 RESID 20 (L): 0.345 ----- 0.911 -0.833 -1.910 0.258 RESID 21 (I): 4.787 ----- ----- 0.884 0.130 0.581 RESID 22 (E): ----- ----- -2.925 -0.359 -0.629 ----- RESID 23 (A): -1.583 ----- ----- -0.109 -1.133 -0.673 RESID 24 (I): ----- ----- 1.185 -1.079 -1.777 ----- RESID 25 (K): 1.080 ----- -0.132 1.710 -0.604 0.731 RESID 26 (K): 0.074 ----- ----- 0.782 -0.619 0.205 RESID 28 (I): ----- ----- 0.503 2.395 -0.745 ----- RESID 29 (A): -2.055 ----- 1.241 -0.650 -0.925 0.090 RESID 30 (E): -0.300 ----- 0.795 -0.505 -1.171 -0.324 RESID 31 (F): -0.464 ----- 2.044 -3.996 0.193 0.111 RESID 32 (D): 0.739 ----- 0.872 0.425 -1.284 0.482 RESID 33 (V): -0.042 ----- ----- -0.596 -1.240 -0.287 RESID 34 (V): ----- ----- 1.295 -0.424 -0.293 ----- RESID 35 (K): -0.974 ----- -0.081 1.528 -1.190 1.061 RESID 36 (E): -0.257 ----- 0.589 0.618 -1.032 -0.026 RESID 37 (S): 0.772 ----- 0.115 -0.901 -0.675 0.126 RESID 38 (V): 4.229 ----- 0.654 0.313 -0.808 0.401 RESID 39 (N): 0.874 ----- ----- 0.550 -0.044 0.560 RESID 41 (L): ----- ----- 0.028 0.180 -0.354 ----- RESID 42 (S): -2.097 ----- ----- -0.912 -0.577 0.272 RESID 43 (E): ----- ----- -0.147 -0.599 -0.452 ----- RESID 44 (K): 3.688 ----- -0.238 1.228 -0.209 0.621 RESID 45 (A): -3.409 ----- -2.262 -0.785 -1.070 0.570 RESID 46 (K): -4.163 ----- -0.001 0.493 0.122 -0.927 RESID 47 (T): -8.067 ----- -0.642 -2.348 1.190 -0.400 RESID 48 (D): 1.797 ----- ----- -0.175 -1.210 0.304 RESID 49 (P): ----- ----- 0.876 -1.423 -0.613 ----- RESID 50 (Q): 0.065 ----- 0.838 -0.366 -0.188 -0.355 RESID 51 (A): 1.742 ----- ----- -0.361 -0.947 -1.461 RESID 52 (A): -1.106 ----- 0.425 0.196 -1.077 -0.563 RESID 53 (E): -0.123 ----- ----- 0.336 -0.609 -0.010 RESID 56 (N): ----- ----- 0.116 -0.004 -0.606 ----- RESID 57 (K): -0.050 ----- -2.658 -0.254 3.768 0.539 RESID 58 (L): 0.920 ----- -0.148 0.348 0.749 0.298 RESID 59 (I): -0.686 ----- ----- 1.849 -1.097 0.047 RESID 60 (E): 0.764 ----- 0.854 0.480 -0.535 0.632 RESID 61 (G): 2.496 ----- ----- 0.843 ----- 0.618 RESID 62 (Y): -1.488 ----- -3.106 1.833 0.035 0.940 RESID 63 (T): -1.647 ----- 0.483 -0.419 0.342 0.048 RESID 64 (Y): -2.526 ----- 0.217 1.751 1.480 0.976 RESID 65 (G): 0.253 ----- -0.337 -0.871 ----- 0.302 RESID 66 (E): -4.867 ----- ----- ----- ----- 0.106 RESID 68 (R): ----- ----- 1.589 1.551 -1.365 ----- RESID 69 (K): -0.880 ----- ----- -1.247 -1.320 0.196 RESID 72 (D): ----- ----- 1.243 -0.405 -1.050 ----- RESID 73 (S): -0.723 ----- 0.571 -0.402 0.074 0.031 RESID 74 (A): -1.642 ----- ----- 0.293 -1.582 0.394 RESID 75 (L): ----- ----- 0.133 0.833 -0.894 ----- RESID 76 (S): -2.250 ----- ----- -0.903 -0.138 -0.098 RESID 77 (K): ----- ----- -0.076 -0.987 -1.092 ----- RESID 78 (I): -0.336 ----- 2.259 2.126 0.441 0.575 RESID 79 (E): -2.272 ----- 0.999 -0.783 -0.694 0.101 RESID 80 (K): 0.693 ----- -0.080 0.053 -0.857 0.291 RESID 81 (L): -1.067 ----- -0.869 0.408 -0.796 0.628 RESID 82 (I): 1.338 ----- -0.407 0.726 -0.752 0.457 RESID 83 (E): -0.696 ----- ----- 0.230 -0.878 -0.020 RESID 87 (P): ----- ----- 0.641 0.213 -0.510 ----- RESID 88 (A): -1.005 ----- 3.008 0.318 -0.144 0.045 RESID 89 (R): -2.426 ----- ----- 0.845 -2.337 -0.345 RESID 105 (K): ----- ----- -0.458 0.327 0.825 ----- RESID 106 (I): 1.339 ----- -0.505 -0.446 -0.343 -0.033 DATA CS_STAT_INFO N RMS: 2.135 ppm Count: 59 Average Difference: 0.434 +/- 2.109 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.122 ppm Count: 56 Average Difference: -0.132 +/- 1.124 ppm DATA CS_STAT_INFO CA RMS: 1.065 ppm Count: 75 Average Difference: 0.046 +/- 1.071 ppm DATA CS_STAT_INFO CB RMS: 1.214 ppm Count: 70 Average Difference: 0.511 +/- 1.109 ppm DATA CS_STAT_INFO HN RMS: 0.482 ppm Count: 59 Average Difference: -0.162 +/- 0.458 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (S): C 175.116 175.116 176.103 -0.987 RESID 2 (S): CA 58.724 58.724 59.694 -0.971 RESID 2 (S): CB 68.486 68.486 63.769 4.717 RESID 3 (I): N 121.831 121.831 123.425 -1.594 RESID 3 (I): C 177.161 177.161 177.394 -0.233 RESID 3 (I): CA 63.327 63.327 63.338 -0.011 RESID 3 (I): CB 37.515 37.515 37.937 -0.422 RESID 3 (I): H 7.879 7.879 8.191 -0.312 RESID 4 (V): N 121.833 121.833 119.630 2.203 RESID 4 (V): CA 63.551 63.551 64.995 -1.444 RESID 4 (V): CB 31.312 31.312 31.449 -0.137 RESID 4 (V): H 7.865 7.865 8.184 -0.319 RESID 9 (N): C 176.669 176.669 177.110 -0.441 RESID 9 (N): CA 54.193 54.193 56.442 -2.249 RESID 10 (K): N 120.745 120.745 120.801 -0.056 RESID 10 (K): C 178.083 178.083 178.729 -0.646 RESID 10 (K): CA 59.382 59.382 59.223 0.159 RESID 10 (K): CB 30.722 30.722 32.239 -1.517 RESID 10 (K): H 8.283 8.283 8.106 0.177 RESID 11 (E): N 118.409 118.409 119.392 -0.983 RESID 11 (E): C 178.993 178.993 178.697 0.296 RESID 11 (E): CA 59.182 59.182 59.359 -0.177 RESID 11 (E): CB 28.648 28.648 29.764 -1.116 RESID 11 (E): H 8.194 8.194 7.787 0.407 RESID 12 (L): N 119.122 119.122 121.175 -2.053 RESID 12 (L): CA 57.650 57.650 58.129 -0.479 RESID 12 (L): CB 40.880 40.880 42.003 -1.123 RESID 12 (L): H 7.911 7.911 7.740 0.171 RESID 13 (L): C 178.370 178.370 178.720 -0.350 RESID 13 (L): CA 57.221 57.221 58.027 -0.806 RESID 13 (L): CB 41.098 41.098 41.463 -0.365 RESID 14 (L): N 117.947 117.947 121.232 -3.285 RESID 14 (L): C 178.800 178.800 178.685 0.115 RESID 14 (L): CA 58.142 58.142 58.415 -0.273 RESID 14 (L): CB 39.913 39.913 41.687 -1.774 RESID 14 (L): H 8.182 8.182 7.759 0.423 RESID 15 (K): N 117.826 117.826 118.261 -0.435 RESID 15 (K): C 178.890 178.890 179.115 -0.225 RESID 15 (K): CA 59.034 59.034 59.996 -0.962 RESID 15 (K): CB 31.015 31.015 32.086 -1.071 RESID 15 (K): H 8.016 8.016 7.937 0.079 RESID 16 (K): N 119.743 119.743 119.942 -0.199 RESID 16 (K): CA 58.395 58.395 58.984 -0.589 RESID 16 (K): H 7.743 7.743 7.829 -0.086 RESID 17 (I): N 120.972 120.972 119.442 1.530 RESID 17 (I): C 177.354 177.354 177.433 -0.079 RESID 17 (I): CA 65.323 65.323 64.848 0.475 RESID 17 (I): CB 36.470 36.470 37.787 -1.317 RESID 17 (I): H 8.197 8.197 7.857 0.340 RESID 18 (D): N 120.128 120.128 120.935 -0.807 RESID 18 (D): C 179.507 179.507 178.766 0.741 RESID 18 (D): CA 57.800 57.800 57.792 0.008 RESID 18 (D): CB 39.368 39.368 40.970 -1.602 RESID 18 (D): H 8.528 8.528 7.992 0.536 RESID 19 (S): N 115.707 115.707 115.185 0.522 RESID 19 (S): C 176.851 176.851 176.559 0.292 RESID 19 (S): CA 61.650 61.650 61.027 0.623 RESID 19 (S): H 8.034 8.034 7.954 0.080 RESID 20 (L): N 124.274 124.274 123.622 0.652 RESID 20 (L): C 179.036 179.036 178.024 1.012 RESID 20 (L): CA 57.250 57.250 58.425 -1.175 RESID 20 (L): CB 39.828 39.828 42.047 -2.219 RESID 20 (L): H 7.673 7.673 7.442 0.231 RESID 21 (I): N 119.928 119.928 114.622 5.306 RESID 21 (I): CA 65.880 65.880 64.738 1.142 RESID 21 (I): CB 37.130 37.130 37.332 -0.202 RESID 21 (I): H 8.234 8.234 7.647 0.587 RESID 22 (E): C 176.187 176.187 178.970 -2.783 RESID 22 (E): CA 59.220 59.220 59.424 -0.204 RESID 22 (E): CB 28.710 28.710 29.118 -0.408 RESID 23 (A): N 120.687 120.687 122.277 -1.590 RESID 23 (A): CA 54.776 54.776 55.111 -0.334 RESID 23 (A): CB 17.269 17.269 18.401 -1.132 RESID 23 (A): H 7.552 7.552 8.042 -0.490 RESID 24 (I): C 178.800 178.800 177.890 0.910 RESID 24 (I): CA 64.460 64.460 65.098 -0.638 RESID 24 (I): CB 36.228 36.228 37.720 -1.492 RESID 25 (K): N 120.633 120.633 120.093 0.540 RESID 25 (K): C 178.897 178.897 178.844 0.053 RESID 25 (K): CA 60.480 60.480 59.009 1.471 RESID 25 (K): CB 31.340 31.340 31.946 -0.606 RESID 25 (K): H 8.624 8.624 8.097 0.527 RESID 26 (K): N 119.711 119.711 119.508 0.203 RESID 26 (K): CA 59.290 59.290 58.337 0.953 RESID 26 (K): CB 31.410 31.410 31.750 -0.340 RESID 26 (K): H 7.744 7.744 7.436 0.308 RESID 28 (I): C 177.780 177.780 177.382 0.398 RESID 28 (I): CA 66.300 66.300 64.025 2.275 RESID 28 (I): CB 36.820 36.820 37.615 -0.795 RESID 29 (A): N 120.160 120.160 122.284 -2.124 RESID 29 (A): C 181.050 181.050 179.773 1.277 RESID 29 (A): CA 54.758 54.758 55.462 -0.704 RESID 29 (A): CB 17.138 17.138 18.049 -0.911 RESID 29 (A): H 7.549 7.549 7.498 0.051 RESID 30 (E): N 118.889 118.889 119.461 -0.572 RESID 30 (E): C 179.960 179.960 179.088 0.872 RESID 30 (E): CA 58.376 58.376 58.958 -0.582 RESID 30 (E): CB 28.056 28.056 29.055 -1.000 RESID 30 (E): H 7.949 7.949 8.190 -0.241 RESID 31 (F): N 118.579 118.579 118.864 -0.285 RESID 31 (F): C 180.110 180.110 178.030 2.080 RESID 31 (F): CA 58.076 58.076 62.106 -4.030 RESID 31 (F): CB 38.857 38.857 38.911 -0.054 RESID 31 (F): H 8.446 8.446 8.005 0.441 RESID 32 (D): N 120.756 120.756 119.715 1.041 RESID 32 (D): C 179.529 179.529 178.557 0.972 RESID 32 (D): CA 58.110 58.110 57.665 0.445 RESID 32 (D): CB 39.697 39.697 40.807 -1.110 RESID 32 (D): H 8.145 8.145 7.742 0.403 RESID 33 (V): N 120.860 120.860 120.418 0.442 RESID 33 (V): CA 65.870 65.870 66.697 -0.827 RESID 33 (V): CB 30.620 30.620 31.803 -1.183 RESID 33 (V): H 7.382 7.382 7.749 -0.367 RESID 34 (V): C 178.790 178.790 177.503 1.287 RESID 34 (V): CA 66.630 66.630 67.208 -0.578 RESID 34 (V): CB 30.700 30.700 31.066 -0.366 RESID 35 (K): N 118.960 118.960 120.303 -1.343 RESID 35 (K): C 178.650 178.650 178.917 -0.267 RESID 35 (K): CA 61.270 61.270 59.964 1.306 RESID 35 (K): CB 31.029 31.029 32.270 -1.241 RESID 35 (K): H 8.503 8.503 7.810 0.693 RESID 36 (E): N 118.266 118.266 118.463 -0.197 RESID 36 (E): C 179.507 179.507 179.057 0.450 RESID 36 (E): CA 59.297 59.297 58.699 0.598 RESID 36 (E): CB 28.319 28.319 29.399 -1.080 RESID 36 (E): H 7.635 7.635 7.683 -0.048 RESID 37 (S): N 116.774 116.774 116.083 0.691 RESID 37 (S): C 177.020 177.020 176.900 0.120 RESID 37 (S): CA 61.270 61.270 62.227 -0.957 RESID 37 (S): CB 62.454 62.454 63.091 -0.637 RESID 37 (S): H 8.315 8.315 8.147 0.168 RESID 38 (V): N 122.756 122.756 118.469 4.287 RESID 38 (V): C 178.115 178.115 177.237 0.878 RESID 38 (V): CA 66.460 66.460 66.125 0.335 RESID 38 (V): CB 30.358 30.358 30.960 -0.602 RESID 38 (V): H 8.513 8.513 8.144 0.369 RESID 39 (N): N 119.801 119.801 119.135 0.666 RESID 39 (N): CA 56.730 56.730 56.525 0.205 RESID 39 (N): CB 37.790 37.790 38.226 -0.436 RESID 39 (N): H 8.074 8.074 7.489 0.585 RESID 41 (L): C 178.720 178.720 178.689 0.031 RESID 41 (L): CA 57.747 57.747 57.837 -0.090 RESID 41 (L): CB 41.620 41.620 41.941 -0.321 RESID 42 (S): N 112.233 112.233 114.966 -2.733 RESID 42 (S): CA 61.270 61.270 62.501 -1.231 RESID 42 (S): CB 62.388 62.388 62.728 -0.340 RESID 42 (S): H 8.288 8.288 8.030 0.258 RESID 43 (E): C 178.560 178.560 178.653 -0.093 RESID 43 (E): CA 58.076 58.076 58.779 -0.703 RESID 43 (E): CB 28.790 28.790 29.419 -0.629 RESID 44 (K): N 120.772 120.772 119.104 1.668 RESID 44 (K): C 178.560 178.560 179.198 -0.638 RESID 44 (K): CA 58.405 58.405 58.546 -0.141 RESID 44 (K): CB 31.819 31.819 32.331 -0.512 RESID 44 (K): H 8.146 8.146 7.698 0.448 RESID 45 (A): N 119.546 119.546 121.994 -2.448 RESID 45 (A): C 177.160 177.160 179.638 -2.478 RESID 45 (A): CA 53.536 53.536 54.928 -1.392 RESID 45 (A): CB 17.604 17.604 18.143 -0.539 RESID 45 (A): H 8.461 8.461 8.319 0.142 RESID 46 (K): N 115.143 115.143 118.225 -3.082 RESID 46 (K): C 177.940 177.940 177.817 0.123 RESID 46 (K): CA 59.064 59.064 58.188 0.876 RESID 46 (K): CB 32.214 32.214 32.285 -0.071 RESID 46 (K): H 7.254 7.254 7.641 -0.387 RESID 47 (T): N 103.581 103.581 112.329 -8.748 RESID 47 (T): C 173.800 173.800 174.070 -0.270 RESID 47 (T): CA 61.038 61.038 63.039 -2.001 RESID 47 (T): CB 70.514 70.514 69.451 1.063 RESID 47 (T): H 7.385 7.385 7.539 -0.154 RESID 48 (D): N 122.666 122.666 120.933 1.733 RESID 48 (D): CA 50.418 50.418 50.947 -0.529 RESID 48 (D): CB 42.328 42.328 43.553 -1.225 RESID 48 (D): H 8.008 8.008 7.598 0.410 RESID 49 (P): C 179.640 179.640 178.747 0.893 RESID 49 (P): CA 64.197 64.197 65.532 -1.335 RESID 49 (P): CB 31.621 31.621 32.285 -0.664 RESID 50 (Q): N 118.077 118.077 118.010 0.067 RESID 50 (Q): C 179.180 179.180 178.288 0.892 RESID 50 (Q): CA 58.537 58.537 58.873 -0.337 RESID 50 (Q): CB 27.476 27.476 27.691 -0.215 RESID 50 (Q): H 8.305 8.305 8.691 -0.386 RESID 51 (A): N 123.795 123.795 122.126 1.669 RESID 51 (A): CA 54.391 54.391 54.762 -0.371 RESID 51 (A): CB 17.209 17.209 18.101 -0.892 RESID 51 (A): H 7.550 7.550 8.722 -1.172 RESID 52 (A): N 119.621 119.621 120.919 -1.298 RESID 52 (A): C 179.710 179.710 179.335 0.375 RESID 52 (A): CA 55.181 55.181 55.076 0.105 RESID 52 (A): CB 17.144 17.144 18.273 -1.129 RESID 52 (A): H 7.691 7.691 8.378 -0.687 RESID 53 (E): N 118.436 118.436 118.619 -0.183 RESID 53 (E): CA 59.099 59.099 58.807 0.292 RESID 53 (E): CB 28.648 28.648 29.320 -0.672 RESID 53 (E): H 7.900 7.900 7.789 0.111 RESID 56 (N): C 177.900 177.900 177.833 0.067 RESID 56 (N): CA 56.430 56.430 56.208 0.222 RESID 56 (N): CB 37.807 37.807 38.461 -0.654 RESID 57 (K): N 119.673 119.673 120.814 -1.141 RESID 57 (K): C 176.070 176.070 178.775 -2.705 RESID 57 (K): CA 58.669 58.669 59.151 -0.482 RESID 57 (K): CB 36.161 36.161 32.581 3.580 RESID 57 (K): H 8.211 8.211 7.717 0.494 RESID 58 (L): N 122.397 122.397 121.129 1.268 RESID 58 (L): C 178.800 178.800 179.251 -0.451 RESID 58 (L): CA 58.170 58.170 57.940 0.230 RESID 58 (L): CB 42.060 42.060 41.517 0.542 RESID 58 (L): H 8.039 8.039 8.002 0.037 RESID 59 (I): N 118.483 118.483 119.683 -1.200 RESID 59 (I): CA 65.740 65.740 64.149 1.591 RESID 59 (I): CB 37.000 37.000 38.069 -1.069 RESID 59 (I): H 8.181 8.181 8.385 -0.204 RESID 60 (E): N 121.209 121.209 120.275 0.934 RESID 60 (E): C 179.640 179.640 179.155 0.485 RESID 60 (E): CA 59.720 59.720 59.434 0.287 RESID 60 (E): CB 28.920 28.920 29.433 -0.513 RESID 60 (E): H 8.255 8.255 7.765 0.490 RESID 61 (G): N 109.751 109.751 106.993 2.758 RESID 61 (G): CA 48.050 48.050 46.915 1.135 RESID 61 (G): H 8.532 8.532 7.800 0.732 RESID 62 (Y): N 116.869 116.869 119.819 -2.950 RESID 62 (Y): C 175.430 175.430 178.252 -2.822 RESID 62 (Y): CA 61.560 61.560 60.689 0.871 RESID 62 (Y): CB 37.810 37.810 38.156 -0.346 RESID 62 (Y): H 8.153 8.153 7.816 0.337 RESID 63 (T): N 114.262 114.262 116.406 -2.144 RESID 63 (T): C 174.950 174.950 175.199 -0.249 RESID 63 (T): CA 64.850 64.850 64.291 0.559 RESID 63 (T): CB 68.770 68.770 69.006 -0.236 RESID 63 (T): H 7.701 7.701 7.507 0.194 RESID 64 (Y): N 116.321 116.321 120.346 -4.025 RESID 64 (Y): C 175.670 175.670 175.999 -0.329 RESID 64 (Y): CA 57.155 57.155 57.138 0.017 RESID 64 (Y): CB 39.320 39.320 37.232 2.088 RESID 64 (Y): H 8.111 8.111 7.434 0.677 RESID 65 (G): N 110.079 110.079 109.642 0.437 RESID 65 (G): C 174.440 174.440 174.910 -0.470 RESID 65 (G): CA 44.760 44.760 45.419 -0.659 RESID 65 (G): H 7.732 7.732 8.171 -0.439 RESID 66 (E): N 121.587 121.587 124.369 -2.782 RESID 66 (E): H 8.646 8.646 8.559 0.087 RESID 68 (R): C 179.340 179.340 178.528 0.812 RESID 68 (R): CA 59.800 59.800 58.827 0.973 RESID 68 (R): CB 28.594 28.594 30.162 -1.568 RESID 69 (K): N 118.590 118.590 119.589 -0.999 RESID 69 (K): CA 58.040 58.040 59.313 -1.273 RESID 69 (K): CB 30.818 30.818 32.173 -1.355 RESID 69 (K): H 7.692 7.692 7.362 0.330 RESID 72 (D): C 179.930 179.930 178.599 1.331 RESID 72 (D): CA 57.089 57.089 57.527 -0.438 RESID 72 (D): CB 39.650 39.650 40.649 -0.999 RESID 73 (S): N 115.050 115.050 115.963 -0.913 RESID 73 (S): C 177.130 177.130 176.374 0.756 RESID 73 (S): CA 61.001 61.001 61.606 -0.605 RESID 73 (S): CB 62.783 62.783 62.958 -0.175 RESID 73 (S): H 8.091 8.091 7.917 0.174 RESID 74 (A): N 122.962 122.962 124.527 -1.565 RESID 74 (A): CA 55.285 55.285 54.933 0.352 RESID 74 (A): CB 16.743 16.743 18.355 -1.613 RESID 74 (A): H 8.338 8.338 7.761 0.577 RESID 75 (L): C 179.350 179.350 179.017 0.333 RESID 75 (L): CA 58.076 58.076 57.325 0.751 RESID 75 (L): CB 39.847 39.847 40.925 -1.078 RESID 76 (S): N 113.256 113.256 114.788 -1.532 RESID 76 (S): CA 61.073 61.073 61.735 -0.662 RESID 76 (S): CB 62.322 62.322 62.920 -0.599 RESID 76 (S): H 7.978 7.978 7.797 0.181 RESID 77 (K): C 179.000 179.000 178.646 0.354 RESID 77 (K): CA 58.210 58.210 59.102 -0.892 RESID 77 (K): CB 31.230 31.230 32.245 -1.015 RESID 78 (I): N 119.678 119.678 119.936 -0.258 RESID 78 (I): C 179.980 179.980 178.143 1.837 RESID 78 (I): CA 66.039 66.039 63.853 2.186 RESID 78 (I): CB 37.350 37.350 36.935 0.415 RESID 78 (I): H 8.215 8.215 7.564 0.651 RESID 79 (E): N 118.412 118.412 120.174 -1.762 RESID 79 (E): C 180.107 180.107 179.018 1.089 RESID 79 (E): CA 59.195 59.195 59.516 -0.321 RESID 79 (E): CB 28.714 28.714 29.234 -0.520 RESID 79 (E): H 8.196 8.196 8.082 0.114 RESID 80 (K): N 119.743 119.743 119.499 0.244 RESID 80 (K): C 179.000 179.000 179.193 -0.193 RESID 80 (K): CA 59.195 59.195 59.389 -0.194 RESID 80 (K): CB 31.424 31.424 32.278 -0.854 RESID 80 (K): H 7.743 7.743 7.551 0.192 RESID 81 (L): N 119.713 119.713 121.504 -1.791 RESID 81 (L): C 179.110 179.110 179.173 -0.063 RESID 81 (L): CA 58.113 58.113 57.462 0.651 RESID 81 (L): CB 40.550 40.550 41.425 -0.875 RESID 81 (L): H 8.196 8.196 7.583 0.613 RESID 82 (I): N 119.985 119.985 117.893 2.092 RESID 82 (I): C 178.100 178.100 178.950 -0.850 RESID 82 (I): CA 65.810 65.810 65.004 0.806 RESID 82 (I): CB 36.672 36.672 37.617 -0.945 RESID 82 (I): H 8.345 8.345 7.826 0.519 RESID 83 (E): N 118.503 118.503 120.563 -2.060 RESID 83 (E): CA 59.100 59.100 58.554 0.546 RESID 83 (E): CB 28.780 28.780 29.105 -0.325 RESID 83 (E): H 7.764 7.764 8.057 -0.293 RESID 87 (P): C 177.200 177.200 176.486 0.714 RESID 87 (P): CA 63.800 63.800 63.560 0.240 RESID 87 (P): CB 31.230 31.230 31.796 -0.566 RESID 88 (A): N 120.979 120.979 119.629 1.350 RESID 88 (A): C 179.750 179.750 177.944 1.806 RESID 88 (A): CA 52.588 52.588 52.458 0.130 RESID 88 (A): CB 18.124 18.124 17.921 0.203 RESID 88 (A): H 8.054 8.054 8.034 0.020 RESID 89 (R): N 118.479 118.479 121.368 -2.889 RESID 89 (R): CA 55.810 55.810 55.797 0.013 RESID 89 (R): CB 29.042 29.042 29.235 -0.193 RESID 89 (R): H 7.903 7.903 8.644 -0.741 RESID 105 (K): C 176.040 176.040 175.522 0.518 RESID 105 (K): CA 56.102 56.102 55.203 0.899 RESID 105 (K): CB 31.950 31.950 34.310 -2.360 RESID 106 (I): N 123.032 123.032 115.897 7.135 RESID 106 (I): C 175.260 175.260 175.707 -0.447 RESID 106 (I): CA 61.169 61.169 60.813 0.356 RESID 106 (I): CB 37.807 37.807 38.427 -0.620 RESID 106 (I): H 8.066 8.066 8.074 -0.008 N HA C CA CB H RESID 3 (I): -1.594 ----- -0.233 -0.011 -0.422 -0.312 RESID 4 (V): 2.203 ----- ----- -1.444 -0.137 -0.319 RESID 9 (N): ----- ----- -0.441 -2.249 ----- ----- RESID 10 (K): -0.056 ----- -0.646 0.159 -1.517 0.177 RESID 11 (E): -0.983 ----- 0.296 -0.177 -1.116 0.407 RESID 12 (L): -2.053 ----- ----- -0.479 -1.123 0.171 RESID 13 (L): ----- ----- -0.350 -0.806 -0.365 ----- RESID 14 (L): -3.285 ----- 0.115 -0.273 -1.774 0.423 RESID 15 (K): -0.435 ----- -0.225 -0.962 -1.071 0.079 RESID 16 (K): -0.199 ----- ----- -0.589 ----- -0.086 RESID 17 (I): 1.530 ----- -0.079 0.475 -1.317 0.340 RESID 18 (D): -0.807 ----- 0.741 0.008 -1.602 0.536 RESID 19 (S): 0.522 ----- 0.292 0.623 ----- 0.080 RESID 20 (L): 0.652 ----- 1.012 -1.175 -2.219 0.231 RESID 21 (I): 5.306 ----- ----- 1.142 -0.202 0.587 RESID 22 (E): ----- ----- -2.783 -0.204 -0.408 ----- RESID 23 (A): -1.590 ----- ----- -0.334 -1.132 -0.490 RESID 24 (I): ----- ----- 0.910 -0.638 -1.492 ----- RESID 25 (K): 0.540 ----- 0.053 1.471 -0.606 0.527 RESID 26 (K): 0.203 ----- ----- 0.953 -0.340 0.308 RESID 28 (I): ----- ----- 0.398 2.275 -0.795 ----- RESID 29 (A): -2.124 ----- 1.277 -0.704 -0.911 0.051 RESID 30 (E): -0.572 ----- 0.872 -0.582 -1.000 -0.241 RESID 31 (F): -0.285 ----- 2.080 -4.030 -0.054 0.441 RESID 32 (D): 1.041 ----- 0.972 0.445 -1.110 0.403 RESID 33 (V): 0.442 ----- ----- -0.827 -1.183 -0.367 RESID 34 (V): ----- ----- 1.287 -0.578 -0.366 ----- RESID 35 (K): -1.343 ----- -0.267 1.306 -1.241 0.693 RESID 36 (E): -0.197 ----- 0.450 0.598 -1.080 -0.048 RESID 37 (S): 0.691 ----- 0.120 -0.957 -0.637 0.168 RESID 38 (V): 4.287 ----- 0.878 0.335 -0.602 0.369 RESID 39 (N): 0.666 ----- ----- 0.205 -0.436 0.585 RESID 41 (L): ----- ----- 0.031 -0.090 -0.321 ----- RESID 42 (S): -2.733 ----- ----- -1.231 -0.340 0.258 RESID 43 (E): ----- ----- -0.093 -0.703 -0.629 ----- RESID 44 (K): 1.668 ----- -0.638 -0.141 -0.512 0.448 RESID 45 (A): -2.448 ----- -2.478 -1.392 -0.539 0.142 RESID 46 (K): -3.082 ----- 0.123 0.876 -0.071 -0.387 RESID 47 (T): -8.748 ----- -0.270 -2.001 1.063 -0.154 RESID 48 (D): 1.733 ----- ----- -0.529 -1.225 0.410 RESID 49 (P): ----- ----- 0.893 -1.335 -0.664 ----- RESID 50 (Q): 0.067 ----- 0.892 -0.337 -0.215 -0.386 RESID 51 (A): 1.669 ----- ----- -0.371 -0.892 -1.172 RESID 52 (A): -1.298 ----- 0.375 0.105 -1.129 -0.687 RESID 53 (E): -0.183 ----- ----- 0.292 -0.672 0.111 RESID 56 (N): ----- ----- 0.067 0.222 -0.654 ----- RESID 57 (K): -1.141 ----- -2.705 -0.482 3.580 0.494 RESID 58 (L): 1.268 ----- -0.451 0.230 0.542 0.037 RESID 59 (I): -1.200 ----- ----- 1.591 -1.069 -0.204 RESID 60 (E): 0.934 ----- 0.485 0.287 -0.513 0.490 RESID 61 (G): 2.758 ----- ----- 1.135 ----- 0.732 RESID 62 (Y): -2.950 ----- -2.822 0.871 -0.346 0.337 RESID 63 (T): -2.144 ----- -0.249 0.559 -0.236 0.194 RESID 64 (Y): -4.025 ----- -0.329 0.017 2.088 0.677 RESID 65 (G): 0.437 ----- -0.470 -0.659 ----- -0.439 RESID 66 (E): -2.782 ----- ----- ----- ----- 0.087 RESID 68 (R): ----- ----- 0.812 0.973 -1.568 ----- RESID 69 (K): -0.999 ----- ----- -1.273 -1.355 0.330 RESID 72 (D): ----- ----- 1.331 -0.438 -0.999 ----- RESID 73 (S): -0.913 ----- 0.756 -0.605 -0.175 0.174 RESID 74 (A): -1.565 ----- ----- 0.352 -1.613 0.577 RESID 75 (L): ----- ----- 0.333 0.751 -1.078 ----- RESID 76 (S): -1.532 ----- ----- -0.662 -0.599 0.181 RESID 77 (K): ----- ----- 0.354 -0.892 -1.015 ----- RESID 78 (I): -0.258 ----- 1.837 2.186 0.415 0.651 RESID 79 (E): -1.762 ----- 1.089 -0.321 -0.520 0.114 RESID 80 (K): 0.244 ----- -0.193 -0.194 -0.854 0.192 RESID 81 (L): -1.791 ----- -0.063 0.651 -0.875 0.613 RESID 82 (I): 2.092 ----- -0.850 0.806 -0.945 0.519 RESID 83 (E): -2.060 ----- ----- 0.546 -0.325 -0.293 RESID 87 (P): ----- ----- 0.714 0.240 -0.566 ----- RESID 88 (A): 1.350 ----- 1.806 0.130 0.203 0.020 RESID 89 (R): -2.889 ----- ----- 0.013 -0.193 -0.741 RESID 105 (K): ----- ----- 0.518 0.899 -2.360 ----- RESID 106 (I): 7.135 ----- -0.447 0.356 -0.620 -0.008 DATA CS_STAT_INFO N RMS: 2.359 ppm Count: 59 Average Difference: 0.383 +/- 2.348 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.035 ppm Count: 56 Average Difference: -0.109 +/- 1.039 ppm DATA CS_STAT_INFO CA RMS: 0.988 ppm Count: 75 Average Difference: 0.101 +/- 0.989 ppm DATA CS_STAT_INFO CB RMS: 1.196 ppm Count: 70 Average Difference: 0.562 +/- 1.063 ppm DATA CS_STAT_INFO HN RMS: 0.419 ppm Count: 59 Average Difference: -0.136 +/- 0.399 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (S): C 175.116 175.116 176.030 -0.914 RESID 2 (S): CA 58.724 58.724 60.055 -1.331 RESID 2 (S): CB 68.486 68.486 63.333 5.153 RESID 3 (I): N 121.831 121.831 123.708 -1.877 RESID 3 (I): C 177.161 177.161 177.307 -0.146 RESID 3 (I): CA 63.327 63.327 63.367 -0.040 RESID 3 (I): CB 37.515 37.515 37.818 -0.303 RESID 3 (I): H 7.879 7.879 7.984 -0.105 RESID 4 (V): N 121.833 121.833 117.893 3.940 RESID 4 (V): CA 63.551 63.551 64.928 -1.377 RESID 4 (V): CB 31.312 31.312 31.303 0.009 RESID 4 (V): H 7.865 7.865 7.934 -0.069 RESID 9 (N): C 176.669 176.669 177.130 -0.461 RESID 9 (N): CA 54.193 54.193 56.566 -2.373 RESID 10 (K): N 120.745 120.745 120.325 0.420 RESID 10 (K): C 178.083 178.083 178.610 -0.527 RESID 10 (K): CA 59.382 59.382 59.207 0.175 RESID 10 (K): CB 30.722 30.722 32.279 -1.556 RESID 10 (K): H 8.283 8.283 7.979 0.304 RESID 11 (E): N 118.409 118.409 119.681 -1.272 RESID 11 (E): C 178.993 178.993 178.671 0.322 RESID 11 (E): CA 59.182 59.182 59.181 0.001 RESID 11 (E): CB 28.648 28.648 29.706 -1.058 RESID 11 (E): H 8.194 8.194 7.449 0.745 RESID 12 (L): N 119.122 119.122 121.247 -2.125 RESID 12 (L): CA 57.650 57.650 58.236 -0.586 RESID 12 (L): CB 40.880 40.880 41.898 -1.018 RESID 12 (L): H 7.911 7.911 7.752 0.159 RESID 13 (L): C 178.370 178.370 178.841 -0.471 RESID 13 (L): CA 57.221 57.221 58.214 -0.993 RESID 13 (L): CB 41.098 41.098 40.706 0.392 RESID 14 (L): N 117.947 117.947 121.305 -3.358 RESID 14 (L): C 178.800 178.800 178.620 0.180 RESID 14 (L): CA 58.142 58.142 58.129 0.013 RESID 14 (L): CB 39.913 39.913 41.483 -1.569 RESID 14 (L): H 8.182 8.182 7.757 0.425 RESID 15 (K): N 117.826 117.826 119.291 -1.465 RESID 15 (K): C 178.890 178.890 179.162 -0.272 RESID 15 (K): CA 59.034 59.034 60.140 -1.106 RESID 15 (K): CB 31.015 31.015 32.167 -1.152 RESID 15 (K): H 8.016 8.016 8.086 -0.070 RESID 16 (K): N 119.743 119.743 119.620 0.123 RESID 16 (K): CA 58.395 58.395 58.866 -0.471 RESID 16 (K): H 7.743 7.743 8.076 -0.333 RESID 17 (I): N 120.972 120.972 119.494 1.478 RESID 17 (I): C 177.354 177.354 177.689 -0.335 RESID 17 (I): CA 65.323 65.323 65.069 0.254 RESID 17 (I): CB 36.470 36.470 37.693 -1.223 RESID 17 (I): H 8.197 8.197 8.290 -0.093 RESID 18 (D): N 120.128 120.128 120.671 -0.543 RESID 18 (D): C 179.507 179.507 178.577 0.930 RESID 18 (D): CA 57.800 57.800 57.799 0.001 RESID 18 (D): CB 39.368 39.368 40.928 -1.560 RESID 18 (D): H 8.528 8.528 8.139 0.389 RESID 19 (S): N 115.707 115.707 115.911 -0.204 RESID 19 (S): C 176.851 176.851 176.366 0.485 RESID 19 (S): CA 61.650 61.650 61.690 -0.040 RESID 19 (S): H 8.034 8.034 7.831 0.203 RESID 20 (L): N 124.274 124.274 123.600 0.674 RESID 20 (L): C 179.036 179.036 177.856 1.180 RESID 20 (L): CA 57.250 57.250 58.131 -0.881 RESID 20 (L): CB 39.828 39.828 41.815 -1.987 RESID 20 (L): H 7.673 7.673 7.564 0.109 RESID 21 (I): N 119.928 119.928 114.720 5.208 RESID 21 (I): CA 65.880 65.880 64.791 1.089 RESID 21 (I): CB 37.130 37.130 37.295 -0.165 RESID 21 (I): H 8.234 8.234 7.607 0.627 RESID 22 (E): C 176.187 176.187 178.649 -2.462 RESID 22 (E): CA 59.220 59.220 59.415 -0.195 RESID 22 (E): CB 28.710 28.710 29.630 -0.920 RESID 23 (A): N 120.687 120.687 122.286 -1.599 RESID 23 (A): CA 54.776 54.776 55.223 -0.447 RESID 23 (A): CB 17.269 17.269 18.263 -0.994 RESID 23 (A): H 7.552 7.552 8.134 -0.582 RESID 24 (I): C 178.800 178.800 177.912 0.888 RESID 24 (I): CA 64.460 64.460 64.730 -0.270 RESID 24 (I): CB 36.228 36.228 37.471 -1.243 RESID 25 (K): N 120.633 120.633 120.149 0.484 RESID 25 (K): C 178.897 178.897 179.061 -0.164 RESID 25 (K): CA 60.480 60.480 59.228 1.252 RESID 25 (K): CB 31.340 31.340 32.061 -0.721 RESID 25 (K): H 8.624 8.624 7.994 0.630 RESID 26 (K): N 119.711 119.711 119.113 0.598 RESID 26 (K): CA 59.290 59.290 58.295 0.995 RESID 26 (K): CB 31.410 31.410 32.153 -0.743 RESID 26 (K): H 7.744 7.744 7.553 0.191 RESID 28 (I): C 177.780 177.780 177.087 0.693 RESID 28 (I): CA 66.300 66.300 63.643 2.657 RESID 28 (I): CB 36.820 36.820 37.666 -0.846 RESID 29 (A): N 120.160 120.160 122.294 -2.134 RESID 29 (A): C 181.050 181.050 179.790 1.260 RESID 29 (A): CA 54.758 54.758 55.429 -0.671 RESID 29 (A): CB 17.138 17.138 18.113 -0.975 RESID 29 (A): H 7.549 7.549 7.426 0.123 RESID 30 (E): N 118.889 118.889 118.724 0.165 RESID 30 (E): C 179.960 179.960 178.861 1.099 RESID 30 (E): CA 58.376 58.376 58.479 -0.103 RESID 30 (E): CB 28.056 28.056 29.224 -1.168 RESID 30 (E): H 7.949 7.949 8.288 -0.339 RESID 31 (F): N 118.579 118.579 121.117 -2.538 RESID 31 (F): C 180.110 180.110 177.109 3.001 RESID 31 (F): CA 58.076 58.076 61.338 -3.262 RESID 31 (F): CB 38.857 38.857 39.084 -0.227 RESID 31 (F): H 8.446 8.446 8.440 0.006 RESID 32 (D): N 120.756 120.756 119.499 1.257 RESID 32 (D): C 179.529 179.529 178.550 0.979 RESID 32 (D): CA 58.110 58.110 57.741 0.369 RESID 32 (D): CB 39.697 39.697 40.881 -1.184 RESID 32 (D): H 8.145 8.145 7.812 0.333 RESID 33 (V): N 120.860 120.860 120.441 0.419 RESID 33 (V): CA 65.870 65.870 66.137 -0.267 RESID 33 (V): CB 30.620 30.620 31.760 -1.140 RESID 33 (V): H 7.382 7.382 7.412 -0.030 RESID 34 (V): C 178.790 178.790 177.330 1.460 RESID 34 (V): CA 66.630 66.630 67.195 -0.565 RESID 34 (V): CB 30.700 30.700 31.170 -0.470 RESID 35 (K): N 118.960 118.960 119.635 -0.675 RESID 35 (K): C 178.650 178.650 178.894 -0.244 RESID 35 (K): CA 61.270 61.270 59.751 1.520 RESID 35 (K): CB 31.029 31.029 31.956 -0.927 RESID 35 (K): H 8.503 8.503 7.613 0.890 RESID 36 (E): N 118.266 118.266 118.797 -0.531 RESID 36 (E): C 179.507 179.507 179.039 0.468 RESID 36 (E): CA 59.297 59.297 58.911 0.386 RESID 36 (E): CB 28.319 28.319 29.340 -1.021 RESID 36 (E): H 7.635 7.635 7.519 0.116 RESID 37 (S): N 116.774 116.774 116.058 0.716 RESID 37 (S): C 177.020 177.020 176.904 0.116 RESID 37 (S): CA 61.270 61.270 62.210 -0.940 RESID 37 (S): CB 62.454 62.454 63.082 -0.628 RESID 37 (S): H 8.315 8.315 8.120 0.195 RESID 38 (V): N 122.756 122.756 118.747 4.009 RESID 38 (V): C 178.115 178.115 177.460 0.655 RESID 38 (V): CA 66.460 66.460 65.760 0.700 RESID 38 (V): CB 30.358 30.358 31.164 -0.806 RESID 38 (V): H 8.513 8.513 8.120 0.393 RESID 39 (N): N 119.801 119.801 118.749 1.052 RESID 39 (N): CA 56.730 56.730 56.349 0.381 RESID 39 (N): CB 37.790 37.790 38.285 -0.495 RESID 39 (N): H 8.074 8.074 7.543 0.531 RESID 41 (L): C 178.720 178.720 178.617 0.103 RESID 41 (L): CA 57.747 57.747 57.645 0.102 RESID 41 (L): CB 41.620 41.620 42.027 -0.407 RESID 42 (S): N 112.233 112.233 114.180 -1.947 RESID 42 (S): CA 61.270 61.270 62.183 -0.913 RESID 42 (S): CB 62.388 62.388 62.864 -0.476 RESID 42 (S): H 8.288 8.288 8.043 0.245 RESID 43 (E): C 178.560 178.560 177.666 0.894 RESID 43 (E): CA 58.076 58.076 59.035 -0.959 RESID 43 (E): CB 28.790 28.790 29.237 -0.447 RESID 44 (K): N 120.772 120.772 114.705 6.067 RESID 44 (K): C 178.560 178.560 176.575 1.985 RESID 44 (K): CA 58.405 58.405 56.871 1.534 RESID 44 (K): CB 31.819 31.819 32.317 -0.498 RESID 44 (K): H 8.146 8.146 7.470 0.676 RESID 45 (A): N 119.546 119.546 120.852 -1.306 RESID 45 (A): C 177.160 177.160 179.552 -2.392 RESID 45 (A): CA 53.536 53.536 53.775 -0.239 RESID 45 (A): CB 17.604 17.604 19.297 -1.693 RESID 45 (A): H 8.461 8.461 7.359 1.102 RESID 46 (K): N 115.143 115.143 118.088 -2.945 RESID 46 (K): C 177.940 177.940 177.560 0.380 RESID 46 (K): CA 59.064 59.064 58.389 0.674 RESID 46 (K): CB 32.214 32.214 32.503 -0.289 RESID 46 (K): H 7.254 7.254 7.797 -0.543 RESID 47 (T): N 103.581 103.581 108.050 -4.469 RESID 47 (T): C 173.800 173.800 174.707 -0.907 RESID 47 (T): CA 61.038 61.038 62.286 -1.248 RESID 47 (T): CB 70.514 70.514 68.806 1.708 RESID 47 (T): H 7.385 7.385 7.755 -0.370 RESID 48 (D): N 122.666 122.666 122.079 0.587 RESID 48 (D): CA 50.418 50.418 50.674 -0.256 RESID 48 (D): CB 42.328 42.328 43.543 -1.215 RESID 48 (D): H 8.008 8.008 7.605 0.403 RESID 49 (P): C 179.640 179.640 178.624 1.016 RESID 49 (P): CA 64.197 64.197 65.535 -1.338 RESID 49 (P): CB 31.621 31.621 32.305 -0.684 RESID 50 (Q): N 118.077 118.077 118.051 0.026 RESID 50 (Q): C 179.180 179.180 178.361 0.819 RESID 50 (Q): CA 58.537 58.537 58.708 -0.171 RESID 50 (Q): CB 27.476 27.476 27.770 -0.294 RESID 50 (Q): H 8.305 8.305 7.828 0.477 RESID 51 (A): N 123.795 123.795 122.362 1.433 RESID 51 (A): CA 54.391 54.391 54.739 -0.348 RESID 51 (A): CB 17.209 17.209 18.131 -0.922 RESID 51 (A): H 7.550 7.550 8.956 -1.406 RESID 52 (A): N 119.621 119.621 121.139 -1.518 RESID 52 (A): C 179.710 179.710 179.300 0.410 RESID 52 (A): CA 55.181 55.181 55.056 0.125 RESID 52 (A): CB 17.144 17.144 18.281 -1.137 RESID 52 (A): H 7.691 7.691 8.580 -0.889 RESID 53 (E): N 118.436 118.436 118.157 0.279 RESID 53 (E): CA 59.099 59.099 58.463 0.636 RESID 53 (E): CB 28.648 28.648 29.258 -0.610 RESID 53 (E): H 7.900 7.900 7.934 -0.034 RESID 56 (N): C 177.900 177.900 177.492 0.408 RESID 56 (N): CA 56.430 56.430 56.508 -0.078 RESID 56 (N): CB 37.807 37.807 38.416 -0.609 RESID 57 (K): N 119.673 119.673 119.679 -0.006 RESID 57 (K): C 176.070 176.070 178.876 -2.806 RESID 57 (K): CA 58.669 58.669 58.661 0.008 RESID 57 (K): CB 36.161 36.161 32.206 3.955 RESID 57 (K): H 8.211 8.211 7.511 0.700 RESID 58 (L): N 122.397 122.397 121.638 0.759 RESID 58 (L): C 178.800 178.800 178.778 0.022 RESID 58 (L): CA 58.170 58.170 57.600 0.570 RESID 58 (L): CB 42.060 42.060 41.215 0.845 RESID 58 (L): H 8.039 8.039 7.527 0.512 RESID 59 (I): N 118.483 118.483 118.774 -0.291 RESID 59 (I): CA 65.740 65.740 63.805 1.935 RESID 59 (I): CB 37.000 37.000 38.144 -1.144 RESID 59 (I): H 8.181 8.181 8.066 0.115 RESID 60 (E): N 121.209 121.209 120.180 1.029 RESID 60 (E): C 179.640 179.640 178.955 0.685 RESID 60 (E): CA 59.720 59.720 58.992 0.728 RESID 60 (E): CB 28.920 28.920 29.375 -0.455 RESID 60 (E): H 8.255 8.255 7.538 0.717 RESID 61 (G): N 109.751 109.751 106.425 3.326 RESID 61 (G): CA 48.050 48.050 46.530 1.520 RESID 61 (G): H 8.532 8.532 7.824 0.708 RESID 62 (Y): N 116.869 116.869 118.998 -2.129 RESID 62 (Y): C 175.430 175.430 178.953 -3.523 RESID 62 (Y): CA 61.560 61.560 58.614 2.946 RESID 62 (Y): CB 37.810 37.810 38.240 -0.430 RESID 62 (Y): H 8.153 8.153 7.293 0.860 RESID 63 (T): N 114.262 114.262 115.035 -0.773 RESID 63 (T): C 174.950 174.950 175.329 -0.379 RESID 63 (T): CA 64.850 64.850 66.048 -1.198 RESID 63 (T): CB 68.770 68.770 68.903 -0.133 RESID 63 (T): H 7.701 7.701 7.830 -0.129 RESID 64 (Y): N 116.321 116.321 122.438 -6.117 RESID 64 (Y): C 175.670 175.670 174.930 0.740 RESID 64 (Y): CA 57.155 57.155 56.423 0.732 RESID 64 (Y): CB 39.320 39.320 38.671 0.649 RESID 64 (Y): H 8.111 8.111 7.619 0.492 RESID 65 (G): N 110.079 110.079 109.263 0.816 RESID 65 (G): C 174.440 174.440 174.742 -0.302 RESID 65 (G): CA 44.760 44.760 44.866 -0.106 RESID 65 (G): H 7.732 7.732 7.483 0.249 RESID 66 (E): N 121.587 121.587 126.607 -5.020 RESID 66 (E): H 8.646 8.646 8.197 0.449 RESID 68 (R): C 179.340 179.340 178.100 1.240 RESID 68 (R): CA 59.800 59.800 58.501 1.299 RESID 68 (R): CB 28.594 28.594 30.241 -1.647 RESID 69 (K): N 118.590 118.590 119.864 -1.274 RESID 69 (K): CA 58.040 58.040 59.314 -1.274 RESID 69 (K): CB 30.818 30.818 32.134 -1.316 RESID 69 (K): H 7.692 7.692 7.245 0.447 RESID 72 (D): C 179.930 179.930 178.541 1.389 RESID 72 (D): CA 57.089 57.089 57.401 -0.312 RESID 72 (D): CB 39.650 39.650 40.656 -1.006 RESID 73 (S): N 115.050 115.050 116.089 -1.039 RESID 73 (S): C 177.130 177.130 176.376 0.754 RESID 73 (S): CA 61.001 61.001 61.453 -0.452 RESID 73 (S): CB 62.783 62.783 62.939 -0.156 RESID 73 (S): H 8.091 8.091 7.905 0.186 RESID 74 (A): N 122.962 122.962 124.252 -1.290 RESID 74 (A): CA 55.285 55.285 55.042 0.243 RESID 74 (A): CB 16.743 16.743 18.420 -1.677 RESID 74 (A): H 8.338 8.338 7.723 0.615 RESID 75 (L): C 179.350 179.350 178.819 0.531 RESID 75 (L): CA 58.076 58.076 57.245 0.831 RESID 75 (L): CB 39.847 39.847 40.975 -1.128 RESID 76 (S): N 113.256 113.256 115.119 -1.863 RESID 76 (S): CA 61.073 61.073 61.979 -0.906 RESID 76 (S): CB 62.322 62.322 62.569 -0.247 RESID 76 (S): H 7.978 7.978 7.947 0.031 RESID 77 (K): C 179.000 179.000 178.938 0.062 RESID 77 (K): CA 58.210 58.210 59.178 -0.968 RESID 77 (K): CB 31.230 31.230 32.222 -0.992 RESID 78 (I): N 119.678 119.678 119.704 -0.026 RESID 78 (I): C 179.980 179.980 178.040 1.940 RESID 78 (I): CA 66.039 66.039 63.871 2.168 RESID 78 (I): CB 37.350 37.350 36.929 0.421 RESID 78 (I): H 8.215 8.215 7.424 0.791 RESID 79 (E): N 118.412 118.412 120.585 -2.173 RESID 79 (E): C 180.107 180.107 178.976 1.131 RESID 79 (E): CA 59.195 59.195 59.803 -0.608 RESID 79 (E): CB 28.714 28.714 29.274 -0.560 RESID 79 (E): H 8.196 8.196 7.928 0.268 RESID 80 (K): N 119.743 119.743 119.449 0.294 RESID 80 (K): C 179.000 179.000 178.952 0.048 RESID 80 (K): CA 59.195 59.195 59.438 -0.243 RESID 80 (K): CB 31.424 31.424 32.252 -0.828 RESID 80 (K): H 7.743 7.743 7.618 0.125 RESID 81 (L): N 119.713 119.713 121.601 -1.888 RESID 81 (L): C 179.110 179.110 179.168 -0.058 RESID 81 (L): CA 58.113 58.113 57.650 0.463 RESID 81 (L): CB 40.550 40.550 41.275 -0.725 RESID 81 (L): H 8.196 8.196 7.679 0.517 RESID 82 (I): N 119.985 119.985 118.506 1.479 RESID 82 (I): C 178.100 178.100 177.839 0.261 RESID 82 (I): CA 65.810 65.810 65.567 0.243 RESID 82 (I): CB 36.672 36.672 37.395 -0.723 RESID 82 (I): H 8.345 8.345 8.089 0.256 RESID 83 (E): N 118.503 118.503 119.874 -1.371 RESID 83 (E): CA 59.100 59.100 59.100 0.000 RESID 83 (E): CB 28.780 28.780 29.697 -0.917 RESID 83 (E): H 7.764 7.764 7.992 -0.228 RESID 87 (P): C 177.200 177.200 177.925 -0.725 RESID 87 (P): CA 63.800 63.800 64.286 -0.486 RESID 87 (P): CB 31.230 31.230 32.447 -1.217 RESID 88 (A): N 120.979 120.979 120.824 0.155 RESID 88 (A): C 179.750 179.750 179.230 0.520 RESID 88 (A): CA 52.588 52.588 54.261 -1.673 RESID 88 (A): CB 18.124 18.124 17.488 0.636 RESID 88 (A): H 8.054 8.054 8.217 -0.163 RESID 89 (R): N 118.479 118.479 124.445 -5.966 RESID 89 (R): CA 55.810 55.810 56.893 -1.083 RESID 89 (R): CB 29.042 29.042 30.822 -1.780 RESID 89 (R): H 7.903 7.903 8.381 -0.478 RESID 105 (K): C 176.040 176.040 176.707 -0.667 RESID 105 (K): CA 56.102 56.102 55.495 0.607 RESID 105 (K): CB 31.950 31.950 32.854 -0.904 RESID 106 (I): N 123.032 123.032 121.484 1.548 RESID 106 (I): C 175.260 175.260 175.812 -0.552 RESID 106 (I): CA 61.169 61.169 61.249 -0.080 RESID 106 (I): CB 37.807 37.807 37.679 0.128 RESID 106 (I): H 8.066 8.066 8.457 -0.391 N HA C CA CB H RESID 3 (I): -1.877 ----- -0.146 -0.040 -0.303 -0.105 RESID 4 (V): 3.940 ----- ----- -1.377 0.009 -0.069 RESID 9 (N): ----- ----- -0.461 -2.373 ----- ----- RESID 10 (K): 0.420 ----- -0.527 0.175 -1.556 0.304 RESID 11 (E): -1.272 ----- 0.322 0.001 -1.058 0.745 RESID 12 (L): -2.125 ----- ----- -0.586 -1.018 0.159 RESID 13 (L): ----- ----- -0.471 -0.993 0.392 ----- RESID 14 (L): -3.358 ----- 0.180 0.013 -1.569 0.425 RESID 15 (K): -1.465 ----- -0.272 -1.106 -1.152 -0.070 RESID 16 (K): 0.123 ----- ----- -0.471 ----- -0.333 RESID 17 (I): 1.478 ----- -0.335 0.254 -1.223 -0.093 RESID 18 (D): -0.543 ----- 0.930 0.001 -1.560 0.389 RESID 19 (S): -0.204 ----- 0.485 -0.040 ----- 0.203 RESID 20 (L): 0.674 ----- 1.180 -0.881 -1.987 0.109 RESID 21 (I): 5.208 ----- ----- 1.089 -0.165 0.627 RESID 22 (E): ----- ----- -2.462 -0.195 -0.920 ----- RESID 23 (A): -1.599 ----- ----- -0.447 -0.994 -0.582 RESID 24 (I): ----- ----- 0.888 -0.270 -1.243 ----- RESID 25 (K): 0.484 ----- -0.164 1.252 -0.721 0.630 RESID 26 (K): 0.598 ----- ----- 0.995 -0.743 0.191 RESID 28 (I): ----- ----- 0.693 2.657 -0.846 ----- RESID 29 (A): -2.134 ----- 1.260 -0.671 -0.975 0.123 RESID 30 (E): 0.165 ----- 1.099 -0.103 -1.168 -0.339 RESID 31 (F): -2.538 ----- 3.001 -3.262 -0.227 0.006 RESID 32 (D): 1.257 ----- 0.979 0.369 -1.184 0.333 RESID 33 (V): 0.419 ----- ----- -0.267 -1.140 -0.030 RESID 34 (V): ----- ----- 1.460 -0.565 -0.470 ----- RESID 35 (K): -0.675 ----- -0.244 1.520 -0.927 0.890 RESID 36 (E): -0.531 ----- 0.468 0.386 -1.021 0.116 RESID 37 (S): 0.716 ----- 0.116 -0.940 -0.628 0.195 RESID 38 (V): 4.009 ----- 0.655 0.700 -0.806 0.393 RESID 39 (N): 1.052 ----- ----- 0.381 -0.495 0.531 RESID 41 (L): ----- ----- 0.103 0.102 -0.407 ----- RESID 42 (S): -1.947 ----- ----- -0.913 -0.476 0.245 RESID 43 (E): ----- ----- 0.894 -0.959 -0.447 ----- RESID 44 (K): 6.067 ----- 1.985 1.534 -0.498 0.676 RESID 45 (A): -1.306 ----- -2.392 -0.239 -1.693 1.102 RESID 46 (K): -2.945 ----- 0.380 0.674 -0.289 -0.543 RESID 47 (T): -4.469 ----- -0.907 -1.248 1.708 -0.370 RESID 48 (D): 0.587 ----- ----- -0.256 -1.215 0.403 RESID 49 (P): ----- ----- 1.016 -1.338 -0.684 ----- RESID 50 (Q): 0.026 ----- 0.819 -0.171 -0.294 0.477 RESID 51 (A): 1.433 ----- ----- -0.348 -0.922 -1.406 RESID 52 (A): -1.518 ----- 0.410 0.125 -1.137 -0.889 RESID 53 (E): 0.279 ----- ----- 0.636 -0.610 -0.034 RESID 56 (N): ----- ----- 0.408 -0.078 -0.609 ----- RESID 57 (K): -0.006 ----- -2.806 0.008 3.955 0.700 RESID 58 (L): 0.759 ----- 0.022 0.570 0.845 0.512 RESID 59 (I): -0.291 ----- ----- 1.935 -1.144 0.115 RESID 60 (E): 1.029 ----- 0.685 0.728 -0.455 0.717 RESID 61 (G): 3.326 ----- ----- 1.520 ----- 0.708 RESID 62 (Y): -2.129 ----- -3.523 2.946 -0.430 0.860 RESID 63 (T): -0.773 ----- -0.379 -1.198 -0.133 -0.129 RESID 64 (Y): -6.117 ----- 0.740 0.732 0.649 0.492 RESID 65 (G): 0.816 ----- -0.302 -0.106 ----- 0.249 RESID 66 (E): -5.020 ----- ----- ----- ----- 0.449 RESID 68 (R): ----- ----- 1.240 1.299 -1.647 ----- RESID 69 (K): -1.274 ----- ----- -1.274 -1.316 0.447 RESID 72 (D): ----- ----- 1.389 -0.312 -1.006 ----- RESID 73 (S): -1.039 ----- 0.754 -0.452 -0.156 0.186 RESID 74 (A): -1.290 ----- ----- 0.243 -1.677 0.615 RESID 75 (L): ----- ----- 0.531 0.831 -1.128 ----- RESID 76 (S): -1.863 ----- ----- -0.906 -0.247 0.031 RESID 77 (K): ----- ----- 0.062 -0.968 -0.992 ----- RESID 78 (I): -0.026 ----- 1.940 2.168 0.421 0.791 RESID 79 (E): -2.173 ----- 1.131 -0.608 -0.560 0.268 RESID 80 (K): 0.294 ----- 0.048 -0.243 -0.828 0.125 RESID 81 (L): -1.888 ----- -0.058 0.463 -0.725 0.517 RESID 82 (I): 1.479 ----- 0.261 0.243 -0.723 0.256 RESID 83 (E): -1.371 ----- ----- 0.000 -0.917 -0.228 RESID 87 (P): ----- ----- -0.725 -0.486 -1.217 ----- RESID 88 (A): 0.155 ----- 0.520 -1.673 0.636 -0.163 RESID 89 (R): -5.966 ----- ----- -1.083 -1.780 -0.478 RESID 105 (K): ----- ----- -0.667 0.607 -0.904 ----- RESID 106 (I): 1.548 ----- -0.552 -0.080 0.128 -0.391 DATA CS_STAT_INFO N RMS: 2.323 ppm Count: 59 Average Difference: 0.396 +/- 2.309 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.144 ppm Count: 56 Average Difference: -0.192 +/- 1.138 ppm DATA CS_STAT_INFO CA RMS: 1.045 ppm Count: 75 Average Difference: 0.049 +/- 1.051 ppm DATA CS_STAT_INFO CB RMS: 1.233 ppm Count: 70 Average Difference: 0.564 +/- 1.104 ppm DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 59 Average Difference: -0.187 +/- 0.460 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (S): C 175.116 175.116 176.160 -1.044 RESID 2 (S): CA 58.724 58.724 60.477 -1.753 RESID 2 (S): CB 68.486 68.486 63.129 5.357 RESID 3 (I): N 121.831 121.831 122.754 -0.923 RESID 3 (I): C 177.161 177.161 177.281 -0.120 RESID 3 (I): CA 63.327 63.327 63.384 -0.057 RESID 3 (I): CB 37.515 37.515 37.879 -0.364 RESID 3 (I): H 7.879 7.879 8.141 -0.262 RESID 4 (V): N 121.833 121.833 119.230 2.603 RESID 4 (V): CA 63.551 63.551 64.780 -1.229 RESID 4 (V): CB 31.312 31.312 31.302 0.010 RESID 4 (V): H 7.865 7.865 7.462 0.403 RESID 9 (N): C 176.669 176.669 177.178 -0.509 RESID 9 (N): CA 54.193 54.193 56.343 -2.150 RESID 10 (K): N 120.745 120.745 120.434 0.311 RESID 10 (K): C 178.083 178.083 178.805 -0.722 RESID 10 (K): CA 59.382 59.382 59.126 0.256 RESID 10 (K): CB 30.722 30.722 32.283 -1.562 RESID 10 (K): H 8.283 8.283 8.128 0.155 RESID 11 (E): N 118.409 118.409 119.211 -0.802 RESID 11 (E): C 178.993 178.993 178.609 0.384 RESID 11 (E): CA 59.182 59.182 59.222 -0.040 RESID 11 (E): CB 28.648 28.648 29.772 -1.124 RESID 11 (E): H 8.194 8.194 7.654 0.540 RESID 12 (L): N 119.122 119.122 121.427 -2.305 RESID 12 (L): CA 57.650 57.650 58.156 -0.506 RESID 12 (L): CB 40.880 40.880 41.953 -1.073 RESID 12 (L): H 7.911 7.911 7.543 0.368 RESID 13 (L): C 178.370 178.370 178.697 -0.327 RESID 13 (L): CA 57.221 57.221 57.930 -0.709 RESID 13 (L): CB 41.098 41.098 41.301 -0.203 RESID 14 (L): N 117.947 117.947 121.653 -3.706 RESID 14 (L): C 178.800 178.800 178.500 0.300 RESID 14 (L): CA 58.142 58.142 58.092 0.050 RESID 14 (L): CB 39.913 39.913 41.549 -1.636 RESID 14 (L): H 8.182 8.182 7.597 0.585 RESID 15 (K): N 117.826 117.826 119.268 -1.442 RESID 15 (K): C 178.890 178.890 178.960 -0.070 RESID 15 (K): CA 59.034 59.034 60.430 -1.396 RESID 15 (K): CB 31.015 31.015 32.106 -1.091 RESID 15 (K): H 8.016 8.016 8.258 -0.242 RESID 16 (K): N 119.743 119.743 119.562 0.181 RESID 16 (K): CA 58.395 58.395 59.159 -0.764 RESID 16 (K): H 7.743 7.743 7.522 0.221 RESID 17 (I): N 120.972 120.972 119.791 1.181 RESID 17 (I): C 177.354 177.354 177.834 -0.480 RESID 17 (I): CA 65.323 65.323 64.947 0.376 RESID 17 (I): CB 36.470 36.470 37.661 -1.191 RESID 17 (I): H 8.197 8.197 7.881 0.316 RESID 18 (D): N 120.128 120.128 120.488 -0.360 RESID 18 (D): C 179.507 179.507 178.520 0.987 RESID 18 (D): CA 57.800 57.800 57.425 0.374 RESID 18 (D): CB 39.368 39.368 40.715 -1.347 RESID 18 (D): H 8.528 8.528 8.404 0.124 RESID 19 (S): N 115.707 115.707 115.862 -0.155 RESID 19 (S): C 176.851 176.851 176.334 0.517 RESID 19 (S): CA 61.650 61.650 61.639 0.011 RESID 19 (S): H 8.034 8.034 7.706 0.328 RESID 20 (L): N 124.274 124.274 123.465 0.809 RESID 20 (L): C 179.036 179.036 177.771 1.265 RESID 20 (L): CA 57.250 57.250 58.278 -1.028 RESID 20 (L): CB 39.828 39.828 41.855 -2.027 RESID 20 (L): H 7.673 7.673 7.345 0.328 RESID 21 (I): N 119.928 119.928 116.456 3.472 RESID 21 (I): CA 65.880 65.880 64.987 0.893 RESID 21 (I): CB 37.130 37.130 37.003 0.127 RESID 21 (I): H 8.234 8.234 7.456 0.778 RESID 22 (E): C 176.187 176.187 179.049 -2.862 RESID 22 (E): CA 59.220 59.220 59.520 -0.300 RESID 22 (E): CB 28.710 28.710 29.246 -0.536 RESID 23 (A): N 120.687 120.687 122.218 -1.531 RESID 23 (A): CA 54.776 54.776 54.998 -0.222 RESID 23 (A): CB 17.269 17.269 18.317 -1.048 RESID 23 (A): H 7.552 7.552 7.897 -0.345 RESID 24 (I): C 178.800 178.800 177.651 1.149 RESID 24 (I): CA 64.460 64.460 65.555 -1.095 RESID 24 (I): CB 36.228 36.228 37.921 -1.693 RESID 25 (K): N 120.633 120.633 119.527 1.106 RESID 25 (K): C 178.897 178.897 179.074 -0.177 RESID 25 (K): CA 60.480 60.480 58.853 1.627 RESID 25 (K): CB 31.340 31.340 31.997 -0.657 RESID 25 (K): H 8.624 8.624 7.955 0.669 RESID 26 (K): N 119.711 119.711 119.605 0.106 RESID 26 (K): CA 59.290 59.290 58.434 0.855 RESID 26 (K): CB 31.410 31.410 32.066 -0.657 RESID 26 (K): H 7.744 7.744 7.643 0.101 RESID 28 (I): C 177.780 177.780 177.169 0.611 RESID 28 (I): CA 66.300 66.300 63.834 2.466 RESID 28 (I): CB 36.820 36.820 37.527 -0.707 RESID 29 (A): N 120.160 120.160 122.053 -1.893 RESID 29 (A): C 181.050 181.050 179.846 1.204 RESID 29 (A): CA 54.758 54.758 55.334 -0.576 RESID 29 (A): CB 17.138 17.138 18.029 -0.891 RESID 29 (A): H 7.549 7.549 7.352 0.197 RESID 30 (E): N 118.889 118.889 118.939 -0.050 RESID 30 (E): C 179.960 179.960 179.184 0.776 RESID 30 (E): CA 58.376 58.376 58.712 -0.336 RESID 30 (E): CB 28.056 28.056 29.124 -1.068 RESID 30 (E): H 7.949 7.949 8.264 -0.315 RESID 31 (F): N 118.579 118.579 118.339 0.240 RESID 31 (F): C 180.110 180.110 178.129 1.981 RESID 31 (F): CA 58.076 58.076 60.155 -2.079 RESID 31 (F): CB 38.857 38.857 38.126 0.731 RESID 31 (F): H 8.446 8.446 8.148 0.298 RESID 32 (D): N 120.756 120.756 119.892 0.864 RESID 32 (D): C 179.529 179.529 178.612 0.917 RESID 32 (D): CA 58.110 58.110 57.555 0.555 RESID 32 (D): CB 39.697 39.697 40.880 -1.183 RESID 32 (D): H 8.145 8.145 7.576 0.569 RESID 33 (V): N 120.860 120.860 121.260 -0.400 RESID 33 (V): CA 65.870 65.870 66.612 -0.742 RESID 33 (V): CB 30.620 30.620 32.011 -1.391 RESID 33 (V): H 7.382 7.382 7.581 -0.199 RESID 34 (V): C 178.790 178.790 177.605 1.185 RESID 34 (V): CA 66.630 66.630 66.847 -0.217 RESID 34 (V): CB 30.700 30.700 31.030 -0.330 RESID 35 (K): N 118.960 118.960 120.114 -1.154 RESID 35 (K): C 178.650 178.650 178.721 -0.071 RESID 35 (K): CA 61.270 61.270 59.874 1.395 RESID 35 (K): CB 31.029 31.029 32.260 -1.231 RESID 35 (K): H 8.503 8.503 7.557 0.946 RESID 36 (E): N 118.266 118.266 118.253 0.013 RESID 36 (E): C 179.507 179.507 178.809 0.698 RESID 36 (E): CA 59.297 59.297 58.491 0.806 RESID 36 (E): CB 28.319 28.319 29.308 -0.989 RESID 36 (E): H 7.635 7.635 7.715 -0.080 RESID 37 (S): N 116.774 116.774 115.698 1.076 RESID 37 (S): C 177.020 177.020 176.907 0.113 RESID 37 (S): CA 61.270 61.270 62.098 -0.828 RESID 37 (S): CB 62.454 62.454 63.146 -0.692 RESID 37 (S): H 8.315 8.315 8.054 0.261 RESID 38 (V): N 122.756 122.756 118.170 4.586 RESID 38 (V): C 178.115 178.115 177.344 0.771 RESID 38 (V): CA 66.460 66.460 65.737 0.723 RESID 38 (V): CB 30.358 30.358 31.118 -0.760 RESID 38 (V): H 8.513 8.513 8.104 0.409 RESID 39 (N): N 119.801 119.801 119.379 0.422 RESID 39 (N): CA 56.730 56.730 56.247 0.483 RESID 39 (N): CB 37.790 37.790 37.771 0.019 RESID 39 (N): H 8.074 8.074 7.519 0.555 RESID 41 (L): C 178.720 178.720 178.726 -0.006 RESID 41 (L): CA 57.747 57.747 57.740 0.007 RESID 41 (L): CB 41.620 41.620 42.010 -0.390 RESID 42 (S): N 112.233 112.233 114.529 -2.296 RESID 42 (S): CA 61.270 61.270 61.942 -0.672 RESID 42 (S): CB 62.388 62.388 62.959 -0.570 RESID 42 (S): H 8.288 8.288 8.063 0.225 RESID 43 (E): C 178.560 178.560 178.647 -0.087 RESID 43 (E): CA 58.076 58.076 58.848 -0.772 RESID 43 (E): CB 28.790 28.790 29.398 -0.608 RESID 44 (K): N 120.772 120.772 118.200 2.572 RESID 44 (K): C 178.560 178.560 179.177 -0.617 RESID 44 (K): CA 58.405 58.405 57.889 0.516 RESID 44 (K): CB 31.819 31.819 32.090 -0.271 RESID 44 (K): H 8.146 8.146 7.837 0.309 RESID 45 (A): N 119.546 119.546 121.845 -2.299 RESID 45 (A): C 177.160 177.160 179.389 -2.229 RESID 45 (A): CA 53.536 53.536 54.389 -0.853 RESID 45 (A): CB 17.604 17.604 18.177 -0.573 RESID 45 (A): H 8.461 8.461 8.231 0.230 RESID 46 (K): N 115.143 115.143 116.721 -1.578 RESID 46 (K): C 177.940 177.940 177.462 0.478 RESID 46 (K): CA 59.064 59.064 57.984 1.080 RESID 46 (K): CB 32.214 32.214 32.352 -0.138 RESID 46 (K): H 7.254 7.254 7.487 -0.233 RESID 47 (T): N 103.581 103.581 113.683 -10.102 RESID 47 (T): C 173.800 173.800 174.077 -0.277 RESID 47 (T): CA 61.038 61.038 62.621 -1.583 RESID 47 (T): CB 70.514 70.514 68.974 1.540 RESID 47 (T): H 7.385 7.385 7.444 -0.059 RESID 48 (D): N 122.666 122.666 121.233 1.433 RESID 48 (D): CA 50.418 50.418 51.250 -0.832 RESID 48 (D): CB 42.328 42.328 43.678 -1.351 RESID 48 (D): H 8.008 8.008 7.609 0.399 RESID 49 (P): C 179.640 179.640 178.418 1.222 RESID 49 (P): CA 64.197 64.197 65.332 -1.135 RESID 49 (P): CB 31.621 31.621 32.383 -0.762 RESID 50 (Q): N 118.077 118.077 118.600 -0.523 RESID 50 (Q): C 179.180 179.180 178.379 0.801 RESID 50 (Q): CA 58.537 58.537 58.339 0.198 RESID 50 (Q): CB 27.476 27.476 27.976 -0.500 RESID 50 (Q): H 8.305 8.305 8.065 0.240 RESID 51 (A): N 123.795 123.795 122.232 1.563 RESID 51 (A): CA 54.391 54.391 54.756 -0.365 RESID 51 (A): CB 17.209 17.209 18.179 -0.970 RESID 51 (A): H 7.550 7.550 9.155 -1.605 RESID 52 (A): N 119.621 119.621 120.547 -0.926 RESID 52 (A): C 179.710 179.710 179.226 0.484 RESID 52 (A): CA 55.181 55.181 54.947 0.234 RESID 52 (A): CB 17.144 17.144 18.325 -1.181 RESID 52 (A): H 7.691 7.691 8.399 -0.708 RESID 53 (E): N 118.436 118.436 118.227 0.209 RESID 53 (E): CA 59.099 59.099 58.568 0.531 RESID 53 (E): CB 28.648 28.648 29.286 -0.638 RESID 53 (E): H 7.900 7.900 7.759 0.141 RESID 56 (N): C 177.900 177.900 177.180 0.720 RESID 56 (N): CA 56.430 56.430 56.300 0.130 RESID 56 (N): CB 37.807 37.807 38.480 -0.673 RESID 57 (K): N 119.673 119.673 119.322 0.351 RESID 57 (K): C 176.070 176.070 178.712 -2.642 RESID 57 (K): CA 58.669 58.669 58.718 -0.049 RESID 57 (K): CB 36.161 36.161 32.236 3.925 RESID 57 (K): H 8.211 8.211 7.421 0.790 RESID 58 (L): N 122.397 122.397 121.773 0.624 RESID 58 (L): C 178.800 178.800 178.794 0.006 RESID 58 (L): CA 58.170 58.170 57.685 0.485 RESID 58 (L): CB 42.060 42.060 41.128 0.932 RESID 58 (L): H 8.039 8.039 8.011 0.028 RESID 59 (I): N 118.483 118.483 118.707 -0.224 RESID 59 (I): CA 65.740 65.740 64.056 1.684 RESID 59 (I): CB 37.000 37.000 38.153 -1.153 RESID 59 (I): H 8.181 8.181 8.020 0.161 RESID 60 (E): N 121.209 121.209 120.270 0.939 RESID 60 (E): C 179.640 179.640 178.785 0.855 RESID 60 (E): CA 59.720 59.720 59.105 0.615 RESID 60 (E): CB 28.920 28.920 29.377 -0.457 RESID 60 (E): H 8.255 8.255 7.518 0.737 RESID 61 (G): N 109.751 109.751 107.189 2.562 RESID 61 (G): CA 48.050 48.050 47.238 0.812 RESID 61 (G): H 8.532 8.532 8.033 0.499 RESID 62 (Y): N 116.869 116.869 119.233 -2.364 RESID 62 (Y): C 175.430 175.430 178.341 -2.911 RESID 62 (Y): CA 61.560 61.560 59.433 2.127 RESID 62 (Y): CB 37.810 37.810 37.538 0.272 RESID 62 (Y): H 8.153 8.153 7.041 1.112 RESID 63 (T): N 114.262 114.262 116.356 -2.094 RESID 63 (T): C 174.950 174.950 175.184 -0.234 RESID 63 (T): CA 64.850 64.850 65.717 -0.867 RESID 63 (T): CB 68.770 68.770 68.378 0.392 RESID 63 (T): H 7.701 7.701 7.305 0.396 RESID 64 (Y): N 116.321 116.321 119.732 -3.411 RESID 64 (Y): C 175.670 175.670 175.696 -0.026 RESID 64 (Y): CA 57.155 57.155 56.150 1.006 RESID 64 (Y): CB 39.320 39.320 36.697 2.623 RESID 64 (Y): H 8.111 8.111 7.610 0.501 RESID 65 (G): N 110.079 110.079 109.360 0.719 RESID 65 (G): C 174.440 174.440 174.774 -0.334 RESID 65 (G): CA 44.760 44.760 45.389 -0.629 RESID 65 (G): H 7.732 7.732 7.481 0.251 RESID 66 (E): N 121.587 121.587 126.165 -4.578 RESID 66 (E): H 8.646 8.646 8.455 0.191 RESID 68 (R): C 179.340 179.340 178.196 1.144 RESID 68 (R): CA 59.800 59.800 58.726 1.074 RESID 68 (R): CB 28.594 28.594 30.012 -1.418 RESID 69 (K): N 118.590 118.590 119.460 -0.870 RESID 69 (K): CA 58.040 58.040 59.042 -1.002 RESID 69 (K): CB 30.818 30.818 32.236 -1.418 RESID 69 (K): H 7.692 7.692 7.450 0.242 RESID 72 (D): C 179.930 179.930 178.641 1.289 RESID 72 (D): CA 57.089 57.089 57.396 -0.307 RESID 72 (D): CB 39.650 39.650 40.683 -1.033 RESID 73 (S): N 115.050 115.050 116.078 -1.028 RESID 73 (S): C 177.130 177.130 176.456 0.674 RESID 73 (S): CA 61.001 61.001 61.525 -0.524 RESID 73 (S): CB 62.783 62.783 63.054 -0.271 RESID 73 (S): H 8.091 8.091 8.176 -0.085 RESID 74 (A): N 122.962 122.962 124.647 -1.685 RESID 74 (A): CA 55.285 55.285 54.919 0.366 RESID 74 (A): CB 16.743 16.743 18.314 -1.571 RESID 74 (A): H 8.338 8.338 7.852 0.486 RESID 75 (L): C 179.350 179.350 178.635 0.715 RESID 75 (L): CA 58.076 58.076 57.501 0.575 RESID 75 (L): CB 39.847 39.847 41.365 -1.518 RESID 76 (S): N 113.256 113.256 115.569 -2.313 RESID 76 (S): CA 61.073 61.073 61.915 -0.842 RESID 76 (S): CB 62.322 62.322 62.590 -0.268 RESID 76 (S): H 7.978 7.978 7.822 0.156 RESID 77 (K): C 179.000 179.000 179.075 -0.075 RESID 77 (K): CA 58.210 58.210 59.122 -0.912 RESID 77 (K): CB 31.230 31.230 32.286 -1.056 RESID 78 (I): N 119.678 119.678 120.018 -0.340 RESID 78 (I): C 179.980 179.980 177.865 2.115 RESID 78 (I): CA 66.039 66.039 63.900 2.139 RESID 78 (I): CB 37.350 37.350 37.016 0.334 RESID 78 (I): H 8.215 8.215 7.617 0.598 RESID 79 (E): N 118.412 118.412 120.542 -2.130 RESID 79 (E): C 180.107 180.107 178.902 1.205 RESID 79 (E): CA 59.195 59.195 59.943 -0.748 RESID 79 (E): CB 28.714 28.714 29.387 -0.673 RESID 79 (E): H 8.196 8.196 8.157 0.039 RESID 80 (K): N 119.743 119.743 119.657 0.086 RESID 80 (K): C 179.000 179.000 179.375 -0.375 RESID 80 (K): CA 59.195 59.195 59.368 -0.173 RESID 80 (K): CB 31.424 31.424 32.229 -0.805 RESID 80 (K): H 7.743 7.743 7.599 0.144 RESID 81 (L): N 119.713 119.713 121.020 -1.307 RESID 81 (L): C 179.110 179.110 179.197 -0.087 RESID 81 (L): CA 58.113 58.113 57.759 0.354 RESID 81 (L): CB 40.550 40.550 41.251 -0.701 RESID 81 (L): H 8.196 8.196 7.645 0.551 RESID 82 (I): N 119.985 119.985 118.861 1.124 RESID 82 (I): C 178.100 178.100 178.481 -0.381 RESID 82 (I): CA 65.810 65.810 65.377 0.433 RESID 82 (I): CB 36.672 36.672 37.570 -0.898 RESID 82 (I): H 8.345 8.345 7.428 0.917 RESID 83 (E): N 118.503 118.503 119.148 -0.645 RESID 83 (E): CA 59.100 59.100 58.397 0.703 RESID 83 (E): CB 28.780 28.780 29.375 -0.595 RESID 83 (E): H 7.764 7.764 7.853 -0.089 RESID 87 (P): C 177.200 177.200 176.646 0.554 RESID 87 (P): CA 63.800 63.800 63.401 0.399 RESID 87 (P): CB 31.230 31.230 31.791 -0.561 RESID 88 (A): N 120.979 120.979 120.924 0.055 RESID 88 (A): C 179.750 179.750 177.067 2.683 RESID 88 (A): CA 52.588 52.588 52.500 0.088 RESID 88 (A): CB 18.124 18.124 17.611 0.513 RESID 88 (A): H 8.054 8.054 8.164 -0.110 RESID 89 (R): N 118.479 118.479 123.520 -5.041 RESID 89 (R): CA 55.810 55.810 54.843 0.967 RESID 89 (R): CB 29.042 29.042 31.906 -2.864 RESID 89 (R): H 7.903 7.903 8.192 -0.289 RESID 105 (K): C 176.040 176.040 176.040 0.000 RESID 105 (K): CA 56.102 56.102 56.380 -0.278 RESID 105 (K): CB 31.950 31.950 33.286 -1.336 RESID 106 (I): N 123.032 123.032 119.349 3.683 RESID 106 (I): C 175.260 175.260 174.195 1.065 RESID 106 (I): CA 61.169 61.169 60.440 0.729 RESID 106 (I): CB 37.807 37.807 40.341 -2.534 RESID 106 (I): H 8.066 8.066 7.682 0.384 N HA C CA CB H RESID 3 (I): -0.923 ----- -0.120 -0.057 -0.364 -0.262 RESID 4 (V): 2.603 ----- ----- -1.229 0.010 0.403 RESID 9 (N): ----- ----- -0.509 -2.150 ----- ----- RESID 10 (K): 0.311 ----- -0.722 0.256 -1.562 0.155 RESID 11 (E): -0.802 ----- 0.384 -0.040 -1.124 0.540 RESID 12 (L): -2.305 ----- ----- -0.506 -1.073 0.368 RESID 13 (L): ----- ----- -0.327 -0.709 -0.203 ----- RESID 14 (L): -3.706 ----- 0.300 0.050 -1.636 0.585 RESID 15 (K): -1.442 ----- -0.070 -1.396 -1.091 -0.242 RESID 16 (K): 0.181 ----- ----- -0.764 ----- 0.221 RESID 17 (I): 1.181 ----- -0.480 0.376 -1.191 0.316 RESID 18 (D): -0.360 ----- 0.987 0.374 -1.347 0.124 RESID 19 (S): -0.155 ----- 0.517 0.011 ----- 0.328 RESID 20 (L): 0.809 ----- 1.265 -1.028 -2.027 0.328 RESID 21 (I): 3.472 ----- ----- 0.893 0.127 0.778 RESID 22 (E): ----- ----- -2.862 -0.300 -0.536 ----- RESID 23 (A): -1.531 ----- ----- -0.222 -1.048 -0.345 RESID 24 (I): ----- ----- 1.149 -1.095 -1.693 ----- RESID 25 (K): 1.106 ----- -0.177 1.627 -0.657 0.669 RESID 26 (K): 0.106 ----- ----- 0.855 -0.657 0.101 RESID 28 (I): ----- ----- 0.611 2.466 -0.707 ----- RESID 29 (A): -1.893 ----- 1.204 -0.576 -0.891 0.197 RESID 30 (E): -0.050 ----- 0.776 -0.336 -1.068 -0.315 RESID 31 (F): 0.240 ----- 1.981 -2.079 0.731 0.298 RESID 32 (D): 0.864 ----- 0.917 0.555 -1.183 0.569 RESID 33 (V): -0.400 ----- ----- -0.742 -1.391 -0.199 RESID 34 (V): ----- ----- 1.185 -0.217 -0.330 ----- RESID 35 (K): -1.154 ----- -0.071 1.395 -1.231 0.946 RESID 36 (E): 0.013 ----- 0.698 0.806 -0.989 -0.080 RESID 37 (S): 1.076 ----- 0.113 -0.828 -0.692 0.261 RESID 38 (V): 4.586 ----- 0.771 0.723 -0.760 0.409 RESID 39 (N): 0.422 ----- ----- 0.483 0.019 0.555 RESID 41 (L): ----- ----- -0.006 0.007 -0.390 ----- RESID 42 (S): -2.296 ----- ----- -0.672 -0.570 0.225 RESID 43 (E): ----- ----- -0.087 -0.772 -0.608 ----- RESID 44 (K): 2.572 ----- -0.617 0.516 -0.271 0.309 RESID 45 (A): -2.299 ----- -2.229 -0.853 -0.573 0.230 RESID 46 (K): -1.578 ----- 0.478 1.080 -0.138 -0.233 RESID 47 (T): -10.102 ----- -0.277 -1.583 1.540 -0.059 RESID 48 (D): 1.433 ----- ----- -0.832 -1.351 0.399 RESID 49 (P): ----- ----- 1.222 -1.135 -0.762 ----- RESID 50 (Q): -0.523 ----- 0.801 0.198 -0.500 0.240 RESID 51 (A): 1.563 ----- ----- -0.365 -0.970 -1.605 RESID 52 (A): -0.926 ----- 0.484 0.234 -1.181 -0.708 RESID 53 (E): 0.209 ----- ----- 0.531 -0.638 0.141 RESID 56 (N): ----- ----- 0.720 0.130 -0.673 ----- RESID 57 (K): 0.351 ----- -2.642 -0.049 3.925 0.790 RESID 58 (L): 0.624 ----- 0.006 0.485 0.932 0.028 RESID 59 (I): -0.224 ----- ----- 1.684 -1.153 0.161 RESID 60 (E): 0.939 ----- 0.855 0.615 -0.457 0.737 RESID 61 (G): 2.562 ----- ----- 0.812 ----- 0.499 RESID 62 (Y): -2.364 ----- -2.911 2.127 0.272 1.112 RESID 63 (T): -2.094 ----- -0.234 -0.867 0.392 0.396 RESID 64 (Y): -3.411 ----- -0.026 1.006 2.623 0.501 RESID 65 (G): 0.719 ----- -0.334 -0.629 ----- 0.251 RESID 66 (E): -4.578 ----- ----- ----- ----- 0.191 RESID 68 (R): ----- ----- 1.144 1.074 -1.418 ----- RESID 69 (K): -0.870 ----- ----- -1.002 -1.418 0.242 RESID 72 (D): ----- ----- 1.289 -0.307 -1.033 ----- RESID 73 (S): -1.028 ----- 0.674 -0.524 -0.271 -0.085 RESID 74 (A): -1.685 ----- ----- 0.366 -1.571 0.486 RESID 75 (L): ----- ----- 0.715 0.575 -1.518 ----- RESID 76 (S): -2.313 ----- ----- -0.842 -0.268 0.156 RESID 77 (K): ----- ----- -0.075 -0.912 -1.056 ----- RESID 78 (I): -0.340 ----- 2.115 2.139 0.334 0.598 RESID 79 (E): -2.130 ----- 1.205 -0.748 -0.673 0.039 RESID 80 (K): 0.086 ----- -0.375 -0.173 -0.805 0.144 RESID 81 (L): -1.307 ----- -0.087 0.354 -0.701 0.551 RESID 82 (I): 1.124 ----- -0.381 0.433 -0.898 0.917 RESID 83 (E): -0.645 ----- ----- 0.703 -0.595 -0.089 RESID 87 (P): ----- ----- 0.554 0.399 -0.561 ----- RESID 88 (A): 0.055 ----- 2.683 0.088 0.513 -0.110 RESID 89 (R): -5.041 ----- ----- 0.967 -2.864 -0.289 RESID 105 (K): ----- ----- 0.000 -0.278 -1.336 ----- RESID 106 (I): 3.683 ----- 1.065 0.729 -2.534 0.384 DATA CS_STAT_INFO N RMS: 2.296 ppm Count: 59 Average Difference: 0.468 +/- 2.268 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.104 ppm Count: 56 Average Difference: -0.218 +/- 1.092 ppm DATA CS_STAT_INFO CA RMS: 0.941 ppm Count: 75 Average Difference: 0.006 +/- 0.948 ppm DATA CS_STAT_INFO CB RMS: 1.339 ppm Count: 70 Average Difference: 0.549 +/- 1.230 ppm DATA CS_STAT_INFO HN RMS: 0.479 ppm Count: 59 Average Difference: -0.225 +/- 0.427 ppm