For BMRB entry 19312: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (M): HA 4.446 4.446 4.482 -0.036 RESID 3 (M): CA 55.519 55.519 55.323 0.196 RESID 3 (M): CB 31.326 31.326 32.239 -0.913 RESID 5 (A): HA 4.331 4.331 4.349 -0.018 RESID 5 (A): CA 52.790 52.790 52.328 0.462 RESID 5 (A): CB 18.994 18.994 19.563 -0.569 RESID 6 (S): N 114.306 114.306 116.734 -2.428 RESID 6 (S): HA 4.396 4.396 4.355 0.041 RESID 6 (S): C 174.599 174.599 175.011 -0.412 RESID 6 (S): CA 58.426 58.426 58.088 0.338 RESID 6 (S): CB 63.600 63.600 63.413 0.188 RESID 6 (S): H 8.188 8.188 8.327 -0.139 RESID 7 (R): N 122.597 122.597 123.347 -0.750 RESID 7 (R): C 173.973 173.973 175.556 -1.583 RESID 7 (R): CA 55.973 55.973 56.743 -0.770 RESID 7 (R): CB 30.636 30.636 29.919 0.717 RESID 7 (R): H 8.174 8.174 7.987 0.187 RESID 8 (R): N 122.661 122.661 125.815 -3.154 RESID 8 (R): HA 4.345 4.345 4.572 -0.227 RESID 8 (R): C 176.078 176.078 174.696 1.382 RESID 8 (R): CA 55.944 55.944 55.247 0.697 RESID 8 (R): CB 30.600 30.600 29.961 0.639 RESID 8 (R): H 8.310 8.310 8.296 0.014 RESID 9 (V): N 120.364 120.364 124.354 -3.990 RESID 9 (V): HA 4.143 4.143 4.217 -0.074 RESID 9 (V): C 176.228 176.228 176.007 0.221 RESID 9 (V): CA 61.926 61.926 61.818 0.108 RESID 9 (V): CB 32.884 32.884 32.734 0.150 RESID 9 (V): H 8.044 8.044 8.498 -0.454 RESID 10 (G): N 112.431 112.431 115.030 -2.599 RESID 10 (G): C 173.297 173.297 173.933 -0.636 RESID 10 (G): CA 44.861 44.861 44.863 -0.002 RESID 10 (G): H 8.359 8.359 8.590 -0.231 RESID 11 (L): N 122.163 122.163 116.027 6.136 RESID 11 (L): HA 4.020 4.020 3.829 0.191 RESID 11 (L): C 175.329 175.329 175.021 0.308 RESID 11 (L): CA 54.681 54.681 55.459 -0.778 RESID 11 (L): CB 41.985 41.985 41.366 0.619 RESID 11 (L): H 7.791 7.791 8.006 -0.215 RESID 12 (S): N 113.571 113.571 113.124 0.447 RESID 12 (S): HA 5.008 5.008 4.852 0.156 RESID 12 (S): C 172.984 172.984 173.512 -0.528 RESID 12 (S): CA 56.015 56.015 57.274 -1.259 RESID 12 (S): CB 65.417 65.417 65.707 -0.290 RESID 12 (S): H 7.370 7.370 7.963 -0.593 RESID 13 (C): N 123.033 123.033 124.299 -1.266 RESID 13 (C): HA 4.436 4.436 4.778 -0.342 RESID 13 (C): C 177.379 177.379 176.980 0.399 RESID 13 (C): CA 59.612 59.612 58.975 0.637 RESID 13 (C): CB 31.140 31.140 27.366 3.774 RESID 13 (C): H 8.847 8.847 8.548 0.299 RESID 14 (A): N 133.515 133.515 132.488 1.027 RESID 14 (A): HA 4.166 4.166 4.362 -0.196 RESID 14 (A): C 177.542 177.542 176.202 1.340 RESID 14 (A): CA 55.009 55.009 52.932 2.077 RESID 14 (A): CB 18.984 18.984 17.261 1.723 RESID 14 (A): H 9.562 9.562 8.694 0.868 RESID 15 (N): N 116.510 116.510 118.412 -1.902 RESID 15 (N): HA 4.982 4.982 4.769 0.213 RESID 15 (N): C 174.972 174.972 175.531 -0.559 RESID 15 (N): CA 55.785 55.785 55.202 0.583 RESID 15 (N): CB 40.025 40.025 38.750 1.275 RESID 15 (N): H 9.082 9.082 8.036 1.046 RESID 16 (C): N 118.086 118.086 119.354 -1.268 RESID 16 (C): HA 4.915 4.915 4.638 0.277 RESID 16 (C): C 176.148 176.148 175.370 0.778 RESID 16 (C): CA 59.148 59.148 57.946 1.202 RESID 16 (C): CB 33.675 33.675 28.179 5.496 RESID 16 (C): H 8.754 8.754 7.895 0.859 RESID 17 (Q): N 115.957 115.957 115.570 0.387 RESID 17 (Q): HA 4.283 4.283 4.094 0.189 RESID 17 (Q): C 175.056 175.056 175.349 -0.293 RESID 17 (Q): CA 58.268 58.268 57.431 0.837 RESID 17 (Q): CB 25.963 25.963 26.176 -0.213 RESID 17 (Q): H 8.154 8.154 8.122 0.032 RESID 18 (T): N 116.736 116.736 114.468 2.268 RESID 18 (T): HA 4.572 4.572 4.281 0.291 RESID 18 (T): C 173.541 173.541 175.969 -2.428 RESID 18 (T): CA 63.333 63.333 62.435 0.898 RESID 18 (T): CB 68.470 68.470 69.574 -1.104 RESID 18 (T): H 8.570 8.570 7.452 1.118 RESID 19 (T): N 112.629 112.629 119.089 -6.460 RESID 19 (T): HA 5.110 5.110 4.706 0.404 RESID 19 (T): C 175.052 175.052 174.966 0.086 RESID 19 (T): CA 61.201 61.201 62.444 -1.243 RESID 19 (T): CB 69.800 69.800 69.200 0.601 RESID 19 (T): H 8.210 8.210 8.475 -0.265 RESID 20 (T): N 117.956 117.956 118.083 -0.127 RESID 20 (T): HA 4.806 4.806 4.520 0.286 RESID 20 (T): C 171.976 171.976 173.339 -1.363 RESID 20 (T): CA 60.247 60.247 62.327 -2.080 RESID 20 (T): CB 70.586 70.586 69.870 0.716 RESID 20 (T): H 8.289 8.289 7.546 0.743 RESID 21 (T): N 117.356 117.356 119.793 -2.437 RESID 21 (T): HA 4.473 4.473 4.404 0.069 RESID 21 (T): CA 60.102 60.102 60.365 -0.263 RESID 21 (T): CB 67.491 67.491 70.568 -3.077 RESID 21 (T): H 7.935 7.935 7.888 0.047 RESID 22 (T): HA 4.146 4.146 4.267 -0.121 RESID 22 (T): C 174.768 174.768 174.321 0.447 RESID 22 (T): CA 62.686 62.686 63.309 -0.623 RESID 22 (T): CB 68.860 68.860 69.053 -0.193 RESID 23 (L): N 123.337 123.337 121.640 1.697 RESID 23 (L): HA 4.335 4.335 4.720 -0.385 RESID 23 (L): C 173.967 173.967 173.883 0.084 RESID 23 (L): CA 55.281 55.281 54.706 0.575 RESID 23 (L): CB 44.591 44.591 44.887 -0.296 RESID 23 (L): H 6.977 6.977 7.201 -0.224 RESID 24 (W): N 124.656 124.656 126.129 -1.473 RESID 24 (W): HA 4.634 4.634 5.024 -0.390 RESID 24 (W): C 176.694 176.694 176.235 0.459 RESID 24 (W): CA 57.089 57.089 56.506 0.583 RESID 24 (W): CB 29.782 29.782 29.328 0.455 RESID 24 (W): H 8.410 8.410 8.516 -0.106 RESID 25 (R): N 124.317 124.317 122.776 1.541 RESID 25 (R): HA 4.659 4.659 4.629 0.030 RESID 25 (R): C 175.388 175.388 175.639 -0.251 RESID 25 (R): CA 54.300 54.300 55.519 -1.219 RESID 25 (R): CB 32.756 32.756 32.412 0.344 RESID 25 (R): H 9.147 9.147 8.083 1.064 RESID 26 (R): N 119.065 119.065 118.163 0.902 RESID 26 (R): HA 5.375 5.375 5.311 0.064 RESID 26 (R): C 176.947 176.947 176.338 0.609 RESID 26 (R): CA 54.256 54.256 53.789 0.467 RESID 26 (R): CB 33.981 33.981 31.908 2.073 RESID 26 (R): H 8.329 8.329 8.460 -0.131 RESID 27 (N): N 121.087 121.087 120.716 0.371 RESID 27 (N): HA 4.854 4.854 4.707 0.147 RESID 27 (N): C 177.469 177.469 176.107 1.362 RESID 27 (N): CA 50.644 50.644 52.030 -1.386 RESID 27 (N): CB 38.667 38.667 39.190 -0.523 RESID 27 (N): H 8.852 8.852 8.215 0.637 RESID 28 (A): N 121.634 121.634 120.984 0.650 RESID 28 (A): HA 4.100 4.100 4.206 -0.106 RESID 28 (A): C 178.729 178.729 179.097 -0.368 RESID 28 (A): CA 54.930 54.930 54.467 0.463 RESID 28 (A): CB 18.157 18.157 18.880 -0.723 RESID 28 (A): H 8.565 8.565 8.227 0.338 RESID 29 (E): N 115.497 115.497 116.764 -1.267 RESID 29 (E): HA 4.322 4.322 4.367 -0.045 RESID 29 (E): C 176.463 176.463 176.948 -0.485 RESID 29 (E): CA 56.619 56.619 55.433 1.186 RESID 29 (E): CB 29.211 29.211 30.062 -0.851 RESID 29 (E): H 7.670 7.670 8.062 -0.392 RESID 30 (G): N 107.426 107.426 107.006 0.420 RESID 30 (G): C 174.292 174.292 174.197 0.095 RESID 30 (G): CA 45.254 45.254 45.107 0.147 RESID 30 (G): H 8.186 8.186 7.787 0.399 RESID 31 (E): N 122.429 122.429 120.794 1.635 RESID 31 (E): HA 4.624 4.624 4.612 0.012 RESID 31 (E): C 174.006 174.006 174.538 -0.532 RESID 31 (E): CA 53.489 53.489 53.403 0.086 RESID 31 (E): CB 29.221 29.221 29.404 -0.183 RESID 31 (E): H 8.250 8.250 8.310 -0.060 RESID 32 (P): HA 5.010 5.010 4.733 0.277 RESID 32 (P): C 176.167 176.167 176.386 -0.219 RESID 32 (P): CA 62.722 62.722 62.967 -0.245 RESID 32 (P): CB 32.031 32.031 30.746 1.285 RESID 33 (V): N 114.800 114.800 120.495 -5.695 RESID 33 (V): HA 5.741 5.741 4.793 0.948 RESID 33 (V): C 174.756 174.756 175.306 -0.550 RESID 33 (V): CA 58.759 58.759 59.182 -0.423 RESID 33 (V): CB 36.799 36.799 34.896 1.903 RESID 33 (V): H 8.513 8.513 8.416 0.097 RESID 34 (C): N 121.864 121.864 117.601 4.263 RESID 34 (C): HA 4.225 4.225 4.209 0.016 RESID 34 (C): C 174.890 174.890 176.288 -1.398 RESID 34 (C): CA 57.946 57.946 58.145 -0.199 RESID 34 (C): CB 31.054 31.054 28.170 2.884 RESID 34 (C): H 9.818 9.818 8.103 1.715 RESID 35 (N): N 118.528 118.528 121.360 -2.832 RESID 35 (N): HA 4.084 4.084 4.266 -0.182 RESID 35 (N): C 176.491 176.491 176.967 -0.476 RESID 35 (N): CA 57.609 57.609 57.096 0.513 RESID 35 (N): CB 39.471 39.471 38.394 1.077 RESID 35 (N): H 7.848 7.848 8.306 -0.458 RESID 36 (A): N 119.132 119.132 120.491 -1.359 RESID 36 (A): HA 4.138 4.138 4.138 -0.000 RESID 36 (A): C 181.983 181.983 179.763 2.220 RESID 36 (A): CA 55.564 55.564 54.856 0.708 RESID 36 (A): CB 18.382 18.382 18.287 0.095 RESID 36 (A): H 8.173 8.173 8.459 -0.286 RESID 37 (C): N 122.296 122.296 116.809 5.487 RESID 37 (C): HA 4.014 4.014 4.317 -0.303 RESID 37 (C): C 179.567 179.567 177.503 2.064 RESID 37 (C): CA 65.467 65.467 62.086 3.381 RESID 37 (C): CB 28.909 28.909 26.690 2.219 RESID 37 (C): H 9.277 9.277 7.680 1.597 RESID 38 (G): N 109.645 109.645 108.710 0.935 RESID 38 (G): C 176.325 176.325 175.952 0.373 RESID 38 (G): CA 47.455 47.455 47.015 0.440 RESID 38 (G): H 9.307 9.307 7.952 1.355 RESID 39 (L): N 123.534 123.534 121.918 1.616 RESID 39 (L): HA 4.064 4.064 3.979 0.085 RESID 39 (L): C 178.462 178.462 178.283 0.179 RESID 39 (L): CA 57.752 57.752 57.324 0.428 RESID 39 (L): CB 41.782 41.782 41.778 0.004 RESID 39 (L): H 8.744 8.744 7.889 0.855 RESID 40 (Y): N 119.827 119.827 119.057 0.770 RESID 40 (Y): HA 4.079 4.079 4.192 -0.113 RESID 40 (Y): C 178.192 178.192 177.525 0.667 RESID 40 (Y): CA 62.219 62.219 61.754 0.466 RESID 40 (Y): CB 39.741 39.741 38.667 1.073 RESID 40 (Y): H 7.838 7.838 7.569 0.269 RESID 41 (M): N 117.089 117.089 117.427 -0.338 RESID 41 (M): HA 4.532 4.532 4.460 0.072 RESID 41 (M): C 179.203 179.203 178.165 1.038 RESID 41 (M): CA 57.683 57.683 58.415 -0.732 RESID 41 (M): CB 31.780 31.780 32.842 -1.062 RESID 41 (M): H 7.848 7.848 7.688 0.160 RESID 42 (K): N 120.513 120.513 119.977 0.536 RESID 42 (K): HA 4.021 4.021 4.057 -0.036 RESID 42 (K): C 177.902 177.902 178.434 -0.532 RESID 42 (K): CA 58.892 58.892 58.865 0.026 RESID 42 (K): CB 32.333 32.333 31.913 0.420 RESID 42 (K): H 7.795 7.795 7.465 0.330 RESID 43 (L): N 117.559 117.559 118.326 -0.767 RESID 43 (L): HA 4.030 4.030 3.855 0.175 RESID 43 (L): C 178.555 178.555 178.084 0.471 RESID 43 (L): CA 56.779 56.779 56.930 -0.151 RESID 43 (L): CB 42.406 42.406 41.997 0.409 RESID 43 (L): H 7.780 7.780 7.995 -0.215 RESID 44 (H): N 113.809 113.809 112.921 0.888 RESID 44 (H): HA 4.653 4.653 4.672 -0.019 RESID 44 (H): C 176.699 176.699 175.760 0.939 RESID 44 (H): CA 56.739 56.739 56.613 0.126 RESID 44 (H): CB 31.966 31.966 32.121 -0.155 RESID 44 (H): H 8.367 8.367 7.707 0.660 RESID 45 (G): N 108.589 108.589 106.932 1.657 RESID 45 (G): C 172.853 172.853 173.181 -0.328 RESID 45 (G): CA 46.083 46.083 45.225 0.858 RESID 45 (G): H 8.534 8.534 8.075 0.459 RESID 46 (V): N 112.990 112.990 118.397 -5.407 RESID 46 (V): HA 4.762 4.762 4.670 0.092 RESID 46 (V): C 171.867 171.867 174.363 -2.496 RESID 46 (V): CA 57.556 57.556 58.540 -0.984 RESID 46 (V): CB 33.456 33.456 31.386 2.070 RESID 46 (V): H 7.365 7.365 7.722 -0.357 RESID 47 (P): HA 4.615 4.615 4.771 -0.156 RESID 47 (P): C 176.310 176.310 176.270 0.040 RESID 47 (P): CA 61.715 61.715 61.343 0.372 RESID 47 (P): CB 32.124 32.124 32.891 -0.767 RESID 48 (R): N 123.227 123.227 119.580 3.647 RESID 48 (R): HA 3.134 3.134 3.696 -0.562 RESID 48 (R): C 174.677 174.677 174.215 0.462 RESID 48 (R): CA 54.500 54.500 54.493 0.007 RESID 48 (R): CB 32.836 32.836 29.432 3.404 RESID 48 (R): H 8.759 8.759 8.233 0.526 RESID 49 (P): HA 4.311 4.311 4.301 0.010 RESID 49 (P): C 176.503 176.503 176.396 0.107 RESID 49 (P): CA 62.433 62.433 63.292 -0.859 RESID 49 (P): CB 32.063 32.063 31.905 0.158 RESID 50 (L): N 122.599 122.599 124.562 -1.963 RESID 50 (L): HA 4.279 4.279 4.405 -0.126 RESID 50 (L): C 177.387 177.387 177.657 -0.270 RESID 50 (L): CA 54.535 54.535 55.317 -0.782 RESID 50 (L): CB 42.345 42.345 41.996 0.349 RESID 50 (L): H 8.282 8.282 8.422 -0.140 RESID 51 (A): N 123.340 123.340 121.244 2.096 RESID 51 (A): HA 4.246 4.246 4.439 -0.193 RESID 51 (A): C 177.611 177.611 177.544 0.067 RESID 51 (A): CA 52.471 52.471 51.609 0.862 RESID 51 (A): CB 18.978 18.978 18.203 0.775 RESID 51 (A): H 8.202 8.202 8.034 0.168 RESID 52 (M): N 118.463 118.463 116.854 1.609 RESID 52 (M): HA 4.414 4.414 4.225 0.189 RESID 52 (M): C 175.998 175.998 175.816 0.182 RESID 52 (M): CA 55.392 55.392 55.911 -0.520 RESID 52 (M): CB 32.700 32.700 33.314 -0.614 RESID 52 (M): H 8.161 8.161 7.309 0.852 RESID 53 (R): N 122.298 122.298 121.403 0.895 RESID 53 (R): HA 4.331 4.331 4.371 -0.040 RESID 53 (R): C 176.025 176.025 176.405 -0.380 RESID 53 (R): CA 56.000 56.000 56.052 -0.052 RESID 53 (R): CB 30.547 30.547 28.316 2.231 RESID 53 (R): H 8.234 8.234 8.494 -0.260 RESID 54 (K): N 123.180 123.180 120.770 2.410 RESID 54 (K): HA 4.294 4.294 4.280 0.014 RESID 54 (K): C 176.467 176.467 177.690 -1.223 RESID 54 (K): CA 56.354 56.354 58.135 -1.781 RESID 54 (K): CB 32.904 32.904 33.043 -0.139 RESID 54 (K): H 8.377 8.377 7.893 0.484 RESID 55 (E): N 121.942 121.942 120.571 1.371 RESID 55 (E): HA 4.302 4.302 4.467 -0.165 RESID 55 (E): C 176.868 176.868 176.401 0.467 RESID 55 (E): CA 56.580 56.580 55.392 1.188 RESID 55 (E): CB 30.242 30.242 28.961 1.281 RESID 55 (E): H 8.509 8.509 8.626 -0.117 RESID 56 (G): N 109.694 109.694 110.464 -0.770 RESID 56 (G): C 174.144 174.144 174.403 -0.259 RESID 56 (G): CA 45.117 45.117 44.640 0.477 RESID 56 (G): H 8.409 8.409 7.889 0.520 RESID 57 (I): N 119.901 119.901 122.868 -2.967 RESID 57 (I): HA 4.151 4.151 4.058 0.093 RESID 57 (I): C 176.529 176.529 175.923 0.606 RESID 57 (I): CA 61.303 61.303 60.563 0.740 RESID 57 (I): CB 38.606 38.606 38.507 0.099 RESID 57 (I): H 8.025 8.025 7.411 0.614 RESID 58 (Q): N 124.003 124.003 122.805 1.198 RESID 58 (Q): HA 4.411 4.411 4.551 -0.140 RESID 58 (Q): C 176.143 176.143 175.674 0.469 RESID 58 (Q): CA 55.731 55.731 55.459 0.272 RESID 58 (Q): CB 29.258 29.258 29.137 0.121 RESID 58 (Q): H 8.550 8.550 8.491 0.059 RESID 59 (T): N 115.836 115.836 113.389 2.447 RESID 59 (T): HA 4.296 4.296 4.275 0.021 RESID 59 (T): C 174.411 174.411 174.079 0.332 RESID 59 (T): CA 61.953 61.953 60.987 0.966 RESID 59 (T): CB 69.586 69.586 67.288 2.298 RESID 59 (T): H 8.171 8.171 7.886 0.285 RESID 60 (R): N 123.534 123.534 120.516 3.018 RESID 60 (R): HA 4.350 4.350 3.881 0.469 RESID 60 (R): C 176.071 176.071 174.916 1.155 RESID 60 (R): CA 55.927 55.927 57.395 -1.468 RESID 60 (R): CB 30.731 30.731 29.386 1.345 RESID 60 (R): H 8.301 8.301 7.942 0.359 RESID 61 (K): N 121.266 121.266 118.157 3.109 RESID 61 (K): HA 4.298 4.298 4.282 0.016 RESID 61 (K): C 176.325 176.325 176.404 -0.079 RESID 61 (K): CA 56.296 56.296 56.369 -0.073 RESID 61 (K): CB 32.917 32.917 31.532 1.385 RESID 61 (K): H 8.146 8.146 8.067 0.079 RESID 62 (R): N 123.156 123.156 124.388 -1.232 RESID 62 (R): HA 4.328 4.328 4.125 0.203 RESID 62 (R): C 175.275 175.275 176.111 -0.836 RESID 62 (R): CA 56.082 56.082 58.252 -2.170 RESID 62 (R): CB 30.929 30.929 30.511 0.418 RESID 62 (R): H 8.391 8.391 8.567 -0.176 N HA C CA CB H RESID 5 (A): ----- -0.018 ----- 0.462 -0.569 ----- RESID 6 (S): -2.428 0.041 -0.412 0.338 0.188 -0.139 RESID 7 (R): -0.750 ----- -1.583 -0.770 0.717 0.187 RESID 8 (R): -3.154 -0.227 1.382 0.697 0.639 0.014 RESID 9 (V): -3.990 -0.074 0.221 0.108 0.150 -0.454 RESID 10 (G): -2.599 ----- -0.636 -0.002 ----- -0.231 RESID 11 (L): 6.136 0.191 0.308 -0.778 0.619 -0.215 RESID 12 (S): 0.447 0.156 -0.528 -1.259 -0.290 -0.593 RESID 13 (C): -1.266 -0.342 0.399 0.637 3.774 0.299 RESID 14 (A): 1.027 -0.196 1.340 2.077 1.723 0.868 RESID 15 (N): -1.902 0.213 -0.559 0.583 1.275 1.046 RESID 16 (C): -1.268 0.277 0.778 1.202 5.496 0.859 RESID 17 (Q): 0.387 0.189 -0.293 0.837 -0.213 0.032 RESID 18 (T): 2.268 0.291 -2.428 0.898 -1.104 1.118 RESID 19 (T): -6.460 0.404 0.086 -1.243 0.601 -0.265 RESID 20 (T): -0.127 0.286 -1.363 -2.080 0.716 0.743 RESID 21 (T): -2.437 0.069 ----- -0.263 -3.077 0.047 RESID 22 (T): ----- -0.121 0.447 -0.623 -0.193 ----- RESID 23 (L): 1.697 -0.385 0.084 0.575 -0.296 -0.224 RESID 24 (W): -1.473 -0.390 0.459 0.583 0.455 -0.106 RESID 25 (R): 1.541 0.030 -0.251 -1.219 0.344 1.064 RESID 26 (R): 0.902 0.064 0.609 0.467 2.073 -0.131 RESID 27 (N): 0.371 0.147 1.362 -1.386 -0.523 0.637 RESID 28 (A): 0.650 -0.106 -0.368 0.463 -0.723 0.338 RESID 29 (E): -1.267 -0.045 -0.485 1.186 -0.851 -0.392 RESID 30 (G): 0.420 ----- 0.095 0.147 ----- 0.399 RESID 31 (E): 1.635 0.012 -0.532 0.086 -0.183 -0.060 RESID 32 (P): ----- 0.277 -0.219 -0.245 1.285 ----- RESID 33 (V): -5.695 0.948 -0.550 -0.423 1.903 0.097 RESID 34 (C): 4.263 0.016 -1.398 -0.199 2.884 1.715 RESID 35 (N): -2.832 -0.182 -0.476 0.513 1.077 -0.458 RESID 36 (A): -1.359 -0.000 2.220 0.708 0.095 -0.286 RESID 37 (C): 5.487 -0.303 2.064 3.381 2.219 1.597 RESID 38 (G): 0.935 ----- 0.373 0.440 ----- 1.355 RESID 39 (L): 1.616 0.085 0.179 0.428 0.004 0.855 RESID 40 (Y): 0.770 -0.113 0.667 0.466 1.073 0.269 RESID 41 (M): -0.338 0.072 1.038 -0.732 -1.062 0.160 RESID 42 (K): 0.536 -0.036 -0.532 0.026 0.420 0.330 RESID 43 (L): -0.767 0.175 0.471 -0.151 0.409 -0.215 RESID 44 (H): 0.888 -0.019 0.939 0.126 -0.155 0.660 RESID 45 (G): 1.657 ----- -0.328 0.858 ----- 0.459 RESID 46 (V): -5.407 0.092 -2.496 -0.984 2.070 -0.357 RESID 47 (P): ----- -0.156 0.040 0.372 -0.767 ----- RESID 48 (R): 3.647 -0.562 0.462 0.007 3.404 0.526 RESID 49 (P): ----- 0.010 0.107 -0.859 0.158 ----- RESID 50 (L): -1.963 -0.126 -0.270 -0.782 0.349 -0.140 RESID 51 (A): 2.096 -0.193 0.067 0.862 0.775 0.168 RESID 52 (M): 1.609 0.189 0.182 -0.520 -0.614 0.852 RESID 53 (R): 0.895 -0.040 -0.380 -0.052 2.231 -0.260 RESID 54 (K): 2.410 0.014 -1.223 -1.781 -0.139 0.484 RESID 55 (E): 1.371 -0.165 0.467 1.188 1.281 -0.117 RESID 56 (G): -0.770 ----- -0.259 0.477 ----- 0.520 RESID 57 (I): -2.967 0.093 0.606 0.740 0.099 0.614 RESID 58 (Q): 1.198 -0.140 0.469 0.272 0.121 0.059 RESID 59 (T): 2.447 0.021 0.332 0.966 2.298 0.285 RESID 60 (R): 3.018 0.469 1.155 -1.468 1.345 0.359 RESID 61 (K): 3.109 0.016 -0.079 -0.073 1.385 0.079 RESID 62 (R): -1.232 0.203 -0.836 -2.170 0.418 -0.176 DATA CS_STAT_INFO N RMS: 2.567 ppm Count: 53 Average Difference: -0.056 +/- 2.591 ppm DATA CS_STAT_INFO HA RMS: 0.243 ppm Count: 63 Average Difference: -0.041 +/- 0.241 ppm DATA CS_STAT_INFO C RMS: 0.903 ppm Count: 56 Average Difference: -0.017 +/- 0.911 ppm DATA CS_STAT_INFO CA RMS: 0.966 ppm Count: 59 Average Difference: -0.056 +/- 0.972 ppm DATA CS_STAT_INFO CB RMS: 1.523 ppm Count: 54 Average Difference: -0.637 +/- 1.397 ppm DATA CS_STAT_INFO HN RMS: 0.598 ppm Count: 53 Average Difference: -0.269 +/- 0.539 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (M): HA 4.446 4.446 4.408 0.038 RESID 3 (M): CA 55.519 55.519 54.578 0.941 RESID 3 (M): CB 31.326 31.326 33.313 -1.987 RESID 5 (A): HA 4.331 4.331 4.407 -0.076 RESID 5 (A): CA 52.790 52.790 51.913 0.877 RESID 5 (A): CB 18.994 18.994 19.479 -0.485 RESID 6 (S): N 114.306 114.306 117.466 -3.160 RESID 6 (S): HA 4.396 4.396 4.419 -0.023 RESID 6 (S): C 174.599 174.599 173.768 0.831 RESID 6 (S): CA 58.426 58.426 58.796 -0.370 RESID 6 (S): CB 63.600 63.600 63.885 -0.285 RESID 6 (S): H 8.188 8.188 8.519 -0.331 RESID 7 (R): N 122.597 122.597 121.465 1.132 RESID 7 (R): C 173.973 173.973 174.948 -0.975 RESID 7 (R): CA 55.973 55.973 55.823 0.150 RESID 7 (R): CB 30.636 30.636 30.808 -0.172 RESID 7 (R): H 8.174 8.174 8.419 -0.245 RESID 8 (R): N 122.661 122.661 125.024 -2.363 RESID 8 (R): HA 4.345 4.345 4.447 -0.102 RESID 8 (R): C 176.078 176.078 174.923 1.155 RESID 8 (R): CA 55.944 55.944 55.956 -0.012 RESID 8 (R): CB 30.600 30.600 30.986 -0.386 RESID 8 (R): H 8.310 8.310 8.547 -0.237 RESID 9 (V): N 120.364 120.364 124.720 -4.356 RESID 9 (V): HA 4.143 4.143 4.319 -0.176 RESID 9 (V): C 176.228 176.228 175.715 0.513 RESID 9 (V): CA 61.926 61.926 62.484 -0.558 RESID 9 (V): CB 32.884 32.884 32.450 0.434 RESID 9 (V): H 8.044 8.044 8.549 -0.505 RESID 10 (G): N 112.431 112.431 114.754 -2.323 RESID 10 (G): C 173.297 173.297 173.348 -0.051 RESID 10 (G): CA 44.861 44.861 44.885 -0.024 RESID 10 (G): H 8.359 8.359 8.599 -0.240 RESID 11 (L): N 122.163 122.163 121.268 0.895 RESID 11 (L): HA 4.020 4.020 4.524 -0.504 RESID 11 (L): C 175.329 175.329 175.865 -0.536 RESID 11 (L): CA 54.681 54.681 53.373 1.308 RESID 11 (L): CB 41.985 41.985 43.189 -1.204 RESID 11 (L): H 7.791 7.791 8.006 -0.215 RESID 12 (S): N 113.571 113.571 113.303 0.268 RESID 12 (S): HA 5.008 5.008 5.070 -0.062 RESID 12 (S): C 172.984 172.984 173.564 -0.580 RESID 12 (S): CA 56.015 56.015 57.128 -1.113 RESID 12 (S): CB 65.417 65.417 64.951 0.466 RESID 12 (S): H 7.370 7.370 7.959 -0.589 RESID 13 (C): N 123.033 123.033 125.187 -2.154 RESID 13 (C): HA 4.436 4.436 4.757 -0.321 RESID 13 (C): C 177.379 177.379 176.048 1.331 RESID 13 (C): CA 59.612 59.612 58.992 0.620 RESID 13 (C): CB 31.140 31.140 26.828 4.312 RESID 13 (C): H 8.847 8.847 8.694 0.153 RESID 14 (A): N 133.515 133.515 133.180 0.335 RESID 14 (A): HA 4.166 4.166 4.338 -0.172 RESID 14 (A): C 177.542 177.542 176.057 1.485 RESID 14 (A): CA 55.009 55.009 52.711 2.298 RESID 14 (A): CB 18.984 18.984 17.287 1.697 RESID 14 (A): H 9.562 9.562 8.250 1.312 RESID 15 (N): N 116.510 116.510 116.837 -0.327 RESID 15 (N): HA 4.982 4.982 4.853 0.129 RESID 15 (N): C 174.972 174.972 174.784 0.188 RESID 15 (N): CA 55.785 55.785 54.492 1.294 RESID 15 (N): CB 40.025 40.025 39.834 0.191 RESID 15 (N): H 9.082 9.082 8.076 1.006 RESID 16 (C): N 118.086 118.086 117.462 0.624 RESID 16 (C): HA 4.915 4.915 4.693 0.222 RESID 16 (C): C 176.148 176.148 174.782 1.366 RESID 16 (C): CA 59.148 59.148 57.569 1.579 RESID 16 (C): CB 33.675 33.675 29.750 3.925 RESID 16 (C): H 8.754 8.754 7.801 0.953 RESID 17 (Q): N 115.957 115.957 117.246 -1.289 RESID 17 (Q): HA 4.283 4.283 4.073 0.210 RESID 17 (Q): C 175.056 175.056 175.068 -0.012 RESID 17 (Q): CA 58.268 58.268 56.793 1.475 RESID 17 (Q): CB 25.963 25.963 25.981 -0.018 RESID 17 (Q): H 8.154 8.154 8.268 -0.114 RESID 18 (T): N 116.736 116.736 114.265 2.471 RESID 18 (T): HA 4.572 4.572 4.336 0.236 RESID 18 (T): C 173.541 173.541 175.791 -2.250 RESID 18 (T): CA 63.333 63.333 62.198 1.135 RESID 18 (T): CB 68.470 68.470 69.409 -0.939 RESID 18 (T): H 8.570 8.570 7.472 1.098 RESID 19 (T): N 112.629 112.629 120.589 -7.960 RESID 19 (T): HA 5.110 5.110 5.069 0.041 RESID 19 (T): C 175.052 175.052 175.186 -0.134 RESID 19 (T): CA 61.201 61.201 62.506 -1.305 RESID 19 (T): CB 69.800 69.800 69.307 0.493 RESID 19 (T): H 8.210 8.210 8.742 -0.532 RESID 20 (T): N 117.956 117.956 117.081 0.875 RESID 20 (T): HA 4.806 4.806 4.515 0.291 RESID 20 (T): C 171.976 171.976 174.011 -2.035 RESID 20 (T): CA 60.247 60.247 61.971 -1.724 RESID 20 (T): CB 70.586 70.586 69.333 1.253 RESID 20 (T): H 8.289 8.289 7.573 0.716 RESID 21 (T): N 117.356 117.356 119.376 -2.020 RESID 21 (T): HA 4.473 4.473 4.345 0.128 RESID 21 (T): CA 60.102 60.102 61.140 -1.038 RESID 21 (T): CB 67.491 67.491 69.928 -2.437 RESID 21 (T): H 7.935 7.935 7.951 -0.016 RESID 22 (T): HA 4.146 4.146 4.345 -0.199 RESID 22 (T): C 174.768 174.768 174.062 0.706 RESID 22 (T): CA 62.686 62.686 61.883 0.803 RESID 22 (T): CB 68.860 68.860 68.952 -0.092 RESID 23 (L): N 123.337 123.337 121.722 1.615 RESID 23 (L): HA 4.335 4.335 4.645 -0.310 RESID 23 (L): C 173.967 173.967 174.160 -0.193 RESID 23 (L): CA 55.281 55.281 55.177 0.104 RESID 23 (L): CB 44.591 44.591 44.981 -0.390 RESID 23 (L): H 6.977 6.977 7.092 -0.115 RESID 24 (W): N 124.656 124.656 127.689 -3.033 RESID 24 (W): HA 4.634 4.634 5.188 -0.554 RESID 24 (W): C 176.694 176.694 176.057 0.637 RESID 24 (W): CA 57.089 57.089 56.518 0.571 RESID 24 (W): CB 29.782 29.782 30.359 -0.577 RESID 24 (W): H 8.410 8.410 8.389 0.021 RESID 25 (R): N 124.317 124.317 122.403 1.914 RESID 25 (R): HA 4.659 4.659 4.669 -0.010 RESID 25 (R): C 175.388 175.388 175.541 -0.153 RESID 25 (R): CA 54.300 54.300 54.493 -0.193 RESID 25 (R): CB 32.756 32.756 32.632 0.124 RESID 25 (R): H 9.147 9.147 8.718 0.429 RESID 26 (R): N 119.065 119.065 118.518 0.547 RESID 26 (R): HA 5.375 5.375 5.164 0.211 RESID 26 (R): C 176.947 176.947 176.853 0.094 RESID 26 (R): CA 54.256 54.256 54.413 -0.157 RESID 26 (R): CB 33.981 33.981 31.301 2.680 RESID 26 (R): H 8.329 8.329 8.573 -0.244 RESID 27 (N): N 121.087 121.087 122.548 -1.461 RESID 27 (N): HA 4.854 4.854 4.835 0.019 RESID 27 (N): C 177.469 177.469 176.664 0.805 RESID 27 (N): CA 50.644 50.644 52.049 -1.405 RESID 27 (N): CB 38.667 38.667 39.021 -0.354 RESID 27 (N): H 8.852 8.852 8.366 0.486 RESID 28 (A): N 121.634 121.634 121.477 0.157 RESID 28 (A): HA 4.100 4.100 4.197 -0.097 RESID 28 (A): C 178.729 178.729 178.642 0.087 RESID 28 (A): CA 54.930 54.930 54.371 0.559 RESID 28 (A): CB 18.157 18.157 18.659 -0.502 RESID 28 (A): H 8.565 8.565 8.470 0.095 RESID 29 (E): N 115.497 115.497 117.486 -1.989 RESID 29 (E): HA 4.322 4.322 4.351 -0.029 RESID 29 (E): C 176.463 176.463 176.850 -0.387 RESID 29 (E): CA 56.619 56.619 55.876 0.743 RESID 29 (E): CB 29.211 29.211 30.058 -0.847 RESID 29 (E): H 7.670 7.670 8.198 -0.528 RESID 30 (G): N 107.426 107.426 107.048 0.378 RESID 30 (G): C 174.292 174.292 174.620 -0.328 RESID 30 (G): CA 45.254 45.254 45.167 0.087 RESID 30 (G): H 8.186 8.186 7.704 0.482 RESID 31 (E): N 122.429 122.429 120.954 1.475 RESID 31 (E): HA 4.624 4.624 4.633 -0.009 RESID 31 (E): C 174.006 174.006 174.687 -0.681 RESID 31 (E): CA 53.489 53.489 53.424 0.065 RESID 31 (E): CB 29.221 29.221 29.706 -0.485 RESID 31 (E): H 8.250 8.250 8.282 -0.032 RESID 32 (P): HA 5.010 5.010 4.909 0.101 RESID 32 (P): C 176.167 176.167 176.883 -0.716 RESID 32 (P): CA 62.722 62.722 62.704 0.018 RESID 32 (P): CB 32.031 32.031 30.864 1.167 RESID 33 (V): N 114.800 114.800 119.492 -4.692 RESID 33 (V): HA 5.741 5.741 4.725 1.016 RESID 33 (V): C 174.756 174.756 175.731 -0.975 RESID 33 (V): CA 58.759 58.759 59.416 -0.657 RESID 33 (V): CB 36.799 36.799 34.577 2.222 RESID 33 (V): H 8.513 8.513 8.353 0.160 RESID 34 (C): N 121.864 121.864 118.041 3.823 RESID 34 (C): HA 4.225 4.225 4.606 -0.381 RESID 34 (C): C 174.890 174.890 176.488 -1.598 RESID 34 (C): CA 57.946 57.946 57.700 0.245 RESID 34 (C): CB 31.054 31.054 28.628 2.426 RESID 34 (C): H 9.818 9.818 8.361 1.457 RESID 35 (N): N 118.528 118.528 120.395 -1.867 RESID 35 (N): HA 4.084 4.084 4.355 -0.271 RESID 35 (N): C 176.491 176.491 177.072 -0.581 RESID 35 (N): CA 57.609 57.609 56.407 1.202 RESID 35 (N): CB 39.471 39.471 38.285 1.186 RESID 35 (N): H 7.848 7.848 8.231 -0.383 RESID 36 (A): N 119.132 119.132 120.866 -1.734 RESID 36 (A): HA 4.138 4.138 4.167 -0.029 RESID 36 (A): C 181.983 181.983 179.995 1.988 RESID 36 (A): CA 55.564 55.564 54.776 0.788 RESID 36 (A): CB 18.382 18.382 18.267 0.115 RESID 36 (A): H 8.173 8.173 8.609 -0.436 RESID 37 (C): N 122.296 122.296 116.585 5.711 RESID 37 (C): HA 4.014 4.014 4.477 -0.463 RESID 37 (C): C 179.567 179.567 177.290 2.277 RESID 37 (C): CA 65.467 65.467 61.651 3.816 RESID 37 (C): CB 28.909 28.909 26.984 1.925 RESID 37 (C): H 9.277 9.277 7.836 1.441 RESID 38 (G): N 109.645 109.645 109.330 0.315 RESID 38 (G): C 176.325 176.325 175.982 0.343 RESID 38 (G): CA 47.455 47.455 47.087 0.368 RESID 38 (G): H 9.307 9.307 8.154 1.153 RESID 39 (L): N 123.534 123.534 121.465 2.069 RESID 39 (L): HA 4.064 4.064 4.054 0.010 RESID 39 (L): C 178.462 178.462 178.216 0.246 RESID 39 (L): CA 57.752 57.752 57.071 0.681 RESID 39 (L): CB 41.782 41.782 41.943 -0.161 RESID 39 (L): H 8.744 8.744 8.380 0.364 RESID 40 (Y): N 119.827 119.827 120.464 -0.637 RESID 40 (Y): HA 4.079 4.079 4.116 -0.037 RESID 40 (Y): C 178.192 178.192 177.564 0.628 RESID 40 (Y): CA 62.219 62.219 61.712 0.506 RESID 40 (Y): CB 39.741 39.741 38.639 1.102 RESID 40 (Y): H 7.838 7.838 7.640 0.198 RESID 41 (M): N 117.089 117.089 118.197 -1.108 RESID 41 (M): HA 4.532 4.532 4.431 0.101 RESID 41 (M): C 179.203 179.203 178.005 1.198 RESID 41 (M): CA 57.683 57.683 58.405 -0.722 RESID 41 (M): CB 31.780 31.780 32.963 -1.183 RESID 41 (M): H 7.848 7.848 7.876 -0.028 RESID 42 (K): N 120.513 120.513 120.580 -0.067 RESID 42 (K): HA 4.021 4.021 4.063 -0.042 RESID 42 (K): C 177.902 177.902 178.271 -0.369 RESID 42 (K): CA 58.892 58.892 58.853 0.039 RESID 42 (K): CB 32.333 32.333 32.264 0.070 RESID 42 (K): H 7.795 7.795 7.560 0.235 RESID 43 (L): N 117.559 117.559 117.833 -0.274 RESID 43 (L): HA 4.030 4.030 3.942 0.088 RESID 43 (L): C 178.555 178.555 178.539 0.016 RESID 43 (L): CA 56.779 56.779 56.705 0.074 RESID 43 (L): CB 42.406 42.406 42.131 0.275 RESID 43 (L): H 7.780 7.780 7.956 -0.176 RESID 44 (H): N 113.809 113.809 113.702 0.107 RESID 44 (H): HA 4.653 4.653 4.649 0.004 RESID 44 (H): C 176.699 176.699 176.086 0.613 RESID 44 (H): CA 56.739 56.739 56.599 0.140 RESID 44 (H): CB 31.966 31.966 31.442 0.524 RESID 44 (H): H 8.367 8.367 7.770 0.597 RESID 45 (G): N 108.589 108.589 107.992 0.597 RESID 45 (G): C 172.853 172.853 173.693 -0.840 RESID 45 (G): CA 46.083 46.083 45.129 0.954 RESID 45 (G): H 8.534 8.534 8.061 0.473 RESID 46 (V): N 112.990 112.990 115.620 -2.630 RESID 46 (V): HA 4.762 4.762 4.794 -0.032 RESID 46 (V): C 171.867 171.867 173.373 -1.506 RESID 46 (V): CA 57.556 57.556 57.767 -0.211 RESID 46 (V): CB 33.456 33.456 33.086 0.370 RESID 46 (V): H 7.365 7.365 7.506 -0.141 RESID 47 (P): HA 4.615 4.615 4.567 0.048 RESID 47 (P): C 176.310 176.310 176.178 0.132 RESID 47 (P): CA 61.715 61.715 62.851 -1.136 RESID 47 (P): CB 32.124 32.124 32.224 -0.100 RESID 48 (R): N 123.227 123.227 123.958 -0.731 RESID 48 (R): HA 3.134 3.134 3.473 -0.339 RESID 48 (R): C 174.677 174.677 174.561 0.116 RESID 48 (R): CA 54.500 54.500 53.894 0.606 RESID 48 (R): CB 32.836 32.836 29.942 2.894 RESID 48 (R): H 8.759 8.759 8.329 0.430 RESID 49 (P): HA 4.311 4.311 4.446 -0.135 RESID 49 (P): C 176.503 176.503 176.211 0.292 RESID 49 (P): CA 62.433 62.433 62.757 -0.324 RESID 49 (P): CB 32.063 32.063 32.050 0.013 RESID 50 (L): N 122.599 122.599 125.754 -3.155 RESID 50 (L): HA 4.279 4.279 4.213 0.066 RESID 50 (L): C 177.387 177.387 177.846 -0.459 RESID 50 (L): CA 54.535 54.535 56.182 -1.647 RESID 50 (L): CB 42.345 42.345 41.917 0.428 RESID 50 (L): H 8.282 8.282 8.880 -0.598 RESID 51 (A): N 123.340 123.340 120.831 2.509 RESID 51 (A): HA 4.246 4.246 4.322 -0.076 RESID 51 (A): C 177.611 177.611 177.086 0.525 RESID 51 (A): CA 52.471 52.471 52.174 0.297 RESID 51 (A): CB 18.978 18.978 18.895 0.083 RESID 51 (A): H 8.202 8.202 7.892 0.310 RESID 52 (M): N 118.463 118.463 121.704 -3.241 RESID 52 (M): HA 4.414 4.414 4.377 0.037 RESID 52 (M): C 175.998 175.998 175.821 0.177 RESID 52 (M): CA 55.392 55.392 54.840 0.552 RESID 52 (M): CB 32.700 32.700 32.002 0.698 RESID 52 (M): H 8.161 8.161 7.888 0.273 RESID 53 (R): N 122.298 122.298 127.350 -5.052 RESID 53 (R): HA 4.331 4.331 4.531 -0.200 RESID 53 (R): C 176.025 176.025 175.602 0.423 RESID 53 (R): CA 56.000 56.000 56.298 -0.298 RESID 53 (R): CB 30.547 30.547 30.508 0.039 RESID 53 (R): H 8.234 8.234 8.505 -0.271 RESID 54 (K): N 123.180 123.180 125.701 -2.521 RESID 54 (K): HA 4.294 4.294 4.325 -0.031 RESID 54 (K): C 176.467 176.467 175.223 1.244 RESID 54 (K): CA 56.354 56.354 56.672 -0.318 RESID 54 (K): CB 32.904 32.904 33.767 -0.863 RESID 54 (K): H 8.377 8.377 8.668 -0.291 RESID 55 (E): N 121.942 121.942 123.940 -1.998 RESID 55 (E): HA 4.302 4.302 4.522 -0.220 RESID 55 (E): C 176.868 176.868 176.206 0.662 RESID 55 (E): CA 56.580 56.580 55.399 1.181 RESID 55 (E): CB 30.242 30.242 28.921 1.321 RESID 55 (E): H 8.509 8.509 8.563 -0.054 RESID 56 (G): N 109.694 109.694 113.381 -3.687 RESID 56 (G): C 174.144 174.144 174.481 -0.337 RESID 56 (G): CA 45.117 45.117 44.829 0.288 RESID 56 (G): H 8.409 8.409 8.444 -0.035 RESID 57 (I): N 119.901 119.901 120.706 -0.805 RESID 57 (I): HA 4.151 4.151 4.447 -0.296 RESID 57 (I): C 176.529 176.529 176.149 0.380 RESID 57 (I): CA 61.303 61.303 60.042 1.261 RESID 57 (I): CB 38.606 38.606 40.582 -1.976 RESID 57 (I): H 8.025 8.025 7.991 0.034 RESID 58 (Q): N 124.003 124.003 119.687 4.316 RESID 58 (Q): HA 4.411 4.411 3.999 0.412 RESID 58 (Q): C 176.143 176.143 175.424 0.719 RESID 58 (Q): CA 55.731 55.731 57.402 -1.671 RESID 58 (Q): CB 29.258 29.258 27.537 1.721 RESID 58 (Q): H 8.550 8.550 8.976 -0.426 RESID 59 (T): N 115.836 115.836 117.047 -1.211 RESID 59 (T): HA 4.296 4.296 4.175 0.121 RESID 59 (T): C 174.411 174.411 174.863 -0.452 RESID 59 (T): CA 61.953 61.953 62.760 -0.807 RESID 59 (T): CB 69.586 69.586 69.295 0.291 RESID 59 (T): H 8.171 8.171 7.835 0.336 RESID 60 (R): N 123.534 123.534 128.976 -5.442 RESID 60 (R): HA 4.350 4.350 4.416 -0.066 RESID 60 (R): C 176.071 176.071 175.375 0.696 RESID 60 (R): CA 55.927 55.927 56.112 -0.185 RESID 60 (R): CB 30.731 30.731 29.895 0.836 RESID 60 (R): H 8.301 8.301 8.531 -0.230 RESID 61 (K): N 121.266 121.266 123.719 -2.453 RESID 61 (K): HA 4.298 4.298 4.571 -0.273 RESID 61 (K): C 176.325 176.325 176.539 -0.214 RESID 61 (K): CA 56.296 56.296 55.264 1.032 RESID 61 (K): CB 32.917 32.917 33.804 -0.887 RESID 61 (K): H 8.146 8.146 7.957 0.189 RESID 62 (R): N 123.156 123.156 124.040 -0.884 RESID 62 (R): HA 4.328 4.328 4.408 -0.080 RESID 62 (R): C 175.275 175.275 175.698 -0.423 RESID 62 (R): CA 56.082 56.082 56.507 -0.425 RESID 62 (R): CB 30.929 30.929 29.623 1.306 RESID 62 (R): H 8.391 8.391 8.760 -0.369 N HA C CA CB H RESID 5 (A): ----- -0.076 ----- 0.877 -0.485 ----- RESID 6 (S): -3.160 -0.023 0.831 -0.370 -0.285 -0.331 RESID 7 (R): 1.132 ----- -0.975 0.150 -0.172 -0.245 RESID 8 (R): -2.363 -0.102 1.155 -0.012 -0.386 -0.237 RESID 9 (V): -4.356 -0.176 0.513 -0.558 0.434 -0.505 RESID 10 (G): -2.323 ----- -0.051 -0.024 ----- -0.240 RESID 11 (L): 0.895 -0.504 -0.536 1.308 -1.204 -0.215 RESID 12 (S): 0.268 -0.062 -0.580 -1.113 0.466 -0.589 RESID 13 (C): -2.154 -0.321 1.331 0.620 4.312 0.153 RESID 14 (A): 0.335 -0.172 1.485 2.298 1.697 1.312 RESID 15 (N): -0.327 0.129 0.188 1.294 0.191 1.006 RESID 16 (C): 0.624 0.222 1.366 1.579 3.925 0.953 RESID 17 (Q): -1.289 0.210 -0.012 1.475 -0.018 -0.114 RESID 18 (T): 2.471 0.236 -2.250 1.135 -0.939 1.098 RESID 19 (T): -7.960 0.041 -0.134 -1.305 0.493 -0.532 RESID 20 (T): 0.875 0.291 -2.035 -1.724 1.253 0.716 RESID 21 (T): -2.020 0.128 ----- -1.038 -2.437 -0.016 RESID 22 (T): ----- -0.199 0.706 0.803 -0.092 ----- RESID 23 (L): 1.615 -0.310 -0.193 0.104 -0.390 -0.115 RESID 24 (W): -3.033 -0.554 0.637 0.571 -0.577 0.021 RESID 25 (R): 1.914 -0.010 -0.153 -0.193 0.124 0.429 RESID 26 (R): 0.547 0.211 0.094 -0.157 2.680 -0.244 RESID 27 (N): -1.461 0.019 0.805 -1.405 -0.354 0.486 RESID 28 (A): 0.157 -0.097 0.087 0.559 -0.502 0.095 RESID 29 (E): -1.989 -0.029 -0.387 0.743 -0.847 -0.528 RESID 30 (G): 0.378 ----- -0.328 0.087 ----- 0.482 RESID 31 (E): 1.475 -0.009 -0.681 0.065 -0.485 -0.032 RESID 32 (P): ----- 0.101 -0.716 0.018 1.167 ----- RESID 33 (V): -4.692 1.016 -0.975 -0.657 2.222 0.160 RESID 34 (C): 3.823 -0.381 -1.598 0.245 2.426 1.457 RESID 35 (N): -1.867 -0.271 -0.581 1.202 1.186 -0.383 RESID 36 (A): -1.734 -0.029 1.988 0.788 0.115 -0.436 RESID 37 (C): 5.711 -0.463 2.277 3.816 1.925 1.441 RESID 38 (G): 0.315 ----- 0.343 0.368 ----- 1.153 RESID 39 (L): 2.069 0.010 0.246 0.681 -0.161 0.364 RESID 40 (Y): -0.637 -0.037 0.628 0.506 1.102 0.198 RESID 41 (M): -1.108 0.101 1.198 -0.722 -1.183 -0.028 RESID 42 (K): -0.067 -0.042 -0.369 0.039 0.070 0.235 RESID 43 (L): -0.274 0.088 0.016 0.074 0.275 -0.176 RESID 44 (H): 0.107 0.004 0.613 0.140 0.524 0.597 RESID 45 (G): 0.597 ----- -0.840 0.954 ----- 0.473 RESID 46 (V): -2.630 -0.032 -1.506 -0.211 0.370 -0.141 RESID 47 (P): ----- 0.048 0.132 -1.136 -0.100 ----- RESID 48 (R): -0.731 -0.339 0.116 0.606 2.894 0.430 RESID 49 (P): ----- -0.135 0.292 -0.324 0.013 ----- RESID 50 (L): -3.155 0.066 -0.459 -1.647 0.428 -0.598 RESID 51 (A): 2.509 -0.076 0.525 0.297 0.083 0.310 RESID 52 (M): -3.241 0.037 0.177 0.552 0.698 0.273 RESID 53 (R): -5.052 -0.200 0.423 -0.298 0.039 -0.271 RESID 54 (K): -2.521 -0.031 1.244 -0.318 -0.863 -0.291 RESID 55 (E): -1.998 -0.220 0.662 1.181 1.321 -0.054 RESID 56 (G): -3.687 ----- -0.337 0.288 ----- -0.035 RESID 57 (I): -0.805 -0.296 0.380 1.261 -1.976 0.034 RESID 58 (Q): 4.316 0.412 0.719 -1.671 1.721 -0.426 RESID 59 (T): -1.211 0.121 -0.452 -0.807 0.291 0.336 RESID 60 (R): -5.442 -0.066 0.696 -0.185 0.836 -0.230 RESID 61 (K): -2.453 -0.273 -0.214 1.032 -0.887 0.189 RESID 62 (R): -0.884 -0.080 -0.423 -0.425 1.306 -0.369 DATA CS_STAT_INFO N RMS: 2.644 ppm Count: 53 Average Difference: 0.839 +/- 2.531 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 63 Average Difference: 0.024 +/- 0.260 ppm DATA CS_STAT_INFO C RMS: 0.894 ppm Count: 56 Average Difference: -0.091 +/- 0.898 ppm DATA CS_STAT_INFO CA RMS: 1.011 ppm Count: 59 Average Difference: -0.209 +/- 0.998 ppm DATA CS_STAT_INFO CB RMS: 1.381 ppm Count: 54 Average Difference: -0.375 +/- 1.342 ppm DATA CS_STAT_INFO HN RMS: 0.545 ppm Count: 53 Average Difference: -0.132 +/- 0.534 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (M): HA 4.446 4.446 4.670 -0.224 RESID 3 (M): CA 55.519 55.519 54.307 1.212 RESID 3 (M): CB 31.326 31.326 34.991 -3.665 RESID 5 (A): HA 4.331 4.331 4.462 -0.131 RESID 5 (A): CA 52.790 52.790 51.291 1.499 RESID 5 (A): CB 18.994 18.994 18.222 0.772 RESID 6 (S): N 114.306 114.306 118.044 -3.738 RESID 6 (S): HA 4.396 4.396 4.363 0.033 RESID 6 (S): C 174.599 174.599 174.304 0.295 RESID 6 (S): CA 58.426 58.426 58.945 -0.519 RESID 6 (S): CB 63.600 63.600 63.047 0.553 RESID 6 (S): H 8.188 8.188 7.937 0.251 RESID 7 (R): N 122.597 122.597 127.309 -4.712 RESID 7 (R): C 173.973 173.973 175.564 -1.591 RESID 7 (R): CA 55.973 55.973 56.280 -0.307 RESID 7 (R): CB 30.636 30.636 30.879 -0.243 RESID 7 (R): H 8.174 8.174 8.299 -0.125 RESID 8 (R): N 122.661 122.661 123.104 -0.443 RESID 8 (R): HA 4.345 4.345 4.602 -0.257 RESID 8 (R): C 176.078 176.078 175.908 0.170 RESID 8 (R): CA 55.944 55.944 55.222 0.722 RESID 8 (R): CB 30.600 30.600 31.975 -1.375 RESID 8 (R): H 8.310 8.310 8.462 -0.152 RESID 9 (V): N 120.364 120.364 121.793 -1.429 RESID 9 (V): HA 4.143 4.143 4.161 -0.018 RESID 9 (V): C 176.228 176.228 176.723 -0.495 RESID 9 (V): CA 61.926 61.926 62.184 -0.258 RESID 9 (V): CB 32.884 32.884 32.501 0.383 RESID 9 (V): H 8.044 8.044 8.416 -0.372 RESID 10 (G): N 112.431 112.431 115.448 -3.017 RESID 10 (G): C 173.297 173.297 173.725 -0.428 RESID 10 (G): CA 44.861 44.861 45.577 -0.716 RESID 10 (G): H 8.359 8.359 8.684 -0.325 RESID 11 (L): N 122.163 122.163 119.049 3.114 RESID 11 (L): HA 4.020 4.020 4.445 -0.425 RESID 11 (L): C 175.329 175.329 174.877 0.452 RESID 11 (L): CA 54.681 54.681 53.339 1.342 RESID 11 (L): CB 41.985 41.985 44.893 -2.908 RESID 11 (L): H 7.791 7.791 7.937 -0.146 RESID 12 (S): N 113.571 113.571 114.913 -1.342 RESID 12 (S): HA 5.008 5.008 5.056 -0.048 RESID 12 (S): C 172.984 172.984 173.626 -0.642 RESID 12 (S): CA 56.015 56.015 57.391 -1.376 RESID 12 (S): CB 65.417 65.417 64.470 0.947 RESID 12 (S): H 7.370 7.370 8.145 -0.775 RESID 13 (C): N 123.033 123.033 124.631 -1.598 RESID 13 (C): HA 4.436 4.436 4.773 -0.337 RESID 13 (C): C 177.379 177.379 176.808 0.571 RESID 13 (C): CA 59.612 59.612 59.099 0.513 RESID 13 (C): CB 31.140 31.140 27.329 3.811 RESID 13 (C): H 8.847 8.847 8.386 0.461 RESID 14 (A): N 133.515 133.515 132.261 1.254 RESID 14 (A): HA 4.166 4.166 4.357 -0.191 RESID 14 (A): C 177.542 177.542 176.030 1.512 RESID 14 (A): CA 55.009 55.009 52.894 2.115 RESID 14 (A): CB 18.984 18.984 17.029 1.955 RESID 14 (A): H 9.562 9.562 8.532 1.030 RESID 15 (N): N 116.510 116.510 118.280 -1.770 RESID 15 (N): HA 4.982 4.982 4.810 0.172 RESID 15 (N): C 174.972 174.972 175.658 -0.686 RESID 15 (N): CA 55.785 55.785 54.508 1.277 RESID 15 (N): CB 40.025 40.025 39.314 0.711 RESID 15 (N): H 9.082 9.082 8.165 0.917 RESID 16 (C): N 118.086 118.086 119.441 -1.355 RESID 16 (C): HA 4.915 4.915 4.644 0.271 RESID 16 (C): C 176.148 176.148 175.170 0.978 RESID 16 (C): CA 59.148 59.148 57.659 1.489 RESID 16 (C): CB 33.675 33.675 29.287 4.388 RESID 16 (C): H 8.754 8.754 7.781 0.973 RESID 17 (Q): N 115.957 115.957 117.227 -1.270 RESID 17 (Q): HA 4.283 4.283 4.069 0.214 RESID 17 (Q): C 175.056 175.056 174.910 0.146 RESID 17 (Q): CA 58.268 58.268 56.767 1.500 RESID 17 (Q): CB 25.963 25.963 26.541 -0.578 RESID 17 (Q): H 8.154 8.154 8.161 -0.007 RESID 18 (T): N 116.736 116.736 114.191 2.545 RESID 18 (T): HA 4.572 4.572 4.394 0.178 RESID 18 (T): C 173.541 173.541 175.863 -2.322 RESID 18 (T): CA 63.333 63.333 62.833 0.500 RESID 18 (T): CB 68.470 68.470 69.582 -1.112 RESID 18 (T): H 8.570 8.570 7.348 1.222 RESID 19 (T): N 112.629 112.629 120.868 -8.239 RESID 19 (T): HA 5.110 5.110 4.872 0.238 RESID 19 (T): C 175.052 175.052 175.385 -0.333 RESID 19 (T): CA 61.201 61.201 63.018 -1.817 RESID 19 (T): CB 69.800 69.800 69.293 0.506 RESID 19 (T): H 8.210 8.210 8.676 -0.466 RESID 20 (T): N 117.956 117.956 117.860 0.096 RESID 20 (T): HA 4.806 4.806 4.318 0.488 RESID 20 (T): C 171.976 171.976 173.542 -1.566 RESID 20 (T): CA 60.247 60.247 62.490 -2.243 RESID 20 (T): CB 70.586 70.586 68.926 1.660 RESID 20 (T): H 8.289 8.289 7.856 0.432 RESID 21 (T): N 117.356 117.356 120.381 -3.025 RESID 21 (T): HA 4.473 4.473 4.494 -0.021 RESID 21 (T): CA 60.102 60.102 60.369 -0.267 RESID 21 (T): CB 67.491 67.491 69.711 -2.220 RESID 21 (T): H 7.935 7.935 8.241 -0.306 RESID 22 (T): HA 4.146 4.146 4.390 -0.244 RESID 22 (T): C 174.768 174.768 174.559 0.209 RESID 22 (T): CA 62.686 62.686 62.091 0.595 RESID 22 (T): CB 68.860 68.860 69.873 -1.013 RESID 23 (L): N 123.337 123.337 121.788 1.549 RESID 23 (L): HA 4.335 4.335 4.620 -0.285 RESID 23 (L): C 173.967 173.967 174.556 -0.589 RESID 23 (L): CA 55.281 55.281 54.780 0.501 RESID 23 (L): CB 44.591 44.591 45.081 -0.490 RESID 23 (L): H 6.977 6.977 7.315 -0.338 RESID 24 (W): N 124.656 124.656 128.148 -3.492 RESID 24 (W): HA 4.634 4.634 5.004 -0.370 RESID 24 (W): C 176.694 176.694 175.520 1.174 RESID 24 (W): CA 57.089 57.089 56.388 0.701 RESID 24 (W): CB 29.782 29.782 29.393 0.389 RESID 24 (W): H 8.410 8.410 8.471 -0.061 RESID 25 (R): N 124.317 124.317 121.736 2.581 RESID 25 (R): HA 4.659 4.659 4.609 0.050 RESID 25 (R): C 175.388 175.388 175.660 -0.272 RESID 25 (R): CA 54.300 54.300 55.221 -0.921 RESID 25 (R): CB 32.756 32.756 31.919 0.837 RESID 25 (R): H 9.147 9.147 8.266 0.881 RESID 26 (R): N 119.065 119.065 121.246 -2.181 RESID 26 (R): HA 5.375 5.375 5.294 0.081 RESID 26 (R): C 176.947 176.947 176.704 0.243 RESID 26 (R): CA 54.256 54.256 54.809 -0.553 RESID 26 (R): CB 33.981 33.981 31.287 2.694 RESID 26 (R): H 8.329 8.329 8.543 -0.214 RESID 27 (N): N 121.087 121.087 122.673 -1.586 RESID 27 (N): HA 4.854 4.854 4.712 0.142 RESID 27 (N): C 177.469 177.469 176.842 0.627 RESID 27 (N): CA 50.644 50.644 51.819 -1.175 RESID 27 (N): CB 38.667 38.667 38.958 -0.291 RESID 27 (N): H 8.852 8.852 8.249 0.603 RESID 28 (A): N 121.634 121.634 121.017 0.617 RESID 28 (A): HA 4.100 4.100 4.237 -0.137 RESID 28 (A): C 178.729 178.729 178.216 0.513 RESID 28 (A): CA 54.930 54.930 54.098 0.832 RESID 28 (A): CB 18.157 18.157 18.675 -0.518 RESID 28 (A): H 8.565 8.565 8.719 -0.154 RESID 29 (E): N 115.497 115.497 118.054 -2.557 RESID 29 (E): HA 4.322 4.322 4.346 -0.024 RESID 29 (E): C 176.463 176.463 176.975 -0.512 RESID 29 (E): CA 56.619 56.619 55.824 0.795 RESID 29 (E): CB 29.211 29.211 29.932 -0.721 RESID 29 (E): H 7.670 7.670 8.148 -0.478 RESID 30 (G): N 107.426 107.426 107.798 -0.372 RESID 30 (G): C 174.292 174.292 174.688 -0.396 RESID 30 (G): CA 45.254 45.254 45.182 0.072 RESID 30 (G): H 8.186 8.186 7.843 0.343 RESID 31 (E): N 122.429 122.429 121.353 1.076 RESID 31 (E): HA 4.624 4.624 4.654 -0.030 RESID 31 (E): C 174.006 174.006 174.252 -0.246 RESID 31 (E): CA 53.489 53.489 53.560 -0.071 RESID 31 (E): CB 29.221 29.221 29.948 -0.727 RESID 31 (E): H 8.250 8.250 8.203 0.047 RESID 32 (P): HA 5.010 5.010 4.860 0.150 RESID 32 (P): C 176.167 176.167 176.427 -0.260 RESID 32 (P): CA 62.722 62.722 62.367 0.355 RESID 32 (P): CB 32.031 32.031 31.084 0.947 RESID 33 (V): N 114.800 114.800 120.785 -5.985 RESID 33 (V): HA 5.741 5.741 4.718 1.023 RESID 33 (V): C 174.756 174.756 175.436 -0.680 RESID 33 (V): CA 58.759 58.759 59.097 -0.338 RESID 33 (V): CB 36.799 36.799 33.906 2.893 RESID 33 (V): H 8.513 8.513 8.514 -0.001 RESID 34 (C): N 121.864 121.864 119.966 1.898 RESID 34 (C): HA 4.225 4.225 4.481 -0.256 RESID 34 (C): C 174.890 174.890 177.080 -2.190 RESID 34 (C): CA 57.946 57.946 57.804 0.142 RESID 34 (C): CB 31.054 31.054 29.061 1.992 RESID 34 (C): H 9.818 9.818 8.239 1.579 RESID 35 (N): N 118.528 118.528 120.091 -1.563 RESID 35 (N): HA 4.084 4.084 4.320 -0.236 RESID 35 (N): C 176.491 176.491 177.219 -0.728 RESID 35 (N): CA 57.609 57.609 56.330 1.279 RESID 35 (N): CB 39.471 39.471 37.396 2.075 RESID 35 (N): H 7.848 7.848 8.426 -0.578 RESID 36 (A): N 119.132 119.132 122.447 -3.315 RESID 36 (A): HA 4.138 4.138 4.194 -0.056 RESID 36 (A): C 181.983 181.983 179.777 2.206 RESID 36 (A): CA 55.564 55.564 54.773 0.791 RESID 36 (A): CB 18.382 18.382 18.551 -0.169 RESID 36 (A): H 8.173 8.173 8.488 -0.315 RESID 37 (C): N 122.296 122.296 116.361 5.935 RESID 37 (C): HA 4.014 4.014 4.486 -0.472 RESID 37 (C): C 179.567 179.567 177.465 2.102 RESID 37 (C): CA 65.467 65.467 61.693 3.774 RESID 37 (C): CB 28.909 28.909 26.863 2.046 RESID 37 (C): H 9.277 9.277 7.756 1.521 RESID 38 (G): N 109.645 109.645 109.468 0.177 RESID 38 (G): C 176.325 176.325 175.922 0.403 RESID 38 (G): CA 47.455 47.455 47.043 0.412 RESID 38 (G): H 9.307 9.307 8.290 1.017 RESID 39 (L): N 123.534 123.534 121.853 1.681 RESID 39 (L): HA 4.064 4.064 4.027 0.037 RESID 39 (L): C 178.462 178.462 178.189 0.273 RESID 39 (L): CA 57.752 57.752 57.315 0.438 RESID 39 (L): CB 41.782 41.782 41.889 -0.107 RESID 39 (L): H 8.744 8.744 8.237 0.507 RESID 40 (Y): N 119.827 119.827 120.619 -0.792 RESID 40 (Y): HA 4.079 4.079 4.296 -0.217 RESID 40 (Y): C 178.192 178.192 177.769 0.423 RESID 40 (Y): CA 62.219 62.219 61.598 0.621 RESID 40 (Y): CB 39.741 39.741 38.648 1.093 RESID 40 (Y): H 7.838 7.838 7.603 0.235 RESID 41 (M): N 117.089 117.089 119.666 -2.577 RESID 41 (M): HA 4.532 4.532 4.367 0.165 RESID 41 (M): C 179.203 179.203 178.387 0.816 RESID 41 (M): CA 57.683 57.683 57.377 0.306 RESID 41 (M): CB 31.780 31.780 32.467 -0.687 RESID 41 (M): H 7.848 7.848 8.184 -0.336 RESID 42 (K): N 120.513 120.513 119.500 1.013 RESID 42 (K): HA 4.021 4.021 4.113 -0.092 RESID 42 (K): C 177.902 177.902 178.272 -0.370 RESID 42 (K): CA 58.892 58.892 58.685 0.207 RESID 42 (K): CB 32.333 32.333 32.308 0.025 RESID 42 (K): H 7.795 7.795 7.703 0.092 RESID 43 (L): N 117.559 117.559 117.676 -0.117 RESID 43 (L): HA 4.030 4.030 4.028 0.002 RESID 43 (L): C 178.555 178.555 178.189 0.366 RESID 43 (L): CA 56.779 56.779 56.268 0.511 RESID 43 (L): CB 42.406 42.406 42.790 -0.384 RESID 43 (L): H 7.780 7.780 7.713 0.067 RESID 44 (H): N 113.809 113.809 113.201 0.608 RESID 44 (H): HA 4.653 4.653 4.742 -0.089 RESID 44 (H): C 176.699 176.699 176.694 0.005 RESID 44 (H): CA 56.739 56.739 55.774 0.965 RESID 44 (H): CB 31.966 31.966 31.149 0.817 RESID 44 (H): H 8.367 8.367 7.950 0.417 RESID 45 (G): N 108.589 108.589 109.748 -1.159 RESID 45 (G): C 172.853 172.853 174.209 -1.356 RESID 45 (G): CA 46.083 46.083 46.382 -0.299 RESID 45 (G): H 8.534 8.534 8.101 0.433 RESID 46 (V): N 112.990 112.990 117.674 -4.684 RESID 46 (V): HA 4.762 4.762 4.769 -0.007 RESID 46 (V): C 171.867 171.867 174.852 -2.985 RESID 46 (V): CA 57.556 57.556 58.404 -0.848 RESID 46 (V): CB 33.456 33.456 32.299 1.157 RESID 46 (V): H 7.365 7.365 7.612 -0.247 RESID 47 (P): HA 4.615 4.615 4.827 -0.212 RESID 47 (P): C 176.310 176.310 176.058 0.252 RESID 47 (P): CA 61.715 61.715 61.826 -0.111 RESID 47 (P): CB 32.124 32.124 32.887 -0.763 RESID 48 (R): N 123.227 123.227 120.461 2.766 RESID 48 (R): HA 3.134 3.134 3.540 -0.406 RESID 48 (R): C 174.677 174.677 174.033 0.644 RESID 48 (R): CA 54.500 54.500 53.608 0.892 RESID 48 (R): CB 32.836 32.836 30.107 2.729 RESID 48 (R): H 8.759 8.759 8.355 0.404 RESID 49 (P): HA 4.311 4.311 4.431 -0.120 RESID 49 (P): C 176.503 176.503 176.190 0.313 RESID 49 (P): CA 62.433 62.433 62.658 -0.225 RESID 49 (P): CB 32.063 32.063 32.197 -0.134 RESID 50 (L): N 122.599 122.599 121.379 1.220 RESID 50 (L): HA 4.279 4.279 4.586 -0.307 RESID 50 (L): C 177.387 177.387 177.415 -0.028 RESID 50 (L): CA 54.535 54.535 53.946 0.589 RESID 50 (L): CB 42.345 42.345 43.449 -1.104 RESID 50 (L): H 8.282 8.282 8.413 -0.131 RESID 51 (A): N 123.340 123.340 125.496 -2.156 RESID 51 (A): HA 4.246 4.246 4.408 -0.162 RESID 51 (A): C 177.611 177.611 176.696 0.915 RESID 51 (A): CA 52.471 52.471 52.103 0.367 RESID 51 (A): CB 18.978 18.978 18.343 0.635 RESID 51 (A): H 8.202 8.202 8.369 -0.167 RESID 52 (M): N 118.463 118.463 123.299 -4.836 RESID 52 (M): HA 4.414 4.414 4.633 -0.219 RESID 52 (M): C 175.998 175.998 175.268 0.730 RESID 52 (M): CA 55.392 55.392 54.097 1.295 RESID 52 (M): CB 32.700 32.700 35.415 -2.715 RESID 52 (M): H 8.161 8.161 8.171 -0.010 RESID 53 (R): N 122.298 122.298 123.250 -0.952 RESID 53 (R): HA 4.331 4.331 4.035 0.296 RESID 53 (R): C 176.025 176.025 175.770 0.255 RESID 53 (R): CA 56.000 56.000 57.724 -1.724 RESID 53 (R): CB 30.547 30.547 29.097 1.450 RESID 53 (R): H 8.234 8.234 8.752 -0.518 RESID 54 (K): N 123.180 123.180 118.211 4.969 RESID 54 (K): HA 4.294 4.294 3.929 0.365 RESID 54 (K): C 176.467 176.467 176.624 -0.157 RESID 54 (K): CA 56.354 56.354 57.693 -1.339 RESID 54 (K): CB 32.904 32.904 31.032 1.872 RESID 54 (K): H 8.377 8.377 8.607 -0.230 RESID 55 (E): N 121.942 121.942 120.222 1.720 RESID 55 (E): HA 4.302 4.302 4.322 -0.020 RESID 55 (E): C 176.868 176.868 176.176 0.692 RESID 55 (E): CA 56.580 56.580 56.154 0.426 RESID 55 (E): CB 30.242 30.242 27.765 2.477 RESID 55 (E): H 8.509 8.509 7.590 0.919 RESID 56 (G): N 109.694 109.694 108.663 1.031 RESID 56 (G): C 174.144 174.144 174.633 -0.489 RESID 56 (G): CA 45.117 45.117 45.353 -0.236 RESID 56 (G): H 8.409 8.409 7.934 0.475 RESID 57 (I): N 119.901 119.901 121.485 -1.584 RESID 57 (I): HA 4.151 4.151 4.443 -0.292 RESID 57 (I): C 176.529 176.529 174.876 1.653 RESID 57 (I): CA 61.303 61.303 60.584 0.719 RESID 57 (I): CB 38.606 38.606 36.992 1.615 RESID 57 (I): H 8.025 8.025 8.023 0.002 RESID 58 (Q): N 124.003 124.003 126.982 -2.979 RESID 58 (Q): HA 4.411 4.411 4.709 -0.298 RESID 58 (Q): C 176.143 176.143 175.636 0.507 RESID 58 (Q): CA 55.731 55.731 55.345 0.386 RESID 58 (Q): CB 29.258 29.258 29.716 -0.458 RESID 58 (Q): H 8.550 8.550 8.275 0.275 RESID 59 (T): N 115.836 115.836 114.171 1.665 RESID 59 (T): HA 4.296 4.296 4.570 -0.274 RESID 59 (T): C 174.411 174.411 174.396 0.015 RESID 59 (T): CA 61.953 61.953 61.826 0.127 RESID 59 (T): CB 69.586 69.586 69.242 0.344 RESID 59 (T): H 8.171 8.171 8.417 -0.246 RESID 60 (R): N 123.534 123.534 122.098 1.436 RESID 60 (R): HA 4.350 4.350 3.964 0.386 RESID 60 (R): C 176.071 176.071 175.362 0.709 RESID 60 (R): CA 55.927 55.927 56.525 -0.598 RESID 60 (R): CB 30.731 30.731 29.473 1.258 RESID 60 (R): H 8.301 8.301 8.774 -0.473 RESID 61 (K): N 121.266 121.266 124.342 -3.076 RESID 61 (K): HA 4.298 4.298 4.177 0.121 RESID 61 (K): C 176.325 176.325 176.385 -0.060 RESID 61 (K): CA 56.296 56.296 56.616 -0.320 RESID 61 (K): CB 32.917 32.917 32.762 0.155 RESID 61 (K): H 8.146 8.146 8.362 -0.216 RESID 62 (R): N 123.156 123.156 125.729 -2.573 RESID 62 (R): HA 4.328 4.328 4.381 -0.053 RESID 62 (R): C 175.275 175.275 175.792 -0.517 RESID 62 (R): CA 56.082 56.082 55.914 0.168 RESID 62 (R): CB 30.929 30.929 30.583 0.346 RESID 62 (R): H 8.391 8.391 8.632 -0.241 N HA C CA CB H RESID 5 (A): ----- -0.131 ----- 1.499 0.772 ----- RESID 6 (S): -3.738 0.033 0.295 -0.519 0.553 0.251 RESID 7 (R): -4.712 ----- -1.591 -0.307 -0.243 -0.125 RESID 8 (R): -0.443 -0.257 0.170 0.722 -1.375 -0.152 RESID 9 (V): -1.429 -0.018 -0.495 -0.258 0.383 -0.372 RESID 10 (G): -3.017 ----- -0.428 -0.716 ----- -0.325 RESID 11 (L): 3.114 -0.425 0.452 1.342 -2.908 -0.146 RESID 12 (S): -1.342 -0.048 -0.642 -1.376 0.947 -0.775 RESID 13 (C): -1.598 -0.337 0.571 0.513 3.811 0.461 RESID 14 (A): 1.254 -0.191 1.512 2.115 1.955 1.030 RESID 15 (N): -1.770 0.172 -0.686 1.277 0.711 0.917 RESID 16 (C): -1.355 0.271 0.978 1.489 4.388 0.973 RESID 17 (Q): -1.270 0.214 0.146 1.500 -0.578 -0.007 RESID 18 (T): 2.545 0.178 -2.322 0.500 -1.112 1.222 RESID 19 (T): -8.239 0.238 -0.333 -1.817 0.506 -0.466 RESID 20 (T): 0.096 0.488 -1.566 -2.243 1.660 0.432 RESID 21 (T): -3.025 -0.021 ----- -0.267 -2.220 -0.306 RESID 22 (T): ----- -0.244 0.209 0.595 -1.013 ----- RESID 23 (L): 1.549 -0.285 -0.589 0.501 -0.490 -0.338 RESID 24 (W): -3.492 -0.370 1.174 0.701 0.389 -0.061 RESID 25 (R): 2.581 0.050 -0.272 -0.921 0.837 0.881 RESID 26 (R): -2.181 0.081 0.243 -0.553 2.694 -0.214 RESID 27 (N): -1.586 0.142 0.627 -1.175 -0.291 0.603 RESID 28 (A): 0.617 -0.137 0.513 0.832 -0.518 -0.154 RESID 29 (E): -2.557 -0.024 -0.512 0.795 -0.721 -0.478 RESID 30 (G): -0.372 ----- -0.396 0.072 ----- 0.343 RESID 31 (E): 1.076 -0.030 -0.246 -0.071 -0.727 0.047 RESID 32 (P): ----- 0.150 -0.260 0.355 0.947 ----- RESID 33 (V): -5.985 1.023 -0.680 -0.338 2.893 -0.001 RESID 34 (C): 1.898 -0.256 -2.190 0.142 1.992 1.579 RESID 35 (N): -1.563 -0.236 -0.728 1.279 2.075 -0.578 RESID 36 (A): -3.315 -0.056 2.206 0.791 -0.169 -0.315 RESID 37 (C): 5.935 -0.472 2.102 3.774 2.046 1.521 RESID 38 (G): 0.177 ----- 0.403 0.412 ----- 1.017 RESID 39 (L): 1.681 0.037 0.273 0.438 -0.107 0.507 RESID 40 (Y): -0.792 -0.217 0.423 0.621 1.093 0.235 RESID 41 (M): -2.577 0.165 0.816 0.306 -0.687 -0.336 RESID 42 (K): 1.013 -0.092 -0.370 0.207 0.025 0.092 RESID 43 (L): -0.117 0.002 0.366 0.511 -0.384 0.067 RESID 44 (H): 0.608 -0.089 0.005 0.965 0.817 0.417 RESID 45 (G): -1.159 ----- -1.356 -0.299 ----- 0.433 RESID 46 (V): -4.684 -0.007 -2.985 -0.848 1.157 -0.247 RESID 47 (P): ----- -0.212 0.252 -0.111 -0.763 ----- RESID 48 (R): 2.766 -0.406 0.644 0.892 2.729 0.404 RESID 49 (P): ----- -0.120 0.313 -0.225 -0.134 ----- RESID 50 (L): 1.220 -0.307 -0.028 0.589 -1.104 -0.131 RESID 51 (A): -2.156 -0.162 0.915 0.367 0.635 -0.167 RESID 52 (M): -4.836 -0.219 0.730 1.295 -2.715 -0.010 RESID 53 (R): -0.952 0.296 0.255 -1.724 1.450 -0.518 RESID 54 (K): 4.969 0.365 -0.157 -1.339 1.872 -0.230 RESID 55 (E): 1.720 -0.020 0.692 0.426 2.477 0.919 RESID 56 (G): 1.031 ----- -0.489 -0.236 ----- 0.475 RESID 57 (I): -1.584 -0.292 1.653 0.719 1.615 0.002 RESID 58 (Q): -2.979 -0.298 0.507 0.386 -0.458 0.275 RESID 59 (T): 1.665 -0.274 0.015 0.127 0.344 -0.246 RESID 60 (R): 1.436 0.386 0.709 -0.598 1.258 -0.473 RESID 61 (K): -3.076 0.121 -0.060 -0.320 0.155 -0.216 RESID 62 (R): -2.573 -0.053 -0.517 0.168 0.346 -0.241 DATA CS_STAT_INFO N RMS: 2.788 ppm Count: 53 Average Difference: 0.783 +/- 2.701 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 63 Average Difference: 0.020 +/- 0.281 ppm DATA CS_STAT_INFO C RMS: 0.968 ppm Count: 56 Average Difference: -0.005 +/- 0.977 ppm DATA CS_STAT_INFO CA RMS: 1.027 ppm Count: 59 Average Difference: -0.240 +/- 1.007 ppm DATA CS_STAT_INFO CB RMS: 1.628 ppm Count: 54 Average Difference: -0.429 +/- 1.586 ppm DATA CS_STAT_INFO HN RMS: 0.565 ppm Count: 53 Average Difference: -0.141 +/- 0.552 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (M): HA 4.446 4.446 4.716 -0.270 RESID 3 (M): CA 55.519 55.519 55.284 0.235 RESID 3 (M): CB 31.326 31.326 32.775 -1.449 RESID 5 (A): HA 4.331 4.331 4.385 -0.054 RESID 5 (A): CA 52.790 52.790 52.009 0.781 RESID 5 (A): CB 18.994 18.994 18.126 0.868 RESID 6 (S): N 114.306 114.306 116.942 -2.636 RESID 6 (S): HA 4.396 4.396 4.420 -0.024 RESID 6 (S): C 174.599 174.599 174.376 0.223 RESID 6 (S): CA 58.426 58.426 58.841 -0.415 RESID 6 (S): CB 63.600 63.600 63.565 0.035 RESID 6 (S): H 8.188 8.188 8.356 -0.168 RESID 7 (R): N 122.597 122.597 120.366 2.231 RESID 7 (R): C 173.973 173.973 174.625 -0.652 RESID 7 (R): CA 55.973 55.973 54.851 1.122 RESID 7 (R): CB 30.636 30.636 31.285 -0.649 RESID 7 (R): H 8.174 8.174 7.674 0.500 RESID 8 (R): N 122.661 122.661 122.375 0.286 RESID 8 (R): HA 4.345 4.345 4.195 0.150 RESID 8 (R): C 176.078 176.078 175.825 0.253 RESID 8 (R): CA 55.944 55.944 56.758 -0.814 RESID 8 (R): CB 30.600 30.600 29.057 1.543 RESID 8 (R): H 8.310 8.310 8.696 -0.386 RESID 9 (V): N 120.364 120.364 124.145 -3.781 RESID 9 (V): HA 4.143 4.143 3.965 0.178 RESID 9 (V): C 176.228 176.228 176.896 -0.668 RESID 9 (V): CA 61.926 61.926 64.197 -2.271 RESID 9 (V): CB 32.884 32.884 32.215 0.669 RESID 9 (V): H 8.044 8.044 8.162 -0.118 RESID 10 (G): N 112.431 112.431 106.503 5.928 RESID 10 (G): C 173.297 173.297 172.850 0.447 RESID 10 (G): CA 44.861 44.861 44.649 0.212 RESID 10 (G): H 8.359 8.359 8.178 0.181 RESID 11 (L): N 122.163 122.163 117.117 5.046 RESID 11 (L): HA 4.020 4.020 3.776 0.244 RESID 11 (L): C 175.329 175.329 174.983 0.346 RESID 11 (L): CA 54.681 54.681 54.930 -0.249 RESID 11 (L): CB 41.985 41.985 41.864 0.121 RESID 11 (L): H 7.791 7.791 7.775 0.016 RESID 12 (S): N 113.571 113.571 111.130 2.441 RESID 12 (S): HA 5.008 5.008 5.247 -0.239 RESID 12 (S): C 172.984 172.984 174.248 -1.264 RESID 12 (S): CA 56.015 56.015 56.667 -0.652 RESID 12 (S): CB 65.417 65.417 66.044 -0.627 RESID 12 (S): H 7.370 7.370 7.924 -0.554 RESID 13 (C): N 123.033 123.033 124.052 -1.019 RESID 13 (C): HA 4.436 4.436 5.048 -0.612 RESID 13 (C): C 177.379 177.379 177.154 0.225 RESID 13 (C): CA 59.612 59.612 59.363 0.249 RESID 13 (C): CB 31.140 31.140 26.732 4.408 RESID 13 (C): H 8.847 8.847 8.814 0.033 RESID 14 (A): N 133.515 133.515 132.639 0.876 RESID 14 (A): HA 4.166 4.166 4.051 0.115 RESID 14 (A): C 177.542 177.542 178.004 -0.462 RESID 14 (A): CA 55.009 55.009 54.721 0.288 RESID 14 (A): CB 18.984 18.984 18.860 0.124 RESID 14 (A): H 9.562 9.562 8.791 0.771 RESID 15 (N): N 116.510 116.510 115.418 1.092 RESID 15 (N): HA 4.982 4.982 4.797 0.185 RESID 15 (N): C 174.972 174.972 175.995 -1.023 RESID 15 (N): CA 55.785 55.785 55.461 0.324 RESID 15 (N): CB 40.025 40.025 39.998 0.027 RESID 15 (N): H 9.082 9.082 8.116 0.966 RESID 16 (C): N 118.086 118.086 113.986 4.100 RESID 16 (C): HA 4.915 4.915 4.725 0.190 RESID 16 (C): C 176.148 176.148 174.618 1.530 RESID 16 (C): CA 59.148 59.148 57.905 1.243 RESID 16 (C): CB 33.675 33.675 29.064 4.611 RESID 16 (C): H 8.754 8.754 7.573 1.181 RESID 17 (Q): N 115.957 115.957 117.806 -1.849 RESID 17 (Q): HA 4.283 4.283 4.099 0.184 RESID 17 (Q): C 175.056 175.056 175.005 0.051 RESID 17 (Q): CA 58.268 58.268 56.885 1.383 RESID 17 (Q): CB 25.963 25.963 25.900 0.063 RESID 17 (Q): H 8.154 8.154 8.281 -0.127 RESID 18 (T): N 116.736 116.736 113.628 3.108 RESID 18 (T): HA 4.572 4.572 4.318 0.254 RESID 18 (T): C 173.541 173.541 175.603 -2.062 RESID 18 (T): CA 63.333 63.333 61.805 1.528 RESID 18 (T): CB 68.470 68.470 69.620 -1.150 RESID 18 (T): H 8.570 8.570 7.491 1.079 RESID 19 (T): N 112.629 112.629 120.967 -8.338 RESID 19 (T): HA 5.110 5.110 4.862 0.248 RESID 19 (T): C 175.052 175.052 175.454 -0.402 RESID 19 (T): CA 61.201 61.201 63.851 -2.650 RESID 19 (T): CB 69.800 69.800 69.298 0.502 RESID 19 (T): H 8.210 8.210 8.745 -0.535 RESID 20 (T): N 117.956 117.956 116.589 1.367 RESID 20 (T): HA 4.806 4.806 4.350 0.456 RESID 20 (T): C 171.976 171.976 174.116 -2.140 RESID 20 (T): CA 60.247 60.247 62.466 -2.219 RESID 20 (T): CB 70.586 70.586 68.712 1.875 RESID 20 (T): H 8.289 8.289 7.433 0.856 RESID 21 (T): N 117.356 117.356 116.256 1.100 RESID 21 (T): HA 4.473 4.473 4.183 0.290 RESID 21 (T): CA 60.102 60.102 62.401 -2.300 RESID 21 (T): CB 67.491 67.491 70.132 -2.641 RESID 21 (T): H 7.935 7.935 7.474 0.461 RESID 22 (T): HA 4.146 4.146 4.122 0.024 RESID 22 (T): C 174.768 174.768 174.743 0.025 RESID 22 (T): CA 62.686 62.686 63.447 -0.761 RESID 22 (T): CB 68.860 68.860 68.999 -0.139 RESID 23 (L): N 123.337 123.337 121.788 1.549 RESID 23 (L): HA 4.335 4.335 4.618 -0.283 RESID 23 (L): C 173.967 173.967 174.871 -0.904 RESID 23 (L): CA 55.281 55.281 54.421 0.860 RESID 23 (L): CB 44.591 44.591 43.830 0.762 RESID 23 (L): H 6.977 6.977 7.728 -0.751 RESID 24 (W): N 124.656 124.656 125.215 -0.559 RESID 24 (W): HA 4.634 4.634 4.975 -0.341 RESID 24 (W): C 176.694 176.694 175.876 0.818 RESID 24 (W): CA 57.089 57.089 56.361 0.728 RESID 24 (W): CB 29.782 29.782 31.763 -1.981 RESID 24 (W): H 8.410 8.410 8.329 0.081 RESID 25 (R): N 124.317 124.317 120.316 4.001 RESID 25 (R): HA 4.659 4.659 4.964 -0.305 RESID 25 (R): C 175.388 175.388 175.102 0.286 RESID 25 (R): CA 54.300 54.300 54.111 0.189 RESID 25 (R): CB 32.756 32.756 34.393 -1.637 RESID 25 (R): H 9.147 9.147 9.249 -0.102 RESID 26 (R): N 119.065 119.065 119.870 -0.805 RESID 26 (R): HA 5.375 5.375 5.159 0.216 RESID 26 (R): C 176.947 176.947 176.256 0.691 RESID 26 (R): CA 54.256 54.256 54.130 0.126 RESID 26 (R): CB 33.981 33.981 31.781 2.200 RESID 26 (R): H 8.329 8.329 8.551 -0.222 RESID 27 (N): N 121.087 121.087 121.625 -0.538 RESID 27 (N): HA 4.854 4.854 4.844 0.010 RESID 27 (N): C 177.469 177.469 176.010 1.459 RESID 27 (N): CA 50.644 50.644 51.825 -1.181 RESID 27 (N): CB 38.667 38.667 39.322 -0.655 RESID 27 (N): H 8.852 8.852 8.105 0.747 RESID 28 (A): N 121.634 121.634 120.675 0.959 RESID 28 (A): HA 4.100 4.100 4.151 -0.051 RESID 28 (A): C 178.729 178.729 178.838 -0.109 RESID 28 (A): CA 54.930 54.930 54.330 0.600 RESID 28 (A): CB 18.157 18.157 18.861 -0.704 RESID 28 (A): H 8.565 8.565 8.748 -0.183 RESID 29 (E): N 115.497 115.497 117.775 -2.278 RESID 29 (E): HA 4.322 4.322 4.286 0.036 RESID 29 (E): C 176.463 176.463 177.582 -1.119 RESID 29 (E): CA 56.619 56.619 56.309 0.310 RESID 29 (E): CB 29.211 29.211 30.204 -0.993 RESID 29 (E): H 7.670 7.670 8.154 -0.484 RESID 30 (G): N 107.426 107.426 106.842 0.584 RESID 30 (G): C 174.292 174.292 174.148 0.144 RESID 30 (G): CA 45.254 45.254 44.840 0.414 RESID 30 (G): H 8.186 8.186 8.284 -0.098 RESID 31 (E): N 122.429 122.429 121.463 0.966 RESID 31 (E): HA 4.624 4.624 4.672 -0.048 RESID 31 (E): C 174.006 174.006 174.455 -0.449 RESID 31 (E): CA 53.489 53.489 53.553 -0.064 RESID 31 (E): CB 29.221 29.221 29.526 -0.305 RESID 31 (E): H 8.250 8.250 8.216 0.034 RESID 32 (P): HA 5.010 5.010 4.917 0.093 RESID 32 (P): C 176.167 176.167 176.563 -0.396 RESID 32 (P): CA 62.722 62.722 62.582 0.140 RESID 32 (P): CB 32.031 32.031 31.131 0.899 RESID 33 (V): N 114.800 114.800 119.329 -4.529 RESID 33 (V): HA 5.741 5.741 4.762 0.979 RESID 33 (V): C 174.756 174.756 176.039 -1.283 RESID 33 (V): CA 58.759 58.759 59.172 -0.413 RESID 33 (V): CB 36.799 36.799 34.393 2.406 RESID 33 (V): H 8.513 8.513 8.041 0.472 RESID 34 (C): N 121.864 121.864 120.754 1.110 RESID 34 (C): HA 4.225 4.225 4.237 -0.012 RESID 34 (C): C 174.890 174.890 176.234 -1.344 RESID 34 (C): CA 57.946 57.946 57.517 0.428 RESID 34 (C): CB 31.054 31.054 28.447 2.607 RESID 34 (C): H 9.818 9.818 8.358 1.460 RESID 35 (N): N 118.528 118.528 120.051 -1.523 RESID 35 (N): HA 4.084 4.084 4.253 -0.169 RESID 35 (N): C 176.491 176.491 176.869 -0.378 RESID 35 (N): CA 57.609 57.609 56.646 0.963 RESID 35 (N): CB 39.471 39.471 38.490 0.981 RESID 35 (N): H 7.848 7.848 8.118 -0.270 RESID 36 (A): N 119.132 119.132 121.697 -2.565 RESID 36 (A): HA 4.138 4.138 4.037 0.101 RESID 36 (A): C 181.983 181.983 180.056 1.927 RESID 36 (A): CA 55.564 55.564 55.050 0.514 RESID 36 (A): CB 18.382 18.382 18.252 0.130 RESID 36 (A): H 8.173 8.173 8.339 -0.166 RESID 37 (C): N 122.296 122.296 116.104 6.192 RESID 37 (C): HA 4.014 4.014 4.283 -0.269 RESID 37 (C): C 179.567 179.567 177.624 1.943 RESID 37 (C): CA 65.467 65.467 62.257 3.210 RESID 37 (C): CB 28.909 28.909 26.417 2.492 RESID 37 (C): H 9.277 9.277 7.777 1.500 RESID 38 (G): N 109.645 109.645 108.454 1.191 RESID 38 (G): C 176.325 176.325 175.899 0.426 RESID 38 (G): CA 47.455 47.455 46.759 0.696 RESID 38 (G): H 9.307 9.307 8.001 1.306 RESID 39 (L): N 123.534 123.534 122.682 0.852 RESID 39 (L): HA 4.064 4.064 4.026 0.038 RESID 39 (L): C 178.462 178.462 178.159 0.303 RESID 39 (L): CA 57.752 57.752 57.601 0.151 RESID 39 (L): CB 41.782 41.782 41.864 -0.081 RESID 39 (L): H 8.744 8.744 7.908 0.836 RESID 40 (Y): N 119.827 119.827 119.520 0.307 RESID 40 (Y): HA 4.079 4.079 4.163 -0.084 RESID 40 (Y): C 178.192 178.192 177.486 0.706 RESID 40 (Y): CA 62.219 62.219 61.891 0.329 RESID 40 (Y): CB 39.741 39.741 38.815 0.926 RESID 40 (Y): H 7.838 7.838 7.570 0.268 RESID 41 (M): N 117.089 117.089 119.230 -2.141 RESID 41 (M): HA 4.532 4.532 4.523 0.009 RESID 41 (M): C 179.203 179.203 178.403 0.800 RESID 41 (M): CA 57.683 57.683 58.604 -0.921 RESID 41 (M): CB 31.780 31.780 32.826 -1.046 RESID 41 (M): H 7.848 7.848 8.085 -0.237 RESID 42 (K): N 120.513 120.513 120.645 -0.132 RESID 42 (K): HA 4.021 4.021 4.055 -0.034 RESID 42 (K): C 177.902 177.902 178.030 -0.128 RESID 42 (K): CA 58.892 58.892 58.767 0.124 RESID 42 (K): CB 32.333 32.333 32.053 0.279 RESID 42 (K): H 7.795 7.795 7.665 0.130 RESID 43 (L): N 117.559 117.559 118.700 -1.141 RESID 43 (L): HA 4.030 4.030 3.877 0.153 RESID 43 (L): C 178.555 178.555 178.680 -0.125 RESID 43 (L): CA 56.779 56.779 56.972 -0.193 RESID 43 (L): CB 42.406 42.406 42.100 0.306 RESID 43 (L): H 7.780 7.780 7.455 0.325 RESID 44 (H): N 113.809 113.809 112.643 1.166 RESID 44 (H): HA 4.653 4.653 4.761 -0.108 RESID 44 (H): C 176.699 176.699 176.802 -0.103 RESID 44 (H): CA 56.739 56.739 56.002 0.737 RESID 44 (H): CB 31.966 31.966 31.058 0.908 RESID 44 (H): H 8.367 8.367 8.051 0.316 RESID 45 (G): N 108.589 108.589 109.304 -0.715 RESID 45 (G): C 172.853 172.853 173.795 -0.942 RESID 45 (G): CA 46.083 46.083 46.359 -0.276 RESID 45 (G): H 8.534 8.534 8.201 0.333 RESID 46 (V): N 112.990 112.990 117.974 -4.984 RESID 46 (V): HA 4.762 4.762 4.617 0.145 RESID 46 (V): C 171.867 171.867 174.507 -2.640 RESID 46 (V): CA 57.556 57.556 59.160 -1.605 RESID 46 (V): CB 33.456 33.456 31.850 1.606 RESID 46 (V): H 7.365 7.365 7.404 -0.039 RESID 47 (P): HA 4.615 4.615 4.801 -0.186 RESID 47 (P): C 176.310 176.310 176.515 -0.205 RESID 47 (P): CA 61.715 61.715 61.480 0.235 RESID 47 (P): CB 32.124 32.124 32.585 -0.461 RESID 48 (R): N 123.227 123.227 119.044 4.183 RESID 48 (R): HA 3.134 3.134 3.605 -0.471 RESID 48 (R): C 174.677 174.677 174.265 0.412 RESID 48 (R): CA 54.500 54.500 55.198 -0.698 RESID 48 (R): CB 32.836 32.836 29.805 3.031 RESID 48 (R): H 8.759 8.759 8.309 0.450 RESID 49 (P): HA 4.311 4.311 4.308 0.003 RESID 49 (P): C 176.503 176.503 175.961 0.542 RESID 49 (P): CA 62.433 62.433 62.957 -0.524 RESID 49 (P): CB 32.063 32.063 31.113 0.950 RESID 50 (L): N 122.599 122.599 124.656 -2.057 RESID 50 (L): HA 4.279 4.279 4.443 -0.164 RESID 50 (L): C 177.387 177.387 177.474 -0.087 RESID 50 (L): CA 54.535 54.535 53.990 0.544 RESID 50 (L): CB 42.345 42.345 42.957 -0.612 RESID 50 (L): H 8.282 8.282 7.857 0.425 RESID 51 (A): N 123.340 123.340 123.893 -0.553 RESID 51 (A): HA 4.246 4.246 4.363 -0.117 RESID 51 (A): C 177.611 177.611 177.892 -0.281 RESID 51 (A): CA 52.471 52.471 52.535 -0.064 RESID 51 (A): CB 18.978 18.978 19.426 -0.448 RESID 51 (A): H 8.202 8.202 8.236 -0.034 RESID 52 (M): N 118.463 118.463 118.564 -0.101 RESID 52 (M): HA 4.414 4.414 4.260 0.154 RESID 52 (M): C 175.998 175.998 175.526 0.472 RESID 52 (M): CA 55.392 55.392 55.843 -0.452 RESID 52 (M): CB 32.700 32.700 32.515 0.185 RESID 52 (M): H 8.161 8.161 8.393 -0.232 RESID 53 (R): N 122.298 122.298 121.517 0.781 RESID 53 (R): HA 4.331 4.331 4.341 -0.010 RESID 53 (R): C 176.025 176.025 175.255 0.770 RESID 53 (R): CA 56.000 56.000 55.871 0.129 RESID 53 (R): CB 30.547 30.547 29.242 1.304 RESID 53 (R): H 8.234 8.234 8.037 0.197 RESID 54 (K): N 123.180 123.180 122.322 0.858 RESID 54 (K): HA 4.294 4.294 4.499 -0.205 RESID 54 (K): C 176.467 176.467 175.545 0.922 RESID 54 (K): CA 56.354 56.354 55.450 0.904 RESID 54 (K): CB 32.904 32.904 33.886 -0.982 RESID 54 (K): H 8.377 8.377 7.859 0.518 RESID 55 (E): N 121.942 121.942 118.472 3.470 RESID 55 (E): HA 4.302 4.302 4.056 0.246 RESID 55 (E): C 176.868 176.868 177.022 -0.154 RESID 55 (E): CA 56.580 56.580 57.063 -0.483 RESID 55 (E): CB 30.242 30.242 29.340 0.902 RESID 55 (E): H 8.509 8.509 8.685 -0.176 RESID 56 (G): N 109.694 109.694 108.257 1.437 RESID 56 (G): C 174.144 174.144 174.036 0.108 RESID 56 (G): CA 45.117 45.117 45.017 0.100 RESID 56 (G): H 8.409 8.409 8.427 -0.018 RESID 57 (I): N 119.901 119.901 121.341 -1.440 RESID 57 (I): HA 4.151 4.151 3.833 0.318 RESID 57 (I): C 176.529 176.529 175.586 0.943 RESID 57 (I): CA 61.303 61.303 61.238 0.065 RESID 57 (I): CB 38.606 38.606 36.862 1.744 RESID 57 (I): H 8.025 8.025 8.348 -0.323 RESID 58 (Q): N 124.003 124.003 125.663 -1.660 RESID 58 (Q): HA 4.411 4.411 4.258 0.153 RESID 58 (Q): C 176.143 176.143 175.280 0.863 RESID 58 (Q): CA 55.731 55.731 56.424 -0.693 RESID 58 (Q): CB 29.258 29.258 28.084 1.174 RESID 58 (Q): H 8.550 8.550 8.359 0.191 RESID 59 (T): N 115.836 115.836 118.435 -2.599 RESID 59 (T): HA 4.296 4.296 4.326 -0.030 RESID 59 (T): C 174.411 174.411 174.176 0.235 RESID 59 (T): CA 61.953 61.953 62.110 -0.157 RESID 59 (T): CB 69.586 69.586 69.345 0.241 RESID 59 (T): H 8.171 8.171 8.229 -0.058 RESID 60 (R): N 123.534 123.534 126.891 -3.357 RESID 60 (R): HA 4.350 4.350 4.593 -0.243 RESID 60 (R): C 176.071 176.071 174.707 1.364 RESID 60 (R): CA 55.927 55.927 55.691 0.236 RESID 60 (R): CB 30.731 30.731 31.556 -0.825 RESID 60 (R): H 8.301 8.301 8.507 -0.206 RESID 61 (K): N 121.266 121.266 126.055 -4.789 RESID 61 (K): HA 4.298 4.298 4.741 -0.443 RESID 61 (K): C 176.325 176.325 176.758 -0.433 RESID 61 (K): CA 56.296 56.296 55.743 0.553 RESID 61 (K): CB 32.917 32.917 33.906 -0.989 RESID 61 (K): H 8.146 8.146 8.617 -0.471 RESID 62 (R): N 123.156 123.156 119.803 3.353 RESID 62 (R): HA 4.328 4.328 3.965 0.363 RESID 62 (R): C 175.275 175.275 175.855 -0.580 RESID 62 (R): CA 56.082 56.082 57.636 -1.554 RESID 62 (R): CB 30.929 30.929 29.131 1.798 RESID 62 (R): H 8.391 8.391 8.942 -0.551 N HA C CA CB H RESID 5 (A): ----- -0.054 ----- 0.781 0.868 ----- RESID 6 (S): -2.636 -0.024 0.223 -0.415 0.035 -0.168 RESID 7 (R): 2.231 ----- -0.652 1.122 -0.649 0.500 RESID 8 (R): 0.286 0.150 0.253 -0.814 1.543 -0.386 RESID 9 (V): -3.781 0.178 -0.668 -2.271 0.669 -0.118 RESID 10 (G): 5.928 ----- 0.447 0.212 ----- 0.181 RESID 11 (L): 5.046 0.244 0.346 -0.249 0.121 0.016 RESID 12 (S): 2.441 -0.239 -1.264 -0.652 -0.627 -0.554 RESID 13 (C): -1.019 -0.612 0.225 0.249 4.408 0.033 RESID 14 (A): 0.876 0.115 -0.462 0.288 0.124 0.771 RESID 15 (N): 1.092 0.185 -1.023 0.324 0.027 0.966 RESID 16 (C): 4.100 0.190 1.530 1.243 4.611 1.181 RESID 17 (Q): -1.849 0.184 0.051 1.383 0.063 -0.127 RESID 18 (T): 3.108 0.254 -2.062 1.528 -1.150 1.079 RESID 19 (T): -8.338 0.248 -0.402 -2.650 0.502 -0.535 RESID 20 (T): 1.367 0.456 -2.140 -2.219 1.875 0.856 RESID 21 (T): 1.100 0.290 ----- -2.300 -2.641 0.461 RESID 22 (T): ----- 0.024 0.025 -0.761 -0.139 ----- RESID 23 (L): 1.549 -0.283 -0.904 0.860 0.762 -0.751 RESID 24 (W): -0.559 -0.341 0.818 0.728 -1.981 0.081 RESID 25 (R): 4.001 -0.305 0.286 0.189 -1.637 -0.102 RESID 26 (R): -0.805 0.216 0.691 0.126 2.200 -0.222 RESID 27 (N): -0.538 0.010 1.459 -1.181 -0.655 0.747 RESID 28 (A): 0.959 -0.051 -0.109 0.600 -0.704 -0.183 RESID 29 (E): -2.278 0.036 -1.119 0.310 -0.993 -0.484 RESID 30 (G): 0.584 ----- 0.144 0.414 ----- -0.098 RESID 31 (E): 0.966 -0.048 -0.449 -0.064 -0.305 0.034 RESID 32 (P): ----- 0.093 -0.396 0.140 0.899 ----- RESID 33 (V): -4.529 0.979 -1.283 -0.413 2.406 0.472 RESID 34 (C): 1.110 -0.012 -1.344 0.428 2.607 1.460 RESID 35 (N): -1.523 -0.169 -0.378 0.963 0.981 -0.270 RESID 36 (A): -2.565 0.101 1.927 0.514 0.130 -0.166 RESID 37 (C): 6.192 -0.269 1.943 3.210 2.492 1.500 RESID 38 (G): 1.191 ----- 0.426 0.696 ----- 1.306 RESID 39 (L): 0.852 0.038 0.303 0.151 -0.081 0.836 RESID 40 (Y): 0.307 -0.084 0.706 0.329 0.926 0.268 RESID 41 (M): -2.141 0.009 0.800 -0.921 -1.046 -0.237 RESID 42 (K): -0.132 -0.034 -0.128 0.124 0.279 0.130 RESID 43 (L): -1.141 0.153 -0.125 -0.193 0.306 0.325 RESID 44 (H): 1.166 -0.108 -0.103 0.737 0.908 0.316 RESID 45 (G): -0.715 ----- -0.942 -0.276 ----- 0.333 RESID 46 (V): -4.984 0.145 -2.640 -1.605 1.606 -0.039 RESID 47 (P): ----- -0.186 -0.205 0.235 -0.461 ----- RESID 48 (R): 4.183 -0.471 0.412 -0.698 3.031 0.450 RESID 49 (P): ----- 0.003 0.542 -0.524 0.950 ----- RESID 50 (L): -2.057 -0.164 -0.087 0.544 -0.612 0.425 RESID 51 (A): -0.553 -0.117 -0.281 -0.064 -0.448 -0.034 RESID 52 (M): -0.101 0.154 0.472 -0.452 0.185 -0.232 RESID 53 (R): 0.781 -0.010 0.770 0.129 1.304 0.197 RESID 54 (K): 0.858 -0.205 0.922 0.904 -0.982 0.518 RESID 55 (E): 3.470 0.246 -0.154 -0.483 0.902 -0.176 RESID 56 (G): 1.437 ----- 0.108 0.100 ----- -0.018 RESID 57 (I): -1.440 0.318 0.943 0.065 1.744 -0.323 RESID 58 (Q): -1.660 0.153 0.863 -0.693 1.174 0.191 RESID 59 (T): -2.599 -0.030 0.235 -0.157 0.241 -0.058 RESID 60 (R): -3.357 -0.243 1.364 0.236 -0.825 -0.206 RESID 61 (K): -4.789 -0.443 -0.433 0.553 -0.989 -0.471 RESID 62 (R): 3.353 0.363 -0.580 -1.554 1.798 -0.551 DATA CS_STAT_INFO N RMS: 2.828 ppm Count: 53 Average Difference: -0.084 +/- 2.853 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 63 Average Difference: -0.036 +/- 0.282 ppm DATA CS_STAT_INFO C RMS: 0.927 ppm Count: 56 Average Difference: 0.020 +/- 0.935 ppm DATA CS_STAT_INFO CA RMS: 0.991 ppm Count: 59 Average Difference: 0.016 +/- 0.999 ppm DATA CS_STAT_INFO CB RMS: 1.511 ppm Count: 54 Average Difference: -0.450 +/- 1.455 ppm DATA CS_STAT_INFO HN RMS: 0.560 ppm Count: 53 Average Difference: -0.172 +/- 0.538 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (M): HA 4.446 4.446 4.281 0.165 RESID 3 (M): CA 55.519 55.519 56.332 -0.813 RESID 3 (M): CB 31.326 31.326 33.300 -1.974 RESID 5 (A): HA 4.331 4.331 4.396 -0.065 RESID 5 (A): CA 52.790 52.790 53.233 -0.443 RESID 5 (A): CB 18.994 18.994 19.275 -0.281 RESID 6 (S): N 114.306 114.306 113.997 0.309 RESID 6 (S): HA 4.396 4.396 4.132 0.264 RESID 6 (S): C 174.599 174.599 173.896 0.703 RESID 6 (S): CA 58.426 58.426 58.395 0.031 RESID 6 (S): CB 63.600 63.600 62.507 1.093 RESID 6 (S): H 8.188 8.188 8.700 -0.512 RESID 7 (R): N 122.597 122.597 120.270 2.327 RESID 7 (R): C 173.973 173.973 175.740 -1.767 RESID 7 (R): CA 55.973 55.973 56.157 -0.184 RESID 7 (R): CB 30.636 30.636 30.879 -0.243 RESID 7 (R): H 8.174 8.174 8.202 -0.028 RESID 8 (R): N 122.661 122.661 119.636 3.025 RESID 8 (R): HA 4.345 4.345 4.609 -0.264 RESID 8 (R): C 176.078 176.078 175.169 0.909 RESID 8 (R): CA 55.944 55.944 55.078 0.866 RESID 8 (R): CB 30.600 30.600 32.011 -1.411 RESID 8 (R): H 8.310 8.310 8.417 -0.107 RESID 9 (V): N 120.364 120.364 120.009 0.355 RESID 9 (V): HA 4.143 4.143 4.203 -0.060 RESID 9 (V): C 176.228 176.228 176.181 0.047 RESID 9 (V): CA 61.926 61.926 62.799 -0.873 RESID 9 (V): CB 32.884 32.884 31.664 1.220 RESID 9 (V): H 8.044 8.044 8.539 -0.495 RESID 10 (G): N 112.431 112.431 115.202 -2.771 RESID 10 (G): C 173.297 173.297 173.615 -0.318 RESID 10 (G): CA 44.861 44.861 45.467 -0.606 RESID 10 (G): H 8.359 8.359 8.599 -0.240 RESID 11 (L): N 122.163 122.163 123.939 -1.776 RESID 11 (L): HA 4.020 4.020 4.338 -0.318 RESID 11 (L): C 175.329 175.329 176.082 -0.753 RESID 11 (L): CA 54.681 54.681 54.359 0.322 RESID 11 (L): CB 41.985 41.985 42.120 -0.135 RESID 11 (L): H 7.791 7.791 8.147 -0.356 RESID 12 (S): N 113.571 113.571 114.312 -0.741 RESID 12 (S): HA 5.008 5.008 4.804 0.204 RESID 12 (S): C 172.984 172.984 173.434 -0.450 RESID 12 (S): CA 56.015 56.015 56.972 -0.958 RESID 12 (S): CB 65.417 65.417 65.462 -0.045 RESID 12 (S): H 7.370 7.370 7.846 -0.476 RESID 13 (C): N 123.033 123.033 124.624 -1.591 RESID 13 (C): HA 4.436 4.436 4.657 -0.221 RESID 13 (C): C 177.379 177.379 177.045 0.334 RESID 13 (C): CA 59.612 59.612 59.548 0.064 RESID 13 (C): CB 31.140 31.140 27.401 3.739 RESID 13 (C): H 8.847 8.847 8.643 0.204 RESID 14 (A): N 133.515 133.515 132.700 0.815 RESID 14 (A): HA 4.166 4.166 4.021 0.145 RESID 14 (A): C 177.542 177.542 177.644 -0.102 RESID 14 (A): CA 55.009 55.009 54.685 0.324 RESID 14 (A): CB 18.984 18.984 18.788 0.196 RESID 14 (A): H 9.562 9.562 8.688 0.874 RESID 15 (N): N 116.510 116.510 116.979 -0.469 RESID 15 (N): HA 4.982 4.982 4.738 0.244 RESID 15 (N): C 174.972 174.972 176.476 -1.504 RESID 15 (N): CA 55.785 55.785 53.712 2.073 RESID 15 (N): CB 40.025 40.025 39.645 0.380 RESID 15 (N): H 9.082 9.082 8.117 0.965 RESID 16 (C): N 118.086 118.086 117.126 0.960 RESID 16 (C): HA 4.915 4.915 4.567 0.348 RESID 16 (C): C 176.148 176.148 175.323 0.825 RESID 16 (C): CA 59.148 59.148 58.574 0.574 RESID 16 (C): CB 33.675 33.675 28.519 5.156 RESID 16 (C): H 8.754 8.754 7.730 1.024 RESID 17 (Q): N 115.957 115.957 116.019 -0.062 RESID 17 (Q): HA 4.283 4.283 4.055 0.228 RESID 17 (Q): C 175.056 175.056 175.195 -0.139 RESID 17 (Q): CA 58.268 58.268 56.905 1.363 RESID 17 (Q): CB 25.963 25.963 26.065 -0.102 RESID 17 (Q): H 8.154 8.154 8.176 -0.022 RESID 18 (T): N 116.736 116.736 114.467 2.269 RESID 18 (T): HA 4.572 4.572 4.331 0.241 RESID 18 (T): C 173.541 173.541 175.940 -2.399 RESID 18 (T): CA 63.333 63.333 62.418 0.915 RESID 18 (T): CB 68.470 68.470 69.436 -0.966 RESID 18 (T): H 8.570 8.570 7.422 1.148 RESID 19 (T): N 112.629 112.629 120.503 -7.874 RESID 19 (T): HA 5.110 5.110 4.833 0.277 RESID 19 (T): C 175.052 175.052 175.309 -0.257 RESID 19 (T): CA 61.201 61.201 63.041 -1.840 RESID 19 (T): CB 69.800 69.800 69.192 0.608 RESID 19 (T): H 8.210 8.210 8.650 -0.440 RESID 20 (T): N 117.956 117.956 118.442 -0.486 RESID 20 (T): HA 4.806 4.806 4.362 0.444 RESID 20 (T): C 171.976 171.976 173.711 -1.735 RESID 20 (T): CA 60.247 60.247 62.436 -2.189 RESID 20 (T): CB 70.586 70.586 68.260 2.326 RESID 20 (T): H 8.289 8.289 7.574 0.715 RESID 21 (T): N 117.356 117.356 118.754 -1.398 RESID 21 (T): HA 4.473 4.473 4.319 0.153 RESID 21 (T): CA 60.102 60.102 61.083 -0.981 RESID 21 (T): CB 67.491 67.491 70.761 -3.270 RESID 21 (T): H 7.935 7.935 7.492 0.443 RESID 22 (T): HA 4.146 4.146 4.110 0.036 RESID 22 (T): C 174.768 174.768 175.052 -0.284 RESID 22 (T): CA 62.686 62.686 63.018 -0.332 RESID 22 (T): CB 68.860 68.860 68.980 -0.119 RESID 23 (L): N 123.337 123.337 123.248 0.089 RESID 23 (L): HA 4.335 4.335 4.412 -0.077 RESID 23 (L): C 173.967 173.967 175.260 -1.293 RESID 23 (L): CA 55.281 55.281 53.937 1.344 RESID 23 (L): CB 44.591 44.591 42.245 2.346 RESID 23 (L): H 6.977 6.977 7.803 -0.826 RESID 24 (W): N 124.656 124.656 129.612 -4.956 RESID 24 (W): HA 4.634 4.634 4.740 -0.106 RESID 24 (W): C 176.694 176.694 175.997 0.697 RESID 24 (W): CA 57.089 57.089 57.168 -0.079 RESID 24 (W): CB 29.782 29.782 28.492 1.290 RESID 24 (W): H 8.410 8.410 8.104 0.306 RESID 25 (R): N 124.317 124.317 122.713 1.604 RESID 25 (R): HA 4.659 4.659 4.448 0.211 RESID 25 (R): C 175.388 175.388 176.121 -0.733 RESID 25 (R): CA 54.300 54.300 55.747 -1.447 RESID 25 (R): CB 32.756 32.756 31.395 1.361 RESID 25 (R): H 9.147 9.147 8.419 0.728 RESID 26 (R): N 119.065 119.065 119.050 0.015 RESID 26 (R): HA 5.375 5.375 5.167 0.208 RESID 26 (R): C 176.947 176.947 176.820 0.127 RESID 26 (R): CA 54.256 54.256 53.814 0.442 RESID 26 (R): CB 33.981 33.981 31.153 2.828 RESID 26 (R): H 8.329 8.329 8.509 -0.180 RESID 27 (N): N 121.087 121.087 121.697 -0.610 RESID 27 (N): HA 4.854 4.854 4.683 0.171 RESID 27 (N): C 177.469 177.469 175.813 1.656 RESID 27 (N): CA 50.644 50.644 52.338 -1.694 RESID 27 (N): CB 38.667 38.667 39.163 -0.496 RESID 27 (N): H 8.852 8.852 8.093 0.759 RESID 28 (A): N 121.634 121.634 120.328 1.306 RESID 28 (A): HA 4.100 4.100 4.170 -0.070 RESID 28 (A): C 178.729 178.729 178.713 0.016 RESID 28 (A): CA 54.930 54.930 53.973 0.957 RESID 28 (A): CB 18.157 18.157 18.872 -0.716 RESID 28 (A): H 8.565 8.565 8.186 0.379 RESID 29 (E): N 115.497 115.497 118.104 -2.607 RESID 29 (E): HA 4.322 4.322 4.313 0.009 RESID 29 (E): C 176.463 176.463 177.745 -1.282 RESID 29 (E): CA 56.619 56.619 56.545 0.074 RESID 29 (E): CB 29.211 29.211 30.504 -1.293 RESID 29 (E): H 7.670 7.670 8.053 -0.383 RESID 30 (G): N 107.426 107.426 105.640 1.786 RESID 30 (G): C 174.292 174.292 173.660 0.632 RESID 30 (G): CA 45.254 45.254 44.768 0.486 RESID 30 (G): H 8.186 8.186 8.472 -0.286 RESID 31 (E): N 122.429 122.429 121.350 1.079 RESID 31 (E): HA 4.624 4.624 4.742 -0.118 RESID 31 (E): C 174.006 174.006 174.517 -0.511 RESID 31 (E): CA 53.489 53.489 53.357 0.132 RESID 31 (E): CB 29.221 29.221 29.871 -0.650 RESID 31 (E): H 8.250 8.250 8.305 -0.055 RESID 32 (P): HA 5.010 5.010 5.069 -0.059 RESID 32 (P): C 176.167 176.167 176.411 -0.244 RESID 32 (P): CA 62.722 62.722 62.671 0.051 RESID 32 (P): CB 32.031 32.031 31.242 0.788 RESID 33 (V): N 114.800 114.800 120.101 -5.301 RESID 33 (V): HA 5.741 5.741 4.731 1.010 RESID 33 (V): C 174.756 174.756 175.340 -0.584 RESID 33 (V): CA 58.759 58.759 58.869 -0.110 RESID 33 (V): CB 36.799 36.799 34.489 2.310 RESID 33 (V): H 8.513 8.513 8.275 0.238 RESID 34 (C): N 121.864 121.864 118.285 3.579 RESID 34 (C): HA 4.225 4.225 4.304 -0.079 RESID 34 (C): C 174.890 174.890 176.333 -1.443 RESID 34 (C): CA 57.946 57.946 58.071 -0.125 RESID 34 (C): CB 31.054 31.054 28.511 2.543 RESID 34 (C): H 9.818 9.818 8.213 1.605 RESID 35 (N): N 118.528 118.528 120.796 -2.268 RESID 35 (N): HA 4.084 4.084 4.333 -0.249 RESID 35 (N): C 176.491 176.491 176.928 -0.437 RESID 35 (N): CA 57.609 57.609 56.705 0.904 RESID 35 (N): CB 39.471 39.471 38.342 1.129 RESID 35 (N): H 7.848 7.848 8.291 -0.443 RESID 36 (A): N 119.132 119.132 120.698 -1.566 RESID 36 (A): HA 4.138 4.138 4.156 -0.018 RESID 36 (A): C 181.983 181.983 179.879 2.104 RESID 36 (A): CA 55.564 55.564 54.813 0.751 RESID 36 (A): CB 18.382 18.382 18.238 0.144 RESID 36 (A): H 8.173 8.173 8.496 -0.323 RESID 37 (C): N 122.296 122.296 117.225 5.071 RESID 37 (C): HA 4.014 4.014 4.441 -0.427 RESID 37 (C): C 179.567 179.567 177.393 2.174 RESID 37 (C): CA 65.467 65.467 61.996 3.471 RESID 37 (C): CB 28.909 28.909 26.894 2.015 RESID 37 (C): H 9.277 9.277 7.723 1.554 RESID 38 (G): N 109.645 109.645 109.088 0.557 RESID 38 (G): C 176.325 176.325 175.994 0.331 RESID 38 (G): CA 47.455 47.455 47.087 0.368 RESID 38 (G): H 9.307 9.307 8.140 1.167 RESID 39 (L): N 123.534 123.534 122.075 1.459 RESID 39 (L): HA 4.064 4.064 3.977 0.087 RESID 39 (L): C 178.462 178.462 178.279 0.183 RESID 39 (L): CA 57.752 57.752 57.560 0.192 RESID 39 (L): CB 41.782 41.782 41.807 -0.025 RESID 39 (L): H 8.744 8.744 8.099 0.645 RESID 40 (Y): N 119.827 119.827 119.036 0.791 RESID 40 (Y): HA 4.079 4.079 4.123 -0.044 RESID 40 (Y): C 178.192 178.192 177.607 0.585 RESID 40 (Y): CA 62.219 62.219 61.766 0.453 RESID 40 (Y): CB 39.741 39.741 38.653 1.088 RESID 40 (Y): H 7.838 7.838 7.616 0.222 RESID 41 (M): N 117.089 117.089 118.863 -1.774 RESID 41 (M): HA 4.532 4.532 4.558 -0.026 RESID 41 (M): C 179.203 179.203 177.607 1.596 RESID 41 (M): CA 57.683 57.683 58.275 -0.592 RESID 41 (M): CB 31.780 31.780 32.872 -1.092 RESID 41 (M): H 7.848 7.848 8.075 -0.227 RESID 42 (K): N 120.513 120.513 120.483 0.030 RESID 42 (K): HA 4.021 4.021 4.099 -0.078 RESID 42 (K): C 177.902 177.902 178.181 -0.279 RESID 42 (K): CA 58.892 58.892 58.532 0.360 RESID 42 (K): CB 32.333 32.333 31.972 0.361 RESID 42 (K): H 7.795 7.795 7.559 0.236 RESID 43 (L): N 117.559 117.559 119.147 -1.588 RESID 43 (L): HA 4.030 4.030 3.921 0.109 RESID 43 (L): C 178.555 178.555 178.629 -0.074 RESID 43 (L): CA 56.779 56.779 56.885 -0.106 RESID 43 (L): CB 42.406 42.406 42.233 0.173 RESID 43 (L): H 7.780 7.780 7.642 0.138 RESID 44 (H): N 113.809 113.809 113.346 0.463 RESID 44 (H): HA 4.653 4.653 4.661 -0.008 RESID 44 (H): C 176.699 176.699 175.844 0.855 RESID 44 (H): CA 56.739 56.739 55.782 0.957 RESID 44 (H): CB 31.966 31.966 30.340 1.625 RESID 44 (H): H 8.367 8.367 7.869 0.498 RESID 45 (G): N 108.589 108.589 109.723 -1.134 RESID 45 (G): C 172.853 172.853 173.766 -0.913 RESID 45 (G): CA 46.083 46.083 45.817 0.266 RESID 45 (G): H 8.534 8.534 8.057 0.477 RESID 46 (V): N 112.990 112.990 113.341 -0.351 RESID 46 (V): HA 4.762 4.762 4.725 0.037 RESID 46 (V): C 171.867 171.867 173.578 -1.711 RESID 46 (V): CA 57.556 57.556 58.303 -0.747 RESID 46 (V): CB 33.456 33.456 33.636 -0.180 RESID 46 (V): H 7.365 7.365 7.611 -0.246 RESID 47 (P): HA 4.615 4.615 4.574 0.041 RESID 47 (P): C 176.310 176.310 176.286 0.024 RESID 47 (P): CA 61.715 61.715 62.328 -0.613 RESID 47 (P): CB 32.124 32.124 32.511 -0.387 RESID 48 (R): N 123.227 123.227 122.018 1.209 RESID 48 (R): HA 3.134 3.134 3.521 -0.387 RESID 48 (R): C 174.677 174.677 174.381 0.296 RESID 48 (R): CA 54.500 54.500 54.362 0.138 RESID 48 (R): CB 32.836 32.836 30.118 2.718 RESID 48 (R): H 8.759 8.759 8.411 0.348 RESID 49 (P): HA 4.311 4.311 4.395 -0.084 RESID 49 (P): C 176.503 176.503 176.214 0.289 RESID 49 (P): CA 62.433 62.433 62.765 -0.332 RESID 49 (P): CB 32.063 32.063 32.057 0.006 RESID 50 (L): N 122.599 122.599 122.382 0.217 RESID 50 (L): HA 4.279 4.279 4.516 -0.237 RESID 50 (L): C 177.387 177.387 177.217 0.170 RESID 50 (L): CA 54.535 54.535 53.886 0.649 RESID 50 (L): CB 42.345 42.345 43.269 -0.923 RESID 50 (L): H 8.282 8.282 8.198 0.084 RESID 51 (A): N 123.340 123.340 128.927 -5.587 RESID 51 (A): HA 4.246 4.246 4.435 -0.189 RESID 51 (A): C 177.611 177.611 177.429 0.182 RESID 51 (A): CA 52.471 52.471 51.580 0.891 RESID 51 (A): CB 18.978 18.978 18.651 0.327 RESID 51 (A): H 8.202 8.202 8.660 -0.458 RESID 52 (M): N 118.463 118.463 124.323 -5.860 RESID 52 (M): HA 4.414 4.414 4.356 0.058 RESID 52 (M): C 175.998 175.998 175.700 0.298 RESID 52 (M): CA 55.392 55.392 55.552 -0.160 RESID 52 (M): CB 32.700 32.700 31.763 0.937 RESID 52 (M): H 8.161 8.161 8.320 -0.159 RESID 53 (R): N 122.298 122.298 126.548 -4.250 RESID 53 (R): HA 4.331 4.331 4.542 -0.211 RESID 53 (R): C 176.025 176.025 174.389 1.636 RESID 53 (R): CA 56.000 56.000 56.369 -0.369 RESID 53 (R): CB 30.547 30.547 30.518 0.029 RESID 53 (R): H 8.234 8.234 8.340 -0.106 RESID 54 (K): N 123.180 123.180 121.859 1.321 RESID 54 (K): HA 4.294 4.294 4.672 -0.378 RESID 54 (K): C 176.467 176.467 175.244 1.223 RESID 54 (K): CA 56.354 56.354 55.671 0.683 RESID 54 (K): CB 32.904 32.904 33.702 -0.798 RESID 54 (K): H 8.377 8.377 8.158 0.219 RESID 55 (E): N 121.942 121.942 120.377 1.565 RESID 55 (E): HA 4.302 4.302 4.420 -0.118 RESID 55 (E): C 176.868 176.868 175.896 0.972 RESID 55 (E): CA 56.580 56.580 56.067 0.513 RESID 55 (E): CB 30.242 30.242 30.541 -0.299 RESID 55 (E): H 8.509 8.509 8.646 -0.137 RESID 56 (G): N 109.694 109.694 109.699 -0.005 RESID 56 (G): C 174.144 174.144 173.775 0.369 RESID 56 (G): CA 45.117 45.117 44.577 0.540 RESID 56 (G): H 8.409 8.409 8.104 0.305 RESID 57 (I): N 119.901 119.901 124.976 -5.075 RESID 57 (I): HA 4.151 4.151 4.037 0.114 RESID 57 (I): C 176.529 176.529 175.783 0.746 RESID 57 (I): CA 61.303 61.303 60.716 0.587 RESID 57 (I): CB 38.606 38.606 38.018 0.588 RESID 57 (I): H 8.025 8.025 7.842 0.183 RESID 58 (Q): N 124.003 124.003 128.536 -4.533 RESID 58 (Q): HA 4.411 4.411 4.354 0.057 RESID 58 (Q): C 176.143 176.143 175.747 0.396 RESID 58 (Q): CA 55.731 55.731 55.484 0.247 RESID 58 (Q): CB 29.258 29.258 27.833 1.425 RESID 58 (Q): H 8.550 8.550 8.658 -0.108 RESID 59 (T): N 115.836 115.836 116.382 -0.546 RESID 59 (T): HA 4.296 4.296 4.599 -0.303 RESID 59 (T): C 174.411 174.411 174.805 -0.394 RESID 59 (T): CA 61.953 61.953 61.932 0.021 RESID 59 (T): CB 69.586 69.586 69.633 -0.047 RESID 59 (T): H 8.171 8.171 8.395 -0.224 RESID 60 (R): N 123.534 123.534 127.642 -4.108 RESID 60 (R): HA 4.350 4.350 4.296 0.054 RESID 60 (R): C 176.071 176.071 175.789 0.282 RESID 60 (R): CA 55.927 55.927 56.063 -0.136 RESID 60 (R): CB 30.731 30.731 30.894 -0.163 RESID 60 (R): H 8.301 8.301 8.671 -0.370 RESID 61 (K): N 121.266 121.266 120.276 0.990 RESID 61 (K): HA 4.298 4.298 4.120 0.178 RESID 61 (K): C 176.325 176.325 175.603 0.722 RESID 61 (K): CA 56.296 56.296 56.273 0.023 RESID 61 (K): CB 32.917 32.917 31.804 1.113 RESID 61 (K): H 8.146 8.146 8.443 -0.297 RESID 62 (R): N 123.156 123.156 122.188 0.968 RESID 62 (R): HA 4.328 4.328 4.254 0.074 RESID 62 (R): C 175.275 175.275 175.822 -0.547 RESID 62 (R): CA 56.082 56.082 56.243 -0.161 RESID 62 (R): CB 30.929 30.929 28.826 2.103 RESID 62 (R): H 8.391 8.391 8.477 -0.086 N HA C CA CB H RESID 5 (A): ----- -0.065 ----- -0.443 -0.281 ----- RESID 6 (S): 0.309 0.264 0.703 0.031 1.093 -0.512 RESID 7 (R): 2.327 ----- -1.767 -0.184 -0.243 -0.028 RESID 8 (R): 3.025 -0.264 0.909 0.866 -1.411 -0.107 RESID 9 (V): 0.355 -0.060 0.047 -0.873 1.220 -0.495 RESID 10 (G): -2.771 ----- -0.318 -0.606 ----- -0.240 RESID 11 (L): -1.776 -0.318 -0.753 0.322 -0.135 -0.356 RESID 12 (S): -0.741 0.204 -0.450 -0.958 -0.045 -0.476 RESID 13 (C): -1.591 -0.221 0.334 0.064 3.739 0.204 RESID 14 (A): 0.815 0.145 -0.102 0.324 0.196 0.874 RESID 15 (N): -0.469 0.244 -1.504 2.073 0.380 0.965 RESID 16 (C): 0.960 0.348 0.825 0.574 5.156 1.024 RESID 17 (Q): -0.062 0.228 -0.139 1.363 -0.102 -0.022 RESID 18 (T): 2.269 0.241 -2.399 0.915 -0.966 1.148 RESID 19 (T): -7.874 0.277 -0.257 -1.840 0.608 -0.440 RESID 20 (T): -0.486 0.444 -1.735 -2.189 2.326 0.715 RESID 21 (T): -1.398 0.153 ----- -0.981 -3.270 0.443 RESID 22 (T): ----- 0.036 -0.284 -0.332 -0.119 ----- RESID 23 (L): 0.089 -0.077 -1.293 1.344 2.346 -0.826 RESID 24 (W): -4.956 -0.106 0.697 -0.079 1.290 0.306 RESID 25 (R): 1.604 0.211 -0.733 -1.447 1.361 0.728 RESID 26 (R): 0.015 0.208 0.127 0.442 2.828 -0.180 RESID 27 (N): -0.610 0.171 1.656 -1.694 -0.496 0.759 RESID 28 (A): 1.306 -0.070 0.016 0.957 -0.716 0.379 RESID 29 (E): -2.607 0.009 -1.282 0.074 -1.293 -0.383 RESID 30 (G): 1.786 ----- 0.632 0.486 ----- -0.286 RESID 31 (E): 1.079 -0.118 -0.511 0.132 -0.650 -0.055 RESID 32 (P): ----- -0.059 -0.244 0.051 0.788 ----- RESID 33 (V): -5.301 1.010 -0.584 -0.110 2.310 0.238 RESID 34 (C): 3.579 -0.079 -1.443 -0.125 2.543 1.605 RESID 35 (N): -2.268 -0.249 -0.437 0.904 1.129 -0.443 RESID 36 (A): -1.566 -0.018 2.104 0.751 0.144 -0.323 RESID 37 (C): 5.071 -0.427 2.174 3.471 2.015 1.554 RESID 38 (G): 0.557 ----- 0.331 0.368 ----- 1.167 RESID 39 (L): 1.459 0.087 0.183 0.192 -0.025 0.645 RESID 40 (Y): 0.791 -0.044 0.585 0.453 1.088 0.222 RESID 41 (M): -1.774 -0.026 1.596 -0.592 -1.092 -0.227 RESID 42 (K): 0.030 -0.078 -0.279 0.360 0.361 0.236 RESID 43 (L): -1.588 0.109 -0.074 -0.106 0.173 0.138 RESID 44 (H): 0.463 -0.008 0.855 0.957 1.625 0.498 RESID 45 (G): -1.134 ----- -0.913 0.266 ----- 0.477 RESID 46 (V): -0.351 0.037 -1.711 -0.747 -0.180 -0.246 RESID 47 (P): ----- 0.041 0.024 -0.613 -0.387 ----- RESID 48 (R): 1.209 -0.387 0.296 0.138 2.718 0.348 RESID 49 (P): ----- -0.084 0.289 -0.332 0.006 ----- RESID 50 (L): 0.217 -0.237 0.170 0.649 -0.923 0.084 RESID 51 (A): -5.587 -0.189 0.182 0.891 0.327 -0.458 RESID 52 (M): -5.860 0.058 0.298 -0.160 0.937 -0.159 RESID 53 (R): -4.250 -0.211 1.636 -0.369 0.029 -0.106 RESID 54 (K): 1.321 -0.378 1.223 0.683 -0.798 0.219 RESID 55 (E): 1.565 -0.118 0.972 0.513 -0.299 -0.137 RESID 56 (G): -0.005 ----- 0.369 0.540 ----- 0.305 RESID 57 (I): -5.075 0.114 0.746 0.587 0.588 0.183 RESID 58 (Q): -4.533 0.057 0.396 0.247 1.425 -0.108 RESID 59 (T): -0.546 -0.303 -0.394 0.021 -0.047 -0.224 RESID 60 (R): -4.108 0.054 0.282 -0.136 -0.163 -0.370 RESID 61 (K): 0.990 0.178 0.722 0.023 1.113 -0.297 RESID 62 (R): 0.968 0.074 -0.547 -0.161 2.103 -0.086 DATA CS_STAT_INFO N RMS: 2.676 ppm Count: 53 Average Difference: 0.663 +/- 2.617 ppm DATA CS_STAT_INFO HA RMS: 0.244 ppm Count: 63 Average Difference: -0.020 +/- 0.245 ppm DATA CS_STAT_INFO C RMS: 0.962 ppm Count: 56 Average Difference: -0.022 +/- 0.971 ppm DATA CS_STAT_INFO CA RMS: 0.901 ppm Count: 59 Average Difference: -0.104 +/- 0.902 ppm DATA CS_STAT_INFO CB RMS: 1.539 ppm Count: 54 Average Difference: -0.525 +/- 1.461 ppm DATA CS_STAT_INFO HN RMS: 0.565 ppm Count: 53 Average Difference: -0.149 +/- 0.550 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (M): HA 4.446 4.446 4.582 -0.136 RESID 3 (M): CA 55.519 55.519 55.155 0.364 RESID 3 (M): CB 31.326 31.326 33.233 -1.907 RESID 5 (A): HA 4.331 4.331 4.439 -0.108 RESID 5 (A): CA 52.790 52.790 52.122 0.668 RESID 5 (A): CB 18.994 18.994 19.316 -0.322 RESID 6 (S): N 114.306 114.306 117.398 -3.092 RESID 6 (S): HA 4.396 4.396 4.234 0.162 RESID 6 (S): C 174.599 174.599 174.105 0.494 RESID 6 (S): CA 58.426 58.426 60.243 -1.817 RESID 6 (S): CB 63.600 63.600 63.588 0.012 RESID 6 (S): H 8.188 8.188 8.782 -0.594 RESID 7 (R): N 122.597 122.597 119.846 2.751 RESID 7 (R): C 173.973 173.973 174.239 -0.266 RESID 7 (R): CA 55.973 55.973 56.123 -0.150 RESID 7 (R): CB 30.636 30.636 30.755 -0.119 RESID 7 (R): H 8.174 8.174 7.845 0.329 RESID 8 (R): N 122.661 122.661 125.198 -2.537 RESID 8 (R): HA 4.345 4.345 4.661 -0.316 RESID 8 (R): C 176.078 176.078 176.030 0.048 RESID 8 (R): CA 55.944 55.944 54.127 1.817 RESID 8 (R): CB 30.600 30.600 31.419 -0.819 RESID 8 (R): H 8.310 8.310 8.668 -0.358 RESID 9 (V): N 120.364 120.364 122.307 -1.943 RESID 9 (V): HA 4.143 4.143 3.915 0.228 RESID 9 (V): C 176.228 176.228 176.550 -0.322 RESID 9 (V): CA 61.926 61.926 62.817 -0.891 RESID 9 (V): CB 32.884 32.884 30.414 2.470 RESID 9 (V): H 8.044 8.044 8.390 -0.346 RESID 10 (G): N 112.431 112.431 115.386 -2.955 RESID 10 (G): C 173.297 173.297 174.495 -1.198 RESID 10 (G): CA 44.861 44.861 45.621 -0.760 RESID 10 (G): H 8.359 8.359 8.141 0.218 RESID 11 (L): N 122.163 122.163 125.777 -3.614 RESID 11 (L): HA 4.020 4.020 3.943 0.077 RESID 11 (L): C 175.329 175.329 175.641 -0.312 RESID 11 (L): CA 54.681 54.681 55.301 -0.620 RESID 11 (L): CB 41.985 41.985 41.019 0.966 RESID 11 (L): H 7.791 7.791 7.846 -0.055 RESID 12 (S): N 113.571 113.571 117.776 -4.205 RESID 12 (S): HA 5.008 5.008 4.940 0.068 RESID 12 (S): C 172.984 172.984 173.541 -0.557 RESID 12 (S): CA 56.015 56.015 56.841 -0.826 RESID 12 (S): CB 65.417 65.417 66.106 -0.689 RESID 12 (S): H 7.370 7.370 8.078 -0.708 RESID 13 (C): N 123.033 123.033 124.698 -1.665 RESID 13 (C): HA 4.436 4.436 4.694 -0.258 RESID 13 (C): C 177.379 177.379 176.637 0.742 RESID 13 (C): CA 59.612 59.612 59.481 0.131 RESID 13 (C): CB 31.140 31.140 26.165 4.975 RESID 13 (C): H 8.847 8.847 8.940 -0.093 RESID 14 (A): N 133.515 133.515 132.218 1.297 RESID 14 (A): HA 4.166 4.166 4.022 0.144 RESID 14 (A): C 177.542 177.542 177.117 0.425 RESID 14 (A): CA 55.009 55.009 54.741 0.268 RESID 14 (A): CB 18.984 18.984 18.524 0.460 RESID 14 (A): H 9.562 9.562 8.324 1.238 RESID 15 (N): N 116.510 116.510 115.014 1.496 RESID 15 (N): HA 4.982 4.982 4.778 0.204 RESID 15 (N): C 174.972 174.972 176.652 -1.680 RESID 15 (N): CA 55.785 55.785 54.715 1.070 RESID 15 (N): CB 40.025 40.025 39.782 0.243 RESID 15 (N): H 9.082 9.082 7.915 1.167 RESID 16 (C): N 118.086 118.086 116.678 1.408 RESID 16 (C): HA 4.915 4.915 4.632 0.283 RESID 16 (C): C 176.148 176.148 175.114 1.034 RESID 16 (C): CA 59.148 59.148 58.386 0.762 RESID 16 (C): CB 33.675 33.675 27.755 5.920 RESID 16 (C): H 8.754 8.754 7.823 0.931 RESID 17 (Q): N 115.957 115.957 118.845 -2.888 RESID 17 (Q): HA 4.283 4.283 4.057 0.226 RESID 17 (Q): C 175.056 175.056 174.251 0.805 RESID 17 (Q): CA 58.268 58.268 56.695 1.573 RESID 17 (Q): CB 25.963 25.963 25.889 0.074 RESID 17 (Q): H 8.154 8.154 8.058 0.096 RESID 18 (T): N 116.736 116.736 112.984 3.752 RESID 18 (T): HA 4.572 4.572 4.739 -0.167 RESID 18 (T): C 173.541 173.541 174.739 -1.198 RESID 18 (T): CA 63.333 63.333 60.314 3.019 RESID 18 (T): CB 68.470 68.470 70.951 -2.481 RESID 18 (T): H 8.570 8.570 7.913 0.657 RESID 19 (T): N 112.629 112.629 119.045 -6.416 RESID 19 (T): HA 5.110 5.110 4.879 0.231 RESID 19 (T): C 175.052 175.052 175.343 -0.291 RESID 19 (T): CA 61.201 61.201 62.892 -1.691 RESID 19 (T): CB 69.800 69.800 69.638 0.162 RESID 19 (T): H 8.210 8.210 8.887 -0.677 RESID 20 (T): N 117.956 117.956 116.988 0.968 RESID 20 (T): HA 4.806 4.806 4.458 0.348 RESID 20 (T): C 171.976 171.976 174.097 -2.121 RESID 20 (T): CA 60.247 60.247 62.282 -2.035 RESID 20 (T): CB 70.586 70.586 67.802 2.784 RESID 20 (T): H 8.289 8.289 7.726 0.563 RESID 21 (T): N 117.356 117.356 119.277 -1.921 RESID 21 (T): HA 4.473 4.473 4.413 0.060 RESID 21 (T): CA 60.102 60.102 60.074 0.028 RESID 21 (T): CB 67.491 67.491 70.053 -2.562 RESID 21 (T): H 7.935 7.935 7.618 0.317 RESID 22 (T): HA 4.146 4.146 4.267 -0.121 RESID 22 (T): C 174.768 174.768 174.372 0.396 RESID 22 (T): CA 62.686 62.686 64.364 -1.677 RESID 22 (T): CB 68.860 68.860 69.045 -0.185 RESID 23 (L): N 123.337 123.337 123.530 -0.193 RESID 23 (L): HA 4.335 4.335 4.516 -0.181 RESID 23 (L): C 173.967 173.967 174.829 -0.862 RESID 23 (L): CA 55.281 55.281 54.442 0.839 RESID 23 (L): CB 44.591 44.591 42.432 2.159 RESID 23 (L): H 6.977 6.977 7.460 -0.483 RESID 24 (W): N 124.656 124.656 130.110 -5.454 RESID 24 (W): HA 4.634 4.634 5.071 -0.437 RESID 24 (W): C 176.694 176.694 175.348 1.346 RESID 24 (W): CA 57.089 57.089 56.167 0.922 RESID 24 (W): CB 29.782 29.782 28.984 0.798 RESID 24 (W): H 8.410 8.410 8.570 -0.160 RESID 25 (R): N 124.317 124.317 121.812 2.505 RESID 25 (R): HA 4.659 4.659 4.368 0.291 RESID 25 (R): C 175.388 175.388 176.110 -0.722 RESID 25 (R): CA 54.300 54.300 55.955 -1.655 RESID 25 (R): CB 32.756 32.756 31.594 1.162 RESID 25 (R): H 9.147 9.147 8.192 0.955 RESID 26 (R): N 119.065 119.065 119.017 0.048 RESID 26 (R): HA 5.375 5.375 5.018 0.357 RESID 26 (R): C 176.947 176.947 176.667 0.280 RESID 26 (R): CA 54.256 54.256 54.843 -0.586 RESID 26 (R): CB 33.981 33.981 30.980 3.001 RESID 26 (R): H 8.329 8.329 8.549 -0.220 RESID 27 (N): N 121.087 121.087 121.644 -0.557 RESID 27 (N): HA 4.854 4.854 4.729 0.125 RESID 27 (N): C 177.469 177.469 176.799 0.670 RESID 27 (N): CA 50.644 50.644 52.526 -1.882 RESID 27 (N): CB 38.667 38.667 39.246 -0.579 RESID 27 (N): H 8.852 8.852 8.231 0.621 RESID 28 (A): N 121.634 121.634 121.001 0.633 RESID 28 (A): HA 4.100 4.100 4.243 -0.143 RESID 28 (A): C 178.729 178.729 178.425 0.304 RESID 28 (A): CA 54.930 54.930 54.150 0.780 RESID 28 (A): CB 18.157 18.157 18.810 -0.653 RESID 28 (A): H 8.565 8.565 8.367 0.198 RESID 29 (E): N 115.497 115.497 117.084 -1.587 RESID 29 (E): HA 4.322 4.322 4.439 -0.117 RESID 29 (E): C 176.463 176.463 176.632 -0.169 RESID 29 (E): CA 56.619 56.619 55.634 0.985 RESID 29 (E): CB 29.211 29.211 30.235 -1.024 RESID 29 (E): H 7.670 7.670 8.363 -0.693 RESID 30 (G): N 107.426 107.426 107.762 -0.336 RESID 30 (G): C 174.292 174.292 173.781 0.511 RESID 30 (G): CA 45.254 45.254 45.339 -0.085 RESID 30 (G): H 8.186 8.186 7.989 0.197 RESID 31 (E): N 122.429 122.429 119.472 2.957 RESID 31 (E): HA 4.624 4.624 4.716 -0.092 RESID 31 (E): C 174.006 174.006 174.908 -0.902 RESID 31 (E): CA 53.489 53.489 52.846 0.643 RESID 31 (E): CB 29.221 29.221 29.878 -0.657 RESID 31 (E): H 8.250 8.250 8.074 0.176 RESID 32 (P): HA 5.010 5.010 4.988 0.022 RESID 32 (P): C 176.167 176.167 176.387 -0.220 RESID 32 (P): CA 62.722 62.722 62.981 -0.259 RESID 32 (P): CB 32.031 32.031 31.326 0.705 RESID 33 (V): N 114.800 114.800 119.644 -4.844 RESID 33 (V): HA 5.741 5.741 4.749 0.992 RESID 33 (V): C 174.756 174.756 175.080 -0.324 RESID 33 (V): CA 58.759 58.759 58.727 0.032 RESID 33 (V): CB 36.799 36.799 34.947 1.853 RESID 33 (V): H 8.513 8.513 8.657 -0.144 RESID 34 (C): N 121.864 121.864 118.121 3.743 RESID 34 (C): HA 4.225 4.225 4.753 -0.528 RESID 34 (C): C 174.890 174.890 176.455 -1.565 RESID 34 (C): CA 57.946 57.946 57.833 0.113 RESID 34 (C): CB 31.054 31.054 28.676 2.378 RESID 34 (C): H 9.818 9.818 8.044 1.774 RESID 35 (N): N 118.528 118.528 120.741 -2.213 RESID 35 (N): HA 4.084 4.084 4.200 -0.116 RESID 35 (N): C 176.491 176.491 176.893 -0.402 RESID 35 (N): CA 57.609 57.609 57.284 0.325 RESID 35 (N): CB 39.471 39.471 38.264 1.208 RESID 35 (N): H 7.848 7.848 8.759 -0.911 RESID 36 (A): N 119.132 119.132 120.737 -1.605 RESID 36 (A): HA 4.138 4.138 4.193 -0.055 RESID 36 (A): C 181.983 181.983 179.426 2.557 RESID 36 (A): CA 55.564 55.564 54.622 0.942 RESID 36 (A): CB 18.382 18.382 18.206 0.176 RESID 36 (A): H 8.173 8.173 8.298 -0.125 RESID 37 (C): N 122.296 122.296 116.900 5.396 RESID 37 (C): HA 4.014 4.014 4.189 -0.175 RESID 37 (C): C 179.567 179.567 177.282 2.285 RESID 37 (C): CA 65.467 65.467 62.349 3.118 RESID 37 (C): CB 28.909 28.909 26.462 2.447 RESID 37 (C): H 9.277 9.277 8.201 1.076 RESID 38 (G): N 109.645 109.645 107.699 1.946 RESID 38 (G): C 176.325 176.325 176.048 0.277 RESID 38 (G): CA 47.455 47.455 46.804 0.651 RESID 38 (G): H 9.307 9.307 7.649 1.658 RESID 39 (L): N 123.534 123.534 122.246 1.288 RESID 39 (L): HA 4.064 4.064 3.974 0.090 RESID 39 (L): C 178.462 178.462 178.459 0.003 RESID 39 (L): CA 57.752 57.752 57.372 0.380 RESID 39 (L): CB 41.782 41.782 41.800 -0.018 RESID 39 (L): H 8.744 8.744 7.723 1.021 RESID 40 (Y): N 119.827 119.827 119.429 0.398 RESID 40 (Y): HA 4.079 4.079 4.237 -0.158 RESID 40 (Y): C 178.192 178.192 177.733 0.459 RESID 40 (Y): CA 62.219 62.219 62.046 0.173 RESID 40 (Y): CB 39.741 39.741 38.780 0.961 RESID 40 (Y): H 7.838 7.838 7.714 0.124 RESID 41 (M): N 117.089 117.089 117.457 -0.368 RESID 41 (M): HA 4.532 4.532 4.423 0.109 RESID 41 (M): C 179.203 179.203 178.560 0.643 RESID 41 (M): CA 57.683 57.683 58.489 -0.806 RESID 41 (M): CB 31.780 31.780 32.670 -0.890 RESID 41 (M): H 7.848 7.848 7.593 0.255 RESID 42 (K): N 120.513 120.513 121.299 -0.786 RESID 42 (K): HA 4.021 4.021 4.065 -0.044 RESID 42 (K): C 177.902 177.902 177.863 0.039 RESID 42 (K): CA 58.892 58.892 58.932 -0.040 RESID 42 (K): CB 32.333 32.333 32.267 0.065 RESID 42 (K): H 7.795 7.795 7.471 0.324 RESID 43 (L): N 117.559 117.559 118.232 -0.673 RESID 43 (L): HA 4.030 4.030 3.967 0.063 RESID 43 (L): C 178.555 178.555 178.571 -0.016 RESID 43 (L): CA 56.779 56.779 56.674 0.105 RESID 43 (L): CB 42.406 42.406 42.405 0.001 RESID 43 (L): H 7.780 7.780 7.566 0.214 RESID 44 (H): N 113.809 113.809 113.127 0.682 RESID 44 (H): HA 4.653 4.653 4.715 -0.062 RESID 44 (H): C 176.699 176.699 176.685 0.014 RESID 44 (H): CA 56.739 56.739 56.081 0.658 RESID 44 (H): CB 31.966 31.966 31.120 0.846 RESID 44 (H): H 8.367 8.367 7.936 0.431 RESID 45 (G): N 108.589 108.589 109.272 -0.683 RESID 45 (G): C 172.853 172.853 173.957 -1.104 RESID 45 (G): CA 46.083 46.083 46.291 -0.208 RESID 45 (G): H 8.534 8.534 8.139 0.395 RESID 46 (V): N 112.990 112.990 119.317 -6.327 RESID 46 (V): HA 4.762 4.762 4.805 -0.043 RESID 46 (V): C 171.867 171.867 174.476 -2.609 RESID 46 (V): CA 57.556 57.556 59.012 -1.456 RESID 46 (V): CB 33.456 33.456 32.509 0.947 RESID 46 (V): H 7.365 7.365 7.512 -0.147 RESID 47 (P): HA 4.615 4.615 4.825 -0.210 RESID 47 (P): C 176.310 176.310 176.566 -0.256 RESID 47 (P): CA 61.715 61.715 61.174 0.541 RESID 47 (P): CB 32.124 32.124 33.042 -0.918 RESID 48 (R): N 123.227 123.227 120.001 3.226 RESID 48 (R): HA 3.134 3.134 3.400 -0.266 RESID 48 (R): C 174.677 174.677 174.631 0.046 RESID 48 (R): CA 54.500 54.500 55.254 -0.754 RESID 48 (R): CB 32.836 32.836 28.961 3.875 RESID 48 (R): H 8.759 8.759 8.383 0.376 RESID 49 (P): HA 4.311 4.311 4.413 -0.102 RESID 49 (P): C 176.503 176.503 176.377 0.126 RESID 49 (P): CA 62.433 62.433 62.802 -0.369 RESID 49 (P): CB 32.063 32.063 32.270 -0.207 RESID 50 (L): N 122.599 122.599 121.927 0.672 RESID 50 (L): HA 4.279 4.279 4.647 -0.368 RESID 50 (L): C 177.387 177.387 177.844 -0.457 RESID 50 (L): CA 54.535 54.535 54.053 0.482 RESID 50 (L): CB 42.345 42.345 43.120 -0.775 RESID 50 (L): H 8.282 8.282 8.162 0.120 RESID 51 (A): N 123.340 123.340 123.197 0.143 RESID 51 (A): HA 4.246 4.246 4.189 0.057 RESID 51 (A): C 177.611 177.611 178.184 -0.573 RESID 51 (A): CA 52.471 52.471 54.069 -1.599 RESID 51 (A): CB 18.978 18.978 19.102 -0.124 RESID 51 (A): H 8.202 8.202 8.389 -0.187 RESID 52 (M): N 118.463 118.463 120.744 -2.281 RESID 52 (M): HA 4.414 4.414 4.448 -0.034 RESID 52 (M): C 175.998 175.998 175.828 0.170 RESID 52 (M): CA 55.392 55.392 55.131 0.261 RESID 52 (M): CB 32.700 32.700 32.628 0.072 RESID 52 (M): H 8.161 8.161 7.840 0.321 RESID 53 (R): N 122.298 122.298 125.395 -3.097 RESID 53 (R): HA 4.331 4.331 4.419 -0.088 RESID 53 (R): C 176.025 176.025 176.370 -0.345 RESID 53 (R): CA 56.000 56.000 55.557 0.443 RESID 53 (R): CB 30.547 30.547 29.543 1.004 RESID 53 (R): H 8.234 8.234 8.402 -0.168 RESID 54 (K): N 123.180 123.180 122.277 0.903 RESID 54 (K): HA 4.294 4.294 4.149 0.145 RESID 54 (K): C 176.467 176.467 176.551 -0.084 RESID 54 (K): CA 56.354 56.354 57.059 -0.705 RESID 54 (K): CB 32.904 32.904 31.307 1.597 RESID 54 (K): H 8.377 8.377 8.071 0.306 RESID 55 (E): N 121.942 121.942 121.020 0.922 RESID 55 (E): HA 4.302 4.302 4.382 -0.080 RESID 55 (E): C 176.868 176.868 177.802 -0.934 RESID 55 (E): CA 56.580 56.580 56.078 0.502 RESID 55 (E): CB 30.242 30.242 29.798 0.444 RESID 55 (E): H 8.509 8.509 8.177 0.332 RESID 56 (G): N 109.694 109.694 111.049 -1.355 RESID 56 (G): C 174.144 174.144 174.311 -0.167 RESID 56 (G): CA 45.117 45.117 44.367 0.750 RESID 56 (G): H 8.409 8.409 8.530 -0.121 RESID 57 (I): N 119.901 119.901 119.400 0.501 RESID 57 (I): HA 4.151 4.151 4.290 -0.139 RESID 57 (I): C 176.529 176.529 175.411 1.118 RESID 57 (I): CA 61.303 61.303 60.433 0.870 RESID 57 (I): CB 38.606 38.606 36.076 2.530 RESID 57 (I): H 8.025 8.025 7.653 0.372 RESID 58 (Q): N 124.003 124.003 123.689 0.314 RESID 58 (Q): HA 4.411 4.411 4.266 0.145 RESID 58 (Q): C 176.143 176.143 176.728 -0.585 RESID 58 (Q): CA 55.731 55.731 56.410 -0.679 RESID 58 (Q): CB 29.258 29.258 29.323 -0.065 RESID 58 (Q): H 8.550 8.550 7.877 0.673 RESID 59 (T): N 115.836 115.836 118.886 -3.050 RESID 59 (T): HA 4.296 4.296 4.165 0.131 RESID 59 (T): C 174.411 174.411 174.240 0.171 RESID 59 (T): CA 61.953 61.953 62.763 -0.810 RESID 59 (T): CB 69.586 69.586 68.550 1.036 RESID 59 (T): H 8.171 8.171 8.147 0.024 RESID 60 (R): N 123.534 123.534 128.704 -5.170 RESID 60 (R): HA 4.350 4.350 4.317 0.033 RESID 60 (R): C 176.071 176.071 175.709 0.362 RESID 60 (R): CA 55.927 55.927 56.044 -0.117 RESID 60 (R): CB 30.731 30.731 29.462 1.269 RESID 60 (R): H 8.301 8.301 8.671 -0.370 RESID 61 (K): N 121.266 121.266 126.318 -5.052 RESID 61 (K): HA 4.298 4.298 4.262 0.036 RESID 61 (K): C 176.325 176.325 175.898 0.427 RESID 61 (K): CA 56.296 56.296 55.847 0.449 RESID 61 (K): CB 32.917 32.917 31.742 1.175 RESID 61 (K): H 8.146 8.146 7.949 0.197 RESID 62 (R): N 123.156 123.156 122.591 0.565 RESID 62 (R): HA 4.328 4.328 4.105 0.223 RESID 62 (R): C 175.275 175.275 174.954 0.321 RESID 62 (R): CA 56.082 56.082 56.817 -0.735 RESID 62 (R): CB 30.929 30.929 30.016 0.913 RESID 62 (R): H 8.391 8.391 8.213 0.178 N HA C CA CB H RESID 5 (A): ----- -0.108 ----- 0.668 -0.322 ----- RESID 6 (S): -3.092 0.162 0.494 -1.817 0.012 -0.594 RESID 7 (R): 2.751 ----- -0.266 -0.150 -0.119 0.329 RESID 8 (R): -2.537 -0.316 0.048 1.817 -0.819 -0.358 RESID 9 (V): -1.943 0.228 -0.322 -0.891 2.470 -0.346 RESID 10 (G): -2.955 ----- -1.198 -0.760 ----- 0.218 RESID 11 (L): -3.614 0.077 -0.312 -0.620 0.966 -0.055 RESID 12 (S): -4.205 0.068 -0.557 -0.826 -0.689 -0.708 RESID 13 (C): -1.665 -0.258 0.742 0.131 4.975 -0.093 RESID 14 (A): 1.297 0.144 0.425 0.268 0.460 1.238 RESID 15 (N): 1.496 0.204 -1.680 1.070 0.243 1.167 RESID 16 (C): 1.408 0.283 1.034 0.762 5.920 0.931 RESID 17 (Q): -2.888 0.226 0.805 1.573 0.074 0.096 RESID 18 (T): 3.752 -0.167 -1.198 3.019 -2.481 0.657 RESID 19 (T): -6.416 0.231 -0.291 -1.691 0.162 -0.677 RESID 20 (T): 0.968 0.348 -2.121 -2.035 2.784 0.563 RESID 21 (T): -1.921 0.060 ----- 0.028 -2.562 0.317 RESID 22 (T): ----- -0.121 0.396 -1.677 -0.185 ----- RESID 23 (L): -0.193 -0.181 -0.862 0.839 2.159 -0.483 RESID 24 (W): -5.454 -0.437 1.346 0.922 0.798 -0.160 RESID 25 (R): 2.505 0.291 -0.722 -1.655 1.162 0.955 RESID 26 (R): 0.048 0.357 0.280 -0.586 3.001 -0.220 RESID 27 (N): -0.557 0.125 0.670 -1.882 -0.579 0.621 RESID 28 (A): 0.633 -0.143 0.304 0.780 -0.653 0.198 RESID 29 (E): -1.587 -0.117 -0.169 0.985 -1.024 -0.693 RESID 30 (G): -0.336 ----- 0.511 -0.085 ----- 0.197 RESID 31 (E): 2.957 -0.092 -0.902 0.643 -0.657 0.176 RESID 32 (P): ----- 0.022 -0.220 -0.259 0.705 ----- RESID 33 (V): -4.844 0.992 -0.324 0.032 1.853 -0.144 RESID 34 (C): 3.743 -0.528 -1.565 0.113 2.378 1.774 RESID 35 (N): -2.213 -0.116 -0.402 0.325 1.208 -0.911 RESID 36 (A): -1.605 -0.055 2.557 0.942 0.176 -0.125 RESID 37 (C): 5.396 -0.175 2.285 3.118 2.447 1.076 RESID 38 (G): 1.946 ----- 0.277 0.651 ----- 1.658 RESID 39 (L): 1.288 0.090 0.003 0.380 -0.018 1.021 RESID 40 (Y): 0.398 -0.158 0.459 0.173 0.961 0.124 RESID 41 (M): -0.368 0.109 0.643 -0.806 -0.890 0.255 RESID 42 (K): -0.786 -0.044 0.039 -0.040 0.065 0.324 RESID 43 (L): -0.673 0.063 -0.016 0.105 0.001 0.214 RESID 44 (H): 0.682 -0.062 0.014 0.658 0.846 0.431 RESID 45 (G): -0.683 ----- -1.104 -0.208 ----- 0.395 RESID 46 (V): -6.327 -0.043 -2.609 -1.456 0.947 -0.147 RESID 47 (P): ----- -0.210 -0.256 0.541 -0.918 ----- RESID 48 (R): 3.226 -0.266 0.046 -0.754 3.875 0.376 RESID 49 (P): ----- -0.102 0.126 -0.369 -0.207 ----- RESID 50 (L): 0.672 -0.368 -0.457 0.482 -0.775 0.120 RESID 51 (A): 0.143 0.057 -0.573 -1.599 -0.124 -0.187 RESID 52 (M): -2.281 -0.034 0.170 0.261 0.072 0.321 RESID 53 (R): -3.097 -0.088 -0.345 0.443 1.004 -0.168 RESID 54 (K): 0.903 0.145 -0.084 -0.705 1.597 0.306 RESID 55 (E): 0.922 -0.080 -0.934 0.502 0.444 0.332 RESID 56 (G): -1.355 ----- -0.167 0.750 ----- -0.121 RESID 57 (I): 0.501 -0.139 1.118 0.870 2.530 0.372 RESID 58 (Q): 0.314 0.145 -0.585 -0.679 -0.065 0.673 RESID 59 (T): -3.050 0.131 0.171 -0.810 1.036 0.024 RESID 60 (R): -5.170 0.033 0.362 -0.117 1.269 -0.370 RESID 61 (K): -5.052 0.036 0.427 0.449 1.175 0.197 RESID 62 (R): 0.565 0.223 0.321 -0.735 0.913 0.178 DATA CS_STAT_INFO N RMS: 2.765 ppm Count: 53 Average Difference: 0.724 +/- 2.694 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 63 Average Difference: -0.043 +/- 0.262 ppm DATA CS_STAT_INFO C RMS: 0.901 ppm Count: 56 Average Difference: 0.074 +/- 0.906 ppm DATA CS_STAT_INFO CA RMS: 1.055 ppm Count: 59 Average Difference: -0.025 +/- 1.064 ppm DATA CS_STAT_INFO CB RMS: 1.734 ppm Count: 54 Average Difference: -0.661 +/- 1.618 ppm DATA CS_STAT_INFO HN RMS: 0.606 ppm Count: 53 Average Difference: -0.213 +/- 0.572 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (M): HA 4.446 4.446 4.399 0.047 RESID 3 (M): CA 55.519 55.519 56.761 -1.242 RESID 3 (M): CB 31.326 31.326 32.698 -1.372 RESID 5 (A): HA 4.331 4.331 4.485 -0.154 RESID 5 (A): CA 52.790 52.790 52.318 0.472 RESID 5 (A): CB 18.994 18.994 20.153 -1.159 RESID 6 (S): N 114.306 114.306 122.264 -7.958 RESID 6 (S): HA 4.396 4.396 4.422 -0.026 RESID 6 (S): C 174.599 174.599 174.432 0.167 RESID 6 (S): CA 58.426 58.426 58.242 0.184 RESID 6 (S): CB 63.600 63.600 62.482 1.118 RESID 6 (S): H 8.188 8.188 8.699 -0.511 RESID 7 (R): N 122.597 122.597 120.819 1.778 RESID 7 (R): C 173.973 173.973 175.170 -1.197 RESID 7 (R): CA 55.973 55.973 56.531 -0.558 RESID 7 (R): CB 30.636 30.636 28.025 2.611 RESID 7 (R): H 8.174 8.174 8.207 -0.033 RESID 8 (R): N 122.661 122.661 122.565 0.096 RESID 8 (R): HA 4.345 4.345 4.211 0.134 RESID 8 (R): C 176.078 176.078 175.971 0.107 RESID 8 (R): CA 55.944 55.944 56.201 -0.257 RESID 8 (R): CB 30.600 30.600 30.105 0.495 RESID 8 (R): H 8.310 8.310 8.329 -0.019 RESID 9 (V): N 120.364 120.364 124.215 -3.851 RESID 9 (V): HA 4.143 4.143 4.202 -0.059 RESID 9 (V): C 176.228 176.228 176.287 -0.059 RESID 9 (V): CA 61.926 61.926 62.710 -0.784 RESID 9 (V): CB 32.884 32.884 32.618 0.266 RESID 9 (V): H 8.044 8.044 8.526 -0.482 RESID 10 (G): N 112.431 112.431 112.247 0.184 RESID 10 (G): C 173.297 173.297 173.038 0.259 RESID 10 (G): CA 44.861 44.861 44.367 0.494 RESID 10 (G): H 8.359 8.359 8.059 0.300 RESID 11 (L): N 122.163 122.163 123.019 -0.856 RESID 11 (L): HA 4.020 4.020 4.289 -0.269 RESID 11 (L): C 175.329 175.329 176.257 -0.928 RESID 11 (L): CA 54.681 54.681 53.685 0.996 RESID 11 (L): CB 41.985 41.985 42.532 -0.547 RESID 11 (L): H 7.791 7.791 7.842 -0.051 RESID 12 (S): N 113.571 113.571 113.799 -0.228 RESID 12 (S): HA 5.008 5.008 5.051 -0.043 RESID 12 (S): C 172.984 172.984 173.631 -0.647 RESID 12 (S): CA 56.015 56.015 57.186 -1.171 RESID 12 (S): CB 65.417 65.417 64.872 0.545 RESID 12 (S): H 7.370 7.370 8.074 -0.704 RESID 13 (C): N 123.033 123.033 125.693 -2.660 RESID 13 (C): HA 4.436 4.436 4.784 -0.348 RESID 13 (C): C 177.379 177.379 177.016 0.363 RESID 13 (C): CA 59.612 59.612 59.307 0.305 RESID 13 (C): CB 31.140 31.140 27.265 3.875 RESID 13 (C): H 8.847 8.847 8.720 0.127 RESID 14 (A): N 133.515 133.515 132.373 1.142 RESID 14 (A): HA 4.166 4.166 4.063 0.103 RESID 14 (A): C 177.542 177.542 177.994 -0.452 RESID 14 (A): CA 55.009 55.009 54.439 0.570 RESID 14 (A): CB 18.984 18.984 18.681 0.302 RESID 14 (A): H 9.562 9.562 8.836 0.726 RESID 15 (N): N 116.510 116.510 114.435 2.075 RESID 15 (N): HA 4.982 4.982 4.682 0.300 RESID 15 (N): C 174.972 174.972 175.723 -0.751 RESID 15 (N): CA 55.785 55.785 55.776 0.009 RESID 15 (N): CB 40.025 40.025 39.989 0.036 RESID 15 (N): H 9.082 9.082 8.103 0.979 RESID 16 (C): N 118.086 118.086 114.516 3.570 RESID 16 (C): HA 4.915 4.915 4.829 0.086 RESID 16 (C): C 176.148 176.148 174.796 1.352 RESID 16 (C): CA 59.148 59.148 57.267 1.881 RESID 16 (C): CB 33.675 33.675 28.911 4.764 RESID 16 (C): H 8.754 8.754 7.629 1.125 RESID 17 (Q): N 115.957 115.957 117.278 -1.321 RESID 17 (Q): HA 4.283 4.283 4.051 0.232 RESID 17 (Q): C 175.056 175.056 175.059 -0.003 RESID 17 (Q): CA 58.268 58.268 56.861 1.407 RESID 17 (Q): CB 25.963 25.963 25.967 -0.004 RESID 17 (Q): H 8.154 8.154 8.311 -0.157 RESID 18 (T): N 116.736 116.736 114.032 2.704 RESID 18 (T): HA 4.572 4.572 4.380 0.192 RESID 18 (T): C 173.541 173.541 175.504 -1.963 RESID 18 (T): CA 63.333 63.333 62.162 1.171 RESID 18 (T): CB 68.470 68.470 69.567 -1.097 RESID 18 (T): H 8.570 8.570 7.490 1.080 RESID 19 (T): N 112.629 112.629 120.869 -8.240 RESID 19 (T): HA 5.110 5.110 5.099 0.011 RESID 19 (T): C 175.052 175.052 175.204 -0.152 RESID 19 (T): CA 61.201 61.201 61.827 -0.625 RESID 19 (T): CB 69.800 69.800 69.402 0.398 RESID 19 (T): H 8.210 8.210 8.726 -0.516 RESID 20 (T): N 117.956 117.956 120.699 -2.743 RESID 20 (T): HA 4.806 4.806 4.668 0.138 RESID 20 (T): C 171.976 171.976 172.959 -0.983 RESID 20 (T): CA 60.247 60.247 63.191 -2.943 RESID 20 (T): CB 70.586 70.586 69.162 1.424 RESID 20 (T): H 8.289 8.289 7.629 0.660 RESID 21 (T): N 117.356 117.356 118.751 -1.395 RESID 21 (T): HA 4.473 4.473 4.430 0.043 RESID 21 (T): CA 60.102 60.102 60.295 -0.193 RESID 21 (T): CB 67.491 67.491 69.965 -2.474 RESID 21 (T): H 7.935 7.935 8.017 -0.082 RESID 22 (T): HA 4.146 4.146 4.419 -0.273 RESID 22 (T): C 174.768 174.768 174.835 -0.067 RESID 22 (T): CA 62.686 62.686 63.784 -1.098 RESID 22 (T): CB 68.860 68.860 69.061 -0.201 RESID 23 (L): N 123.337 123.337 124.520 -1.183 RESID 23 (L): HA 4.335 4.335 4.464 -0.129 RESID 23 (L): C 173.967 173.967 174.266 -0.299 RESID 23 (L): CA 55.281 55.281 54.425 0.856 RESID 23 (L): CB 44.591 44.591 41.877 2.714 RESID 23 (L): H 6.977 6.977 7.700 -0.723 RESID 24 (W): N 124.656 124.656 127.433 -2.777 RESID 24 (W): HA 4.634 4.634 4.920 -0.286 RESID 24 (W): C 176.694 176.694 175.955 0.739 RESID 24 (W): CA 57.089 57.089 56.557 0.532 RESID 24 (W): CB 29.782 29.782 29.458 0.324 RESID 24 (W): H 8.410 8.410 7.845 0.565 RESID 25 (R): N 124.317 124.317 122.401 1.916 RESID 25 (R): HA 4.659 4.659 4.627 0.032 RESID 25 (R): C 175.388 175.388 175.501 -0.113 RESID 25 (R): CA 54.300 54.300 55.159 -0.859 RESID 25 (R): CB 32.756 32.756 32.373 0.383 RESID 25 (R): H 9.147 9.147 8.314 0.833 RESID 26 (R): N 119.065 119.065 120.105 -1.040 RESID 26 (R): HA 5.375 5.375 5.136 0.239 RESID 26 (R): C 176.947 176.947 176.458 0.489 RESID 26 (R): CA 54.256 54.256 54.831 -0.575 RESID 26 (R): CB 33.981 33.981 30.685 3.296 RESID 26 (R): H 8.329 8.329 8.535 -0.206 RESID 27 (N): N 121.087 121.087 121.887 -0.800 RESID 27 (N): HA 4.854 4.854 4.647 0.207 RESID 27 (N): C 177.469 177.469 176.325 1.144 RESID 27 (N): CA 50.644 50.644 53.272 -2.628 RESID 27 (N): CB 38.667 38.667 39.287 -0.620 RESID 27 (N): H 8.852 8.852 8.174 0.678 RESID 28 (A): N 121.634 121.634 121.053 0.581 RESID 28 (A): HA 4.100 4.100 4.105 -0.005 RESID 28 (A): C 178.729 178.729 179.403 -0.674 RESID 28 (A): CA 54.930 54.930 54.492 0.438 RESID 28 (A): CB 18.157 18.157 18.868 -0.711 RESID 28 (A): H 8.565 8.565 8.244 0.321 RESID 29 (E): N 115.497 115.497 115.711 -0.214 RESID 29 (E): HA 4.322 4.322 4.268 0.054 RESID 29 (E): C 176.463 176.463 177.076 -0.613 RESID 29 (E): CA 56.619 56.619 56.363 0.256 RESID 29 (E): CB 29.211 29.211 30.176 -0.965 RESID 29 (E): H 7.670 7.670 8.214 -0.544 RESID 30 (G): N 107.426 107.426 106.716 0.710 RESID 30 (G): C 174.292 174.292 173.951 0.341 RESID 30 (G): CA 45.254 45.254 45.078 0.176 RESID 30 (G): H 8.186 8.186 7.705 0.481 RESID 31 (E): N 122.429 122.429 120.180 2.249 RESID 31 (E): HA 4.624 4.624 4.607 0.017 RESID 31 (E): C 174.006 174.006 174.503 -0.497 RESID 31 (E): CA 53.489 53.489 53.489 0.000 RESID 31 (E): CB 29.221 29.221 29.814 -0.593 RESID 31 (E): H 8.250 8.250 8.192 0.058 RESID 32 (P): HA 5.010 5.010 4.809 0.201 RESID 32 (P): C 176.167 176.167 176.421 -0.254 RESID 32 (P): CA 62.722 62.722 62.749 -0.027 RESID 32 (P): CB 32.031 32.031 30.738 1.294 RESID 33 (V): N 114.800 114.800 121.168 -6.368 RESID 33 (V): HA 5.741 5.741 4.677 1.064 RESID 33 (V): C 174.756 174.756 175.523 -0.767 RESID 33 (V): CA 58.759 58.759 59.186 -0.427 RESID 33 (V): CB 36.799 36.799 34.255 2.544 RESID 33 (V): H 8.513 8.513 8.479 0.034 RESID 34 (C): N 121.864 121.864 118.937 2.927 RESID 34 (C): HA 4.225 4.225 4.353 -0.128 RESID 34 (C): C 174.890 174.890 176.678 -1.788 RESID 34 (C): CA 57.946 57.946 57.658 0.287 RESID 34 (C): CB 31.054 31.054 28.921 2.134 RESID 34 (C): H 9.818 9.818 8.124 1.694 RESID 35 (N): N 118.528 118.528 120.264 -1.736 RESID 35 (N): HA 4.084 4.084 4.244 -0.160 RESID 35 (N): C 176.491 176.491 177.203 -0.712 RESID 35 (N): CA 57.609 57.609 56.595 1.014 RESID 35 (N): CB 39.471 39.471 37.160 2.311 RESID 35 (N): H 7.848 7.848 8.486 -0.638 RESID 36 (A): N 119.132 119.132 121.855 -2.723 RESID 36 (A): HA 4.138 4.138 4.185 -0.047 RESID 36 (A): C 181.983 181.983 179.196 2.787 RESID 36 (A): CA 55.564 55.564 54.482 1.082 RESID 36 (A): CB 18.382 18.382 18.463 -0.081 RESID 36 (A): H 8.173 8.173 8.476 -0.303 RESID 37 (C): N 122.296 122.296 116.246 6.050 RESID 37 (C): HA 4.014 4.014 4.402 -0.388 RESID 37 (C): C 179.567 179.567 177.156 2.411 RESID 37 (C): CA 65.467 65.467 61.322 4.145 RESID 37 (C): CB 28.909 28.909 27.336 1.573 RESID 37 (C): H 9.277 9.277 7.781 1.496 RESID 38 (G): N 109.645 109.645 109.040 0.605 RESID 38 (G): C 176.325 176.325 175.952 0.373 RESID 38 (G): CA 47.455 47.455 46.967 0.488 RESID 38 (G): H 9.307 9.307 8.195 1.112 RESID 39 (L): N 123.534 123.534 121.533 2.001 RESID 39 (L): HA 4.064 4.064 4.030 0.034 RESID 39 (L): C 178.462 178.462 178.233 0.229 RESID 39 (L): CA 57.752 57.752 57.298 0.454 RESID 39 (L): CB 41.782 41.782 41.797 -0.015 RESID 39 (L): H 8.744 8.744 8.107 0.637 RESID 40 (Y): N 119.827 119.827 120.454 -0.627 RESID 40 (Y): HA 4.079 4.079 4.295 -0.216 RESID 40 (Y): C 178.192 178.192 177.501 0.691 RESID 40 (Y): CA 62.219 62.219 61.647 0.572 RESID 40 (Y): CB 39.741 39.741 38.962 0.779 RESID 40 (Y): H 7.838 7.838 7.746 0.092 RESID 41 (M): N 117.089 117.089 119.114 -2.025 RESID 41 (M): HA 4.532 4.532 4.453 0.079 RESID 41 (M): C 179.203 179.203 178.459 0.744 RESID 41 (M): CA 57.683 57.683 58.447 -0.764 RESID 41 (M): CB 31.780 31.780 32.908 -1.128 RESID 41 (M): H 7.848 7.848 7.879 -0.031 RESID 42 (K): N 120.513 120.513 120.985 -0.472 RESID 42 (K): HA 4.021 4.021 4.052 -0.031 RESID 42 (K): C 177.902 177.902 177.988 -0.086 RESID 42 (K): CA 58.892 58.892 58.920 -0.028 RESID 42 (K): CB 32.333 32.333 32.194 0.139 RESID 42 (K): H 7.795 7.795 7.791 0.004 RESID 43 (L): N 117.559 117.559 117.354 0.205 RESID 43 (L): HA 4.030 4.030 3.988 0.042 RESID 43 (L): C 178.555 178.555 178.297 0.258 RESID 43 (L): CA 56.779 56.779 56.340 0.439 RESID 43 (L): CB 42.406 42.406 42.642 -0.236 RESID 43 (L): H 7.780 7.780 7.549 0.231 RESID 44 (H): N 113.809 113.809 112.804 1.005 RESID 44 (H): HA 4.653 4.653 4.687 -0.034 RESID 44 (H): C 176.699 176.699 176.588 0.111 RESID 44 (H): CA 56.739 56.739 56.030 0.709 RESID 44 (H): CB 31.966 31.966 31.633 0.333 RESID 44 (H): H 8.367 8.367 7.905 0.462 RESID 45 (G): N 108.589 108.589 109.575 -0.986 RESID 45 (G): C 172.853 172.853 173.951 -1.098 RESID 45 (G): CA 46.083 46.083 46.240 -0.157 RESID 45 (G): H 8.534 8.534 8.264 0.270 RESID 46 (V): N 112.990 112.990 117.615 -4.625 RESID 46 (V): HA 4.762 4.762 4.706 0.056 RESID 46 (V): C 171.867 171.867 174.411 -2.544 RESID 46 (V): CA 57.556 57.556 58.391 -0.834 RESID 46 (V): CB 33.456 33.456 31.985 1.472 RESID 46 (V): H 7.365 7.365 7.269 0.096 RESID 47 (P): HA 4.615 4.615 4.762 -0.147 RESID 47 (P): C 176.310 176.310 176.910 -0.600 RESID 47 (P): CA 61.715 61.715 61.669 0.046 RESID 47 (P): CB 32.124 32.124 33.270 -1.146 RESID 48 (R): N 123.227 123.227 119.639 3.588 RESID 48 (R): HA 3.134 3.134 3.774 -0.640 RESID 48 (R): C 174.677 174.677 174.595 0.082 RESID 48 (R): CA 54.500 54.500 54.671 -0.171 RESID 48 (R): CB 32.836 32.836 29.321 3.515 RESID 48 (R): H 8.759 8.759 8.310 0.449 RESID 49 (P): HA 4.311 4.311 4.531 -0.220 RESID 49 (P): C 176.503 176.503 176.178 0.325 RESID 49 (P): CA 62.433 62.433 62.760 -0.327 RESID 49 (P): CB 32.063 32.063 31.313 0.750 RESID 50 (L): N 122.599 122.599 124.879 -2.280 RESID 50 (L): HA 4.279 4.279 4.394 -0.115 RESID 50 (L): C 177.387 177.387 177.482 -0.095 RESID 50 (L): CA 54.535 54.535 54.342 0.193 RESID 50 (L): CB 42.345 42.345 42.151 0.194 RESID 50 (L): H 8.282 8.282 8.122 0.160 RESID 51 (A): N 123.340 123.340 122.959 0.381 RESID 51 (A): HA 4.246 4.246 4.300 -0.054 RESID 51 (A): C 177.611 177.611 177.686 -0.075 RESID 51 (A): CA 52.471 52.471 51.786 0.685 RESID 51 (A): CB 18.978 18.978 19.409 -0.431 RESID 51 (A): H 8.202 8.202 8.119 0.083 RESID 52 (M): N 118.463 118.463 120.406 -1.943 RESID 52 (M): HA 4.414 4.414 4.366 0.048 RESID 52 (M): C 175.998 175.998 175.522 0.476 RESID 52 (M): CA 55.392 55.392 55.546 -0.154 RESID 52 (M): CB 32.700 32.700 30.497 2.204 RESID 52 (M): H 8.161 8.161 8.363 -0.202 RESID 53 (R): N 122.298 122.298 125.820 -3.522 RESID 53 (R): HA 4.331 4.331 4.557 -0.226 RESID 53 (R): C 176.025 176.025 175.867 0.158 RESID 53 (R): CA 56.000 56.000 55.913 0.087 RESID 53 (R): CB 30.547 30.547 30.815 -0.268 RESID 53 (R): H 8.234 8.234 7.972 0.262 RESID 54 (K): N 123.180 123.180 125.278 -2.098 RESID 54 (K): HA 4.294 4.294 4.495 -0.201 RESID 54 (K): C 176.467 176.467 176.660 -0.193 RESID 54 (K): CA 56.354 56.354 56.062 0.292 RESID 54 (K): CB 32.904 32.904 32.973 -0.069 RESID 54 (K): H 8.377 8.377 8.629 -0.252 RESID 55 (E): N 121.942 121.942 122.045 -0.103 RESID 55 (E): HA 4.302 4.302 4.180 0.122 RESID 55 (E): C 176.868 176.868 175.750 1.118 RESID 55 (E): CA 56.580 56.580 56.370 0.210 RESID 55 (E): CB 30.242 30.242 28.243 1.999 RESID 55 (E): H 8.509 8.509 8.457 0.052 RESID 56 (G): N 109.694 109.694 110.173 -0.479 RESID 56 (G): C 174.144 174.144 173.510 0.634 RESID 56 (G): CA 45.117 45.117 45.073 0.044 RESID 56 (G): H 8.409 8.409 8.130 0.279 RESID 57 (I): N 119.901 119.901 121.456 -1.555 RESID 57 (I): HA 4.151 4.151 3.929 0.222 RESID 57 (I): C 176.529 176.529 175.126 1.403 RESID 57 (I): CA 61.303 61.303 61.599 -0.296 RESID 57 (I): CB 38.606 38.606 37.606 1.000 RESID 57 (I): H 8.025 8.025 8.147 -0.122 RESID 58 (Q): N 124.003 124.003 125.252 -1.249 RESID 58 (Q): HA 4.411 4.411 4.588 -0.177 RESID 58 (Q): C 176.143 176.143 175.335 0.808 RESID 58 (Q): CA 55.731 55.731 54.291 1.440 RESID 58 (Q): CB 29.258 29.258 30.827 -1.569 RESID 58 (Q): H 8.550 8.550 8.208 0.342 RESID 59 (T): N 115.836 115.836 118.883 -3.047 RESID 59 (T): HA 4.296 4.296 4.197 0.099 RESID 59 (T): C 174.411 174.411 174.637 -0.226 RESID 59 (T): CA 61.953 61.953 62.326 -0.373 RESID 59 (T): CB 69.586 69.586 68.681 0.905 RESID 59 (T): H 8.171 8.171 8.382 -0.211 RESID 60 (R): N 123.534 123.534 129.735 -6.201 RESID 60 (R): HA 4.350 4.350 4.310 0.040 RESID 60 (R): C 176.071 176.071 174.799 1.272 RESID 60 (R): CA 55.927 55.927 55.785 0.142 RESID 60 (R): CB 30.731 30.731 29.378 1.353 RESID 60 (R): H 8.301 8.301 8.412 -0.111 RESID 61 (K): N 121.266 121.266 124.199 -2.933 RESID 61 (K): HA 4.298 4.298 4.445 -0.147 RESID 61 (K): C 176.325 176.325 175.210 1.115 RESID 61 (K): CA 56.296 56.296 56.005 0.291 RESID 61 (K): CB 32.917 32.917 33.777 -0.860 RESID 61 (K): H 8.146 8.146 7.988 0.158 RESID 62 (R): N 123.156 123.156 124.039 -0.883 RESID 62 (R): HA 4.328 4.328 4.551 -0.223 RESID 62 (R): C 175.275 175.275 174.871 0.404 RESID 62 (R): CA 56.082 56.082 55.793 0.289 RESID 62 (R): CB 30.929 30.929 32.409 -1.480 RESID 62 (R): H 8.391 8.391 8.326 0.065 N HA C CA CB H RESID 5 (A): ----- -0.154 ----- 0.472 -1.159 ----- RESID 6 (S): -7.958 -0.026 0.167 0.184 1.118 -0.511 RESID 7 (R): 1.778 ----- -1.197 -0.558 2.611 -0.033 RESID 8 (R): 0.096 0.134 0.107 -0.257 0.495 -0.019 RESID 9 (V): -3.851 -0.059 -0.059 -0.784 0.266 -0.482 RESID 10 (G): 0.184 ----- 0.259 0.494 ----- 0.300 RESID 11 (L): -0.856 -0.269 -0.928 0.996 -0.547 -0.051 RESID 12 (S): -0.228 -0.043 -0.647 -1.171 0.545 -0.704 RESID 13 (C): -2.660 -0.348 0.363 0.305 3.875 0.127 RESID 14 (A): 1.142 0.103 -0.452 0.570 0.302 0.726 RESID 15 (N): 2.075 0.300 -0.751 0.009 0.036 0.979 RESID 16 (C): 3.570 0.086 1.352 1.881 4.764 1.125 RESID 17 (Q): -1.321 0.232 -0.003 1.407 -0.004 -0.157 RESID 18 (T): 2.704 0.192 -1.963 1.171 -1.097 1.080 RESID 19 (T): -8.240 0.011 -0.152 -0.625 0.398 -0.516 RESID 20 (T): -2.743 0.138 -0.983 -2.943 1.424 0.660 RESID 21 (T): -1.395 0.043 ----- -0.193 -2.474 -0.082 RESID 22 (T): ----- -0.273 -0.067 -1.098 -0.201 ----- RESID 23 (L): -1.183 -0.129 -0.299 0.856 2.714 -0.723 RESID 24 (W): -2.777 -0.286 0.739 0.532 0.324 0.565 RESID 25 (R): 1.916 0.032 -0.113 -0.859 0.383 0.833 RESID 26 (R): -1.040 0.239 0.489 -0.575 3.296 -0.206 RESID 27 (N): -0.800 0.207 1.144 -2.628 -0.620 0.678 RESID 28 (A): 0.581 -0.005 -0.674 0.438 -0.711 0.321 RESID 29 (E): -0.214 0.054 -0.613 0.256 -0.965 -0.544 RESID 30 (G): 0.710 ----- 0.341 0.176 ----- 0.481 RESID 31 (E): 2.249 0.017 -0.497 0.000 -0.593 0.058 RESID 32 (P): ----- 0.201 -0.254 -0.027 1.294 ----- RESID 33 (V): -6.368 1.064 -0.767 -0.427 2.544 0.034 RESID 34 (C): 2.927 -0.128 -1.788 0.287 2.134 1.694 RESID 35 (N): -1.736 -0.160 -0.712 1.014 2.311 -0.638 RESID 36 (A): -2.723 -0.047 2.787 1.082 -0.081 -0.303 RESID 37 (C): 6.050 -0.388 2.411 4.145 1.573 1.496 RESID 38 (G): 0.605 ----- 0.373 0.488 ----- 1.112 RESID 39 (L): 2.001 0.034 0.229 0.454 -0.015 0.637 RESID 40 (Y): -0.627 -0.216 0.691 0.572 0.779 0.092 RESID 41 (M): -2.025 0.079 0.744 -0.764 -1.128 -0.031 RESID 42 (K): -0.472 -0.031 -0.086 -0.028 0.139 0.004 RESID 43 (L): 0.205 0.042 0.258 0.439 -0.236 0.231 RESID 44 (H): 1.005 -0.034 0.111 0.709 0.333 0.462 RESID 45 (G): -0.986 ----- -1.098 -0.157 ----- 0.270 RESID 46 (V): -4.625 0.056 -2.544 -0.834 1.472 0.096 RESID 47 (P): ----- -0.147 -0.600 0.046 -1.146 ----- RESID 48 (R): 3.588 -0.640 0.082 -0.171 3.515 0.449 RESID 49 (P): ----- -0.220 0.325 -0.327 0.750 ----- RESID 50 (L): -2.280 -0.115 -0.095 0.193 0.194 0.160 RESID 51 (A): 0.381 -0.054 -0.075 0.685 -0.431 0.083 RESID 52 (M): -1.943 0.048 0.476 -0.154 2.204 -0.202 RESID 53 (R): -3.522 -0.226 0.158 0.087 -0.268 0.262 RESID 54 (K): -2.098 -0.201 -0.193 0.292 -0.069 -0.252 RESID 55 (E): -0.103 0.122 1.118 0.210 1.999 0.052 RESID 56 (G): -0.479 ----- 0.634 0.044 ----- 0.279 RESID 57 (I): -1.555 0.222 1.403 -0.296 1.000 -0.122 RESID 58 (Q): -1.249 -0.177 0.808 1.440 -1.569 0.342 RESID 59 (T): -3.047 0.099 -0.226 -0.373 0.905 -0.211 RESID 60 (R): -6.201 0.040 1.272 0.142 1.353 -0.111 RESID 61 (K): -2.933 -0.147 1.115 0.291 -0.860 0.158 RESID 62 (R): -0.883 -0.223 0.404 0.289 -1.480 0.065 DATA CS_STAT_INFO N RMS: 2.892 ppm Count: 53 Average Difference: 0.893 +/- 2.777 ppm DATA CS_STAT_INFO HA RMS: 0.243 ppm Count: 63 Average Difference: -0.009 +/- 0.245 ppm DATA CS_STAT_INFO C RMS: 0.934 ppm Count: 56 Average Difference: -0.045 +/- 0.941 ppm DATA CS_STAT_INFO CA RMS: 0.991 ppm Count: 59 Average Difference: -0.105 +/- 0.994 ppm DATA CS_STAT_INFO CB RMS: 1.595 ppm Count: 54 Average Difference: -0.556 +/- 1.509 ppm DATA CS_STAT_INFO HN RMS: 0.562 ppm Count: 53 Average Difference: -0.189 +/- 0.534 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (M): HA 4.446 4.446 4.305 0.141 RESID 3 (M): CA 55.519 55.519 57.437 -1.918 RESID 3 (M): CB 31.326 31.326 32.978 -1.652 RESID 5 (A): HA 4.331 4.331 4.299 0.032 RESID 5 (A): CA 52.790 52.790 52.616 0.174 RESID 5 (A): CB 18.994 18.994 18.098 0.896 RESID 6 (S): N 114.306 114.306 118.394 -4.088 RESID 6 (S): HA 4.396 4.396 4.659 -0.263 RESID 6 (S): C 174.599 174.599 174.873 -0.274 RESID 6 (S): CA 58.426 58.426 58.599 -0.173 RESID 6 (S): CB 63.600 63.600 63.432 0.168 RESID 6 (S): H 8.188 8.188 8.283 -0.095 RESID 7 (R): N 122.597 122.597 124.329 -1.732 RESID 7 (R): C 173.973 173.973 176.267 -2.294 RESID 7 (R): CA 55.973 55.973 56.249 -0.276 RESID 7 (R): CB 30.636 30.636 31.067 -0.431 RESID 7 (R): H 8.174 8.174 8.451 -0.277 RESID 8 (R): N 122.661 122.661 121.989 0.672 RESID 8 (R): HA 4.345 4.345 4.438 -0.093 RESID 8 (R): C 176.078 176.078 175.170 0.908 RESID 8 (R): CA 55.944 55.944 55.818 0.126 RESID 8 (R): CB 30.600 30.600 31.599 -0.999 RESID 8 (R): H 8.310 8.310 7.878 0.432 RESID 9 (V): N 120.364 120.364 119.969 0.395 RESID 9 (V): HA 4.143 4.143 3.787 0.356 RESID 9 (V): C 176.228 176.228 174.912 1.316 RESID 9 (V): CA 61.926 61.926 63.039 -1.113 RESID 9 (V): CB 32.884 32.884 31.532 1.352 RESID 9 (V): H 8.044 8.044 8.647 -0.603 RESID 10 (G): N 112.431 112.431 112.588 -0.157 RESID 10 (G): C 173.297 173.297 173.586 -0.289 RESID 10 (G): CA 44.861 44.861 44.777 0.084 RESID 10 (G): H 8.359 8.359 7.788 0.571 RESID 11 (L): N 122.163 122.163 121.839 0.324 RESID 11 (L): HA 4.020 4.020 4.306 -0.286 RESID 11 (L): C 175.329 175.329 176.579 -1.250 RESID 11 (L): CA 54.681 54.681 54.556 0.125 RESID 11 (L): CB 41.985 41.985 42.186 -0.201 RESID 11 (L): H 7.791 7.791 8.320 -0.529 RESID 12 (S): N 113.571 113.571 114.521 -0.950 RESID 12 (S): HA 5.008 5.008 4.711 0.297 RESID 12 (S): C 172.984 172.984 173.260 -0.276 RESID 12 (S): CA 56.015 56.015 57.227 -1.212 RESID 12 (S): CB 65.417 65.417 65.393 0.024 RESID 12 (S): H 7.370 7.370 7.946 -0.576 RESID 13 (C): N 123.033 123.033 125.307 -2.274 RESID 13 (C): HA 4.436 4.436 4.816 -0.380 RESID 13 (C): C 177.379 177.379 176.895 0.484 RESID 13 (C): CA 59.612 59.612 59.149 0.463 RESID 13 (C): CB 31.140 31.140 26.468 4.672 RESID 13 (C): H 8.847 8.847 9.224 -0.377 RESID 14 (A): N 133.515 133.515 132.664 0.851 RESID 14 (A): HA 4.166 4.166 3.975 0.191 RESID 14 (A): C 177.542 177.542 178.114 -0.572 RESID 14 (A): CA 55.009 55.009 54.473 0.536 RESID 14 (A): CB 18.984 18.984 18.660 0.324 RESID 14 (A): H 9.562 9.562 8.816 0.746 RESID 15 (N): N 116.510 116.510 114.230 2.280 RESID 15 (N): HA 4.982 4.982 4.784 0.198 RESID 15 (N): C 174.972 174.972 175.993 -1.021 RESID 15 (N): CA 55.785 55.785 55.394 0.391 RESID 15 (N): CB 40.025 40.025 39.880 0.145 RESID 15 (N): H 9.082 9.082 8.255 0.827 RESID 16 (C): N 118.086 118.086 114.328 3.758 RESID 16 (C): HA 4.915 4.915 4.589 0.326 RESID 16 (C): C 176.148 176.148 174.675 1.473 RESID 16 (C): CA 59.148 59.148 57.879 1.269 RESID 16 (C): CB 33.675 33.675 30.149 3.526 RESID 16 (C): H 8.754 8.754 7.603 1.151 RESID 17 (Q): N 115.957 115.957 118.817 -2.860 RESID 17 (Q): HA 4.283 4.283 4.127 0.156 RESID 17 (Q): C 175.056 175.056 175.680 -0.624 RESID 17 (Q): CA 58.268 58.268 56.702 1.566 RESID 17 (Q): CB 25.963 25.963 26.808 -0.845 RESID 17 (Q): H 8.154 8.154 8.367 -0.213 RESID 18 (T): N 116.736 116.736 113.493 3.243 RESID 18 (T): HA 4.572 4.572 4.102 0.470 RESID 18 (T): C 173.541 173.541 176.230 -2.689 RESID 18 (T): CA 63.333 63.333 64.445 -1.112 RESID 18 (T): CB 68.470 68.470 69.153 -0.683 RESID 18 (T): H 8.570 8.570 8.039 0.531 RESID 19 (T): N 112.629 112.629 110.182 2.447 RESID 19 (T): HA 5.110 5.110 4.299 0.811 RESID 19 (T): C 175.052 175.052 174.315 0.737 RESID 19 (T): CA 61.201 61.201 65.278 -4.077 RESID 19 (T): CB 69.800 69.800 66.717 3.083 RESID 19 (T): H 8.210 8.210 8.531 -0.321 RESID 20 (T): N 117.956 117.956 122.285 -4.329 RESID 20 (T): HA 4.806 4.806 4.189 0.617 RESID 20 (T): C 171.976 171.976 173.228 -1.252 RESID 20 (T): CA 60.247 60.247 64.195 -3.948 RESID 20 (T): CB 70.586 70.586 69.206 1.380 RESID 20 (T): H 8.289 8.289 8.061 0.228 RESID 21 (T): N 117.356 117.356 118.262 -0.906 RESID 21 (T): HA 4.473 4.473 4.376 0.097 RESID 21 (T): CA 60.102 60.102 60.551 -0.449 RESID 21 (T): CB 67.491 67.491 70.482 -2.991 RESID 21 (T): H 7.935 7.935 8.064 -0.129 RESID 22 (T): HA 4.146 4.146 4.205 -0.059 RESID 22 (T): C 174.768 174.768 174.178 0.590 RESID 22 (T): CA 62.686 62.686 63.683 -0.997 RESID 22 (T): CB 68.860 68.860 69.293 -0.433 RESID 23 (L): N 123.337 123.337 120.444 2.893 RESID 23 (L): HA 4.335 4.335 4.566 -0.231 RESID 23 (L): C 173.967 173.967 173.906 0.061 RESID 23 (L): CA 55.281 55.281 54.610 0.671 RESID 23 (L): CB 44.591 44.591 45.132 -0.541 RESID 23 (L): H 6.977 6.977 7.132 -0.155 RESID 24 (W): N 124.656 124.656 125.476 -0.820 RESID 24 (W): HA 4.634 4.634 5.002 -0.368 RESID 24 (W): C 176.694 176.694 176.263 0.431 RESID 24 (W): CA 57.089 57.089 56.050 1.039 RESID 24 (W): CB 29.782 29.782 29.382 0.400 RESID 24 (W): H 8.410 8.410 8.389 0.021 RESID 25 (R): N 124.317 124.317 123.428 0.889 RESID 25 (R): HA 4.659 4.659 4.622 0.037 RESID 25 (R): C 175.388 175.388 175.902 -0.514 RESID 25 (R): CA 54.300 54.300 56.107 -1.807 RESID 25 (R): CB 32.756 32.756 32.155 0.601 RESID 25 (R): H 9.147 9.147 8.477 0.670 RESID 26 (R): N 119.065 119.065 116.807 2.258 RESID 26 (R): HA 5.375 5.375 5.066 0.309 RESID 26 (R): C 176.947 176.947 176.003 0.944 RESID 26 (R): CA 54.256 54.256 53.537 0.719 RESID 26 (R): CB 33.981 33.981 32.321 1.661 RESID 26 (R): H 8.329 8.329 8.376 -0.047 RESID 27 (N): N 121.087 121.087 116.388 4.699 RESID 27 (N): HA 4.854 4.854 4.945 -0.091 RESID 27 (N): C 177.469 177.469 176.861 0.608 RESID 27 (N): CA 50.644 50.644 52.031 -1.387 RESID 27 (N): CB 38.667 38.667 40.056 -1.389 RESID 27 (N): H 8.852 8.852 7.984 0.868 RESID 28 (A): N 121.634 121.634 121.545 0.089 RESID 28 (A): HA 4.100 4.100 4.222 -0.122 RESID 28 (A): C 178.729 178.729 178.680 0.049 RESID 28 (A): CA 54.930 54.930 54.584 0.346 RESID 28 (A): CB 18.157 18.157 18.620 -0.463 RESID 28 (A): H 8.565 8.565 8.720 -0.155 RESID 29 (E): N 115.497 115.497 117.181 -1.684 RESID 29 (E): HA 4.322 4.322 4.509 -0.187 RESID 29 (E): C 176.463 176.463 176.381 0.082 RESID 29 (E): CA 56.619 56.619 54.968 1.651 RESID 29 (E): CB 29.211 29.211 29.728 -0.517 RESID 29 (E): H 7.670 7.670 8.165 -0.495 RESID 30 (G): N 107.426 107.426 107.399 0.027 RESID 30 (G): C 174.292 174.292 173.978 0.314 RESID 30 (G): CA 45.254 45.254 45.477 -0.223 RESID 30 (G): H 8.186 8.186 7.934 0.252 RESID 31 (E): N 122.429 122.429 121.013 1.416 RESID 31 (E): HA 4.624 4.624 4.338 0.286 RESID 31 (E): C 174.006 174.006 174.923 -0.917 RESID 31 (E): CA 53.489 53.489 54.489 -1.000 RESID 31 (E): CB 29.221 29.221 29.111 0.110 RESID 31 (E): H 8.250 8.250 8.095 0.155 RESID 32 (P): HA 5.010 5.010 4.773 0.237 RESID 32 (P): C 176.167 176.167 176.727 -0.560 RESID 32 (P): CA 62.722 62.722 62.686 0.036 RESID 32 (P): CB 32.031 32.031 31.224 0.807 RESID 33 (V): N 114.800 114.800 119.414 -4.614 RESID 33 (V): HA 5.741 5.741 4.639 1.102 RESID 33 (V): C 174.756 174.756 175.848 -1.092 RESID 33 (V): CA 58.759 58.759 59.319 -0.560 RESID 33 (V): CB 36.799 36.799 34.021 2.778 RESID 33 (V): H 8.513 8.513 8.103 0.410 RESID 34 (C): N 121.864 121.864 119.105 2.759 RESID 34 (C): HA 4.225 4.225 4.767 -0.542 RESID 34 (C): C 174.890 174.890 177.125 -2.235 RESID 34 (C): CA 57.946 57.946 57.265 0.681 RESID 34 (C): CB 31.054 31.054 29.052 2.002 RESID 34 (C): H 9.818 9.818 8.323 1.495 RESID 35 (N): N 118.528 118.528 120.835 -2.307 RESID 35 (N): HA 4.084 4.084 4.292 -0.208 RESID 35 (N): C 176.491 176.491 176.999 -0.508 RESID 35 (N): CA 57.609 57.609 56.425 1.184 RESID 35 (N): CB 39.471 39.471 37.295 2.176 RESID 35 (N): H 7.848 7.848 8.512 -0.664 RESID 36 (A): N 119.132 119.132 121.834 -2.702 RESID 36 (A): HA 4.138 4.138 4.167 -0.029 RESID 36 (A): C 181.983 181.983 179.933 2.050 RESID 36 (A): CA 55.564 55.564 54.859 0.705 RESID 36 (A): CB 18.382 18.382 18.467 -0.085 RESID 36 (A): H 8.173 8.173 8.587 -0.414 RESID 37 (C): N 122.296 122.296 116.691 5.605 RESID 37 (C): HA 4.014 4.014 4.312 -0.298 RESID 37 (C): C 179.567 179.567 177.516 2.051 RESID 37 (C): CA 65.467 65.467 62.221 3.246 RESID 37 (C): CB 28.909 28.909 26.807 2.102 RESID 37 (C): H 9.277 9.277 7.779 1.498 RESID 38 (G): N 109.645 109.645 108.567 1.078 RESID 38 (G): C 176.325 176.325 175.949 0.376 RESID 38 (G): CA 47.455 47.455 46.756 0.699 RESID 38 (G): H 9.307 9.307 8.412 0.895 RESID 39 (L): N 123.534 123.534 122.191 1.343 RESID 39 (L): HA 4.064 4.064 4.037 0.027 RESID 39 (L): C 178.462 178.462 177.969 0.493 RESID 39 (L): CA 57.752 57.752 57.328 0.424 RESID 39 (L): CB 41.782 41.782 41.832 -0.050 RESID 39 (L): H 8.744 8.744 8.312 0.432 RESID 40 (Y): N 119.827 119.827 120.444 -0.617 RESID 40 (Y): HA 4.079 4.079 4.244 -0.165 RESID 40 (Y): C 178.192 178.192 177.659 0.533 RESID 40 (Y): CA 62.219 62.219 61.807 0.412 RESID 40 (Y): CB 39.741 39.741 38.780 0.961 RESID 40 (Y): H 7.838 7.838 7.622 0.216 RESID 41 (M): N 117.089 117.089 116.874 0.215 RESID 41 (M): HA 4.532 4.532 4.204 0.328 RESID 41 (M): C 179.203 179.203 178.279 0.924 RESID 41 (M): CA 57.683 57.683 58.679 -0.996 RESID 41 (M): CB 31.780 31.780 32.750 -0.970 RESID 41 (M): H 7.848 7.848 7.833 0.015 RESID 42 (K): N 120.513 120.513 121.231 -0.718 RESID 42 (K): HA 4.021 4.021 4.088 -0.067 RESID 42 (K): C 177.902 177.902 178.184 -0.282 RESID 42 (K): CA 58.892 58.892 58.992 -0.100 RESID 42 (K): CB 32.333 32.333 32.541 -0.208 RESID 42 (K): H 7.795 7.795 7.597 0.198 RESID 43 (L): N 117.559 117.559 117.778 -0.219 RESID 43 (L): HA 4.030 4.030 3.888 0.142 RESID 43 (L): C 178.555 178.555 178.023 0.532 RESID 43 (L): CA 56.779 56.779 56.607 0.172 RESID 43 (L): CB 42.406 42.406 42.194 0.212 RESID 43 (L): H 7.780 7.780 7.938 -0.158 RESID 44 (H): N 113.809 113.809 113.137 0.672 RESID 44 (H): HA 4.653 4.653 4.677 -0.024 RESID 44 (H): C 176.699 176.699 175.796 0.903 RESID 44 (H): CA 56.739 56.739 56.525 0.214 RESID 44 (H): CB 31.966 31.966 31.966 -0.000 RESID 44 (H): H 8.367 8.367 7.785 0.582 RESID 45 (G): N 108.589 108.589 107.353 1.236 RESID 45 (G): C 172.853 172.853 173.316 -0.463 RESID 45 (G): CA 46.083 46.083 45.152 0.931 RESID 45 (G): H 8.534 8.534 8.067 0.467 RESID 46 (V): N 112.990 112.990 118.194 -5.204 RESID 46 (V): HA 4.762 4.762 4.782 -0.020 RESID 46 (V): C 171.867 171.867 174.628 -2.761 RESID 46 (V): CA 57.556 57.556 58.217 -0.661 RESID 46 (V): CB 33.456 33.456 31.486 1.970 RESID 46 (V): H 7.365 7.365 7.833 -0.468 RESID 47 (P): HA 4.615 4.615 4.479 0.136 RESID 47 (P): C 176.310 176.310 176.391 -0.081 RESID 47 (P): CA 61.715 61.715 62.597 -0.882 RESID 47 (P): CB 32.124 32.124 32.623 -0.499 RESID 48 (R): N 123.227 123.227 121.832 1.395 RESID 48 (R): HA 3.134 3.134 3.562 -0.428 RESID 48 (R): C 174.677 174.677 174.234 0.443 RESID 48 (R): CA 54.500 54.500 54.326 0.174 RESID 48 (R): CB 32.836 32.836 29.797 3.039 RESID 48 (R): H 8.759 8.759 8.386 0.373 RESID 49 (P): HA 4.311 4.311 4.267 0.044 RESID 49 (P): C 176.503 176.503 175.917 0.586 RESID 49 (P): CA 62.433 62.433 63.490 -1.057 RESID 49 (P): CB 32.063 32.063 31.561 0.502 RESID 50 (L): N 122.599 122.599 124.416 -1.817 RESID 50 (L): HA 4.279 4.279 4.350 -0.071 RESID 50 (L): C 177.387 177.387 176.888 0.499 RESID 50 (L): CA 54.535 54.535 55.018 -0.483 RESID 50 (L): CB 42.345 42.345 42.439 -0.094 RESID 50 (L): H 8.282 8.282 8.477 -0.195 RESID 51 (A): N 123.340 123.340 121.930 1.410 RESID 51 (A): HA 4.246 4.246 4.510 -0.264 RESID 51 (A): C 177.611 177.611 176.458 1.153 RESID 51 (A): CA 52.471 52.471 51.656 0.815 RESID 51 (A): CB 18.978 18.978 20.245 -1.267 RESID 51 (A): H 8.202 8.202 7.881 0.321 RESID 52 (M): N 118.463 118.463 122.655 -4.192 RESID 52 (M): HA 4.414 4.414 4.520 -0.106 RESID 52 (M): C 175.998 175.998 176.286 -0.288 RESID 52 (M): CA 55.392 55.392 55.151 0.241 RESID 52 (M): CB 32.700 32.700 33.204 -0.504 RESID 52 (M): H 8.161 8.161 8.474 -0.313 RESID 53 (R): N 122.298 122.298 123.790 -1.492 RESID 53 (R): HA 4.331 4.331 4.522 -0.191 RESID 53 (R): C 176.025 176.025 176.087 -0.062 RESID 53 (R): CA 56.000 56.000 55.166 0.834 RESID 53 (R): CB 30.547 30.547 31.343 -0.796 RESID 53 (R): H 8.234 8.234 8.596 -0.362 RESID 54 (K): N 123.180 123.180 125.902 -2.722 RESID 54 (K): HA 4.294 4.294 4.244 0.050 RESID 54 (K): C 176.467 176.467 175.980 0.487 RESID 54 (K): CA 56.354 56.354 56.018 0.336 RESID 54 (K): CB 32.904 32.904 31.979 0.925 RESID 54 (K): H 8.377 8.377 8.825 -0.448 RESID 55 (E): N 121.942 121.942 124.142 -2.200 RESID 55 (E): HA 4.302 4.302 4.500 -0.198 RESID 55 (E): C 176.868 176.868 176.584 0.284 RESID 55 (E): CA 56.580 56.580 55.646 0.934 RESID 55 (E): CB 30.242 30.242 30.596 -0.354 RESID 55 (E): H 8.509 8.509 8.023 0.486 RESID 56 (G): N 109.694 109.694 115.142 -5.448 RESID 56 (G): C 174.144 174.144 174.073 0.071 RESID 56 (G): CA 45.117 45.117 45.279 -0.162 RESID 56 (G): H 8.409 8.409 8.808 -0.399 RESID 57 (I): N 119.901 119.901 121.897 -1.996 RESID 57 (I): HA 4.151 4.151 4.391 -0.240 RESID 57 (I): C 176.529 176.529 174.742 1.787 RESID 57 (I): CA 61.303 61.303 60.525 0.778 RESID 57 (I): CB 38.606 38.606 41.221 -2.615 RESID 57 (I): H 8.025 8.025 7.687 0.338 RESID 58 (Q): N 124.003 124.003 126.770 -2.767 RESID 58 (Q): HA 4.411 4.411 4.375 0.036 RESID 58 (Q): C 176.143 176.143 176.085 0.058 RESID 58 (Q): CA 55.731 55.731 56.106 -0.375 RESID 58 (Q): CB 29.258 29.258 28.922 0.336 RESID 58 (Q): H 8.550 8.550 8.695 -0.145 RESID 59 (T): N 115.836 115.836 117.649 -1.813 RESID 59 (T): HA 4.296 4.296 4.250 0.046 RESID 59 (T): C 174.411 174.411 174.842 -0.431 RESID 59 (T): CA 61.953 61.953 62.091 -0.138 RESID 59 (T): CB 69.586 69.586 69.283 0.303 RESID 59 (T): H 8.171 8.171 8.581 -0.410 RESID 60 (R): N 123.534 123.534 123.578 -0.044 RESID 60 (R): HA 4.350 4.350 4.243 0.107 RESID 60 (R): C 176.071 176.071 175.919 0.152 RESID 60 (R): CA 55.927 55.927 56.612 -0.686 RESID 60 (R): CB 30.731 30.731 29.302 1.429 RESID 60 (R): H 8.301 8.301 8.043 0.258 RESID 61 (K): N 121.266 121.266 123.674 -2.408 RESID 61 (K): HA 4.298 4.298 4.424 -0.126 RESID 61 (K): C 176.325 176.325 176.700 -0.375 RESID 61 (K): CA 56.296 56.296 56.357 -0.061 RESID 61 (K): CB 32.917 32.917 32.510 0.407 RESID 61 (K): H 8.146 8.146 8.210 -0.064 RESID 62 (R): N 123.156 123.156 121.846 1.310 RESID 62 (R): HA 4.328 4.328 4.147 0.181 RESID 62 (R): C 175.275 175.275 176.735 -1.460 RESID 62 (R): CA 56.082 56.082 57.355 -1.273 RESID 62 (R): CB 30.929 30.929 30.351 0.578 RESID 62 (R): H 8.391 8.391 8.181 0.210 N HA C CA CB H RESID 5 (A): ----- 0.032 ----- 0.174 0.896 ----- RESID 6 (S): -4.088 -0.263 -0.274 -0.173 0.168 -0.095 RESID 7 (R): -1.732 ----- -2.294 -0.276 -0.431 -0.277 RESID 8 (R): 0.672 -0.093 0.908 0.126 -0.999 0.432 RESID 9 (V): 0.395 0.356 1.316 -1.113 1.352 -0.603 RESID 10 (G): -0.157 ----- -0.289 0.084 ----- 0.571 RESID 11 (L): 0.324 -0.286 -1.250 0.125 -0.201 -0.529 RESID 12 (S): -0.950 0.297 -0.276 -1.212 0.024 -0.576 RESID 13 (C): -2.274 -0.380 0.484 0.463 4.672 -0.377 RESID 14 (A): 0.851 0.191 -0.572 0.536 0.324 0.746 RESID 15 (N): 2.280 0.198 -1.021 0.391 0.145 0.827 RESID 16 (C): 3.758 0.326 1.473 1.269 3.526 1.151 RESID 17 (Q): -2.860 0.156 -0.624 1.566 -0.845 -0.213 RESID 18 (T): 3.243 0.470 -2.689 -1.112 -0.683 0.531 RESID 19 (T): 2.447 0.811 0.737 -4.077 3.083 -0.321 RESID 20 (T): -4.329 0.617 -1.252 -3.948 1.380 0.228 RESID 21 (T): -0.906 0.097 ----- -0.449 -2.991 -0.129 RESID 22 (T): ----- -0.059 0.590 -0.997 -0.433 ----- RESID 23 (L): 2.893 -0.231 0.061 0.671 -0.541 -0.155 RESID 24 (W): -0.820 -0.368 0.431 1.039 0.400 0.021 RESID 25 (R): 0.889 0.037 -0.514 -1.807 0.601 0.670 RESID 26 (R): 2.258 0.309 0.944 0.719 1.661 -0.047 RESID 27 (N): 4.699 -0.091 0.608 -1.387 -1.389 0.868 RESID 28 (A): 0.089 -0.122 0.049 0.346 -0.463 -0.155 RESID 29 (E): -1.684 -0.187 0.082 1.651 -0.517 -0.495 RESID 30 (G): 0.027 ----- 0.314 -0.223 ----- 0.252 RESID 31 (E): 1.416 0.286 -0.917 -1.000 0.110 0.155 RESID 32 (P): ----- 0.237 -0.560 0.036 0.807 ----- RESID 33 (V): -4.614 1.102 -1.092 -0.560 2.778 0.410 RESID 34 (C): 2.759 -0.542 -2.235 0.681 2.002 1.495 RESID 35 (N): -2.307 -0.208 -0.508 1.184 2.176 -0.664 RESID 36 (A): -2.702 -0.029 2.050 0.705 -0.085 -0.414 RESID 37 (C): 5.605 -0.298 2.051 3.246 2.102 1.498 RESID 38 (G): 1.078 ----- 0.376 0.699 ----- 0.895 RESID 39 (L): 1.343 0.027 0.493 0.424 -0.050 0.432 RESID 40 (Y): -0.617 -0.165 0.533 0.412 0.961 0.216 RESID 41 (M): 0.215 0.328 0.924 -0.996 -0.970 0.015 RESID 42 (K): -0.718 -0.067 -0.282 -0.100 -0.208 0.198 RESID 43 (L): -0.219 0.142 0.532 0.172 0.212 -0.158 RESID 44 (H): 0.672 -0.024 0.903 0.214 -0.000 0.582 RESID 45 (G): 1.236 ----- -0.463 0.931 ----- 0.467 RESID 46 (V): -5.204 -0.020 -2.761 -0.661 1.970 -0.468 RESID 47 (P): ----- 0.136 -0.081 -0.882 -0.499 ----- RESID 48 (R): 1.395 -0.428 0.443 0.174 3.039 0.373 RESID 49 (P): ----- 0.044 0.586 -1.057 0.502 ----- RESID 50 (L): -1.817 -0.071 0.499 -0.483 -0.094 -0.195 RESID 51 (A): 1.410 -0.264 1.153 0.815 -1.267 0.321 RESID 52 (M): -4.192 -0.106 -0.288 0.241 -0.504 -0.313 RESID 53 (R): -1.492 -0.191 -0.062 0.834 -0.796 -0.362 RESID 54 (K): -2.722 0.050 0.487 0.336 0.925 -0.448 RESID 55 (E): -2.200 -0.198 0.284 0.934 -0.354 0.486 RESID 56 (G): -5.448 ----- 0.071 -0.162 ----- -0.399 RESID 57 (I): -1.996 -0.240 1.787 0.778 -2.615 0.338 RESID 58 (Q): -2.767 0.036 0.058 -0.375 0.336 -0.145 RESID 59 (T): -1.813 0.046 -0.431 -0.138 0.303 -0.410 RESID 60 (R): -0.044 0.107 0.152 -0.686 1.429 0.258 RESID 61 (K): -2.408 -0.126 -0.375 -0.061 0.407 -0.064 RESID 62 (R): 1.310 0.181 -1.460 -1.273 0.578 0.210 DATA CS_STAT_INFO N RMS: 2.495 ppm Count: 53 Average Difference: 0.374 +/- 2.491 ppm DATA CS_STAT_INFO HA RMS: 0.300 ppm Count: 63 Average Difference: -0.029 +/- 0.301 ppm DATA CS_STAT_INFO C RMS: 1.036 ppm Count: 56 Average Difference: 0.021 +/- 1.045 ppm DATA CS_STAT_INFO CA RMS: 1.171 ppm Count: 59 Average Difference: 0.087 +/- 1.178 ppm DATA CS_STAT_INFO CB RMS: 1.484 ppm Count: 54 Average Difference: -0.376 +/- 1.449 ppm DATA CS_STAT_INFO HN RMS: 0.532 ppm Count: 53 Average Difference: -0.125 +/- 0.522 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (M): HA 4.446 4.446 4.598 -0.152 RESID 3 (M): CA 55.519 55.519 55.130 0.389 RESID 3 (M): CB 31.326 31.326 33.788 -2.462 RESID 5 (A): HA 4.331 4.331 4.432 -0.101 RESID 5 (A): CA 52.790 52.790 52.455 0.335 RESID 5 (A): CB 18.994 18.994 19.548 -0.554 RESID 6 (S): N 114.306 114.306 117.904 -3.598 RESID 6 (S): HA 4.396 4.396 4.312 0.084 RESID 6 (S): C 174.599 174.599 174.507 0.092 RESID 6 (S): CA 58.426 58.426 58.304 0.122 RESID 6 (S): CB 63.600 63.600 62.856 0.744 RESID 6 (S): H 8.188 8.188 8.591 -0.403 RESID 7 (R): N 122.597 122.597 128.982 -6.385 RESID 7 (R): C 173.973 173.973 175.163 -1.190 RESID 7 (R): CA 55.973 55.973 55.281 0.693 RESID 7 (R): CB 30.636 30.636 30.290 0.346 RESID 7 (R): H 8.174 8.174 8.161 0.013 RESID 8 (R): N 122.661 122.661 124.627 -1.966 RESID 8 (R): HA 4.345 4.345 4.590 -0.245 RESID 8 (R): C 176.078 176.078 176.507 -0.429 RESID 8 (R): CA 55.944 55.944 55.384 0.560 RESID 8 (R): CB 30.600 30.600 30.943 -0.343 RESID 8 (R): H 8.310 8.310 8.330 -0.020 RESID 9 (V): N 120.364 120.364 120.103 0.261 RESID 9 (V): HA 4.143 4.143 3.913 0.230 RESID 9 (V): C 176.228 176.228 176.545 -0.317 RESID 9 (V): CA 61.926 61.926 63.065 -1.139 RESID 9 (V): CB 32.884 32.884 32.060 0.824 RESID 9 (V): H 8.044 8.044 8.683 -0.639 RESID 10 (G): N 112.431 112.431 107.006 5.425 RESID 10 (G): C 173.297 173.297 172.666 0.631 RESID 10 (G): CA 44.861 44.861 44.710 0.151 RESID 10 (G): H 8.359 8.359 7.754 0.605 RESID 11 (L): N 122.163 122.163 121.941 0.222 RESID 11 (L): HA 4.020 4.020 4.632 -0.612 RESID 11 (L): C 175.329 175.329 175.346 -0.017 RESID 11 (L): CA 54.681 54.681 53.431 1.250 RESID 11 (L): CB 41.985 41.985 44.151 -2.166 RESID 11 (L): H 7.791 7.791 8.256 -0.465 RESID 12 (S): N 113.571 113.571 114.439 -0.868 RESID 12 (S): HA 5.008 5.008 5.126 -0.118 RESID 12 (S): C 172.984 172.984 173.557 -0.573 RESID 12 (S): CA 56.015 56.015 57.159 -1.144 RESID 12 (S): CB 65.417 65.417 65.251 0.166 RESID 12 (S): H 7.370 7.370 8.092 -0.722 RESID 13 (C): N 123.033 123.033 124.433 -1.400 RESID 13 (C): HA 4.436 4.436 4.786 -0.350 RESID 13 (C): C 177.379 177.379 176.679 0.700 RESID 13 (C): CA 59.612 59.612 58.977 0.635 RESID 13 (C): CB 31.140 31.140 27.072 4.068 RESID 13 (C): H 8.847 8.847 8.656 0.191 RESID 14 (A): N 133.515 133.515 132.370 1.145 RESID 14 (A): HA 4.166 4.166 4.254 -0.088 RESID 14 (A): C 177.542 177.542 175.706 1.836 RESID 14 (A): CA 55.009 55.009 52.852 2.157 RESID 14 (A): CB 18.984 18.984 17.004 1.980 RESID 14 (A): H 9.562 9.562 8.336 1.226 RESID 15 (N): N 116.510 116.510 117.612 -1.102 RESID 15 (N): HA 4.982 4.982 4.823 0.159 RESID 15 (N): C 174.972 174.972 175.556 -0.584 RESID 15 (N): CA 55.785 55.785 54.901 0.884 RESID 15 (N): CB 40.025 40.025 38.995 1.030 RESID 15 (N): H 9.082 9.082 8.062 1.020 RESID 16 (C): N 118.086 118.086 119.455 -1.369 RESID 16 (C): HA 4.915 4.915 4.605 0.310 RESID 16 (C): C 176.148 176.148 175.325 0.823 RESID 16 (C): CA 59.148 59.148 57.975 1.173 RESID 16 (C): CB 33.675 33.675 29.114 4.561 RESID 16 (C): H 8.754 8.754 7.817 0.937 RESID 17 (Q): N 115.957 115.957 116.349 -0.392 RESID 17 (Q): HA 4.283 4.283 4.092 0.191 RESID 17 (Q): C 175.056 175.056 175.091 -0.035 RESID 17 (Q): CA 58.268 58.268 56.791 1.477 RESID 17 (Q): CB 25.963 25.963 26.362 -0.399 RESID 17 (Q): H 8.154 8.154 8.142 0.012 RESID 18 (T): N 116.736 116.736 113.830 2.906 RESID 18 (T): HA 4.572 4.572 4.346 0.226 RESID 18 (T): C 173.541 173.541 176.004 -2.463 RESID 18 (T): CA 63.333 63.333 62.478 0.855 RESID 18 (T): CB 68.470 68.470 70.009 -1.539 RESID 18 (T): H 8.570 8.570 7.391 1.179 RESID 19 (T): N 112.629 112.629 119.869 -7.240 RESID 19 (T): HA 5.110 5.110 4.870 0.240 RESID 19 (T): C 175.052 175.052 175.319 -0.267 RESID 19 (T): CA 61.201 61.201 62.416 -1.215 RESID 19 (T): CB 69.800 69.800 69.256 0.544 RESID 19 (T): H 8.210 8.210 8.507 -0.297 RESID 20 (T): N 117.956 117.956 117.566 0.390 RESID 20 (T): HA 4.806 4.806 4.469 0.337 RESID 20 (T): C 171.976 171.976 173.644 -1.668 RESID 20 (T): CA 60.247 60.247 62.684 -2.437 RESID 20 (T): CB 70.586 70.586 70.010 0.576 RESID 20 (T): H 8.289 8.289 7.575 0.714 RESID 21 (T): N 117.356 117.356 118.260 -0.904 RESID 21 (T): HA 4.473 4.473 4.447 0.026 RESID 21 (T): CA 60.102 60.102 60.733 -0.631 RESID 21 (T): CB 67.491 67.491 69.543 -2.052 RESID 21 (T): H 7.935 7.935 7.803 0.132 RESID 22 (T): HA 4.146 4.146 4.450 -0.304 RESID 22 (T): C 174.768 174.768 174.300 0.468 RESID 22 (T): CA 62.686 62.686 62.436 0.250 RESID 22 (T): CB 68.860 68.860 69.515 -0.655 RESID 23 (L): N 123.337 123.337 120.313 3.024 RESID 23 (L): HA 4.335 4.335 4.637 -0.302 RESID 23 (L): C 173.967 173.967 174.388 -0.421 RESID 23 (L): CA 55.281 55.281 53.658 1.623 RESID 23 (L): CB 44.591 44.591 45.456 -0.865 RESID 23 (L): H 6.977 6.977 7.673 -0.696 RESID 24 (W): N 124.656 124.656 121.409 3.247 RESID 24 (W): HA 4.634 4.634 5.194 -0.560 RESID 24 (W): C 176.694 176.694 176.301 0.393 RESID 24 (W): CA 57.089 57.089 55.875 1.214 RESID 24 (W): CB 29.782 29.782 30.569 -0.787 RESID 24 (W): H 8.410 8.410 8.411 -0.001 RESID 25 (R): N 124.317 124.317 122.684 1.633 RESID 25 (R): HA 4.659 4.659 4.785 -0.126 RESID 25 (R): C 175.388 175.388 175.616 -0.228 RESID 25 (R): CA 54.300 54.300 54.703 -0.404 RESID 25 (R): CB 32.756 32.756 32.100 0.656 RESID 25 (R): H 9.147 9.147 8.506 0.641 RESID 26 (R): N 119.065 119.065 118.439 0.626 RESID 26 (R): HA 5.375 5.375 5.121 0.254 RESID 26 (R): C 176.947 176.947 176.760 0.187 RESID 26 (R): CA 54.256 54.256 54.636 -0.381 RESID 26 (R): CB 33.981 33.981 31.135 2.846 RESID 26 (R): H 8.329 8.329 8.555 -0.226 RESID 27 (N): N 121.087 121.087 122.055 -0.968 RESID 27 (N): HA 4.854 4.854 4.890 -0.036 RESID 27 (N): C 177.469 177.469 176.862 0.607 RESID 27 (N): CA 50.644 50.644 51.797 -1.153 RESID 27 (N): CB 38.667 38.667 39.079 -0.412 RESID 27 (N): H 8.852 8.852 8.183 0.669 RESID 28 (A): N 121.634 121.634 121.639 -0.005 RESID 28 (A): HA 4.100 4.100 4.178 -0.078 RESID 28 (A): C 178.729 178.729 178.448 0.281 RESID 28 (A): CA 54.930 54.930 54.428 0.502 RESID 28 (A): CB 18.157 18.157 18.615 -0.458 RESID 28 (A): H 8.565 8.565 8.450 0.115 RESID 29 (E): N 115.497 115.497 117.474 -1.977 RESID 29 (E): HA 4.322 4.322 4.370 -0.048 RESID 29 (E): C 176.463 176.463 177.108 -0.645 RESID 29 (E): CA 56.619 56.619 55.679 0.940 RESID 29 (E): CB 29.211 29.211 29.547 -0.336 RESID 29 (E): H 7.670 7.670 8.129 -0.459 RESID 30 (G): N 107.426 107.426 107.559 -0.133 RESID 30 (G): C 174.292 174.292 174.596 -0.304 RESID 30 (G): CA 45.254 45.254 45.339 -0.085 RESID 30 (G): H 8.186 8.186 7.707 0.479 RESID 31 (E): N 122.429 122.429 120.871 1.558 RESID 31 (E): HA 4.624 4.624 4.666 -0.042 RESID 31 (E): C 174.006 174.006 174.730 -0.724 RESID 31 (E): CA 53.489 53.489 53.339 0.150 RESID 31 (E): CB 29.221 29.221 29.814 -0.593 RESID 31 (E): H 8.250 8.250 8.371 -0.121 RESID 32 (P): HA 5.010 5.010 4.915 0.095 RESID 32 (P): C 176.167 176.167 176.818 -0.651 RESID 32 (P): CA 62.722 62.722 62.754 -0.032 RESID 32 (P): CB 32.031 32.031 30.924 1.107 RESID 33 (V): N 114.800 114.800 120.391 -5.591 RESID 33 (V): HA 5.741 5.741 4.695 1.046 RESID 33 (V): C 174.756 174.756 175.505 -0.749 RESID 33 (V): CA 58.759 58.759 59.309 -0.550 RESID 33 (V): CB 36.799 36.799 33.452 3.348 RESID 33 (V): H 8.513 8.513 8.145 0.368 RESID 34 (C): N 121.864 121.864 118.602 3.262 RESID 34 (C): HA 4.225 4.225 4.231 -0.006 RESID 34 (C): C 174.890 174.890 176.655 -1.765 RESID 34 (C): CA 57.946 57.946 58.026 -0.080 RESID 34 (C): CB 31.054 31.054 28.231 2.823 RESID 34 (C): H 9.818 9.818 8.205 1.613 RESID 35 (N): N 118.528 118.528 121.225 -2.697 RESID 35 (N): HA 4.084 4.084 4.271 -0.187 RESID 35 (N): C 176.491 176.491 177.027 -0.536 RESID 35 (N): CA 57.609 57.609 56.576 1.033 RESID 35 (N): CB 39.471 39.471 38.333 1.138 RESID 35 (N): H 7.848 7.848 8.366 -0.518 RESID 36 (A): N 119.132 119.132 120.959 -1.827 RESID 36 (A): HA 4.138 4.138 4.155 -0.017 RESID 36 (A): C 181.983 181.983 179.864 2.119 RESID 36 (A): CA 55.564 55.564 55.029 0.535 RESID 36 (A): CB 18.382 18.382 18.232 0.150 RESID 36 (A): H 8.173 8.173 8.473 -0.300 RESID 37 (C): N 122.296 122.296 117.126 5.170 RESID 37 (C): HA 4.014 4.014 4.314 -0.300 RESID 37 (C): C 179.567 179.567 177.667 1.900 RESID 37 (C): CA 65.467 65.467 62.261 3.206 RESID 37 (C): CB 28.909 28.909 26.613 2.296 RESID 37 (C): H 9.277 9.277 7.789 1.488 RESID 38 (G): N 109.645 109.645 108.490 1.155 RESID 38 (G): C 176.325 176.325 175.817 0.508 RESID 38 (G): CA 47.455 47.455 46.765 0.690 RESID 38 (G): H 9.307 9.307 8.199 1.108 RESID 39 (L): N 123.534 123.534 123.561 -0.027 RESID 39 (L): HA 4.064 4.064 3.956 0.108 RESID 39 (L): C 178.462 178.462 178.042 0.420 RESID 39 (L): CA 57.752 57.752 57.524 0.228 RESID 39 (L): CB 41.782 41.782 42.166 -0.384 RESID 39 (L): H 8.744 8.744 8.259 0.485 RESID 40 (Y): N 119.827 119.827 119.117 0.710 RESID 40 (Y): HA 4.079 4.079 4.175 -0.096 RESID 40 (Y): C 178.192 178.192 177.829 0.363 RESID 40 (Y): CA 62.219 62.219 61.904 0.315 RESID 40 (Y): CB 39.741 39.741 38.675 1.066 RESID 40 (Y): H 7.838 7.838 7.901 -0.063 RESID 41 (M): N 117.089 117.089 119.020 -1.931 RESID 41 (M): HA 4.532 4.532 4.508 0.024 RESID 41 (M): C 179.203 179.203 178.265 0.938 RESID 41 (M): CA 57.683 57.683 58.463 -0.780 RESID 41 (M): CB 31.780 31.780 32.801 -1.021 RESID 41 (M): H 7.848 7.848 8.094 -0.246 RESID 42 (K): N 120.513 120.513 120.616 -0.103 RESID 42 (K): HA 4.021 4.021 4.122 -0.101 RESID 42 (K): C 177.902 177.902 178.001 -0.099 RESID 42 (K): CA 58.892 58.892 58.582 0.310 RESID 42 (K): CB 32.333 32.333 31.988 0.346 RESID 42 (K): H 7.795 7.795 7.769 0.026 RESID 43 (L): N 117.559 117.559 119.050 -1.491 RESID 43 (L): HA 4.030 4.030 3.962 0.068 RESID 43 (L): C 178.555 178.555 178.625 -0.070 RESID 43 (L): CA 56.779 56.779 56.920 -0.141 RESID 43 (L): CB 42.406 42.406 42.238 0.168 RESID 43 (L): H 7.780 7.780 7.619 0.161 RESID 44 (H): N 113.809 113.809 112.949 0.860 RESID 44 (H): HA 4.653 4.653 4.749 -0.096 RESID 44 (H): C 176.699 176.699 176.960 -0.261 RESID 44 (H): CA 56.739 56.739 56.346 0.393 RESID 44 (H): CB 31.966 31.966 31.430 0.536 RESID 44 (H): H 8.367 8.367 7.949 0.418 RESID 45 (G): N 108.589 108.589 109.459 -0.870 RESID 45 (G): C 172.853 172.853 173.875 -1.022 RESID 45 (G): CA 46.083 46.083 46.285 -0.202 RESID 45 (G): H 8.534 8.534 8.341 0.193 RESID 46 (V): N 112.990 112.990 119.032 -6.042 RESID 46 (V): HA 4.762 4.762 4.769 -0.007 RESID 46 (V): C 171.867 171.867 174.845 -2.978 RESID 46 (V): CA 57.556 57.556 58.554 -0.998 RESID 46 (V): CB 33.456 33.456 32.070 1.386 RESID 46 (V): H 7.365 7.365 7.442 -0.077 RESID 47 (P): HA 4.615 4.615 4.661 -0.046 RESID 47 (P): C 176.310 176.310 176.437 -0.127 RESID 47 (P): CA 61.715 61.715 61.469 0.246 RESID 47 (P): CB 32.124 32.124 33.013 -0.889 RESID 48 (R): N 123.227 123.227 119.707 3.520 RESID 48 (R): HA 3.134 3.134 3.397 -0.263 RESID 48 (R): C 174.677 174.677 174.300 0.377 RESID 48 (R): CA 54.500 54.500 53.850 0.650 RESID 48 (R): CB 32.836 32.836 29.962 2.874 RESID 48 (R): H 8.759 8.759 8.303 0.456 RESID 49 (P): HA 4.311 4.311 4.502 -0.191 RESID 49 (P): C 176.503 176.503 176.514 -0.011 RESID 49 (P): CA 62.433 62.433 62.444 -0.011 RESID 49 (P): CB 32.063 32.063 32.187 -0.124 RESID 50 (L): N 122.599 122.599 124.904 -2.305 RESID 50 (L): HA 4.279 4.279 4.093 0.186 RESID 50 (L): C 177.387 177.387 177.635 -0.248 RESID 50 (L): CA 54.535 54.535 56.837 -2.302 RESID 50 (L): CB 42.345 42.345 41.962 0.383 RESID 50 (L): H 8.282 8.282 8.873 -0.591 RESID 51 (A): N 123.340 123.340 119.509 3.831 RESID 51 (A): HA 4.246 4.246 4.311 -0.065 RESID 51 (A): C 177.611 177.611 176.766 0.845 RESID 51 (A): CA 52.471 52.471 51.741 0.730 RESID 51 (A): CB 18.978 18.978 19.335 -0.357 RESID 51 (A): H 8.202 8.202 7.837 0.365 RESID 52 (M): N 118.463 118.463 121.757 -3.294 RESID 52 (M): HA 4.414 4.414 4.387 0.027 RESID 52 (M): C 175.998 175.998 175.685 0.313 RESID 52 (M): CA 55.392 55.392 55.940 -0.548 RESID 52 (M): CB 32.700 32.700 32.679 0.021 RESID 52 (M): H 8.161 8.161 8.100 0.061 RESID 53 (R): N 122.298 122.298 123.790 -1.492 RESID 53 (R): HA 4.331 4.331 4.376 -0.045 RESID 53 (R): C 176.025 176.025 175.320 0.705 RESID 53 (R): CA 56.000 56.000 56.200 -0.200 RESID 53 (R): CB 30.547 30.547 31.318 -0.771 RESID 53 (R): H 8.234 8.234 8.721 -0.487 RESID 54 (K): N 123.180 123.180 121.527 1.653 RESID 54 (K): HA 4.294 4.294 3.966 0.328 RESID 54 (K): C 176.467 176.467 174.664 1.803 RESID 54 (K): CA 56.354 56.354 56.680 -0.326 RESID 54 (K): CB 32.904 32.904 30.668 2.236 RESID 54 (K): H 8.377 8.377 8.520 -0.143 RESID 55 (E): N 121.942 121.942 118.922 3.020 RESID 55 (E): HA 4.302 4.302 4.170 0.132 RESID 55 (E): C 176.868 176.868 176.026 0.842 RESID 55 (E): CA 56.580 56.580 56.812 -0.232 RESID 55 (E): CB 30.242 30.242 30.255 -0.013 RESID 55 (E): H 8.509 8.509 8.009 0.500 RESID 56 (G): N 109.694 109.694 113.151 -3.457 RESID 56 (G): C 174.144 174.144 174.689 -0.545 RESID 56 (G): CA 45.117 45.117 45.227 -0.110 RESID 56 (G): H 8.409 8.409 8.521 -0.112 RESID 57 (I): N 119.901 119.901 118.981 0.920 RESID 57 (I): HA 4.151 4.151 4.335 -0.184 RESID 57 (I): C 176.529 176.529 175.275 1.254 RESID 57 (I): CA 61.303 61.303 60.472 0.831 RESID 57 (I): CB 38.606 38.606 36.048 2.558 RESID 57 (I): H 8.025 8.025 7.648 0.377 RESID 58 (Q): N 124.003 124.003 124.459 -0.456 RESID 58 (Q): HA 4.411 4.411 4.339 0.072 RESID 58 (Q): C 176.143 176.143 176.311 -0.168 RESID 58 (Q): CA 55.731 55.731 55.924 -0.193 RESID 58 (Q): CB 29.258 29.258 30.037 -0.779 RESID 58 (Q): H 8.550 8.550 7.834 0.716 RESID 59 (T): N 115.836 115.836 116.381 -0.545 RESID 59 (T): HA 4.296 4.296 4.161 0.135 RESID 59 (T): C 174.411 174.411 175.536 -1.125 RESID 59 (T): CA 61.953 61.953 63.453 -1.500 RESID 59 (T): CB 69.586 69.586 69.044 0.542 RESID 59 (T): H 8.171 8.171 8.453 -0.282 RESID 60 (R): N 123.534 123.534 122.139 1.395 RESID 60 (R): HA 4.350 4.350 4.340 0.010 RESID 60 (R): C 176.071 176.071 175.186 0.885 RESID 60 (R): CA 55.927 55.927 55.495 0.431 RESID 60 (R): CB 30.731 30.731 29.880 0.851 RESID 60 (R): H 8.301 8.301 7.854 0.447 RESID 61 (K): N 121.266 121.266 126.440 -5.174 RESID 61 (K): HA 4.298 4.298 4.373 -0.075 RESID 61 (K): C 176.325 176.325 176.606 -0.281 RESID 61 (K): CA 56.296 56.296 54.802 1.494 RESID 61 (K): CB 32.917 32.917 33.013 -0.096 RESID 61 (K): H 8.146 8.146 8.117 0.029 RESID 62 (R): N 123.156 123.156 126.272 -3.116 RESID 62 (R): HA 4.328 4.328 4.171 0.157 RESID 62 (R): C 175.275 175.275 175.835 -0.560 RESID 62 (R): CA 56.082 56.082 56.749 -0.667 RESID 62 (R): CB 30.929 30.929 29.875 1.054 RESID 62 (R): H 8.391 8.391 8.705 -0.314 N HA C CA CB H RESID 5 (A): ----- -0.101 ----- 0.335 -0.554 ----- RESID 6 (S): -3.598 0.084 0.092 0.122 0.744 -0.403 RESID 7 (R): -6.385 ----- -1.190 0.693 0.346 0.013 RESID 8 (R): -1.966 -0.245 -0.429 0.560 -0.343 -0.020 RESID 9 (V): 0.261 0.230 -0.317 -1.139 0.824 -0.639 RESID 10 (G): 5.425 ----- 0.631 0.151 ----- 0.605 RESID 11 (L): 0.222 -0.612 -0.017 1.250 -2.166 -0.465 RESID 12 (S): -0.868 -0.118 -0.573 -1.144 0.166 -0.722 RESID 13 (C): -1.400 -0.350 0.700 0.635 4.068 0.191 RESID 14 (A): 1.145 -0.088 1.836 2.157 1.980 1.226 RESID 15 (N): -1.102 0.159 -0.584 0.884 1.030 1.020 RESID 16 (C): -1.369 0.310 0.823 1.173 4.561 0.937 RESID 17 (Q): -0.392 0.191 -0.035 1.477 -0.399 0.012 RESID 18 (T): 2.906 0.226 -2.463 0.855 -1.539 1.179 RESID 19 (T): -7.240 0.240 -0.267 -1.215 0.544 -0.297 RESID 20 (T): 0.390 0.337 -1.668 -2.437 0.576 0.714 RESID 21 (T): -0.904 0.026 ----- -0.631 -2.052 0.132 RESID 22 (T): ----- -0.304 0.468 0.250 -0.655 ----- RESID 23 (L): 3.024 -0.302 -0.421 1.623 -0.865 -0.696 RESID 24 (W): 3.247 -0.560 0.393 1.214 -0.787 -0.001 RESID 25 (R): 1.633 -0.126 -0.228 -0.404 0.656 0.641 RESID 26 (R): 0.626 0.254 0.187 -0.381 2.846 -0.226 RESID 27 (N): -0.968 -0.036 0.607 -1.153 -0.412 0.669 RESID 28 (A): -0.005 -0.078 0.281 0.502 -0.458 0.115 RESID 29 (E): -1.977 -0.048 -0.645 0.940 -0.336 -0.459 RESID 30 (G): -0.133 ----- -0.304 -0.085 ----- 0.479 RESID 31 (E): 1.558 -0.042 -0.724 0.150 -0.593 -0.121 RESID 32 (P): ----- 0.095 -0.651 -0.032 1.107 ----- RESID 33 (V): -5.591 1.046 -0.749 -0.550 3.348 0.368 RESID 34 (C): 3.262 -0.006 -1.765 -0.080 2.823 1.613 RESID 35 (N): -2.697 -0.187 -0.536 1.033 1.138 -0.518 RESID 36 (A): -1.827 -0.017 2.119 0.535 0.150 -0.300 RESID 37 (C): 5.170 -0.300 1.900 3.206 2.296 1.488 RESID 38 (G): 1.155 ----- 0.508 0.690 ----- 1.108 RESID 39 (L): -0.027 0.108 0.420 0.228 -0.384 0.485 RESID 40 (Y): 0.710 -0.096 0.363 0.315 1.066 -0.063 RESID 41 (M): -1.931 0.024 0.938 -0.780 -1.021 -0.246 RESID 42 (K): -0.103 -0.101 -0.099 0.310 0.346 0.026 RESID 43 (L): -1.491 0.068 -0.070 -0.141 0.168 0.161 RESID 44 (H): 0.860 -0.096 -0.261 0.393 0.536 0.418 RESID 45 (G): -0.870 ----- -1.022 -0.202 ----- 0.193 RESID 46 (V): -6.042 -0.007 -2.978 -0.998 1.386 -0.077 RESID 47 (P): ----- -0.046 -0.127 0.246 -0.889 ----- RESID 48 (R): 3.520 -0.263 0.377 0.650 2.874 0.456 RESID 49 (P): ----- -0.191 -0.011 -0.011 -0.124 ----- RESID 50 (L): -2.305 0.186 -0.248 -2.302 0.383 -0.591 RESID 51 (A): 3.831 -0.065 0.845 0.730 -0.357 0.365 RESID 52 (M): -3.294 0.027 0.313 -0.548 0.021 0.061 RESID 53 (R): -1.492 -0.045 0.705 -0.200 -0.771 -0.487 RESID 54 (K): 1.653 0.328 1.803 -0.326 2.236 -0.143 RESID 55 (E): 3.020 0.132 0.842 -0.232 -0.013 0.500 RESID 56 (G): -3.457 ----- -0.545 -0.110 ----- -0.112 RESID 57 (I): 0.920 -0.184 1.254 0.831 2.558 0.377 RESID 58 (Q): -0.456 0.072 -0.168 -0.193 -0.779 0.716 RESID 59 (T): -0.545 0.135 -1.125 -1.500 0.542 -0.282 RESID 60 (R): 1.395 0.010 0.885 0.431 0.851 0.447 RESID 61 (K): -5.174 -0.075 -0.281 1.494 -0.096 0.029 RESID 62 (R): -3.116 0.157 -0.560 -0.667 1.054 -0.314 DATA CS_STAT_INFO N RMS: 2.816 ppm Count: 53 Average Difference: 0.430 +/- 2.810 ppm DATA CS_STAT_INFO HA RMS: 0.260 ppm Count: 63 Average Difference: -0.018 +/- 0.262 ppm DATA CS_STAT_INFO C RMS: 0.965 ppm Count: 56 Average Difference: 0.032 +/- 0.973 ppm DATA CS_STAT_INFO CA RMS: 0.986 ppm Count: 59 Average Difference: -0.152 +/- 0.982 ppm DATA CS_STAT_INFO CB RMS: 1.548 ppm Count: 54 Average Difference: -0.466 +/- 1.490 ppm DATA CS_STAT_INFO HN RMS: 0.588 ppm Count: 53 Average Difference: -0.180 +/- 0.565 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (M): HA 4.446 4.446 4.781 -0.335 RESID 3 (M): CA 55.519 55.519 54.773 0.746 RESID 3 (M): CB 31.326 31.326 35.468 -4.141 RESID 5 (A): HA 4.331 4.331 4.625 -0.294 RESID 5 (A): CA 52.790 52.790 51.726 1.064 RESID 5 (A): CB 18.994 18.994 20.435 -1.441 RESID 6 (S): N 114.306 114.306 115.381 -1.075 RESID 6 (S): HA 4.396 4.396 4.474 -0.078 RESID 6 (S): C 174.599 174.599 174.903 -0.304 RESID 6 (S): CA 58.426 58.426 58.272 0.154 RESID 6 (S): CB 63.600 63.600 62.852 0.748 RESID 6 (S): H 8.188 8.188 8.475 -0.287 RESID 7 (R): N 122.597 122.597 127.392 -4.795 RESID 7 (R): C 173.973 173.973 175.510 -1.537 RESID 7 (R): CA 55.973 55.973 55.601 0.372 RESID 7 (R): CB 30.636 30.636 30.118 0.518 RESID 7 (R): H 8.174 8.174 8.637 -0.463 RESID 8 (R): N 122.661 122.661 116.645 6.016 RESID 8 (R): HA 4.345 4.345 4.052 0.293 RESID 8 (R): C 176.078 176.078 175.436 0.642 RESID 8 (R): CA 55.944 55.944 56.506 -0.562 RESID 8 (R): CB 30.600 30.600 28.267 2.333 RESID 8 (R): H 8.310 8.310 8.115 0.195 RESID 9 (V): N 120.364 120.364 119.266 1.098 RESID 9 (V): HA 4.143 4.143 4.084 0.059 RESID 9 (V): C 176.228 176.228 176.149 0.079 RESID 9 (V): CA 61.926 61.926 62.937 -1.011 RESID 9 (V): CB 32.884 32.884 30.347 2.537 RESID 9 (V): H 8.044 8.044 8.133 -0.089 RESID 10 (G): N 112.431 112.431 115.086 -2.655 RESID 10 (G): C 173.297 173.297 174.399 -1.102 RESID 10 (G): CA 44.861 44.861 45.250 -0.389 RESID 10 (G): H 8.359 8.359 7.976 0.383 RESID 11 (L): N 122.163 122.163 121.741 0.422 RESID 11 (L): HA 4.020 4.020 4.437 -0.417 RESID 11 (L): C 175.329 175.329 176.346 -1.017 RESID 11 (L): CA 54.681 54.681 53.529 1.152 RESID 11 (L): CB 41.985 41.985 42.758 -0.773 RESID 11 (L): H 7.791 7.791 8.020 -0.229 RESID 12 (S): N 113.571 113.571 114.966 -1.395 RESID 12 (S): HA 5.008 5.008 4.796 0.212 RESID 12 (S): C 172.984 172.984 173.060 -0.076 RESID 12 (S): CA 56.015 56.015 57.412 -1.397 RESID 12 (S): CB 65.417 65.417 65.155 0.262 RESID 12 (S): H 7.370 7.370 8.070 -0.700 RESID 13 (C): N 123.033 123.033 124.568 -1.535 RESID 13 (C): HA 4.436 4.436 4.773 -0.337 RESID 13 (C): C 177.379 177.379 176.679 0.700 RESID 13 (C): CA 59.612 59.612 59.013 0.599 RESID 13 (C): CB 31.140 31.140 26.548 4.592 RESID 13 (C): H 8.847 8.847 9.170 -0.323 RESID 14 (A): N 133.515 133.515 134.141 -0.626 RESID 14 (A): HA 4.166 4.166 4.302 -0.136 RESID 14 (A): C 177.542 177.542 176.014 1.528 RESID 14 (A): CA 55.009 55.009 52.850 2.159 RESID 14 (A): CB 18.984 18.984 17.279 1.705 RESID 14 (A): H 9.562 9.562 8.323 1.239 RESID 15 (N): N 116.510 116.510 117.434 -0.924 RESID 15 (N): HA 4.982 4.982 4.770 0.212 RESID 15 (N): C 174.972 174.972 175.657 -0.685 RESID 15 (N): CA 55.785 55.785 54.428 1.357 RESID 15 (N): CB 40.025 40.025 38.978 1.047 RESID 15 (N): H 9.082 9.082 7.964 1.118 RESID 16 (C): N 118.086 118.086 118.820 -0.734 RESID 16 (C): HA 4.915 4.915 4.516 0.399 RESID 16 (C): C 176.148 176.148 175.335 0.813 RESID 16 (C): CA 59.148 59.148 59.373 -0.225 RESID 16 (C): CB 33.675 33.675 28.714 4.961 RESID 16 (C): H 8.754 8.754 8.045 0.709 RESID 17 (Q): N 115.957 115.957 117.250 -1.293 RESID 17 (Q): HA 4.283 4.283 4.169 0.114 RESID 17 (Q): C 175.056 175.056 175.940 -0.884 RESID 17 (Q): CA 58.268 58.268 56.748 1.520 RESID 17 (Q): CB 25.963 25.963 26.282 -0.319 RESID 17 (Q): H 8.154 8.154 8.004 0.150 RESID 18 (T): N 116.736 116.736 113.192 3.544 RESID 18 (T): HA 4.572 4.572 4.095 0.477 RESID 18 (T): C 173.541 173.541 176.143 -2.602 RESID 18 (T): CA 63.333 63.333 64.808 -1.475 RESID 18 (T): CB 68.470 68.470 69.151 -0.681 RESID 18 (T): H 8.570 8.570 7.957 0.613 RESID 19 (T): N 112.629 112.629 111.103 1.526 RESID 19 (T): HA 5.110 5.110 4.116 0.994 RESID 19 (T): C 175.052 175.052 174.847 0.205 RESID 19 (T): CA 61.201 61.201 65.188 -3.987 RESID 19 (T): CB 69.800 69.800 66.866 2.934 RESID 19 (T): H 8.210 8.210 8.500 -0.290 RESID 20 (T): N 117.956 117.956 123.216 -5.260 RESID 20 (T): HA 4.806 4.806 4.242 0.564 RESID 20 (T): C 171.976 171.976 174.206 -2.230 RESID 20 (T): CA 60.247 60.247 64.388 -4.141 RESID 20 (T): CB 70.586 70.586 68.109 2.478 RESID 20 (T): H 8.289 8.289 8.024 0.265 RESID 21 (T): N 117.356 117.356 119.421 -2.065 RESID 21 (T): HA 4.473 4.473 4.555 -0.082 RESID 21 (T): CA 60.102 60.102 58.723 1.379 RESID 21 (T): CB 67.491 67.491 69.603 -2.112 RESID 21 (T): H 7.935 7.935 7.775 0.160 RESID 22 (T): HA 4.146 4.146 4.312 -0.166 RESID 22 (T): C 174.768 174.768 173.999 0.769 RESID 22 (T): CA 62.686 62.686 63.445 -0.759 RESID 22 (T): CB 68.860 68.860 69.112 -0.252 RESID 23 (L): N 123.337 123.337 120.917 2.420 RESID 23 (L): HA 4.335 4.335 4.622 -0.287 RESID 23 (L): C 173.967 173.967 173.912 0.055 RESID 23 (L): CA 55.281 55.281 54.251 1.030 RESID 23 (L): CB 44.591 44.591 44.478 0.113 RESID 23 (L): H 6.977 6.977 7.298 -0.321 RESID 24 (W): N 124.656 124.656 123.858 0.798 RESID 24 (W): HA 4.634 4.634 5.193 -0.559 RESID 24 (W): C 176.694 176.694 175.854 0.840 RESID 24 (W): CA 57.089 57.089 56.180 0.909 RESID 24 (W): CB 29.782 29.782 32.026 -2.244 RESID 24 (W): H 8.410 8.410 8.195 0.215 RESID 25 (R): N 124.317 124.317 118.581 5.736 RESID 25 (R): HA 4.659 4.659 4.904 -0.245 RESID 25 (R): C 175.388 175.388 174.604 0.784 RESID 25 (R): CA 54.300 54.300 53.861 0.439 RESID 25 (R): CB 32.756 32.756 34.245 -1.490 RESID 25 (R): H 9.147 9.147 9.220 -0.073 RESID 26 (R): N 119.065 119.065 119.916 -0.851 RESID 26 (R): HA 5.375 5.375 5.052 0.323 RESID 26 (R): C 176.947 176.947 176.246 0.701 RESID 26 (R): CA 54.256 54.256 53.995 0.261 RESID 26 (R): CB 33.981 33.981 30.454 3.526 RESID 26 (R): H 8.329 8.329 8.551 -0.222 RESID 27 (N): N 121.087 121.087 122.112 -1.025 RESID 27 (N): HA 4.854 4.854 4.730 0.124 RESID 27 (N): C 177.469 177.469 176.252 1.217 RESID 27 (N): CA 50.644 50.644 52.851 -2.207 RESID 27 (N): CB 38.667 38.667 39.472 -0.805 RESID 27 (N): H 8.852 8.852 7.913 0.939 RESID 28 (A): N 121.634 121.634 120.405 1.229 RESID 28 (A): HA 4.100 4.100 4.007 0.093 RESID 28 (A): C 178.729 178.729 179.757 -1.028 RESID 28 (A): CA 54.930 54.930 55.051 -0.121 RESID 28 (A): CB 18.157 18.157 18.572 -0.415 RESID 28 (A): H 8.565 8.565 8.617 -0.052 RESID 29 (E): N 115.497 115.497 118.477 -2.980 RESID 29 (E): HA 4.322 4.322 4.151 0.171 RESID 29 (E): C 176.463 176.463 177.240 -0.777 RESID 29 (E): CA 56.619 56.619 57.497 -0.878 RESID 29 (E): CB 29.211 29.211 30.146 -0.935 RESID 29 (E): H 7.670 7.670 8.490 -0.820 RESID 30 (G): N 107.426 107.426 104.412 3.014 RESID 30 (G): C 174.292 174.292 173.538 0.754 RESID 30 (G): CA 45.254 45.254 44.889 0.365 RESID 30 (G): H 8.186 8.186 8.491 -0.305 RESID 31 (E): N 122.429 122.429 120.485 1.944 RESID 31 (E): HA 4.624 4.624 4.528 0.096 RESID 31 (E): C 174.006 174.006 174.946 -0.940 RESID 31 (E): CA 53.489 53.489 53.816 -0.327 RESID 31 (E): CB 29.221 29.221 29.297 -0.076 RESID 31 (E): H 8.250 8.250 7.975 0.275 RESID 32 (P): HA 5.010 5.010 4.944 0.066 RESID 32 (P): C 176.167 176.167 176.888 -0.721 RESID 32 (P): CA 62.722 62.722 62.657 0.065 RESID 32 (P): CB 32.031 32.031 30.632 1.399 RESID 33 (V): N 114.800 114.800 119.205 -4.405 RESID 33 (V): HA 5.741 5.741 4.777 0.964 RESID 33 (V): C 174.756 174.756 175.764 -1.008 RESID 33 (V): CA 58.759 58.759 59.488 -0.729 RESID 33 (V): CB 36.799 36.799 34.345 2.454 RESID 33 (V): H 8.513 8.513 7.999 0.514 RESID 34 (C): N 121.864 121.864 119.040 2.824 RESID 34 (C): HA 4.225 4.225 4.386 -0.161 RESID 34 (C): C 174.890 174.890 176.604 -1.714 RESID 34 (C): CA 57.946 57.946 58.425 -0.479 RESID 34 (C): CB 31.054 31.054 28.024 3.030 RESID 34 (C): H 9.818 9.818 8.481 1.337 RESID 35 (N): N 118.528 118.528 121.104 -2.576 RESID 35 (N): HA 4.084 4.084 4.299 -0.215 RESID 35 (N): C 176.491 176.491 177.137 -0.646 RESID 35 (N): CA 57.609 57.609 56.640 0.969 RESID 35 (N): CB 39.471 39.471 38.269 1.202 RESID 35 (N): H 7.848 7.848 8.284 -0.436 RESID 36 (A): N 119.132 119.132 120.389 -1.257 RESID 36 (A): HA 4.138 4.138 4.191 -0.053 RESID 36 (A): C 181.983 181.983 180.129 1.854 RESID 36 (A): CA 55.564 55.564 54.747 0.817 RESID 36 (A): CB 18.382 18.382 18.299 0.083 RESID 36 (A): H 8.173 8.173 8.580 -0.407 RESID 37 (C): N 122.296 122.296 117.345 4.951 RESID 37 (C): HA 4.014 4.014 4.427 -0.413 RESID 37 (C): C 179.567 179.567 177.504 2.063 RESID 37 (C): CA 65.467 65.467 62.166 3.301 RESID 37 (C): CB 28.909 28.909 27.034 1.875 RESID 37 (C): H 9.277 9.277 7.735 1.542 RESID 38 (G): N 109.645 109.645 108.847 0.798 RESID 38 (G): C 176.325 176.325 175.957 0.368 RESID 38 (G): CA 47.455 47.455 46.926 0.529 RESID 38 (G): H 9.307 9.307 8.179 1.128 RESID 39 (L): N 123.534 123.534 122.355 1.179 RESID 39 (L): HA 4.064 4.064 4.000 0.064 RESID 39 (L): C 178.462 178.462 177.774 0.688 RESID 39 (L): CA 57.752 57.752 57.352 0.400 RESID 39 (L): CB 41.782 41.782 42.158 -0.376 RESID 39 (L): H 8.744 8.744 8.207 0.537 RESID 40 (Y): N 119.827 119.827 119.032 0.795 RESID 40 (Y): HA 4.079 4.079 4.186 -0.107 RESID 40 (Y): C 178.192 178.192 177.686 0.506 RESID 40 (Y): CA 62.219 62.219 61.860 0.359 RESID 40 (Y): CB 39.741 39.741 38.623 1.118 RESID 40 (Y): H 7.838 7.838 7.479 0.359 RESID 41 (M): N 117.089 117.089 116.964 0.125 RESID 41 (M): HA 4.532 4.532 4.486 0.046 RESID 41 (M): C 179.203 179.203 178.047 1.156 RESID 41 (M): CA 57.683 57.683 58.249 -0.566 RESID 41 (M): CB 31.780 31.780 32.759 -0.979 RESID 41 (M): H 7.848 7.848 7.775 0.073 RESID 42 (K): N 120.513 120.513 120.683 -0.170 RESID 42 (K): HA 4.021 4.021 4.125 -0.104 RESID 42 (K): C 177.902 177.902 178.028 -0.126 RESID 42 (K): CA 58.892 58.892 58.546 0.346 RESID 42 (K): CB 32.333 32.333 32.004 0.329 RESID 42 (K): H 7.795 7.795 7.521 0.274 RESID 43 (L): N 117.559 117.559 118.730 -1.171 RESID 43 (L): HA 4.030 4.030 3.979 0.051 RESID 43 (L): C 178.555 178.555 178.534 0.021 RESID 43 (L): CA 56.779 56.779 56.830 -0.051 RESID 43 (L): CB 42.406 42.406 42.418 -0.012 RESID 43 (L): H 7.780 7.780 7.615 0.165 RESID 44 (H): N 113.809 113.809 112.779 1.030 RESID 44 (H): HA 4.653 4.653 4.679 -0.026 RESID 44 (H): C 176.699 176.699 175.748 0.951 RESID 44 (H): CA 56.739 56.739 56.681 0.058 RESID 44 (H): CB 31.966 31.966 31.987 -0.021 RESID 44 (H): H 8.367 8.367 8.019 0.348 RESID 45 (G): N 108.589 108.589 108.620 -0.031 RESID 45 (G): C 172.853 172.853 173.782 -0.929 RESID 45 (G): CA 46.083 46.083 45.711 0.372 RESID 45 (G): H 8.534 8.534 8.074 0.460 RESID 46 (V): N 112.990 112.990 117.730 -4.740 RESID 46 (V): HA 4.762 4.762 4.778 -0.016 RESID 46 (V): C 171.867 171.867 174.505 -2.638 RESID 46 (V): CA 57.556 57.556 58.194 -0.638 RESID 46 (V): CB 33.456 33.456 32.176 1.280 RESID 46 (V): H 7.365 7.365 7.701 -0.336 RESID 47 (P): HA 4.615 4.615 4.620 -0.005 RESID 47 (P): C 176.310 176.310 176.155 0.155 RESID 47 (P): CA 61.715 61.715 62.036 -0.321 RESID 47 (P): CB 32.124 32.124 32.422 -0.298 RESID 48 (R): N 123.227 123.227 120.969 2.258 RESID 48 (R): HA 3.134 3.134 3.303 -0.169 RESID 48 (R): C 174.677 174.677 174.236 0.441 RESID 48 (R): CA 54.500 54.500 53.996 0.504 RESID 48 (R): CB 32.836 32.836 29.703 3.133 RESID 48 (R): H 8.759 8.759 8.341 0.418 RESID 49 (P): HA 4.311 4.311 4.483 -0.172 RESID 49 (P): C 176.503 176.503 176.842 -0.339 RESID 49 (P): CA 62.433 62.433 62.744 -0.311 RESID 49 (P): CB 32.063 32.063 32.168 -0.105 RESID 50 (L): N 122.599 122.599 123.155 -0.556 RESID 50 (L): HA 4.279 4.279 4.481 -0.202 RESID 50 (L): C 177.387 177.387 177.436 -0.049 RESID 50 (L): CA 54.535 54.535 55.417 -0.882 RESID 50 (L): CB 42.345 42.345 42.206 0.139 RESID 50 (L): H 8.282 8.282 8.274 0.008 RESID 51 (A): N 123.340 123.340 121.227 2.113 RESID 51 (A): HA 4.246 4.246 4.565 -0.319 RESID 51 (A): C 177.611 177.611 175.343 2.268 RESID 51 (A): CA 52.471 52.471 51.865 0.606 RESID 51 (A): CB 18.978 18.978 20.262 -1.284 RESID 51 (A): H 8.202 8.202 7.489 0.713 RESID 52 (M): N 118.463 118.463 119.812 -1.349 RESID 52 (M): HA 4.414 4.414 5.050 -0.636 RESID 52 (M): C 175.998 175.998 175.207 0.791 RESID 52 (M): CA 55.392 55.392 55.903 -0.511 RESID 52 (M): CB 32.700 32.700 32.917 -0.217 RESID 52 (M): H 8.161 8.161 8.348 -0.187 RESID 53 (R): N 122.298 122.298 120.934 1.364 RESID 53 (R): HA 4.331 4.331 4.573 -0.242 RESID 53 (R): C 176.025 176.025 175.879 0.146 RESID 53 (R): CA 56.000 56.000 56.563 -0.563 RESID 53 (R): CB 30.547 30.547 32.426 -1.879 RESID 53 (R): H 8.234 8.234 8.498 -0.264 RESID 54 (K): N 123.180 123.180 121.435 1.745 RESID 54 (K): HA 4.294 4.294 4.549 -0.255 RESID 54 (K): C 176.467 176.467 175.133 1.334 RESID 54 (K): CA 56.354 56.354 55.992 0.362 RESID 54 (K): CB 32.904 32.904 33.079 -0.175 RESID 54 (K): H 8.377 8.377 7.859 0.518 RESID 55 (E): N 121.942 121.942 119.916 2.026 RESID 55 (E): HA 4.302 4.302 4.327 -0.025 RESID 55 (E): C 176.868 176.868 177.156 -0.288 RESID 55 (E): CA 56.580 56.580 56.149 0.431 RESID 55 (E): CB 30.242 30.242 28.455 1.787 RESID 55 (E): H 8.509 8.509 8.329 0.180 RESID 56 (G): N 109.694 109.694 112.909 -3.215 RESID 56 (G): C 174.144 174.144 174.241 -0.097 RESID 56 (G): CA 45.117 45.117 46.410 -1.292 RESID 56 (G): H 8.409 8.409 8.490 -0.081 RESID 57 (I): N 119.901 119.901 119.207 0.694 RESID 57 (I): HA 4.151 4.151 4.282 -0.131 RESID 57 (I): C 176.529 176.529 176.217 0.312 RESID 57 (I): CA 61.303 61.303 60.552 0.751 RESID 57 (I): CB 38.606 38.606 39.757 -1.151 RESID 57 (I): H 8.025 8.025 7.514 0.511 RESID 58 (Q): N 124.003 124.003 127.839 -3.836 RESID 58 (Q): HA 4.411 4.411 4.260 0.151 RESID 58 (Q): C 176.143 176.143 175.097 1.046 RESID 58 (Q): CA 55.731 55.731 56.806 -1.075 RESID 58 (Q): CB 29.258 29.258 28.979 0.279 RESID 58 (Q): H 8.550 8.550 8.719 -0.169 RESID 59 (T): N 115.836 115.836 114.448 1.388 RESID 59 (T): HA 4.296 4.296 4.117 0.179 RESID 59 (T): C 174.411 174.411 173.730 0.681 RESID 59 (T): CA 61.953 61.953 62.709 -0.756 RESID 59 (T): CB 69.586 69.586 67.992 1.594 RESID 59 (T): H 8.171 8.171 8.052 0.119 RESID 60 (R): N 123.534 123.534 125.887 -2.353 RESID 60 (R): HA 4.350 4.350 4.347 0.003 RESID 60 (R): C 176.071 176.071 175.890 0.181 RESID 60 (R): CA 55.927 55.927 56.054 -0.127 RESID 60 (R): CB 30.731 30.731 30.447 0.284 RESID 60 (R): H 8.301 8.301 8.420 -0.119 RESID 61 (K): N 121.266 121.266 126.221 -4.955 RESID 61 (K): HA 4.298 4.298 4.202 0.096 RESID 61 (K): C 176.325 176.325 177.129 -0.804 RESID 61 (K): CA 56.296 56.296 56.586 -0.290 RESID 61 (K): CB 32.917 32.917 32.876 0.041 RESID 61 (K): H 8.146 8.146 8.520 -0.374 RESID 62 (R): N 123.156 123.156 124.892 -1.736 RESID 62 (R): HA 4.328 4.328 4.397 -0.069 RESID 62 (R): C 175.275 175.275 175.713 -0.438 RESID 62 (R): CA 56.082 56.082 56.043 0.039 RESID 62 (R): CB 30.929 30.929 28.367 2.562 RESID 62 (R): H 8.391 8.391 8.692 -0.301 N HA C CA CB H RESID 5 (A): ----- -0.294 ----- 1.064 -1.441 ----- RESID 6 (S): -1.075 -0.078 -0.304 0.154 0.748 -0.287 RESID 7 (R): -4.795 ----- -1.537 0.372 0.518 -0.463 RESID 8 (R): 6.016 0.293 0.642 -0.562 2.333 0.195 RESID 9 (V): 1.098 0.059 0.079 -1.011 2.537 -0.089 RESID 10 (G): -2.655 ----- -1.102 -0.389 ----- 0.383 RESID 11 (L): 0.422 -0.417 -1.017 1.152 -0.773 -0.229 RESID 12 (S): -1.395 0.212 -0.076 -1.397 0.262 -0.700 RESID 13 (C): -1.535 -0.337 0.700 0.599 4.592 -0.323 RESID 14 (A): -0.626 -0.136 1.528 2.159 1.705 1.239 RESID 15 (N): -0.924 0.212 -0.685 1.357 1.047 1.118 RESID 16 (C): -0.734 0.399 0.813 -0.225 4.961 0.709 RESID 17 (Q): -1.293 0.114 -0.884 1.520 -0.319 0.150 RESID 18 (T): 3.544 0.477 -2.602 -1.475 -0.681 0.613 RESID 19 (T): 1.526 0.994 0.205 -3.987 2.934 -0.290 RESID 20 (T): -5.260 0.564 -2.230 -4.141 2.478 0.265 RESID 21 (T): -2.065 -0.082 ----- 1.379 -2.112 0.160 RESID 22 (T): ----- -0.166 0.769 -0.759 -0.252 ----- RESID 23 (L): 2.420 -0.287 0.055 1.030 0.113 -0.321 RESID 24 (W): 0.798 -0.559 0.840 0.909 -2.244 0.215 RESID 25 (R): 5.736 -0.245 0.784 0.439 -1.490 -0.073 RESID 26 (R): -0.851 0.323 0.701 0.261 3.526 -0.222 RESID 27 (N): -1.025 0.124 1.217 -2.207 -0.805 0.939 RESID 28 (A): 1.229 0.093 -1.028 -0.121 -0.415 -0.052 RESID 29 (E): -2.980 0.171 -0.777 -0.878 -0.935 -0.820 RESID 30 (G): 3.014 ----- 0.754 0.365 ----- -0.305 RESID 31 (E): 1.944 0.096 -0.940 -0.327 -0.076 0.275 RESID 32 (P): ----- 0.066 -0.721 0.065 1.399 ----- RESID 33 (V): -4.405 0.964 -1.008 -0.729 2.454 0.514 RESID 34 (C): 2.824 -0.161 -1.714 -0.479 3.030 1.337 RESID 35 (N): -2.576 -0.215 -0.646 0.969 1.202 -0.436 RESID 36 (A): -1.257 -0.053 1.854 0.817 0.083 -0.407 RESID 37 (C): 4.951 -0.413 2.063 3.301 1.875 1.542 RESID 38 (G): 0.798 ----- 0.368 0.529 ----- 1.128 RESID 39 (L): 1.179 0.064 0.688 0.400 -0.376 0.537 RESID 40 (Y): 0.795 -0.107 0.506 0.359 1.118 0.359 RESID 41 (M): 0.125 0.046 1.156 -0.566 -0.979 0.073 RESID 42 (K): -0.170 -0.104 -0.126 0.346 0.329 0.274 RESID 43 (L): -1.171 0.051 0.021 -0.051 -0.012 0.165 RESID 44 (H): 1.030 -0.026 0.951 0.058 -0.021 0.348 RESID 45 (G): -0.031 ----- -0.929 0.372 ----- 0.460 RESID 46 (V): -4.740 -0.016 -2.638 -0.638 1.280 -0.336 RESID 47 (P): ----- -0.005 0.155 -0.321 -0.298 ----- RESID 48 (R): 2.258 -0.169 0.441 0.504 3.133 0.418 RESID 49 (P): ----- -0.172 -0.339 -0.311 -0.105 ----- RESID 50 (L): -0.556 -0.202 -0.049 -0.882 0.139 0.008 RESID 51 (A): 2.113 -0.319 2.268 0.606 -1.284 0.713 RESID 52 (M): -1.349 -0.636 0.791 -0.511 -0.217 -0.187 RESID 53 (R): 1.364 -0.242 0.146 -0.563 -1.879 -0.264 RESID 54 (K): 1.745 -0.255 1.334 0.362 -0.175 0.518 RESID 55 (E): 2.026 -0.025 -0.288 0.431 1.787 0.180 RESID 56 (G): -3.215 ----- -0.097 -1.292 ----- -0.081 RESID 57 (I): 0.694 -0.131 0.312 0.751 -1.151 0.511 RESID 58 (Q): -3.836 0.151 1.046 -1.075 0.279 -0.169 RESID 59 (T): 1.388 0.179 0.681 -0.756 1.594 0.119 RESID 60 (R): -2.353 0.003 0.181 -0.127 0.284 -0.119 RESID 61 (K): -4.955 0.096 -0.804 -0.290 0.041 -0.374 RESID 62 (R): -1.736 -0.069 -0.438 0.039 2.562 -0.301 DATA CS_STAT_INFO N RMS: 2.594 ppm Count: 53 Average Difference: 0.161 +/- 2.614 ppm DATA CS_STAT_INFO HA RMS: 0.303 ppm Count: 63 Average Difference: -0.008 +/- 0.306 ppm DATA CS_STAT_INFO C RMS: 1.058 ppm Count: 56 Average Difference: -0.019 +/- 1.068 ppm DATA CS_STAT_INFO CA RMS: 1.186 ppm Count: 59 Average Difference: 0.045 +/- 1.195 ppm DATA CS_STAT_INFO CB RMS: 1.819 ppm Count: 54 Average Difference: -0.522 +/- 1.759 ppm DATA CS_STAT_INFO HN RMS: 0.543 ppm Count: 53 Average Difference: -0.163 +/- 0.523 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (M): HA 4.446 4.446 4.518 -0.072 RESID 3 (M): CA 55.519 55.519 54.728 0.791 RESID 3 (M): CB 31.326 31.326 30.593 0.733 RESID 5 (A): HA 4.331 4.331 4.378 -0.047 RESID 5 (A): CA 52.790 52.790 52.823 -0.033 RESID 5 (A): CB 18.994 18.994 17.681 1.313 RESID 6 (S): N 114.306 114.306 119.361 -5.055 RESID 6 (S): HA 4.396 4.396 4.507 -0.111 RESID 6 (S): C 174.599 174.599 173.834 0.765 RESID 6 (S): CA 58.426 58.426 57.789 0.636 RESID 6 (S): CB 63.600 63.600 64.884 -1.284 RESID 6 (S): H 8.188 8.188 8.114 0.074 RESID 7 (R): N 122.597 122.597 124.028 -1.431 RESID 7 (R): C 173.973 173.973 175.770 -1.797 RESID 7 (R): CA 55.973 55.973 55.193 0.780 RESID 7 (R): CB 30.636 30.636 28.999 1.637 RESID 7 (R): H 8.174 8.174 8.714 -0.540 RESID 8 (R): N 122.661 122.661 124.586 -1.925 RESID 8 (R): HA 4.345 4.345 4.242 0.103 RESID 8 (R): C 176.078 176.078 176.361 -0.283 RESID 8 (R): CA 55.944 55.944 56.090 -0.146 RESID 8 (R): CB 30.600 30.600 30.766 -0.166 RESID 8 (R): H 8.310 8.310 8.166 0.144 RESID 9 (V): N 120.364 120.364 126.234 -5.870 RESID 9 (V): HA 4.143 4.143 4.052 0.091 RESID 9 (V): C 176.228 176.228 176.617 -0.389 RESID 9 (V): CA 61.926 61.926 62.657 -0.731 RESID 9 (V): CB 32.884 32.884 31.664 1.220 RESID 9 (V): H 8.044 8.044 8.352 -0.308 RESID 10 (G): N 112.431 112.431 116.370 -3.939 RESID 10 (G): C 173.297 173.297 173.168 0.129 RESID 10 (G): CA 44.861 44.861 44.660 0.201 RESID 10 (G): H 8.359 8.359 8.525 -0.166 RESID 11 (L): N 122.163 122.163 120.559 1.604 RESID 11 (L): HA 4.020 4.020 3.797 0.223 RESID 11 (L): C 175.329 175.329 174.821 0.508 RESID 11 (L): CA 54.681 54.681 55.000 -0.319 RESID 11 (L): CB 41.985 41.985 41.345 0.640 RESID 11 (L): H 7.791 7.791 7.650 0.141 RESID 12 (S): N 113.571 113.571 112.585 0.986 RESID 12 (S): HA 5.008 5.008 4.819 0.189 RESID 12 (S): C 172.984 172.984 173.287 -0.303 RESID 12 (S): CA 56.015 56.015 57.132 -1.117 RESID 12 (S): CB 65.417 65.417 66.073 -0.656 RESID 12 (S): H 7.370 7.370 7.728 -0.358 RESID 13 (C): N 123.033 123.033 124.048 -1.015 RESID 13 (C): HA 4.436 4.436 4.714 -0.278 RESID 13 (C): C 177.379 177.379 176.721 0.658 RESID 13 (C): CA 59.612 59.612 59.231 0.381 RESID 13 (C): CB 31.140 31.140 26.755 4.385 RESID 13 (C): H 8.847 8.847 8.824 0.023 RESID 14 (A): N 133.515 133.515 132.633 0.882 RESID 14 (A): HA 4.166 4.166 4.025 0.141 RESID 14 (A): C 177.542 177.542 177.827 -0.285 RESID 14 (A): CA 55.009 55.009 54.609 0.400 RESID 14 (A): CB 18.984 18.984 18.765 0.219 RESID 14 (A): H 9.562 9.562 8.794 0.768 RESID 15 (N): N 116.510 116.510 115.127 1.383 RESID 15 (N): HA 4.982 4.982 4.845 0.137 RESID 15 (N): C 174.972 174.972 176.249 -1.277 RESID 15 (N): CA 55.785 55.785 54.598 1.187 RESID 15 (N): CB 40.025 40.025 40.294 -0.269 RESID 15 (N): H 9.082 9.082 8.039 1.043 RESID 16 (C): N 118.086 118.086 116.471 1.615 RESID 16 (C): HA 4.915 4.915 4.706 0.209 RESID 16 (C): C 176.148 176.148 175.232 0.916 RESID 16 (C): CA 59.148 59.148 57.831 1.317 RESID 16 (C): CB 33.675 33.675 28.527 5.148 RESID 16 (C): H 8.754 8.754 7.793 0.961 RESID 17 (Q): N 115.957 115.957 116.027 -0.070 RESID 17 (Q): HA 4.283 4.283 4.019 0.264 RESID 17 (Q): C 175.056 175.056 174.890 0.166 RESID 17 (Q): CA 58.268 58.268 57.100 1.167 RESID 17 (Q): CB 25.963 25.963 25.746 0.217 RESID 17 (Q): H 8.154 8.154 8.427 -0.273 RESID 18 (T): N 116.736 116.736 113.824 2.912 RESID 18 (T): HA 4.572 4.572 4.477 0.095 RESID 18 (T): C 173.541 173.541 175.249 -1.708 RESID 18 (T): CA 63.333 63.333 61.348 1.985 RESID 18 (T): CB 68.470 68.470 70.270 -1.800 RESID 18 (T): H 8.570 8.570 7.568 1.002 RESID 19 (T): N 112.629 112.629 118.367 -5.738 RESID 19 (T): HA 5.110 5.110 4.835 0.275 RESID 19 (T): C 175.052 175.052 175.182 -0.130 RESID 19 (T): CA 61.201 61.201 62.186 -0.985 RESID 19 (T): CB 69.800 69.800 69.387 0.413 RESID 19 (T): H 8.210 8.210 8.622 -0.412 RESID 20 (T): N 117.956 117.956 117.063 0.893 RESID 20 (T): HA 4.806 4.806 4.483 0.323 RESID 20 (T): C 171.976 171.976 173.915 -1.939 RESID 20 (T): CA 60.247 60.247 61.614 -1.367 RESID 20 (T): CB 70.586 70.586 68.609 1.978 RESID 20 (T): H 8.289 8.289 7.675 0.614 RESID 21 (T): N 117.356 117.356 119.505 -2.149 RESID 21 (T): HA 4.473 4.473 4.448 0.025 RESID 21 (T): CA 60.102 60.102 59.733 0.369 RESID 21 (T): CB 67.491 67.491 71.449 -3.958 RESID 21 (T): H 7.935 7.935 7.800 0.135 RESID 22 (T): HA 4.146 4.146 4.239 -0.093 RESID 22 (T): C 174.768 174.768 174.234 0.534 RESID 22 (T): CA 62.686 62.686 62.583 0.103 RESID 22 (T): CB 68.860 68.860 69.175 -0.315 RESID 23 (L): N 123.337 123.337 121.457 1.880 RESID 23 (L): HA 4.335 4.335 4.591 -0.256 RESID 23 (L): C 173.967 173.967 174.744 -0.777 RESID 23 (L): CA 55.281 55.281 54.539 0.742 RESID 23 (L): CB 44.591 44.591 44.627 -0.036 RESID 23 (L): H 6.977 6.977 7.142 -0.165 RESID 24 (W): N 124.656 124.656 128.449 -3.793 RESID 24 (W): HA 4.634 4.634 4.892 -0.258 RESID 24 (W): C 176.694 176.694 175.655 1.039 RESID 24 (W): CA 57.089 57.089 56.656 0.433 RESID 24 (W): CB 29.782 29.782 28.758 1.024 RESID 24 (W): H 8.410 8.410 8.514 -0.104 RESID 25 (R): N 124.317 124.317 121.543 2.774 RESID 25 (R): HA 4.659 4.659 4.351 0.308 RESID 25 (R): C 175.388 175.388 176.088 -0.700 RESID 25 (R): CA 54.300 54.300 56.082 -1.782 RESID 25 (R): CB 32.756 32.756 31.720 1.036 RESID 25 (R): H 9.147 9.147 8.206 0.941 RESID 26 (R): N 119.065 119.065 118.478 0.587 RESID 26 (R): HA 5.375 5.375 5.162 0.213 RESID 26 (R): C 176.947 176.947 176.513 0.434 RESID 26 (R): CA 54.256 54.256 54.714 -0.458 RESID 26 (R): CB 33.981 33.981 31.321 2.660 RESID 26 (R): H 8.329 8.329 8.532 -0.203 RESID 27 (N): N 121.087 121.087 120.834 0.253 RESID 27 (N): HA 4.854 4.854 4.662 0.192 RESID 27 (N): C 177.469 177.469 176.089 1.380 RESID 27 (N): CA 50.644 50.644 51.935 -1.291 RESID 27 (N): CB 38.667 38.667 39.179 -0.512 RESID 27 (N): H 8.852 8.852 8.246 0.606 RESID 28 (A): N 121.634 121.634 119.879 1.755 RESID 28 (A): HA 4.100 4.100 4.243 -0.143 RESID 28 (A): C 178.729 178.729 178.597 0.132 RESID 28 (A): CA 54.930 54.930 53.744 1.186 RESID 28 (A): CB 18.157 18.157 18.882 -0.725 RESID 28 (A): H 8.565 8.565 8.236 0.329 RESID 29 (E): N 115.497 115.497 117.811 -2.314 RESID 29 (E): HA 4.322 4.322 4.371 -0.049 RESID 29 (E): C 176.463 176.463 177.353 -0.890 RESID 29 (E): CA 56.619 56.619 56.167 0.452 RESID 29 (E): CB 29.211 29.211 30.332 -1.121 RESID 29 (E): H 7.670 7.670 8.169 -0.499 RESID 30 (G): N 107.426 107.426 107.532 -0.106 RESID 30 (G): C 174.292 174.292 174.187 0.105 RESID 30 (G): CA 45.254 45.254 44.831 0.423 RESID 30 (G): H 8.186 8.186 7.991 0.195 RESID 31 (E): N 122.429 122.429 121.580 0.849 RESID 31 (E): HA 4.624 4.624 4.636 -0.012 RESID 31 (E): C 174.006 174.006 174.546 -0.540 RESID 31 (E): CA 53.489 53.489 53.555 -0.066 RESID 31 (E): CB 29.221 29.221 29.684 -0.463 RESID 31 (E): H 8.250 8.250 8.386 -0.136 RESID 32 (P): HA 5.010 5.010 4.805 0.205 RESID 32 (P): C 176.167 176.167 176.228 -0.061 RESID 32 (P): CA 62.722 62.722 63.028 -0.306 RESID 32 (P): CB 32.031 32.031 30.810 1.221 RESID 33 (V): N 114.800 114.800 119.677 -4.877 RESID 33 (V): HA 5.741 5.741 4.720 1.021 RESID 33 (V): C 174.756 174.756 175.207 -0.451 RESID 33 (V): CA 58.759 58.759 58.777 -0.018 RESID 33 (V): CB 36.799 36.799 34.636 2.163 RESID 33 (V): H 8.513 8.513 8.432 0.081 RESID 34 (C): N 121.864 121.864 119.095 2.769 RESID 34 (C): HA 4.225 4.225 4.563 -0.338 RESID 34 (C): C 174.890 174.890 177.105 -2.215 RESID 34 (C): CA 57.946 57.946 57.764 0.182 RESID 34 (C): CB 31.054 31.054 29.217 1.837 RESID 34 (C): H 9.818 9.818 8.218 1.600 RESID 35 (N): N 118.528 118.528 120.833 -2.305 RESID 35 (N): HA 4.084 4.084 4.300 -0.216 RESID 35 (N): C 176.491 176.491 177.109 -0.618 RESID 35 (N): CA 57.609 57.609 56.372 1.237 RESID 35 (N): CB 39.471 39.471 37.328 2.143 RESID 35 (N): H 7.848 7.848 8.321 -0.473 RESID 36 (A): N 119.132 119.132 122.254 -3.122 RESID 36 (A): HA 4.138 4.138 4.147 -0.009 RESID 36 (A): C 181.983 181.983 179.965 2.018 RESID 36 (A): CA 55.564 55.564 54.910 0.654 RESID 36 (A): CB 18.382 18.382 18.455 -0.073 RESID 36 (A): H 8.173 8.173 8.588 -0.415 RESID 37 (C): N 122.296 122.296 116.913 5.383 RESID 37 (C): HA 4.014 4.014 4.402 -0.388 RESID 37 (C): C 179.567 179.567 177.566 2.001 RESID 37 (C): CA 65.467 65.467 62.146 3.321 RESID 37 (C): CB 28.909 28.909 26.832 2.077 RESID 37 (C): H 9.277 9.277 7.757 1.520 RESID 38 (G): N 109.645 109.645 108.892 0.753 RESID 38 (G): C 176.325 176.325 176.005 0.320 RESID 38 (G): CA 47.455 47.455 47.116 0.339 RESID 38 (G): H 9.307 9.307 8.344 0.963 RESID 39 (L): N 123.534 123.534 121.609 1.925 RESID 39 (L): HA 4.064 4.064 4.101 -0.037 RESID 39 (L): C 178.462 178.462 178.390 0.072 RESID 39 (L): CA 57.752 57.752 56.997 0.755 RESID 39 (L): CB 41.782 41.782 41.899 -0.117 RESID 39 (L): H 8.744 8.744 8.086 0.658 RESID 40 (Y): N 119.827 119.827 120.628 -0.801 RESID 40 (Y): HA 4.079 4.079 4.226 -0.147 RESID 40 (Y): C 178.192 178.192 177.306 0.886 RESID 40 (Y): CA 62.219 62.219 62.002 0.217 RESID 40 (Y): CB 39.741 39.741 38.976 0.765 RESID 40 (Y): H 7.838 7.838 7.473 0.365 RESID 41 (M): N 117.089 117.089 119.289 -2.200 RESID 41 (M): HA 4.532 4.532 4.373 0.159 RESID 41 (M): C 179.203 179.203 177.659 1.544 RESID 41 (M): CA 57.683 57.683 58.349 -0.666 RESID 41 (M): CB 31.780 31.780 32.940 -1.160 RESID 41 (M): H 7.848 7.848 8.052 -0.204 RESID 42 (K): N 120.513 120.513 120.063 0.450 RESID 42 (K): HA 4.021 4.021 4.052 -0.031 RESID 42 (K): C 177.902 177.902 177.974 -0.072 RESID 42 (K): CA 58.892 58.892 58.685 0.207 RESID 42 (K): CB 32.333 32.333 31.945 0.388 RESID 42 (K): H 7.795 7.795 7.650 0.145 RESID 43 (L): N 117.559 117.559 118.281 -0.722 RESID 43 (L): HA 4.030 4.030 4.011 0.019 RESID 43 (L): C 178.555 178.555 178.439 0.116 RESID 43 (L): CA 56.779 56.779 56.743 0.036 RESID 43 (L): CB 42.406 42.406 42.217 0.189 RESID 43 (L): H 7.780 7.780 7.381 0.399 RESID 44 (H): N 113.809 113.809 113.468 0.341 RESID 44 (H): HA 4.653 4.653 4.585 0.068 RESID 44 (H): C 176.699 176.699 176.913 -0.214 RESID 44 (H): CA 56.739 56.739 56.814 -0.075 RESID 44 (H): CB 31.966 31.966 30.868 1.098 RESID 44 (H): H 8.367 8.367 8.055 0.312 RESID 45 (G): N 108.589 108.589 108.848 -0.259 RESID 45 (G): C 172.853 172.853 174.117 -1.264 RESID 45 (G): CA 46.083 46.083 46.017 0.066 RESID 45 (G): H 8.534 8.534 7.988 0.546 RESID 46 (V): N 112.990 112.990 119.097 -6.107 RESID 46 (V): HA 4.762 4.762 4.853 -0.091 RESID 46 (V): C 171.867 171.867 174.964 -3.097 RESID 46 (V): CA 57.556 57.556 58.503 -0.947 RESID 46 (V): CB 33.456 33.456 31.901 1.555 RESID 46 (V): H 7.365 7.365 7.451 -0.086 RESID 47 (P): HA 4.615 4.615 4.805 -0.190 RESID 47 (P): C 176.310 176.310 176.371 -0.061 RESID 47 (P): CA 61.715 61.715 61.487 0.228 RESID 47 (P): CB 32.124 32.124 32.861 -0.737 RESID 48 (R): N 123.227 123.227 119.321 3.906 RESID 48 (R): HA 3.134 3.134 3.766 -0.632 RESID 48 (R): C 174.677 174.677 174.347 0.330 RESID 48 (R): CA 54.500 54.500 54.758 -0.258 RESID 48 (R): CB 32.836 32.836 29.873 2.963 RESID 48 (R): H 8.759 8.759 8.270 0.489 RESID 49 (P): HA 4.311 4.311 4.452 -0.141 RESID 49 (P): C 176.503 176.503 176.358 0.145 RESID 49 (P): CA 62.433 62.433 62.705 -0.272 RESID 49 (P): CB 32.063 32.063 32.066 -0.003 RESID 50 (L): N 122.599 122.599 123.910 -1.311 RESID 50 (L): HA 4.279 4.279 4.377 -0.098 RESID 50 (L): C 177.387 177.387 177.508 -0.121 RESID 50 (L): CA 54.535 54.535 54.434 0.101 RESID 50 (L): CB 42.345 42.345 42.448 -0.103 RESID 50 (L): H 8.282 8.282 8.271 0.011 RESID 51 (A): N 123.340 123.340 126.614 -3.274 RESID 51 (A): HA 4.246 4.246 4.334 -0.088 RESID 51 (A): C 177.611 177.611 177.241 0.370 RESID 51 (A): CA 52.471 52.471 51.778 0.693 RESID 51 (A): CB 18.978 18.978 19.438 -0.460 RESID 51 (A): H 8.202 8.202 8.171 0.031 RESID 52 (M): N 118.463 118.463 123.727 -5.264 RESID 52 (M): HA 4.414 4.414 4.547 -0.133 RESID 52 (M): C 175.998 175.998 176.208 -0.210 RESID 52 (M): CA 55.392 55.392 55.431 -0.039 RESID 52 (M): CB 32.700 32.700 32.612 0.088 RESID 52 (M): H 8.161 8.161 8.574 -0.413 RESID 53 (R): N 122.298 122.298 125.298 -3.000 RESID 53 (R): HA 4.331 4.331 4.280 0.050 RESID 53 (R): C 176.025 176.025 175.902 0.123 RESID 53 (R): CA 56.000 56.000 57.014 -1.014 RESID 53 (R): CB 30.547 30.547 30.568 -0.021 RESID 53 (R): H 8.234 8.234 8.938 -0.704 RESID 54 (K): N 123.180 123.180 119.169 4.011 RESID 54 (K): HA 4.294 4.294 4.557 -0.263 RESID 54 (K): C 176.467 176.467 175.016 1.451 RESID 54 (K): CA 56.354 56.354 55.417 0.937 RESID 54 (K): CB 32.904 32.904 35.123 -2.219 RESID 54 (K): H 8.377 8.377 7.766 0.611 RESID 55 (E): N 121.942 121.942 122.815 -0.873 RESID 55 (E): HA 4.302 4.302 4.366 -0.064 RESID 55 (E): C 176.868 176.868 176.592 0.276 RESID 55 (E): CA 56.580 56.580 56.173 0.407 RESID 55 (E): CB 30.242 30.242 28.290 1.952 RESID 55 (E): H 8.509 8.509 8.564 -0.055 RESID 56 (G): N 109.694 109.694 111.415 -1.721 RESID 56 (G): C 174.144 174.144 174.326 -0.182 RESID 56 (G): CA 45.117 45.117 44.516 0.602 RESID 56 (G): H 8.409 8.409 8.049 0.360 RESID 57 (I): N 119.901 119.901 120.528 -0.627 RESID 57 (I): HA 4.151 4.151 4.126 0.025 RESID 57 (I): C 176.529 176.529 175.188 1.341 RESID 57 (I): CA 61.303 61.303 61.269 0.034 RESID 57 (I): CB 38.606 38.606 39.279 -0.673 RESID 57 (I): H 8.025 8.025 8.206 -0.181 RESID 58 (Q): N 124.003 124.003 126.681 -2.678 RESID 58 (Q): HA 4.411 4.411 4.612 -0.201 RESID 58 (Q): C 176.143 176.143 174.857 1.286 RESID 58 (Q): CA 55.731 55.731 55.564 0.167 RESID 58 (Q): CB 29.258 29.258 29.548 -0.290 RESID 58 (Q): H 8.550 8.550 8.452 0.098 RESID 59 (T): N 115.836 115.836 113.180 2.656 RESID 59 (T): HA 4.296 4.296 4.517 -0.221 RESID 59 (T): C 174.411 174.411 174.930 -0.519 RESID 59 (T): CA 61.953 61.953 61.478 0.475 RESID 59 (T): CB 69.586 69.586 69.219 0.367 RESID 59 (T): H 8.171 8.171 7.924 0.247 RESID 60 (R): N 123.534 123.534 119.306 4.228 RESID 60 (R): HA 4.350 4.350 4.016 0.334 RESID 60 (R): C 176.071 176.071 175.411 0.660 RESID 60 (R): CA 55.927 55.927 56.864 -0.938 RESID 60 (R): CB 30.731 30.731 29.550 1.181 RESID 60 (R): H 8.301 8.301 8.383 -0.082 RESID 61 (K): N 121.266 121.266 120.929 0.337 RESID 61 (K): HA 4.298 4.298 4.272 0.026 RESID 61 (K): C 176.325 176.325 175.800 0.525 RESID 61 (K): CA 56.296 56.296 56.040 0.256 RESID 61 (K): CB 32.917 32.917 31.642 1.275 RESID 61 (K): H 8.146 8.146 8.162 -0.016 RESID 62 (R): N 123.156 123.156 122.900 0.256 RESID 62 (R): HA 4.328 4.328 4.475 -0.147 RESID 62 (R): C 175.275 175.275 175.343 -0.068 RESID 62 (R): CA 56.082 56.082 55.033 1.049 RESID 62 (R): CB 30.929 30.929 31.013 -0.084 RESID 62 (R): H 8.391 8.391 7.859 0.532 N HA C CA CB H RESID 5 (A): ----- -0.047 ----- -0.033 1.313 ----- RESID 6 (S): -5.055 -0.111 0.765 0.636 -1.284 0.074 RESID 7 (R): -1.431 ----- -1.797 0.780 1.637 -0.540 RESID 8 (R): -1.925 0.103 -0.283 -0.146 -0.166 0.144 RESID 9 (V): -5.870 0.091 -0.389 -0.731 1.220 -0.308 RESID 10 (G): -3.939 ----- 0.129 0.201 ----- -0.166 RESID 11 (L): 1.604 0.223 0.508 -0.319 0.640 0.141 RESID 12 (S): 0.986 0.189 -0.303 -1.117 -0.656 -0.358 RESID 13 (C): -1.015 -0.278 0.658 0.381 4.385 0.023 RESID 14 (A): 0.882 0.141 -0.285 0.400 0.219 0.768 RESID 15 (N): 1.383 0.137 -1.277 1.187 -0.269 1.043 RESID 16 (C): 1.615 0.209 0.916 1.317 5.148 0.961 RESID 17 (Q): -0.070 0.264 0.166 1.167 0.217 -0.273 RESID 18 (T): 2.912 0.095 -1.708 1.985 -1.800 1.002 RESID 19 (T): -5.738 0.275 -0.130 -0.985 0.413 -0.412 RESID 20 (T): 0.893 0.323 -1.939 -1.367 1.978 0.614 RESID 21 (T): -2.149 0.025 ----- 0.369 -3.958 0.135 RESID 22 (T): ----- -0.093 0.534 0.103 -0.315 ----- RESID 23 (L): 1.880 -0.256 -0.777 0.742 -0.036 -0.165 RESID 24 (W): -3.793 -0.258 1.039 0.433 1.024 -0.104 RESID 25 (R): 2.774 0.308 -0.700 -1.782 1.036 0.941 RESID 26 (R): 0.587 0.213 0.434 -0.458 2.660 -0.203 RESID 27 (N): 0.253 0.192 1.380 -1.291 -0.512 0.606 RESID 28 (A): 1.755 -0.143 0.132 1.186 -0.725 0.329 RESID 29 (E): -2.314 -0.049 -0.890 0.452 -1.121 -0.499 RESID 30 (G): -0.106 ----- 0.105 0.423 ----- 0.195 RESID 31 (E): 0.849 -0.012 -0.540 -0.066 -0.463 -0.136 RESID 32 (P): ----- 0.205 -0.061 -0.306 1.221 ----- RESID 33 (V): -4.877 1.021 -0.451 -0.018 2.163 0.081 RESID 34 (C): 2.769 -0.338 -2.215 0.182 1.837 1.600 RESID 35 (N): -2.305 -0.216 -0.618 1.237 2.143 -0.473 RESID 36 (A): -3.122 -0.009 2.018 0.654 -0.073 -0.415 RESID 37 (C): 5.383 -0.388 2.001 3.321 2.077 1.520 RESID 38 (G): 0.753 ----- 0.320 0.339 ----- 0.963 RESID 39 (L): 1.925 -0.037 0.072 0.755 -0.117 0.658 RESID 40 (Y): -0.801 -0.147 0.886 0.217 0.765 0.365 RESID 41 (M): -2.200 0.159 1.544 -0.666 -1.160 -0.204 RESID 42 (K): 0.450 -0.031 -0.072 0.207 0.388 0.145 RESID 43 (L): -0.722 0.019 0.116 0.036 0.189 0.399 RESID 44 (H): 0.341 0.068 -0.214 -0.075 1.098 0.312 RESID 45 (G): -0.259 ----- -1.264 0.066 ----- 0.546 RESID 46 (V): -6.107 -0.091 -3.097 -0.947 1.555 -0.086 RESID 47 (P): ----- -0.190 -0.061 0.228 -0.737 ----- RESID 48 (R): 3.906 -0.632 0.330 -0.258 2.963 0.489 RESID 49 (P): ----- -0.141 0.145 -0.272 -0.003 ----- RESID 50 (L): -1.311 -0.098 -0.121 0.101 -0.103 0.011 RESID 51 (A): -3.274 -0.088 0.370 0.693 -0.460 0.031 RESID 52 (M): -5.264 -0.133 -0.210 -0.039 0.088 -0.413 RESID 53 (R): -3.000 0.050 0.123 -1.014 -0.021 -0.704 RESID 54 (K): 4.011 -0.263 1.451 0.937 -2.219 0.611 RESID 55 (E): -0.873 -0.064 0.276 0.407 1.952 -0.055 RESID 56 (G): -1.721 ----- -0.182 0.602 ----- 0.360 RESID 57 (I): -0.627 0.025 1.341 0.034 -0.673 -0.181 RESID 58 (Q): -2.678 -0.201 1.286 0.167 -0.290 0.098 RESID 59 (T): 2.656 -0.221 -0.519 0.475 0.367 0.247 RESID 60 (R): 4.228 0.334 0.660 -0.938 1.181 -0.082 RESID 61 (K): 0.337 0.026 0.525 0.256 1.275 -0.016 RESID 62 (R): 0.256 -0.147 -0.068 1.049 -0.084 0.532 DATA CS_STAT_INFO N RMS: 2.793 ppm Count: 53 Average Difference: 0.512 +/- 2.772 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 63 Average Difference: -0.015 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 0.990 ppm Count: 56 Average Difference: -0.001 +/- 0.999 ppm DATA CS_STAT_INFO CA RMS: 0.859 ppm Count: 59 Average Difference: -0.198 +/- 0.843 ppm DATA CS_STAT_INFO CB RMS: 1.585 ppm Count: 54 Average Difference: -0.493 +/- 1.520 ppm DATA CS_STAT_INFO HN RMS: 0.546 ppm Count: 53 Average Difference: -0.192 +/- 0.516 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (M): HA 4.446 4.446 4.659 -0.213 RESID 3 (M): CA 55.519 55.519 55.086 0.433 RESID 3 (M): CB 31.326 31.326 34.163 -2.837 RESID 5 (A): HA 4.331 4.331 4.287 0.044 RESID 5 (A): CA 52.790 52.790 52.284 0.506 RESID 5 (A): CB 18.994 18.994 18.185 0.809 RESID 6 (S): N 114.306 114.306 118.750 -4.444 RESID 6 (S): HA 4.396 4.396 4.633 -0.237 RESID 6 (S): C 174.599 174.599 174.826 -0.227 RESID 6 (S): CA 58.426 58.426 58.349 0.077 RESID 6 (S): CB 63.600 63.600 63.936 -0.336 RESID 6 (S): H 8.188 8.188 8.114 0.074 RESID 7 (R): N 122.597 122.597 123.527 -0.930 RESID 7 (R): C 173.973 173.973 176.073 -2.100 RESID 7 (R): CA 55.973 55.973 58.019 -2.046 RESID 7 (R): CB 30.636 30.636 30.477 0.159 RESID 7 (R): H 8.174 8.174 8.316 -0.142 RESID 8 (R): N 122.661 122.661 117.311 5.350 RESID 8 (R): HA 4.345 4.345 4.449 -0.104 RESID 8 (R): C 176.078 176.078 174.211 1.867 RESID 8 (R): CA 55.944 55.944 55.374 0.570 RESID 8 (R): CB 30.600 30.600 31.678 -1.078 RESID 8 (R): H 8.310 8.310 7.677 0.633 RESID 9 (V): N 120.364 120.364 123.094 -2.730 RESID 9 (V): HA 4.143 4.143 4.386 -0.243 RESID 9 (V): C 176.228 176.228 175.768 0.460 RESID 9 (V): CA 61.926 61.926 62.021 -0.095 RESID 9 (V): CB 32.884 32.884 30.520 2.364 RESID 9 (V): H 8.044 8.044 8.523 -0.479 RESID 10 (G): N 112.431 112.431 113.230 -0.799 RESID 10 (G): C 173.297 173.297 173.600 -0.303 RESID 10 (G): CA 44.861 44.861 43.947 0.914 RESID 10 (G): H 8.359 8.359 7.895 0.464 RESID 11 (L): N 122.163 122.163 122.582 -0.419 RESID 11 (L): HA 4.020 4.020 4.161 -0.141 RESID 11 (L): C 175.329 175.329 176.604 -1.275 RESID 11 (L): CA 54.681 54.681 54.618 0.063 RESID 11 (L): CB 41.985 41.985 41.510 0.475 RESID 11 (L): H 7.791 7.791 8.451 -0.660 RESID 12 (S): N 113.571 113.571 117.917 -4.346 RESID 12 (S): HA 5.008 5.008 5.089 -0.081 RESID 12 (S): C 172.984 172.984 174.448 -1.464 RESID 12 (S): CA 56.015 56.015 56.452 -0.437 RESID 12 (S): CB 65.417 65.417 64.704 0.713 RESID 12 (S): H 7.370 7.370 8.214 -0.844 RESID 13 (C): N 123.033 123.033 123.202 -0.169 RESID 13 (C): HA 4.436 4.436 4.723 -0.287 RESID 13 (C): C 177.379 177.379 176.866 0.513 RESID 13 (C): CA 59.612 59.612 59.625 -0.013 RESID 13 (C): CB 31.140 31.140 26.699 4.441 RESID 13 (C): H 8.847 8.847 8.441 0.406 RESID 14 (A): N 133.515 133.515 132.538 0.977 RESID 14 (A): HA 4.166 4.166 4.337 -0.171 RESID 14 (A): C 177.542 177.542 176.101 1.441 RESID 14 (A): CA 55.009 55.009 52.948 2.061 RESID 14 (A): CB 18.984 18.984 17.172 1.812 RESID 14 (A): H 9.562 9.562 8.560 1.002 RESID 15 (N): N 116.510 116.510 118.647 -2.137 RESID 15 (N): HA 4.982 4.982 4.693 0.289 RESID 15 (N): C 174.972 174.972 175.638 -0.666 RESID 15 (N): CA 55.785 55.785 53.970 1.815 RESID 15 (N): CB 40.025 40.025 38.989 1.036 RESID 15 (N): H 9.082 9.082 8.387 0.695 RESID 16 (C): N 118.086 118.086 118.508 -0.422 RESID 16 (C): HA 4.915 4.915 4.643 0.272 RESID 16 (C): C 176.148 176.148 175.357 0.791 RESID 16 (C): CA 59.148 59.148 58.831 0.317 RESID 16 (C): CB 33.675 33.675 28.314 5.361 RESID 16 (C): H 8.754 8.754 7.948 0.806 RESID 17 (Q): N 115.957 115.957 118.103 -2.146 RESID 17 (Q): HA 4.283 4.283 4.015 0.268 RESID 17 (Q): C 175.056 175.056 174.508 0.548 RESID 17 (Q): CA 58.268 58.268 56.712 1.556 RESID 17 (Q): CB 25.963 25.963 25.932 0.031 RESID 17 (Q): H 8.154 8.154 8.019 0.135 RESID 18 (T): N 116.736 116.736 115.016 1.720 RESID 18 (T): HA 4.572 4.572 4.691 -0.119 RESID 18 (T): C 173.541 173.541 175.524 -1.983 RESID 18 (T): CA 63.333 63.333 59.131 4.202 RESID 18 (T): CB 68.470 68.470 70.107 -1.637 RESID 18 (T): H 8.570 8.570 8.040 0.530 RESID 19 (T): N 112.629 112.629 118.694 -6.065 RESID 19 (T): HA 5.110 5.110 5.028 0.082 RESID 19 (T): C 175.052 175.052 175.234 -0.182 RESID 19 (T): CA 61.201 61.201 63.005 -1.804 RESID 19 (T): CB 69.800 69.800 69.377 0.423 RESID 19 (T): H 8.210 8.210 8.615 -0.405 RESID 20 (T): N 117.956 117.956 115.643 2.313 RESID 20 (T): HA 4.806 4.806 4.680 0.126 RESID 20 (T): C 171.976 171.976 173.343 -1.367 RESID 20 (T): CA 60.247 60.247 61.324 -1.077 RESID 20 (T): CB 70.586 70.586 71.412 -0.826 RESID 20 (T): H 8.289 8.289 7.534 0.755 RESID 21 (T): N 117.356 117.356 116.704 0.652 RESID 21 (T): HA 4.473 4.473 4.436 0.037 RESID 21 (T): CA 60.102 60.102 60.524 -0.422 RESID 21 (T): CB 67.491 67.491 70.720 -3.229 RESID 21 (T): H 7.935 7.935 8.065 -0.130 RESID 22 (T): HA 4.146 4.146 4.259 -0.113 RESID 22 (T): C 174.768 174.768 173.789 0.979 RESID 22 (T): CA 62.686 62.686 63.857 -1.171 RESID 22 (T): CB 68.860 68.860 69.030 -0.170 RESID 23 (L): N 123.337 123.337 121.056 2.281 RESID 23 (L): HA 4.335 4.335 4.659 -0.324 RESID 23 (L): C 173.967 173.967 173.755 0.212 RESID 23 (L): CA 55.281 55.281 54.798 0.483 RESID 23 (L): CB 44.591 44.591 44.698 -0.107 RESID 23 (L): H 6.977 6.977 7.113 -0.136 RESID 24 (W): N 124.656 124.656 126.394 -1.738 RESID 24 (W): HA 4.634 4.634 5.015 -0.381 RESID 24 (W): C 176.694 176.694 175.942 0.752 RESID 24 (W): CA 57.089 57.089 56.924 0.165 RESID 24 (W): CB 29.782 29.782 30.512 -0.730 RESID 24 (W): H 8.410 8.410 8.443 -0.033 RESID 25 (R): N 124.317 124.317 121.065 3.252 RESID 25 (R): HA 4.659 4.659 4.735 -0.076 RESID 25 (R): C 175.388 175.388 174.931 0.457 RESID 25 (R): CA 54.300 54.300 54.255 0.045 RESID 25 (R): CB 32.756 32.756 34.225 -1.469 RESID 25 (R): H 9.147 9.147 9.020 0.127 RESID 26 (R): N 119.065 119.065 119.372 -0.307 RESID 26 (R): HA 5.375 5.375 5.132 0.243 RESID 26 (R): C 176.947 176.947 176.594 0.353 RESID 26 (R): CA 54.256 54.256 54.724 -0.468 RESID 26 (R): CB 33.981 33.981 30.859 3.122 RESID 26 (R): H 8.329 8.329 8.595 -0.266 RESID 27 (N): N 121.087 121.087 121.407 -0.320 RESID 27 (N): HA 4.854 4.854 4.817 0.037 RESID 27 (N): C 177.469 177.469 176.923 0.546 RESID 27 (N): CA 50.644 50.644 52.443 -1.799 RESID 27 (N): CB 38.667 38.667 38.889 -0.222 RESID 27 (N): H 8.852 8.852 8.373 0.479 RESID 28 (A): N 121.634 121.634 121.381 0.253 RESID 28 (A): HA 4.100 4.100 4.171 -0.071 RESID 28 (A): C 178.729 178.729 178.732 -0.003 RESID 28 (A): CA 54.930 54.930 54.428 0.502 RESID 28 (A): CB 18.157 18.157 18.767 -0.610 RESID 28 (A): H 8.565 8.565 8.327 0.238 RESID 29 (E): N 115.497 115.497 116.931 -1.434 RESID 29 (E): HA 4.322 4.322 4.394 -0.072 RESID 29 (E): C 176.463 176.463 176.768 -0.305 RESID 29 (E): CA 56.619 56.619 55.793 0.826 RESID 29 (E): CB 29.211 29.211 30.257 -1.046 RESID 29 (E): H 7.670 7.670 8.235 -0.565 RESID 30 (G): N 107.426 107.426 107.783 -0.357 RESID 30 (G): C 174.292 174.292 174.479 -0.187 RESID 30 (G): CA 45.254 45.254 45.015 0.239 RESID 30 (G): H 8.186 8.186 7.818 0.368 RESID 31 (E): N 122.429 122.429 121.122 1.307 RESID 31 (E): HA 4.624 4.624 4.654 -0.030 RESID 31 (E): C 174.006 174.006 174.785 -0.779 RESID 31 (E): CA 53.489 53.489 53.520 -0.031 RESID 31 (E): CB 29.221 29.221 29.622 -0.401 RESID 31 (E): H 8.250 8.250 8.131 0.119 RESID 32 (P): HA 5.010 5.010 4.925 0.085 RESID 32 (P): C 176.167 176.167 176.976 -0.809 RESID 32 (P): CA 62.722 62.722 62.846 -0.124 RESID 32 (P): CB 32.031 32.031 30.702 1.329 RESID 33 (V): N 114.800 114.800 119.237 -4.437 RESID 33 (V): HA 5.741 5.741 4.793 0.948 RESID 33 (V): C 174.756 174.756 175.575 -0.819 RESID 33 (V): CA 58.759 58.759 59.516 -0.757 RESID 33 (V): CB 36.799 36.799 34.375 2.424 RESID 33 (V): H 8.513 8.513 8.291 0.222 RESID 34 (C): N 121.864 121.864 117.381 4.483 RESID 34 (C): HA 4.225 4.225 4.627 -0.402 RESID 34 (C): C 174.890 174.890 176.532 -1.642 RESID 34 (C): CA 57.946 57.946 57.704 0.242 RESID 34 (C): CB 31.054 31.054 28.535 2.519 RESID 34 (C): H 9.818 9.818 8.302 1.516 RESID 35 (N): N 118.528 118.528 121.106 -2.578 RESID 35 (N): HA 4.084 4.084 4.312 -0.228 RESID 35 (N): C 176.491 176.491 176.951 -0.460 RESID 35 (N): CA 57.609 57.609 56.423 1.186 RESID 35 (N): CB 39.471 39.471 38.285 1.186 RESID 35 (N): H 7.848 7.848 8.294 -0.446 RESID 36 (A): N 119.132 119.132 120.513 -1.381 RESID 36 (A): HA 4.138 4.138 4.146 -0.008 RESID 36 (A): C 181.983 181.983 179.901 2.082 RESID 36 (A): CA 55.564 55.564 54.877 0.687 RESID 36 (A): CB 18.382 18.382 18.208 0.174 RESID 36 (A): H 8.173 8.173 8.598 -0.425 RESID 37 (C): N 122.296 122.296 116.876 5.420 RESID 37 (C): HA 4.014 4.014 4.438 -0.424 RESID 37 (C): C 179.567 179.567 177.535 2.032 RESID 37 (C): CA 65.467 65.467 61.728 3.739 RESID 37 (C): CB 28.909 28.909 26.784 2.125 RESID 37 (C): H 9.277 9.277 7.769 1.508 RESID 38 (G): N 109.645 109.645 109.042 0.603 RESID 38 (G): C 176.325 176.325 175.870 0.455 RESID 38 (G): CA 47.455 47.455 47.000 0.455 RESID 38 (G): H 9.307 9.307 8.009 1.298 RESID 39 (L): N 123.534 123.534 122.669 0.865 RESID 39 (L): HA 4.064 4.064 4.009 0.055 RESID 39 (L): C 178.462 178.462 178.344 0.118 RESID 39 (L): CA 57.752 57.752 57.618 0.134 RESID 39 (L): CB 41.782 41.782 41.960 -0.178 RESID 39 (L): H 8.744 8.744 8.378 0.366 RESID 40 (Y): N 119.827 119.827 119.554 0.273 RESID 40 (Y): HA 4.079 4.079 4.228 -0.149 RESID 40 (Y): C 178.192 178.192 178.020 0.172 RESID 40 (Y): CA 62.219 62.219 61.843 0.376 RESID 40 (Y): CB 39.741 39.741 38.766 0.975 RESID 40 (Y): H 7.838 7.838 7.822 0.016 RESID 41 (M): N 117.089 117.089 119.141 -2.052 RESID 41 (M): HA 4.532 4.532 4.535 -0.003 RESID 41 (M): C 179.203 179.203 178.158 1.045 RESID 41 (M): CA 57.683 57.683 58.672 -0.989 RESID 41 (M): CB 31.780 31.780 32.961 -1.181 RESID 41 (M): H 7.848 7.848 8.066 -0.218 RESID 42 (K): N 120.513 120.513 120.338 0.175 RESID 42 (K): HA 4.021 4.021 4.087 -0.066 RESID 42 (K): C 177.902 177.902 178.264 -0.362 RESID 42 (K): CA 58.892 58.892 58.600 0.292 RESID 42 (K): CB 32.333 32.333 31.979 0.354 RESID 42 (K): H 7.795 7.795 7.603 0.192 RESID 43 (L): N 117.559 117.559 118.557 -0.998 RESID 43 (L): HA 4.030 4.030 3.987 0.043 RESID 43 (L): C 178.555 178.555 178.319 0.236 RESID 43 (L): CA 56.779 56.779 56.549 0.230 RESID 43 (L): CB 42.406 42.406 42.535 -0.129 RESID 43 (L): H 7.780 7.780 7.830 -0.050 RESID 44 (H): N 113.809 113.809 113.025 0.784 RESID 44 (H): HA 4.653 4.653 4.763 -0.110 RESID 44 (H): C 176.699 176.699 176.721 -0.022 RESID 44 (H): CA 56.739 56.739 55.708 1.031 RESID 44 (H): CB 31.966 31.966 31.232 0.734 RESID 44 (H): H 8.367 8.367 7.841 0.526 RESID 45 (G): N 108.589 108.589 109.866 -1.277 RESID 45 (G): C 172.853 172.853 174.051 -1.198 RESID 45 (G): CA 46.083 46.083 46.535 -0.452 RESID 45 (G): H 8.534 8.534 8.436 0.098 RESID 46 (V): N 112.990 112.990 119.466 -6.476 RESID 46 (V): HA 4.762 4.762 4.729 0.033 RESID 46 (V): C 171.867 171.867 174.708 -2.841 RESID 46 (V): CA 57.556 57.556 59.184 -1.628 RESID 46 (V): CB 33.456 33.456 31.708 1.748 RESID 46 (V): H 7.365 7.365 7.582 -0.217 RESID 47 (P): HA 4.615 4.615 4.645 -0.030 RESID 47 (P): C 176.310 176.310 176.220 0.090 RESID 47 (P): CA 61.715 61.715 61.684 0.031 RESID 47 (P): CB 32.124 32.124 32.460 -0.336 RESID 48 (R): N 123.227 123.227 120.574 2.653 RESID 48 (R): HA 3.134 3.134 3.463 -0.329 RESID 48 (R): C 174.677 174.677 174.263 0.414 RESID 48 (R): CA 54.500 54.500 53.981 0.519 RESID 48 (R): CB 32.836 32.836 29.905 2.931 RESID 48 (R): H 8.759 8.759 8.410 0.349 RESID 49 (P): HA 4.311 4.311 4.448 -0.137 RESID 49 (P): C 176.503 176.503 176.435 0.068 RESID 49 (P): CA 62.433 62.433 62.989 -0.556 RESID 49 (P): CB 32.063 32.063 32.013 0.050 RESID 50 (L): N 122.599 122.599 123.312 -0.713 RESID 50 (L): HA 4.279 4.279 4.660 -0.381 RESID 50 (L): C 177.387 177.387 176.659 0.728 RESID 50 (L): CA 54.535 54.535 54.566 -0.031 RESID 50 (L): CB 42.345 42.345 43.613 -1.268 RESID 50 (L): H 8.282 8.282 8.074 0.208 RESID 51 (A): N 123.340 123.340 122.994 0.346 RESID 51 (A): HA 4.246 4.246 4.409 -0.163 RESID 51 (A): C 177.611 177.611 177.417 0.194 RESID 51 (A): CA 52.471 52.471 52.390 0.081 RESID 51 (A): CB 18.978 18.978 19.748 -0.770 RESID 51 (A): H 8.202 8.202 8.462 -0.260 RESID 52 (M): N 118.463 118.463 121.367 -2.904 RESID 52 (M): HA 4.414 4.414 4.603 -0.189 RESID 52 (M): C 175.998 175.998 175.210 0.788 RESID 52 (M): CA 55.392 55.392 55.167 0.225 RESID 52 (M): CB 32.700 32.700 32.137 0.563 RESID 52 (M): H 8.161 8.161 7.997 0.164 RESID 53 (R): N 122.298 122.298 122.650 -0.352 RESID 53 (R): HA 4.331 4.331 4.608 -0.277 RESID 53 (R): C 176.025 176.025 175.040 0.985 RESID 53 (R): CA 56.000 56.000 56.292 -0.292 RESID 53 (R): CB 30.547 30.547 30.552 -0.005 RESID 53 (R): H 8.234 8.234 8.269 -0.035 RESID 54 (K): N 123.180 123.180 122.552 0.628 RESID 54 (K): HA 4.294 4.294 4.529 -0.235 RESID 54 (K): C 176.467 176.467 176.300 0.167 RESID 54 (K): CA 56.354 56.354 55.586 0.768 RESID 54 (K): CB 32.904 32.904 32.736 0.168 RESID 54 (K): H 8.377 8.377 8.151 0.226 RESID 55 (E): N 121.942 121.942 119.566 2.376 RESID 55 (E): HA 4.302 4.302 3.923 0.379 RESID 55 (E): C 176.868 176.868 176.099 0.769 RESID 55 (E): CA 56.580 56.580 57.944 -1.364 RESID 55 (E): CB 30.242 30.242 29.104 1.138 RESID 55 (E): H 8.509 8.509 8.743 -0.234 RESID 56 (G): N 109.694 109.694 107.905 1.789 RESID 56 (G): C 174.144 174.144 173.203 0.941 RESID 56 (G): CA 45.117 45.117 44.777 0.340 RESID 56 (G): H 8.409 8.409 7.920 0.489 RESID 57 (I): N 119.901 119.901 118.649 1.252 RESID 57 (I): HA 4.151 4.151 3.775 0.376 RESID 57 (I): C 176.529 176.529 175.763 0.766 RESID 57 (I): CA 61.303 61.303 60.905 0.398 RESID 57 (I): CB 38.606 38.606 36.804 1.802 RESID 57 (I): H 8.025 8.025 8.406 -0.381 RESID 58 (Q): N 124.003 124.003 123.713 0.290 RESID 58 (Q): HA 4.411 4.411 4.273 0.138 RESID 58 (Q): C 176.143 176.143 176.439 -0.296 RESID 58 (Q): CA 55.731 55.731 57.678 -1.947 RESID 58 (Q): CB 29.258 29.258 28.821 0.437 RESID 58 (Q): H 8.550 8.550 8.709 -0.159 RESID 59 (T): N 115.836 115.836 108.062 7.774 RESID 59 (T): HA 4.296 4.296 4.263 0.033 RESID 59 (T): C 174.411 174.411 174.459 -0.048 RESID 59 (T): CA 61.953 61.953 60.863 1.090 RESID 59 (T): CB 69.586 69.586 68.368 1.218 RESID 59 (T): H 8.171 8.171 7.778 0.393 RESID 60 (R): N 123.534 123.534 123.638 -0.104 RESID 60 (R): HA 4.350 4.350 4.166 0.184 RESID 60 (R): C 176.071 176.071 176.139 -0.068 RESID 60 (R): CA 55.927 55.927 56.121 -0.194 RESID 60 (R): CB 30.731 30.731 29.326 1.405 RESID 60 (R): H 8.301 8.301 7.664 0.637 RESID 61 (K): N 121.266 121.266 125.041 -3.775 RESID 61 (K): HA 4.298 4.298 4.073 0.225 RESID 61 (K): C 176.325 176.325 175.472 0.853 RESID 61 (K): CA 56.296 56.296 56.801 -0.505 RESID 61 (K): CB 32.917 32.917 31.485 1.432 RESID 61 (K): H 8.146 8.146 8.448 -0.302 RESID 62 (R): N 123.156 123.156 121.806 1.350 RESID 62 (R): HA 4.328 4.328 4.366 -0.038 RESID 62 (R): C 175.275 175.275 176.417 -1.142 RESID 62 (R): CA 56.082 56.082 55.876 0.206 RESID 62 (R): CB 30.929 30.929 30.782 0.147 RESID 62 (R): H 8.391 8.391 8.374 0.017 N HA C CA CB H RESID 5 (A): ----- 0.044 ----- 0.506 0.809 ----- RESID 6 (S): -4.444 -0.237 -0.227 0.077 -0.336 0.074 RESID 7 (R): -0.930 ----- -2.100 -2.046 0.159 -0.142 RESID 8 (R): 5.350 -0.104 1.867 0.570 -1.078 0.633 RESID 9 (V): -2.730 -0.243 0.460 -0.095 2.364 -0.479 RESID 10 (G): -0.799 ----- -0.303 0.914 ----- 0.464 RESID 11 (L): -0.419 -0.141 -1.275 0.063 0.475 -0.660 RESID 12 (S): -4.346 -0.081 -1.464 -0.437 0.713 -0.844 RESID 13 (C): -0.169 -0.287 0.513 -0.013 4.441 0.406 RESID 14 (A): 0.977 -0.171 1.441 2.061 1.812 1.002 RESID 15 (N): -2.137 0.289 -0.666 1.815 1.036 0.695 RESID 16 (C): -0.422 0.272 0.791 0.317 5.361 0.806 RESID 17 (Q): -2.146 0.268 0.548 1.556 0.031 0.135 RESID 18 (T): 1.720 -0.119 -1.983 4.202 -1.637 0.530 RESID 19 (T): -6.065 0.082 -0.182 -1.804 0.423 -0.405 RESID 20 (T): 2.313 0.126 -1.367 -1.077 -0.826 0.755 RESID 21 (T): 0.652 0.037 ----- -0.422 -3.229 -0.130 RESID 22 (T): ----- -0.113 0.979 -1.171 -0.170 ----- RESID 23 (L): 2.281 -0.324 0.212 0.483 -0.107 -0.136 RESID 24 (W): -1.738 -0.381 0.752 0.165 -0.730 -0.033 RESID 25 (R): 3.252 -0.076 0.457 0.045 -1.469 0.127 RESID 26 (R): -0.307 0.243 0.353 -0.468 3.122 -0.266 RESID 27 (N): -0.320 0.037 0.546 -1.799 -0.222 0.479 RESID 28 (A): 0.253 -0.071 -0.003 0.502 -0.610 0.238 RESID 29 (E): -1.434 -0.072 -0.305 0.826 -1.046 -0.565 RESID 30 (G): -0.357 ----- -0.187 0.239 ----- 0.368 RESID 31 (E): 1.307 -0.030 -0.779 -0.031 -0.401 0.119 RESID 32 (P): ----- 0.085 -0.809 -0.124 1.329 ----- RESID 33 (V): -4.437 0.948 -0.819 -0.757 2.424 0.222 RESID 34 (C): 4.483 -0.402 -1.642 0.242 2.519 1.516 RESID 35 (N): -2.578 -0.228 -0.460 1.186 1.186 -0.446 RESID 36 (A): -1.381 -0.008 2.082 0.687 0.174 -0.425 RESID 37 (C): 5.420 -0.424 2.032 3.739 2.125 1.508 RESID 38 (G): 0.603 ----- 0.455 0.455 ----- 1.298 RESID 39 (L): 0.865 0.055 0.118 0.134 -0.178 0.366 RESID 40 (Y): 0.273 -0.149 0.172 0.376 0.975 0.016 RESID 41 (M): -2.052 -0.003 1.045 -0.989 -1.181 -0.218 RESID 42 (K): 0.175 -0.066 -0.362 0.292 0.354 0.192 RESID 43 (L): -0.998 0.043 0.236 0.230 -0.129 -0.050 RESID 44 (H): 0.784 -0.110 -0.022 1.031 0.734 0.526 RESID 45 (G): -1.277 ----- -1.198 -0.452 ----- 0.098 RESID 46 (V): -6.476 0.033 -2.841 -1.628 1.748 -0.217 RESID 47 (P): ----- -0.030 0.090 0.031 -0.336 ----- RESID 48 (R): 2.653 -0.329 0.414 0.519 2.931 0.349 RESID 49 (P): ----- -0.137 0.068 -0.556 0.050 ----- RESID 50 (L): -0.713 -0.381 0.728 -0.031 -1.268 0.208 RESID 51 (A): 0.346 -0.163 0.194 0.081 -0.770 -0.260 RESID 52 (M): -2.904 -0.189 0.788 0.225 0.563 0.164 RESID 53 (R): -0.352 -0.277 0.985 -0.292 -0.005 -0.035 RESID 54 (K): 0.628 -0.235 0.167 0.768 0.168 0.226 RESID 55 (E): 2.376 0.379 0.769 -1.364 1.138 -0.234 RESID 56 (G): 1.789 ----- 0.941 0.340 ----- 0.489 RESID 57 (I): 1.252 0.376 0.766 0.398 1.802 -0.381 RESID 58 (Q): 0.290 0.138 -0.296 -1.947 0.437 -0.159 RESID 59 (T): 7.774 0.033 -0.048 1.090 1.218 0.393 RESID 60 (R): -0.104 0.184 -0.068 -0.194 1.405 0.637 RESID 61 (K): -3.775 0.225 0.853 -0.505 1.432 -0.302 RESID 62 (R): 1.350 -0.038 -1.142 0.206 0.147 0.017 DATA CS_STAT_INFO N RMS: 2.703 ppm Count: 53 Average Difference: 0.125 +/- 2.726 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 63 Average Difference: 0.018 +/- 0.270 ppm DATA CS_STAT_INFO C RMS: 0.989 ppm Count: 56 Average Difference: -0.023 +/- 0.998 ppm DATA CS_STAT_INFO CA RMS: 1.128 ppm Count: 59 Average Difference: -0.146 +/- 1.128 ppm DATA CS_STAT_INFO CB RMS: 1.638 ppm Count: 54 Average Difference: -0.501 +/- 1.574 ppm DATA CS_STAT_INFO HN RMS: 0.530 ppm Count: 53 Average Difference: -0.164 +/- 0.509 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (M): HA 4.446 4.446 4.388 0.058 RESID 3 (M): CA 55.519 55.519 56.651 -1.132 RESID 3 (M): CB 31.326 31.326 33.748 -2.422 RESID 5 (A): HA 4.331 4.331 4.576 -0.245 RESID 5 (A): CA 52.790 52.790 51.286 1.504 RESID 5 (A): CB 18.994 18.994 21.087 -2.093 RESID 6 (S): N 114.306 114.306 117.295 -2.989 RESID 6 (S): HA 4.396 4.396 4.437 -0.041 RESID 6 (S): C 174.599 174.599 174.524 0.075 RESID 6 (S): CA 58.426 58.426 58.504 -0.078 RESID 6 (S): CB 63.600 63.600 62.610 0.990 RESID 6 (S): H 8.188 8.188 8.516 -0.328 RESID 7 (R): N 122.597 122.597 126.950 -4.353 RESID 7 (R): C 173.973 173.973 175.320 -1.347 RESID 7 (R): CA 55.973 55.973 55.894 0.079 RESID 7 (R): CB 30.636 30.636 30.942 -0.306 RESID 7 (R): H 8.174 8.174 8.019 0.155 RESID 8 (R): N 122.661 122.661 125.926 -3.265 RESID 8 (R): HA 4.345 4.345 4.824 -0.479 RESID 8 (R): C 176.078 176.078 174.971 1.107 RESID 8 (R): CA 55.944 55.944 55.254 0.690 RESID 8 (R): CB 30.600 30.600 30.294 0.306 RESID 8 (R): H 8.310 8.310 8.440 -0.130 RESID 9 (V): N 120.364 120.364 120.089 0.275 RESID 9 (V): HA 4.143 4.143 4.300 -0.157 RESID 9 (V): C 176.228 176.228 175.579 0.649 RESID 9 (V): CA 61.926 61.926 61.089 0.837 RESID 9 (V): CB 32.884 32.884 33.459 -0.575 RESID 9 (V): H 8.044 8.044 7.746 0.298 RESID 10 (G): N 112.431 112.431 111.531 0.900 RESID 10 (G): C 173.297 173.297 173.240 0.057 RESID 10 (G): CA 44.861 44.861 45.291 -0.430 RESID 10 (G): H 8.359 8.359 8.233 0.126 RESID 11 (L): N 122.163 122.163 120.893 1.270 RESID 11 (L): HA 4.020 4.020 4.414 -0.394 RESID 11 (L): C 175.329 175.329 174.417 0.912 RESID 11 (L): CA 54.681 54.681 52.376 2.305 RESID 11 (L): CB 41.985 41.985 43.528 -1.543 RESID 11 (L): H 7.791 7.791 7.901 -0.110 RESID 12 (S): N 113.571 113.571 113.393 0.178 RESID 12 (S): HA 5.008 5.008 4.657 0.351 RESID 12 (S): C 172.984 172.984 173.057 -0.073 RESID 12 (S): CA 56.015 56.015 57.226 -1.211 RESID 12 (S): CB 65.417 65.417 65.007 0.410 RESID 12 (S): H 7.370 7.370 7.899 -0.529 RESID 13 (C): N 123.033 123.033 125.844 -2.811 RESID 13 (C): HA 4.436 4.436 4.736 -0.300 RESID 13 (C): C 177.379 177.379 176.543 0.836 RESID 13 (C): CA 59.612 59.612 59.511 0.101 RESID 13 (C): CB 31.140 31.140 26.962 4.178 RESID 13 (C): H 8.847 8.847 9.118 -0.271 RESID 14 (A): N 133.515 133.515 132.213 1.302 RESID 14 (A): HA 4.166 4.166 3.995 0.171 RESID 14 (A): C 177.542 177.542 178.240 -0.698 RESID 14 (A): CA 55.009 55.009 54.810 0.199 RESID 14 (A): CB 18.984 18.984 18.902 0.081 RESID 14 (A): H 9.562 9.562 8.616 0.946 RESID 15 (N): N 116.510 116.510 116.729 -0.219 RESID 15 (N): HA 4.982 4.982 4.709 0.273 RESID 15 (N): C 174.972 174.972 175.394 -0.422 RESID 15 (N): CA 55.785 55.785 53.946 1.839 RESID 15 (N): CB 40.025 40.025 40.130 -0.105 RESID 15 (N): H 9.082 9.082 8.592 0.490 RESID 16 (C): N 118.086 118.086 118.606 -0.520 RESID 16 (C): HA 4.915 4.915 4.897 0.018 RESID 16 (C): C 176.148 176.148 175.089 1.059 RESID 16 (C): CA 59.148 59.148 57.046 2.102 RESID 16 (C): CB 33.675 33.675 28.302 5.373 RESID 16 (C): H 8.754 8.754 7.739 1.015 RESID 17 (Q): N 115.957 115.957 122.285 -6.328 RESID 17 (Q): HA 4.283 4.283 4.221 0.062 RESID 17 (Q): C 175.056 175.056 176.112 -1.056 RESID 17 (Q): CA 58.268 58.268 57.330 0.938 RESID 17 (Q): CB 25.963 25.963 27.483 -1.520 RESID 17 (Q): H 8.154 8.154 8.144 0.010 RESID 18 (T): N 116.736 116.736 116.397 0.339 RESID 18 (T): HA 4.572 4.572 4.447 0.125 RESID 18 (T): C 173.541 173.541 175.030 -1.489 RESID 18 (T): CA 63.333 63.333 62.013 1.321 RESID 18 (T): CB 68.470 68.470 69.315 -0.845 RESID 18 (T): H 8.570 8.570 8.497 0.073 RESID 19 (T): N 112.629 112.629 109.625 3.004 RESID 19 (T): HA 5.110 5.110 4.387 0.723 RESID 19 (T): C 175.052 175.052 173.318 1.734 RESID 19 (T): CA 61.201 61.201 63.378 -2.177 RESID 19 (T): CB 69.800 69.800 67.838 1.962 RESID 19 (T): H 8.210 8.210 8.010 0.200 RESID 20 (T): N 117.956 117.956 111.665 6.291 RESID 20 (T): HA 4.806 4.806 4.895 -0.089 RESID 20 (T): C 171.976 171.976 172.534 -0.558 RESID 20 (T): CA 60.247 60.247 62.458 -2.211 RESID 20 (T): CB 70.586 70.586 70.963 -0.377 RESID 20 (T): H 8.289 8.289 7.761 0.528 RESID 21 (T): N 117.356 117.356 118.280 -0.924 RESID 21 (T): HA 4.473 4.473 4.424 0.049 RESID 21 (T): CA 60.102 60.102 61.190 -1.088 RESID 21 (T): CB 67.491 67.491 69.971 -2.480 RESID 21 (T): H 7.935 7.935 8.203 -0.268 RESID 22 (T): HA 4.146 4.146 4.492 -0.346 RESID 22 (T): C 174.768 174.768 173.106 1.662 RESID 22 (T): CA 62.686 62.686 61.606 1.080 RESID 22 (T): CB 68.860 68.860 69.144 -0.284 RESID 23 (L): N 123.337 123.337 126.416 -3.079 RESID 23 (L): HA 4.335 4.335 4.028 0.307 RESID 23 (L): C 173.967 173.967 174.545 -0.578 RESID 23 (L): CA 55.281 55.281 55.340 -0.059 RESID 23 (L): CB 44.591 44.591 42.478 2.113 RESID 23 (L): H 6.977 6.977 8.366 -1.389 RESID 24 (W): N 124.656 124.656 125.529 -0.873 RESID 24 (W): HA 4.634 4.634 4.794 -0.160 RESID 24 (W): C 176.694 176.694 176.248 0.446 RESID 24 (W): CA 57.089 57.089 56.354 0.735 RESID 24 (W): CB 29.782 29.782 29.401 0.381 RESID 24 (W): H 8.410 8.410 8.143 0.267 RESID 25 (R): N 124.317 124.317 123.048 1.269 RESID 25 (R): HA 4.659 4.659 4.560 0.099 RESID 25 (R): C 175.388 175.388 175.938 -0.550 RESID 25 (R): CA 54.300 54.300 55.319 -1.018 RESID 25 (R): CB 32.756 32.756 31.846 0.910 RESID 25 (R): H 9.147 9.147 8.481 0.666 RESID 26 (R): N 119.065 119.065 119.236 -0.171 RESID 26 (R): HA 5.375 5.375 4.906 0.469 RESID 26 (R): C 176.947 176.947 176.452 0.495 RESID 26 (R): CA 54.256 54.256 54.337 -0.081 RESID 26 (R): CB 33.981 33.981 31.142 2.839 RESID 26 (R): H 8.329 8.329 8.489 -0.160 RESID 27 (N): N 121.087 121.087 121.887 -0.800 RESID 27 (N): HA 4.854 4.854 4.821 0.033 RESID 27 (N): C 177.469 177.469 176.535 0.934 RESID 27 (N): CA 50.644 50.644 52.020 -1.376 RESID 27 (N): CB 38.667 38.667 39.325 -0.658 RESID 27 (N): H 8.852 8.852 8.162 0.690 RESID 28 (A): N 121.634 121.634 120.092 1.542 RESID 28 (A): HA 4.100 4.100 4.135 -0.035 RESID 28 (A): C 178.729 178.729 178.164 0.565 RESID 28 (A): CA 54.930 54.930 54.453 0.477 RESID 28 (A): CB 18.157 18.157 18.641 -0.484 RESID 28 (A): H 8.565 8.565 8.266 0.299 RESID 29 (E): N 115.497 115.497 117.396 -1.899 RESID 29 (E): HA 4.322 4.322 4.253 0.069 RESID 29 (E): C 176.463 176.463 177.513 -1.050 RESID 29 (E): CA 56.619 56.619 56.219 0.400 RESID 29 (E): CB 29.211 29.211 30.429 -1.218 RESID 29 (E): H 7.670 7.670 7.931 -0.261 RESID 30 (G): N 107.426 107.426 107.709 -0.283 RESID 30 (G): C 174.292 174.292 174.246 0.046 RESID 30 (G): CA 45.254 45.254 44.912 0.342 RESID 30 (G): H 8.186 8.186 7.939 0.247 RESID 31 (E): N 122.429 122.429 121.470 0.959 RESID 31 (E): HA 4.624 4.624 4.664 -0.040 RESID 31 (E): C 174.006 174.006 174.299 -0.293 RESID 31 (E): CA 53.489 53.489 53.568 -0.079 RESID 31 (E): CB 29.221 29.221 29.639 -0.418 RESID 31 (E): H 8.250 8.250 8.260 -0.010 RESID 32 (P): HA 5.010 5.010 4.905 0.105 RESID 32 (P): C 176.167 176.167 176.248 -0.081 RESID 32 (P): CA 62.722 62.722 62.498 0.224 RESID 32 (P): CB 32.031 32.031 31.032 0.999 RESID 33 (V): N 114.800 114.800 120.215 -5.415 RESID 33 (V): HA 5.741 5.741 4.652 1.089 RESID 33 (V): C 174.756 174.756 175.613 -0.857 RESID 33 (V): CA 58.759 58.759 58.905 -0.146 RESID 33 (V): CB 36.799 36.799 33.866 2.933 RESID 33 (V): H 8.513 8.513 8.081 0.432 RESID 34 (C): N 121.864 121.864 119.679 2.185 RESID 34 (C): HA 4.225 4.225 4.491 -0.266 RESID 34 (C): C 174.890 174.890 176.467 -1.577 RESID 34 (C): CA 57.946 57.946 58.624 -0.678 RESID 34 (C): CB 31.054 31.054 28.662 2.392 RESID 34 (C): H 9.818 9.818 8.363 1.455 RESID 35 (N): N 118.528 118.528 120.887 -2.359 RESID 35 (N): HA 4.084 4.084 4.271 -0.186 RESID 35 (N): C 176.491 176.491 177.026 -0.535 RESID 35 (N): CA 57.609 57.609 56.657 0.952 RESID 35 (N): CB 39.471 39.471 38.152 1.319 RESID 35 (N): H 7.848 7.848 8.514 -0.666 RESID 36 (A): N 119.132 119.132 120.186 -1.054 RESID 36 (A): HA 4.138 4.138 4.152 -0.014 RESID 36 (A): C 181.983 181.983 179.918 2.065 RESID 36 (A): CA 55.564 55.564 54.873 0.691 RESID 36 (A): CB 18.382 18.382 18.297 0.085 RESID 36 (A): H 8.173 8.173 8.587 -0.414 RESID 37 (C): N 122.296 122.296 116.757 5.539 RESID 37 (C): HA 4.014 4.014 4.383 -0.369 RESID 37 (C): C 179.567 179.567 177.508 2.059 RESID 37 (C): CA 65.467 65.467 62.100 3.367 RESID 37 (C): CB 28.909 28.909 26.713 2.196 RESID 37 (C): H 9.277 9.277 7.801 1.476 RESID 38 (G): N 109.645 109.645 108.835 0.810 RESID 38 (G): C 176.325 176.325 175.931 0.394 RESID 38 (G): CA 47.455 47.455 47.033 0.422 RESID 38 (G): H 9.307 9.307 8.091 1.216 RESID 39 (L): N 123.534 123.534 122.199 1.335 RESID 39 (L): HA 4.064 4.064 3.978 0.086 RESID 39 (L): C 178.462 178.462 178.613 -0.151 RESID 39 (L): CA 57.752 57.752 57.485 0.267 RESID 39 (L): CB 41.782 41.782 41.961 -0.178 RESID 39 (L): H 8.744 8.744 7.956 0.788 RESID 40 (Y): N 119.827 119.827 119.217 0.610 RESID 40 (Y): HA 4.079 4.079 4.158 -0.079 RESID 40 (Y): C 178.192 178.192 177.544 0.648 RESID 40 (Y): CA 62.219 62.219 61.443 0.776 RESID 40 (Y): CB 39.741 39.741 38.944 0.797 RESID 40 (Y): H 7.838 7.838 7.476 0.362 RESID 41 (M): N 117.089 117.089 119.870 -2.781 RESID 41 (M): HA 4.532 4.532 4.402 0.130 RESID 41 (M): C 179.203 179.203 178.338 0.865 RESID 41 (M): CA 57.683 57.683 58.732 -1.049 RESID 41 (M): CB 31.780 31.780 32.820 -1.040 RESID 41 (M): H 7.848 7.848 8.127 -0.279 RESID 42 (K): N 120.513 120.513 120.504 0.009 RESID 42 (K): HA 4.021 4.021 4.069 -0.048 RESID 42 (K): C 177.902 177.902 177.508 0.394 RESID 42 (K): CA 58.892 58.892 58.727 0.165 RESID 42 (K): CB 32.333 32.333 31.901 0.431 RESID 42 (K): H 7.795 7.795 7.911 -0.116 RESID 43 (L): N 117.559 117.559 118.029 -0.470 RESID 43 (L): HA 4.030 4.030 4.025 0.005 RESID 43 (L): C 178.555 178.555 178.238 0.317 RESID 43 (L): CA 56.779 56.779 56.261 0.518 RESID 43 (L): CB 42.406 42.406 42.497 -0.091 RESID 43 (L): H 7.780 7.780 7.192 0.588 RESID 44 (H): N 113.809 113.809 112.710 1.099 RESID 44 (H): HA 4.653 4.653 4.746 -0.093 RESID 44 (H): C 176.699 176.699 176.423 0.276 RESID 44 (H): CA 56.739 56.739 55.572 1.167 RESID 44 (H): CB 31.966 31.966 31.239 0.727 RESID 44 (H): H 8.367 8.367 7.890 0.477 RESID 45 (G): N 108.589 108.589 109.321 -0.732 RESID 45 (G): C 172.853 172.853 173.721 -0.868 RESID 45 (G): CA 46.083 46.083 46.202 -0.119 RESID 45 (G): H 8.534 8.534 8.178 0.356 RESID 46 (V): N 112.990 112.990 118.876 -5.886 RESID 46 (V): HA 4.762 4.762 4.553 0.209 RESID 46 (V): C 171.867 171.867 174.447 -2.580 RESID 46 (V): CA 57.556 57.556 59.545 -1.989 RESID 46 (V): CB 33.456 33.456 31.514 1.942 RESID 46 (V): H 7.365 7.365 7.435 -0.070 RESID 47 (P): HA 4.615 4.615 4.756 -0.141 RESID 47 (P): C 176.310 176.310 176.730 -0.420 RESID 47 (P): CA 61.715 61.715 61.993 -0.278 RESID 47 (P): CB 32.124 32.124 32.623 -0.499 RESID 48 (R): N 123.227 123.227 120.111 3.116 RESID 48 (R): HA 3.134 3.134 3.449 -0.315 RESID 48 (R): C 174.677 174.677 174.561 0.116 RESID 48 (R): CA 54.500 54.500 55.022 -0.522 RESID 48 (R): CB 32.836 32.836 29.955 2.881 RESID 48 (R): H 8.759 8.759 8.505 0.254 RESID 49 (P): HA 4.311 4.311 4.434 -0.123 RESID 49 (P): C 176.503 176.503 176.048 0.455 RESID 49 (P): CA 62.433 62.433 62.810 -0.377 RESID 49 (P): CB 32.063 32.063 31.870 0.193 RESID 50 (L): N 122.599 122.599 125.414 -2.815 RESID 50 (L): HA 4.279 4.279 4.147 0.132 RESID 50 (L): C 177.387 177.387 178.581 -1.194 RESID 50 (L): CA 54.535 54.535 56.950 -2.415 RESID 50 (L): CB 42.345 42.345 41.551 0.794 RESID 50 (L): H 8.282 8.282 8.234 0.048 RESID 51 (A): N 123.340 123.340 121.833 1.507 RESID 51 (A): HA 4.246 4.246 4.101 0.145 RESID 51 (A): C 177.611 177.611 177.792 -0.181 RESID 51 (A): CA 52.471 52.471 53.704 -1.233 RESID 51 (A): CB 18.978 18.978 18.806 0.172 RESID 51 (A): H 8.202 8.202 8.164 0.038 RESID 52 (M): N 118.463 118.463 118.711 -0.248 RESID 52 (M): HA 4.414 4.414 4.496 -0.082 RESID 52 (M): C 175.998 175.998 175.796 0.202 RESID 52 (M): CA 55.392 55.392 54.955 0.437 RESID 52 (M): CB 32.700 32.700 32.253 0.447 RESID 52 (M): H 8.161 8.161 7.624 0.537 RESID 53 (R): N 122.298 122.298 126.912 -4.614 RESID 53 (R): HA 4.331 4.331 4.354 -0.023 RESID 53 (R): C 176.025 176.025 175.014 1.011 RESID 53 (R): CA 56.000 56.000 55.605 0.395 RESID 53 (R): CB 30.547 30.547 28.304 2.243 RESID 53 (R): H 8.234 8.234 8.754 -0.520 RESID 54 (K): N 123.180 123.180 123.175 0.005 RESID 54 (K): HA 4.294 4.294 4.320 -0.026 RESID 54 (K): C 176.467 176.467 174.724 1.743 RESID 54 (K): CA 56.354 56.354 56.275 0.079 RESID 54 (K): CB 32.904 32.904 33.880 -0.976 RESID 54 (K): H 8.377 8.377 7.662 0.715 RESID 55 (E): N 121.942 121.942 124.000 -2.058 RESID 55 (E): HA 4.302 4.302 4.507 -0.205 RESID 55 (E): C 176.868 176.868 176.742 0.126 RESID 55 (E): CA 56.580 56.580 56.366 0.214 RESID 55 (E): CB 30.242 30.242 30.268 -0.026 RESID 55 (E): H 8.509 8.509 8.581 -0.072 RESID 56 (G): N 109.694 109.694 112.459 -2.765 RESID 56 (G): C 174.144 174.144 172.739 1.405 RESID 56 (G): CA 45.117 45.117 44.881 0.236 RESID 56 (G): H 8.409 8.409 8.364 0.045 RESID 57 (I): N 119.901 119.901 122.276 -2.375 RESID 57 (I): HA 4.151 4.151 4.309 -0.159 RESID 57 (I): C 176.529 176.529 174.367 2.162 RESID 57 (I): CA 61.303 61.303 61.441 -0.138 RESID 57 (I): CB 38.606 38.606 40.505 -1.899 RESID 57 (I): H 8.025 8.025 8.057 -0.032 RESID 58 (Q): N 124.003 124.003 129.495 -5.492 RESID 58 (Q): HA 4.411 4.411 4.681 -0.270 RESID 58 (Q): C 176.143 176.143 175.263 0.880 RESID 58 (Q): CA 55.731 55.731 55.157 0.574 RESID 58 (Q): CB 29.258 29.258 28.358 0.900 RESID 58 (Q): H 8.550 8.550 8.773 -0.223 RESID 59 (T): N 115.836 115.836 117.613 -1.777 RESID 59 (T): HA 4.296 4.296 4.786 -0.490 RESID 59 (T): C 174.411 174.411 175.624 -1.213 RESID 59 (T): CA 61.953 61.953 61.270 0.682 RESID 59 (T): CB 69.586 69.586 70.273 -0.688 RESID 59 (T): H 8.171 8.171 8.075 0.096 RESID 60 (R): N 123.534 123.534 118.772 4.762 RESID 60 (R): HA 4.350 4.350 3.945 0.405 RESID 60 (R): C 176.071 176.071 176.210 -0.139 RESID 60 (R): CA 55.927 55.927 58.352 -2.425 RESID 60 (R): CB 30.731 30.731 29.164 1.567 RESID 60 (R): H 8.301 8.301 8.608 -0.307 RESID 61 (K): N 121.266 121.266 121.480 -0.214 RESID 61 (K): HA 4.298 4.298 4.554 -0.256 RESID 61 (K): C 176.325 176.325 176.363 -0.038 RESID 61 (K): CA 56.296 56.296 54.992 1.304 RESID 61 (K): CB 32.917 32.917 32.626 0.291 RESID 61 (K): H 8.146 8.146 8.081 0.065 RESID 62 (R): N 123.156 123.156 124.538 -1.382 RESID 62 (R): HA 4.328 4.328 4.239 0.089 RESID 62 (R): C 175.275 175.275 176.319 -1.044 RESID 62 (R): CA 56.082 56.082 56.929 -0.847 RESID 62 (R): CB 30.929 30.929 30.923 0.006 RESID 62 (R): H 8.391 8.391 8.922 -0.531 N HA C CA CB H RESID 5 (A): ----- -0.245 ----- 1.504 -2.093 ----- RESID 6 (S): -2.989 -0.041 0.075 -0.078 0.990 -0.328 RESID 7 (R): -4.353 ----- -1.347 0.079 -0.306 0.155 RESID 8 (R): -3.265 -0.479 1.107 0.690 0.306 -0.130 RESID 9 (V): 0.275 -0.157 0.649 0.837 -0.575 0.298 RESID 10 (G): 0.900 ----- 0.057 -0.430 ----- 0.126 RESID 11 (L): 1.270 -0.394 0.912 2.305 -1.543 -0.110 RESID 12 (S): 0.178 0.351 -0.073 -1.211 0.410 -0.529 RESID 13 (C): -2.811 -0.300 0.836 0.101 4.178 -0.271 RESID 14 (A): 1.302 0.171 -0.698 0.199 0.081 0.946 RESID 15 (N): -0.219 0.273 -0.422 1.839 -0.105 0.490 RESID 16 (C): -0.520 0.018 1.059 2.102 5.373 1.015 RESID 17 (Q): -6.328 0.062 -1.056 0.938 -1.520 0.010 RESID 18 (T): 0.339 0.125 -1.489 1.321 -0.845 0.073 RESID 19 (T): 3.004 0.723 1.734 -2.177 1.962 0.200 RESID 20 (T): 6.291 -0.089 -0.558 -2.211 -0.377 0.528 RESID 21 (T): -0.924 0.049 ----- -1.088 -2.480 -0.268 RESID 22 (T): ----- -0.346 1.662 1.080 -0.284 ----- RESID 23 (L): -3.079 0.307 -0.578 -0.059 2.113 -1.389 RESID 24 (W): -0.873 -0.160 0.446 0.735 0.381 0.267 RESID 25 (R): 1.269 0.099 -0.550 -1.018 0.910 0.666 RESID 26 (R): -0.171 0.469 0.495 -0.081 2.839 -0.160 RESID 27 (N): -0.800 0.033 0.934 -1.376 -0.658 0.690 RESID 28 (A): 1.542 -0.035 0.565 0.477 -0.484 0.299 RESID 29 (E): -1.899 0.069 -1.050 0.400 -1.218 -0.261 RESID 30 (G): -0.283 ----- 0.046 0.342 ----- 0.247 RESID 31 (E): 0.959 -0.040 -0.293 -0.079 -0.418 -0.010 RESID 32 (P): ----- 0.105 -0.081 0.224 0.999 ----- RESID 33 (V): -5.415 1.089 -0.857 -0.146 2.933 0.432 RESID 34 (C): 2.185 -0.266 -1.577 -0.678 2.392 1.455 RESID 35 (N): -2.359 -0.186 -0.535 0.952 1.319 -0.666 RESID 36 (A): -1.054 -0.014 2.065 0.691 0.085 -0.414 RESID 37 (C): 5.539 -0.369 2.059 3.367 2.196 1.476 RESID 38 (G): 0.810 ----- 0.394 0.422 ----- 1.216 RESID 39 (L): 1.335 0.086 -0.151 0.267 -0.178 0.788 RESID 40 (Y): 0.610 -0.079 0.648 0.776 0.797 0.362 RESID 41 (M): -2.781 0.130 0.865 -1.049 -1.040 -0.279 RESID 42 (K): 0.009 -0.048 0.394 0.165 0.431 -0.116 RESID 43 (L): -0.470 0.005 0.317 0.518 -0.091 0.588 RESID 44 (H): 1.099 -0.093 0.276 1.167 0.727 0.477 RESID 45 (G): -0.732 ----- -0.868 -0.119 ----- 0.356 RESID 46 (V): -5.886 0.209 -2.580 -1.989 1.942 -0.070 RESID 47 (P): ----- -0.141 -0.420 -0.278 -0.499 ----- RESID 48 (R): 3.116 -0.315 0.116 -0.522 2.881 0.254 RESID 49 (P): ----- -0.123 0.455 -0.377 0.193 ----- RESID 50 (L): -2.815 0.132 -1.194 -2.415 0.794 0.048 RESID 51 (A): 1.507 0.145 -0.181 -1.233 0.172 0.038 RESID 52 (M): -0.248 -0.082 0.202 0.437 0.447 0.537 RESID 53 (R): -4.614 -0.023 1.011 0.395 2.243 -0.520 RESID 54 (K): 0.005 -0.026 1.743 0.079 -0.976 0.715 RESID 55 (E): -2.058 -0.205 0.126 0.214 -0.026 -0.072 RESID 56 (G): -2.765 ----- 1.405 0.236 ----- 0.045 RESID 57 (I): -2.375 -0.159 2.162 -0.138 -1.899 -0.032 RESID 58 (Q): -5.492 -0.270 0.880 0.574 0.900 -0.223 RESID 59 (T): -1.777 -0.490 -1.213 0.682 -0.688 0.096 RESID 60 (R): 4.762 0.405 -0.139 -2.425 1.567 -0.307 RESID 61 (K): -0.214 -0.256 -0.038 1.304 0.291 0.065 RESID 62 (R): -1.382 0.089 -1.044 -0.847 0.006 -0.531 DATA CS_STAT_INFO N RMS: 2.732 ppm Count: 53 Average Difference: 0.616 +/- 2.687 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 63 Average Difference: -0.023 +/- 0.291 ppm DATA CS_STAT_INFO C RMS: 1.007 ppm Count: 56 Average Difference: -0.120 +/- 1.009 ppm DATA CS_STAT_INFO CA RMS: 1.138 ppm Count: 59 Average Difference: -0.072 +/- 1.145 ppm DATA CS_STAT_INFO CB RMS: 1.614 ppm Count: 54 Average Difference: -0.410 +/- 1.576 ppm DATA CS_STAT_INFO HN RMS: 0.550 ppm Count: 53 Average Difference: -0.156 +/- 0.533 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (M): HA 4.446 4.446 4.545 -0.099 RESID 3 (M): CA 55.519 55.519 55.171 0.348 RESID 3 (M): CB 31.326 31.326 34.758 -3.432 RESID 5 (A): HA 4.331 4.331 4.275 0.056 RESID 5 (A): CA 52.790 52.790 52.289 0.501 RESID 5 (A): CB 18.994 18.994 18.348 0.646 RESID 6 (S): N 114.306 114.306 121.518 -7.212 RESID 6 (S): HA 4.396 4.396 4.464 -0.068 RESID 6 (S): C 174.599 174.599 174.171 0.428 RESID 6 (S): CA 58.426 58.426 58.048 0.378 RESID 6 (S): CB 63.600 63.600 61.831 1.769 RESID 6 (S): H 8.188 8.188 8.526 -0.338 RESID 7 (R): N 122.597 122.597 122.934 -0.337 RESID 7 (R): C 173.973 173.973 175.789 -1.816 RESID 7 (R): CA 55.973 55.973 55.574 0.399 RESID 7 (R): CB 30.636 30.636 29.627 1.009 RESID 7 (R): H 8.174 8.174 7.748 0.426 RESID 8 (R): N 122.661 122.661 121.491 1.170 RESID 8 (R): HA 4.345 4.345 4.319 0.026 RESID 8 (R): C 176.078 176.078 175.885 0.193 RESID 8 (R): CA 55.944 55.944 55.755 0.189 RESID 8 (R): CB 30.600 30.600 30.919 -0.320 RESID 8 (R): H 8.310 8.310 7.607 0.703 RESID 9 (V): N 120.364 120.364 122.853 -2.489 RESID 9 (V): HA 4.143 4.143 4.117 0.026 RESID 9 (V): C 176.228 176.228 176.667 -0.439 RESID 9 (V): CA 61.926 61.926 62.826 -0.900 RESID 9 (V): CB 32.884 32.884 32.255 0.629 RESID 9 (V): H 8.044 8.044 8.421 -0.377 RESID 10 (G): N 112.431 112.431 113.533 -1.102 RESID 10 (G): C 173.297 173.297 173.363 -0.066 RESID 10 (G): CA 44.861 44.861 44.132 0.729 RESID 10 (G): H 8.359 8.359 8.045 0.314 RESID 11 (L): N 122.163 122.163 121.216 0.947 RESID 11 (L): HA 4.020 4.020 4.366 -0.346 RESID 11 (L): C 175.329 175.329 176.695 -1.366 RESID 11 (L): CA 54.681 54.681 54.211 0.470 RESID 11 (L): CB 41.985 41.985 42.157 -0.172 RESID 11 (L): H 7.791 7.791 8.263 -0.472 RESID 12 (S): N 113.571 113.571 114.155 -0.584 RESID 12 (S): HA 5.008 5.008 4.690 0.318 RESID 12 (S): C 172.984 172.984 173.885 -0.901 RESID 12 (S): CA 56.015 56.015 56.587 -0.572 RESID 12 (S): CB 65.417 65.417 64.777 0.640 RESID 12 (S): H 7.370 7.370 7.875 -0.505 RESID 13 (C): N 123.033 123.033 123.514 -0.481 RESID 13 (C): HA 4.436 4.436 4.833 -0.397 RESID 13 (C): C 177.379 177.379 176.716 0.663 RESID 13 (C): CA 59.612 59.612 59.281 0.331 RESID 13 (C): CB 31.140 31.140 26.493 4.647 RESID 13 (C): H 8.847 8.847 8.470 0.377 RESID 14 (A): N 133.515 133.515 132.540 0.975 RESID 14 (A): HA 4.166 4.166 4.262 -0.096 RESID 14 (A): C 177.542 177.542 175.761 1.781 RESID 14 (A): CA 55.009 55.009 52.852 2.157 RESID 14 (A): CB 18.984 18.984 17.004 1.980 RESID 14 (A): H 9.562 9.562 8.348 1.214 RESID 15 (N): N 116.510 116.510 117.101 -0.591 RESID 15 (N): HA 4.982 4.982 4.816 0.166 RESID 15 (N): C 174.972 174.972 175.244 -0.272 RESID 15 (N): CA 55.785 55.785 54.908 0.877 RESID 15 (N): CB 40.025 40.025 39.259 0.766 RESID 15 (N): H 9.082 9.082 8.006 1.076 RESID 16 (C): N 118.086 118.086 118.820 -0.734 RESID 16 (C): HA 4.915 4.915 4.704 0.211 RESID 16 (C): C 176.148 176.148 175.072 1.076 RESID 16 (C): CA 59.148 59.148 57.776 1.372 RESID 16 (C): CB 33.675 33.675 28.956 4.719 RESID 16 (C): H 8.754 8.754 7.880 0.874 RESID 17 (Q): N 115.957 115.957 115.151 0.806 RESID 17 (Q): HA 4.283 4.283 4.037 0.246 RESID 17 (Q): C 175.056 175.056 175.357 -0.301 RESID 17 (Q): CA 58.268 58.268 57.416 0.852 RESID 17 (Q): CB 25.963 25.963 26.613 -0.650 RESID 17 (Q): H 8.154 8.154 8.202 -0.048 RESID 18 (T): N 116.736 116.736 114.513 2.223 RESID 18 (T): HA 4.572 4.572 4.324 0.248 RESID 18 (T): C 173.541 173.541 176.144 -2.603 RESID 18 (T): CA 63.333 63.333 62.681 0.652 RESID 18 (T): CB 68.470 68.470 69.680 -1.210 RESID 18 (T): H 8.570 8.570 7.498 1.072 RESID 19 (T): N 112.629 112.629 119.552 -6.923 RESID 19 (T): HA 5.110 5.110 5.041 0.069 RESID 19 (T): C 175.052 175.052 175.424 -0.372 RESID 19 (T): CA 61.201 61.201 62.224 -1.023 RESID 19 (T): CB 69.800 69.800 69.335 0.465 RESID 19 (T): H 8.210 8.210 8.400 -0.190 RESID 20 (T): N 117.956 117.956 117.968 -0.012 RESID 20 (T): HA 4.806 4.806 4.507 0.299 RESID 20 (T): C 171.976 171.976 173.918 -1.942 RESID 20 (T): CA 60.247 60.247 62.436 -2.189 RESID 20 (T): CB 70.586 70.586 68.063 2.523 RESID 20 (T): H 8.289 8.289 7.615 0.674 RESID 21 (T): N 117.356 117.356 120.036 -2.680 RESID 21 (T): HA 4.473 4.473 4.425 0.048 RESID 21 (T): CA 60.102 60.102 60.994 -0.892 RESID 21 (T): CB 67.491 67.491 70.228 -2.736 RESID 21 (T): H 7.935 7.935 7.626 0.309 RESID 22 (T): HA 4.146 4.146 4.310 -0.164 RESID 22 (T): C 174.768 174.768 173.883 0.885 RESID 22 (T): CA 62.686 62.686 63.526 -0.840 RESID 22 (T): CB 68.860 68.860 69.040 -0.180 RESID 23 (L): N 123.337 123.337 122.983 0.354 RESID 23 (L): HA 4.335 4.335 4.652 -0.317 RESID 23 (L): C 173.967 173.967 174.463 -0.496 RESID 23 (L): CA 55.281 55.281 54.012 1.269 RESID 23 (L): CB 44.591 44.591 43.418 1.173 RESID 23 (L): H 6.977 6.977 7.213 -0.236 RESID 24 (W): N 124.656 124.656 128.627 -3.971 RESID 24 (W): HA 4.634 4.634 5.040 -0.406 RESID 24 (W): C 176.694 176.694 176.046 0.648 RESID 24 (W): CA 57.089 57.089 56.756 0.333 RESID 24 (W): CB 29.782 29.782 30.230 -0.448 RESID 24 (W): H 8.410 8.410 8.694 -0.284 RESID 25 (R): N 124.317 124.317 123.554 0.763 RESID 25 (R): HA 4.659 4.659 4.785 -0.126 RESID 25 (R): C 175.388 175.388 175.360 0.028 RESID 25 (R): CA 54.300 54.300 54.774 -0.474 RESID 25 (R): CB 32.756 32.756 32.740 0.016 RESID 25 (R): H 9.147 9.147 8.518 0.629 RESID 26 (R): N 119.065 119.065 117.666 1.399 RESID 26 (R): HA 5.375 5.375 5.127 0.248 RESID 26 (R): C 176.947 176.947 175.866 1.081 RESID 26 (R): CA 54.256 54.256 54.727 -0.471 RESID 26 (R): CB 33.981 33.981 33.078 0.903 RESID 26 (R): H 8.329 8.329 8.403 -0.074 RESID 27 (N): N 121.087 121.087 120.512 0.575 RESID 27 (N): HA 4.854 4.854 4.813 0.041 RESID 27 (N): C 177.469 177.469 176.062 1.407 RESID 27 (N): CA 50.644 50.644 52.108 -1.464 RESID 27 (N): CB 38.667 38.667 39.081 -0.414 RESID 27 (N): H 8.852 8.852 8.125 0.727 RESID 28 (A): N 121.634 121.634 120.709 0.925 RESID 28 (A): HA 4.100 4.100 4.162 -0.062 RESID 28 (A): C 178.729 178.729 178.929 -0.200 RESID 28 (A): CA 54.930 54.930 54.310 0.620 RESID 28 (A): CB 18.157 18.157 18.721 -0.564 RESID 28 (A): H 8.565 8.565 8.716 -0.151 RESID 29 (E): N 115.497 115.497 117.942 -2.445 RESID 29 (E): HA 4.322 4.322 4.272 0.050 RESID 29 (E): C 176.463 176.463 177.534 -1.071 RESID 29 (E): CA 56.619 56.619 56.314 0.305 RESID 29 (E): CB 29.211 29.211 29.959 -0.748 RESID 29 (E): H 7.670 7.670 8.155 -0.485 RESID 30 (G): N 107.426 107.426 108.613 -1.187 RESID 30 (G): C 174.292 174.292 173.735 0.557 RESID 30 (G): CA 45.254 45.254 44.968 0.286 RESID 30 (G): H 8.186 8.186 7.851 0.335 RESID 31 (E): N 122.429 122.429 120.431 1.998 RESID 31 (E): HA 4.624 4.624 4.706 -0.082 RESID 31 (E): C 174.006 174.006 174.556 -0.550 RESID 31 (E): CA 53.489 53.489 53.155 0.334 RESID 31 (E): CB 29.221 29.221 30.150 -0.929 RESID 31 (E): H 8.250 8.250 8.296 -0.046 RESID 32 (P): HA 5.010 5.010 4.735 0.275 RESID 32 (P): C 176.167 176.167 176.582 -0.415 RESID 32 (P): CA 62.722 62.722 62.817 -0.095 RESID 32 (P): CB 32.031 32.031 30.797 1.234 RESID 33 (V): N 114.800 114.800 119.679 -4.879 RESID 33 (V): HA 5.741 5.741 4.562 1.179 RESID 33 (V): C 174.756 174.756 175.713 -0.957 RESID 33 (V): CA 58.759 58.759 59.178 -0.419 RESID 33 (V): CB 36.799 36.799 33.376 3.424 RESID 33 (V): H 8.513 8.513 7.892 0.621 RESID 34 (C): N 121.864 121.864 118.636 3.228 RESID 34 (C): HA 4.225 4.225 4.254 -0.029 RESID 34 (C): C 174.890 174.890 176.529 -1.639 RESID 34 (C): CA 57.946 57.946 58.349 -0.403 RESID 34 (C): CB 31.054 31.054 28.474 2.580 RESID 34 (C): H 9.818 9.818 8.250 1.568 RESID 35 (N): N 118.528 118.528 120.881 -2.353 RESID 35 (N): HA 4.084 4.084 4.242 -0.158 RESID 35 (N): C 176.491 176.491 177.065 -0.574 RESID 35 (N): CA 57.609 57.609 56.603 1.006 RESID 35 (N): CB 39.471 39.471 38.090 1.381 RESID 35 (N): H 7.848 7.848 8.179 -0.331 RESID 36 (A): N 119.132 119.132 120.460 -1.328 RESID 36 (A): HA 4.138 4.138 4.143 -0.005 RESID 36 (A): C 181.983 181.983 179.704 2.279 RESID 36 (A): CA 55.564 55.564 54.778 0.786 RESID 36 (A): CB 18.382 18.382 18.188 0.194 RESID 36 (A): H 8.173 8.173 8.530 -0.357 RESID 37 (C): N 122.296 122.296 116.490 5.806 RESID 37 (C): HA 4.014 4.014 4.437 -0.423 RESID 37 (C): C 179.567 179.567 177.388 2.179 RESID 37 (C): CA 65.467 65.467 61.861 3.606 RESID 37 (C): CB 28.909 28.909 27.208 1.701 RESID 37 (C): H 9.277 9.277 7.660 1.617 RESID 38 (G): N 109.645 109.645 108.462 1.183 RESID 38 (G): C 176.325 176.325 175.892 0.433 RESID 38 (G): CA 47.455 47.455 46.849 0.606 RESID 38 (G): H 9.307 9.307 7.978 1.329 RESID 39 (L): N 123.534 123.534 121.785 1.749 RESID 39 (L): HA 4.064 4.064 3.982 0.082 RESID 39 (L): C 178.462 178.462 178.595 -0.133 RESID 39 (L): CA 57.752 57.752 57.558 0.194 RESID 39 (L): CB 41.782 41.782 41.956 -0.174 RESID 39 (L): H 8.744 8.744 8.120 0.624 RESID 40 (Y): N 119.827 119.827 118.694 1.133 RESID 40 (Y): HA 4.079 4.079 4.232 -0.153 RESID 40 (Y): C 178.192 178.192 177.615 0.577 RESID 40 (Y): CA 62.219 62.219 61.391 0.828 RESID 40 (Y): CB 39.741 39.741 38.469 1.272 RESID 40 (Y): H 7.838 7.838 7.490 0.348 RESID 41 (M): N 117.089 117.089 117.542 -0.453 RESID 41 (M): HA 4.532 4.532 4.345 0.187 RESID 41 (M): C 179.203 179.203 178.196 1.007 RESID 41 (M): CA 57.683 57.683 58.677 -0.994 RESID 41 (M): CB 31.780 31.780 32.684 -0.904 RESID 41 (M): H 7.848 7.848 7.672 0.176 RESID 42 (K): N 120.513 120.513 120.018 0.495 RESID 42 (K): HA 4.021 4.021 4.145 -0.124 RESID 42 (K): C 177.902 177.902 178.137 -0.235 RESID 42 (K): CA 58.892 58.892 58.425 0.467 RESID 42 (K): CB 32.333 32.333 32.006 0.327 RESID 42 (K): H 7.795 7.795 7.600 0.195 RESID 43 (L): N 117.559 117.559 118.908 -1.349 RESID 43 (L): HA 4.030 4.030 4.007 0.023 RESID 43 (L): C 178.555 178.555 178.505 0.050 RESID 43 (L): CA 56.779 56.779 56.756 0.023 RESID 43 (L): CB 42.406 42.406 42.593 -0.187 RESID 43 (L): H 7.780 7.780 7.527 0.253 RESID 44 (H): N 113.809 113.809 112.132 1.677 RESID 44 (H): HA 4.653 4.653 4.772 -0.119 RESID 44 (H): C 176.699 176.699 176.263 0.436 RESID 44 (H): CA 56.739 56.739 55.979 0.760 RESID 44 (H): CB 31.966 31.966 31.813 0.153 RESID 44 (H): H 8.367 8.367 8.199 0.168 RESID 45 (G): N 108.589 108.589 109.327 -0.738 RESID 45 (G): C 172.853 172.853 173.370 -0.517 RESID 45 (G): CA 46.083 46.083 46.001 0.082 RESID 45 (G): H 8.534 8.534 8.096 0.438 RESID 46 (V): N 112.990 112.990 116.487 -3.497 RESID 46 (V): HA 4.762 4.762 4.786 -0.024 RESID 46 (V): C 171.867 171.867 174.549 -2.682 RESID 46 (V): CA 57.556 57.556 58.084 -0.528 RESID 46 (V): CB 33.456 33.456 32.409 1.047 RESID 46 (V): H 7.365 7.365 7.709 -0.344 RESID 47 (P): HA 4.615 4.615 4.737 -0.122 RESID 47 (P): C 176.310 176.310 176.038 0.272 RESID 47 (P): CA 61.715 61.715 61.303 0.412 RESID 47 (P): CB 32.124 32.124 32.724 -0.599 RESID 48 (R): N 123.227 123.227 119.975 3.252 RESID 48 (R): HA 3.134 3.134 4.012 -0.878 RESID 48 (R): C 174.677 174.677 174.306 0.371 RESID 48 (R): CA 54.500 54.500 54.529 -0.029 RESID 48 (R): CB 32.836 32.836 30.400 2.436 RESID 48 (R): H 8.759 8.759 8.325 0.434 RESID 49 (P): HA 4.311 4.311 4.350 -0.039 RESID 49 (P): C 176.503 176.503 176.675 -0.172 RESID 49 (P): CA 62.433 62.433 62.499 -0.066 RESID 49 (P): CB 32.063 32.063 32.152 -0.089 RESID 50 (L): N 122.599 122.599 122.717 -0.118 RESID 50 (L): HA 4.279 4.279 4.433 -0.154 RESID 50 (L): C 177.387 177.387 177.635 -0.248 RESID 50 (L): CA 54.535 54.535 54.924 -0.389 RESID 50 (L): CB 42.345 42.345 42.943 -0.598 RESID 50 (L): H 8.282 8.282 8.268 0.014 RESID 51 (A): N 123.340 123.340 125.926 -2.586 RESID 51 (A): HA 4.246 4.246 4.386 -0.140 RESID 51 (A): C 177.611 177.611 177.400 0.211 RESID 51 (A): CA 52.471 52.471 52.411 0.060 RESID 51 (A): CB 18.978 18.978 19.296 -0.318 RESID 51 (A): H 8.202 8.202 8.394 -0.192 RESID 52 (M): N 118.463 118.463 120.158 -1.695 RESID 52 (M): HA 4.414 4.414 4.321 0.093 RESID 52 (M): C 175.998 175.998 175.790 0.208 RESID 52 (M): CA 55.392 55.392 56.164 -0.772 RESID 52 (M): CB 32.700 32.700 32.497 0.203 RESID 52 (M): H 8.161 8.161 7.765 0.396 RESID 53 (R): N 122.298 122.298 125.182 -2.884 RESID 53 (R): HA 4.331 4.331 4.505 -0.174 RESID 53 (R): C 176.025 176.025 176.066 -0.041 RESID 53 (R): CA 56.000 56.000 56.320 -0.320 RESID 53 (R): CB 30.547 30.547 31.429 -0.882 RESID 53 (R): H 8.234 8.234 8.350 -0.116 RESID 54 (K): N 123.180 123.180 121.014 2.166 RESID 54 (K): HA 4.294 4.294 4.299 -0.005 RESID 54 (K): C 176.467 176.467 176.406 0.061 RESID 54 (K): CA 56.354 56.354 56.405 -0.051 RESID 54 (K): CB 32.904 32.904 32.286 0.618 RESID 54 (K): H 8.377 8.377 8.100 0.277 RESID 55 (E): N 121.942 121.942 120.088 1.854 RESID 55 (E): HA 4.302 4.302 4.064 0.238 RESID 55 (E): C 176.868 176.868 176.721 0.147 RESID 55 (E): CA 56.580 56.580 56.523 0.057 RESID 55 (E): CB 30.242 30.242 29.582 0.660 RESID 55 (E): H 8.509 8.509 8.817 -0.308 RESID 56 (G): N 109.694 109.694 108.253 1.441 RESID 56 (G): C 174.144 174.144 174.152 -0.008 RESID 56 (G): CA 45.117 45.117 44.914 0.203 RESID 56 (G): H 8.409 8.409 8.162 0.247 RESID 57 (I): N 119.901 119.901 124.675 -4.774 RESID 57 (I): HA 4.151 4.151 4.507 -0.356 RESID 57 (I): C 176.529 176.529 175.503 1.026 RESID 57 (I): CA 61.303 61.303 60.026 1.277 RESID 57 (I): CB 38.606 38.606 37.643 0.963 RESID 57 (I): H 8.025 8.025 7.895 0.130 RESID 58 (Q): N 124.003 124.003 127.430 -3.427 RESID 58 (Q): HA 4.411 4.411 4.310 0.101 RESID 58 (Q): C 176.143 176.143 176.028 0.115 RESID 58 (Q): CA 55.731 55.731 56.329 -0.598 RESID 58 (Q): CB 29.258 29.258 29.188 0.070 RESID 58 (Q): H 8.550 8.550 8.563 -0.013 RESID 59 (T): N 115.836 115.836 113.074 2.762 RESID 59 (T): HA 4.296 4.296 4.469 -0.173 RESID 59 (T): C 174.411 174.411 174.753 -0.342 RESID 59 (T): CA 61.953 61.953 62.128 -0.175 RESID 59 (T): CB 69.586 69.586 68.124 1.462 RESID 59 (T): H 8.171 8.171 7.770 0.401 RESID 60 (R): N 123.534 123.534 125.868 -2.334 RESID 60 (R): HA 4.350 4.350 4.408 -0.058 RESID 60 (R): C 176.071 176.071 175.053 1.018 RESID 60 (R): CA 55.927 55.927 55.188 0.739 RESID 60 (R): CB 30.731 30.731 31.004 -0.273 RESID 60 (R): H 8.301 8.301 7.971 0.330 RESID 61 (K): N 121.266 121.266 120.628 0.638 RESID 61 (K): HA 4.298 4.298 4.138 0.160 RESID 61 (K): C 176.325 176.325 175.795 0.530 RESID 61 (K): CA 56.296 56.296 57.031 -0.735 RESID 61 (K): CB 32.917 32.917 32.211 0.706 RESID 61 (K): H 8.146 8.146 8.166 -0.020 RESID 62 (R): N 123.156 123.156 122.761 0.395 RESID 62 (R): HA 4.328 4.328 4.608 -0.280 RESID 62 (R): C 175.275 175.275 175.835 -0.560 RESID 62 (R): CA 56.082 56.082 55.119 0.963 RESID 62 (R): CB 30.929 30.929 31.303 -0.374 RESID 62 (R): H 8.391 8.391 8.475 -0.084 N HA C CA CB H RESID 5 (A): ----- 0.056 ----- 0.501 0.646 ----- RESID 6 (S): -7.212 -0.068 0.428 0.378 1.769 -0.338 RESID 7 (R): -0.337 ----- -1.816 0.399 1.009 0.426 RESID 8 (R): 1.170 0.026 0.193 0.189 -0.320 0.703 RESID 9 (V): -2.489 0.026 -0.439 -0.900 0.629 -0.377 RESID 10 (G): -1.102 ----- -0.066 0.729 ----- 0.314 RESID 11 (L): 0.947 -0.346 -1.366 0.470 -0.172 -0.472 RESID 12 (S): -0.584 0.318 -0.901 -0.572 0.640 -0.505 RESID 13 (C): -0.481 -0.397 0.663 0.331 4.647 0.377 RESID 14 (A): 0.975 -0.096 1.781 2.157 1.980 1.214 RESID 15 (N): -0.591 0.166 -0.272 0.877 0.766 1.076 RESID 16 (C): -0.734 0.211 1.076 1.372 4.719 0.874 RESID 17 (Q): 0.806 0.246 -0.301 0.852 -0.650 -0.048 RESID 18 (T): 2.223 0.248 -2.603 0.652 -1.210 1.072 RESID 19 (T): -6.923 0.069 -0.372 -1.023 0.465 -0.190 RESID 20 (T): -0.012 0.299 -1.942 -2.189 2.523 0.674 RESID 21 (T): -2.680 0.048 ----- -0.892 -2.736 0.309 RESID 22 (T): ----- -0.164 0.885 -0.840 -0.180 ----- RESID 23 (L): 0.354 -0.317 -0.496 1.269 1.173 -0.236 RESID 24 (W): -3.971 -0.406 0.648 0.333 -0.448 -0.284 RESID 25 (R): 0.763 -0.126 0.028 -0.474 0.016 0.629 RESID 26 (R): 1.399 0.248 1.081 -0.471 0.903 -0.074 RESID 27 (N): 0.575 0.041 1.407 -1.464 -0.414 0.727 RESID 28 (A): 0.925 -0.062 -0.200 0.620 -0.564 -0.151 RESID 29 (E): -2.445 0.050 -1.071 0.305 -0.748 -0.485 RESID 30 (G): -1.187 ----- 0.557 0.286 ----- 0.335 RESID 31 (E): 1.998 -0.082 -0.550 0.334 -0.929 -0.046 RESID 32 (P): ----- 0.275 -0.415 -0.095 1.234 ----- RESID 33 (V): -4.879 1.179 -0.957 -0.419 3.424 0.621 RESID 34 (C): 3.228 -0.029 -1.639 -0.403 2.580 1.568 RESID 35 (N): -2.353 -0.158 -0.574 1.006 1.381 -0.331 RESID 36 (A): -1.328 -0.005 2.279 0.786 0.194 -0.357 RESID 37 (C): 5.806 -0.423 2.179 3.606 1.701 1.617 RESID 38 (G): 1.183 ----- 0.433 0.606 ----- 1.329 RESID 39 (L): 1.749 0.082 -0.133 0.194 -0.174 0.624 RESID 40 (Y): 1.133 -0.153 0.577 0.828 1.272 0.348 RESID 41 (M): -0.453 0.187 1.007 -0.994 -0.904 0.176 RESID 42 (K): 0.495 -0.124 -0.235 0.467 0.327 0.195 RESID 43 (L): -1.349 0.023 0.050 0.023 -0.187 0.253 RESID 44 (H): 1.677 -0.119 0.436 0.760 0.153 0.168 RESID 45 (G): -0.738 ----- -0.517 0.082 ----- 0.438 RESID 46 (V): -3.497 -0.024 -2.682 -0.528 1.047 -0.344 RESID 47 (P): ----- -0.122 0.272 0.412 -0.599 ----- RESID 48 (R): 3.252 -0.878 0.371 -0.029 2.436 0.434 RESID 49 (P): ----- -0.039 -0.172 -0.066 -0.089 ----- RESID 50 (L): -0.118 -0.154 -0.248 -0.389 -0.598 0.014 RESID 51 (A): -2.586 -0.140 0.211 0.060 -0.318 -0.192 RESID 52 (M): -1.695 0.093 0.208 -0.772 0.203 0.396 RESID 53 (R): -2.884 -0.174 -0.041 -0.320 -0.882 -0.116 RESID 54 (K): 2.166 -0.005 0.061 -0.051 0.618 0.277 RESID 55 (E): 1.854 0.238 0.147 0.057 0.660 -0.308 RESID 56 (G): 1.441 ----- -0.008 0.203 ----- 0.247 RESID 57 (I): -4.774 -0.356 1.026 1.277 0.963 0.130 RESID 58 (Q): -3.427 0.101 0.115 -0.598 0.070 -0.013 RESID 59 (T): 2.762 -0.173 -0.342 -0.175 1.462 0.401 RESID 60 (R): -2.334 -0.058 1.018 0.739 -0.273 0.330 RESID 61 (K): 0.638 0.160 0.530 -0.735 0.706 -0.020 RESID 62 (R): 0.395 -0.280 -0.560 0.963 -0.374 -0.084 DATA CS_STAT_INFO N RMS: 2.539 ppm Count: 53 Average Difference: 0.439 +/- 2.524 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 63 Average Difference: 0.002 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 0.991 ppm Count: 56 Average Difference: 0.022 +/- 0.999 ppm DATA CS_STAT_INFO CA RMS: 0.890 ppm Count: 59 Average Difference: -0.171 +/- 0.881 ppm DATA CS_STAT_INFO CB RMS: 1.531 ppm Count: 54 Average Difference: -0.484 +/- 1.466 ppm DATA CS_STAT_INFO HN RMS: 0.576 ppm Count: 53 Average Difference: -0.251 +/- 0.523 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (M): HA 4.446 4.446 4.505 -0.059 RESID 3 (M): CA 55.519 55.519 55.280 0.239 RESID 3 (M): CB 31.326 31.326 32.424 -1.098 RESID 5 (A): HA 4.331 4.331 4.418 -0.087 RESID 5 (A): CA 52.790 52.790 51.551 1.239 RESID 5 (A): CB 18.994 18.994 19.165 -0.171 RESID 6 (S): N 114.306 114.306 115.718 -1.412 RESID 6 (S): HA 4.396 4.396 4.448 -0.052 RESID 6 (S): C 174.599 174.599 174.578 0.021 RESID 6 (S): CA 58.426 58.426 58.673 -0.247 RESID 6 (S): CB 63.600 63.600 63.187 0.413 RESID 6 (S): H 8.188 8.188 7.906 0.282 RESID 7 (R): N 122.597 122.597 125.405 -2.808 RESID 7 (R): C 173.973 173.973 176.411 -2.438 RESID 7 (R): CA 55.973 55.973 56.356 -0.383 RESID 7 (R): CB 30.636 30.636 30.836 -0.200 RESID 7 (R): H 8.174 8.174 8.467 -0.293 RESID 8 (R): N 122.661 122.661 126.229 -3.568 RESID 8 (R): HA 4.345 4.345 4.194 0.151 RESID 8 (R): C 176.078 176.078 176.176 -0.098 RESID 8 (R): CA 55.944 55.944 56.324 -0.380 RESID 8 (R): CB 30.600 30.600 29.889 0.711 RESID 8 (R): H 8.310 8.310 8.614 -0.304 RESID 9 (V): N 120.364 120.364 127.875 -7.511 RESID 9 (V): HA 4.143 4.143 4.020 0.123 RESID 9 (V): C 176.228 176.228 175.981 0.247 RESID 9 (V): CA 61.926 61.926 63.257 -1.331 RESID 9 (V): CB 32.884 32.884 30.611 2.272 RESID 9 (V): H 8.044 8.044 8.459 -0.415 RESID 10 (G): N 112.431 112.431 113.792 -1.361 RESID 10 (G): C 173.297 173.297 173.890 -0.593 RESID 10 (G): CA 44.861 44.861 45.294 -0.433 RESID 10 (G): H 8.359 8.359 7.961 0.398 RESID 11 (L): N 122.163 122.163 122.546 -0.383 RESID 11 (L): HA 4.020 4.020 4.198 -0.178 RESID 11 (L): C 175.329 175.329 175.737 -0.408 RESID 11 (L): CA 54.681 54.681 54.463 0.218 RESID 11 (L): CB 41.985 41.985 41.814 0.171 RESID 11 (L): H 7.791 7.791 7.772 0.019 RESID 12 (S): N 113.571 113.571 115.826 -2.255 RESID 12 (S): HA 5.008 5.008 4.865 0.143 RESID 12 (S): C 172.984 172.984 173.488 -0.504 RESID 12 (S): CA 56.015 56.015 56.705 -0.690 RESID 12 (S): CB 65.417 65.417 65.569 -0.152 RESID 12 (S): H 7.370 7.370 7.978 -0.608 RESID 13 (C): N 123.033 123.033 124.482 -1.449 RESID 13 (C): HA 4.436 4.436 4.664 -0.228 RESID 13 (C): C 177.379 177.379 176.852 0.527 RESID 13 (C): CA 59.612 59.612 59.394 0.218 RESID 13 (C): CB 31.140 31.140 26.733 4.407 RESID 13 (C): H 8.847 8.847 8.719 0.128 RESID 14 (A): N 133.515 133.515 132.650 0.865 RESID 14 (A): HA 4.166 4.166 4.045 0.121 RESID 14 (A): C 177.542 177.542 177.685 -0.143 RESID 14 (A): CA 55.009 55.009 54.564 0.445 RESID 14 (A): CB 18.984 18.984 18.700 0.284 RESID 14 (A): H 9.562 9.562 8.731 0.831 RESID 15 (N): N 116.510 116.510 116.763 -0.253 RESID 15 (N): HA 4.982 4.982 4.704 0.278 RESID 15 (N): C 174.972 174.972 176.351 -1.379 RESID 15 (N): CA 55.785 55.785 54.298 1.487 RESID 15 (N): CB 40.025 40.025 39.950 0.075 RESID 15 (N): H 9.082 9.082 8.192 0.890 RESID 16 (C): N 118.086 118.086 115.990 2.096 RESID 16 (C): HA 4.915 4.915 4.926 -0.011 RESID 16 (C): C 176.148 176.148 175.085 1.063 RESID 16 (C): CA 59.148 59.148 57.949 1.199 RESID 16 (C): CB 33.675 33.675 29.235 4.440 RESID 16 (C): H 8.754 8.754 7.797 0.957 RESID 17 (Q): N 115.957 115.957 116.722 -0.765 RESID 17 (Q): HA 4.283 4.283 4.100 0.183 RESID 17 (Q): C 175.056 175.056 175.307 -0.251 RESID 17 (Q): CA 58.268 58.268 57.271 0.997 RESID 17 (Q): CB 25.963 25.963 26.120 -0.157 RESID 17 (Q): H 8.154 8.154 8.382 -0.228 RESID 18 (T): N 116.736 116.736 114.428 2.308 RESID 18 (T): HA 4.572 4.572 4.345 0.227 RESID 18 (T): C 173.541 173.541 175.400 -1.859 RESID 18 (T): CA 63.333 63.333 63.107 0.226 RESID 18 (T): CB 68.470 68.470 69.772 -1.302 RESID 18 (T): H 8.570 8.570 7.469 1.101 RESID 19 (T): N 112.629 112.629 118.409 -5.780 RESID 19 (T): HA 5.110 5.110 4.961 0.149 RESID 19 (T): C 175.052 175.052 175.372 -0.320 RESID 19 (T): CA 61.201 61.201 62.389 -1.188 RESID 19 (T): CB 69.800 69.800 69.240 0.560 RESID 19 (T): H 8.210 8.210 8.617 -0.407 RESID 20 (T): N 117.956 117.956 115.826 2.130 RESID 20 (T): HA 4.806 4.806 4.327 0.479 RESID 20 (T): C 171.976 171.976 175.022 -3.046 RESID 20 (T): CA 60.247 60.247 62.961 -2.714 RESID 20 (T): CB 70.586 70.586 69.094 1.492 RESID 20 (T): H 8.289 8.289 7.639 0.650 RESID 21 (T): N 117.356 117.356 115.451 1.905 RESID 21 (T): HA 4.473 4.473 4.225 0.248 RESID 21 (T): CA 60.102 60.102 62.061 -1.959 RESID 21 (T): CB 67.491 67.491 69.585 -2.094 RESID 21 (T): H 7.935 7.935 7.214 0.721 RESID 22 (T): HA 4.146 4.146 4.133 0.013 RESID 22 (T): C 174.768 174.768 174.366 0.402 RESID 22 (T): CA 62.686 62.686 64.152 -1.466 RESID 22 (T): CB 68.860 68.860 69.011 -0.151 RESID 23 (L): N 123.337 123.337 122.576 0.761 RESID 23 (L): HA 4.335 4.335 4.552 -0.217 RESID 23 (L): C 173.967 173.967 174.791 -0.824 RESID 23 (L): CA 55.281 55.281 54.006 1.275 RESID 23 (L): CB 44.591 44.591 43.036 1.555 RESID 23 (L): H 6.977 6.977 7.395 -0.418 RESID 24 (W): N 124.656 124.656 129.085 -4.429 RESID 24 (W): HA 4.634 4.634 4.997 -0.363 RESID 24 (W): C 176.694 176.694 176.083 0.611 RESID 24 (W): CA 57.089 57.089 56.882 0.207 RESID 24 (W): CB 29.782 29.782 29.923 -0.141 RESID 24 (W): H 8.410 8.410 8.557 -0.147 RESID 25 (R): N 124.317 124.317 122.553 1.764 RESID 25 (R): HA 4.659 4.659 4.750 -0.091 RESID 25 (R): C 175.388 175.388 175.758 -0.370 RESID 25 (R): CA 54.300 54.300 54.553 -0.254 RESID 25 (R): CB 32.756 32.756 32.580 0.177 RESID 25 (R): H 9.147 9.147 8.895 0.252 RESID 26 (R): N 119.065 119.065 118.470 0.595 RESID 26 (R): HA 5.375 5.375 4.915 0.460 RESID 26 (R): C 176.947 176.947 176.269 0.678 RESID 26 (R): CA 54.256 54.256 54.106 0.150 RESID 26 (R): CB 33.981 33.981 31.585 2.396 RESID 26 (R): H 8.329 8.329 8.461 -0.132 RESID 27 (N): N 121.087 121.087 119.295 1.792 RESID 27 (N): HA 4.854 4.854 5.058 -0.204 RESID 27 (N): C 177.469 177.469 177.179 0.290 RESID 27 (N): CA 50.644 50.644 51.983 -1.339 RESID 27 (N): CB 38.667 38.667 39.648 -0.981 RESID 27 (N): H 8.852 8.852 7.937 0.915 RESID 28 (A): N 121.634 121.634 122.339 -0.705 RESID 28 (A): HA 4.100 4.100 4.156 -0.056 RESID 28 (A): C 178.729 178.729 178.789 -0.060 RESID 28 (A): CA 54.930 54.930 54.555 0.375 RESID 28 (A): CB 18.157 18.157 18.661 -0.504 RESID 28 (A): H 8.565 8.565 8.799 -0.234 RESID 29 (E): N 115.497 115.497 116.609 -1.112 RESID 29 (E): HA 4.322 4.322 4.373 -0.051 RESID 29 (E): C 176.463 176.463 176.304 0.159 RESID 29 (E): CA 56.619 56.619 55.536 1.083 RESID 29 (E): CB 29.211 29.211 29.771 -0.560 RESID 29 (E): H 7.670 7.670 8.127 -0.457 RESID 30 (G): N 107.426 107.426 107.860 -0.434 RESID 30 (G): C 174.292 174.292 174.388 -0.096 RESID 30 (G): CA 45.254 45.254 45.423 -0.169 RESID 30 (G): H 8.186 8.186 7.891 0.295 RESID 31 (E): N 122.429 122.429 120.612 1.817 RESID 31 (E): HA 4.624 4.624 4.522 0.102 RESID 31 (E): C 174.006 174.006 174.717 -0.711 RESID 31 (E): CA 53.489 53.489 53.926 -0.437 RESID 31 (E): CB 29.221 29.221 29.230 -0.009 RESID 31 (E): H 8.250 8.250 7.845 0.405 RESID 32 (P): HA 5.010 5.010 4.901 0.109 RESID 32 (P): C 176.167 176.167 176.718 -0.551 RESID 32 (P): CA 62.722 62.722 62.703 0.019 RESID 32 (P): CB 32.031 32.031 31.046 0.985 RESID 33 (V): N 114.800 114.800 121.071 -6.271 RESID 33 (V): HA 5.741 5.741 4.623 1.118 RESID 33 (V): C 174.756 174.756 175.927 -1.171 RESID 33 (V): CA 58.759 58.759 59.565 -0.806 RESID 33 (V): CB 36.799 36.799 33.978 2.821 RESID 33 (V): H 8.513 8.513 8.264 0.249 RESID 34 (C): N 121.864 121.864 117.669 4.195 RESID 34 (C): HA 4.225 4.225 4.477 -0.252 RESID 34 (C): C 174.890 174.890 176.497 -1.607 RESID 34 (C): CA 57.946 57.946 57.980 -0.035 RESID 34 (C): CB 31.054 31.054 28.469 2.585 RESID 34 (C): H 9.818 9.818 8.229 1.589 RESID 35 (N): N 118.528 118.528 120.473 -1.945 RESID 35 (N): HA 4.084 4.084 4.290 -0.206 RESID 35 (N): C 176.491 176.491 177.197 -0.706 RESID 35 (N): CA 57.609 57.609 56.625 0.984 RESID 35 (N): CB 39.471 39.471 38.264 1.207 RESID 35 (N): H 7.848 7.848 8.237 -0.389 RESID 36 (A): N 119.132 119.132 121.399 -2.267 RESID 36 (A): HA 4.138 4.138 4.077 0.061 RESID 36 (A): C 181.983 181.983 179.896 2.087 RESID 36 (A): CA 55.564 55.564 55.040 0.524 RESID 36 (A): CB 18.382 18.382 18.210 0.172 RESID 36 (A): H 8.173 8.173 8.352 -0.179 RESID 37 (C): N 122.296 122.296 116.656 5.640 RESID 37 (C): HA 4.014 4.014 4.284 -0.270 RESID 37 (C): C 179.567 179.567 177.712 1.855 RESID 37 (C): CA 65.467 65.467 62.548 2.919 RESID 37 (C): CB 28.909 28.909 26.569 2.340 RESID 37 (C): H 9.277 9.277 7.771 1.506 RESID 38 (G): N 109.645 109.645 108.261 1.384 RESID 38 (G): C 176.325 176.325 175.910 0.415 RESID 38 (G): CA 47.455 47.455 46.820 0.635 RESID 38 (G): H 9.307 9.307 7.981 1.326 RESID 39 (L): N 123.534 123.534 122.453 1.081 RESID 39 (L): HA 4.064 4.064 3.993 0.071 RESID 39 (L): C 178.462 178.462 178.326 0.136 RESID 39 (L): CA 57.752 57.752 57.491 0.261 RESID 39 (L): CB 41.782 41.782 41.836 -0.054 RESID 39 (L): H 8.744 8.744 8.073 0.671 RESID 40 (Y): N 119.827 119.827 119.703 0.124 RESID 40 (Y): HA 4.079 4.079 4.265 -0.186 RESID 40 (Y): C 178.192 178.192 177.777 0.415 RESID 40 (Y): CA 62.219 62.219 61.829 0.390 RESID 40 (Y): CB 39.741 39.741 38.752 0.989 RESID 40 (Y): H 7.838 7.838 7.623 0.215 RESID 41 (M): N 117.089 117.089 117.153 -0.064 RESID 41 (M): HA 4.532 4.532 4.445 0.087 RESID 41 (M): C 179.203 179.203 178.183 1.020 RESID 41 (M): CA 57.683 57.683 58.663 -0.980 RESID 41 (M): CB 31.780 31.780 32.672 -0.892 RESID 41 (M): H 7.848 7.848 7.769 0.079 RESID 42 (K): N 120.513 120.513 120.193 0.320 RESID 42 (K): HA 4.021 4.021 4.126 -0.105 RESID 42 (K): C 177.902 177.902 178.419 -0.517 RESID 42 (K): CA 58.892 58.892 58.587 0.304 RESID 42 (K): CB 32.333 32.333 32.409 -0.076 RESID 42 (K): H 7.795 7.795 7.474 0.321 RESID 43 (L): N 117.559 117.559 118.237 -0.678 RESID 43 (L): HA 4.030 4.030 3.925 0.105 RESID 43 (L): C 178.555 178.555 178.308 0.247 RESID 43 (L): CA 56.779 56.779 56.672 0.107 RESID 43 (L): CB 42.406 42.406 42.448 -0.042 RESID 43 (L): H 7.780 7.780 7.770 0.010 RESID 44 (H): N 113.809 113.809 112.287 1.522 RESID 44 (H): HA 4.653 4.653 4.782 -0.129 RESID 44 (H): C 176.699 176.699 176.328 0.371 RESID 44 (H): CA 56.739 56.739 55.710 1.029 RESID 44 (H): CB 31.966 31.966 31.546 0.420 RESID 44 (H): H 8.367 8.367 8.021 0.346 RESID 45 (G): N 108.589 108.589 109.611 -1.022 RESID 45 (G): C 172.853 172.853 174.616 -1.763 RESID 45 (G): CA 46.083 46.083 46.028 0.055 RESID 45 (G): H 8.534 8.534 7.976 0.558 RESID 46 (V): N 112.990 112.990 120.909 -7.919 RESID 46 (V): HA 4.762 4.762 4.670 0.092 RESID 46 (V): C 171.867 171.867 174.782 -2.915 RESID 46 (V): CA 57.556 57.556 59.244 -1.688 RESID 46 (V): CB 33.456 33.456 30.960 2.495 RESID 46 (V): H 7.365 7.365 7.679 -0.314 RESID 47 (P): HA 4.615 4.615 4.461 0.154 RESID 47 (P): C 176.310 176.310 176.319 -0.009 RESID 47 (P): CA 61.715 61.715 62.622 -0.907 RESID 47 (P): CB 32.124 32.124 32.387 -0.263 RESID 48 (R): N 123.227 123.227 121.102 2.125 RESID 48 (R): HA 3.134 3.134 3.462 -0.328 RESID 48 (R): C 174.677 174.677 174.374 0.303 RESID 48 (R): CA 54.500 54.500 54.375 0.125 RESID 48 (R): CB 32.836 32.836 30.061 2.775 RESID 48 (R): H 8.759 8.759 8.377 0.382 RESID 49 (P): HA 4.311 4.311 4.407 -0.096 RESID 49 (P): C 176.503 176.503 176.259 0.244 RESID 49 (P): CA 62.433 62.433 62.656 -0.223 RESID 49 (P): CB 32.063 32.063 31.901 0.162 RESID 50 (L): N 122.599 122.599 124.530 -1.931 RESID 50 (L): HA 4.279 4.279 4.192 0.087 RESID 50 (L): C 177.387 177.387 177.121 0.266 RESID 50 (L): CA 54.535 54.535 55.572 -1.037 RESID 50 (L): CB 42.345 42.345 42.183 0.162 RESID 50 (L): H 8.282 8.282 8.550 -0.268 RESID 51 (A): N 123.340 123.340 121.507 1.833 RESID 51 (A): HA 4.246 4.246 4.456 -0.210 RESID 51 (A): C 177.611 177.611 176.447 1.164 RESID 51 (A): CA 52.471 52.471 51.312 1.159 RESID 51 (A): CB 18.978 18.978 19.927 -0.949 RESID 51 (A): H 8.202 8.202 7.683 0.519 RESID 52 (M): N 118.463 118.463 123.046 -4.583 RESID 52 (M): HA 4.414 4.414 4.853 -0.439 RESID 52 (M): C 175.998 175.998 176.564 -0.566 RESID 52 (M): CA 55.392 55.392 54.976 0.416 RESID 52 (M): CB 32.700 32.700 34.867 -2.167 RESID 52 (M): H 8.161 8.161 8.563 -0.402 RESID 53 (R): N 122.298 122.298 123.868 -1.570 RESID 53 (R): HA 4.331 4.331 4.257 0.074 RESID 53 (R): C 176.025 176.025 176.954 -0.929 RESID 53 (R): CA 56.000 56.000 57.585 -1.585 RESID 53 (R): CB 30.547 30.547 30.482 0.065 RESID 53 (R): H 8.234 8.234 8.424 -0.190 RESID 54 (K): N 123.180 123.180 119.447 3.733 RESID 54 (K): HA 4.294 4.294 4.519 -0.225 RESID 54 (K): C 176.467 176.467 175.155 1.312 RESID 54 (K): CA 56.354 56.354 55.975 0.379 RESID 54 (K): CB 32.904 32.904 32.212 0.693 RESID 54 (K): H 8.377 8.377 7.739 0.638 RESID 55 (E): N 121.942 121.942 119.738 2.204 RESID 55 (E): HA 4.302 4.302 3.931 0.371 RESID 55 (E): C 176.868 176.868 177.067 -0.199 RESID 55 (E): CA 56.580 56.580 58.240 -1.660 RESID 55 (E): CB 30.242 30.242 28.689 1.553 RESID 55 (E): H 8.509 8.509 8.596 -0.087 RESID 56 (G): N 109.694 109.694 108.429 1.265 RESID 56 (G): C 174.144 174.144 173.954 0.190 RESID 56 (G): CA 45.117 45.117 45.361 -0.244 RESID 56 (G): H 8.409 8.409 8.280 0.129 RESID 57 (I): N 119.901 119.901 117.025 2.876 RESID 57 (I): HA 4.151 4.151 4.048 0.103 RESID 57 (I): C 176.529 176.529 175.260 1.269 RESID 57 (I): CA 61.303 61.303 61.049 0.254 RESID 57 (I): CB 38.606 38.606 37.213 1.393 RESID 57 (I): H 8.025 8.025 7.691 0.334 RESID 58 (Q): N 124.003 124.003 127.086 -3.083 RESID 58 (Q): HA 4.411 4.411 4.727 -0.316 RESID 58 (Q): C 176.143 176.143 175.873 0.270 RESID 58 (Q): CA 55.731 55.731 55.081 0.650 RESID 58 (Q): CB 29.258 29.258 30.252 -0.994 RESID 58 (Q): H 8.550 8.550 8.419 0.131 RESID 59 (T): N 115.836 115.836 116.136 -0.300 RESID 59 (T): HA 4.296 4.296 4.485 -0.189 RESID 59 (T): C 174.411 174.411 173.583 0.828 RESID 59 (T): CA 61.953 61.953 62.273 -0.320 RESID 59 (T): CB 69.586 69.586 70.444 -0.858 RESID 59 (T): H 8.171 8.171 8.311 -0.140 RESID 60 (R): N 123.534 123.534 123.055 0.479 RESID 60 (R): HA 4.350 4.350 4.704 -0.354 RESID 60 (R): C 176.071 176.071 175.299 0.772 RESID 60 (R): CA 55.927 55.927 55.364 0.563 RESID 60 (R): CB 30.731 30.731 31.705 -0.974 RESID 60 (R): H 8.301 8.301 8.408 -0.107 RESID 61 (K): N 121.266 121.266 121.390 -0.124 RESID 61 (K): HA 4.298 4.298 4.593 -0.295 RESID 61 (K): C 176.325 176.325 176.555 -0.230 RESID 61 (K): CA 56.296 56.296 55.739 0.557 RESID 61 (K): CB 32.917 32.917 33.569 -0.652 RESID 61 (K): H 8.146 8.146 8.446 -0.300 RESID 62 (R): N 123.156 123.156 124.456 -1.300 RESID 62 (R): HA 4.328 4.328 4.359 -0.031 RESID 62 (R): C 175.275 175.275 176.614 -1.339 RESID 62 (R): CA 56.082 56.082 56.114 -0.032 RESID 62 (R): CB 30.929 30.929 29.645 1.284 RESID 62 (R): H 8.391 8.391 8.647 -0.256 N HA C CA CB H RESID 5 (A): ----- -0.087 ----- 1.239 -0.171 ----- RESID 6 (S): -1.412 -0.052 0.021 -0.247 0.413 0.282 RESID 7 (R): -2.808 ----- -2.438 -0.383 -0.200 -0.293 RESID 8 (R): -3.568 0.151 -0.098 -0.380 0.711 -0.304 RESID 9 (V): -7.511 0.123 0.247 -1.331 2.272 -0.415 RESID 10 (G): -1.361 ----- -0.593 -0.433 ----- 0.398 RESID 11 (L): -0.383 -0.178 -0.408 0.218 0.171 0.019 RESID 12 (S): -2.255 0.143 -0.504 -0.690 -0.152 -0.608 RESID 13 (C): -1.449 -0.228 0.527 0.218 4.407 0.128 RESID 14 (A): 0.865 0.121 -0.143 0.445 0.284 0.831 RESID 15 (N): -0.253 0.278 -1.379 1.487 0.075 0.890 RESID 16 (C): 2.096 -0.011 1.063 1.199 4.440 0.957 RESID 17 (Q): -0.765 0.183 -0.251 0.997 -0.157 -0.228 RESID 18 (T): 2.308 0.227 -1.859 0.226 -1.302 1.101 RESID 19 (T): -5.780 0.149 -0.320 -1.188 0.560 -0.407 RESID 20 (T): 2.130 0.479 -3.046 -2.714 1.492 0.650 RESID 21 (T): 1.905 0.248 ----- -1.959 -2.094 0.721 RESID 22 (T): ----- 0.013 0.402 -1.466 -0.151 ----- RESID 23 (L): 0.761 -0.217 -0.824 1.275 1.555 -0.418 RESID 24 (W): -4.429 -0.363 0.611 0.207 -0.141 -0.147 RESID 25 (R): 1.764 -0.091 -0.370 -0.254 0.177 0.252 RESID 26 (R): 0.595 0.460 0.678 0.150 2.396 -0.132 RESID 27 (N): 1.792 -0.204 0.290 -1.339 -0.981 0.915 RESID 28 (A): -0.705 -0.056 -0.060 0.375 -0.504 -0.234 RESID 29 (E): -1.112 -0.051 0.159 1.083 -0.560 -0.457 RESID 30 (G): -0.434 ----- -0.096 -0.169 ----- 0.295 RESID 31 (E): 1.817 0.102 -0.711 -0.437 -0.009 0.405 RESID 32 (P): ----- 0.109 -0.551 0.019 0.985 ----- RESID 33 (V): -6.271 1.118 -1.171 -0.806 2.821 0.249 RESID 34 (C): 4.195 -0.252 -1.607 -0.035 2.585 1.589 RESID 35 (N): -1.945 -0.206 -0.706 0.984 1.207 -0.389 RESID 36 (A): -2.267 0.061 2.087 0.524 0.172 -0.179 RESID 37 (C): 5.640 -0.270 1.855 2.919 2.340 1.506 RESID 38 (G): 1.384 ----- 0.415 0.635 ----- 1.326 RESID 39 (L): 1.081 0.071 0.136 0.261 -0.054 0.671 RESID 40 (Y): 0.124 -0.186 0.415 0.390 0.989 0.215 RESID 41 (M): -0.064 0.087 1.020 -0.980 -0.892 0.079 RESID 42 (K): 0.320 -0.105 -0.517 0.304 -0.076 0.321 RESID 43 (L): -0.678 0.105 0.247 0.107 -0.042 0.010 RESID 44 (H): 1.522 -0.129 0.371 1.029 0.420 0.346 RESID 45 (G): -1.022 ----- -1.763 0.055 ----- 0.558 RESID 46 (V): -7.919 0.092 -2.915 -1.688 2.495 -0.314 RESID 47 (P): ----- 0.154 -0.009 -0.907 -0.263 ----- RESID 48 (R): 2.125 -0.328 0.303 0.125 2.775 0.382 RESID 49 (P): ----- -0.096 0.244 -0.223 0.162 ----- RESID 50 (L): -1.931 0.087 0.266 -1.037 0.162 -0.268 RESID 51 (A): 1.833 -0.210 1.164 1.159 -0.949 0.519 RESID 52 (M): -4.583 -0.439 -0.566 0.416 -2.167 -0.402 RESID 53 (R): -1.570 0.074 -0.929 -1.585 0.065 -0.190 RESID 54 (K): 3.733 -0.225 1.312 0.379 0.693 0.638 RESID 55 (E): 2.204 0.371 -0.199 -1.660 1.553 -0.087 RESID 56 (G): 1.265 ----- 0.190 -0.244 ----- 0.129 RESID 57 (I): 2.876 0.103 1.269 0.254 1.393 0.334 RESID 58 (Q): -3.083 -0.316 0.270 0.650 -0.994 0.131 RESID 59 (T): -0.300 -0.189 0.828 -0.320 -0.858 -0.140 RESID 60 (R): 0.479 -0.354 0.772 0.563 -0.974 -0.107 RESID 61 (K): -0.124 -0.295 -0.230 0.557 -0.652 -0.300 RESID 62 (R): -1.300 -0.031 -1.339 -0.032 1.284 -0.256 DATA CS_STAT_INFO N RMS: 2.800 ppm Count: 53 Average Difference: 0.424 +/- 2.795 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 63 Average Difference: -0.024 +/- 0.275 ppm DATA CS_STAT_INFO C RMS: 1.042 ppm Count: 56 Average Difference: 0.151 +/- 1.041 ppm DATA CS_STAT_INFO CA RMS: 0.969 ppm Count: 59 Average Difference: 0.031 +/- 0.977 ppm DATA CS_STAT_INFO CB RMS: 1.482 ppm Count: 54 Average Difference: -0.474 +/- 1.417 ppm DATA CS_STAT_INFO HN RMS: 0.562 ppm Count: 53 Average Difference: -0.200 +/- 0.530 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (M): HA 4.446 4.446 4.482 -0.036 RESID 3 (M): CA 55.519 55.519 56.239 -0.720 RESID 3 (M): CB 31.326 31.326 33.309 -1.983 RESID 5 (A): HA 4.331 4.331 4.508 -0.177 RESID 5 (A): CA 52.790 52.790 51.397 1.393 RESID 5 (A): CB 18.994 18.994 18.166 0.828 RESID 6 (S): N 114.306 114.306 117.428 -3.122 RESID 6 (S): HA 4.396 4.396 4.513 -0.117 RESID 6 (S): C 174.599 174.599 174.584 0.015 RESID 6 (S): CA 58.426 58.426 57.396 1.030 RESID 6 (S): CB 63.600 63.600 62.171 1.429 RESID 6 (S): H 8.188 8.188 7.880 0.308 RESID 7 (R): N 122.597 122.597 122.537 0.060 RESID 7 (R): C 173.973 173.973 177.604 -3.631 RESID 7 (R): CA 55.973 55.973 57.391 -1.418 RESID 7 (R): CB 30.636 30.636 30.079 0.557 RESID 7 (R): H 8.174 8.174 7.572 0.602 RESID 8 (R): N 122.661 122.661 120.126 2.535 RESID 8 (R): HA 4.345 4.345 4.341 0.004 RESID 8 (R): C 176.078 176.078 175.484 0.594 RESID 8 (R): CA 55.944 55.944 56.455 -0.511 RESID 8 (R): CB 30.600 30.600 30.981 -0.381 RESID 8 (R): H 8.310 8.310 8.245 0.065 RESID 9 (V): N 120.364 120.364 118.826 1.538 RESID 9 (V): HA 4.143 4.143 4.264 -0.121 RESID 9 (V): C 176.228 176.228 175.205 1.023 RESID 9 (V): CA 61.926 61.926 61.643 0.283 RESID 9 (V): CB 32.884 32.884 32.211 0.673 RESID 9 (V): H 8.044 8.044 7.641 0.403 RESID 10 (G): N 112.431 112.431 115.020 -2.589 RESID 10 (G): C 173.297 173.297 173.296 0.001 RESID 10 (G): CA 44.861 44.861 45.483 -0.622 RESID 10 (G): H 8.359 8.359 8.430 -0.071 RESID 11 (L): N 122.163 122.163 122.970 -0.807 RESID 11 (L): HA 4.020 4.020 4.514 -0.494 RESID 11 (L): C 175.329 175.329 175.348 -0.019 RESID 11 (L): CA 54.681 54.681 53.733 0.948 RESID 11 (L): CB 41.985 41.985 43.653 -1.668 RESID 11 (L): H 7.791 7.791 8.081 -0.290 RESID 12 (S): N 113.571 113.571 113.860 -0.289 RESID 12 (S): HA 5.008 5.008 5.285 -0.277 RESID 12 (S): C 172.984 172.984 173.751 -0.767 RESID 12 (S): CA 56.015 56.015 57.042 -1.027 RESID 12 (S): CB 65.417 65.417 65.418 -0.002 RESID 12 (S): H 7.370 7.370 7.962 -0.592 RESID 13 (C): N 123.033 123.033 124.935 -1.902 RESID 13 (C): HA 4.436 4.436 4.653 -0.217 RESID 13 (C): C 177.379 177.379 176.744 0.635 RESID 13 (C): CA 59.612 59.612 59.404 0.207 RESID 13 (C): CB 31.140 31.140 26.845 4.295 RESID 13 (C): H 8.847 8.847 8.826 0.021 RESID 14 (A): N 133.515 133.515 132.561 0.954 RESID 14 (A): HA 4.166 4.166 4.026 0.140 RESID 14 (A): C 177.542 177.542 177.964 -0.422 RESID 14 (A): CA 55.009 55.009 54.664 0.345 RESID 14 (A): CB 18.984 18.984 18.879 0.105 RESID 14 (A): H 9.562 9.562 8.701 0.861 RESID 15 (N): N 116.510 116.510 115.390 1.120 RESID 15 (N): HA 4.982 4.982 4.832 0.150 RESID 15 (N): C 174.972 174.972 176.675 -1.703 RESID 15 (N): CA 55.785 55.785 54.869 0.916 RESID 15 (N): CB 40.025 40.025 39.742 0.283 RESID 15 (N): H 9.082 9.082 7.969 1.113 RESID 16 (C): N 118.086 118.086 116.790 1.296 RESID 16 (C): HA 4.915 4.915 4.570 0.345 RESID 16 (C): C 176.148 176.148 174.856 1.292 RESID 16 (C): CA 59.148 59.148 58.185 0.963 RESID 16 (C): CB 33.675 33.675 28.338 5.337 RESID 16 (C): H 8.754 8.754 7.750 1.004 RESID 17 (Q): N 115.957 115.957 119.003 -3.046 RESID 17 (Q): HA 4.283 4.283 4.107 0.176 RESID 17 (Q): C 175.056 175.056 174.624 0.432 RESID 17 (Q): CA 58.268 58.268 57.041 1.227 RESID 17 (Q): CB 25.963 25.963 26.027 -0.064 RESID 17 (Q): H 8.154 8.154 8.213 -0.059 RESID 18 (T): N 116.736 116.736 114.059 2.677 RESID 18 (T): HA 4.572 4.572 4.695 -0.123 RESID 18 (T): C 173.541 173.541 174.039 -0.498 RESID 18 (T): CA 63.333 63.333 60.588 2.745 RESID 18 (T): CB 68.470 68.470 70.306 -1.836 RESID 18 (T): H 8.570 8.570 8.013 0.557 RESID 19 (T): N 112.629 112.629 117.560 -4.931 RESID 19 (T): HA 5.110 5.110 4.887 0.223 RESID 19 (T): C 175.052 175.052 174.935 0.117 RESID 19 (T): CA 61.201 61.201 61.995 -0.794 RESID 19 (T): CB 69.800 69.800 69.428 0.372 RESID 19 (T): H 8.210 8.210 8.711 -0.501 RESID 20 (T): N 117.956 117.956 120.691 -2.735 RESID 20 (T): HA 4.806 4.806 4.573 0.233 RESID 20 (T): C 171.976 171.976 173.386 -1.410 RESID 20 (T): CA 60.247 60.247 62.657 -2.410 RESID 20 (T): CB 70.586 70.586 68.330 2.256 RESID 20 (T): H 8.289 8.289 7.694 0.595 RESID 21 (T): N 117.356 117.356 118.381 -1.025 RESID 21 (T): HA 4.473 4.473 4.405 0.068 RESID 21 (T): CA 60.102 60.102 61.466 -1.364 RESID 21 (T): CB 67.491 67.491 70.718 -3.227 RESID 21 (T): H 7.935 7.935 7.773 0.162 RESID 22 (T): HA 4.146 4.146 4.308 -0.162 RESID 22 (T): C 174.768 174.768 174.547 0.221 RESID 22 (T): CA 62.686 62.686 62.838 -0.152 RESID 22 (T): CB 68.860 68.860 69.203 -0.343 RESID 23 (L): N 123.337 123.337 124.631 -1.294 RESID 23 (L): HA 4.335 4.335 4.587 -0.252 RESID 23 (L): C 173.967 173.967 174.945 -0.978 RESID 23 (L): CA 55.281 55.281 54.000 1.281 RESID 23 (L): CB 44.591 44.591 42.369 2.222 RESID 23 (L): H 6.977 6.977 7.295 -0.318 RESID 24 (W): N 124.656 124.656 130.104 -5.448 RESID 24 (W): HA 4.634 4.634 5.080 -0.446 RESID 24 (W): C 176.694 176.694 175.655 1.039 RESID 24 (W): CA 57.089 57.089 56.421 0.668 RESID 24 (W): CB 29.782 29.782 28.743 1.039 RESID 24 (W): H 8.410 8.410 8.252 0.158 RESID 25 (R): N 124.317 124.317 121.137 3.180 RESID 25 (R): HA 4.659 4.659 4.479 0.180 RESID 25 (R): C 175.388 175.388 176.056 -0.668 RESID 25 (R): CA 54.300 54.300 55.500 -1.200 RESID 25 (R): CB 32.756 32.756 31.585 1.171 RESID 25 (R): H 9.147 9.147 8.101 1.046 RESID 26 (R): N 119.065 119.065 118.601 0.464 RESID 26 (R): HA 5.375 5.375 5.125 0.250 RESID 26 (R): C 176.947 176.947 176.665 0.282 RESID 26 (R): CA 54.256 54.256 53.845 0.411 RESID 26 (R): CB 33.981 33.981 30.937 3.044 RESID 26 (R): H 8.329 8.329 8.536 -0.207 RESID 27 (N): N 121.087 121.087 122.247 -1.160 RESID 27 (N): HA 4.854 4.854 4.872 -0.018 RESID 27 (N): C 177.469 177.469 176.116 1.353 RESID 27 (N): CA 50.644 50.644 52.556 -1.912 RESID 27 (N): CB 38.667 38.667 39.588 -0.921 RESID 27 (N): H 8.852 8.852 8.014 0.838 RESID 28 (A): N 121.634 121.634 121.602 0.032 RESID 28 (A): HA 4.100 4.100 4.071 0.029 RESID 28 (A): C 178.729 178.729 179.405 -0.676 RESID 28 (A): CA 54.930 54.930 54.650 0.280 RESID 28 (A): CB 18.157 18.157 18.698 -0.541 RESID 28 (A): H 8.565 8.565 8.393 0.172 RESID 29 (E): N 115.497 115.497 118.564 -3.067 RESID 29 (E): HA 4.322 4.322 4.173 0.149 RESID 29 (E): C 176.463 176.463 177.273 -0.810 RESID 29 (E): CA 56.619 56.619 56.944 -0.325 RESID 29 (E): CB 29.211 29.211 30.013 -0.802 RESID 29 (E): H 7.670 7.670 8.419 -0.749 RESID 30 (G): N 107.426 107.426 104.199 3.227 RESID 30 (G): C 174.292 174.292 173.917 0.375 RESID 30 (G): CA 45.254 45.254 44.875 0.379 RESID 30 (G): H 8.186 8.186 8.392 -0.206 RESID 31 (E): N 122.429 122.429 119.880 2.549 RESID 31 (E): HA 4.624 4.624 4.595 0.029 RESID 31 (E): C 174.006 174.006 175.013 -1.007 RESID 31 (E): CA 53.489 53.489 53.613 -0.124 RESID 31 (E): CB 29.221 29.221 29.319 -0.098 RESID 31 (E): H 8.250 8.250 7.936 0.314 RESID 32 (P): HA 5.010 5.010 4.986 0.024 RESID 32 (P): C 176.167 176.167 176.505 -0.338 RESID 32 (P): CA 62.722 62.722 62.985 -0.263 RESID 32 (P): CB 32.031 32.031 31.517 0.514 RESID 33 (V): N 114.800 114.800 119.667 -4.867 RESID 33 (V): HA 5.741 5.741 4.773 0.968 RESID 33 (V): C 174.756 174.756 175.287 -0.531 RESID 33 (V): CA 58.759 58.759 58.842 -0.083 RESID 33 (V): CB 36.799 36.799 34.852 1.947 RESID 33 (V): H 8.513 8.513 8.698 -0.185 RESID 34 (C): N 121.864 121.864 118.773 3.091 RESID 34 (C): HA 4.225 4.225 4.206 0.019 RESID 34 (C): C 174.890 174.890 176.335 -1.445 RESID 34 (C): CA 57.946 57.946 57.721 0.225 RESID 34 (C): CB 31.054 31.054 28.692 2.362 RESID 34 (C): H 9.818 9.818 8.200 1.618 RESID 35 (N): N 118.528 118.528 120.949 -2.421 RESID 35 (N): HA 4.084 4.084 4.215 -0.131 RESID 35 (N): C 176.491 176.491 176.803 -0.312 RESID 35 (N): CA 57.609 57.609 56.932 0.677 RESID 35 (N): CB 39.471 39.471 38.346 1.125 RESID 35 (N): H 7.848 7.848 8.247 -0.399 RESID 36 (A): N 119.132 119.132 120.611 -1.479 RESID 36 (A): HA 4.138 4.138 4.137 0.001 RESID 36 (A): C 181.983 181.983 180.101 1.882 RESID 36 (A): CA 55.564 55.564 54.828 0.736 RESID 36 (A): CB 18.382 18.382 18.346 0.036 RESID 36 (A): H 8.173 8.173 8.461 -0.288 RESID 37 (C): N 122.296 122.296 116.662 5.634 RESID 37 (C): HA 4.014 4.014 4.493 -0.479 RESID 37 (C): C 179.567 179.567 177.335 2.232 RESID 37 (C): CA 65.467 65.467 61.735 3.732 RESID 37 (C): CB 28.909 28.909 26.980 1.929 RESID 37 (C): H 9.277 9.277 7.741 1.536 RESID 38 (G): N 109.645 109.645 109.254 0.391 RESID 38 (G): C 176.325 176.325 175.828 0.497 RESID 38 (G): CA 47.455 47.455 46.931 0.524 RESID 38 (G): H 9.307 9.307 8.052 1.256 RESID 39 (L): N 123.534 123.534 121.829 1.705 RESID 39 (L): HA 4.064 4.064 3.893 0.171 RESID 39 (L): C 178.462 178.462 178.356 0.106 RESID 39 (L): CA 57.752 57.752 57.779 -0.027 RESID 39 (L): CB 41.782 41.782 41.645 0.137 RESID 39 (L): H 8.744 8.744 8.156 0.588 RESID 40 (Y): N 119.827 119.827 118.433 1.394 RESID 40 (Y): HA 4.079 4.079 4.244 -0.165 RESID 40 (Y): C 178.192 178.192 177.764 0.428 RESID 40 (Y): CA 62.219 62.219 61.849 0.370 RESID 40 (Y): CB 39.741 39.741 38.473 1.268 RESID 40 (Y): H 7.838 7.838 7.843 -0.005 RESID 41 (M): N 117.089 117.089 116.891 0.198 RESID 41 (M): HA 4.532 4.532 4.552 -0.020 RESID 41 (M): C 179.203 179.203 178.385 0.818 RESID 41 (M): CA 57.683 57.683 58.574 -0.891 RESID 41 (M): CB 31.780 31.780 32.673 -0.893 RESID 41 (M): H 7.848 7.848 7.766 0.082 RESID 42 (K): N 120.513 120.513 121.122 -0.609 RESID 42 (K): HA 4.021 4.021 4.142 -0.121 RESID 42 (K): C 177.902 177.902 178.250 -0.348 RESID 42 (K): CA 58.892 58.892 58.748 0.144 RESID 42 (K): CB 32.333 32.333 32.427 -0.094 RESID 42 (K): H 7.795 7.795 7.636 0.159 RESID 43 (L): N 117.559 117.559 118.648 -1.089 RESID 43 (L): HA 4.030 4.030 3.896 0.134 RESID 43 (L): C 178.555 178.555 178.544 0.011 RESID 43 (L): CA 56.779 56.779 56.980 -0.201 RESID 43 (L): CB 42.406 42.406 42.406 0.000 RESID 43 (L): H 7.780 7.780 7.848 -0.068 RESID 44 (H): N 113.809 113.809 113.542 0.267 RESID 44 (H): HA 4.653 4.653 4.727 -0.074 RESID 44 (H): C 176.699 176.699 175.835 0.864 RESID 44 (H): CA 56.739 56.739 56.136 0.603 RESID 44 (H): CB 31.966 31.966 30.948 1.018 RESID 44 (H): H 8.367 8.367 8.126 0.241 RESID 45 (G): N 108.589 108.589 108.996 -0.407 RESID 45 (G): C 172.853 172.853 174.128 -1.275 RESID 45 (G): CA 46.083 46.083 45.764 0.319 RESID 45 (G): H 8.534 8.534 8.255 0.279 RESID 46 (V): N 112.990 112.990 115.735 -2.745 RESID 46 (V): HA 4.762 4.762 4.763 -0.001 RESID 46 (V): C 171.867 171.867 173.700 -1.833 RESID 46 (V): CA 57.556 57.556 58.247 -0.691 RESID 46 (V): CB 33.456 33.456 33.302 0.154 RESID 46 (V): H 7.365 7.365 7.588 -0.223 RESID 47 (P): HA 4.615 4.615 4.493 0.122 RESID 47 (P): C 176.310 176.310 176.217 0.093 RESID 47 (P): CA 61.715 61.715 61.695 0.020 RESID 47 (P): CB 32.124 32.124 32.886 -0.762 RESID 48 (R): N 123.227 123.227 119.896 3.331 RESID 48 (R): HA 3.134 3.134 4.033 -0.899 RESID 48 (R): C 174.677 174.677 174.318 0.359 RESID 48 (R): CA 54.500 54.500 54.533 -0.033 RESID 48 (R): CB 32.836 32.836 29.997 2.839 RESID 48 (R): H 8.759 8.759 8.325 0.434 RESID 49 (P): HA 4.311 4.311 4.260 0.051 RESID 49 (P): C 176.503 176.503 175.930 0.573 RESID 49 (P): CA 62.433 62.433 62.900 -0.467 RESID 49 (P): CB 32.063 32.063 31.552 0.511 RESID 50 (L): N 122.599 122.599 126.681 -4.082 RESID 50 (L): HA 4.279 4.279 4.320 -0.041 RESID 50 (L): C 177.387 177.387 176.942 0.445 RESID 50 (L): CA 54.535 54.535 53.803 0.732 RESID 50 (L): CB 42.345 42.345 41.043 1.302 RESID 50 (L): H 8.282 8.282 8.336 -0.054 RESID 51 (A): N 123.340 123.340 128.177 -4.837 RESID 51 (A): HA 4.246 4.246 4.238 0.008 RESID 51 (A): C 177.611 177.611 177.258 0.353 RESID 51 (A): CA 52.471 52.471 53.421 -0.950 RESID 51 (A): CB 18.978 18.978 19.313 -0.335 RESID 51 (A): H 8.202 8.202 8.472 -0.270 RESID 52 (M): N 118.463 118.463 117.948 0.515 RESID 52 (M): HA 4.414 4.414 4.531 -0.117 RESID 52 (M): C 175.998 175.998 175.520 0.478 RESID 52 (M): CA 55.392 55.392 55.074 0.318 RESID 52 (M): CB 32.700 32.700 33.778 -1.078 RESID 52 (M): H 8.161 8.161 7.568 0.593 RESID 53 (R): N 122.298 122.298 125.245 -2.947 RESID 53 (R): HA 4.331 4.331 4.069 0.262 RESID 53 (R): C 176.025 176.025 174.766 1.259 RESID 53 (R): CA 56.000 56.000 56.423 -0.423 RESID 53 (R): CB 30.547 30.547 29.569 0.978 RESID 53 (R): H 8.234 8.234 8.674 -0.440 RESID 54 (K): N 123.180 123.180 123.433 -0.253 RESID 54 (K): HA 4.294 4.294 4.449 -0.155 RESID 54 (K): C 176.467 176.467 175.886 0.581 RESID 54 (K): CA 56.354 56.354 55.986 0.368 RESID 54 (K): CB 32.904 32.904 32.979 -0.075 RESID 54 (K): H 8.377 8.377 8.264 0.113 RESID 55 (E): N 121.942 121.942 123.191 -1.249 RESID 55 (E): HA 4.302 4.302 4.405 -0.103 RESID 55 (E): C 176.868 176.868 176.527 0.341 RESID 55 (E): CA 56.580 56.580 56.055 0.525 RESID 55 (E): CB 30.242 30.242 27.884 2.358 RESID 55 (E): H 8.509 8.509 8.455 0.054 RESID 56 (G): N 109.694 109.694 113.267 -3.573 RESID 56 (G): C 174.144 174.144 174.246 -0.102 RESID 56 (G): CA 45.117 45.117 45.313 -0.196 RESID 56 (G): H 8.409 8.409 8.444 -0.035 RESID 57 (I): N 119.901 119.901 118.550 1.351 RESID 57 (I): HA 4.151 4.151 3.977 0.174 RESID 57 (I): C 176.529 176.529 175.692 0.837 RESID 57 (I): CA 61.303 61.303 61.553 -0.249 RESID 57 (I): CB 38.606 38.606 37.180 1.426 RESID 57 (I): H 8.025 8.025 7.837 0.188 RESID 58 (Q): N 124.003 124.003 123.340 0.663 RESID 58 (Q): HA 4.411 4.411 4.493 -0.082 RESID 58 (Q): C 176.143 176.143 175.097 1.046 RESID 58 (Q): CA 55.731 55.731 55.061 0.670 RESID 58 (Q): CB 29.258 29.258 29.137 0.121 RESID 58 (Q): H 8.550 8.550 8.582 -0.032 RESID 59 (T): N 115.836 115.836 114.077 1.759 RESID 59 (T): HA 4.296 4.296 4.196 0.100 RESID 59 (T): C 174.411 174.411 174.842 -0.431 RESID 59 (T): CA 61.953 61.953 62.154 -0.202 RESID 59 (T): CB 69.586 69.586 69.316 0.270 RESID 59 (T): H 8.171 8.171 7.723 0.448 RESID 60 (R): N 123.534 123.534 126.890 -3.356 RESID 60 (R): HA 4.350 4.350 4.224 0.126 RESID 60 (R): C 176.071 176.071 175.934 0.137 RESID 60 (R): CA 55.927 55.927 56.460 -0.533 RESID 60 (R): CB 30.731 30.731 29.786 0.945 RESID 60 (R): H 8.301 8.301 8.659 -0.358 RESID 61 (K): N 121.266 121.266 123.671 -2.405 RESID 61 (K): HA 4.298 4.298 4.480 -0.182 RESID 61 (K): C 176.325 176.325 176.395 -0.070 RESID 61 (K): CA 56.296 56.296 55.556 0.741 RESID 61 (K): CB 32.917 32.917 33.829 -0.912 RESID 61 (K): H 8.146 8.146 8.375 -0.229 RESID 62 (R): N 123.156 123.156 124.197 -1.041 RESID 62 (R): HA 4.328 4.328 3.987 0.341 RESID 62 (R): C 175.275 175.275 175.280 -0.005 RESID 62 (R): CA 56.082 56.082 56.278 -0.196 RESID 62 (R): CB 30.929 30.929 29.496 1.433 RESID 62 (R): H 8.391 8.391 8.711 -0.320 N HA C CA CB H RESID 5 (A): ----- -0.177 ----- 1.393 0.828 ----- RESID 6 (S): -3.122 -0.117 0.015 1.030 1.429 0.308 RESID 7 (R): 0.060 ----- -3.631 -1.418 0.557 0.602 RESID 8 (R): 2.535 0.004 0.594 -0.511 -0.381 0.065 RESID 9 (V): 1.538 -0.121 1.023 0.283 0.673 0.403 RESID 10 (G): -2.589 ----- 0.001 -0.622 ----- -0.071 RESID 11 (L): -0.807 -0.494 -0.019 0.948 -1.668 -0.290 RESID 12 (S): -0.289 -0.277 -0.767 -1.027 -0.002 -0.592 RESID 13 (C): -1.902 -0.217 0.635 0.207 4.295 0.021 RESID 14 (A): 0.954 0.140 -0.422 0.345 0.105 0.861 RESID 15 (N): 1.120 0.150 -1.703 0.916 0.283 1.113 RESID 16 (C): 1.296 0.345 1.292 0.963 5.337 1.004 RESID 17 (Q): -3.046 0.176 0.432 1.227 -0.064 -0.059 RESID 18 (T): 2.677 -0.123 -0.498 2.745 -1.836 0.557 RESID 19 (T): -4.931 0.223 0.117 -0.794 0.372 -0.501 RESID 20 (T): -2.735 0.233 -1.410 -2.410 2.256 0.595 RESID 21 (T): -1.025 0.068 ----- -1.364 -3.227 0.162 RESID 22 (T): ----- -0.162 0.221 -0.152 -0.343 ----- RESID 23 (L): -1.294 -0.252 -0.978 1.281 2.222 -0.318 RESID 24 (W): -5.448 -0.446 1.039 0.668 1.039 0.158 RESID 25 (R): 3.180 0.180 -0.668 -1.200 1.171 1.046 RESID 26 (R): 0.464 0.250 0.282 0.411 3.044 -0.207 RESID 27 (N): -1.160 -0.018 1.353 -1.912 -0.921 0.838 RESID 28 (A): 0.032 0.029 -0.676 0.280 -0.541 0.172 RESID 29 (E): -3.067 0.149 -0.810 -0.325 -0.802 -0.749 RESID 30 (G): 3.227 ----- 0.375 0.379 ----- -0.206 RESID 31 (E): 2.549 0.029 -1.007 -0.124 -0.098 0.314 RESID 32 (P): ----- 0.024 -0.338 -0.263 0.514 ----- RESID 33 (V): -4.867 0.968 -0.531 -0.083 1.947 -0.185 RESID 34 (C): 3.091 0.019 -1.445 0.225 2.362 1.618 RESID 35 (N): -2.421 -0.131 -0.312 0.677 1.125 -0.399 RESID 36 (A): -1.479 0.001 1.882 0.736 0.036 -0.288 RESID 37 (C): 5.634 -0.479 2.232 3.732 1.929 1.536 RESID 38 (G): 0.391 ----- 0.497 0.524 ----- 1.256 RESID 39 (L): 1.705 0.171 0.106 -0.027 0.137 0.588 RESID 40 (Y): 1.394 -0.165 0.428 0.370 1.268 -0.005 RESID 41 (M): 0.198 -0.020 0.818 -0.891 -0.893 0.082 RESID 42 (K): -0.609 -0.121 -0.348 0.144 -0.094 0.159 RESID 43 (L): -1.089 0.134 0.011 -0.201 0.000 -0.068 RESID 44 (H): 0.267 -0.074 0.864 0.603 1.018 0.241 RESID 45 (G): -0.407 ----- -1.275 0.319 ----- 0.279 RESID 46 (V): -2.745 -0.001 -1.833 -0.691 0.154 -0.223 RESID 47 (P): ----- 0.122 0.093 0.020 -0.762 ----- RESID 48 (R): 3.331 -0.899 0.359 -0.033 2.839 0.434 RESID 49 (P): ----- 0.051 0.573 -0.467 0.511 ----- RESID 50 (L): -4.082 -0.041 0.445 0.732 1.302 -0.054 RESID 51 (A): -4.837 0.008 0.353 -0.950 -0.335 -0.270 RESID 52 (M): 0.515 -0.117 0.478 0.318 -1.078 0.593 RESID 53 (R): -2.947 0.262 1.259 -0.423 0.978 -0.440 RESID 54 (K): -0.253 -0.155 0.581 0.368 -0.075 0.113 RESID 55 (E): -1.249 -0.103 0.341 0.525 2.358 0.054 RESID 56 (G): -3.573 ----- -0.102 -0.196 ----- -0.035 RESID 57 (I): 1.351 0.174 0.837 -0.249 1.426 0.188 RESID 58 (Q): 0.663 -0.082 1.046 0.670 0.121 -0.032 RESID 59 (T): 1.759 0.100 -0.431 -0.202 0.270 0.448 RESID 60 (R): -3.356 0.126 0.137 -0.533 0.945 -0.358 RESID 61 (K): -2.405 -0.182 -0.070 0.741 -0.912 -0.229 RESID 62 (R): -1.041 0.341 -0.005 -0.196 1.433 -0.320 DATA CS_STAT_INFO N RMS: 2.523 ppm Count: 53 Average Difference: 0.544 +/- 2.488 ppm DATA CS_STAT_INFO HA RMS: 0.260 ppm Count: 63 Average Difference: -0.011 +/- 0.262 ppm DATA CS_STAT_INFO C RMS: 0.969 ppm Count: 56 Average Difference: -0.026 +/- 0.978 ppm DATA CS_STAT_INFO CA RMS: 0.977 ppm Count: 59 Average Difference: -0.098 +/- 0.980 ppm DATA CS_STAT_INFO CB RMS: 1.595 ppm Count: 54 Average Difference: -0.561 +/- 1.507 ppm DATA CS_STAT_INFO HN RMS: 0.557 ppm Count: 53 Average Difference: -0.187 +/- 0.530 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (M): HA 4.446 4.446 4.659 -0.213 RESID 3 (M): CA 55.519 55.519 53.459 2.060 RESID 3 (M): CB 31.326 31.326 36.165 -4.839 RESID 5 (A): HA 4.331 4.331 4.247 0.084 RESID 5 (A): CA 52.790 52.790 52.086 0.705 RESID 5 (A): CB 18.994 18.994 18.739 0.255 RESID 6 (S): N 114.306 114.306 114.624 -0.318 RESID 6 (S): HA 4.396 4.396 4.323 0.073 RESID 6 (S): C 174.599 174.599 174.974 -0.375 RESID 6 (S): CA 58.426 58.426 58.404 0.022 RESID 6 (S): CB 63.600 63.600 62.295 1.305 RESID 6 (S): H 8.188 8.188 7.969 0.219 RESID 7 (R): N 122.597 122.597 127.272 -4.675 RESID 7 (R): C 173.973 173.973 176.841 -2.868 RESID 7 (R): CA 55.973 55.973 57.316 -1.343 RESID 7 (R): CB 30.636 30.636 30.581 0.055 RESID 7 (R): H 8.174 8.174 8.000 0.174 RESID 8 (R): N 122.661 122.661 120.192 2.469 RESID 8 (R): HA 4.345 4.345 4.211 0.134 RESID 8 (R): C 176.078 176.078 175.756 0.322 RESID 8 (R): CA 55.944 55.944 55.856 0.088 RESID 8 (R): CB 30.600 30.600 29.933 0.666 RESID 8 (R): H 8.310 8.310 8.372 -0.062 RESID 9 (V): N 120.364 120.364 121.486 -1.122 RESID 9 (V): HA 4.143 4.143 3.783 0.360 RESID 9 (V): C 176.228 176.228 177.154 -0.926 RESID 9 (V): CA 61.926 61.926 63.571 -1.645 RESID 9 (V): CB 32.884 32.884 31.675 1.209 RESID 9 (V): H 8.044 8.044 8.426 -0.382 RESID 10 (G): N 112.431 112.431 106.849 5.582 RESID 10 (G): C 173.297 173.297 173.423 -0.126 RESID 10 (G): CA 44.861 44.861 45.194 -0.333 RESID 10 (G): H 8.359 8.359 7.907 0.452 RESID 11 (L): N 122.163 122.163 117.890 4.273 RESID 11 (L): HA 4.020 4.020 3.677 0.343 RESID 11 (L): C 175.329 175.329 174.328 1.001 RESID 11 (L): CA 54.681 54.681 54.236 0.445 RESID 11 (L): CB 41.985 41.985 41.180 0.805 RESID 11 (L): H 7.791 7.791 7.805 -0.014 RESID 12 (S): N 113.571 113.571 114.567 -0.996 RESID 12 (S): HA 5.008 5.008 4.840 0.168 RESID 12 (S): C 172.984 172.984 173.497 -0.513 RESID 12 (S): CA 56.015 56.015 57.448 -1.433 RESID 12 (S): CB 65.417 65.417 64.923 0.494 RESID 12 (S): H 7.370 7.370 8.013 -0.643 RESID 13 (C): N 123.033 123.033 126.003 -2.970 RESID 13 (C): HA 4.436 4.436 4.744 -0.308 RESID 13 (C): C 177.379 177.379 176.305 1.074 RESID 13 (C): CA 59.612 59.612 59.806 -0.194 RESID 13 (C): CB 31.140 31.140 26.194 4.946 RESID 13 (C): H 8.847 8.847 9.311 -0.464 RESID 14 (A): N 133.515 133.515 131.920 1.595 RESID 14 (A): HA 4.166 4.166 3.989 0.177 RESID 14 (A): C 177.542 177.542 177.081 0.461 RESID 14 (A): CA 55.009 55.009 54.803 0.206 RESID 14 (A): CB 18.984 18.984 18.787 0.197 RESID 14 (A): H 9.562 9.562 8.407 1.155 RESID 15 (N): N 116.510 116.510 115.247 1.263 RESID 15 (N): HA 4.982 4.982 4.817 0.165 RESID 15 (N): C 174.972 174.972 175.897 -0.925 RESID 15 (N): CA 55.785 55.785 54.620 1.165 RESID 15 (N): CB 40.025 40.025 40.170 -0.145 RESID 15 (N): H 9.082 9.082 8.027 1.055 RESID 16 (C): N 118.086 118.086 119.392 -1.306 RESID 16 (C): HA 4.915 4.915 4.864 0.051 RESID 16 (C): C 176.148 176.148 174.698 1.450 RESID 16 (C): CA 59.148 59.148 55.721 3.427 RESID 16 (C): CB 33.675 33.675 25.910 7.765 RESID 16 (C): H 8.754 8.754 7.905 0.849 RESID 17 (Q): N 115.957 115.957 122.615 -6.658 RESID 17 (Q): HA 4.283 4.283 4.034 0.249 RESID 17 (Q): C 175.056 175.056 176.225 -1.169 RESID 17 (Q): CA 58.268 58.268 57.351 0.917 RESID 17 (Q): CB 25.963 25.963 26.381 -0.418 RESID 17 (Q): H 8.154 8.154 8.412 -0.258 RESID 18 (T): N 116.736 116.736 116.874 -0.138 RESID 18 (T): HA 4.572 4.572 4.420 0.152 RESID 18 (T): C 173.541 173.541 174.907 -1.366 RESID 18 (T): CA 63.333 63.333 62.042 1.291 RESID 18 (T): CB 68.470 68.470 68.974 -0.504 RESID 18 (T): H 8.570 8.570 8.214 0.356 RESID 19 (T): N 112.629 112.629 111.604 1.025 RESID 19 (T): HA 5.110 5.110 4.387 0.723 RESID 19 (T): C 175.052 175.052 172.891 2.161 RESID 19 (T): CA 61.201 61.201 63.397 -2.196 RESID 19 (T): CB 69.800 69.800 67.390 2.410 RESID 19 (T): H 8.210 8.210 8.570 -0.360 RESID 20 (T): N 117.956 117.956 109.523 8.433 RESID 20 (T): HA 4.806 4.806 4.788 0.018 RESID 20 (T): C 171.976 171.976 173.248 -1.272 RESID 20 (T): CA 60.247 60.247 60.762 -0.515 RESID 20 (T): CB 70.586 70.586 71.192 -0.606 RESID 20 (T): H 8.289 8.289 7.914 0.375 RESID 21 (T): N 117.356 117.356 116.725 0.631 RESID 21 (T): HA 4.473 4.473 4.369 0.104 RESID 21 (T): CA 60.102 60.102 61.114 -1.012 RESID 21 (T): CB 67.491 67.491 70.989 -3.498 RESID 21 (T): H 7.935 7.935 7.997 -0.062 RESID 22 (T): HA 4.146 4.146 4.285 -0.139 RESID 22 (T): C 174.768 174.768 174.260 0.508 RESID 22 (T): CA 62.686 62.686 64.518 -1.832 RESID 22 (T): CB 68.860 68.860 69.037 -0.177 RESID 23 (L): N 123.337 123.337 122.676 0.661 RESID 23 (L): HA 4.335 4.335 4.676 -0.341 RESID 23 (L): C 173.967 173.967 174.047 -0.080 RESID 23 (L): CA 55.281 55.281 54.079 1.202 RESID 23 (L): CB 44.591 44.591 43.279 1.312 RESID 23 (L): H 6.977 6.977 7.327 -0.350 RESID 24 (W): N 124.656 124.656 128.094 -3.438 RESID 24 (W): HA 4.634 4.634 5.071 -0.437 RESID 24 (W): C 176.694 176.694 176.426 0.268 RESID 24 (W): CA 57.089 57.089 56.919 0.170 RESID 24 (W): CB 29.782 29.782 30.537 -0.755 RESID 24 (W): H 8.410 8.410 8.545 -0.135 RESID 25 (R): N 124.317 124.317 121.935 2.382 RESID 25 (R): HA 4.659 4.659 4.881 -0.222 RESID 25 (R): C 175.388 175.388 175.221 0.167 RESID 25 (R): CA 54.300 54.300 54.163 0.137 RESID 25 (R): CB 32.756 32.756 32.347 0.409 RESID 25 (R): H 9.147 9.147 8.928 0.219 RESID 26 (R): N 119.065 119.065 119.410 -0.345 RESID 26 (R): HA 5.375 5.375 5.330 0.045 RESID 26 (R): C 176.947 176.947 176.687 0.260 RESID 26 (R): CA 54.256 54.256 53.908 0.348 RESID 26 (R): CB 33.981 33.981 31.624 2.357 RESID 26 (R): H 8.329 8.329 8.581 -0.252 RESID 27 (N): N 121.087 121.087 120.928 0.159 RESID 27 (N): HA 4.854 4.854 4.738 0.116 RESID 27 (N): C 177.469 177.469 176.049 1.420 RESID 27 (N): CA 50.644 50.644 52.011 -1.367 RESID 27 (N): CB 38.667 38.667 39.140 -0.473 RESID 27 (N): H 8.852 8.852 8.166 0.686 RESID 28 (A): N 121.634 121.634 120.624 1.010 RESID 28 (A): HA 4.100 4.100 4.125 -0.025 RESID 28 (A): C 178.729 178.729 178.874 -0.145 RESID 28 (A): CA 54.930 54.930 54.318 0.612 RESID 28 (A): CB 18.157 18.157 18.803 -0.646 RESID 28 (A): H 8.565 8.565 8.752 -0.187 RESID 29 (E): N 115.497 115.497 117.772 -2.275 RESID 29 (E): HA 4.322 4.322 4.294 0.028 RESID 29 (E): C 176.463 176.463 177.588 -1.125 RESID 29 (E): CA 56.619 56.619 56.412 0.207 RESID 29 (E): CB 29.211 29.211 30.349 -1.138 RESID 29 (E): H 7.670 7.670 8.140 -0.470 RESID 30 (G): N 107.426 107.426 106.537 0.889 RESID 30 (G): C 174.292 174.292 173.712 0.580 RESID 30 (G): CA 45.254 45.254 44.744 0.510 RESID 30 (G): H 8.186 8.186 8.288 -0.102 RESID 31 (E): N 122.429 122.429 121.321 1.108 RESID 31 (E): HA 4.624 4.624 4.797 -0.173 RESID 31 (E): C 174.006 174.006 174.434 -0.428 RESID 31 (E): CA 53.489 53.489 53.217 0.272 RESID 31 (E): CB 29.221 29.221 29.863 -0.641 RESID 31 (E): H 8.250 8.250 8.381 -0.131 RESID 32 (P): HA 5.010 5.010 5.061 -0.051 RESID 32 (P): C 176.167 176.167 176.389 -0.222 RESID 32 (P): CA 62.722 62.722 62.625 0.097 RESID 32 (P): CB 32.031 32.031 31.323 0.708 RESID 33 (V): N 114.800 114.800 120.477 -5.677 RESID 33 (V): HA 5.741 5.741 4.695 1.046 RESID 33 (V): C 174.756 174.756 175.237 -0.481 RESID 33 (V): CA 58.759 58.759 59.674 -0.915 RESID 33 (V): CB 36.799 36.799 34.301 2.498 RESID 33 (V): H 8.513 8.513 8.831 -0.318 RESID 34 (C): N 121.864 121.864 119.269 2.595 RESID 34 (C): HA 4.225 4.225 4.184 0.041 RESID 34 (C): C 174.890 174.890 176.444 -1.554 RESID 34 (C): CA 57.946 57.946 57.154 0.792 RESID 34 (C): CB 31.054 31.054 29.146 1.908 RESID 34 (C): H 9.818 9.818 8.077 1.741 RESID 35 (N): N 118.528 118.528 120.528 -2.000 RESID 35 (N): HA 4.084 4.084 4.266 -0.182 RESID 35 (N): C 176.491 176.491 177.291 -0.800 RESID 35 (N): CA 57.609 57.609 56.670 0.939 RESID 35 (N): CB 39.471 39.471 37.440 2.031 RESID 35 (N): H 7.848 7.848 8.150 -0.302 RESID 36 (A): N 119.132 119.132 121.502 -2.370 RESID 36 (A): HA 4.138 4.138 4.203 -0.065 RESID 36 (A): C 181.983 181.983 178.929 3.054 RESID 36 (A): CA 55.564 55.564 54.500 1.064 RESID 36 (A): CB 18.382 18.382 18.529 -0.147 RESID 36 (A): H 8.173 8.173 8.443 -0.270 RESID 37 (C): N 122.296 122.296 116.159 6.137 RESID 37 (C): HA 4.014 4.014 4.461 -0.447 RESID 37 (C): C 179.567 179.567 177.429 2.138 RESID 37 (C): CA 65.467 65.467 61.733 3.734 RESID 37 (C): CB 28.909 28.909 27.183 1.726 RESID 37 (C): H 9.277 9.277 7.679 1.598 RESID 38 (G): N 109.645 109.645 109.008 0.637 RESID 38 (G): C 176.325 176.325 175.989 0.336 RESID 38 (G): CA 47.455 47.455 47.013 0.443 RESID 38 (G): H 9.307 9.307 8.168 1.139 RESID 39 (L): N 123.534 123.534 121.179 2.355 RESID 39 (L): HA 4.064 4.064 3.995 0.069 RESID 39 (L): C 178.462 178.462 178.504 -0.042 RESID 39 (L): CA 57.752 57.752 57.210 0.542 RESID 39 (L): CB 41.782 41.782 41.828 -0.046 RESID 39 (L): H 8.744 8.744 8.092 0.652 RESID 40 (Y): N 119.827 119.827 119.763 0.064 RESID 40 (Y): HA 4.079 4.079 4.198 -0.119 RESID 40 (Y): C 178.192 178.192 177.438 0.754 RESID 40 (Y): CA 62.219 62.219 61.593 0.626 RESID 40 (Y): CB 39.741 39.741 38.692 1.049 RESID 40 (Y): H 7.838 7.838 7.713 0.125 RESID 41 (M): N 117.089 117.089 119.028 -1.939 RESID 41 (M): HA 4.532 4.532 4.515 0.017 RESID 41 (M): C 179.203 179.203 178.360 0.843 RESID 41 (M): CA 57.683 57.683 58.629 -0.946 RESID 41 (M): CB 31.780 31.780 32.698 -0.918 RESID 41 (M): H 7.848 7.848 7.910 -0.062 RESID 42 (K): N 120.513 120.513 119.429 1.084 RESID 42 (K): HA 4.021 4.021 4.040 -0.019 RESID 42 (K): C 177.902 177.902 177.955 -0.053 RESID 42 (K): CA 58.892 58.892 58.918 -0.026 RESID 42 (K): CB 32.333 32.333 32.324 0.009 RESID 42 (K): H 7.795 7.795 7.825 -0.030 RESID 43 (L): N 117.559 117.559 118.037 -0.478 RESID 43 (L): HA 4.030 4.030 3.992 0.038 RESID 43 (L): C 178.555 178.555 178.167 0.388 RESID 43 (L): CA 56.779 56.779 56.586 0.193 RESID 43 (L): CB 42.406 42.406 42.386 0.020 RESID 43 (L): H 7.780 7.780 7.442 0.338 RESID 44 (H): N 113.809 113.809 113.345 0.464 RESID 44 (H): HA 4.653 4.653 4.666 -0.013 RESID 44 (H): C 176.699 176.699 175.987 0.712 RESID 44 (H): CA 56.739 56.739 56.144 0.595 RESID 44 (H): CB 31.966 31.966 31.149 0.817 RESID 44 (H): H 8.367 8.367 7.920 0.447 RESID 45 (G): N 108.589 108.589 109.204 -0.615 RESID 45 (G): C 172.853 172.853 173.808 -0.955 RESID 45 (G): CA 46.083 46.083 45.917 0.166 RESID 45 (G): H 8.534 8.534 8.229 0.305 RESID 46 (V): N 112.990 112.990 116.265 -3.275 RESID 46 (V): HA 4.762 4.762 4.767 -0.005 RESID 46 (V): C 171.867 171.867 173.642 -1.775 RESID 46 (V): CA 57.556 57.556 58.278 -0.722 RESID 46 (V): CB 33.456 33.456 33.227 0.229 RESID 46 (V): H 7.365 7.365 7.653 -0.288 RESID 47 (P): HA 4.615 4.615 4.635 -0.020 RESID 47 (P): C 176.310 176.310 176.205 0.105 RESID 47 (P): CA 61.715 61.715 61.824 -0.109 RESID 47 (P): CB 32.124 32.124 32.611 -0.487 RESID 48 (R): N 123.227 123.227 121.560 1.667 RESID 48 (R): HA 3.134 3.134 3.339 -0.205 RESID 48 (R): C 174.677 174.677 174.285 0.392 RESID 48 (R): CA 54.500 54.500 54.321 0.179 RESID 48 (R): CB 32.836 32.836 29.517 3.319 RESID 48 (R): H 8.759 8.759 8.148 0.611 RESID 49 (P): HA 4.311 4.311 4.360 -0.049 RESID 49 (P): C 176.503 176.503 175.847 0.656 RESID 49 (P): CA 62.433 62.433 63.233 -0.801 RESID 49 (P): CB 32.063 32.063 32.606 -0.543 RESID 50 (L): N 122.599 122.599 124.671 -2.072 RESID 50 (L): HA 4.279 4.279 4.452 -0.173 RESID 50 (L): C 177.387 177.387 177.932 -0.545 RESID 50 (L): CA 54.535 54.535 54.108 0.427 RESID 50 (L): CB 42.345 42.345 42.034 0.311 RESID 50 (L): H 8.282 8.282 8.192 0.090 RESID 51 (A): N 123.340 123.340 122.409 0.931 RESID 51 (A): HA 4.246 4.246 4.143 0.103 RESID 51 (A): C 177.611 177.611 178.079 -0.468 RESID 51 (A): CA 52.471 52.471 54.114 -1.643 RESID 51 (A): CB 18.978 18.978 18.797 0.182 RESID 51 (A): H 8.202 8.202 8.077 0.125 RESID 52 (M): N 118.463 118.463 119.756 -1.293 RESID 52 (M): HA 4.414 4.414 4.539 -0.125 RESID 52 (M): C 175.998 175.998 176.250 -0.252 RESID 52 (M): CA 55.392 55.392 54.783 0.608 RESID 52 (M): CB 32.700 32.700 33.085 -0.385 RESID 52 (M): H 8.161 8.161 7.796 0.365 RESID 53 (R): N 122.298 122.298 127.953 -5.655 RESID 53 (R): HA 4.331 4.331 4.117 0.214 RESID 53 (R): C 176.025 176.025 176.419 -0.394 RESID 53 (R): CA 56.000 56.000 57.711 -1.711 RESID 53 (R): CB 30.547 30.547 30.716 -0.169 RESID 53 (R): H 8.234 8.234 8.751 -0.517 RESID 54 (K): N 123.180 123.180 120.007 3.173 RESID 54 (K): HA 4.294 4.294 4.069 0.225 RESID 54 (K): C 176.467 176.467 175.955 0.512 RESID 54 (K): CA 56.354 56.354 56.512 -0.158 RESID 54 (K): CB 32.904 32.904 32.076 0.828 RESID 54 (K): H 8.377 8.377 7.949 0.428 RESID 55 (E): N 121.942 121.942 120.490 1.452 RESID 55 (E): HA 4.302 4.302 3.970 0.332 RESID 55 (E): C 176.868 176.868 175.738 1.130 RESID 55 (E): CA 56.580 56.580 57.838 -1.258 RESID 55 (E): CB 30.242 30.242 29.253 0.989 RESID 55 (E): H 8.509 8.509 8.846 -0.337 RESID 56 (G): N 109.694 109.694 109.330 0.364 RESID 56 (G): C 174.144 174.144 174.228 -0.084 RESID 56 (G): CA 45.117 45.117 44.755 0.362 RESID 56 (G): H 8.409 8.409 8.098 0.311 RESID 57 (I): N 119.901 119.901 120.450 -0.549 RESID 57 (I): HA 4.151 4.151 4.088 0.063 RESID 57 (I): C 176.529 176.529 175.442 1.087 RESID 57 (I): CA 61.303 61.303 60.851 0.452 RESID 57 (I): CB 38.606 38.606 36.879 1.727 RESID 57 (I): H 8.025 8.025 8.308 -0.283 RESID 58 (Q): N 124.003 124.003 127.397 -3.394 RESID 58 (Q): HA 4.411 4.411 4.334 0.077 RESID 58 (Q): C 176.143 176.143 175.370 0.773 RESID 58 (Q): CA 55.731 55.731 55.797 -0.066 RESID 58 (Q): CB 29.258 29.258 28.596 0.662 RESID 58 (Q): H 8.550 8.550 8.312 0.238 RESID 59 (T): N 115.836 115.836 116.356 -0.520 RESID 59 (T): HA 4.296 4.296 4.601 -0.305 RESID 59 (T): C 174.411 174.411 174.560 -0.149 RESID 59 (T): CA 61.953 61.953 61.107 0.846 RESID 59 (T): CB 69.586 69.586 70.624 -1.038 RESID 59 (T): H 8.171 8.171 8.188 -0.017 RESID 60 (R): N 123.534 123.534 127.551 -4.017 RESID 60 (R): HA 4.350 4.350 4.259 0.091 RESID 60 (R): C 176.071 176.071 176.471 -0.400 RESID 60 (R): CA 55.927 55.927 56.327 -0.400 RESID 60 (R): CB 30.731 30.731 28.995 1.736 RESID 60 (R): H 8.301 8.301 8.703 -0.402 RESID 61 (K): N 121.266 121.266 124.080 -2.814 RESID 61 (K): HA 4.298 4.298 4.181 0.117 RESID 61 (K): C 176.325 176.325 176.588 -0.263 RESID 61 (K): CA 56.296 56.296 57.686 -1.390 RESID 61 (K): CB 32.917 32.917 33.314 -0.397 RESID 61 (K): H 8.146 8.146 8.425 -0.279 RESID 62 (R): N 123.156 123.156 116.042 7.114 RESID 62 (R): HA 4.328 4.328 4.412 -0.084 RESID 62 (R): C 175.275 175.275 174.969 0.306 RESID 62 (R): CA 56.082 56.082 55.575 0.507 RESID 62 (R): CB 30.929 30.929 31.511 -0.582 RESID 62 (R): H 8.391 8.391 8.143 0.248 N HA C CA CB H RESID 5 (A): ----- 0.084 ----- 0.705 0.255 ----- RESID 6 (S): -0.318 0.073 -0.375 0.022 1.305 0.219 RESID 7 (R): -4.675 ----- -2.868 -1.343 0.055 0.174 RESID 8 (R): 2.469 0.134 0.322 0.088 0.666 -0.062 RESID 9 (V): -1.122 0.360 -0.926 -1.645 1.209 -0.382 RESID 10 (G): 5.582 ----- -0.126 -0.333 ----- 0.452 RESID 11 (L): 4.273 0.343 1.001 0.445 0.805 -0.014 RESID 12 (S): -0.996 0.168 -0.513 -1.433 0.494 -0.643 RESID 13 (C): -2.970 -0.308 1.074 -0.194 4.946 -0.464 RESID 14 (A): 1.595 0.177 0.461 0.206 0.197 1.155 RESID 15 (N): 1.263 0.165 -0.925 1.165 -0.145 1.055 RESID 16 (C): -1.306 0.051 1.450 3.427 7.765 0.849 RESID 17 (Q): -6.658 0.249 -1.169 0.917 -0.418 -0.258 RESID 18 (T): -0.138 0.152 -1.366 1.291 -0.504 0.356 RESID 19 (T): 1.025 0.723 2.161 -2.196 2.410 -0.360 RESID 20 (T): 8.433 0.018 -1.272 -0.515 -0.606 0.375 RESID 21 (T): 0.631 0.104 ----- -1.012 -3.498 -0.062 RESID 22 (T): ----- -0.139 0.508 -1.832 -0.177 ----- RESID 23 (L): 0.661 -0.341 -0.080 1.202 1.312 -0.350 RESID 24 (W): -3.438 -0.437 0.268 0.170 -0.755 -0.135 RESID 25 (R): 2.382 -0.222 0.167 0.137 0.409 0.219 RESID 26 (R): -0.345 0.045 0.260 0.348 2.357 -0.252 RESID 27 (N): 0.159 0.116 1.420 -1.367 -0.473 0.686 RESID 28 (A): 1.010 -0.025 -0.145 0.612 -0.646 -0.187 RESID 29 (E): -2.275 0.028 -1.125 0.207 -1.138 -0.470 RESID 30 (G): 0.889 ----- 0.580 0.510 ----- -0.102 RESID 31 (E): 1.108 -0.173 -0.428 0.272 -0.641 -0.131 RESID 32 (P): ----- -0.051 -0.222 0.097 0.708 ----- RESID 33 (V): -5.677 1.046 -0.481 -0.915 2.498 -0.318 RESID 34 (C): 2.595 0.041 -1.554 0.792 1.908 1.741 RESID 35 (N): -2.000 -0.182 -0.800 0.939 2.031 -0.302 RESID 36 (A): -2.370 -0.065 3.054 1.064 -0.147 -0.270 RESID 37 (C): 6.137 -0.447 2.138 3.734 1.726 1.598 RESID 38 (G): 0.637 ----- 0.336 0.443 ----- 1.139 RESID 39 (L): 2.355 0.069 -0.042 0.542 -0.046 0.652 RESID 40 (Y): 0.064 -0.119 0.754 0.626 1.049 0.125 RESID 41 (M): -1.939 0.017 0.843 -0.946 -0.918 -0.062 RESID 42 (K): 1.084 -0.019 -0.053 -0.026 0.009 -0.030 RESID 43 (L): -0.478 0.038 0.388 0.193 0.020 0.338 RESID 44 (H): 0.464 -0.013 0.712 0.595 0.817 0.447 RESID 45 (G): -0.615 ----- -0.955 0.166 ----- 0.305 RESID 46 (V): -3.275 -0.005 -1.775 -0.722 0.229 -0.288 RESID 47 (P): ----- -0.020 0.105 -0.109 -0.487 ----- RESID 48 (R): 1.667 -0.205 0.392 0.179 3.319 0.611 RESID 49 (P): ----- -0.049 0.656 -0.801 -0.543 ----- RESID 50 (L): -2.072 -0.173 -0.545 0.427 0.311 0.090 RESID 51 (A): 0.931 0.103 -0.468 -1.643 0.182 0.125 RESID 52 (M): -1.293 -0.125 -0.252 0.608 -0.385 0.365 RESID 53 (R): -5.655 0.214 -0.394 -1.711 -0.169 -0.517 RESID 54 (K): 3.173 0.225 0.512 -0.158 0.828 0.428 RESID 55 (E): 1.452 0.332 1.130 -1.258 0.989 -0.337 RESID 56 (G): 0.364 ----- -0.084 0.362 ----- 0.311 RESID 57 (I): -0.549 0.063 1.087 0.452 1.727 -0.283 RESID 58 (Q): -3.394 0.077 0.773 -0.066 0.662 0.238 RESID 59 (T): -0.520 -0.305 -0.149 0.846 -1.038 -0.017 RESID 60 (R): -4.017 0.091 -0.400 -0.400 1.736 -0.402 RESID 61 (K): -2.814 0.117 -0.263 -1.390 -0.397 -0.279 RESID 62 (R): 7.114 -0.084 0.306 0.507 -0.582 0.248 DATA CS_STAT_INFO N RMS: 3.031 ppm Count: 53 Average Difference: 0.026 +/- 3.060 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 63 Average Difference: -0.064 +/- 0.261 ppm DATA CS_STAT_INFO C RMS: 1.009 ppm Count: 56 Average Difference: -0.055 +/- 1.017 ppm DATA CS_STAT_INFO CA RMS: 1.113 ppm Count: 59 Average Difference: -0.074 +/- 1.120 ppm DATA CS_STAT_INFO CB RMS: 1.845 ppm Count: 54 Average Difference: -0.489 +/- 1.795 ppm DATA CS_STAT_INFO HN RMS: 0.539 ppm Count: 53 Average Difference: -0.138 +/- 0.526 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (M): HA 4.446 4.446 4.303 0.143 RESID 3 (M): CA 55.519 55.519 55.579 -0.060 RESID 3 (M): CB 31.326 31.326 31.288 0.038 RESID 5 (A): HA 4.331 4.331 4.441 -0.110 RESID 5 (A): CA 52.790 52.790 52.332 0.458 RESID 5 (A): CB 18.994 18.994 18.560 0.434 RESID 6 (S): N 114.306 114.306 118.657 -4.351 RESID 6 (S): HA 4.396 4.396 4.599 -0.203 RESID 6 (S): C 174.599 174.599 174.547 0.052 RESID 6 (S): CA 58.426 58.426 58.525 -0.099 RESID 6 (S): CB 63.600 63.600 65.057 -1.457 RESID 6 (S): H 8.188 8.188 8.407 -0.219 RESID 7 (R): N 122.597 122.597 127.415 -4.818 RESID 7 (R): C 173.973 173.973 176.030 -2.057 RESID 7 (R): CA 55.973 55.973 55.707 0.266 RESID 7 (R): CB 30.636 30.636 29.042 1.594 RESID 7 (R): H 8.174 8.174 8.714 -0.540 RESID 8 (R): N 122.661 122.661 123.776 -1.115 RESID 8 (R): HA 4.345 4.345 4.351 -0.006 RESID 8 (R): C 176.078 176.078 175.343 0.735 RESID 8 (R): CA 55.944 55.944 54.919 1.024 RESID 8 (R): CB 30.600 30.600 29.207 1.393 RESID 8 (R): H 8.310 8.310 7.781 0.529 RESID 9 (V): N 120.364 120.364 125.487 -5.123 RESID 9 (V): HA 4.143 4.143 4.154 -0.011 RESID 9 (V): C 176.228 176.228 176.369 -0.141 RESID 9 (V): CA 61.926 61.926 62.638 -0.712 RESID 9 (V): CB 32.884 32.884 30.935 1.949 RESID 9 (V): H 8.044 8.044 8.000 0.044 RESID 10 (G): N 112.431 112.431 117.139 -4.708 RESID 10 (G): C 173.297 173.297 173.874 -0.577 RESID 10 (G): CA 44.861 44.861 46.533 -1.672 RESID 10 (G): H 8.359 8.359 8.408 -0.049 RESID 11 (L): N 122.163 122.163 117.482 4.681 RESID 11 (L): HA 4.020 4.020 4.317 -0.297 RESID 11 (L): C 175.329 175.329 174.238 1.091 RESID 11 (L): CA 54.681 54.681 52.960 1.721 RESID 11 (L): CB 41.985 41.985 44.447 -2.462 RESID 11 (L): H 7.791 7.791 7.377 0.414 RESID 12 (S): N 113.571 113.571 113.761 -0.190 RESID 12 (S): HA 5.008 5.008 5.110 -0.102 RESID 12 (S): C 172.984 172.984 173.591 -0.607 RESID 12 (S): CA 56.015 56.015 57.203 -1.188 RESID 12 (S): CB 65.417 65.417 64.290 1.127 RESID 12 (S): H 7.370 7.370 7.869 -0.499 RESID 13 (C): N 123.033 123.033 126.008 -2.975 RESID 13 (C): HA 4.436 4.436 4.713 -0.277 RESID 13 (C): C 177.379 177.379 176.097 1.282 RESID 13 (C): CA 59.612 59.612 59.043 0.569 RESID 13 (C): CB 31.140 31.140 27.457 3.683 RESID 13 (C): H 8.847 8.847 8.750 0.097 RESID 14 (A): N 133.515 133.515 131.562 1.953 RESID 14 (A): HA 4.166 4.166 4.326 -0.160 RESID 14 (A): C 177.542 177.542 175.710 1.832 RESID 14 (A): CA 55.009 55.009 52.557 2.451 RESID 14 (A): CB 18.984 18.984 17.089 1.895 RESID 14 (A): H 9.562 9.562 8.525 1.037 RESID 15 (N): N 116.510 116.510 116.651 -0.141 RESID 15 (N): HA 4.982 4.982 4.869 0.113 RESID 15 (N): C 174.972 174.972 175.313 -0.341 RESID 15 (N): CA 55.785 55.785 54.875 0.910 RESID 15 (N): CB 40.025 40.025 39.329 0.696 RESID 15 (N): H 9.082 9.082 7.836 1.246 RESID 16 (C): N 118.086 118.086 118.963 -0.877 RESID 16 (C): HA 4.915 4.915 4.601 0.314 RESID 16 (C): C 176.148 176.148 174.924 1.224 RESID 16 (C): CA 59.148 59.148 59.091 0.057 RESID 16 (C): CB 33.675 33.675 28.543 5.132 RESID 16 (C): H 8.754 8.754 7.761 0.993 RESID 17 (Q): N 115.957 115.957 116.763 -0.806 RESID 17 (Q): HA 4.283 4.283 4.083 0.200 RESID 17 (Q): C 175.056 175.056 174.233 0.823 RESID 17 (Q): CA 58.268 58.268 56.369 1.899 RESID 17 (Q): CB 25.963 25.963 27.078 -1.115 RESID 17 (Q): H 8.154 8.154 8.358 -0.204 RESID 18 (T): N 116.736 116.736 112.904 3.832 RESID 18 (T): HA 4.572 4.572 4.677 -0.105 RESID 18 (T): C 173.541 173.541 175.199 -1.658 RESID 18 (T): CA 63.333 63.333 60.448 2.885 RESID 18 (T): CB 68.470 68.470 69.879 -1.409 RESID 18 (T): H 8.570 8.570 7.689 0.881 RESID 19 (T): N 112.629 112.629 120.634 -8.005 RESID 19 (T): HA 5.110 5.110 5.005 0.105 RESID 19 (T): C 175.052 175.052 174.522 0.530 RESID 19 (T): CA 61.201 61.201 61.918 -0.717 RESID 19 (T): CB 69.800 69.800 69.707 0.093 RESID 19 (T): H 8.210 8.210 8.755 -0.545 RESID 20 (T): N 117.956 117.956 116.858 1.098 RESID 20 (T): HA 4.806 4.806 4.687 0.119 RESID 20 (T): C 171.976 171.976 173.533 -1.557 RESID 20 (T): CA 60.247 60.247 61.597 -1.351 RESID 20 (T): CB 70.586 70.586 69.284 1.302 RESID 20 (T): H 8.289 8.289 7.461 0.828 RESID 21 (T): N 117.356 117.356 118.527 -1.171 RESID 21 (T): HA 4.473 4.473 4.415 0.058 RESID 21 (T): CA 60.102 60.102 60.254 -0.152 RESID 21 (T): CB 67.491 67.491 69.290 -1.799 RESID 21 (T): H 7.935 7.935 8.453 -0.518 RESID 22 (T): HA 4.146 4.146 4.458 -0.312 RESID 22 (T): C 174.768 174.768 173.636 1.132 RESID 22 (T): CA 62.686 62.686 61.093 1.593 RESID 22 (T): CB 68.860 68.860 70.998 -2.138 RESID 23 (L): N 123.337 123.337 122.287 1.050 RESID 23 (L): HA 4.335 4.335 4.077 0.258 RESID 23 (L): C 173.967 173.967 175.143 -1.176 RESID 23 (L): CA 55.281 55.281 55.578 -0.297 RESID 23 (L): CB 44.591 44.591 42.212 2.379 RESID 23 (L): H 6.977 6.977 8.385 -1.408 RESID 24 (W): N 124.656 124.656 125.030 -0.374 RESID 24 (W): HA 4.634 4.634 4.954 -0.320 RESID 24 (W): C 176.694 176.694 176.138 0.556 RESID 24 (W): CA 57.089 57.089 56.508 0.581 RESID 24 (W): CB 29.782 29.782 29.305 0.477 RESID 24 (W): H 8.410 8.410 8.147 0.263 RESID 25 (R): N 124.317 124.317 122.591 1.726 RESID 25 (R): HA 4.659 4.659 4.638 0.021 RESID 25 (R): C 175.388 175.388 176.003 -0.615 RESID 25 (R): CA 54.300 54.300 55.137 -0.837 RESID 25 (R): CB 32.756 32.756 32.120 0.637 RESID 25 (R): H 9.147 9.147 8.276 0.871 RESID 26 (R): N 119.065 119.065 116.676 2.389 RESID 26 (R): HA 5.375 5.375 5.131 0.244 RESID 26 (R): C 176.947 176.947 176.205 0.742 RESID 26 (R): CA 54.256 54.256 54.892 -0.636 RESID 26 (R): CB 33.981 33.981 32.180 1.801 RESID 26 (R): H 8.329 8.329 8.510 -0.181 RESID 27 (N): N 121.087 121.087 118.273 2.814 RESID 27 (N): HA 4.854 4.854 5.068 -0.214 RESID 27 (N): C 177.469 177.469 176.337 1.132 RESID 27 (N): CA 50.644 50.644 51.235 -0.591 RESID 27 (N): CB 38.667 38.667 39.338 -0.671 RESID 27 (N): H 8.852 8.852 8.384 0.468 RESID 28 (A): N 121.634 121.634 120.502 1.132 RESID 28 (A): HA 4.100 4.100 4.183 -0.083 RESID 28 (A): C 178.729 178.729 178.661 0.068 RESID 28 (A): CA 54.930 54.930 54.071 0.860 RESID 28 (A): CB 18.157 18.157 18.724 -0.567 RESID 28 (A): H 8.565 8.565 8.647 -0.082 RESID 29 (E): N 115.497 115.497 117.786 -2.289 RESID 29 (E): HA 4.322 4.322 4.332 -0.010 RESID 29 (E): C 176.463 176.463 177.526 -1.063 RESID 29 (E): CA 56.619 56.619 56.303 0.316 RESID 29 (E): CB 29.211 29.211 30.370 -1.159 RESID 29 (E): H 7.670 7.670 8.210 -0.540 RESID 30 (G): N 107.426 107.426 106.133 1.293 RESID 30 (G): C 174.292 174.292 174.449 -0.157 RESID 30 (G): CA 45.254 45.254 44.908 0.346 RESID 30 (G): H 8.186 8.186 7.877 0.309 RESID 31 (E): N 122.429 122.429 121.576 0.853 RESID 31 (E): HA 4.624 4.624 4.704 -0.080 RESID 31 (E): C 174.006 174.006 174.695 -0.689 RESID 31 (E): CA 53.489 53.489 53.420 0.069 RESID 31 (E): CB 29.221 29.221 29.880 -0.658 RESID 31 (E): H 8.250 8.250 8.215 0.035 RESID 32 (P): HA 5.010 5.010 5.030 -0.020 RESID 32 (P): C 176.167 176.167 176.418 -0.251 RESID 32 (P): CA 62.722 62.722 62.701 0.021 RESID 32 (P): CB 32.031 32.031 31.746 0.285 RESID 33 (V): N 114.800 114.800 119.118 -4.318 RESID 33 (V): HA 5.741 5.741 4.740 1.001 RESID 33 (V): C 174.756 174.756 175.444 -0.688 RESID 33 (V): CA 58.759 58.759 59.126 -0.367 RESID 33 (V): CB 36.799 36.799 35.179 1.620 RESID 33 (V): H 8.513 8.513 8.564 -0.051 RESID 34 (C): N 121.864 121.864 117.400 4.464 RESID 34 (C): HA 4.225 4.225 4.123 0.102 RESID 34 (C): C 174.890 174.890 176.576 -1.686 RESID 34 (C): CA 57.946 57.946 58.325 -0.379 RESID 34 (C): CB 31.054 31.054 28.081 2.973 RESID 34 (C): H 9.818 9.818 8.048 1.770 RESID 35 (N): N 118.528 118.528 120.561 -2.033 RESID 35 (N): HA 4.084 4.084 4.351 -0.267 RESID 35 (N): C 176.491 176.491 177.130 -0.639 RESID 35 (N): CA 57.609 57.609 56.108 1.501 RESID 35 (N): CB 39.471 39.471 37.339 2.132 RESID 35 (N): H 7.848 7.848 8.074 -0.226 RESID 36 (A): N 119.132 119.132 121.574 -2.442 RESID 36 (A): HA 4.138 4.138 4.136 0.002 RESID 36 (A): C 181.983 181.983 179.699 2.284 RESID 36 (A): CA 55.564 55.564 54.810 0.754 RESID 36 (A): CB 18.382 18.382 18.408 -0.026 RESID 36 (A): H 8.173 8.173 8.574 -0.401 RESID 37 (C): N 122.296 122.296 116.370 5.926 RESID 37 (C): HA 4.014 4.014 4.350 -0.336 RESID 37 (C): C 179.567 179.567 177.282 2.285 RESID 37 (C): CA 65.467 65.467 61.659 3.808 RESID 37 (C): CB 28.909 28.909 27.294 1.615 RESID 37 (C): H 9.277 9.277 7.673 1.604 RESID 38 (G): N 109.645 109.645 109.115 0.530 RESID 38 (G): C 176.325 176.325 176.011 0.314 RESID 38 (G): CA 47.455 47.455 47.062 0.393 RESID 38 (G): H 9.307 9.307 8.164 1.143 RESID 39 (L): N 123.534 123.534 121.844 1.690 RESID 39 (L): HA 4.064 4.064 4.030 0.034 RESID 39 (L): C 178.462 178.462 178.082 0.380 RESID 39 (L): CA 57.752 57.752 57.455 0.297 RESID 39 (L): CB 41.782 41.782 41.958 -0.176 RESID 39 (L): H 8.744 8.744 8.373 0.371 RESID 40 (Y): N 119.827 119.827 119.519 0.308 RESID 40 (Y): HA 4.079 4.079 4.230 -0.151 RESID 40 (Y): C 178.192 178.192 177.815 0.377 RESID 40 (Y): CA 62.219 62.219 61.910 0.309 RESID 40 (Y): CB 39.741 39.741 38.755 0.986 RESID 40 (Y): H 7.838 7.838 7.648 0.190 RESID 41 (M): N 117.089 117.089 118.829 -1.740 RESID 41 (M): HA 4.532 4.532 4.434 0.098 RESID 41 (M): C 179.203 179.203 177.506 1.697 RESID 41 (M): CA 57.683 57.683 58.278 -0.595 RESID 41 (M): CB 31.780 31.780 33.006 -1.226 RESID 41 (M): H 7.848 7.848 8.132 -0.284 RESID 42 (K): N 120.513 120.513 120.155 0.358 RESID 42 (K): HA 4.021 4.021 4.081 -0.060 RESID 42 (K): C 177.902 177.902 178.100 -0.198 RESID 42 (K): CA 58.892 58.892 58.539 0.353 RESID 42 (K): CB 32.333 32.333 32.018 0.315 RESID 42 (K): H 7.795 7.795 7.564 0.232 RESID 43 (L): N 117.559 117.559 118.734 -1.175 RESID 43 (L): HA 4.030 4.030 4.046 -0.016 RESID 43 (L): C 178.555 178.555 178.559 -0.004 RESID 43 (L): CA 56.779 56.779 56.661 0.118 RESID 43 (L): CB 42.406 42.406 42.511 -0.105 RESID 43 (L): H 7.780 7.780 7.886 -0.106 RESID 44 (H): N 113.809 113.809 113.582 0.227 RESID 44 (H): HA 4.653 4.653 4.651 0.002 RESID 44 (H): C 176.699 176.699 176.443 0.256 RESID 44 (H): CA 56.739 56.739 56.146 0.593 RESID 44 (H): CB 31.966 31.966 30.561 1.405 RESID 44 (H): H 8.367 8.367 7.790 0.577 RESID 45 (G): N 108.589 108.589 109.502 -0.913 RESID 45 (G): C 172.853 172.853 174.103 -1.250 RESID 45 (G): CA 46.083 46.083 45.857 0.226 RESID 45 (G): H 8.534 8.534 7.993 0.541 RESID 46 (V): N 112.990 112.990 118.998 -6.008 RESID 46 (V): HA 4.762 4.762 4.713 0.049 RESID 46 (V): C 171.867 171.867 174.113 -2.246 RESID 46 (V): CA 57.556 57.556 58.565 -1.009 RESID 46 (V): CB 33.456 33.456 32.635 0.821 RESID 46 (V): H 7.365 7.365 7.402 -0.037 RESID 47 (P): HA 4.615 4.615 4.805 -0.190 RESID 47 (P): C 176.310 176.310 176.700 -0.390 RESID 47 (P): CA 61.715 61.715 61.863 -0.148 RESID 47 (P): CB 32.124 32.124 33.041 -0.917 RESID 48 (R): N 123.227 123.227 120.375 2.852 RESID 48 (R): HA 3.134 3.134 3.788 -0.654 RESID 48 (R): C 174.677 174.677 174.235 0.442 RESID 48 (R): CA 54.500 54.500 54.752 -0.252 RESID 48 (R): CB 32.836 32.836 29.888 2.948 RESID 48 (R): H 8.759 8.759 8.463 0.296 RESID 49 (P): HA 4.311 4.311 4.408 -0.097 RESID 49 (P): C 176.503 176.503 177.240 -0.737 RESID 49 (P): CA 62.433 62.433 62.338 0.095 RESID 49 (P): CB 32.063 32.063 32.260 -0.197 RESID 50 (L): N 122.599 122.599 126.905 -4.306 RESID 50 (L): HA 4.279 4.279 4.279 -0.000 RESID 50 (L): C 177.387 177.387 177.061 0.326 RESID 50 (L): CA 54.535 54.535 54.410 0.125 RESID 50 (L): CB 42.345 42.345 39.730 2.615 RESID 50 (L): H 8.282 8.282 8.528 -0.246 RESID 51 (A): N 123.340 123.340 125.728 -2.388 RESID 51 (A): HA 4.246 4.246 3.887 0.359 RESID 51 (A): C 177.611 177.611 176.837 0.774 RESID 51 (A): CA 52.471 52.471 54.238 -1.767 RESID 51 (A): CB 18.978 18.978 17.940 1.038 RESID 51 (A): H 8.202 8.202 8.218 -0.016 RESID 52 (M): N 118.463 118.463 118.203 0.260 RESID 52 (M): HA 4.414 4.414 4.724 -0.310 RESID 52 (M): C 175.998 175.998 174.360 1.638 RESID 52 (M): CA 55.392 55.392 54.859 0.533 RESID 52 (M): CB 32.700 32.700 36.835 -4.135 RESID 52 (M): H 8.161 8.161 8.363 -0.202 RESID 53 (R): N 122.298 122.298 120.894 1.404 RESID 53 (R): HA 4.331 4.331 4.688 -0.357 RESID 53 (R): C 176.025 176.025 174.639 1.386 RESID 53 (R): CA 56.000 56.000 55.492 0.508 RESID 53 (R): CB 30.547 30.547 32.120 -1.573 RESID 53 (R): H 8.234 8.234 8.362 -0.128 RESID 54 (K): N 123.180 123.180 121.296 1.884 RESID 54 (K): HA 4.294 4.294 4.566 -0.272 RESID 54 (K): C 176.467 176.467 176.294 0.173 RESID 54 (K): CA 56.354 56.354 57.095 -0.741 RESID 54 (K): CB 32.904 32.904 33.161 -0.257 RESID 54 (K): H 8.377 8.377 8.772 -0.395 RESID 55 (E): N 121.942 121.942 118.955 2.987 RESID 55 (E): HA 4.302 4.302 4.600 -0.298 RESID 55 (E): C 176.868 176.868 175.851 1.017 RESID 55 (E): CA 56.580 56.580 55.416 1.164 RESID 55 (E): CB 30.242 30.242 31.942 -1.700 RESID 55 (E): H 8.509 8.509 8.061 0.448 RESID 56 (G): N 109.694 109.694 108.370 1.324 RESID 56 (G): C 174.144 174.144 173.462 0.682 RESID 56 (G): CA 45.117 45.117 44.847 0.270 RESID 56 (G): H 8.409 8.409 8.023 0.386 RESID 57 (I): N 119.901 119.901 123.430 -3.529 RESID 57 (I): HA 4.151 4.151 4.263 -0.112 RESID 57 (I): C 176.529 176.529 175.119 1.410 RESID 57 (I): CA 61.303 61.303 60.621 0.682 RESID 57 (I): CB 38.606 38.606 37.232 1.374 RESID 57 (I): H 8.025 8.025 8.247 -0.222 RESID 58 (Q): N 124.003 124.003 126.069 -2.066 RESID 58 (Q): HA 4.411 4.411 4.313 0.098 RESID 58 (Q): C 176.143 176.143 175.655 0.488 RESID 58 (Q): CA 55.731 55.731 55.559 0.172 RESID 58 (Q): CB 29.258 29.258 28.333 0.925 RESID 58 (Q): H 8.550 8.550 8.237 0.313 RESID 59 (T): N 115.836 115.836 118.460 -2.624 RESID 59 (T): HA 4.296 4.296 4.439 -0.143 RESID 59 (T): C 174.411 174.411 175.199 -0.788 RESID 59 (T): CA 61.953 61.953 61.611 0.342 RESID 59 (T): CB 69.586 69.586 70.259 -0.673 RESID 59 (T): H 8.171 8.171 8.039 0.132 RESID 60 (R): N 123.534 123.534 125.599 -2.065 RESID 60 (R): HA 4.350 4.350 4.216 0.134 RESID 60 (R): C 176.071 176.071 176.513 -0.442 RESID 60 (R): CA 55.927 55.927 57.003 -1.076 RESID 60 (R): CB 30.731 30.731 30.564 0.167 RESID 60 (R): H 8.301 8.301 8.665 -0.364 RESID 61 (K): N 121.266 121.266 119.668 1.598 RESID 61 (K): HA 4.298 4.298 3.951 0.347 RESID 61 (K): C 176.325 176.325 175.245 1.080 RESID 61 (K): CA 56.296 56.296 56.645 -0.349 RESID 61 (K): CB 32.917 32.917 30.887 2.030 RESID 61 (K): H 8.146 8.146 7.855 0.291 RESID 62 (R): N 123.156 123.156 121.886 1.270 RESID 62 (R): HA 4.328 4.328 4.439 -0.111 RESID 62 (R): C 175.275 175.275 175.669 -0.394 RESID 62 (R): CA 56.082 56.082 56.318 -0.236 RESID 62 (R): CB 30.929 30.929 30.772 0.157 RESID 62 (R): H 8.391 8.391 8.364 0.027 N HA C CA CB H RESID 5 (A): ----- -0.110 ----- 0.458 0.434 ----- RESID 6 (S): -4.351 -0.203 0.052 -0.099 -1.457 -0.219 RESID 7 (R): -4.818 ----- -2.057 0.266 1.594 -0.540 RESID 8 (R): -1.115 -0.006 0.735 1.024 1.393 0.529 RESID 9 (V): -5.123 -0.011 -0.141 -0.712 1.949 0.044 RESID 10 (G): -4.708 ----- -0.577 -1.672 ----- -0.049 RESID 11 (L): 4.681 -0.297 1.091 1.721 -2.462 0.414 RESID 12 (S): -0.190 -0.102 -0.607 -1.188 1.127 -0.499 RESID 13 (C): -2.975 -0.277 1.282 0.569 3.683 0.097 RESID 14 (A): 1.953 -0.160 1.832 2.451 1.895 1.037 RESID 15 (N): -0.141 0.113 -0.341 0.910 0.696 1.246 RESID 16 (C): -0.877 0.314 1.224 0.057 5.132 0.993 RESID 17 (Q): -0.806 0.200 0.823 1.899 -1.115 -0.204 RESID 18 (T): 3.832 -0.105 -1.658 2.885 -1.409 0.881 RESID 19 (T): -8.005 0.105 0.530 -0.717 0.093 -0.545 RESID 20 (T): 1.098 0.119 -1.557 -1.351 1.302 0.828 RESID 21 (T): -1.171 0.058 ----- -0.152 -1.799 -0.518 RESID 22 (T): ----- -0.312 1.132 1.593 -2.138 ----- RESID 23 (L): 1.050 0.258 -1.176 -0.297 2.379 -1.408 RESID 24 (W): -0.374 -0.320 0.556 0.581 0.477 0.263 RESID 25 (R): 1.726 0.021 -0.615 -0.837 0.637 0.871 RESID 26 (R): 2.389 0.244 0.742 -0.636 1.801 -0.181 RESID 27 (N): 2.814 -0.214 1.132 -0.591 -0.671 0.468 RESID 28 (A): 1.132 -0.083 0.068 0.860 -0.567 -0.082 RESID 29 (E): -2.289 -0.010 -1.063 0.316 -1.159 -0.540 RESID 30 (G): 1.293 ----- -0.157 0.346 ----- 0.309 RESID 31 (E): 0.853 -0.080 -0.689 0.069 -0.658 0.035 RESID 32 (P): ----- -0.020 -0.251 0.021 0.285 ----- RESID 33 (V): -4.318 1.001 -0.688 -0.367 1.620 -0.051 RESID 34 (C): 4.464 0.102 -1.686 -0.379 2.973 1.770 RESID 35 (N): -2.033 -0.267 -0.639 1.501 2.132 -0.226 RESID 36 (A): -2.442 0.002 2.284 0.754 -0.026 -0.401 RESID 37 (C): 5.926 -0.336 2.285 3.808 1.615 1.604 RESID 38 (G): 0.530 ----- 0.314 0.393 ----- 1.143 RESID 39 (L): 1.690 0.034 0.380 0.297 -0.176 0.371 RESID 40 (Y): 0.308 -0.151 0.377 0.309 0.986 0.190 RESID 41 (M): -1.740 0.098 1.697 -0.595 -1.226 -0.284 RESID 42 (K): 0.358 -0.060 -0.198 0.353 0.315 0.232 RESID 43 (L): -1.175 -0.016 -0.004 0.118 -0.105 -0.106 RESID 44 (H): 0.227 0.002 0.256 0.593 1.405 0.577 RESID 45 (G): -0.913 ----- -1.250 0.226 ----- 0.541 RESID 46 (V): -6.008 0.049 -2.246 -1.009 0.821 -0.037 RESID 47 (P): ----- -0.190 -0.390 -0.148 -0.917 ----- RESID 48 (R): 2.852 -0.654 0.442 -0.252 2.948 0.296 RESID 49 (P): ----- -0.097 -0.737 0.095 -0.197 ----- RESID 50 (L): -4.306 -0.000 0.326 0.125 2.615 -0.246 RESID 51 (A): -2.388 0.359 0.774 -1.767 1.038 -0.016 RESID 52 (M): 0.260 -0.310 1.638 0.533 -4.135 -0.202 RESID 53 (R): 1.404 -0.357 1.386 0.508 -1.573 -0.128 RESID 54 (K): 1.884 -0.272 0.173 -0.741 -0.257 -0.395 RESID 55 (E): 2.987 -0.298 1.017 1.164 -1.700 0.448 RESID 56 (G): 1.324 ----- 0.682 0.270 ----- 0.386 RESID 57 (I): -3.529 -0.112 1.410 0.682 1.374 -0.222 RESID 58 (Q): -2.066 0.098 0.488 0.172 0.925 0.313 RESID 59 (T): -2.624 -0.143 -0.788 0.342 -0.673 0.132 RESID 60 (R): -2.065 0.134 -0.442 -1.076 0.167 -0.364 RESID 61 (K): 1.598 0.347 1.080 -0.349 2.030 0.291 RESID 62 (R): 1.270 -0.111 -0.394 -0.236 0.157 0.027 DATA CS_STAT_INFO N RMS: 2.898 ppm Count: 53 Average Difference: 0.427 +/- 2.894 ppm DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 63 Average Difference: 0.014 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 1.057 ppm Count: 56 Average Difference: -0.140 +/- 1.057 ppm DATA CS_STAT_INFO CA RMS: 1.037 ppm Count: 59 Average Difference: -0.221 +/- 1.021 ppm DATA CS_STAT_INFO CB RMS: 1.711 ppm Count: 54 Average Difference: -0.437 +/- 1.670 ppm DATA CS_STAT_INFO HN RMS: 0.606 ppm Count: 53 Average Difference: -0.167 +/- 0.588 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (M): HA 4.446 4.446 4.346 0.100 RESID 3 (M): CA 55.519 55.519 54.749 0.770 RESID 3 (M): CB 31.326 31.326 33.337 -2.011 RESID 5 (A): HA 4.331 4.331 4.788 -0.457 RESID 5 (A): CA 52.790 52.790 51.258 1.532 RESID 5 (A): CB 18.994 18.994 21.290 -2.296 RESID 6 (S): N 114.306 114.306 116.240 -1.934 RESID 6 (S): HA 4.396 4.396 4.486 -0.090 RESID 6 (S): C 174.599 174.599 174.428 0.171 RESID 6 (S): CA 58.426 58.426 58.542 -0.116 RESID 6 (S): CB 63.600 63.600 62.748 0.851 RESID 6 (S): H 8.188 8.188 8.496 -0.308 RESID 7 (R): N 122.597 122.597 124.896 -2.299 RESID 7 (R): C 173.973 173.973 176.249 -2.276 RESID 7 (R): CA 55.973 55.973 57.707 -1.734 RESID 7 (R): CB 30.636 30.636 30.681 -0.045 RESID 7 (R): H 8.174 8.174 8.126 0.048 RESID 8 (R): N 122.661 122.661 121.114 1.547 RESID 8 (R): HA 4.345 4.345 4.386 -0.041 RESID 8 (R): C 176.078 176.078 175.391 0.687 RESID 8 (R): CA 55.944 55.944 55.544 0.400 RESID 8 (R): CB 30.600 30.600 30.382 0.218 RESID 8 (R): H 8.310 8.310 8.265 0.045 RESID 9 (V): N 120.364 120.364 122.967 -2.603 RESID 9 (V): HA 4.143 4.143 4.230 -0.087 RESID 9 (V): C 176.228 176.228 176.005 0.223 RESID 9 (V): CA 61.926 61.926 61.735 0.191 RESID 9 (V): CB 32.884 32.884 32.608 0.277 RESID 9 (V): H 8.044 8.044 8.350 -0.306 RESID 10 (G): N 112.431 112.431 111.566 0.865 RESID 10 (G): C 173.297 173.297 173.268 0.029 RESID 10 (G): CA 44.861 44.861 45.139 -0.278 RESID 10 (G): H 8.359 8.359 8.449 -0.090 RESID 11 (L): N 122.163 122.163 123.710 -1.547 RESID 11 (L): HA 4.020 4.020 4.012 0.008 RESID 11 (L): C 175.329 175.329 175.574 -0.245 RESID 11 (L): CA 54.681 54.681 55.060 -0.379 RESID 11 (L): CB 41.985 41.985 41.435 0.550 RESID 11 (L): H 7.791 7.791 8.247 -0.456 RESID 12 (S): N 113.571 113.571 117.894 -4.323 RESID 12 (S): HA 5.008 5.008 5.074 -0.066 RESID 12 (S): C 172.984 172.984 173.636 -0.652 RESID 12 (S): CA 56.015 56.015 57.076 -1.061 RESID 12 (S): CB 65.417 65.417 65.684 -0.267 RESID 12 (S): H 7.370 7.370 8.034 -0.664 RESID 13 (C): N 123.033 123.033 124.733 -1.700 RESID 13 (C): HA 4.436 4.436 4.684 -0.248 RESID 13 (C): C 177.379 177.379 176.699 0.680 RESID 13 (C): CA 59.612 59.612 59.404 0.208 RESID 13 (C): CB 31.140 31.140 27.022 4.118 RESID 13 (C): H 8.847 8.847 8.448 0.399 RESID 14 (A): N 133.515 133.515 132.485 1.030 RESID 14 (A): HA 4.166 4.166 4.261 -0.095 RESID 14 (A): C 177.542 177.542 175.815 1.727 RESID 14 (A): CA 55.009 55.009 52.925 2.084 RESID 14 (A): CB 18.984 18.984 17.082 1.902 RESID 14 (A): H 9.562 9.562 8.276 1.286 RESID 15 (N): N 116.510 116.510 116.911 -0.401 RESID 15 (N): HA 4.982 4.982 4.820 0.162 RESID 15 (N): C 174.972 174.972 175.157 -0.185 RESID 15 (N): CA 55.785 55.785 54.853 0.932 RESID 15 (N): CB 40.025 40.025 39.279 0.746 RESID 15 (N): H 9.082 9.082 8.039 1.043 RESID 16 (C): N 118.086 118.086 118.910 -0.824 RESID 16 (C): HA 4.915 4.915 4.905 0.010 RESID 16 (C): C 176.148 176.148 175.208 0.940 RESID 16 (C): CA 59.148 59.148 57.524 1.624 RESID 16 (C): CB 33.675 33.675 28.994 4.681 RESID 16 (C): H 8.754 8.754 7.856 0.898 RESID 17 (Q): N 115.957 115.957 116.265 -0.308 RESID 17 (Q): HA 4.283 4.283 4.087 0.196 RESID 17 (Q): C 175.056 175.056 175.207 -0.151 RESID 17 (Q): CA 58.268 58.268 56.992 1.276 RESID 17 (Q): CB 25.963 25.963 26.505 -0.542 RESID 17 (Q): H 8.154 8.154 8.166 -0.012 RESID 18 (T): N 116.736 116.736 114.382 2.354 RESID 18 (T): HA 4.572 4.572 4.353 0.219 RESID 18 (T): C 173.541 173.541 175.763 -2.222 RESID 18 (T): CA 63.333 63.333 63.199 0.134 RESID 18 (T): CB 68.470 68.470 69.836 -1.366 RESID 18 (T): H 8.570 8.570 7.452 1.118 RESID 19 (T): N 112.629 112.629 120.562 -7.933 RESID 19 (T): HA 5.110 5.110 4.845 0.265 RESID 19 (T): C 175.052 175.052 175.862 -0.810 RESID 19 (T): CA 61.201 61.201 62.161 -0.960 RESID 19 (T): CB 69.800 69.800 69.201 0.599 RESID 19 (T): H 8.210 8.210 8.651 -0.441 RESID 20 (T): N 117.956 117.956 120.521 -2.565 RESID 20 (T): HA 4.806 4.806 4.423 0.383 RESID 20 (T): C 171.976 171.976 173.772 -1.796 RESID 20 (T): CA 60.247 60.247 63.021 -2.774 RESID 20 (T): CB 70.586 70.586 67.650 2.936 RESID 20 (T): H 8.289 8.289 7.848 0.441 RESID 21 (T): N 117.356 117.356 116.483 0.873 RESID 21 (T): HA 4.473 4.473 4.425 0.048 RESID 21 (T): CA 60.102 60.102 60.313 -0.211 RESID 21 (T): CB 67.491 67.491 70.601 -3.110 RESID 21 (T): H 7.935 7.935 7.560 0.375 RESID 22 (T): HA 4.146 4.146 4.378 -0.232 RESID 22 (T): C 174.768 174.768 174.383 0.385 RESID 22 (T): CA 62.686 62.686 63.425 -0.739 RESID 22 (T): CB 68.860 68.860 69.314 -0.454 RESID 23 (L): N 123.337 123.337 124.590 -1.253 RESID 23 (L): HA 4.335 4.335 4.362 -0.027 RESID 23 (L): C 173.967 173.967 174.242 -0.275 RESID 23 (L): CA 55.281 55.281 54.415 0.866 RESID 23 (L): CB 44.591 44.591 41.939 2.652 RESID 23 (L): H 6.977 6.977 7.634 -0.657 RESID 24 (W): N 124.656 124.656 125.093 -0.437 RESID 24 (W): HA 4.634 4.634 4.909 -0.275 RESID 24 (W): C 176.694 176.694 176.268 0.426 RESID 24 (W): CA 57.089 57.089 56.963 0.126 RESID 24 (W): CB 29.782 29.782 30.641 -0.859 RESID 24 (W): H 8.410 8.410 7.746 0.664 RESID 25 (R): N 124.317 124.317 122.259 2.058 RESID 25 (R): HA 4.659 4.659 4.817 -0.158 RESID 25 (R): C 175.388 175.388 175.048 0.340 RESID 25 (R): CA 54.300 54.300 54.322 -0.022 RESID 25 (R): CB 32.756 32.756 33.990 -1.234 RESID 25 (R): H 9.147 9.147 8.979 0.168 RESID 26 (R): N 119.065 119.065 119.058 0.007 RESID 26 (R): HA 5.375 5.375 5.146 0.229 RESID 26 (R): C 176.947 176.947 176.763 0.184 RESID 26 (R): CA 54.256 54.256 53.955 0.301 RESID 26 (R): CB 33.981 33.981 31.390 2.591 RESID 26 (R): H 8.329 8.329 8.540 -0.210 RESID 27 (N): N 121.087 121.087 120.785 0.302 RESID 27 (N): HA 4.854 4.854 4.765 0.089 RESID 27 (N): C 177.469 177.469 176.540 0.929 RESID 27 (N): CA 50.644 50.644 52.035 -1.391 RESID 27 (N): CB 38.667 38.667 38.843 -0.176 RESID 27 (N): H 8.852 8.852 8.203 0.649 RESID 28 (A): N 121.634 121.634 121.616 0.018 RESID 28 (A): HA 4.100 4.100 4.204 -0.104 RESID 28 (A): C 178.729 178.729 178.776 -0.047 RESID 28 (A): CA 54.930 54.930 54.552 0.378 RESID 28 (A): CB 18.157 18.157 18.797 -0.640 RESID 28 (A): H 8.565 8.565 8.521 0.044 RESID 29 (E): N 115.497 115.497 117.536 -2.039 RESID 29 (E): HA 4.322 4.322 4.373 -0.051 RESID 29 (E): C 176.463 176.463 176.575 -0.112 RESID 29 (E): CA 56.619 56.619 55.606 1.013 RESID 29 (E): CB 29.211 29.211 29.936 -0.725 RESID 29 (E): H 7.670 7.670 8.189 -0.519 RESID 30 (G): N 107.426 107.426 108.176 -0.750 RESID 30 (G): C 174.292 174.292 174.329 -0.037 RESID 30 (G): CA 45.254 45.254 45.165 0.089 RESID 30 (G): H 8.186 8.186 7.845 0.341 RESID 31 (E): N 122.429 122.429 121.023 1.406 RESID 31 (E): HA 4.624 4.624 4.643 -0.019 RESID 31 (E): C 174.006 174.006 174.650 -0.644 RESID 31 (E): CA 53.489 53.489 53.576 -0.087 RESID 31 (E): CB 29.221 29.221 29.690 -0.469 RESID 31 (E): H 8.250 8.250 8.190 0.060 RESID 32 (P): HA 5.010 5.010 4.977 0.033 RESID 32 (P): C 176.167 176.167 176.886 -0.719 RESID 32 (P): CA 62.722 62.722 62.599 0.123 RESID 32 (P): CB 32.031 32.031 30.844 1.187 RESID 33 (V): N 114.800 114.800 121.350 -6.550 RESID 33 (V): HA 5.741 5.741 4.686 1.055 RESID 33 (V): C 174.756 174.756 175.974 -1.218 RESID 33 (V): CA 58.759 58.759 59.858 -1.099 RESID 33 (V): CB 36.799 36.799 33.531 3.268 RESID 33 (V): H 8.513 8.513 8.263 0.250 RESID 34 (C): N 121.864 121.864 117.336 4.528 RESID 34 (C): HA 4.225 4.225 4.121 0.104 RESID 34 (C): C 174.890 174.890 176.176 -1.286 RESID 34 (C): CA 57.946 57.946 57.649 0.297 RESID 34 (C): CB 31.054 31.054 28.424 2.630 RESID 34 (C): H 9.818 9.818 8.095 1.723 RESID 35 (N): N 118.528 118.528 120.581 -2.053 RESID 35 (N): HA 4.084 4.084 4.220 -0.136 RESID 35 (N): C 176.491 176.491 176.747 -0.256 RESID 35 (N): CA 57.609 57.609 56.810 0.799 RESID 35 (N): CB 39.471 39.471 38.297 1.174 RESID 35 (N): H 7.848 7.848 8.097 -0.249 RESID 36 (A): N 119.132 119.132 121.727 -2.595 RESID 36 (A): HA 4.138 4.138 4.144 -0.006 RESID 36 (A): C 181.983 181.983 180.217 1.766 RESID 36 (A): CA 55.564 55.564 54.864 0.700 RESID 36 (A): CB 18.382 18.382 18.213 0.169 RESID 36 (A): H 8.173 8.173 8.237 -0.064 RESID 37 (C): N 122.296 122.296 116.984 5.312 RESID 37 (C): HA 4.014 4.014 4.360 -0.346 RESID 37 (C): C 179.567 179.567 177.505 2.062 RESID 37 (C): CA 65.467 65.467 62.342 3.125 RESID 37 (C): CB 28.909 28.909 26.681 2.228 RESID 37 (C): H 9.277 9.277 7.853 1.424 RESID 38 (G): N 109.645 109.645 108.638 1.007 RESID 38 (G): C 176.325 176.325 175.914 0.411 RESID 38 (G): CA 47.455 47.455 46.897 0.558 RESID 38 (G): H 9.307 9.307 8.187 1.120 RESID 39 (L): N 123.534 123.534 123.106 0.428 RESID 39 (L): HA 4.064 4.064 4.003 0.061 RESID 39 (L): C 178.462 178.462 177.648 0.814 RESID 39 (L): CA 57.752 57.752 57.547 0.205 RESID 39 (L): CB 41.782 41.782 42.132 -0.350 RESID 39 (L): H 8.744 8.744 8.197 0.547 RESID 40 (Y): N 119.827 119.827 119.777 0.050 RESID 40 (Y): HA 4.079 4.079 4.084 -0.005 RESID 40 (Y): C 178.192 178.192 177.915 0.277 RESID 40 (Y): CA 62.219 62.219 61.859 0.360 RESID 40 (Y): CB 39.741 39.741 38.523 1.218 RESID 40 (Y): H 7.838 7.838 7.690 0.148 RESID 41 (M): N 117.089 117.089 117.587 -0.498 RESID 41 (M): HA 4.532 4.532 4.625 -0.093 RESID 41 (M): C 179.203 179.203 177.597 1.606 RESID 41 (M): CA 57.683 57.683 58.317 -0.634 RESID 41 (M): CB 31.780 31.780 33.106 -1.327 RESID 41 (M): H 7.848 7.848 8.172 -0.324 RESID 42 (K): N 120.513 120.513 119.701 0.812 RESID 42 (K): HA 4.021 4.021 4.120 -0.099 RESID 42 (K): C 177.902 177.902 178.496 -0.594 RESID 42 (K): CA 58.892 58.892 58.361 0.531 RESID 42 (K): CB 32.333 32.333 32.022 0.311 RESID 42 (K): H 7.795 7.795 7.551 0.244 RESID 43 (L): N 117.559 117.559 119.850 -2.291 RESID 43 (L): HA 4.030 4.030 3.850 0.180 RESID 43 (L): C 178.555 178.555 178.693 -0.138 RESID 43 (L): CA 56.779 56.779 57.298 -0.519 RESID 43 (L): CB 42.406 42.406 41.880 0.526 RESID 43 (L): H 7.780 7.780 7.939 -0.159 RESID 44 (H): N 113.809 113.809 114.465 -0.656 RESID 44 (H): HA 4.653 4.653 4.609 0.044 RESID 44 (H): C 176.699 176.699 176.203 0.496 RESID 44 (H): CA 56.739 56.739 57.224 -0.485 RESID 44 (H): CB 31.966 31.966 30.946 1.020 RESID 44 (H): H 8.367 8.367 7.798 0.569 RESID 45 (G): N 108.589 108.589 106.267 2.322 RESID 45 (G): C 172.853 172.853 173.452 -0.599 RESID 45 (G): CA 46.083 46.083 44.970 1.113 RESID 45 (G): H 8.534 8.534 8.075 0.459 RESID 46 (V): N 112.990 112.990 117.481 -4.491 RESID 46 (V): HA 4.762 4.762 4.773 -0.011 RESID 46 (V): C 171.867 171.867 174.656 -2.789 RESID 46 (V): CA 57.556 57.556 58.065 -0.509 RESID 46 (V): CB 33.456 33.456 32.162 1.294 RESID 46 (V): H 7.365 7.365 7.825 -0.460 RESID 47 (P): HA 4.615 4.615 4.491 0.124 RESID 47 (P): C 176.310 176.310 176.510 -0.200 RESID 47 (P): CA 61.715 61.715 62.525 -0.810 RESID 47 (P): CB 32.124 32.124 32.785 -0.661 RESID 48 (R): N 123.227 123.227 119.891 3.336 RESID 48 (R): HA 3.134 3.134 3.671 -0.537 RESID 48 (R): C 174.677 174.677 174.600 0.077 RESID 48 (R): CA 54.500 54.500 53.315 1.185 RESID 48 (R): CB 32.836 32.836 29.810 3.026 RESID 48 (R): H 8.759 8.759 8.244 0.515 RESID 49 (P): HA 4.311 4.311 4.505 -0.194 RESID 49 (P): C 176.503 176.503 176.289 0.214 RESID 49 (P): CA 62.433 62.433 62.618 -0.185 RESID 49 (P): CB 32.063 32.063 31.999 0.064 RESID 50 (L): N 122.599 122.599 125.057 -2.458 RESID 50 (L): HA 4.279 4.279 4.320 -0.041 RESID 50 (L): C 177.387 177.387 177.641 -0.254 RESID 50 (L): CA 54.535 54.535 55.175 -0.640 RESID 50 (L): CB 42.345 42.345 41.767 0.578 RESID 50 (L): H 8.282 8.282 8.383 -0.101 RESID 51 (A): N 123.340 123.340 122.824 0.516 RESID 51 (A): HA 4.246 4.246 4.205 0.041 RESID 51 (A): C 177.611 177.611 178.076 -0.465 RESID 51 (A): CA 52.471 52.471 52.699 -0.228 RESID 51 (A): CB 18.978 18.978 18.363 0.615 RESID 51 (A): H 8.202 8.202 7.865 0.337 RESID 52 (M): N 118.463 118.463 122.013 -3.550 RESID 52 (M): HA 4.414 4.414 4.301 0.113 RESID 52 (M): C 175.998 175.998 177.191 -1.193 RESID 52 (M): CA 55.392 55.392 56.907 -1.514 RESID 52 (M): CB 32.700 32.700 32.544 0.156 RESID 52 (M): H 8.161 8.161 8.201 -0.040 RESID 53 (R): N 122.298 122.298 118.976 3.322 RESID 53 (R): HA 4.331 4.331 4.529 -0.198 RESID 53 (R): C 176.025 176.025 175.574 0.451 RESID 53 (R): CA 56.000 56.000 55.484 0.516 RESID 53 (R): CB 30.547 30.547 30.358 0.190 RESID 53 (R): H 8.234 8.234 7.927 0.307 RESID 54 (K): N 123.180 123.180 122.022 1.158 RESID 54 (K): HA 4.294 4.294 4.167 0.127 RESID 54 (K): C 176.467 176.467 176.614 -0.147 RESID 54 (K): CA 56.354 56.354 57.218 -0.864 RESID 54 (K): CB 32.904 32.904 32.521 0.383 RESID 54 (K): H 8.377 8.377 8.412 -0.035 RESID 55 (E): N 121.942 121.942 118.890 3.052 RESID 55 (E): HA 4.302 4.302 4.149 0.153 RESID 55 (E): C 176.868 176.868 174.707 2.161 RESID 55 (E): CA 56.580 56.580 56.419 0.161 RESID 55 (E): CB 30.242 30.242 29.201 1.042 RESID 55 (E): H 8.509 8.509 8.526 -0.017 RESID 56 (G): N 109.694 109.694 110.464 -0.770 RESID 56 (G): C 174.144 174.144 173.375 0.769 RESID 56 (G): CA 45.117 45.117 44.762 0.355 RESID 56 (G): H 8.409 8.409 8.048 0.361 RESID 57 (I): N 119.901 119.901 121.899 -1.998 RESID 57 (I): HA 4.151 4.151 4.206 -0.055 RESID 57 (I): C 176.529 176.529 176.524 0.005 RESID 57 (I): CA 61.303 61.303 61.098 0.205 RESID 57 (I): CB 38.606 38.606 39.023 -0.417 RESID 57 (I): H 8.025 8.025 8.150 -0.125 RESID 58 (Q): N 124.003 124.003 127.325 -3.322 RESID 58 (Q): HA 4.411 4.411 4.536 -0.125 RESID 58 (Q): C 176.143 176.143 175.023 1.120 RESID 58 (Q): CA 55.731 55.731 54.932 0.799 RESID 58 (Q): CB 29.258 29.258 27.807 1.451 RESID 58 (Q): H 8.550 8.550 8.652 -0.102 RESID 59 (T): N 115.836 115.836 117.871 -2.035 RESID 59 (T): HA 4.296 4.296 4.537 -0.241 RESID 59 (T): C 174.411 174.411 174.170 0.241 RESID 59 (T): CA 61.953 61.953 61.533 0.420 RESID 59 (T): CB 69.586 69.586 70.423 -0.837 RESID 59 (T): H 8.171 8.171 7.836 0.335 RESID 60 (R): N 123.534 123.534 119.894 3.640 RESID 60 (R): HA 4.350 4.350 4.006 0.344 RESID 60 (R): C 176.071 176.071 174.902 1.169 RESID 60 (R): CA 55.927 55.927 57.110 -1.183 RESID 60 (R): CB 30.731 30.731 29.850 0.881 RESID 60 (R): H 8.301 8.301 8.500 -0.199 RESID 61 (K): N 121.266 121.266 120.502 0.764 RESID 61 (K): HA 4.298 4.298 4.163 0.135 RESID 61 (K): C 176.325 176.325 176.916 -0.591 RESID 61 (K): CA 56.296 56.296 57.018 -0.722 RESID 61 (K): CB 32.917 32.917 31.986 0.931 RESID 61 (K): H 8.146 8.146 7.972 0.174 RESID 62 (R): N 123.156 123.156 124.159 -1.003 RESID 62 (R): HA 4.328 4.328 4.115 0.213 RESID 62 (R): C 175.275 175.275 174.795 0.480 RESID 62 (R): CA 56.082 56.082 56.531 -0.449 RESID 62 (R): CB 30.929 30.929 29.847 1.082 RESID 62 (R): H 8.391 8.391 8.619 -0.228 N HA C CA CB H RESID 5 (A): ----- -0.457 ----- 1.532 -2.296 ----- RESID 6 (S): -1.934 -0.090 0.171 -0.116 0.851 -0.308 RESID 7 (R): -2.299 ----- -2.276 -1.734 -0.045 0.048 RESID 8 (R): 1.547 -0.041 0.687 0.400 0.218 0.045 RESID 9 (V): -2.603 -0.087 0.223 0.191 0.277 -0.306 RESID 10 (G): 0.865 ----- 0.029 -0.278 ----- -0.090 RESID 11 (L): -1.547 0.008 -0.245 -0.379 0.550 -0.456 RESID 12 (S): -4.323 -0.066 -0.652 -1.061 -0.267 -0.664 RESID 13 (C): -1.700 -0.248 0.680 0.208 4.118 0.399 RESID 14 (A): 1.030 -0.095 1.727 2.084 1.902 1.286 RESID 15 (N): -0.401 0.162 -0.185 0.932 0.746 1.043 RESID 16 (C): -0.824 0.010 0.940 1.624 4.681 0.898 RESID 17 (Q): -0.308 0.196 -0.151 1.276 -0.542 -0.012 RESID 18 (T): 2.354 0.219 -2.222 0.134 -1.366 1.118 RESID 19 (T): -7.933 0.265 -0.810 -0.960 0.599 -0.441 RESID 20 (T): -2.565 0.383 -1.796 -2.774 2.936 0.441 RESID 21 (T): 0.873 0.048 ----- -0.211 -3.110 0.375 RESID 22 (T): ----- -0.232 0.385 -0.739 -0.454 ----- RESID 23 (L): -1.253 -0.027 -0.275 0.866 2.652 -0.657 RESID 24 (W): -0.437 -0.275 0.426 0.126 -0.859 0.664 RESID 25 (R): 2.058 -0.158 0.340 -0.022 -1.234 0.168 RESID 26 (R): 0.007 0.229 0.184 0.301 2.591 -0.210 RESID 27 (N): 0.302 0.089 0.929 -1.391 -0.176 0.649 RESID 28 (A): 0.018 -0.104 -0.047 0.378 -0.640 0.044 RESID 29 (E): -2.039 -0.051 -0.112 1.013 -0.725 -0.519 RESID 30 (G): -0.750 ----- -0.037 0.089 ----- 0.341 RESID 31 (E): 1.406 -0.019 -0.644 -0.087 -0.469 0.060 RESID 32 (P): ----- 0.033 -0.719 0.123 1.187 ----- RESID 33 (V): -6.550 1.055 -1.218 -1.099 3.268 0.250 RESID 34 (C): 4.528 0.104 -1.286 0.297 2.630 1.723 RESID 35 (N): -2.053 -0.136 -0.256 0.799 1.174 -0.249 RESID 36 (A): -2.595 -0.006 1.766 0.700 0.169 -0.064 RESID 37 (C): 5.312 -0.346 2.062 3.125 2.228 1.424 RESID 38 (G): 1.007 ----- 0.411 0.558 ----- 1.120 RESID 39 (L): 0.428 0.061 0.814 0.205 -0.350 0.547 RESID 40 (Y): 0.050 -0.005 0.277 0.360 1.218 0.148 RESID 41 (M): -0.498 -0.093 1.606 -0.634 -1.327 -0.324 RESID 42 (K): 0.812 -0.099 -0.594 0.531 0.311 0.244 RESID 43 (L): -2.291 0.180 -0.138 -0.519 0.526 -0.159 RESID 44 (H): -0.656 0.044 0.496 -0.485 1.020 0.569 RESID 45 (G): 2.322 ----- -0.599 1.113 ----- 0.459 RESID 46 (V): -4.491 -0.011 -2.789 -0.509 1.294 -0.460 RESID 47 (P): ----- 0.124 -0.200 -0.810 -0.661 ----- RESID 48 (R): 3.336 -0.537 0.077 1.185 3.026 0.515 RESID 49 (P): ----- -0.194 0.214 -0.185 0.064 ----- RESID 50 (L): -2.458 -0.041 -0.254 -0.640 0.578 -0.101 RESID 51 (A): 0.516 0.041 -0.465 -0.228 0.615 0.337 RESID 52 (M): -3.550 0.113 -1.193 -1.514 0.156 -0.040 RESID 53 (R): 3.322 -0.198 0.451 0.516 0.190 0.307 RESID 54 (K): 1.158 0.127 -0.147 -0.864 0.383 -0.035 RESID 55 (E): 3.052 0.153 2.161 0.161 1.042 -0.017 RESID 56 (G): -0.770 ----- 0.769 0.355 ----- 0.361 RESID 57 (I): -1.998 -0.055 0.005 0.205 -0.417 -0.125 RESID 58 (Q): -3.322 -0.125 1.120 0.799 1.451 -0.102 RESID 59 (T): -2.035 -0.241 0.241 0.420 -0.837 0.335 RESID 60 (R): 3.640 0.344 1.169 -1.183 0.881 -0.199 RESID 61 (K): 0.764 0.135 -0.591 -0.722 0.931 0.174 RESID 62 (R): -1.003 0.213 0.480 -0.449 1.082 -0.228 DATA CS_STAT_INFO N RMS: 2.591 ppm Count: 53 Average Difference: 0.462 +/- 2.574 ppm DATA CS_STAT_INFO HA RMS: 0.248 ppm Count: 63 Average Difference: -0.012 +/- 0.250 ppm DATA CS_STAT_INFO C RMS: 0.992 ppm Count: 56 Average Difference: -0.017 +/- 1.001 ppm DATA CS_STAT_INFO CA RMS: 0.962 ppm Count: 59 Average Difference: -0.064 +/- 0.968 ppm DATA CS_STAT_INFO CB RMS: 1.616 ppm Count: 54 Average Difference: -0.551 +/- 1.533 ppm DATA CS_STAT_INFO HN RMS: 0.560 ppm Count: 53 Average Difference: -0.195 +/- 0.530 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 3 (M): HA 4.446 4.446 4.902 -0.456 RESID 3 (M): CA 55.519 55.519 55.046 0.473 RESID 3 (M): CB 31.326 31.326 34.168 -2.842 RESID 5 (A): HA 4.331 4.331 4.280 0.051 RESID 5 (A): CA 52.790 52.790 53.760 -0.970 RESID 5 (A): CB 18.994 18.994 18.922 0.071 RESID 6 (S): N 114.306 114.306 112.568 1.738 RESID 6 (S): HA 4.396 4.396 4.303 0.093 RESID 6 (S): C 174.599 174.599 174.022 0.577 RESID 6 (S): CA 58.426 58.426 58.494 -0.068 RESID 6 (S): CB 63.600 63.600 62.834 0.766 RESID 6 (S): H 8.188 8.188 8.136 0.052 RESID 7 (R): N 122.597 122.597 121.336 1.261 RESID 7 (R): C 173.973 173.973 175.592 -1.619 RESID 7 (R): CA 55.973 55.973 56.682 -0.709 RESID 7 (R): CB 30.636 30.636 29.660 0.976 RESID 7 (R): H 8.174 8.174 8.037 0.137 RESID 8 (R): N 122.661 122.661 126.353 -3.692 RESID 8 (R): HA 4.345 4.345 4.445 -0.100 RESID 8 (R): C 176.078 176.078 174.484 1.594 RESID 8 (R): CA 55.944 55.944 56.381 -0.437 RESID 8 (R): CB 30.600 30.600 31.947 -1.347 RESID 8 (R): H 8.310 8.310 8.228 0.082 RESID 9 (V): N 120.364 120.364 121.021 -0.657 RESID 9 (V): HA 4.143 4.143 4.026 0.117 RESID 9 (V): C 176.228 176.228 175.890 0.338 RESID 9 (V): CA 61.926 61.926 63.021 -1.095 RESID 9 (V): CB 32.884 32.884 29.979 2.905 RESID 9 (V): H 8.044 8.044 8.723 -0.679 RESID 10 (G): N 112.431 112.431 111.643 0.788 RESID 10 (G): C 173.297 173.297 174.031 -0.734 RESID 10 (G): CA 44.861 44.861 45.050 -0.189 RESID 10 (G): H 8.359 8.359 8.707 -0.348 RESID 11 (L): N 122.163 122.163 120.345 1.818 RESID 11 (L): HA 4.020 4.020 4.367 -0.347 RESID 11 (L): C 175.329 175.329 174.956 0.373 RESID 11 (L): CA 54.681 54.681 53.295 1.386 RESID 11 (L): CB 41.985 41.985 43.590 -1.605 RESID 11 (L): H 7.791 7.791 7.443 0.348 RESID 12 (S): N 113.571 113.571 113.921 -0.350 RESID 12 (S): HA 5.008 5.008 5.085 -0.077 RESID 12 (S): C 172.984 172.984 173.675 -0.691 RESID 12 (S): CA 56.015 56.015 57.012 -0.997 RESID 12 (S): CB 65.417 65.417 64.989 0.428 RESID 12 (S): H 7.370 7.370 7.921 -0.551 RESID 13 (C): N 123.033 123.033 124.769 -1.736 RESID 13 (C): HA 4.436 4.436 4.689 -0.254 RESID 13 (C): C 177.379 177.379 176.977 0.402 RESID 13 (C): CA 59.612 59.612 59.163 0.449 RESID 13 (C): CB 31.140 31.140 27.290 3.850 RESID 13 (C): H 8.847 8.847 8.669 0.178 RESID 14 (A): N 133.515 133.515 132.075 1.440 RESID 14 (A): HA 4.166 4.166 4.352 -0.186 RESID 14 (A): C 177.542 177.542 175.960 1.582 RESID 14 (A): CA 55.009 55.009 52.804 2.205 RESID 14 (A): CB 18.984 18.984 17.056 1.928 RESID 14 (A): H 9.562 9.562 8.676 0.886 RESID 15 (N): N 116.510 116.510 117.732 -1.222 RESID 15 (N): HA 4.982 4.982 4.722 0.260 RESID 15 (N): C 174.972 174.972 175.553 -0.581 RESID 15 (N): CA 55.785 55.785 53.947 1.837 RESID 15 (N): CB 40.025 40.025 39.804 0.221 RESID 15 (N): H 9.082 9.082 8.260 0.822 RESID 16 (C): N 118.086 118.086 117.593 0.493 RESID 16 (C): HA 4.915 4.915 4.882 0.033 RESID 16 (C): C 176.148 176.148 174.924 1.224 RESID 16 (C): CA 59.148 59.148 57.939 1.209 RESID 16 (C): CB 33.675 33.675 29.180 4.495 RESID 16 (C): H 8.754 8.754 7.820 0.934 RESID 17 (Q): N 115.957 115.957 116.616 -0.659 RESID 17 (Q): HA 4.283 4.283 4.089 0.194 RESID 17 (Q): C 175.056 175.056 175.092 -0.036 RESID 17 (Q): CA 58.268 58.268 56.750 1.518 RESID 17 (Q): CB 25.963 25.963 26.523 -0.560 RESID 17 (Q): H 8.154 8.154 8.138 0.016 RESID 18 (T): N 116.736 116.736 114.881 1.855 RESID 18 (T): HA 4.572 4.572 4.304 0.268 RESID 18 (T): C 173.541 173.541 175.992 -2.451 RESID 18 (T): CA 63.333 63.333 63.333 0.000 RESID 18 (T): CB 68.470 68.470 69.667 -1.197 RESID 18 (T): H 8.570 8.570 7.586 0.984 RESID 19 (T): N 112.629 112.629 119.980 -7.351 RESID 19 (T): HA 5.110 5.110 4.896 0.214 RESID 19 (T): C 175.052 175.052 174.517 0.535 RESID 19 (T): CA 61.201 61.201 62.317 -1.116 RESID 19 (T): CB 69.800 69.800 69.060 0.740 RESID 19 (T): H 8.210 8.210 8.597 -0.387 RESID 20 (T): N 117.956 117.956 116.665 1.291 RESID 20 (T): HA 4.806 4.806 4.601 0.205 RESID 20 (T): C 171.976 171.976 172.515 -0.539 RESID 20 (T): CA 60.247 60.247 62.363 -2.116 RESID 20 (T): CB 70.586 70.586 69.880 0.706 RESID 20 (T): H 8.289 8.289 7.474 0.815 RESID 21 (T): N 117.356 117.356 119.452 -2.096 RESID 21 (T): HA 4.473 4.473 4.455 0.018 RESID 21 (T): CA 60.102 60.102 59.559 0.543 RESID 21 (T): CB 67.491 67.491 70.557 -3.066 RESID 21 (T): H 7.935 7.935 7.463 0.472 RESID 22 (T): HA 4.146 4.146 4.304 -0.158 RESID 22 (T): C 174.768 174.768 174.085 0.683 RESID 22 (T): CA 62.686 62.686 62.460 0.226 RESID 22 (T): CB 68.860 68.860 68.811 0.049 RESID 23 (L): N 123.337 123.337 122.333 1.004 RESID 23 (L): HA 4.335 4.335 4.669 -0.334 RESID 23 (L): C 173.967 173.967 174.633 -0.666 RESID 23 (L): CA 55.281 55.281 54.878 0.403 RESID 23 (L): CB 44.591 44.591 43.942 0.649 RESID 23 (L): H 6.977 6.977 6.994 -0.017 RESID 24 (W): N 124.656 124.656 127.427 -2.771 RESID 24 (W): HA 4.634 4.634 4.965 -0.331 RESID 24 (W): C 176.694 176.694 176.341 0.353 RESID 24 (W): CA 57.089 57.089 56.575 0.514 RESID 24 (W): CB 29.782 29.782 29.340 0.442 RESID 24 (W): H 8.410 8.410 8.341 0.069 RESID 25 (R): N 124.317 124.317 123.292 1.025 RESID 25 (R): HA 4.659 4.659 4.658 0.001 RESID 25 (R): C 175.388 175.388 175.855 -0.467 RESID 25 (R): CA 54.300 54.300 55.292 -0.993 RESID 25 (R): CB 32.756 32.756 31.929 0.827 RESID 25 (R): H 9.147 9.147 8.554 0.593 RESID 26 (R): N 119.065 119.065 118.432 0.633 RESID 26 (R): HA 5.375 5.375 5.291 0.084 RESID 26 (R): C 176.947 176.947 176.382 0.565 RESID 26 (R): CA 54.256 54.256 53.810 0.446 RESID 26 (R): CB 33.981 33.981 31.523 2.458 RESID 26 (R): H 8.329 8.329 8.514 -0.185 RESID 27 (N): N 121.087 121.087 122.135 -1.048 RESID 27 (N): HA 4.854 4.854 4.853 0.001 RESID 27 (N): C 177.469 177.469 176.728 0.741 RESID 27 (N): CA 50.644 50.644 51.918 -1.274 RESID 27 (N): CB 38.667 38.667 39.111 -0.445 RESID 27 (N): H 8.852 8.852 8.325 0.527 RESID 28 (A): N 121.634 121.634 121.709 -0.075 RESID 28 (A): HA 4.100 4.100 4.173 -0.073 RESID 28 (A): C 178.729 178.729 178.868 -0.139 RESID 28 (A): CA 54.930 54.930 54.465 0.465 RESID 28 (A): CB 18.157 18.157 18.675 -0.518 RESID 28 (A): H 8.565 8.565 8.716 -0.151 RESID 29 (E): N 115.497 115.497 117.714 -2.217 RESID 29 (E): HA 4.322 4.322 4.323 -0.001 RESID 29 (E): C 176.463 176.463 177.126 -0.663 RESID 29 (E): CA 56.619 56.619 56.021 0.598 RESID 29 (E): CB 29.211 29.211 30.143 -0.932 RESID 29 (E): H 7.670 7.670 8.205 -0.535 RESID 30 (G): N 107.426 107.426 108.095 -0.669 RESID 30 (G): C 174.292 174.292 173.576 0.716 RESID 30 (G): CA 45.254 45.254 45.077 0.177 RESID 30 (G): H 8.186 8.186 7.861 0.325 RESID 31 (E): N 122.429 122.429 120.087 2.342 RESID 31 (E): HA 4.624 4.624 4.809 -0.185 RESID 31 (E): C 174.006 174.006 174.448 -0.442 RESID 31 (E): CA 53.489 53.489 53.065 0.424 RESID 31 (E): CB 29.221 29.221 30.188 -0.967 RESID 31 (E): H 8.250 8.250 8.309 -0.059 RESID 32 (P): HA 5.010 5.010 5.088 -0.078 RESID 32 (P): C 176.167 176.167 176.818 -0.651 RESID 32 (P): CA 62.722 62.722 62.872 -0.150 RESID 32 (P): CB 32.031 32.031 31.244 0.787 RESID 33 (V): N 114.800 114.800 118.905 -4.105 RESID 33 (V): HA 5.741 5.741 4.762 0.979 RESID 33 (V): C 174.756 174.756 175.674 -0.918 RESID 33 (V): CA 58.759 58.759 59.013 -0.254 RESID 33 (V): CB 36.799 36.799 35.165 1.634 RESID 33 (V): H 8.513 8.513 8.401 0.112 RESID 34 (C): N 121.864 121.864 116.468 5.396 RESID 34 (C): HA 4.225 4.225 4.508 -0.283 RESID 34 (C): C 174.890 174.890 176.411 -1.521 RESID 34 (C): CA 57.946 57.946 57.773 0.173 RESID 34 (C): CB 31.054 31.054 28.698 2.357 RESID 34 (C): H 9.818 9.818 8.270 1.548 RESID 35 (N): N 118.528 118.528 120.465 -1.937 RESID 35 (N): HA 4.084 4.084 4.283 -0.199 RESID 35 (N): C 176.491 176.491 177.068 -0.577 RESID 35 (N): CA 57.609 57.609 56.643 0.966 RESID 35 (N): CB 39.471 39.471 38.208 1.263 RESID 35 (N): H 7.848 7.848 8.294 -0.446 RESID 36 (A): N 119.132 119.132 121.498 -2.366 RESID 36 (A): HA 4.138 4.138 4.140 -0.002 RESID 36 (A): C 181.983 181.983 179.773 2.210 RESID 36 (A): CA 55.564 55.564 55.013 0.551 RESID 36 (A): CB 18.382 18.382 18.258 0.124 RESID 36 (A): H 8.173 8.173 8.410 -0.237 RESID 37 (C): N 122.296 122.296 117.155 5.141 RESID 37 (C): HA 4.014 4.014 4.231 -0.217 RESID 37 (C): C 179.567 179.567 177.724 1.843 RESID 37 (C): CA 65.467 65.467 62.552 2.915 RESID 37 (C): CB 28.909 28.909 26.440 2.469 RESID 37 (C): H 9.277 9.277 7.744 1.533 RESID 38 (G): N 109.645 109.645 108.507 1.138 RESID 38 (G): C 176.325 176.325 175.954 0.371 RESID 38 (G): CA 47.455 47.455 46.903 0.552 RESID 38 (G): H 9.307 9.307 7.928 1.379 RESID 39 (L): N 123.534 123.534 122.503 1.031 RESID 39 (L): HA 4.064 4.064 3.960 0.104 RESID 39 (L): C 178.462 178.462 178.429 0.033 RESID 39 (L): CA 57.752 57.752 57.501 0.251 RESID 39 (L): CB 41.782 41.782 41.873 -0.091 RESID 39 (L): H 8.744 8.744 8.006 0.738 RESID 40 (Y): N 119.827 119.827 119.794 0.033 RESID 40 (Y): HA 4.079 4.079 4.280 -0.201 RESID 40 (Y): C 178.192 178.192 177.832 0.360 RESID 40 (Y): CA 62.219 62.219 61.822 0.397 RESID 40 (Y): CB 39.741 39.741 38.865 0.876 RESID 40 (Y): H 7.838 7.838 8.011 -0.173 RESID 41 (M): N 117.089 117.089 117.606 -0.517 RESID 41 (M): HA 4.532 4.532 4.479 0.053 RESID 41 (M): C 179.203 179.203 178.113 1.090 RESID 41 (M): CA 57.683 57.683 58.575 -0.892 RESID 41 (M): CB 31.780 31.780 32.721 -0.941 RESID 41 (M): H 7.848 7.848 7.676 0.172 RESID 42 (K): N 120.513 120.513 119.190 1.323 RESID 42 (K): HA 4.021 4.021 4.116 -0.095 RESID 42 (K): C 177.902 177.902 178.764 -0.862 RESID 42 (K): CA 58.892 58.892 58.124 0.768 RESID 42 (K): CB 32.333 32.333 32.387 -0.054 RESID 42 (K): H 7.795 7.795 7.544 0.251 RESID 43 (L): N 117.559 117.559 118.194 -0.635 RESID 43 (L): HA 4.030 4.030 3.999 0.031 RESID 43 (L): C 178.555 178.555 178.450 0.105 RESID 43 (L): CA 56.779 56.779 56.889 -0.110 RESID 43 (L): CB 42.406 42.406 42.060 0.346 RESID 43 (L): H 7.780 7.780 7.792 -0.012 RESID 44 (H): N 113.809 113.809 113.172 0.637 RESID 44 (H): HA 4.653 4.653 4.700 -0.047 RESID 44 (H): C 176.699 176.699 176.607 0.092 RESID 44 (H): CA 56.739 56.739 55.978 0.760 RESID 44 (H): CB 31.966 31.966 30.583 1.383 RESID 44 (H): H 8.367 8.367 7.801 0.566 RESID 45 (G): N 108.589 108.589 109.079 -0.490 RESID 45 (G): C 172.853 172.853 174.635 -1.782 RESID 45 (G): CA 46.083 46.083 45.972 0.111 RESID 45 (G): H 8.534 8.534 7.812 0.722 RESID 46 (V): N 112.990 112.990 119.517 -6.527 RESID 46 (V): HA 4.762 4.762 4.742 0.020 RESID 46 (V): C 171.867 171.867 174.800 -2.933 RESID 46 (V): CA 57.556 57.556 59.219 -1.663 RESID 46 (V): CB 33.456 33.456 32.226 1.230 RESID 46 (V): H 7.365 7.365 7.635 -0.270 RESID 47 (P): HA 4.615 4.615 4.571 0.044 RESID 47 (P): C 176.310 176.310 176.545 -0.235 RESID 47 (P): CA 61.715 61.715 61.899 -0.184 RESID 47 (P): CB 32.124 32.124 32.707 -0.583 RESID 48 (R): N 123.227 123.227 120.205 3.022 RESID 48 (R): HA 3.134 3.134 3.452 -0.318 RESID 48 (R): C 174.677 174.677 174.181 0.496 RESID 48 (R): CA 54.500 54.500 54.181 0.319 RESID 48 (R): CB 32.836 32.836 29.584 3.252 RESID 48 (R): H 8.759 8.759 8.256 0.503 RESID 49 (P): HA 4.311 4.311 4.413 -0.102 RESID 49 (P): C 176.503 176.503 176.530 -0.027 RESID 49 (P): CA 62.433 62.433 62.938 -0.505 RESID 49 (P): CB 32.063 32.063 32.131 -0.068 RESID 50 (L): N 122.599 122.599 123.883 -1.284 RESID 50 (L): HA 4.279 4.279 4.393 -0.114 RESID 50 (L): C 177.387 177.387 178.064 -0.677 RESID 50 (L): CA 54.535 54.535 54.861 -0.326 RESID 50 (L): CB 42.345 42.345 42.003 0.342 RESID 50 (L): H 8.282 8.282 8.284 -0.002 RESID 51 (A): N 123.340 123.340 121.578 1.762 RESID 51 (A): HA 4.246 4.246 3.830 0.416 RESID 51 (A): C 177.611 177.611 178.415 -0.804 RESID 51 (A): CA 52.471 52.471 54.258 -1.787 RESID 51 (A): CB 18.978 18.978 17.701 1.277 RESID 51 (A): H 8.202 8.202 7.952 0.250 RESID 52 (M): N 118.463 118.463 116.737 1.726 RESID 52 (M): HA 4.414 4.414 3.915 0.499 RESID 52 (M): C 175.998 175.998 177.196 -1.198 RESID 52 (M): CA 55.392 55.392 58.068 -2.675 RESID 52 (M): CB 32.700 32.700 31.645 1.055 RESID 52 (M): H 8.161 8.161 8.274 -0.113 RESID 53 (R): N 122.298 122.298 119.769 2.529 RESID 53 (R): HA 4.331 4.331 4.473 -0.142 RESID 53 (R): C 176.025 176.025 175.630 0.395 RESID 53 (R): CA 56.000 56.000 54.470 1.530 RESID 53 (R): CB 30.547 30.547 27.940 2.607 RESID 53 (R): H 8.234 8.234 8.135 0.099 RESID 54 (K): N 123.180 123.180 123.042 0.138 RESID 54 (K): HA 4.294 4.294 3.958 0.336 RESID 54 (K): C 176.467 176.467 175.975 0.492 RESID 54 (K): CA 56.354 56.354 57.576 -1.222 RESID 54 (K): CB 32.904 32.904 30.656 2.248 RESID 54 (K): H 8.377 8.377 7.702 0.675 RESID 55 (E): N 121.942 121.942 115.701 6.241 RESID 55 (E): HA 4.302 4.302 4.022 0.280 RESID 55 (E): C 176.868 176.868 176.401 0.467 RESID 55 (E): CA 56.580 56.580 56.495 0.085 RESID 55 (E): CB 30.242 30.242 27.679 2.563 RESID 55 (E): H 8.509 8.509 8.299 0.210 RESID 56 (G): N 109.694 109.694 107.835 1.859 RESID 56 (G): C 174.144 174.144 174.438 -0.294 RESID 56 (G): CA 45.117 45.117 44.442 0.675 RESID 56 (G): H 8.409 8.409 7.709 0.700 RESID 57 (I): N 119.901 119.901 117.369 2.532 RESID 57 (I): HA 4.151 4.151 4.180 -0.029 RESID 57 (I): C 176.529 176.529 175.463 1.066 RESID 57 (I): CA 61.303 61.303 61.903 -0.600 RESID 57 (I): CB 38.606 38.606 38.464 0.142 RESID 57 (I): H 8.025 8.025 8.005 0.020 RESID 58 (Q): N 124.003 124.003 125.636 -1.633 RESID 58 (Q): HA 4.411 4.411 4.597 -0.186 RESID 58 (Q): C 176.143 176.143 175.748 0.395 RESID 58 (Q): CA 55.731 55.731 55.014 0.717 RESID 58 (Q): CB 29.258 29.258 30.784 -1.526 RESID 58 (Q): H 8.550 8.550 8.344 0.206 RESID 59 (T): N 115.836 115.836 115.278 0.558 RESID 59 (T): HA 4.296 4.296 4.312 -0.016 RESID 59 (T): C 174.411 174.411 175.633 -1.222 RESID 59 (T): CA 61.953 61.953 61.331 0.622 RESID 59 (T): CB 69.586 69.586 69.951 -0.365 RESID 59 (T): H 8.171 8.171 8.432 -0.261 RESID 60 (R): N 123.534 123.534 122.493 1.041 RESID 60 (R): HA 4.350 4.350 4.127 0.223 RESID 60 (R): C 176.071 176.071 177.635 -1.564 RESID 60 (R): CA 55.927 55.927 57.789 -1.862 RESID 60 (R): CB 30.731 30.731 29.931 0.800 RESID 60 (R): H 8.301 8.301 8.641 -0.340 RESID 61 (K): N 121.266 121.266 122.122 -0.856 RESID 61 (K): HA 4.298 4.298 4.332 -0.034 RESID 61 (K): C 176.325 176.325 176.780 -0.455 RESID 61 (K): CA 56.296 56.296 55.951 0.345 RESID 61 (K): CB 32.917 32.917 31.335 1.581 RESID 61 (K): H 8.146 8.146 8.321 -0.175 RESID 62 (R): N 123.156 123.156 123.270 -0.114 RESID 62 (R): HA 4.328 4.328 4.314 0.014 RESID 62 (R): C 175.275 175.275 175.917 -0.642 RESID 62 (R): CA 56.082 56.082 56.843 -0.761 RESID 62 (R): CB 30.929 30.929 30.723 0.206 RESID 62 (R): H 8.391 8.391 8.550 -0.159 N HA C CA CB H RESID 5 (A): ----- 0.051 ----- -0.970 0.071 ----- RESID 6 (S): 1.738 0.093 0.577 -0.068 0.766 0.052 RESID 7 (R): 1.261 ----- -1.619 -0.709 0.976 0.137 RESID 8 (R): -3.692 -0.100 1.594 -0.437 -1.347 0.082 RESID 9 (V): -0.657 0.117 0.338 -1.095 2.905 -0.679 RESID 10 (G): 0.788 ----- -0.734 -0.189 ----- -0.348 RESID 11 (L): 1.818 -0.347 0.373 1.386 -1.605 0.348 RESID 12 (S): -0.350 -0.077 -0.691 -0.997 0.428 -0.551 RESID 13 (C): -1.736 -0.254 0.402 0.449 3.850 0.178 RESID 14 (A): 1.440 -0.186 1.582 2.205 1.928 0.886 RESID 15 (N): -1.222 0.260 -0.581 1.837 0.221 0.822 RESID 16 (C): 0.493 0.033 1.224 1.209 4.495 0.934 RESID 17 (Q): -0.659 0.194 -0.036 1.518 -0.560 0.016 RESID 18 (T): 1.855 0.268 -2.451 0.000 -1.197 0.984 RESID 19 (T): -7.351 0.214 0.535 -1.116 0.740 -0.387 RESID 20 (T): 1.291 0.205 -0.539 -2.116 0.706 0.815 RESID 21 (T): -2.096 0.018 ----- 0.543 -3.066 0.472 RESID 22 (T): ----- -0.158 0.683 0.226 0.049 ----- RESID 23 (L): 1.004 -0.334 -0.666 0.403 0.649 -0.017 RESID 24 (W): -2.771 -0.331 0.353 0.514 0.442 0.069 RESID 25 (R): 1.025 0.001 -0.467 -0.993 0.827 0.593 RESID 26 (R): 0.633 0.084 0.565 0.446 2.458 -0.185 RESID 27 (N): -1.048 0.001 0.741 -1.274 -0.445 0.527 RESID 28 (A): -0.075 -0.073 -0.139 0.465 -0.518 -0.151 RESID 29 (E): -2.217 -0.001 -0.663 0.598 -0.932 -0.535 RESID 30 (G): -0.669 ----- 0.716 0.177 ----- 0.325 RESID 31 (E): 2.342 -0.185 -0.442 0.424 -0.967 -0.059 RESID 32 (P): ----- -0.078 -0.651 -0.150 0.787 ----- RESID 33 (V): -4.105 0.979 -0.918 -0.254 1.634 0.112 RESID 34 (C): 5.396 -0.283 -1.521 0.173 2.357 1.548 RESID 35 (N): -1.937 -0.199 -0.577 0.966 1.263 -0.446 RESID 36 (A): -2.366 -0.002 2.210 0.551 0.124 -0.237 RESID 37 (C): 5.141 -0.217 1.843 2.915 2.469 1.533 RESID 38 (G): 1.138 ----- 0.371 0.552 ----- 1.379 RESID 39 (L): 1.031 0.104 0.033 0.251 -0.091 0.738 RESID 40 (Y): 0.033 -0.201 0.360 0.397 0.876 -0.173 RESID 41 (M): -0.517 0.053 1.090 -0.892 -0.941 0.172 RESID 42 (K): 1.323 -0.095 -0.862 0.768 -0.054 0.251 RESID 43 (L): -0.635 0.031 0.105 -0.110 0.346 -0.012 RESID 44 (H): 0.637 -0.047 0.092 0.760 1.383 0.566 RESID 45 (G): -0.490 ----- -1.782 0.111 ----- 0.722 RESID 46 (V): -6.527 0.020 -2.933 -1.663 1.230 -0.270 RESID 47 (P): ----- 0.044 -0.235 -0.184 -0.583 ----- RESID 48 (R): 3.022 -0.318 0.496 0.319 3.252 0.503 RESID 49 (P): ----- -0.102 -0.027 -0.505 -0.068 ----- RESID 50 (L): -1.284 -0.114 -0.677 -0.326 0.342 -0.002 RESID 51 (A): 1.762 0.416 -0.804 -1.787 1.277 0.250 RESID 52 (M): 1.726 0.499 -1.198 -2.675 1.055 -0.113 RESID 53 (R): 2.529 -0.142 0.395 1.530 2.607 0.099 RESID 54 (K): 0.138 0.336 0.492 -1.222 2.248 0.675 RESID 55 (E): 6.241 0.280 0.467 0.085 2.563 0.210 RESID 56 (G): 1.859 ----- -0.294 0.675 ----- 0.700 RESID 57 (I): 2.532 -0.029 1.066 -0.600 0.142 0.020 RESID 58 (Q): -1.633 -0.186 0.395 0.717 -1.526 0.206 RESID 59 (T): 0.558 -0.016 -1.222 0.622 -0.365 -0.261 RESID 60 (R): 1.041 0.223 -1.564 -1.862 0.800 -0.340 RESID 61 (K): -0.856 -0.034 -0.455 0.345 1.581 -0.175 RESID 62 (R): -0.114 0.014 -0.642 -0.761 0.206 -0.159 DATA CS_STAT_INFO N RMS: 2.466 ppm Count: 53 Average Difference: -0.128 +/- 2.486 ppm DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 63 Average Difference: -0.020 +/- 0.254 ppm DATA CS_STAT_INFO C RMS: 1.006 ppm Count: 56 Average Difference: 0.112 +/- 1.009 ppm DATA CS_STAT_INFO CA RMS: 1.042 ppm Count: 59 Average Difference: -0.028 +/- 1.050 ppm DATA CS_STAT_INFO CB RMS: 1.626 ppm Count: 54 Average Difference: -0.610 +/- 1.522 ppm DATA CS_STAT_INFO HN RMS: 0.560 ppm Count: 53 Average Difference: -0.223 +/- 0.518 ppm