For BMRB entry 19666: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.746 124.746 125.409 -0.663 RESID 2 (A): HA 4.227 4.227 4.570 -0.343 RESID 2 (A): C 176.106 176.106 176.240 -0.134 RESID 2 (A): CA 52.504 52.504 51.182 1.322 RESID 2 (A): CB 19.016 19.016 19.808 -0.792 RESID 2 (A): H 8.421 8.421 8.140 0.281 RESID 3 (K): N 120.527 120.527 118.565 1.962 RESID 3 (K): HA 4.336 4.336 4.521 -0.185 RESID 3 (K): C 175.343 175.343 174.793 0.550 RESID 3 (K): CA 54.848 54.848 54.571 0.277 RESID 3 (K): CB 34.392 34.392 34.408 -0.016 RESID 3 (K): H 8.275 8.275 7.989 0.286 RESID 4 (D): N 120.351 120.351 120.281 0.070 RESID 4 (D): HA 4.377 4.377 4.220 0.157 RESID 4 (D): C 177.084 177.084 177.744 -0.660 RESID 4 (D): CA 55.908 55.908 56.404 -0.496 RESID 4 (D): CB 41.206 41.206 40.900 0.306 RESID 4 (D): H 8.288 8.288 8.325 -0.037 RESID 5 (G): N 113.320 113.320 113.929 -0.609 RESID 5 (G): C 174.205 174.205 174.525 -0.320 RESID 5 (G): CA 45.496 45.496 44.859 0.637 RESID 5 (G): H 8.823 8.823 8.772 0.051 RESID 6 (D): N 121.054 121.054 123.729 -2.675 RESID 6 (D): HA 4.641 4.641 4.815 -0.174 RESID 6 (D): C 175.139 175.139 175.558 -0.419 RESID 6 (D): CA 55.022 55.022 55.746 -0.724 RESID 6 (D): CB 41.095 41.095 41.240 -0.145 RESID 6 (D): H 8.291 8.291 7.804 0.487 RESID 7 (V): N 110.156 110.156 116.331 -6.175 RESID 7 (V): HA 5.505 5.505 5.246 0.259 RESID 7 (V): C 175.917 175.917 174.617 1.300 RESID 7 (V): CA 59.486 59.486 59.165 0.321 RESID 7 (V): CB 37.503 37.503 36.064 1.439 RESID 7 (V): H 8.242 8.242 8.136 0.106 RESID 8 (E): N 119.824 119.824 121.257 -1.433 RESID 8 (E): HA 4.708 4.708 4.715 -0.007 RESID 8 (E): C 175.138 175.138 175.301 -0.163 RESID 8 (E): CA 55.018 55.018 55.263 -0.245 RESID 8 (E): CB 32.660 32.660 33.031 -0.371 RESID 8 (E): H 8.428 8.428 8.971 -0.543 RESID 9 (G): N 112.265 112.265 110.538 1.727 RESID 9 (G): CA 44.687 44.687 44.325 0.362 RESID 9 (G): H 8.498 8.498 8.344 0.154 RESID 10 (P): HA 4.453 4.453 4.513 -0.060 RESID 10 (P): C 175.902 175.902 176.668 -0.766 RESID 10 (P): CA 62.256 62.256 62.828 -0.572 RESID 10 (P): CB 32.312 32.312 32.248 0.064 RESID 11 (A): N 123.340 123.340 124.858 -1.518 RESID 11 (A): HA 4.161 4.161 4.127 0.034 RESID 11 (A): C 179.442 179.442 178.249 1.193 RESID 11 (A): CA 53.666 53.666 53.229 0.437 RESID 11 (A): CB 17.902 17.902 18.654 -0.752 RESID 11 (A): H 8.424 8.424 8.432 -0.008 RESID 12 (G): N 111.386 111.386 112.087 -0.701 RESID 12 (G): C 174.908 174.908 174.845 0.063 RESID 12 (G): CA 45.155 45.155 44.491 0.664 RESID 12 (G): H 8.795 8.795 8.689 0.106 RESID 13 (C): N 118.593 118.593 116.517 2.076 RESID 13 (C): HA 4.575 4.575 4.826 -0.251 RESID 13 (C): C 173.390 173.390 174.947 -1.557 RESID 13 (C): CA 55.412 55.412 57.238 -1.826 RESID 13 (C): CB 40.858 40.858 28.412 12.446 RESID 13 (C): H 8.051 8.051 8.005 0.046 RESID 14 (K): N 120.527 120.527 121.551 -1.024 RESID 14 (K): HA 4.413 4.413 4.404 0.009 RESID 14 (K): C 174.523 174.523 175.409 -0.886 RESID 14 (K): CA 56.695 56.695 55.773 0.922 RESID 14 (K): CB 34.840 34.840 33.373 1.467 RESID 14 (K): H 8.661 8.661 8.368 0.293 RESID 15 (K): N 120.000 120.000 119.268 0.732 RESID 15 (K): HA 4.045 4.045 4.679 -0.634 RESID 15 (K): C 174.446 174.446 175.347 -0.901 RESID 15 (K): CA 55.806 55.806 54.550 1.256 RESID 15 (K): CB 34.975 34.975 36.349 -1.374 RESID 15 (K): H 7.335 7.335 8.247 -0.912 RESID 16 (Y): N 118.242 118.242 121.898 -3.656 RESID 16 (Y): HA 3.609 3.609 4.201 -0.592 RESID 16 (Y): C 176.146 176.146 175.863 0.283 RESID 16 (Y): CA 59.985 59.985 60.880 -0.895 RESID 16 (Y): CB 39.182 39.182 38.789 0.392 RESID 16 (Y): H 9.183 9.183 8.315 0.868 RESID 17 (D): N 123.164 123.164 121.408 1.756 RESID 17 (D): HA 4.089 4.089 3.912 0.177 RESID 17 (D): C 174.793 174.793 174.181 0.612 RESID 17 (D): CA 55.382 55.382 55.241 0.141 RESID 17 (D): CB 39.934 39.934 39.081 0.853 RESID 17 (D): H 9.185 9.185 7.871 1.314 RESID 18 (V): N 121.230 121.230 116.537 4.693 RESID 18 (V): HA 3.969 3.969 4.176 -0.207 RESID 18 (V): C 175.615 175.615 174.961 0.654 RESID 18 (V): CA 62.527 62.527 60.814 1.713 RESID 18 (V): CB 31.705 31.705 36.063 -4.358 RESID 18 (V): H 7.873 7.873 7.578 0.295 RESID 19 (E): N 126.328 126.328 123.687 2.641 RESID 19 (E): HA 4.851 4.851 4.513 0.338 RESID 19 (E): C 175.883 175.883 176.023 -0.140 RESID 19 (E): CA 57.427 57.427 57.292 0.135 RESID 19 (E): CB 29.543 29.543 30.801 -1.258 RESID 19 (E): H 8.437 8.437 8.517 -0.080 RESID 20 (C): N 117.715 117.715 119.843 -2.128 RESID 20 (C): HA 4.920 4.920 5.007 -0.087 RESID 20 (C): C 172.746 172.746 173.401 -0.655 RESID 20 (C): CA 53.849 53.849 56.051 -2.202 RESID 20 (C): CB 45.604 45.604 30.729 14.876 RESID 20 (C): H 8.357 8.357 8.455 -0.098 RESID 21 (D): N 119.297 119.297 121.810 -2.513 RESID 21 (D): HA 4.780 4.780 4.906 -0.126 RESID 21 (D): C 175.903 175.903 176.890 -0.987 RESID 21 (D): CA 53.839 53.839 53.716 0.123 RESID 21 (D): H 8.077 8.077 8.598 -0.521 RESID 22 (S): N 113.751 113.751 119.920 -6.169 RESID 22 (S): HA 4.066 4.066 4.156 -0.090 RESID 22 (S): C 175.610 175.610 174.775 0.835 RESID 22 (S): CA 59.986 59.986 58.977 1.009 RESID 22 (S): CB 63.377 63.377 62.776 0.601 RESID 22 (S): H 8.477 8.477 9.028 -0.551 RESID 23 (G): N 112.441 112.441 106.926 5.515 RESID 23 (G): C 175.341 175.341 173.809 1.532 RESID 23 (G): CA 45.625 45.625 45.792 -0.168 RESID 23 (G): H 8.666 8.666 8.366 0.300 RESID 24 (E): N 115.429 115.429 119.375 -3.946 RESID 24 (E): HA 4.320 4.320 4.587 -0.267 RESID 24 (E): CA 56.875 56.875 55.777 1.098 RESID 24 (E): CB 32.969 32.969 31.866 1.103 RESID 24 (E): H 7.852 7.852 7.779 0.073 RESID 25 (C): HA 4.880 4.880 4.791 0.089 RESID 25 (C): C 175.605 175.605 175.142 0.463 RESID 25 (C): CA 56.417 56.417 58.240 -1.823 RESID 25 (C): CB 40.007 40.007 28.667 11.340 RESID 26 (C): N 122.988 122.988 120.961 2.027 RESID 26 (C): HA 4.569 4.569 4.387 0.182 RESID 26 (C): C 172.335 172.335 176.637 -4.302 RESID 26 (C): CA 55.441 55.441 60.026 -4.585 RESID 26 (C): CB 38.977 38.977 28.775 10.202 RESID 26 (C): H 9.987 9.987 8.694 1.293 RESID 27 (Q): N 119.472 119.472 120.124 -0.652 RESID 27 (Q): HA 4.156 4.156 4.103 0.053 RESID 27 (Q): C 178.958 178.958 176.959 1.999 RESID 27 (Q): CA 59.397 59.397 58.300 1.097 RESID 27 (Q): CB 29.134 29.134 29.273 -0.139 RESID 27 (Q): H 8.129 8.129 8.310 -0.181 RESID 28 (K): N 111.211 111.211 114.998 -3.787 RESID 28 (K): HA 5.398 5.398 4.990 0.408 RESID 28 (K): C 174.506 174.506 174.637 -0.131 RESID 28 (K): CA 54.717 54.717 55.577 -0.860 RESID 28 (K): CB 40.222 40.222 37.522 2.700 RESID 28 (K): H 7.945 7.945 7.554 0.391 RESID 29 (Q): N 120.527 120.527 119.275 1.252 RESID 29 (Q): HA 5.273 5.273 5.040 0.233 RESID 29 (Q): C 173.392 173.392 173.897 -0.505 RESID 29 (Q): CA 54.499 54.499 55.022 -0.523 RESID 29 (Q): CB 32.993 32.993 33.334 -0.341 RESID 29 (Q): H 9.096 9.096 8.861 0.235 RESID 30 (Y): N 130.371 130.371 126.728 3.643 RESID 30 (Y): HA 3.824 3.824 3.841 -0.017 RESID 30 (Y): C 173.213 173.213 173.360 -0.147 RESID 30 (Y): CA 58.018 58.018 57.296 0.722 RESID 30 (Y): CB 35.574 35.574 37.168 -1.594 RESID 30 (Y): H 8.378 8.378 8.347 0.031 RESID 31 (L): N 132.129 132.129 124.753 7.376 RESID 31 (L): HA 3.855 3.855 4.459 -0.604 RESID 31 (L): C 174.716 174.716 176.584 -1.868 RESID 31 (L): CA 52.890 52.890 53.951 -1.061 RESID 31 (L): CB 46.322 46.322 44.436 1.886 RESID 31 (L): H 8.015 8.015 8.079 -0.064 RESID 32 (W): N 126.855 126.855 122.659 4.196 RESID 32 (W): HA 3.674 3.674 4.207 -0.533 RESID 32 (W): C 176.444 176.444 175.686 0.758 RESID 32 (W): CA 57.808 57.808 57.897 -0.089 RESID 32 (W): CB 24.551 24.551 26.998 -2.447 RESID 32 (W): H 8.835 8.835 8.673 0.162 RESID 33 (Y): N 109.453 109.453 112.549 -3.096 RESID 33 (Y): HA 3.441 3.441 3.161 0.280 RESID 33 (Y): C 173.802 173.802 174.782 -0.980 RESID 33 (Y): CA 59.804 59.804 59.080 0.725 RESID 33 (Y): CB 35.213 35.213 36.717 -1.504 RESID 33 (Y): H 8.021 8.021 8.021 0.000 RESID 34 (K): N 116.660 116.660 117.813 -1.153 RESID 34 (K): HA 4.415 4.415 4.610 -0.195 RESID 34 (K): C 174.545 174.545 174.452 0.093 RESID 34 (K): CA 55.268 55.268 55.035 0.233 RESID 34 (K): CB 37.142 37.142 36.497 0.645 RESID 34 (K): H 6.799 6.799 7.134 -0.335 RESID 35 (W): N 122.637 122.637 125.094 -2.457 RESID 35 (W): HA 4.565 4.565 5.022 -0.457 RESID 35 (W): C 176.720 176.720 176.889 -0.169 RESID 35 (W): CA 58.264 58.264 57.621 0.643 RESID 35 (W): CB 29.346 29.346 29.340 0.006 RESID 35 (W): H 8.786 8.786 8.962 -0.176 RESID 36 (R): N 125.976 125.976 124.082 1.894 RESID 36 (R): HA 5.133 5.133 5.069 0.064 RESID 36 (R): CA 53.125 53.125 52.951 0.174 RESID 36 (R): CB 31.094 31.094 31.006 0.088 RESID 36 (R): H 9.128 9.128 8.492 0.636 RESID 37 (P): HA 5.364 5.364 4.926 0.438 RESID 37 (P): C 175.961 175.961 176.402 -0.441 RESID 37 (P): CA 62.020 62.020 62.451 -0.431 RESID 37 (P): CB 32.149 32.149 32.798 -0.649 RESID 38 (L): N 116.660 116.660 118.214 -1.554 RESID 38 (L): HA 5.613 5.613 5.245 0.368 RESID 38 (L): C 177.828 177.828 175.484 2.344 RESID 38 (L): CA 52.488 52.488 53.757 -1.269 RESID 38 (L): CB 45.969 45.969 46.258 -0.289 RESID 38 (L): H 7.047 7.047 8.462 -1.415 RESID 39 (D): N 117.187 117.187 120.297 -3.110 RESID 39 (D): HA 4.665 4.665 4.932 -0.267 RESID 39 (D): C 173.855 173.855 175.529 -1.674 RESID 39 (D): CA 53.115 53.115 53.371 -0.256 RESID 39 (D): CB 44.870 44.870 44.687 0.183 RESID 39 (D): H 9.136 9.136 8.610 0.526 RESID 40 (C): N 122.812 122.812 124.983 -2.171 RESID 40 (C): HA 4.645 4.645 4.570 0.075 RESID 40 (C): C 173.638 173.638 174.851 -1.213 RESID 40 (C): CA 56.149 56.149 59.590 -3.441 RESID 40 (C): CB 38.887 38.887 24.910 13.977 RESID 40 (C): H 8.704 8.704 8.689 0.015 RESID 41 (R): N 131.953 131.953 124.703 7.250 RESID 41 (R): HA 4.686 4.686 4.554 0.132 RESID 41 (R): C 175.082 175.082 175.440 -0.358 RESID 41 (R): CA 54.050 54.050 54.642 -0.592 RESID 41 (R): CB 32.462 32.462 32.484 -0.022 RESID 41 (R): H 8.742 8.742 8.410 0.332 RESID 42 (C): N 123.340 123.340 122.480 0.860 RESID 42 (C): HA 5.216 5.216 5.034 0.182 RESID 42 (C): C 174.439 174.439 174.482 -0.043 RESID 42 (C): CA 55.531 55.531 57.818 -2.287 RESID 42 (C): CB 44.384 44.384 25.973 18.411 RESID 42 (C): H 8.945 8.945 8.669 0.276 RESID 43 (L): N 125.976 125.976 125.518 0.458 RESID 43 (L): HA 4.544 4.544 4.862 -0.318 RESID 43 (L): C 176.723 176.723 174.773 1.950 RESID 43 (L): CA 54.458 54.458 53.294 1.164 RESID 43 (L): CB 43.516 43.516 44.311 -0.795 RESID 43 (L): H 8.722 8.722 8.137 0.585 RESID 44 (K): N 122.285 122.285 119.698 2.587 RESID 44 (K): HA 4.521 4.521 4.697 -0.176 RESID 44 (K): C 176.254 176.254 175.893 0.361 RESID 44 (K): CA 56.395 56.395 55.622 0.773 RESID 44 (K): CB 33.171 33.171 34.119 -0.948 RESID 44 (K): H 8.577 8.577 8.246 0.331 RESID 45 (S): N 117.715 117.715 118.957 -1.242 RESID 45 (S): HA 4.562 4.562 4.543 0.019 RESID 45 (S): C 174.264 174.264 175.233 -0.969 RESID 45 (S): CA 57.318 57.318 57.957 -0.639 RESID 45 (S): CB 64.221 64.221 62.582 1.639 RESID 45 (S): H 8.254 8.254 8.747 -0.493 RESID 46 (G): N 111.386 111.386 112.641 -1.255 RESID 46 (G): C 174.068 174.068 174.348 -0.280 RESID 46 (G): CA 45.310 45.310 45.626 -0.315 RESID 46 (G): H 8.405 8.405 8.553 -0.148 RESID 47 (F): N 120.703 120.703 117.908 2.795 RESID 47 (F): HA 4.364 4.364 4.548 -0.184 RESID 47 (F): C 176.313 176.313 175.444 0.869 RESID 47 (F): CA 58.892 58.892 56.411 2.481 RESID 47 (F): CB 39.249 39.249 40.151 -0.902 RESID 47 (F): H 8.362 8.362 7.655 0.707 RESID 48 (F): N 117.363 117.363 120.855 -3.492 RESID 48 (F): HA 4.670 4.670 4.466 0.204 RESID 48 (F): C 175.325 175.325 175.421 -0.096 RESID 48 (F): CA 57.687 57.687 59.407 -1.720 RESID 48 (F): CB 39.669 39.669 39.397 0.272 RESID 48 (F): H 8.316 8.316 7.624 0.692 RESID 49 (S): N 114.726 114.726 116.435 -1.709 RESID 49 (S): HA 4.498 4.498 4.806 -0.308 RESID 49 (S): C 174.190 174.190 173.813 0.377 RESID 49 (S): CA 58.441 58.441 57.284 1.157 RESID 49 (S): CB 64.234 64.234 64.148 0.086 RESID 49 (S): H 7.831 7.831 8.081 -0.250 RESID 50 (S): N 117.363 117.363 122.029 -4.666 RESID 50 (S): HA 4.682 4.682 4.460 0.222 RESID 50 (S): C 173.200 173.200 174.052 -0.852 RESID 50 (S): CA 58.394 58.394 58.832 -0.438 RESID 50 (S): CB 64.843 64.843 63.846 0.997 RESID 50 (S): H 8.396 8.396 8.587 -0.191 RESID 51 (K): N 122.812 122.812 118.938 3.874 RESID 51 (K): HA 4.528 4.528 4.634 -0.106 RESID 51 (K): C 175.239 175.239 174.785 0.454 RESID 51 (K): CA 55.759 55.759 55.358 0.401 RESID 51 (K): CB 34.450 34.450 34.658 -0.208 RESID 51 (K): H 8.453 8.453 8.428 0.025 RESID 52 (C): N 124.922 124.922 120.635 4.287 RESID 52 (C): HA 5.525 5.525 5.439 0.086 RESID 52 (C): C 174.345 174.345 174.113 0.232 RESID 52 (C): CA 55.786 55.786 57.712 -1.926 RESID 52 (C): CB 47.500 47.500 26.448 21.052 RESID 52 (C): H 8.828 8.828 8.496 0.332 RESID 53 (V): N 117.187 117.187 118.889 -1.702 RESID 53 (V): HA 5.011 5.011 4.767 0.244 RESID 53 (V): C 176.396 176.396 174.496 1.900 RESID 53 (V): CA 59.190 59.190 58.321 0.869 RESID 53 (V): CB 37.293 37.293 34.247 3.046 RESID 53 (V): H 8.625 8.625 8.560 0.065 RESID 54 (C): N 120.703 120.703 121.047 -0.344 RESID 54 (C): HA 5.012 5.012 4.407 0.605 RESID 54 (C): C 175.637 175.637 174.498 1.139 RESID 54 (C): CA 55.432 55.432 60.325 -4.893 RESID 54 (C): CB 40.268 40.268 26.215 14.053 RESID 54 (C): H 8.072 8.072 8.306 -0.234 RESID 55 (R): N 124.922 124.922 122.191 2.731 RESID 55 (R): HA 4.853 4.853 4.736 0.117 RESID 55 (R): C 174.029 174.029 174.164 -0.135 RESID 55 (R): CA 53.194 53.194 54.330 -1.135 RESID 55 (R): CB 35.049 35.049 34.602 0.447 RESID 55 (R): H 9.378 9.378 8.616 0.762 RESID 56 (D): N 117.011 117.011 121.982 -4.971 RESID 56 (D): HA 5.244 5.244 5.005 0.239 RESID 56 (D): C 175.192 175.192 175.397 -0.205 RESID 56 (D): CA 53.525 53.525 54.090 -0.565 RESID 56 (D): CB 39.655 39.655 40.539 -0.884 RESID 56 (D): H 9.693 9.693 8.624 1.069 N HA C CA CB H RESID 3 (K): 1.962 -0.185 0.550 0.277 -0.016 0.286 RESID 4 (D): 0.070 0.157 -0.660 -0.496 0.306 -0.037 RESID 5 (G): -0.609 ----- -0.320 0.637 ----- 0.051 RESID 6 (D): -2.675 -0.174 -0.419 -0.724 -0.145 0.487 RESID 7 (V): -6.175 0.259 1.300 0.321 1.439 0.106 RESID 8 (E): -1.433 -0.007 -0.163 -0.245 -0.371 -0.543 RESID 9 (G): 1.727 ----- ----- 0.362 ----- 0.154 RESID 10 (P): ----- -0.060 -0.766 -0.572 0.064 ----- RESID 11 (A): -1.518 0.034 1.193 0.437 -0.752 -0.008 RESID 12 (G): -0.701 ----- 0.063 0.664 ----- 0.106 RESID 13 (C): 2.076 -0.251 -1.557 -1.826 12.446 0.046 RESID 14 (K): -1.024 0.009 -0.886 0.922 1.467 0.293 RESID 15 (K): 0.732 -0.634 -0.901 1.256 -1.374 -0.912 RESID 16 (Y): -3.656 -0.592 0.283 -0.895 0.392 0.868 RESID 17 (D): 1.756 0.177 0.612 0.141 0.853 1.314 RESID 18 (V): 4.693 -0.207 0.654 1.713 -4.358 0.295 RESID 19 (E): 2.641 0.338 -0.140 0.135 -1.258 -0.080 RESID 20 (C): -2.128 -0.087 -0.655 -2.202 14.876 -0.098 RESID 21 (D): -2.513 -0.126 -0.987 0.123 ----- -0.521 RESID 22 (S): -6.169 -0.090 0.835 1.009 0.601 -0.551 RESID 23 (G): 5.515 ----- 1.532 -0.168 ----- 0.300 RESID 24 (E): -3.946 -0.267 ----- 1.098 1.103 0.073 RESID 25 (C): ----- 0.089 0.463 -1.823 11.340 ----- RESID 26 (C): 2.027 0.182 -4.302 -4.585 10.202 1.293 RESID 27 (Q): -0.652 0.053 1.999 1.097 -0.139 -0.181 RESID 28 (K): -3.787 0.408 -0.131 -0.860 2.700 0.391 RESID 29 (Q): 1.252 0.233 -0.505 -0.523 -0.341 0.235 RESID 30 (Y): 3.643 -0.017 -0.147 0.722 -1.594 0.031 RESID 31 (L): 7.376 -0.604 -1.868 -1.061 1.886 -0.064 RESID 32 (W): 4.196 -0.533 0.758 -0.089 -2.447 0.162 RESID 33 (Y): -3.096 0.280 -0.980 0.725 -1.504 0.000 RESID 34 (K): -1.153 -0.195 0.093 0.233 0.645 -0.335 RESID 35 (W): -2.457 -0.457 -0.169 0.643 0.006 -0.176 RESID 36 (R): 1.894 0.064 ----- 0.174 0.088 0.636 RESID 37 (P): ----- 0.438 -0.441 -0.431 -0.649 ----- RESID 38 (L): -1.554 0.368 2.344 -1.269 -0.289 -1.415 RESID 39 (D): -3.110 -0.267 -1.674 -0.256 0.183 0.526 RESID 40 (C): -2.171 0.075 -1.213 -3.441 13.977 0.015 RESID 41 (R): 7.250 0.132 -0.358 -0.592 -0.022 0.332 RESID 42 (C): 0.860 0.182 -0.043 -2.287 18.411 0.276 RESID 43 (L): 0.458 -0.318 1.950 1.164 -0.795 0.585 RESID 44 (K): 2.587 -0.176 0.361 0.773 -0.948 0.331 RESID 45 (S): -1.242 0.019 -0.969 -0.639 1.639 -0.493 RESID 46 (G): -1.255 ----- -0.280 -0.315 ----- -0.148 RESID 47 (F): 2.795 -0.184 0.869 2.481 -0.902 0.707 RESID 48 (F): -3.492 0.204 -0.096 -1.720 0.272 0.692 RESID 49 (S): -1.709 -0.308 0.377 1.157 0.086 -0.250 RESID 50 (S): -4.666 0.222 -0.852 -0.438 0.997 -0.191 RESID 51 (K): 3.874 -0.106 0.454 0.401 -0.208 0.025 RESID 52 (C): 4.287 0.086 0.232 -1.926 21.052 0.332 RESID 53 (V): -1.702 0.244 1.900 0.869 3.046 0.065 RESID 54 (C): -0.344 0.605 1.139 -4.893 14.053 -0.234 RESID 55 (R): 2.731 0.117 -0.135 -1.135 0.447 0.762 RESID 56 (D): -4.971 0.239 -0.205 -0.565 -0.884 1.069 DATA CS_STAT_INFO N RMS: 3.173 ppm Count: 52 Average Difference: 0.080 +/- 3.203 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 60 Average Difference: -0.038 +/- 0.306 ppm DATA CS_STAT_INFO C RMS: 1.110 ppm Count: 52 Average Difference: 0.038 +/- 1.121 ppm DATA CS_STAT_INFO CA RMS: 1.432 ppm Count: 55 Average Difference: 0.275 +/- 1.418 ppm DATA CS_STAT_INFO CB RMS: 6.150 ppm Count: 49 Average Difference: -2.343 +/- 5.746 ppm DATA CS_STAT_INFO HN RMS: 0.511 ppm Count: 52 Average Difference: -0.133 +/- 0.498 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.746 124.746 126.413 -1.667 RESID 2 (A): HA 4.227 4.227 4.612 -0.385 RESID 2 (A): C 176.106 176.106 175.942 0.164 RESID 2 (A): CA 52.504 52.504 51.064 1.440 RESID 2 (A): CB 19.016 19.016 20.136 -1.120 RESID 2 (A): H 8.421 8.421 8.169 0.252 RESID 3 (K): N 120.527 120.527 119.685 0.842 RESID 3 (K): HA 4.336 4.336 4.644 -0.308 RESID 3 (K): C 175.343 175.343 175.162 0.181 RESID 3 (K): CA 54.848 54.848 54.624 0.224 RESID 3 (K): CB 34.392 34.392 34.747 -0.355 RESID 3 (K): H 8.275 8.275 8.351 -0.076 RESID 4 (D): N 120.351 120.351 120.865 -0.514 RESID 4 (D): HA 4.377 4.377 4.357 0.020 RESID 4 (D): C 177.084 177.084 177.655 -0.571 RESID 4 (D): CA 55.908 55.908 55.681 0.227 RESID 4 (D): CB 41.206 41.206 40.528 0.678 RESID 4 (D): H 8.288 8.288 8.413 -0.125 RESID 5 (G): N 113.320 113.320 115.080 -1.760 RESID 5 (G): C 174.205 174.205 173.774 0.431 RESID 5 (G): CA 45.496 45.496 44.795 0.701 RESID 5 (G): H 8.823 8.823 8.730 0.093 RESID 6 (D): N 121.054 121.054 122.035 -0.981 RESID 6 (D): HA 4.641 4.641 5.203 -0.562 RESID 6 (D): C 175.139 175.139 175.155 -0.016 RESID 6 (D): CA 55.022 55.022 53.360 1.662 RESID 6 (D): CB 41.095 41.095 42.738 -1.643 RESID 6 (D): H 8.291 8.291 7.721 0.570 RESID 7 (V): N 110.156 110.156 117.692 -7.536 RESID 7 (V): HA 5.505 5.505 5.298 0.207 RESID 7 (V): C 175.917 175.917 174.609 1.308 RESID 7 (V): CA 59.486 59.486 58.893 0.593 RESID 7 (V): CB 37.503 37.503 35.470 2.033 RESID 7 (V): H 8.242 8.242 8.466 -0.224 RESID 8 (E): N 119.824 119.824 121.443 -1.619 RESID 8 (E): HA 4.708 4.708 4.630 0.078 RESID 8 (E): C 175.138 175.138 175.361 -0.223 RESID 8 (E): CA 55.018 55.018 54.695 0.323 RESID 8 (E): CB 32.660 32.660 33.185 -0.525 RESID 8 (E): H 8.428 8.428 8.966 -0.538 RESID 9 (G): N 112.265 112.265 111.275 0.990 RESID 9 (G): CA 44.687 44.687 44.427 0.260 RESID 9 (G): H 8.498 8.498 8.278 0.220 RESID 10 (P): HA 4.453 4.453 4.508 -0.055 RESID 10 (P): C 175.902 175.902 176.834 -0.932 RESID 10 (P): CA 62.256 62.256 62.803 -0.547 RESID 10 (P): CB 32.312 32.312 32.195 0.117 RESID 11 (A): N 123.340 123.340 125.073 -1.733 RESID 11 (A): HA 4.161 4.161 4.118 0.043 RESID 11 (A): C 179.442 179.442 178.212 1.230 RESID 11 (A): CA 53.666 53.666 53.227 0.439 RESID 11 (A): CB 17.902 17.902 18.638 -0.736 RESID 11 (A): H 8.424 8.424 8.433 -0.009 RESID 12 (G): N 111.386 111.386 111.488 -0.102 RESID 12 (G): C 174.908 174.908 174.593 0.315 RESID 12 (G): CA 45.155 45.155 44.566 0.589 RESID 12 (G): H 8.795 8.795 8.447 0.348 RESID 13 (C): N 118.593 118.593 117.752 0.841 RESID 13 (C): HA 4.575 4.575 4.564 0.011 RESID 13 (C): C 173.390 173.390 174.654 -1.264 RESID 13 (C): CA 55.412 55.412 57.833 -2.421 RESID 13 (C): CB 40.858 40.858 28.594 12.264 RESID 13 (C): H 8.051 8.051 7.719 0.332 RESID 14 (K): N 120.527 120.527 120.796 -0.269 RESID 14 (K): HA 4.413 4.413 4.495 -0.082 RESID 14 (K): C 174.523 174.523 175.845 -1.322 RESID 14 (K): CA 56.695 56.695 55.860 0.835 RESID 14 (K): CB 34.840 34.840 33.611 1.229 RESID 14 (K): H 8.661 8.661 8.376 0.285 RESID 15 (K): N 120.000 120.000 118.513 1.487 RESID 15 (K): HA 4.045 4.045 4.608 -0.563 RESID 15 (K): C 174.446 174.446 174.921 -0.475 RESID 15 (K): CA 55.806 55.806 54.448 1.358 RESID 15 (K): CB 34.975 34.975 36.048 -1.073 RESID 15 (K): H 7.335 7.335 8.228 -0.893 RESID 16 (Y): N 118.242 118.242 122.010 -3.768 RESID 16 (Y): HA 3.609 3.609 4.167 -0.558 RESID 16 (Y): C 176.146 176.146 176.113 0.033 RESID 16 (Y): CA 59.985 59.985 60.875 -0.890 RESID 16 (Y): CB 39.182 39.182 38.730 0.452 RESID 16 (Y): H 9.183 9.183 8.178 1.005 RESID 17 (D): N 123.164 123.164 121.955 1.209 RESID 17 (D): HA 4.089 4.089 3.924 0.165 RESID 17 (D): C 174.793 174.793 174.410 0.383 RESID 17 (D): CA 55.382 55.382 55.252 0.130 RESID 17 (D): CB 39.934 39.934 38.962 0.973 RESID 17 (D): H 9.185 9.185 8.215 0.970 RESID 18 (V): N 121.230 121.230 116.001 5.229 RESID 18 (V): HA 3.969 3.969 4.191 -0.222 RESID 18 (V): C 175.615 175.615 175.027 0.588 RESID 18 (V): CA 62.527 62.527 60.086 2.441 RESID 18 (V): CB 31.705 31.705 36.763 -5.058 RESID 18 (V): H 7.873 7.873 7.532 0.341 RESID 19 (E): N 126.328 126.328 124.112 2.216 RESID 19 (E): HA 4.851 4.851 4.425 0.426 RESID 19 (E): C 175.883 175.883 176.106 -0.223 RESID 19 (E): CA 57.427 57.427 57.542 -0.115 RESID 19 (E): CB 29.543 29.543 30.738 -1.195 RESID 19 (E): H 8.437 8.437 8.506 -0.069 RESID 20 (C): N 117.715 117.715 120.395 -2.680 RESID 20 (C): HA 4.920 4.920 5.058 -0.138 RESID 20 (C): C 172.746 172.746 173.711 -0.965 RESID 20 (C): CA 53.849 53.849 55.773 -1.924 RESID 20 (C): CB 45.604 45.604 30.753 14.851 RESID 20 (C): H 8.357 8.357 8.556 -0.199 RESID 21 (D): N 119.297 119.297 121.437 -2.140 RESID 21 (D): HA 4.780 4.780 4.912 -0.132 RESID 21 (D): C 175.903 175.903 177.042 -1.139 RESID 21 (D): CA 53.839 53.839 53.697 0.142 RESID 21 (D): H 8.077 8.077 8.641 -0.564 RESID 22 (S): N 113.751 113.751 119.702 -5.951 RESID 22 (S): HA 4.066 4.066 4.152 -0.086 RESID 22 (S): C 175.610 175.610 174.724 0.886 RESID 22 (S): CA 59.986 59.986 58.772 1.214 RESID 22 (S): CB 63.377 63.377 62.938 0.439 RESID 22 (S): H 8.477 8.477 8.970 -0.493 RESID 23 (G): N 112.441 112.441 106.019 6.422 RESID 23 (G): C 175.341 175.341 174.462 0.879 RESID 23 (G): CA 45.625 45.625 45.945 -0.320 RESID 23 (G): H 8.666 8.666 8.395 0.271 RESID 24 (E): N 115.429 115.429 119.504 -4.075 RESID 24 (E): HA 4.320 4.320 4.543 -0.223 RESID 24 (E): CA 56.875 56.875 56.121 0.754 RESID 24 (E): CB 32.969 32.969 31.334 1.635 RESID 24 (E): H 7.852 7.852 7.829 0.023 RESID 25 (C): HA 4.880 4.880 4.732 0.148 RESID 25 (C): C 175.605 175.605 175.332 0.273 RESID 25 (C): CA 56.417 56.417 58.622 -2.205 RESID 25 (C): CB 40.007 40.007 28.658 11.349 RESID 26 (C): N 122.988 122.988 121.924 1.064 RESID 26 (C): HA 4.569 4.569 4.398 0.171 RESID 26 (C): C 172.335 172.335 176.414 -4.079 RESID 26 (C): CA 55.441 55.441 59.854 -4.413 RESID 26 (C): CB 38.977 38.977 28.770 10.207 RESID 26 (C): H 9.987 9.987 8.781 1.206 RESID 27 (Q): N 119.472 119.472 120.012 -0.540 RESID 27 (Q): HA 4.156 4.156 4.096 0.060 RESID 27 (Q): C 178.958 178.958 176.898 2.060 RESID 27 (Q): CA 59.397 59.397 58.228 1.169 RESID 27 (Q): CB 29.134 29.134 29.289 -0.155 RESID 27 (Q): H 8.129 8.129 8.317 -0.188 RESID 28 (K): N 111.211 111.211 114.616 -3.405 RESID 28 (K): HA 5.398 5.398 4.855 0.543 RESID 28 (K): C 174.506 174.506 174.610 -0.104 RESID 28 (K): CA 54.717 54.717 55.626 -0.909 RESID 28 (K): CB 40.222 40.222 37.281 2.941 RESID 28 (K): H 7.945 7.945 7.474 0.471 RESID 29 (Q): N 120.527 120.527 118.857 1.670 RESID 29 (Q): HA 5.273 5.273 5.293 -0.020 RESID 29 (Q): C 173.392 173.392 173.697 -0.305 RESID 29 (Q): CA 54.499 54.499 54.953 -0.454 RESID 29 (Q): CB 32.993 32.993 33.682 -0.689 RESID 29 (Q): H 9.096 9.096 9.188 -0.092 RESID 30 (Y): N 130.371 130.371 125.629 4.742 RESID 30 (Y): HA 3.824 3.824 4.287 -0.463 RESID 30 (Y): C 173.213 173.213 173.380 -0.167 RESID 30 (Y): CA 58.018 58.018 57.049 0.969 RESID 30 (Y): CB 35.574 35.574 37.883 -2.309 RESID 30 (Y): H 8.378 8.378 8.571 -0.193 RESID 31 (L): N 132.129 132.129 125.351 6.778 RESID 31 (L): HA 3.855 3.855 4.438 -0.583 RESID 31 (L): C 174.716 174.716 176.075 -1.359 RESID 31 (L): CA 52.890 52.890 53.786 -0.896 RESID 31 (L): CB 46.322 46.322 45.431 0.890 RESID 31 (L): H 8.015 8.015 8.498 -0.483 RESID 32 (W): N 126.855 126.855 120.823 6.032 RESID 32 (W): HA 3.674 3.674 3.851 -0.177 RESID 32 (W): C 176.444 176.444 175.533 0.911 RESID 32 (W): CA 57.808 57.808 57.538 0.270 RESID 32 (W): CB 24.551 24.551 27.111 -2.561 RESID 32 (W): H 8.835 8.835 8.446 0.389 RESID 33 (Y): N 109.453 109.453 111.879 -2.426 RESID 33 (Y): HA 3.441 3.441 3.549 -0.108 RESID 33 (Y): C 173.802 173.802 174.999 -1.197 RESID 33 (Y): CA 59.804 59.804 58.333 1.471 RESID 33 (Y): CB 35.213 35.213 36.213 -1.000 RESID 33 (Y): H 8.021 8.021 7.706 0.315 RESID 34 (K): N 116.660 116.660 117.647 -0.987 RESID 34 (K): HA 4.415 4.415 4.623 -0.208 RESID 34 (K): C 174.545 174.545 174.153 0.392 RESID 34 (K): CA 55.268 55.268 54.615 0.653 RESID 34 (K): CB 37.142 37.142 35.910 1.232 RESID 34 (K): H 6.799 6.799 6.981 -0.182 RESID 35 (W): N 122.637 122.637 123.541 -0.904 RESID 35 (W): HA 4.565 4.565 5.229 -0.664 RESID 35 (W): C 176.720 176.720 176.708 0.012 RESID 35 (W): CA 58.264 58.264 57.388 0.876 RESID 35 (W): CB 29.346 29.346 29.592 -0.246 RESID 35 (W): H 8.786 8.786 8.903 -0.117 RESID 36 (R): N 125.976 125.976 124.476 1.500 RESID 36 (R): HA 5.133 5.133 4.998 0.135 RESID 36 (R): CA 53.125 53.125 53.106 0.019 RESID 36 (R): CB 31.094 31.094 31.474 -0.380 RESID 36 (R): H 9.128 9.128 9.001 0.127 RESID 37 (P): HA 5.364 5.364 4.562 0.802 RESID 37 (P): C 175.961 175.961 176.145 -0.184 RESID 37 (P): CA 62.020 62.020 62.503 -0.483 RESID 37 (P): CB 32.149 32.149 32.628 -0.479 RESID 38 (L): N 116.660 116.660 118.334 -1.674 RESID 38 (L): HA 5.613 5.613 5.239 0.374 RESID 38 (L): C 177.828 177.828 176.121 1.707 RESID 38 (L): CA 52.488 52.488 53.614 -1.127 RESID 38 (L): CB 45.969 45.969 46.062 -0.093 RESID 38 (L): H 7.047 7.047 8.432 -1.385 RESID 39 (D): N 117.187 117.187 121.266 -4.079 RESID 39 (D): HA 4.665 4.665 4.811 -0.146 RESID 39 (D): C 173.855 173.855 175.074 -1.219 RESID 39 (D): CA 53.115 53.115 53.504 -0.389 RESID 39 (D): CB 44.870 44.870 44.989 -0.119 RESID 39 (D): H 9.136 9.136 8.861 0.275 RESID 40 (C): N 122.812 122.812 124.084 -1.272 RESID 40 (C): HA 4.645 4.645 4.723 -0.078 RESID 40 (C): C 173.638 173.638 174.887 -1.249 RESID 40 (C): CA 56.149 56.149 59.286 -3.137 RESID 40 (C): CB 38.887 38.887 24.942 13.945 RESID 40 (C): H 8.704 8.704 9.041 -0.337 RESID 41 (R): N 131.953 131.953 125.452 6.501 RESID 41 (R): HA 4.686 4.686 4.689 -0.003 RESID 41 (R): C 175.082 175.082 175.138 -0.056 RESID 41 (R): CA 54.050 54.050 53.970 0.080 RESID 41 (R): CB 32.462 32.462 33.640 -1.178 RESID 41 (R): H 8.742 8.742 8.941 -0.199 RESID 42 (C): N 123.340 123.340 121.446 1.894 RESID 42 (C): HA 5.216 5.216 5.097 0.119 RESID 42 (C): C 174.439 174.439 174.766 -0.327 RESID 42 (C): CA 55.531 55.531 58.362 -2.831 RESID 42 (C): CB 44.384 44.384 25.983 18.401 RESID 42 (C): H 8.945 8.945 8.701 0.244 RESID 43 (L): N 125.976 125.976 124.622 1.354 RESID 43 (L): HA 4.544 4.544 4.977 -0.433 RESID 43 (L): C 176.723 176.723 174.344 2.379 RESID 43 (L): CA 54.458 54.458 54.127 0.331 RESID 43 (L): CB 43.516 43.516 45.021 -1.505 RESID 43 (L): H 8.722 8.722 8.198 0.524 RESID 44 (K): N 122.285 122.285 118.683 3.602 RESID 44 (K): HA 4.521 4.521 4.627 -0.106 RESID 44 (K): C 176.254 176.254 175.160 1.094 RESID 44 (K): CA 56.395 56.395 55.977 0.418 RESID 44 (K): CB 33.171 33.171 34.247 -1.076 RESID 44 (K): H 8.577 8.577 8.326 0.251 RESID 45 (S): N 117.715 117.715 119.537 -1.822 RESID 45 (S): HA 4.562 4.562 4.634 -0.072 RESID 45 (S): C 174.264 174.264 174.533 -0.269 RESID 45 (S): CA 57.318 57.318 58.090 -0.772 RESID 45 (S): CB 64.221 64.221 62.858 1.363 RESID 45 (S): H 8.254 8.254 8.809 -0.555 RESID 46 (G): N 111.386 111.386 110.348 1.038 RESID 46 (G): C 174.068 174.068 174.277 -0.209 RESID 46 (G): CA 45.310 45.310 45.798 -0.488 RESID 46 (G): H 8.405 8.405 8.636 -0.231 RESID 47 (F): N 120.703 120.703 118.183 2.520 RESID 47 (F): HA 4.364 4.364 4.839 -0.475 RESID 47 (F): C 176.313 176.313 175.665 0.648 RESID 47 (F): CA 58.892 58.892 56.446 2.446 RESID 47 (F): CB 39.249 39.249 40.343 -1.094 RESID 47 (F): H 8.362 8.362 7.726 0.636 RESID 48 (F): N 117.363 117.363 119.165 -1.802 RESID 48 (F): HA 4.670 4.670 4.582 0.088 RESID 48 (F): C 175.325 175.325 176.511 -1.186 RESID 48 (F): CA 57.687 57.687 59.338 -1.651 RESID 48 (F): CB 39.669 39.669 39.934 -0.265 RESID 48 (F): H 8.316 8.316 8.516 -0.200 RESID 49 (S): N 114.726 114.726 116.015 -1.289 RESID 49 (S): HA 4.498 4.498 4.717 -0.219 RESID 49 (S): C 174.190 174.190 173.892 0.298 RESID 49 (S): CA 58.441 58.441 57.169 1.272 RESID 49 (S): CB 64.234 64.234 63.242 0.992 RESID 49 (S): H 7.831 7.831 8.104 -0.273 RESID 50 (S): N 117.363 117.363 121.609 -4.246 RESID 50 (S): HA 4.682 4.682 4.391 0.291 RESID 50 (S): C 173.200 173.200 174.337 -1.137 RESID 50 (S): CA 58.394 58.394 58.504 -0.110 RESID 50 (S): CB 64.843 64.843 64.058 0.785 RESID 50 (S): H 8.396 8.396 8.563 -0.167 RESID 51 (K): N 122.812 122.812 125.348 -2.536 RESID 51 (K): HA 4.528 4.528 4.568 -0.040 RESID 51 (K): C 175.239 175.239 175.124 0.115 RESID 51 (K): CA 55.759 55.759 55.552 0.207 RESID 51 (K): CB 34.450 34.450 34.521 -0.071 RESID 51 (K): H 8.453 8.453 8.252 0.201 RESID 52 (C): N 124.922 124.922 122.373 2.549 RESID 52 (C): HA 5.525 5.525 5.382 0.143 RESID 52 (C): C 174.345 174.345 174.353 -0.008 RESID 52 (C): CA 55.786 55.786 57.779 -1.993 RESID 52 (C): CB 47.500 47.500 26.524 20.976 RESID 52 (C): H 8.828 8.828 8.808 0.020 RESID 53 (V): N 117.187 117.187 118.813 -1.626 RESID 53 (V): HA 5.011 5.011 4.772 0.239 RESID 53 (V): C 176.396 176.396 174.370 2.026 RESID 53 (V): CA 59.190 59.190 58.318 0.872 RESID 53 (V): CB 37.293 37.293 34.133 3.160 RESID 53 (V): H 8.625 8.625 8.668 -0.043 RESID 54 (C): N 120.703 120.703 120.575 0.128 RESID 54 (C): HA 5.012 5.012 4.561 0.451 RESID 54 (C): C 175.637 175.637 174.549 1.088 RESID 54 (C): CA 55.432 55.432 60.148 -4.716 RESID 54 (C): CB 40.268 40.268 25.609 14.659 RESID 54 (C): H 8.072 8.072 8.422 -0.350 RESID 55 (R): N 124.922 124.922 123.578 1.344 RESID 55 (R): HA 4.853 4.853 4.898 -0.045 RESID 55 (R): C 174.029 174.029 174.384 -0.355 RESID 55 (R): CA 53.194 53.194 54.101 -0.907 RESID 55 (R): CB 35.049 35.049 34.450 0.598 RESID 55 (R): H 9.378 9.378 8.873 0.505 RESID 56 (D): N 117.011 117.011 120.846 -3.835 RESID 56 (D): HA 5.244 5.244 5.033 0.211 RESID 56 (D): C 175.192 175.192 175.317 -0.125 RESID 56 (D): CA 53.525 53.525 53.727 -0.202 RESID 56 (D): CB 39.655 39.655 41.280 -1.625 RESID 56 (D): H 9.693 9.693 8.536 1.157 N HA C CA CB H RESID 3 (K): 0.842 -0.308 0.181 0.224 -0.355 -0.076 RESID 4 (D): -0.514 0.020 -0.571 0.227 0.678 -0.125 RESID 5 (G): -1.760 ----- 0.431 0.701 ----- 0.093 RESID 6 (D): -0.981 -0.562 -0.016 1.662 -1.643 0.570 RESID 7 (V): -7.536 0.207 1.308 0.593 2.033 -0.224 RESID 8 (E): -1.619 0.078 -0.223 0.323 -0.525 -0.538 RESID 9 (G): 0.990 ----- ----- 0.260 ----- 0.220 RESID 10 (P): ----- -0.055 -0.932 -0.547 0.117 ----- RESID 11 (A): -1.733 0.043 1.230 0.439 -0.736 -0.009 RESID 12 (G): -0.102 ----- 0.315 0.589 ----- 0.348 RESID 13 (C): 0.841 0.011 -1.264 -2.421 12.264 0.332 RESID 14 (K): -0.269 -0.082 -1.322 0.835 1.229 0.285 RESID 15 (K): 1.487 -0.563 -0.475 1.358 -1.073 -0.893 RESID 16 (Y): -3.768 -0.558 0.033 -0.890 0.452 1.005 RESID 17 (D): 1.209 0.165 0.383 0.130 0.973 0.970 RESID 18 (V): 5.229 -0.222 0.588 2.441 -5.058 0.341 RESID 19 (E): 2.216 0.426 -0.223 -0.115 -1.195 -0.069 RESID 20 (C): -2.680 -0.138 -0.965 -1.924 14.851 -0.199 RESID 21 (D): -2.140 -0.132 -1.139 0.142 ----- -0.564 RESID 22 (S): -5.951 -0.086 0.886 1.214 0.439 -0.493 RESID 23 (G): 6.422 ----- 0.879 -0.320 ----- 0.271 RESID 24 (E): -4.075 -0.223 ----- 0.754 1.635 0.023 RESID 25 (C): ----- 0.148 0.273 -2.205 11.349 ----- RESID 26 (C): 1.064 0.171 -4.079 -4.413 10.207 1.206 RESID 27 (Q): -0.540 0.060 2.060 1.169 -0.155 -0.188 RESID 28 (K): -3.405 0.543 -0.104 -0.909 2.941 0.471 RESID 29 (Q): 1.670 -0.020 -0.305 -0.454 -0.689 -0.092 RESID 30 (Y): 4.742 -0.463 -0.167 0.969 -2.309 -0.193 RESID 31 (L): 6.778 -0.583 -1.359 -0.896 0.890 -0.483 RESID 32 (W): 6.032 -0.177 0.911 0.270 -2.561 0.389 RESID 33 (Y): -2.426 -0.108 -1.197 1.471 -1.000 0.315 RESID 34 (K): -0.987 -0.208 0.392 0.653 1.232 -0.182 RESID 35 (W): -0.904 -0.664 0.012 0.876 -0.246 -0.117 RESID 36 (R): 1.500 0.135 ----- 0.019 -0.380 0.127 RESID 37 (P): ----- 0.802 -0.184 -0.483 -0.479 ----- RESID 38 (L): -1.674 0.374 1.707 -1.127 -0.093 -1.385 RESID 39 (D): -4.079 -0.146 -1.219 -0.389 -0.119 0.275 RESID 40 (C): -1.272 -0.078 -1.249 -3.137 13.945 -0.337 RESID 41 (R): 6.501 -0.003 -0.056 0.080 -1.178 -0.199 RESID 42 (C): 1.894 0.119 -0.327 -2.831 18.401 0.244 RESID 43 (L): 1.354 -0.433 2.379 0.331 -1.505 0.524 RESID 44 (K): 3.602 -0.106 1.094 0.418 -1.076 0.251 RESID 45 (S): -1.822 -0.072 -0.269 -0.772 1.363 -0.555 RESID 46 (G): 1.038 ----- -0.209 -0.488 ----- -0.231 RESID 47 (F): 2.520 -0.475 0.648 2.446 -1.094 0.636 RESID 48 (F): -1.802 0.088 -1.186 -1.651 -0.265 -0.200 RESID 49 (S): -1.289 -0.219 0.298 1.272 0.992 -0.273 RESID 50 (S): -4.246 0.291 -1.137 -0.110 0.785 -0.167 RESID 51 (K): -2.536 -0.040 0.115 0.207 -0.071 0.201 RESID 52 (C): 2.549 0.143 -0.008 -1.993 20.976 0.020 RESID 53 (V): -1.626 0.239 2.026 0.872 3.160 -0.043 RESID 54 (C): 0.128 0.451 1.088 -4.716 14.659 -0.350 RESID 55 (R): 1.344 -0.045 -0.355 -0.907 0.598 0.505 RESID 56 (D): -3.835 0.211 -0.125 -0.202 -1.625 1.157 DATA CS_STAT_INFO N RMS: 3.117 ppm Count: 52 Average Difference: 0.102 +/- 3.146 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 60 Average Difference: -0.019 +/- 0.332 ppm DATA CS_STAT_INFO C RMS: 1.072 ppm Count: 52 Average Difference: 0.024 +/- 1.082 ppm DATA CS_STAT_INFO CA RMS: 1.468 ppm Count: 55 Average Difference: 0.173 +/- 1.472 ppm DATA CS_STAT_INFO CB RMS: 6.198 ppm Count: 49 Average Difference: -2.237 +/- 5.840 ppm DATA CS_STAT_INFO HN RMS: 0.484 ppm Count: 52 Average Difference: -0.055 +/- 0.485 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.746 124.746 128.943 -4.197 RESID 2 (A): HA 4.227 4.227 4.259 -0.032 RESID 2 (A): C 176.106 176.106 176.924 -0.818 RESID 2 (A): CA 52.504 52.504 51.933 0.571 RESID 2 (A): CB 19.016 19.016 19.009 0.008 RESID 2 (A): H 8.421 8.421 8.061 0.360 RESID 3 (K): N 120.527 120.527 120.882 -0.355 RESID 3 (K): HA 4.336 4.336 4.314 0.022 RESID 3 (K): C 175.343 175.343 175.262 0.081 RESID 3 (K): CA 54.848 54.848 54.017 0.831 RESID 3 (K): CB 34.392 34.392 33.990 0.402 RESID 3 (K): H 8.275 8.275 8.280 -0.005 RESID 4 (D): N 120.351 120.351 119.871 0.480 RESID 4 (D): HA 4.377 4.377 4.366 0.011 RESID 4 (D): C 177.084 177.084 177.569 -0.485 RESID 4 (D): CA 55.908 55.908 55.778 0.130 RESID 4 (D): CB 41.206 41.206 40.211 0.995 RESID 4 (D): H 8.288 8.288 8.440 -0.152 RESID 5 (G): N 113.320 113.320 113.230 0.090 RESID 5 (G): C 174.205 174.205 173.971 0.234 RESID 5 (G): CA 45.496 45.496 44.665 0.831 RESID 5 (G): H 8.823 8.823 8.595 0.228 RESID 6 (D): N 121.054 121.054 121.564 -0.510 RESID 6 (D): HA 4.641 4.641 5.075 -0.434 RESID 6 (D): C 175.139 175.139 175.365 -0.226 RESID 6 (D): CA 55.022 55.022 54.356 0.666 RESID 6 (D): CB 41.095 41.095 42.434 -1.339 RESID 6 (D): H 8.291 8.291 7.710 0.581 RESID 7 (V): N 110.156 110.156 115.886 -5.730 RESID 7 (V): HA 5.505 5.505 5.271 0.234 RESID 7 (V): C 175.917 175.917 174.111 1.806 RESID 7 (V): CA 59.486 59.486 59.373 0.112 RESID 7 (V): CB 37.503 37.503 36.054 1.449 RESID 7 (V): H 8.242 8.242 8.313 -0.071 RESID 8 (E): N 119.824 119.824 121.526 -1.702 RESID 8 (E): HA 4.708 4.708 4.692 0.016 RESID 8 (E): C 175.138 175.138 175.252 -0.114 RESID 8 (E): CA 55.018 55.018 54.549 0.469 RESID 8 (E): CB 32.660 32.660 33.476 -0.816 RESID 8 (E): H 8.428 8.428 8.885 -0.457 RESID 9 (G): N 112.265 112.265 111.721 0.544 RESID 9 (G): CA 44.687 44.687 44.474 0.213 RESID 9 (G): H 8.498 8.498 8.249 0.249 RESID 10 (P): HA 4.453 4.453 4.501 -0.048 RESID 10 (P): C 175.902 175.902 176.559 -0.657 RESID 10 (P): CA 62.256 62.256 62.887 -0.631 RESID 10 (P): CB 32.312 32.312 32.412 -0.100 RESID 11 (A): N 123.340 123.340 124.672 -1.332 RESID 11 (A): HA 4.161 4.161 4.127 0.034 RESID 11 (A): C 179.442 179.442 178.231 1.211 RESID 11 (A): CA 53.666 53.666 53.153 0.513 RESID 11 (A): CB 17.902 17.902 18.626 -0.724 RESID 11 (A): H 8.424 8.424 8.408 0.016 RESID 12 (G): N 111.386 111.386 111.784 -0.398 RESID 12 (G): C 174.908 174.908 174.589 0.319 RESID 12 (G): CA 45.155 45.155 44.518 0.637 RESID 12 (G): H 8.795 8.795 8.624 0.171 RESID 13 (C): N 118.593 118.593 117.559 1.034 RESID 13 (C): HA 4.575 4.575 4.739 -0.164 RESID 13 (C): C 173.390 173.390 173.907 -0.517 RESID 13 (C): CA 55.412 55.412 57.196 -1.784 RESID 13 (C): CB 40.858 40.858 28.745 12.113 RESID 13 (C): H 8.051 8.051 7.774 0.277 RESID 14 (K): N 120.527 120.527 120.842 -0.315 RESID 14 (K): HA 4.413 4.413 4.475 -0.062 RESID 14 (K): C 174.523 174.523 175.628 -1.105 RESID 14 (K): CA 56.695 56.695 55.823 0.872 RESID 14 (K): CB 34.840 34.840 33.279 1.561 RESID 14 (K): H 8.661 8.661 8.385 0.276 RESID 15 (K): N 120.000 120.000 118.812 1.188 RESID 15 (K): HA 4.045 4.045 4.758 -0.713 RESID 15 (K): C 174.446 174.446 175.233 -0.787 RESID 15 (K): CA 55.806 55.806 54.441 1.365 RESID 15 (K): CB 34.975 34.975 36.401 -1.425 RESID 15 (K): H 7.335 7.335 8.231 -0.896 RESID 16 (Y): N 118.242 118.242 121.559 -3.317 RESID 16 (Y): HA 3.609 3.609 4.120 -0.511 RESID 16 (Y): C 176.146 176.146 175.840 0.306 RESID 16 (Y): CA 59.985 59.985 61.269 -1.284 RESID 16 (Y): CB 39.182 39.182 38.806 0.376 RESID 16 (Y): H 9.183 9.183 8.433 0.750 RESID 17 (D): N 123.164 123.164 121.577 1.587 RESID 17 (D): HA 4.089 4.089 3.984 0.105 RESID 17 (D): C 174.793 174.793 174.278 0.515 RESID 17 (D): CA 55.382 55.382 55.612 -0.230 RESID 17 (D): CB 39.934 39.934 38.995 0.939 RESID 17 (D): H 9.185 9.185 7.856 1.329 RESID 18 (V): N 121.230 121.230 116.642 4.588 RESID 18 (V): HA 3.969 3.969 4.228 -0.259 RESID 18 (V): C 175.615 175.615 175.375 0.240 RESID 18 (V): CA 62.527 62.527 60.377 2.150 RESID 18 (V): CB 31.705 31.705 35.078 -3.373 RESID 18 (V): H 7.873 7.873 7.423 0.450 RESID 19 (E): N 126.328 126.328 125.034 1.294 RESID 19 (E): HA 4.851 4.851 4.189 0.662 RESID 19 (E): C 175.883 175.883 175.806 0.077 RESID 19 (E): CA 57.427 57.427 57.806 -0.379 RESID 19 (E): CB 29.543 29.543 30.704 -1.161 RESID 19 (E): H 8.437 8.437 8.656 -0.219 RESID 20 (C): N 117.715 117.715 120.173 -2.458 RESID 20 (C): HA 4.920 4.920 5.031 -0.111 RESID 20 (C): C 172.746 172.746 173.589 -0.843 RESID 20 (C): CA 53.849 53.849 55.968 -2.119 RESID 20 (C): CB 45.604 45.604 30.982 14.622 RESID 20 (C): H 8.357 8.357 8.522 -0.165 RESID 21 (D): N 119.297 119.297 121.970 -2.673 RESID 21 (D): HA 4.780 4.780 4.934 -0.154 RESID 21 (D): C 175.903 175.903 177.159 -1.256 RESID 21 (D): CA 53.839 53.839 53.685 0.154 RESID 21 (D): H 8.077 8.077 8.579 -0.502 RESID 22 (S): N 113.751 113.751 119.975 -6.224 RESID 22 (S): HA 4.066 4.066 4.131 -0.065 RESID 22 (S): C 175.610 175.610 175.083 0.527 RESID 22 (S): CA 59.986 59.986 59.081 0.905 RESID 22 (S): CB 63.377 63.377 62.213 1.164 RESID 22 (S): H 8.477 8.477 8.958 -0.481 RESID 23 (G): N 112.441 112.441 107.860 4.581 RESID 23 (G): C 175.341 175.341 173.884 1.457 RESID 23 (G): CA 45.625 45.625 45.909 -0.284 RESID 23 (G): H 8.666 8.666 8.500 0.166 RESID 24 (E): N 115.429 115.429 119.528 -4.099 RESID 24 (E): HA 4.320 4.320 4.620 -0.300 RESID 24 (E): CA 56.875 56.875 56.130 0.745 RESID 24 (E): CB 32.969 32.969 31.503 1.466 RESID 24 (E): H 7.852 7.852 7.804 0.048 RESID 25 (C): HA 4.880 4.880 4.749 0.131 RESID 25 (C): C 175.605 175.605 174.957 0.648 RESID 25 (C): CA 56.417 56.417 58.250 -1.833 RESID 25 (C): CB 40.007 40.007 28.669 11.338 RESID 26 (C): N 122.988 122.988 121.179 1.809 RESID 26 (C): HA 4.569 4.569 4.391 0.178 RESID 26 (C): C 172.335 172.335 176.621 -4.286 RESID 26 (C): CA 55.441 55.441 60.009 -4.568 RESID 26 (C): CB 38.977 38.977 28.791 10.186 RESID 26 (C): H 9.987 9.987 8.722 1.265 RESID 27 (Q): N 119.472 119.472 120.236 -0.764 RESID 27 (Q): HA 4.156 4.156 4.079 0.077 RESID 27 (Q): C 178.958 178.958 176.875 2.083 RESID 27 (Q): CA 59.397 59.397 58.302 1.095 RESID 27 (Q): CB 29.134 29.134 29.227 -0.093 RESID 27 (Q): H 8.129 8.129 8.340 -0.211 RESID 28 (K): N 111.211 111.211 114.859 -3.648 RESID 28 (K): HA 5.398 5.398 5.009 0.389 RESID 28 (K): C 174.506 174.506 174.562 -0.056 RESID 28 (K): CA 54.717 54.717 55.618 -0.902 RESID 28 (K): CB 40.222 40.222 37.450 2.772 RESID 28 (K): H 7.945 7.945 7.508 0.437 RESID 29 (Q): N 120.527 120.527 119.617 0.910 RESID 29 (Q): HA 5.273 5.273 5.149 0.124 RESID 29 (Q): C 173.392 173.392 174.081 -0.689 RESID 29 (Q): CA 54.499 54.499 54.859 -0.360 RESID 29 (Q): CB 32.993 32.993 33.501 -0.508 RESID 29 (Q): H 9.096 9.096 9.057 0.039 RESID 30 (Y): N 130.371 130.371 127.020 3.351 RESID 30 (Y): HA 3.824 3.824 4.026 -0.202 RESID 30 (Y): C 173.213 173.213 174.203 -0.990 RESID 30 (Y): CA 58.018 58.018 58.070 -0.052 RESID 30 (Y): CB 35.574 35.574 36.818 -1.244 RESID 30 (Y): H 8.378 8.378 8.264 0.114 RESID 31 (L): N 132.129 132.129 126.311 5.818 RESID 31 (L): HA 3.855 3.855 4.360 -0.505 RESID 31 (L): C 174.716 174.716 175.992 -1.276 RESID 31 (L): CA 52.890 52.890 54.029 -1.139 RESID 31 (L): CB 46.322 46.322 44.161 2.161 RESID 31 (L): H 8.015 8.015 8.458 -0.443 RESID 32 (W): N 126.855 126.855 122.415 4.440 RESID 32 (W): HA 3.674 3.674 4.246 -0.572 RESID 32 (W): C 176.444 176.444 175.670 0.774 RESID 32 (W): CA 57.808 57.808 58.032 -0.224 RESID 32 (W): CB 24.551 24.551 27.180 -2.628 RESID 32 (W): H 8.835 8.835 8.483 0.352 RESID 33 (Y): N 109.453 109.453 113.034 -3.581 RESID 33 (Y): HA 3.441 3.441 3.186 0.255 RESID 33 (Y): C 173.802 173.802 174.916 -1.114 RESID 33 (Y): CA 59.804 59.804 59.048 0.756 RESID 33 (Y): CB 35.213 35.213 36.595 -1.382 RESID 33 (Y): H 8.021 8.021 7.947 0.074 RESID 34 (K): N 116.660 116.660 117.387 -0.727 RESID 34 (K): HA 4.415 4.415 4.581 -0.166 RESID 34 (K): C 174.545 174.545 174.124 0.421 RESID 34 (K): CA 55.268 55.268 55.110 0.158 RESID 34 (K): CB 37.142 37.142 36.704 0.438 RESID 34 (K): H 6.799 6.799 7.125 -0.326 RESID 35 (W): N 122.637 122.637 123.806 -1.169 RESID 35 (W): HA 4.565 4.565 5.027 -0.462 RESID 35 (W): C 176.720 176.720 176.808 -0.088 RESID 35 (W): CA 58.264 58.264 57.216 1.048 RESID 35 (W): CB 29.346 29.346 29.479 -0.133 RESID 35 (W): H 8.786 8.786 8.739 0.047 RESID 36 (R): N 125.976 125.976 123.970 2.006 RESID 36 (R): HA 5.133 5.133 5.077 0.056 RESID 36 (R): CA 53.125 53.125 52.955 0.170 RESID 36 (R): CB 31.094 31.094 30.984 0.110 RESID 36 (R): H 9.128 9.128 8.478 0.650 RESID 37 (P): HA 5.364 5.364 5.013 0.351 RESID 37 (P): C 175.961 175.961 176.114 -0.153 RESID 37 (P): CA 62.020 62.020 62.490 -0.470 RESID 37 (P): CB 32.149 32.149 32.879 -0.730 RESID 38 (L): N 116.660 116.660 117.481 -0.821 RESID 38 (L): HA 5.613 5.613 5.351 0.262 RESID 38 (L): C 177.828 177.828 175.459 2.369 RESID 38 (L): CA 52.488 52.488 53.543 -1.055 RESID 38 (L): CB 45.969 45.969 45.988 -0.019 RESID 38 (L): H 7.047 7.047 8.473 -1.426 RESID 39 (D): N 117.187 117.187 120.593 -3.406 RESID 39 (D): HA 4.665 4.665 4.897 -0.232 RESID 39 (D): C 173.855 173.855 175.051 -1.196 RESID 39 (D): CA 53.115 53.115 52.897 0.218 RESID 39 (D): CB 44.870 44.870 44.528 0.342 RESID 39 (D): H 9.136 9.136 8.634 0.502 RESID 40 (C): N 122.812 122.812 124.368 -1.556 RESID 40 (C): HA 4.645 4.645 4.457 0.188 RESID 40 (C): C 173.638 173.638 174.841 -1.203 RESID 40 (C): CA 56.149 56.149 59.649 -3.500 RESID 40 (C): CB 38.887 38.887 24.987 13.900 RESID 40 (C): H 8.704 8.704 8.748 -0.044 RESID 41 (R): N 131.953 131.953 124.474 7.479 RESID 41 (R): HA 4.686 4.686 4.585 0.101 RESID 41 (R): C 175.082 175.082 175.575 -0.493 RESID 41 (R): CA 54.050 54.050 54.581 -0.531 RESID 41 (R): CB 32.462 32.462 32.451 0.011 RESID 41 (R): H 8.742 8.742 8.214 0.528 RESID 42 (C): N 123.340 123.340 122.020 1.320 RESID 42 (C): HA 5.216 5.216 4.938 0.278 RESID 42 (C): C 174.439 174.439 174.746 -0.307 RESID 42 (C): CA 55.531 55.531 57.940 -2.409 RESID 42 (C): CB 44.384 44.384 26.130 18.254 RESID 42 (C): H 8.945 8.945 8.666 0.279 RESID 43 (L): N 125.976 125.976 124.283 1.693 RESID 43 (L): HA 4.544 4.544 4.998 -0.454 RESID 43 (L): C 176.723 176.723 174.977 1.746 RESID 43 (L): CA 54.458 54.458 54.150 0.308 RESID 43 (L): CB 43.516 43.516 44.642 -1.126 RESID 43 (L): H 8.722 8.722 8.484 0.238 RESID 44 (K): N 122.285 122.285 120.498 1.787 RESID 44 (K): HA 4.521 4.521 4.766 -0.245 RESID 44 (K): C 176.254 176.254 175.507 0.747 RESID 44 (K): CA 56.395 56.395 55.547 0.848 RESID 44 (K): CB 33.171 33.171 34.849 -1.678 RESID 44 (K): H 8.577 8.577 8.271 0.306 RESID 45 (S): N 117.715 117.715 118.028 -0.313 RESID 45 (S): HA 4.562 4.562 4.546 0.016 RESID 45 (S): C 174.264 174.264 175.152 -0.888 RESID 45 (S): CA 57.318 57.318 57.590 -0.272 RESID 45 (S): CB 64.221 64.221 62.783 1.438 RESID 45 (S): H 8.254 8.254 8.744 -0.490 RESID 46 (G): N 111.386 111.386 116.137 -4.751 RESID 46 (G): C 174.068 174.068 174.228 -0.160 RESID 46 (G): CA 45.310 45.310 44.947 0.363 RESID 46 (G): H 8.405 8.405 8.573 -0.168 RESID 47 (F): N 120.703 120.703 120.783 -0.080 RESID 47 (F): HA 4.364 4.364 4.545 -0.181 RESID 47 (F): C 176.313 176.313 175.972 0.341 RESID 47 (F): CA 58.892 58.892 56.972 1.920 RESID 47 (F): CB 39.249 39.249 39.324 -0.075 RESID 47 (F): H 8.362 8.362 7.054 1.308 RESID 48 (F): N 117.363 117.363 121.036 -3.673 RESID 48 (F): HA 4.670 4.670 4.350 0.320 RESID 48 (F): C 175.325 175.325 176.787 -1.462 RESID 48 (F): CA 57.687 57.687 60.120 -2.433 RESID 48 (F): CB 39.669 39.669 39.281 0.388 RESID 48 (F): H 8.316 8.316 8.647 -0.331 RESID 49 (S): N 114.726 114.726 116.860 -2.134 RESID 49 (S): HA 4.498 4.498 4.523 -0.025 RESID 49 (S): C 174.190 174.190 173.651 0.539 RESID 49 (S): CA 58.441 58.441 58.362 0.079 RESID 49 (S): CB 64.234 64.234 63.152 1.082 RESID 49 (S): H 7.831 7.831 8.186 -0.355 RESID 50 (S): N 117.363 117.363 121.169 -3.806 RESID 50 (S): HA 4.682 4.682 4.481 0.201 RESID 50 (S): C 173.200 173.200 174.225 -1.025 RESID 50 (S): CA 58.394 58.394 58.470 -0.076 RESID 50 (S): CB 64.843 64.843 64.176 0.667 RESID 50 (S): H 8.396 8.396 8.346 0.050 RESID 51 (K): N 122.812 122.812 125.720 -2.908 RESID 51 (K): HA 4.528 4.528 4.622 -0.094 RESID 51 (K): C 175.239 175.239 175.160 0.079 RESID 51 (K): CA 55.759 55.759 55.433 0.326 RESID 51 (K): CB 34.450 34.450 34.917 -0.467 RESID 51 (K): H 8.453 8.453 8.291 0.162 RESID 52 (C): N 124.922 124.922 123.227 1.695 RESID 52 (C): HA 5.525 5.525 5.458 0.067 RESID 52 (C): C 174.345 174.345 174.404 -0.059 RESID 52 (C): CA 55.786 55.786 57.706 -1.920 RESID 52 (C): CB 47.500 47.500 26.552 20.948 RESID 52 (C): H 8.828 8.828 8.942 -0.114 RESID 53 (V): N 117.187 117.187 117.098 0.089 RESID 53 (V): HA 5.011 5.011 4.607 0.404 RESID 53 (V): C 176.396 176.396 174.358 2.038 RESID 53 (V): CA 59.190 59.190 59.268 -0.078 RESID 53 (V): CB 37.293 37.293 35.077 2.216 RESID 53 (V): H 8.625 8.625 8.596 0.029 RESID 54 (C): N 120.703 120.703 121.035 -0.332 RESID 54 (C): HA 5.012 5.012 4.336 0.676 RESID 54 (C): C 175.637 175.637 174.569 1.068 RESID 54 (C): CA 55.432 55.432 60.896 -5.464 RESID 54 (C): CB 40.268 40.268 25.816 14.452 RESID 54 (C): H 8.072 8.072 8.327 -0.255 RESID 55 (R): N 124.922 124.922 120.973 3.949 RESID 55 (R): HA 4.853 4.853 4.732 0.121 RESID 55 (R): C 174.029 174.029 174.483 -0.454 RESID 55 (R): CA 53.194 53.194 54.076 -0.882 RESID 55 (R): CB 35.049 35.049 34.862 0.187 RESID 55 (R): H 9.378 9.378 8.422 0.956 RESID 56 (D): N 117.011 117.011 120.190 -3.179 RESID 56 (D): HA 5.244 5.244 5.071 0.173 RESID 56 (D): C 175.192 175.192 176.142 -0.950 RESID 56 (D): CA 53.525 53.525 54.430 -0.905 RESID 56 (D): CB 39.655 39.655 41.131 -1.476 RESID 56 (D): H 9.693 9.693 8.825 0.868 N HA C CA CB H RESID 3 (K): -0.355 0.022 0.081 0.831 0.402 -0.005 RESID 4 (D): 0.480 0.011 -0.485 0.130 0.995 -0.152 RESID 5 (G): 0.090 ----- 0.234 0.831 ----- 0.228 RESID 6 (D): -0.510 -0.434 -0.226 0.666 -1.339 0.581 RESID 7 (V): -5.730 0.234 1.806 0.112 1.449 -0.071 RESID 8 (E): -1.702 0.016 -0.114 0.469 -0.816 -0.457 RESID 9 (G): 0.544 ----- ----- 0.213 ----- 0.249 RESID 10 (P): ----- -0.048 -0.657 -0.631 -0.100 ----- RESID 11 (A): -1.332 0.034 1.211 0.513 -0.724 0.016 RESID 12 (G): -0.398 ----- 0.319 0.637 ----- 0.171 RESID 13 (C): 1.034 -0.164 -0.517 -1.784 12.113 0.277 RESID 14 (K): -0.315 -0.062 -1.105 0.872 1.561 0.276 RESID 15 (K): 1.188 -0.713 -0.787 1.365 -1.425 -0.896 RESID 16 (Y): -3.317 -0.511 0.306 -1.284 0.376 0.750 RESID 17 (D): 1.587 0.105 0.515 -0.230 0.939 1.329 RESID 18 (V): 4.588 -0.259 0.240 2.150 -3.373 0.450 RESID 19 (E): 1.294 0.662 0.077 -0.379 -1.161 -0.219 RESID 20 (C): -2.458 -0.111 -0.843 -2.119 14.622 -0.165 RESID 21 (D): -2.673 -0.154 -1.256 0.154 ----- -0.502 RESID 22 (S): -6.224 -0.065 0.527 0.905 1.164 -0.481 RESID 23 (G): 4.581 ----- 1.457 -0.284 ----- 0.166 RESID 24 (E): -4.099 -0.300 ----- 0.745 1.466 0.048 RESID 25 (C): ----- 0.131 0.648 -1.833 11.338 ----- RESID 26 (C): 1.809 0.178 -4.286 -4.568 10.186 1.265 RESID 27 (Q): -0.764 0.077 2.083 1.095 -0.093 -0.211 RESID 28 (K): -3.648 0.389 -0.056 -0.902 2.772 0.437 RESID 29 (Q): 0.910 0.124 -0.689 -0.360 -0.508 0.039 RESID 30 (Y): 3.351 -0.202 -0.990 -0.052 -1.244 0.114 RESID 31 (L): 5.818 -0.505 -1.276 -1.139 2.161 -0.443 RESID 32 (W): 4.440 -0.572 0.774 -0.224 -2.628 0.352 RESID 33 (Y): -3.581 0.255 -1.114 0.756 -1.382 0.074 RESID 34 (K): -0.727 -0.166 0.421 0.158 0.438 -0.326 RESID 35 (W): -1.169 -0.462 -0.088 1.048 -0.133 0.047 RESID 36 (R): 2.006 0.056 ----- 0.170 0.110 0.650 RESID 37 (P): ----- 0.351 -0.153 -0.470 -0.730 ----- RESID 38 (L): -0.821 0.262 2.369 -1.055 -0.019 -1.426 RESID 39 (D): -3.406 -0.232 -1.196 0.218 0.342 0.502 RESID 40 (C): -1.556 0.188 -1.203 -3.500 13.900 -0.044 RESID 41 (R): 7.479 0.101 -0.493 -0.531 0.011 0.528 RESID 42 (C): 1.320 0.278 -0.307 -2.409 18.254 0.279 RESID 43 (L): 1.693 -0.454 1.746 0.308 -1.126 0.238 RESID 44 (K): 1.787 -0.245 0.747 0.848 -1.678 0.306 RESID 45 (S): -0.313 0.016 -0.888 -0.272 1.438 -0.490 RESID 46 (G): -4.751 ----- -0.160 0.363 ----- -0.168 RESID 47 (F): -0.080 -0.181 0.341 1.920 -0.075 1.308 RESID 48 (F): -3.673 0.320 -1.462 -2.433 0.388 -0.331 RESID 49 (S): -2.134 -0.025 0.539 0.079 1.082 -0.355 RESID 50 (S): -3.806 0.201 -1.025 -0.076 0.667 0.050 RESID 51 (K): -2.908 -0.094 0.079 0.326 -0.467 0.162 RESID 52 (C): 1.695 0.067 -0.059 -1.920 20.948 -0.114 RESID 53 (V): 0.089 0.404 2.038 -0.078 2.216 0.029 RESID 54 (C): -0.332 0.676 1.068 -5.464 14.452 -0.255 RESID 55 (R): 3.949 0.121 -0.454 -0.882 0.187 0.956 RESID 56 (D): -3.179 0.173 -0.950 -0.905 -1.476 0.868 DATA CS_STAT_INFO N RMS: 2.965 ppm Count: 52 Average Difference: 0.354 +/- 2.972 ppm DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 60 Average Difference: -0.050 +/- 0.319 ppm DATA CS_STAT_INFO C RMS: 1.118 ppm Count: 52 Average Difference: 0.078 +/- 1.126 ppm DATA CS_STAT_INFO CA RMS: 1.457 ppm Count: 55 Average Difference: 0.315 +/- 1.436 ppm DATA CS_STAT_INFO CB RMS: 6.118 ppm Count: 49 Average Difference: -2.357 +/- 5.704 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 52 Average Difference: -0.115 +/- 0.519 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.746 124.746 123.438 1.308 RESID 2 (A): HA 4.227 4.227 4.441 -0.214 RESID 2 (A): C 176.106 176.106 177.648 -1.542 RESID 2 (A): CA 52.504 52.504 51.309 1.196 RESID 2 (A): CB 19.016 19.016 20.172 -1.156 RESID 2 (A): H 8.421 8.421 8.072 0.349 RESID 3 (K): N 120.527 120.527 120.626 -0.099 RESID 3 (K): HA 4.336 4.336 4.349 -0.013 RESID 3 (K): C 175.343 175.343 176.103 -0.760 RESID 3 (K): CA 54.848 54.848 55.785 -0.937 RESID 3 (K): CB 34.392 34.392 33.431 0.961 RESID 3 (K): H 8.275 8.275 8.680 -0.405 RESID 4 (D): N 120.351 120.351 119.252 1.099 RESID 4 (D): HA 4.377 4.377 4.420 -0.043 RESID 4 (D): C 177.084 177.084 177.553 -0.469 RESID 4 (D): CA 55.908 55.908 54.786 1.121 RESID 4 (D): CB 41.206 41.206 40.639 0.567 RESID 4 (D): H 8.288 8.288 8.298 -0.010 RESID 5 (G): N 113.320 113.320 112.840 0.480 RESID 5 (G): C 174.205 174.205 173.966 0.239 RESID 5 (G): CA 45.496 45.496 44.874 0.622 RESID 5 (G): H 8.823 8.823 8.824 -0.001 RESID 6 (D): N 121.054 121.054 121.370 -0.316 RESID 6 (D): HA 4.641 4.641 4.943 -0.302 RESID 6 (D): C 175.139 175.139 175.321 -0.182 RESID 6 (D): CA 55.022 55.022 54.452 0.570 RESID 6 (D): CB 41.095 41.095 42.177 -1.082 RESID 6 (D): H 8.291 8.291 7.745 0.546 RESID 7 (V): N 110.156 110.156 118.265 -8.109 RESID 7 (V): HA 5.505 5.505 5.327 0.178 RESID 7 (V): C 175.917 175.917 174.058 1.859 RESID 7 (V): CA 59.486 59.486 58.953 0.533 RESID 7 (V): CB 37.503 37.503 35.799 1.704 RESID 7 (V): H 8.242 8.242 8.252 -0.010 RESID 8 (E): N 119.824 119.824 121.279 -1.455 RESID 8 (E): HA 4.708 4.708 4.632 0.076 RESID 8 (E): C 175.138 175.138 175.601 -0.463 RESID 8 (E): CA 55.018 55.018 54.820 0.198 RESID 8 (E): CB 32.660 32.660 32.651 0.009 RESID 8 (E): H 8.428 8.428 8.908 -0.480 RESID 9 (G): N 112.265 112.265 110.895 1.370 RESID 9 (G): CA 44.687 44.687 44.301 0.386 RESID 9 (G): H 8.498 8.498 8.354 0.144 RESID 10 (P): HA 4.453 4.453 4.521 -0.068 RESID 10 (P): C 175.902 175.902 176.350 -0.448 RESID 10 (P): CA 62.256 62.256 62.505 -0.249 RESID 10 (P): CB 32.312 32.312 32.255 0.057 RESID 11 (A): N 123.340 123.340 123.884 -0.544 RESID 11 (A): HA 4.161 4.161 4.171 -0.010 RESID 11 (A): C 179.442 179.442 178.235 1.207 RESID 11 (A): CA 53.666 53.666 53.059 0.607 RESID 11 (A): CB 17.902 17.902 18.466 -0.564 RESID 11 (A): H 8.424 8.424 8.341 0.083 RESID 12 (G): N 111.386 111.386 111.785 -0.399 RESID 12 (G): C 174.908 174.908 174.667 0.241 RESID 12 (G): CA 45.155 45.155 44.502 0.653 RESID 12 (G): H 8.795 8.795 8.657 0.138 RESID 13 (C): N 118.593 118.593 117.248 1.345 RESID 13 (C): HA 4.575 4.575 4.694 -0.119 RESID 13 (C): C 173.390 173.390 174.469 -1.079 RESID 13 (C): CA 55.412 55.412 57.201 -1.789 RESID 13 (C): CB 40.858 40.858 28.940 11.918 RESID 13 (C): H 8.051 8.051 7.693 0.358 RESID 14 (K): N 120.527 120.527 122.261 -1.734 RESID 14 (K): HA 4.413 4.413 4.480 -0.067 RESID 14 (K): C 174.523 174.523 176.286 -1.763 RESID 14 (K): CA 56.695 56.695 55.379 1.317 RESID 14 (K): CB 34.840 34.840 32.238 2.602 RESID 14 (K): H 8.661 8.661 8.456 0.205 RESID 15 (K): N 120.000 120.000 124.294 -4.294 RESID 15 (K): HA 4.045 4.045 4.398 -0.353 RESID 15 (K): C 174.446 174.446 175.968 -1.522 RESID 15 (K): CA 55.806 55.806 55.711 0.095 RESID 15 (K): CB 34.975 34.975 33.617 1.358 RESID 15 (K): H 7.335 7.335 8.552 -1.217 RESID 16 (Y): N 118.242 118.242 121.103 -2.861 RESID 16 (Y): HA 3.609 3.609 4.231 -0.622 RESID 16 (Y): C 176.146 176.146 176.785 -0.639 RESID 16 (Y): CA 59.985 59.985 60.105 -0.120 RESID 16 (Y): CB 39.182 39.182 38.814 0.368 RESID 16 (Y): H 9.183 9.183 7.869 1.314 RESID 17 (D): N 123.164 123.164 121.981 1.183 RESID 17 (D): HA 4.089 4.089 3.897 0.192 RESID 17 (D): C 174.793 174.793 174.038 0.755 RESID 17 (D): CA 55.382 55.382 55.442 -0.060 RESID 17 (D): CB 39.934 39.934 39.775 0.159 RESID 17 (D): H 9.185 9.185 7.816 1.369 RESID 18 (V): N 121.230 121.230 116.351 4.879 RESID 18 (V): HA 3.969 3.969 4.203 -0.234 RESID 18 (V): C 175.615 175.615 174.827 0.788 RESID 18 (V): CA 62.527 62.527 61.050 1.477 RESID 18 (V): CB 31.705 31.705 35.650 -3.945 RESID 18 (V): H 7.873 7.873 7.442 0.431 RESID 19 (E): N 126.328 126.328 124.844 1.484 RESID 19 (E): HA 4.851 4.851 4.353 0.498 RESID 19 (E): C 175.883 175.883 175.534 0.349 RESID 19 (E): CA 57.427 57.427 57.663 -0.236 RESID 19 (E): CB 29.543 29.543 30.625 -1.082 RESID 19 (E): H 8.437 8.437 8.577 -0.140 RESID 20 (C): N 117.715 117.715 119.324 -1.609 RESID 20 (C): HA 4.920 4.920 5.012 -0.092 RESID 20 (C): C 172.746 172.746 173.723 -0.977 RESID 20 (C): CA 53.849 53.849 55.736 -1.887 RESID 20 (C): CB 45.604 45.604 30.986 14.618 RESID 20 (C): H 8.357 8.357 8.460 -0.103 RESID 21 (D): N 119.297 119.297 120.804 -1.507 RESID 21 (D): HA 4.780 4.780 4.943 -0.163 RESID 21 (D): C 175.903 175.903 176.759 -0.856 RESID 21 (D): CA 53.839 53.839 54.020 -0.181 RESID 21 (D): H 8.077 8.077 8.651 -0.574 RESID 22 (S): N 113.751 113.751 118.825 -5.074 RESID 22 (S): HA 4.066 4.066 4.125 -0.059 RESID 22 (S): C 175.610 175.610 174.667 0.943 RESID 22 (S): CA 59.986 59.986 59.218 0.768 RESID 22 (S): CB 63.377 63.377 62.251 1.126 RESID 22 (S): H 8.477 8.477 9.003 -0.526 RESID 23 (G): N 112.441 112.441 106.471 5.970 RESID 23 (G): C 175.341 175.341 173.961 1.380 RESID 23 (G): CA 45.625 45.625 45.797 -0.172 RESID 23 (G): H 8.666 8.666 8.386 0.280 RESID 24 (E): N 115.429 115.429 119.543 -4.114 RESID 24 (E): HA 4.320 4.320 4.579 -0.259 RESID 24 (E): CA 56.875 56.875 55.697 1.178 RESID 24 (E): CB 32.969 32.969 31.741 1.228 RESID 24 (E): H 7.852 7.852 7.924 -0.072 RESID 25 (C): HA 4.880 4.880 4.779 0.101 RESID 25 (C): C 175.605 175.605 175.114 0.491 RESID 25 (C): CA 56.417 56.417 58.149 -1.732 RESID 25 (C): CB 40.007 40.007 28.564 11.443 RESID 26 (C): N 122.988 122.988 121.370 1.618 RESID 26 (C): HA 4.569 4.569 4.261 0.307 RESID 26 (C): C 172.335 172.335 176.317 -3.982 RESID 26 (C): CA 55.441 55.441 61.022 -5.580 RESID 26 (C): CB 38.977 38.977 28.772 10.205 RESID 26 (C): H 9.987 9.987 8.534 1.453 RESID 27 (Q): N 119.472 119.472 120.104 -0.632 RESID 27 (Q): HA 4.156 4.156 4.094 0.062 RESID 27 (Q): C 178.958 178.958 176.896 2.062 RESID 27 (Q): CA 59.397 59.397 58.245 1.152 RESID 27 (Q): CB 29.134 29.134 29.250 -0.116 RESID 27 (Q): H 8.129 8.129 8.335 -0.206 RESID 28 (K): N 111.211 111.211 114.873 -3.662 RESID 28 (K): HA 5.398 5.398 4.735 0.663 RESID 28 (K): C 174.506 174.506 174.527 -0.021 RESID 28 (K): CA 54.717 54.717 55.615 -0.898 RESID 28 (K): CB 40.222 40.222 37.145 3.077 RESID 28 (K): H 7.945 7.945 7.494 0.451 RESID 29 (Q): N 120.527 120.527 119.529 0.998 RESID 29 (Q): HA 5.273 5.273 5.237 0.036 RESID 29 (Q): C 173.392 173.392 173.818 -0.426 RESID 29 (Q): CA 54.499 54.499 55.175 -0.676 RESID 29 (Q): CB 32.993 32.993 33.547 -0.554 RESID 29 (Q): H 9.096 9.096 8.972 0.124 RESID 30 (Y): N 130.371 130.371 126.769 3.602 RESID 30 (Y): HA 3.824 3.824 4.035 -0.211 RESID 30 (Y): C 173.213 173.213 173.288 -0.075 RESID 30 (Y): CA 58.018 58.018 57.413 0.605 RESID 30 (Y): CB 35.574 35.574 37.584 -2.010 RESID 30 (Y): H 8.378 8.378 8.623 -0.245 RESID 31 (L): N 132.129 132.129 126.445 5.684 RESID 31 (L): HA 3.855 3.855 4.407 -0.552 RESID 31 (L): C 174.716 174.716 175.628 -0.912 RESID 31 (L): CA 52.890 52.890 53.885 -0.995 RESID 31 (L): CB 46.322 46.322 44.823 1.499 RESID 31 (L): H 8.015 8.015 8.413 -0.398 RESID 32 (W): N 126.855 126.855 121.633 5.222 RESID 32 (W): HA 3.674 3.674 4.167 -0.493 RESID 32 (W): C 176.444 176.444 175.929 0.515 RESID 32 (W): CA 57.808 57.808 57.577 0.231 RESID 32 (W): CB 24.551 24.551 27.399 -2.848 RESID 32 (W): H 8.835 8.835 8.492 0.343 RESID 33 (Y): N 109.453 109.453 115.270 -5.817 RESID 33 (Y): HA 3.441 3.441 3.420 0.021 RESID 33 (Y): C 173.802 173.802 173.499 0.303 RESID 33 (Y): CA 59.804 59.804 59.136 0.668 RESID 33 (Y): CB 35.213 35.213 37.727 -2.514 RESID 33 (Y): H 8.021 8.021 8.154 -0.133 RESID 34 (K): N 116.660 116.660 118.066 -1.406 RESID 34 (K): HA 4.415 4.415 4.511 -0.096 RESID 34 (K): C 174.545 174.545 174.423 0.122 RESID 34 (K): CA 55.268 55.268 55.404 -0.136 RESID 34 (K): CB 37.142 37.142 36.186 0.956 RESID 34 (K): H 6.799 6.799 6.464 0.335 RESID 35 (W): N 122.637 122.637 124.420 -1.783 RESID 35 (W): HA 4.565 4.565 5.050 -0.485 RESID 35 (W): C 176.720 176.720 176.835 -0.115 RESID 35 (W): CA 58.264 58.264 57.775 0.489 RESID 35 (W): CB 29.346 29.346 29.248 0.098 RESID 35 (W): H 8.786 8.786 9.056 -0.270 RESID 36 (R): N 125.976 125.976 125.040 0.936 RESID 36 (R): HA 5.133 5.133 4.981 0.152 RESID 36 (R): CA 53.125 53.125 53.103 0.022 RESID 36 (R): CB 31.094 31.094 31.488 -0.394 RESID 36 (R): H 9.128 9.128 8.953 0.175 RESID 37 (P): HA 5.364 5.364 4.559 0.805 RESID 37 (P): C 175.961 175.961 176.044 -0.083 RESID 37 (P): CA 62.020 62.020 62.592 -0.571 RESID 37 (P): CB 32.149 32.149 32.733 -0.584 RESID 38 (L): N 116.660 116.660 118.115 -1.455 RESID 38 (L): HA 5.613 5.613 4.964 0.649 RESID 38 (L): C 177.828 177.828 175.613 2.215 RESID 38 (L): CA 52.488 52.488 53.781 -1.293 RESID 38 (L): CB 45.969 45.969 45.730 0.239 RESID 38 (L): H 7.047 7.047 8.516 -1.469 RESID 39 (D): N 117.187 117.187 120.686 -3.499 RESID 39 (D): HA 4.665 4.665 4.956 -0.291 RESID 39 (D): C 173.855 173.855 175.468 -1.613 RESID 39 (D): CA 53.115 53.115 52.937 0.178 RESID 39 (D): CB 44.870 44.870 43.746 1.124 RESID 39 (D): H 9.136 9.136 8.597 0.539 RESID 40 (C): N 122.812 122.812 124.350 -1.538 RESID 40 (C): HA 4.645 4.645 4.531 0.114 RESID 40 (C): C 173.638 173.638 174.616 -0.978 RESID 40 (C): CA 56.149 56.149 59.938 -3.789 RESID 40 (C): CB 38.887 38.887 25.941 12.946 RESID 40 (C): H 8.704 8.704 8.781 -0.077 RESID 41 (R): N 131.953 131.953 125.770 6.183 RESID 41 (R): HA 4.686 4.686 4.660 0.026 RESID 41 (R): C 175.082 175.082 174.887 0.195 RESID 41 (R): CA 54.050 54.050 54.164 -0.115 RESID 41 (R): CB 32.462 32.462 34.500 -2.038 RESID 41 (R): H 8.742 8.742 8.672 0.070 RESID 42 (C): N 123.340 123.340 122.582 0.758 RESID 42 (C): HA 5.216 5.216 4.991 0.225 RESID 42 (C): C 174.439 174.439 174.627 -0.188 RESID 42 (C): CA 55.531 55.531 58.296 -2.765 RESID 42 (C): CB 44.384 44.384 25.485 18.899 RESID 42 (C): H 8.945 8.945 8.697 0.248 RESID 43 (L): N 125.976 125.976 124.602 1.374 RESID 43 (L): HA 4.544 4.544 4.727 -0.183 RESID 43 (L): C 176.723 176.723 175.101 1.622 RESID 43 (L): CA 54.458 54.458 55.069 -0.611 RESID 43 (L): CB 43.516 43.516 44.539 -1.023 RESID 43 (L): H 8.722 8.722 7.908 0.814 RESID 44 (K): N 122.285 122.285 121.685 0.600 RESID 44 (K): HA 4.521 4.521 4.596 -0.075 RESID 44 (K): C 176.254 176.254 175.529 0.725 RESID 44 (K): CA 56.395 56.395 55.120 1.275 RESID 44 (K): CB 33.171 33.171 34.801 -1.630 RESID 44 (K): H 8.577 8.577 8.482 0.095 RESID 45 (S): N 117.715 117.715 118.309 -0.594 RESID 45 (S): HA 4.562 4.562 4.531 0.031 RESID 45 (S): C 174.264 174.264 174.612 -0.348 RESID 45 (S): CA 57.318 57.318 58.053 -0.735 RESID 45 (S): CB 64.221 64.221 63.762 0.459 RESID 45 (S): H 8.254 8.254 8.515 -0.262 RESID 46 (G): N 111.386 111.386 112.709 -1.323 RESID 46 (G): C 174.068 174.068 173.734 0.334 RESID 46 (G): CA 45.310 45.310 44.703 0.607 RESID 46 (G): H 8.405 8.405 8.752 -0.347 RESID 47 (F): N 120.703 120.703 120.665 0.038 RESID 47 (F): HA 4.364 4.364 4.355 0.009 RESID 47 (F): C 176.313 176.313 176.475 -0.162 RESID 47 (F): CA 58.892 58.892 56.110 2.782 RESID 47 (F): CB 39.249 39.249 39.339 -0.090 RESID 47 (F): H 8.362 8.362 7.367 0.995 RESID 48 (F): N 117.363 117.363 120.797 -3.434 RESID 48 (F): HA 4.670 4.670 4.341 0.329 RESID 48 (F): C 175.325 175.325 175.885 -0.560 RESID 48 (F): CA 57.687 57.687 59.523 -1.836 RESID 48 (F): CB 39.669 39.669 38.853 0.816 RESID 48 (F): H 8.316 8.316 8.406 -0.090 RESID 49 (S): N 114.726 114.726 112.567 2.159 RESID 49 (S): HA 4.498 4.498 4.799 -0.301 RESID 49 (S): C 174.190 174.190 172.965 1.225 RESID 49 (S): CA 58.441 58.441 57.268 1.173 RESID 49 (S): CB 64.234 64.234 65.530 -1.296 RESID 49 (S): H 7.831 7.831 7.759 0.072 RESID 50 (S): N 117.363 117.363 115.726 1.637 RESID 50 (S): HA 4.682 4.682 4.744 -0.062 RESID 50 (S): C 173.200 173.200 173.004 0.196 RESID 50 (S): CA 58.394 58.394 57.535 0.859 RESID 50 (S): CB 64.843 64.843 65.179 -0.336 RESID 50 (S): H 8.396 8.396 8.229 0.167 RESID 51 (K): N 122.812 122.812 122.199 0.613 RESID 51 (K): HA 4.528 4.528 4.563 -0.035 RESID 51 (K): C 175.239 175.239 176.111 -0.872 RESID 51 (K): CA 55.759 55.759 55.136 0.623 RESID 51 (K): CB 34.450 34.450 34.604 -0.154 RESID 51 (K): H 8.453 8.453 8.126 0.327 RESID 52 (C): N 124.922 124.922 121.144 3.778 RESID 52 (C): HA 5.525 5.525 4.949 0.576 RESID 52 (C): C 174.345 174.345 174.712 -0.367 RESID 52 (C): CA 55.786 55.786 58.666 -2.880 RESID 52 (C): CB 47.500 47.500 25.672 21.828 RESID 52 (C): H 8.828 8.828 8.922 -0.094 RESID 53 (V): N 117.187 117.187 119.418 -2.231 RESID 53 (V): HA 5.011 5.011 4.605 0.406 RESID 53 (V): C 176.396 176.396 174.793 1.603 RESID 53 (V): CA 59.190 59.190 60.151 -0.961 RESID 53 (V): CB 37.293 37.293 35.071 2.222 RESID 53 (V): H 8.625 8.625 8.480 0.145 RESID 54 (C): N 120.703 120.703 124.579 -3.876 RESID 54 (C): HA 5.012 5.012 4.440 0.572 RESID 54 (C): C 175.637 175.637 174.581 1.056 RESID 54 (C): CA 55.432 55.432 60.646 -5.214 RESID 54 (C): CB 40.268 40.268 24.645 15.623 RESID 54 (C): H 8.072 8.072 8.476 -0.404 RESID 55 (R): N 124.922 124.922 125.246 -0.324 RESID 55 (R): HA 4.853 4.853 4.978 -0.125 RESID 55 (R): C 174.029 174.029 174.715 -0.686 RESID 55 (R): CA 53.194 53.194 53.420 -0.226 RESID 55 (R): CB 35.049 35.049 34.135 0.914 RESID 55 (R): H 9.378 9.378 8.849 0.529 RESID 56 (D): N 117.011 117.011 121.543 -4.532 RESID 56 (D): HA 5.244 5.244 4.904 0.340 RESID 56 (D): C 175.192 175.192 175.748 -0.556 RESID 56 (D): CA 53.525 53.525 54.290 -0.765 RESID 56 (D): CB 39.655 39.655 41.084 -1.429 RESID 56 (D): H 9.693 9.693 8.680 1.013 N HA C CA CB H RESID 3 (K): -0.099 -0.013 -0.760 -0.937 0.961 -0.405 RESID 4 (D): 1.099 -0.043 -0.469 1.121 0.567 -0.010 RESID 5 (G): 0.480 ----- 0.239 0.622 ----- -0.001 RESID 6 (D): -0.316 -0.302 -0.182 0.570 -1.082 0.546 RESID 7 (V): -8.109 0.178 1.859 0.533 1.704 -0.010 RESID 8 (E): -1.455 0.076 -0.463 0.198 0.009 -0.480 RESID 9 (G): 1.370 ----- ----- 0.386 ----- 0.144 RESID 10 (P): ----- -0.068 -0.448 -0.249 0.057 ----- RESID 11 (A): -0.544 -0.010 1.207 0.607 -0.564 0.083 RESID 12 (G): -0.399 ----- 0.241 0.653 ----- 0.138 RESID 13 (C): 1.345 -0.119 -1.079 -1.789 11.918 0.358 RESID 14 (K): -1.734 -0.067 -1.763 1.317 2.602 0.205 RESID 15 (K): -4.294 -0.353 -1.522 0.095 1.358 -1.217 RESID 16 (Y): -2.861 -0.622 -0.639 -0.120 0.368 1.314 RESID 17 (D): 1.183 0.192 0.755 -0.060 0.159 1.369 RESID 18 (V): 4.879 -0.234 0.788 1.477 -3.945 0.431 RESID 19 (E): 1.484 0.498 0.349 -0.236 -1.082 -0.140 RESID 20 (C): -1.609 -0.092 -0.977 -1.887 14.618 -0.103 RESID 21 (D): -1.507 -0.163 -0.856 -0.181 ----- -0.574 RESID 22 (S): -5.074 -0.059 0.943 0.768 1.126 -0.526 RESID 23 (G): 5.970 ----- 1.380 -0.172 ----- 0.280 RESID 24 (E): -4.114 -0.259 ----- 1.178 1.228 -0.072 RESID 25 (C): ----- 0.101 0.491 -1.732 11.443 ----- RESID 26 (C): 1.618 0.307 -3.982 -5.580 10.205 1.453 RESID 27 (Q): -0.632 0.062 2.062 1.152 -0.116 -0.206 RESID 28 (K): -3.662 0.663 -0.021 -0.898 3.077 0.451 RESID 29 (Q): 0.998 0.036 -0.426 -0.676 -0.554 0.124 RESID 30 (Y): 3.602 -0.211 -0.075 0.605 -2.010 -0.245 RESID 31 (L): 5.684 -0.552 -0.912 -0.995 1.499 -0.398 RESID 32 (W): 5.222 -0.493 0.515 0.231 -2.848 0.343 RESID 33 (Y): -5.817 0.021 0.303 0.668 -2.514 -0.133 RESID 34 (K): -1.406 -0.096 0.122 -0.136 0.956 0.335 RESID 35 (W): -1.783 -0.485 -0.115 0.489 0.098 -0.270 RESID 36 (R): 0.936 0.152 ----- 0.022 -0.394 0.175 RESID 37 (P): ----- 0.805 -0.083 -0.571 -0.584 ----- RESID 38 (L): -1.455 0.649 2.215 -1.293 0.239 -1.469 RESID 39 (D): -3.499 -0.291 -1.613 0.178 1.124 0.539 RESID 40 (C): -1.538 0.114 -0.978 -3.789 12.946 -0.077 RESID 41 (R): 6.183 0.026 0.195 -0.115 -2.038 0.070 RESID 42 (C): 0.758 0.225 -0.188 -2.765 18.899 0.248 RESID 43 (L): 1.374 -0.183 1.622 -0.611 -1.023 0.814 RESID 44 (K): 0.600 -0.075 0.725 1.275 -1.630 0.095 RESID 45 (S): -0.594 0.031 -0.348 -0.735 0.459 -0.262 RESID 46 (G): -1.323 ----- 0.334 0.607 ----- -0.347 RESID 47 (F): 0.038 0.009 -0.162 2.782 -0.090 0.995 RESID 48 (F): -3.434 0.329 -0.560 -1.836 0.816 -0.090 RESID 49 (S): 2.159 -0.301 1.225 1.173 -1.296 0.072 RESID 50 (S): 1.637 -0.062 0.196 0.859 -0.336 0.167 RESID 51 (K): 0.613 -0.035 -0.872 0.623 -0.154 0.327 RESID 52 (C): 3.778 0.576 -0.367 -2.880 21.828 -0.094 RESID 53 (V): -2.231 0.406 1.603 -0.961 2.222 0.145 RESID 54 (C): -3.876 0.572 1.056 -5.214 15.623 -0.404 RESID 55 (R): -0.324 -0.125 -0.686 -0.226 0.914 0.529 RESID 56 (D): -4.532 0.340 -0.556 -0.765 -1.429 1.013 DATA CS_STAT_INFO N RMS: 3.037 ppm Count: 52 Average Difference: 0.267 +/- 3.055 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 60 Average Difference: -0.077 +/- 0.335 ppm DATA CS_STAT_INFO C RMS: 1.095 ppm Count: 52 Average Difference: 0.043 +/- 1.105 ppm DATA CS_STAT_INFO CA RMS: 1.566 ppm Count: 55 Average Difference: 0.291 +/- 1.553 ppm DATA CS_STAT_INFO CB RMS: 6.265 ppm Count: 49 Average Difference: -2.330 +/- 5.875 ppm DATA CS_STAT_INFO HN RMS: 0.554 ppm Count: 52 Average Difference: -0.107 +/- 0.549 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.746 124.746 125.998 -1.252 RESID 2 (A): HA 4.227 4.227 4.269 -0.042 RESID 2 (A): C 176.106 176.106 176.194 -0.088 RESID 2 (A): CA 52.504 52.504 51.909 0.595 RESID 2 (A): CB 19.016 19.016 19.061 -0.045 RESID 2 (A): H 8.421 8.421 8.108 0.313 RESID 3 (K): N 120.527 120.527 118.615 1.912 RESID 3 (K): HA 4.336 4.336 4.408 -0.072 RESID 3 (K): C 175.343 175.343 174.472 0.871 RESID 3 (K): CA 54.848 54.848 54.691 0.158 RESID 3 (K): CB 34.392 34.392 34.330 0.062 RESID 3 (K): H 8.275 8.275 7.903 0.372 RESID 4 (D): N 120.351 120.351 120.835 -0.484 RESID 4 (D): HA 4.377 4.377 4.375 0.002 RESID 4 (D): C 177.084 177.084 177.556 -0.472 RESID 4 (D): CA 55.908 55.908 55.814 0.094 RESID 4 (D): CB 41.206 41.206 40.425 0.781 RESID 4 (D): H 8.288 8.288 8.391 -0.103 RESID 5 (G): N 113.320 113.320 114.622 -1.302 RESID 5 (G): C 174.205 174.205 173.491 0.714 RESID 5 (G): CA 45.496 45.496 44.839 0.657 RESID 5 (G): H 8.823 8.823 8.879 -0.056 RESID 6 (D): N 121.054 121.054 121.502 -0.448 RESID 6 (D): HA 4.641 4.641 5.326 -0.685 RESID 6 (D): C 175.139 175.139 175.119 0.020 RESID 6 (D): CA 55.022 55.022 53.604 1.418 RESID 6 (D): CB 41.095 41.095 42.901 -1.806 RESID 6 (D): H 8.291 8.291 7.649 0.642 RESID 7 (V): N 110.156 110.156 117.612 -7.456 RESID 7 (V): HA 5.505 5.505 5.018 0.487 RESID 7 (V): C 175.917 175.917 174.353 1.564 RESID 7 (V): CA 59.486 59.486 59.160 0.326 RESID 7 (V): CB 37.503 37.503 35.405 2.098 RESID 7 (V): H 8.242 8.242 8.395 -0.153 RESID 8 (E): N 119.824 119.824 120.889 -1.065 RESID 8 (E): HA 4.708 4.708 4.628 0.080 RESID 8 (E): C 175.138 175.138 175.503 -0.365 RESID 8 (E): CA 55.018 55.018 54.995 0.023 RESID 8 (E): CB 32.660 32.660 32.714 -0.054 RESID 8 (E): H 8.428 8.428 8.942 -0.514 RESID 9 (G): N 112.265 112.265 112.264 0.001 RESID 9 (G): CA 44.687 44.687 44.364 0.323 RESID 9 (G): H 8.498 8.498 8.149 0.349 RESID 10 (P): HA 4.453 4.453 4.505 -0.052 RESID 10 (P): C 175.902 175.902 176.839 -0.937 RESID 10 (P): CA 62.256 62.256 62.810 -0.554 RESID 10 (P): CB 32.312 32.312 32.174 0.138 RESID 11 (A): N 123.340 123.340 125.215 -1.875 RESID 11 (A): HA 4.161 4.161 4.113 0.048 RESID 11 (A): C 179.442 179.442 178.252 1.190 RESID 11 (A): CA 53.666 53.666 53.254 0.412 RESID 11 (A): CB 17.902 17.902 18.645 -0.743 RESID 11 (A): H 8.424 8.424 8.446 -0.022 RESID 12 (G): N 111.386 111.386 111.908 -0.522 RESID 12 (G): C 174.908 174.908 174.897 0.011 RESID 12 (G): CA 45.155 45.155 44.491 0.664 RESID 12 (G): H 8.795 8.795 8.504 0.291 RESID 13 (C): N 118.593 118.593 117.495 1.098 RESID 13 (C): HA 4.575 4.575 4.643 -0.068 RESID 13 (C): C 173.390 173.390 174.799 -1.409 RESID 13 (C): CA 55.412 55.412 57.614 -2.202 RESID 13 (C): CB 40.858 40.858 28.105 12.753 RESID 13 (C): H 8.051 8.051 7.783 0.268 RESID 14 (K): N 120.527 120.527 121.263 -0.736 RESID 14 (K): HA 4.413 4.413 4.363 0.050 RESID 14 (K): C 174.523 174.523 175.876 -1.353 RESID 14 (K): CA 56.695 56.695 56.063 0.632 RESID 14 (K): CB 34.840 34.840 33.651 1.188 RESID 14 (K): H 8.661 8.661 8.318 0.343 RESID 15 (K): N 120.000 120.000 118.983 1.017 RESID 15 (K): HA 4.045 4.045 4.659 -0.614 RESID 15 (K): C 174.446 174.446 175.312 -0.866 RESID 15 (K): CA 55.806 55.806 54.566 1.240 RESID 15 (K): CB 34.975 34.975 36.053 -1.078 RESID 15 (K): H 7.335 7.335 8.332 -0.997 RESID 16 (Y): N 118.242 118.242 121.714 -3.472 RESID 16 (Y): HA 3.609 3.609 4.118 -0.509 RESID 16 (Y): C 176.146 176.146 176.318 -0.172 RESID 16 (Y): CA 59.985 59.985 61.069 -1.084 RESID 16 (Y): CB 39.182 39.182 38.919 0.263 RESID 16 (Y): H 9.183 9.183 8.121 1.062 RESID 17 (D): N 123.164 123.164 121.902 1.262 RESID 17 (D): HA 4.089 4.089 3.912 0.177 RESID 17 (D): C 174.793 174.793 174.093 0.700 RESID 17 (D): CA 55.382 55.382 55.456 -0.074 RESID 17 (D): CB 39.934 39.934 39.597 0.337 RESID 17 (D): H 9.185 9.185 7.769 1.416 RESID 18 (V): N 121.230 121.230 115.305 5.925 RESID 18 (V): HA 3.969 3.969 4.232 -0.263 RESID 18 (V): C 175.615 175.615 174.508 1.107 RESID 18 (V): CA 62.527 62.527 60.121 2.406 RESID 18 (V): CB 31.705 31.705 36.225 -4.520 RESID 18 (V): H 7.873 7.873 7.298 0.575 RESID 19 (E): N 126.328 126.328 125.102 1.226 RESID 19 (E): HA 4.851 4.851 4.305 0.546 RESID 19 (E): C 175.883 175.883 175.814 0.069 RESID 19 (E): CA 57.427 57.427 57.411 0.016 RESID 19 (E): CB 29.543 29.543 30.842 -1.299 RESID 19 (E): H 8.437 8.437 8.606 -0.169 RESID 20 (C): N 117.715 117.715 119.435 -1.720 RESID 20 (C): HA 4.920 4.920 4.952 -0.032 RESID 20 (C): C 172.746 172.746 173.756 -1.010 RESID 20 (C): CA 53.849 53.849 56.177 -2.328 RESID 20 (C): CB 45.604 45.604 30.694 14.910 RESID 20 (C): H 8.357 8.357 8.190 0.167 RESID 21 (D): N 119.297 119.297 121.113 -1.816 RESID 21 (D): HA 4.780 4.780 4.880 -0.100 RESID 21 (D): C 175.903 175.903 176.711 -0.808 RESID 21 (D): CA 53.839 53.839 54.497 -0.658 RESID 21 (D): H 8.077 8.077 8.641 -0.564 RESID 22 (S): N 113.751 113.751 118.403 -4.652 RESID 22 (S): HA 4.066 4.066 4.111 -0.045 RESID 22 (S): C 175.610 175.610 174.459 1.151 RESID 22 (S): CA 59.986 59.986 58.952 1.034 RESID 22 (S): CB 63.377 63.377 62.672 0.705 RESID 22 (S): H 8.477 8.477 9.010 -0.533 RESID 23 (G): N 112.441 112.441 106.191 6.250 RESID 23 (G): C 175.341 175.341 174.220 1.121 RESID 23 (G): CA 45.625 45.625 45.828 -0.203 RESID 23 (G): H 8.666 8.666 8.362 0.304 RESID 24 (E): N 115.429 115.429 119.688 -4.259 RESID 24 (E): HA 4.320 4.320 4.633 -0.313 RESID 24 (E): CA 56.875 56.875 55.757 1.118 RESID 24 (E): CB 32.969 32.969 31.302 1.667 RESID 24 (E): H 7.852 7.852 7.811 0.041 RESID 25 (C): HA 4.880 4.880 4.726 0.154 RESID 25 (C): C 175.605 175.605 174.857 0.748 RESID 25 (C): CA 56.417 56.417 58.440 -2.022 RESID 25 (C): CB 40.007 40.007 28.783 11.224 RESID 26 (C): N 122.988 122.988 121.047 1.941 RESID 26 (C): HA 4.569 4.569 4.361 0.208 RESID 26 (C): C 172.335 172.335 176.541 -4.206 RESID 26 (C): CA 55.441 55.441 60.124 -4.683 RESID 26 (C): CB 38.977 38.977 28.670 10.307 RESID 26 (C): H 9.987 9.987 8.697 1.290 RESID 27 (Q): N 119.472 119.472 119.916 -0.444 RESID 27 (Q): HA 4.156 4.156 4.069 0.087 RESID 27 (Q): C 178.958 178.958 176.945 2.013 RESID 27 (Q): CA 59.397 59.397 58.225 1.171 RESID 27 (Q): CB 29.134 29.134 29.196 -0.062 RESID 27 (Q): H 8.129 8.129 8.385 -0.256 RESID 28 (K): N 111.211 111.211 114.624 -3.413 RESID 28 (K): HA 5.398 5.398 4.876 0.522 RESID 28 (K): C 174.506 174.506 174.559 -0.053 RESID 28 (K): CA 54.717 54.717 55.682 -0.965 RESID 28 (K): CB 40.222 40.222 37.390 2.832 RESID 28 (K): H 7.945 7.945 7.505 0.440 RESID 29 (Q): N 120.527 120.527 118.793 1.734 RESID 29 (Q): HA 5.273 5.273 5.046 0.227 RESID 29 (Q): C 173.392 173.392 173.741 -0.349 RESID 29 (Q): CA 54.499 54.499 55.023 -0.524 RESID 29 (Q): CB 32.993 32.993 33.683 -0.690 RESID 29 (Q): H 9.096 9.096 9.143 -0.047 RESID 30 (Y): N 130.371 130.371 125.517 4.854 RESID 30 (Y): HA 3.824 3.824 4.289 -0.465 RESID 30 (Y): C 173.213 173.213 173.498 -0.285 RESID 30 (Y): CA 58.018 58.018 56.978 1.040 RESID 30 (Y): CB 35.574 35.574 37.631 -2.057 RESID 30 (Y): H 8.378 8.378 8.302 0.076 RESID 31 (L): N 132.129 132.129 124.776 7.353 RESID 31 (L): HA 3.855 3.855 4.491 -0.636 RESID 31 (L): C 174.716 174.716 176.311 -1.595 RESID 31 (L): CA 52.890 52.890 53.733 -0.843 RESID 31 (L): CB 46.322 46.322 45.092 1.230 RESID 31 (L): H 8.015 8.015 8.442 -0.427 RESID 32 (W): N 126.855 126.855 121.355 5.500 RESID 32 (W): HA 3.674 3.674 4.265 -0.591 RESID 32 (W): C 176.444 176.444 175.885 0.559 RESID 32 (W): CA 57.808 57.808 57.388 0.420 RESID 32 (W): CB 24.551 24.551 27.075 -2.524 RESID 32 (W): H 8.835 8.835 8.698 0.137 RESID 33 (Y): N 109.453 109.453 113.389 -3.936 RESID 33 (Y): HA 3.441 3.441 3.417 0.024 RESID 33 (Y): C 173.802 173.802 175.134 -1.332 RESID 33 (Y): CA 59.804 59.804 58.679 1.125 RESID 33 (Y): CB 35.213 35.213 36.761 -1.548 RESID 33 (Y): H 8.021 8.021 8.010 0.011 RESID 34 (K): N 116.660 116.660 117.865 -1.205 RESID 34 (K): HA 4.415 4.415 4.634 -0.219 RESID 34 (K): C 174.545 174.545 174.027 0.518 RESID 34 (K): CA 55.268 55.268 54.896 0.372 RESID 34 (K): CB 37.142 37.142 35.828 1.314 RESID 34 (K): H 6.799 6.799 6.873 -0.074 RESID 35 (W): N 122.637 122.637 124.061 -1.424 RESID 35 (W): HA 4.565 4.565 5.334 -0.769 RESID 35 (W): C 176.720 176.720 176.899 -0.179 RESID 35 (W): CA 58.264 58.264 57.113 1.151 RESID 35 (W): CB 29.346 29.346 29.760 -0.414 RESID 35 (W): H 8.786 8.786 8.751 0.035 RESID 36 (R): N 125.976 125.976 124.849 1.127 RESID 36 (R): HA 5.133 5.133 5.008 0.125 RESID 36 (R): CA 53.125 53.125 53.145 -0.021 RESID 36 (R): CB 31.094 31.094 31.468 -0.374 RESID 36 (R): H 9.128 9.128 9.020 0.108 RESID 37 (P): HA 5.364 5.364 4.578 0.786 RESID 37 (P): C 175.961 175.961 176.276 -0.315 RESID 37 (P): CA 62.020 62.020 62.506 -0.486 RESID 37 (P): CB 32.149 32.149 32.606 -0.457 RESID 38 (L): N 116.660 116.660 117.865 -1.205 RESID 38 (L): HA 5.613 5.613 5.316 0.297 RESID 38 (L): C 177.828 177.828 175.970 1.858 RESID 38 (L): CA 52.488 52.488 53.544 -1.056 RESID 38 (L): CB 45.969 45.969 46.465 -0.496 RESID 38 (L): H 7.047 7.047 8.412 -1.365 RESID 39 (D): N 117.187 117.187 119.321 -2.134 RESID 39 (D): HA 4.665 4.665 4.846 -0.181 RESID 39 (D): C 173.855 173.855 175.200 -1.345 RESID 39 (D): CA 53.115 53.115 53.804 -0.689 RESID 39 (D): CB 44.870 44.870 43.847 1.023 RESID 39 (D): H 9.136 9.136 8.264 0.872 RESID 40 (C): N 122.812 122.812 124.512 -1.700 RESID 40 (C): HA 4.645 4.645 4.629 0.016 RESID 40 (C): C 173.638 173.638 174.812 -1.174 RESID 40 (C): CA 56.149 56.149 59.831 -3.682 RESID 40 (C): CB 38.887 38.887 25.192 13.695 RESID 40 (C): H 8.704 8.704 8.676 0.028 RESID 41 (R): N 131.953 131.953 126.474 5.479 RESID 41 (R): HA 4.686 4.686 4.669 0.017 RESID 41 (R): C 175.082 175.082 174.960 0.122 RESID 41 (R): CA 54.050 54.050 54.143 -0.093 RESID 41 (R): CB 32.462 32.462 34.092 -1.630 RESID 41 (R): H 8.742 8.742 8.794 -0.052 RESID 42 (C): N 123.340 123.340 121.371 1.969 RESID 42 (C): HA 5.216 5.216 4.768 0.448 RESID 42 (C): C 174.439 174.439 174.650 -0.211 RESID 42 (C): CA 55.531 55.531 57.959 -2.429 RESID 42 (C): CB 44.384 44.384 25.914 18.470 RESID 42 (C): H 8.945 8.945 8.690 0.255 RESID 43 (L): N 125.976 125.976 126.317 -0.341 RESID 43 (L): HA 4.544 4.544 4.880 -0.336 RESID 43 (L): C 176.723 176.723 174.600 2.123 RESID 43 (L): CA 54.458 54.458 53.740 0.717 RESID 43 (L): CB 43.516 43.516 44.461 -0.945 RESID 43 (L): H 8.722 8.722 8.220 0.502 RESID 44 (K): N 122.285 122.285 118.563 3.722 RESID 44 (K): HA 4.521 4.521 4.851 -0.330 RESID 44 (K): C 176.254 176.254 175.415 0.839 RESID 44 (K): CA 56.395 56.395 55.755 0.640 RESID 44 (K): CB 33.171 33.171 34.635 -1.464 RESID 44 (K): H 8.577 8.577 8.194 0.383 RESID 45 (S): N 117.715 117.715 118.227 -0.512 RESID 45 (S): HA 4.562 4.562 4.371 0.191 RESID 45 (S): C 174.264 174.264 174.454 -0.190 RESID 45 (S): CA 57.318 57.318 56.745 0.573 RESID 45 (S): CB 64.221 64.221 62.479 1.742 RESID 45 (S): H 8.254 8.254 8.890 -0.636 RESID 46 (G): N 111.386 111.386 111.819 -0.433 RESID 46 (G): C 174.068 174.068 174.233 -0.165 RESID 46 (G): CA 45.310 45.310 45.813 -0.503 RESID 46 (G): H 8.405 8.405 8.168 0.237 RESID 47 (F): N 120.703 120.703 116.960 3.743 RESID 47 (F): HA 4.364 4.364 4.532 -0.168 RESID 47 (F): C 176.313 176.313 176.045 0.268 RESID 47 (F): CA 58.892 58.892 56.239 2.653 RESID 47 (F): CB 39.249 39.249 40.176 -0.927 RESID 47 (F): H 8.362 8.362 7.332 1.030 RESID 48 (F): N 117.363 117.363 120.152 -2.789 RESID 48 (F): HA 4.670 4.670 4.584 0.086 RESID 48 (F): C 175.325 175.325 176.206 -0.881 RESID 48 (F): CA 57.687 57.687 59.808 -2.121 RESID 48 (F): CB 39.669 39.669 39.652 0.017 RESID 48 (F): H 8.316 8.316 8.716 -0.400 RESID 49 (S): N 114.726 114.726 116.427 -1.701 RESID 49 (S): HA 4.498 4.498 4.747 -0.249 RESID 49 (S): C 174.190 174.190 173.265 0.925 RESID 49 (S): CA 58.441 58.441 57.468 0.973 RESID 49 (S): CB 64.234 64.234 64.046 0.188 RESID 49 (S): H 7.831 7.831 8.017 -0.186 RESID 50 (S): N 117.363 117.363 120.951 -3.588 RESID 50 (S): HA 4.682 4.682 4.588 0.094 RESID 50 (S): C 173.200 173.200 174.337 -1.137 RESID 50 (S): CA 58.394 58.394 58.460 -0.066 RESID 50 (S): CB 64.843 64.843 64.339 0.504 RESID 50 (S): H 8.396 8.396 8.610 -0.214 RESID 51 (K): N 122.812 122.812 126.220 -3.408 RESID 51 (K): HA 4.528 4.528 4.628 -0.100 RESID 51 (K): C 175.239 175.239 175.374 -0.135 RESID 51 (K): CA 55.759 55.759 55.626 0.133 RESID 51 (K): CB 34.450 34.450 35.005 -0.555 RESID 51 (K): H 8.453 8.453 8.488 -0.035 RESID 52 (C): N 124.922 124.922 122.602 2.320 RESID 52 (C): HA 5.525 5.525 5.377 0.148 RESID 52 (C): C 174.345 174.345 174.292 0.053 RESID 52 (C): CA 55.786 55.786 57.889 -2.103 RESID 52 (C): CB 47.500 47.500 26.315 21.185 RESID 52 (C): H 8.828 8.828 8.804 0.024 RESID 53 (V): N 117.187 117.187 118.898 -1.711 RESID 53 (V): HA 5.011 5.011 4.609 0.402 RESID 53 (V): C 176.396 176.396 174.465 1.931 RESID 53 (V): CA 59.190 59.190 58.450 0.740 RESID 53 (V): CB 37.293 37.293 34.125 3.168 RESID 53 (V): H 8.625 8.625 8.622 0.003 RESID 54 (C): N 120.703 120.703 121.489 -0.786 RESID 54 (C): HA 5.012 5.012 4.516 0.496 RESID 54 (C): C 175.637 175.637 174.691 0.946 RESID 54 (C): CA 55.432 55.432 60.704 -5.272 RESID 54 (C): CB 40.268 40.268 25.462 14.806 RESID 54 (C): H 8.072 8.072 8.437 -0.365 RESID 55 (R): N 124.922 124.922 122.448 2.474 RESID 55 (R): HA 4.853 4.853 4.766 0.087 RESID 55 (R): C 174.029 174.029 174.124 -0.095 RESID 55 (R): CA 53.194 53.194 53.681 -0.487 RESID 55 (R): CB 35.049 35.049 34.425 0.625 RESID 55 (R): H 9.378 9.378 8.753 0.625 RESID 56 (D): N 117.011 117.011 120.350 -3.339 RESID 56 (D): HA 5.244 5.244 4.929 0.315 RESID 56 (D): C 175.192 175.192 176.116 -0.924 RESID 56 (D): CA 53.525 53.525 53.929 -0.404 RESID 56 (D): CB 39.655 39.655 41.081 -1.427 RESID 56 (D): H 9.693 9.693 8.710 0.983 N HA C CA CB H RESID 3 (K): 1.912 -0.072 0.871 0.158 0.062 0.372 RESID 4 (D): -0.484 0.002 -0.472 0.094 0.781 -0.103 RESID 5 (G): -1.302 ----- 0.714 0.657 ----- -0.056 RESID 6 (D): -0.448 -0.685 0.020 1.418 -1.806 0.642 RESID 7 (V): -7.456 0.487 1.564 0.326 2.098 -0.153 RESID 8 (E): -1.065 0.080 -0.365 0.023 -0.054 -0.514 RESID 9 (G): 0.001 ----- ----- 0.323 ----- 0.349 RESID 10 (P): ----- -0.052 -0.937 -0.554 0.138 ----- RESID 11 (A): -1.875 0.048 1.190 0.412 -0.743 -0.022 RESID 12 (G): -0.522 ----- 0.011 0.664 ----- 0.291 RESID 13 (C): 1.098 -0.068 -1.409 -2.202 12.753 0.268 RESID 14 (K): -0.736 0.050 -1.353 0.632 1.188 0.343 RESID 15 (K): 1.017 -0.614 -0.866 1.240 -1.078 -0.997 RESID 16 (Y): -3.472 -0.509 -0.172 -1.084 0.263 1.062 RESID 17 (D): 1.262 0.177 0.700 -0.074 0.337 1.416 RESID 18 (V): 5.925 -0.263 1.107 2.406 -4.520 0.575 RESID 19 (E): 1.226 0.546 0.069 0.016 -1.299 -0.169 RESID 20 (C): -1.720 -0.032 -1.010 -2.328 14.910 0.167 RESID 21 (D): -1.816 -0.100 -0.808 -0.658 ----- -0.564 RESID 22 (S): -4.652 -0.045 1.151 1.034 0.705 -0.533 RESID 23 (G): 6.250 ----- 1.121 -0.203 ----- 0.304 RESID 24 (E): -4.259 -0.313 ----- 1.118 1.667 0.041 RESID 25 (C): ----- 0.154 0.748 -2.022 11.224 ----- RESID 26 (C): 1.941 0.208 -4.206 -4.683 10.307 1.290 RESID 27 (Q): -0.444 0.087 2.013 1.171 -0.062 -0.256 RESID 28 (K): -3.413 0.522 -0.053 -0.965 2.832 0.440 RESID 29 (Q): 1.734 0.227 -0.349 -0.524 -0.690 -0.047 RESID 30 (Y): 4.854 -0.465 -0.285 1.040 -2.057 0.076 RESID 31 (L): 7.353 -0.636 -1.595 -0.843 1.230 -0.427 RESID 32 (W): 5.500 -0.591 0.559 0.420 -2.524 0.137 RESID 33 (Y): -3.936 0.024 -1.332 1.125 -1.548 0.011 RESID 34 (K): -1.205 -0.219 0.518 0.372 1.314 -0.074 RESID 35 (W): -1.424 -0.769 -0.179 1.151 -0.414 0.035 RESID 36 (R): 1.127 0.125 ----- -0.021 -0.374 0.108 RESID 37 (P): ----- 0.786 -0.315 -0.486 -0.457 ----- RESID 38 (L): -1.205 0.297 1.858 -1.056 -0.496 -1.365 RESID 39 (D): -2.134 -0.181 -1.345 -0.689 1.023 0.872 RESID 40 (C): -1.700 0.016 -1.174 -3.682 13.695 0.028 RESID 41 (R): 5.479 0.017 0.122 -0.093 -1.630 -0.052 RESID 42 (C): 1.969 0.448 -0.211 -2.429 18.470 0.255 RESID 43 (L): -0.341 -0.336 2.123 0.717 -0.945 0.502 RESID 44 (K): 3.722 -0.330 0.839 0.640 -1.464 0.383 RESID 45 (S): -0.512 0.191 -0.190 0.573 1.742 -0.636 RESID 46 (G): -0.433 ----- -0.165 -0.503 ----- 0.237 RESID 47 (F): 3.743 -0.168 0.268 2.653 -0.927 1.030 RESID 48 (F): -2.789 0.086 -0.881 -2.121 0.017 -0.400 RESID 49 (S): -1.701 -0.249 0.925 0.973 0.188 -0.186 RESID 50 (S): -3.588 0.094 -1.137 -0.066 0.504 -0.214 RESID 51 (K): -3.408 -0.100 -0.135 0.133 -0.555 -0.035 RESID 52 (C): 2.320 0.148 0.053 -2.103 21.185 0.024 RESID 53 (V): -1.711 0.402 1.931 0.740 3.168 0.003 RESID 54 (C): -0.786 0.496 0.946 -5.272 14.806 -0.365 RESID 55 (R): 2.474 0.087 -0.095 -0.487 0.625 0.625 RESID 56 (D): -3.339 0.315 -0.924 -0.404 -1.427 0.983 DATA CS_STAT_INFO N RMS: 3.055 ppm Count: 52 Average Difference: 0.081 +/- 3.084 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 60 Average Difference: -0.050 +/- 0.357 ppm DATA CS_STAT_INFO C RMS: 1.118 ppm Count: 52 Average Difference: 0.012 +/- 1.129 ppm DATA CS_STAT_INFO CA RMS: 1.524 ppm Count: 55 Average Difference: 0.231 +/- 1.520 ppm DATA CS_STAT_INFO CB RMS: 6.227 ppm Count: 49 Average Difference: -2.288 +/- 5.851 ppm DATA CS_STAT_INFO HN RMS: 0.538 ppm Count: 52 Average Difference: -0.116 +/- 0.531 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.746 124.746 123.797 0.949 RESID 2 (A): HA 4.227 4.227 4.432 -0.205 RESID 2 (A): C 176.106 176.106 177.504 -1.398 RESID 2 (A): CA 52.504 52.504 50.913 1.591 RESID 2 (A): CB 19.016 19.016 19.499 -0.483 RESID 2 (A): H 8.421 8.421 8.259 0.162 RESID 3 (K): N 120.527 120.527 118.611 1.916 RESID 3 (K): HA 4.336 4.336 4.697 -0.361 RESID 3 (K): C 175.343 175.343 174.945 0.398 RESID 3 (K): CA 54.848 54.848 54.556 0.292 RESID 3 (K): CB 34.392 34.392 34.284 0.108 RESID 3 (K): H 8.275 8.275 8.368 -0.093 RESID 4 (D): N 120.351 120.351 119.679 0.672 RESID 4 (D): HA 4.377 4.377 4.435 -0.058 RESID 4 (D): C 177.084 177.084 177.759 -0.675 RESID 4 (D): CA 55.908 55.908 55.805 0.103 RESID 4 (D): CB 41.206 41.206 40.789 0.417 RESID 4 (D): H 8.288 8.288 8.343 -0.055 RESID 5 (G): N 113.320 113.320 114.877 -1.557 RESID 5 (G): C 174.205 174.205 173.744 0.461 RESID 5 (G): CA 45.496 45.496 44.844 0.652 RESID 5 (G): H 8.823 8.823 8.888 -0.065 RESID 6 (D): N 121.054 121.054 121.396 -0.342 RESID 6 (D): HA 4.641 4.641 5.149 -0.508 RESID 6 (D): C 175.139 175.139 175.267 -0.128 RESID 6 (D): CA 55.022 55.022 53.639 1.383 RESID 6 (D): CB 41.095 41.095 42.700 -1.605 RESID 6 (D): H 8.291 8.291 7.777 0.514 RESID 7 (V): N 110.156 110.156 117.523 -7.367 RESID 7 (V): HA 5.505 5.505 5.095 0.410 RESID 7 (V): C 175.917 175.917 174.334 1.583 RESID 7 (V): CA 59.486 59.486 59.261 0.225 RESID 7 (V): CB 37.503 37.503 35.446 2.057 RESID 7 (V): H 8.242 8.242 8.443 -0.201 RESID 8 (E): N 119.824 119.824 120.784 -0.960 RESID 8 (E): HA 4.708 4.708 4.676 0.032 RESID 8 (E): C 175.138 175.138 175.849 -0.711 RESID 8 (E): CA 55.018 55.018 55.076 -0.058 RESID 8 (E): CB 32.660 32.660 33.215 -0.555 RESID 8 (E): H 8.428 8.428 8.938 -0.510 RESID 9 (G): N 112.265 112.265 110.306 1.959 RESID 9 (G): CA 44.687 44.687 44.409 0.278 RESID 9 (G): H 8.498 8.498 8.344 0.154 RESID 10 (P): HA 4.453 4.453 4.513 -0.060 RESID 10 (P): C 175.902 175.902 176.784 -0.882 RESID 10 (P): CA 62.256 62.256 62.808 -0.552 RESID 10 (P): CB 32.312 32.312 32.236 0.076 RESID 11 (A): N 123.340 123.340 124.899 -1.559 RESID 11 (A): HA 4.161 4.161 4.119 0.042 RESID 11 (A): C 179.442 179.442 178.238 1.204 RESID 11 (A): CA 53.666 53.666 53.200 0.466 RESID 11 (A): CB 17.902 17.902 18.628 -0.726 RESID 11 (A): H 8.424 8.424 8.428 -0.004 RESID 12 (G): N 111.386 111.386 111.759 -0.373 RESID 12 (G): C 174.908 174.908 174.671 0.237 RESID 12 (G): CA 45.155 45.155 44.494 0.661 RESID 12 (G): H 8.795 8.795 8.529 0.266 RESID 13 (C): N 118.593 118.593 117.686 0.907 RESID 13 (C): HA 4.575 4.575 4.607 -0.032 RESID 13 (C): C 173.390 173.390 174.373 -0.983 RESID 13 (C): CA 55.412 55.412 57.711 -2.299 RESID 13 (C): CB 40.858 40.858 28.675 12.183 RESID 13 (C): H 8.051 8.051 7.642 0.409 RESID 14 (K): N 120.527 120.527 121.612 -1.085 RESID 14 (K): HA 4.413 4.413 4.536 -0.123 RESID 14 (K): C 174.523 174.523 176.017 -1.494 RESID 14 (K): CA 56.695 56.695 55.056 1.639 RESID 14 (K): CB 34.840 34.840 32.454 2.386 RESID 14 (K): H 8.661 8.661 8.479 0.182 RESID 15 (K): N 120.000 120.000 123.938 -3.938 RESID 15 (K): HA 4.045 4.045 4.310 -0.265 RESID 15 (K): C 174.446 174.446 176.379 -1.933 RESID 15 (K): CA 55.806 55.806 56.263 -0.457 RESID 15 (K): CB 34.975 34.975 33.214 1.761 RESID 15 (K): H 7.335 7.335 8.600 -1.265 RESID 16 (Y): N 118.242 118.242 120.269 -2.027 RESID 16 (Y): HA 3.609 3.609 4.155 -0.546 RESID 16 (Y): C 176.146 176.146 176.239 -0.093 RESID 16 (Y): CA 59.985 59.985 61.090 -1.105 RESID 16 (Y): CB 39.182 39.182 38.930 0.252 RESID 16 (Y): H 9.183 9.183 8.202 0.981 RESID 17 (D): N 123.164 123.164 120.909 2.255 RESID 17 (D): HA 4.089 4.089 4.074 0.015 RESID 17 (D): C 174.793 174.793 174.110 0.683 RESID 17 (D): CA 55.382 55.382 55.547 -0.165 RESID 17 (D): CB 39.934 39.934 39.516 0.418 RESID 17 (D): H 9.185 9.185 7.626 1.559 RESID 18 (V): N 121.230 121.230 115.683 5.547 RESID 18 (V): HA 3.969 3.969 4.201 -0.232 RESID 18 (V): C 175.615 175.615 175.377 0.238 RESID 18 (V): CA 62.527 62.527 60.852 1.675 RESID 18 (V): CB 31.705 31.705 35.513 -3.808 RESID 18 (V): H 7.873 7.873 7.554 0.319 RESID 19 (E): N 126.328 126.328 124.169 2.159 RESID 19 (E): HA 4.851 4.851 4.232 0.619 RESID 19 (E): C 175.883 175.883 175.875 0.008 RESID 19 (E): CA 57.427 57.427 57.381 0.046 RESID 19 (E): CB 29.543 29.543 30.676 -1.133 RESID 19 (E): H 8.437 8.437 8.564 -0.127 RESID 20 (C): N 117.715 117.715 117.347 0.368 RESID 20 (C): HA 4.920 4.920 4.854 0.066 RESID 20 (C): C 172.746 172.746 173.358 -0.612 RESID 20 (C): CA 53.849 53.849 56.373 -2.524 RESID 20 (C): CB 45.604 45.604 31.030 14.574 RESID 20 (C): H 8.357 8.357 8.501 -0.144 RESID 21 (D): N 119.297 119.297 121.005 -1.708 RESID 21 (D): HA 4.780 4.780 4.849 -0.069 RESID 21 (D): C 175.903 175.903 176.918 -1.015 RESID 21 (D): CA 53.839 53.839 53.923 -0.084 RESID 21 (D): H 8.077 8.077 8.591 -0.514 RESID 22 (S): N 113.751 113.751 118.343 -4.592 RESID 22 (S): HA 4.066 4.066 4.109 -0.043 RESID 22 (S): C 175.610 175.610 174.595 1.015 RESID 22 (S): CA 59.986 59.986 59.305 0.681 RESID 22 (S): CB 63.377 63.377 62.586 0.791 RESID 22 (S): H 8.477 8.477 8.999 -0.522 RESID 23 (G): N 112.441 112.441 107.006 5.435 RESID 23 (G): C 175.341 175.341 174.034 1.307 RESID 23 (G): CA 45.625 45.625 45.905 -0.280 RESID 23 (G): H 8.666 8.666 8.323 0.343 RESID 24 (E): N 115.429 115.429 119.532 -4.103 RESID 24 (E): HA 4.320 4.320 4.548 -0.228 RESID 24 (E): CA 56.875 56.875 56.196 0.679 RESID 24 (E): CB 32.969 32.969 31.432 1.537 RESID 24 (E): H 7.852 7.852 7.844 0.008 RESID 25 (C): HA 4.880 4.880 4.726 0.154 RESID 25 (C): C 175.605 175.605 175.134 0.471 RESID 25 (C): CA 56.417 56.417 58.500 -2.083 RESID 25 (C): CB 40.007 40.007 28.714 11.293 RESID 26 (C): N 122.988 122.988 121.687 1.301 RESID 26 (C): HA 4.569 4.569 4.334 0.235 RESID 26 (C): C 172.335 172.335 176.449 -4.114 RESID 26 (C): CA 55.441 55.441 60.356 -4.915 RESID 26 (C): CB 38.977 38.977 28.576 10.402 RESID 26 (C): H 9.987 9.987 8.487 1.500 RESID 27 (Q): N 119.472 119.472 120.253 -0.781 RESID 27 (Q): HA 4.156 4.156 4.070 0.086 RESID 27 (Q): C 178.958 178.958 176.999 1.959 RESID 27 (Q): CA 59.397 59.397 58.385 1.012 RESID 27 (Q): CB 29.134 29.134 29.261 -0.127 RESID 27 (Q): H 8.129 8.129 8.414 -0.285 RESID 28 (K): N 111.211 111.211 115.191 -3.980 RESID 28 (K): HA 5.398 5.398 4.753 0.645 RESID 28 (K): C 174.506 174.506 174.605 -0.099 RESID 28 (K): CA 54.717 54.717 55.628 -0.911 RESID 28 (K): CB 40.222 40.222 37.332 2.890 RESID 28 (K): H 7.945 7.945 7.720 0.225 RESID 29 (Q): N 120.527 120.527 119.274 1.253 RESID 29 (Q): HA 5.273 5.273 5.143 0.130 RESID 29 (Q): C 173.392 173.392 173.862 -0.470 RESID 29 (Q): CA 54.499 54.499 55.550 -1.051 RESID 29 (Q): CB 32.993 32.993 33.460 -0.467 RESID 29 (Q): H 9.096 9.096 8.906 0.190 RESID 30 (Y): N 130.371 130.371 126.890 3.481 RESID 30 (Y): HA 3.824 3.824 4.014 -0.190 RESID 30 (Y): C 173.213 173.213 173.296 -0.083 RESID 30 (Y): CA 58.018 58.018 58.025 -0.007 RESID 30 (Y): CB 35.574 35.574 37.774 -2.200 RESID 30 (Y): H 8.378 8.378 8.583 -0.205 RESID 31 (L): N 132.129 132.129 125.161 6.968 RESID 31 (L): HA 3.855 3.855 4.446 -0.591 RESID 31 (L): C 174.716 174.716 176.218 -1.502 RESID 31 (L): CA 52.890 52.890 53.799 -0.909 RESID 31 (L): CB 46.322 46.322 45.375 0.947 RESID 31 (L): H 8.015 8.015 8.367 -0.352 RESID 32 (W): N 126.855 126.855 121.359 5.496 RESID 32 (W): HA 3.674 3.674 3.785 -0.111 RESID 32 (W): C 176.444 176.444 175.501 0.943 RESID 32 (W): CA 57.808 57.808 57.718 0.090 RESID 32 (W): CB 24.551 24.551 27.207 -2.656 RESID 32 (W): H 8.835 8.835 8.375 0.460 RESID 33 (Y): N 109.453 109.453 111.809 -2.356 RESID 33 (Y): HA 3.441 3.441 3.490 -0.049 RESID 33 (Y): C 173.802 173.802 175.225 -1.423 RESID 33 (Y): CA 59.804 59.804 58.090 1.714 RESID 33 (Y): CB 35.213 35.213 35.906 -0.693 RESID 33 (Y): H 8.021 8.021 7.719 0.302 RESID 34 (K): N 116.660 116.660 117.307 -0.647 RESID 34 (K): HA 4.415 4.415 4.546 -0.131 RESID 34 (K): C 174.545 174.545 174.383 0.162 RESID 34 (K): CA 55.268 55.268 54.984 0.284 RESID 34 (K): CB 37.142 37.142 36.602 0.540 RESID 34 (K): H 6.799 6.799 6.916 -0.117 RESID 35 (W): N 122.637 122.637 125.594 -2.957 RESID 35 (W): HA 4.565 4.565 5.130 -0.565 RESID 35 (W): C 176.720 176.720 176.880 -0.160 RESID 35 (W): CA 58.264 58.264 57.735 0.529 RESID 35 (W): CB 29.346 29.346 29.353 -0.007 RESID 35 (W): H 8.786 8.786 8.976 -0.190 RESID 36 (R): N 125.976 125.976 123.880 2.096 RESID 36 (R): HA 5.133 5.133 5.031 0.102 RESID 36 (R): CA 53.125 53.125 53.007 0.118 RESID 36 (R): CB 31.094 31.094 31.345 -0.251 RESID 36 (R): H 9.128 9.128 9.035 0.093 RESID 37 (P): HA 5.364 5.364 4.593 0.771 RESID 37 (P): C 175.961 175.961 176.122 -0.161 RESID 37 (P): CA 62.020 62.020 62.567 -0.547 RESID 37 (P): CB 32.149 32.149 32.766 -0.617 RESID 38 (L): N 116.660 116.660 117.844 -1.184 RESID 38 (L): HA 5.613 5.613 5.003 0.610 RESID 38 (L): C 177.828 177.828 175.782 2.046 RESID 38 (L): CA 52.488 52.488 53.807 -1.319 RESID 38 (L): CB 45.969 45.969 46.291 -0.322 RESID 38 (L): H 7.047 7.047 8.466 -1.419 RESID 39 (D): N 117.187 117.187 119.333 -2.146 RESID 39 (D): HA 4.665 4.665 4.812 -0.147 RESID 39 (D): C 173.855 173.855 175.763 -1.908 RESID 39 (D): CA 53.115 53.115 53.816 -0.701 RESID 39 (D): CB 44.870 44.870 43.335 1.535 RESID 39 (D): H 9.136 9.136 8.351 0.785 RESID 40 (C): N 122.812 122.812 125.041 -2.229 RESID 40 (C): HA 4.645 4.645 4.439 0.206 RESID 40 (C): C 173.638 173.638 174.771 -1.133 RESID 40 (C): CA 56.149 56.149 60.246 -4.097 RESID 40 (C): CB 38.887 38.887 25.204 13.683 RESID 40 (C): H 8.704 8.704 8.691 0.013 RESID 41 (R): N 131.953 131.953 126.832 5.121 RESID 41 (R): HA 4.686 4.686 4.679 0.007 RESID 41 (R): C 175.082 175.082 174.938 0.144 RESID 41 (R): CA 54.050 54.050 54.038 0.012 RESID 41 (R): CB 32.462 32.462 33.943 -1.481 RESID 41 (R): H 8.742 8.742 9.050 -0.308 RESID 42 (C): N 123.340 123.340 122.560 0.780 RESID 42 (C): HA 5.216 5.216 4.676 0.540 RESID 42 (C): C 174.439 174.439 174.643 -0.204 RESID 42 (C): CA 55.531 55.531 58.177 -2.646 RESID 42 (C): CB 44.384 44.384 25.688 18.696 RESID 42 (C): H 8.945 8.945 8.756 0.189 RESID 43 (L): N 125.976 125.976 126.121 -0.145 RESID 43 (L): HA 4.544 4.544 4.857 -0.313 RESID 43 (L): C 176.723 176.723 174.630 2.093 RESID 43 (L): CA 54.458 54.458 53.751 0.708 RESID 43 (L): CB 43.516 43.516 44.550 -1.034 RESID 43 (L): H 8.722 8.722 8.220 0.502 RESID 44 (K): N 122.285 122.285 119.604 2.681 RESID 44 (K): HA 4.521 4.521 4.888 -0.367 RESID 44 (K): C 176.254 176.254 176.071 0.183 RESID 44 (K): CA 56.395 56.395 55.763 0.632 RESID 44 (K): CB 33.171 33.171 34.193 -1.022 RESID 44 (K): H 8.577 8.577 8.290 0.287 RESID 45 (S): N 117.715 117.715 117.159 0.556 RESID 45 (S): HA 4.562 4.562 4.485 0.077 RESID 45 (S): C 174.264 174.264 174.575 -0.311 RESID 45 (S): CA 57.318 57.318 57.644 -0.326 RESID 45 (S): CB 64.221 64.221 62.715 1.506 RESID 45 (S): H 8.254 8.254 8.856 -0.602 RESID 46 (G): N 111.386 111.386 110.388 0.998 RESID 46 (G): C 174.068 174.068 173.919 0.149 RESID 46 (G): CA 45.310 45.310 45.745 -0.435 RESID 46 (G): H 8.405 8.405 8.490 -0.085 RESID 47 (F): N 120.703 120.703 117.310 3.393 RESID 47 (F): HA 4.364 4.364 4.569 -0.205 RESID 47 (F): C 176.313 176.313 175.586 0.727 RESID 47 (F): CA 58.892 58.892 56.235 2.657 RESID 47 (F): CB 39.249 39.249 40.153 -0.904 RESID 47 (F): H 8.362 8.362 7.465 0.897 RESID 48 (F): N 117.363 117.363 119.706 -2.343 RESID 48 (F): HA 4.670 4.670 4.624 0.046 RESID 48 (F): C 175.325 175.325 176.631 -1.306 RESID 48 (F): CA 57.687 57.687 59.180 -1.493 RESID 48 (F): CB 39.669 39.669 39.803 -0.135 RESID 48 (F): H 8.316 8.316 8.528 -0.212 RESID 49 (S): N 114.726 114.726 116.374 -1.648 RESID 49 (S): HA 4.498 4.498 4.706 -0.208 RESID 49 (S): C 174.190 174.190 174.303 -0.113 RESID 49 (S): CA 58.441 58.441 57.308 1.133 RESID 49 (S): CB 64.234 64.234 63.149 1.085 RESID 49 (S): H 7.831 7.831 8.056 -0.225 RESID 50 (S): N 117.363 117.363 122.922 -5.559 RESID 50 (S): HA 4.682 4.682 4.418 0.264 RESID 50 (S): C 173.200 173.200 173.948 -0.748 RESID 50 (S): CA 58.394 58.394 59.436 -1.042 RESID 50 (S): CB 64.843 64.843 63.709 1.134 RESID 50 (S): H 8.396 8.396 8.658 -0.262 RESID 51 (K): N 122.812 122.812 125.704 -2.892 RESID 51 (K): HA 4.528 4.528 4.593 -0.065 RESID 51 (K): C 175.239 175.239 175.079 0.160 RESID 51 (K): CA 55.759 55.759 55.536 0.223 RESID 51 (K): CB 34.450 34.450 35.047 -0.597 RESID 51 (K): H 8.453 8.453 8.496 -0.043 RESID 52 (C): N 124.922 124.922 123.453 1.469 RESID 52 (C): HA 5.525 5.525 5.181 0.344 RESID 52 (C): C 174.345 174.345 174.210 0.135 RESID 52 (C): CA 55.786 55.786 58.040 -2.254 RESID 52 (C): CB 47.500 47.500 26.125 21.375 RESID 52 (C): H 8.828 8.828 8.846 -0.018 RESID 53 (V): N 117.187 117.187 119.037 -1.850 RESID 53 (V): HA 5.011 5.011 4.553 0.458 RESID 53 (V): C 176.396 176.396 174.287 2.109 RESID 53 (V): CA 59.190 59.190 58.529 0.661 RESID 53 (V): CB 37.293 37.293 34.259 3.034 RESID 53 (V): H 8.625 8.625 8.437 0.188 RESID 54 (C): N 120.703 120.703 121.420 -0.717 RESID 54 (C): HA 5.012 5.012 4.548 0.464 RESID 54 (C): C 175.637 175.637 174.563 1.074 RESID 54 (C): CA 55.432 55.432 60.629 -5.197 RESID 54 (C): CB 40.268 40.268 25.402 14.866 RESID 54 (C): H 8.072 8.072 8.062 0.010 RESID 55 (R): N 124.922 124.922 124.196 0.726 RESID 55 (R): HA 4.853 4.853 4.774 0.079 RESID 55 (R): C 174.029 174.029 174.540 -0.511 RESID 55 (R): CA 53.194 53.194 53.617 -0.423 RESID 55 (R): CB 35.049 35.049 34.065 0.984 RESID 55 (R): H 9.378 9.378 8.526 0.852 RESID 56 (D): N 117.011 117.011 122.338 -5.327 RESID 56 (D): HA 5.244 5.244 4.883 0.361 RESID 56 (D): C 175.192 175.192 176.182 -0.990 RESID 56 (D): CA 53.525 53.525 54.250 -0.725 RESID 56 (D): CB 39.655 39.655 40.730 -1.075 RESID 56 (D): H 9.693 9.693 8.832 0.861 N HA C CA CB H RESID 3 (K): 1.916 -0.361 0.398 0.292 0.108 -0.093 RESID 4 (D): 0.672 -0.058 -0.675 0.103 0.417 -0.055 RESID 5 (G): -1.557 ----- 0.461 0.652 ----- -0.065 RESID 6 (D): -0.342 -0.508 -0.128 1.383 -1.605 0.514 RESID 7 (V): -7.367 0.410 1.583 0.225 2.057 -0.201 RESID 8 (E): -0.960 0.032 -0.711 -0.058 -0.555 -0.510 RESID 9 (G): 1.959 ----- ----- 0.278 ----- 0.154 RESID 10 (P): ----- -0.060 -0.882 -0.552 0.076 ----- RESID 11 (A): -1.559 0.042 1.204 0.466 -0.726 -0.004 RESID 12 (G): -0.373 ----- 0.237 0.661 ----- 0.266 RESID 13 (C): 0.907 -0.032 -0.983 -2.299 12.183 0.409 RESID 14 (K): -1.085 -0.123 -1.494 1.639 2.386 0.182 RESID 15 (K): -3.938 -0.265 -1.933 -0.457 1.761 -1.265 RESID 16 (Y): -2.027 -0.546 -0.093 -1.105 0.252 0.981 RESID 17 (D): 2.255 0.015 0.683 -0.165 0.418 1.559 RESID 18 (V): 5.547 -0.232 0.238 1.675 -3.808 0.319 RESID 19 (E): 2.159 0.619 0.008 0.046 -1.133 -0.127 RESID 20 (C): 0.368 0.066 -0.612 -2.524 14.574 -0.144 RESID 21 (D): -1.708 -0.069 -1.015 -0.084 ----- -0.514 RESID 22 (S): -4.592 -0.043 1.015 0.681 0.791 -0.522 RESID 23 (G): 5.435 ----- 1.307 -0.280 ----- 0.343 RESID 24 (E): -4.103 -0.228 ----- 0.679 1.537 0.008 RESID 25 (C): ----- 0.154 0.471 -2.083 11.293 ----- RESID 26 (C): 1.301 0.235 -4.114 -4.915 10.402 1.500 RESID 27 (Q): -0.781 0.086 1.959 1.012 -0.127 -0.285 RESID 28 (K): -3.980 0.645 -0.099 -0.911 2.890 0.225 RESID 29 (Q): 1.253 0.130 -0.470 -1.051 -0.467 0.190 RESID 30 (Y): 3.481 -0.190 -0.083 -0.007 -2.200 -0.205 RESID 31 (L): 6.968 -0.591 -1.502 -0.909 0.947 -0.352 RESID 32 (W): 5.496 -0.111 0.943 0.090 -2.656 0.460 RESID 33 (Y): -2.356 -0.049 -1.423 1.714 -0.693 0.302 RESID 34 (K): -0.647 -0.131 0.162 0.284 0.540 -0.117 RESID 35 (W): -2.957 -0.565 -0.160 0.529 -0.007 -0.190 RESID 36 (R): 2.096 0.102 ----- 0.118 -0.251 0.093 RESID 37 (P): ----- 0.771 -0.161 -0.547 -0.617 ----- RESID 38 (L): -1.184 0.610 2.046 -1.319 -0.322 -1.419 RESID 39 (D): -2.146 -0.147 -1.908 -0.701 1.535 0.785 RESID 40 (C): -2.229 0.206 -1.133 -4.097 13.683 0.013 RESID 41 (R): 5.121 0.007 0.144 0.012 -1.481 -0.308 RESID 42 (C): 0.780 0.540 -0.204 -2.646 18.696 0.189 RESID 43 (L): -0.145 -0.313 2.093 0.708 -1.034 0.502 RESID 44 (K): 2.681 -0.367 0.183 0.632 -1.022 0.287 RESID 45 (S): 0.556 0.077 -0.311 -0.326 1.506 -0.602 RESID 46 (G): 0.998 ----- 0.149 -0.435 ----- -0.085 RESID 47 (F): 3.393 -0.205 0.727 2.657 -0.904 0.897 RESID 48 (F): -2.343 0.046 -1.306 -1.493 -0.135 -0.212 RESID 49 (S): -1.648 -0.208 -0.113 1.133 1.085 -0.225 RESID 50 (S): -5.559 0.264 -0.748 -1.042 1.134 -0.262 RESID 51 (K): -2.892 -0.065 0.160 0.223 -0.597 -0.043 RESID 52 (C): 1.469 0.344 0.135 -2.254 21.375 -0.018 RESID 53 (V): -1.850 0.458 2.109 0.661 3.034 0.188 RESID 54 (C): -0.717 0.464 1.074 -5.197 14.866 0.010 RESID 55 (R): 0.726 0.079 -0.511 -0.423 0.984 0.852 RESID 56 (D): -5.327 0.361 -0.990 -0.725 -1.075 0.861 DATA CS_STAT_INFO N RMS: 3.012 ppm Count: 52 Average Difference: 0.152 +/- 3.038 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 60 Average Difference: -0.077 +/- 0.334 ppm DATA CS_STAT_INFO C RMS: 1.157 ppm Count: 52 Average Difference: 0.109 +/- 1.163 ppm DATA CS_STAT_INFO CA RMS: 1.559 ppm Count: 55 Average Difference: 0.336 +/- 1.537 ppm DATA CS_STAT_INFO CB RMS: 6.217 ppm Count: 49 Average Difference: -2.421 +/- 5.785 ppm DATA CS_STAT_INFO HN RMS: 0.547 ppm Count: 52 Average Difference: -0.085 +/- 0.546 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.746 124.746 125.619 -0.873 RESID 2 (A): HA 4.227 4.227 4.425 -0.198 RESID 2 (A): C 176.106 176.106 176.112 -0.006 RESID 2 (A): CA 52.504 52.504 51.198 1.306 RESID 2 (A): CB 19.016 19.016 20.852 -1.836 RESID 2 (A): H 8.421 8.421 7.780 0.641 RESID 3 (K): N 120.527 120.527 118.265 2.262 RESID 3 (K): HA 4.336 4.336 4.596 -0.260 RESID 3 (K): C 175.343 175.343 175.078 0.265 RESID 3 (K): CA 54.848 54.848 53.760 1.088 RESID 3 (K): CB 34.392 34.392 34.320 0.072 RESID 3 (K): H 8.275 8.275 8.383 -0.108 RESID 4 (D): N 120.351 120.351 119.967 0.384 RESID 4 (D): HA 4.377 4.377 4.448 -0.071 RESID 4 (D): C 177.084 177.084 177.818 -0.734 RESID 4 (D): CA 55.908 55.908 55.547 0.361 RESID 4 (D): CB 41.206 41.206 40.177 1.029 RESID 4 (D): H 8.288 8.288 8.499 -0.211 RESID 5 (G): N 113.320 113.320 114.214 -0.894 RESID 5 (G): C 174.205 174.205 173.781 0.424 RESID 5 (G): CA 45.496 45.496 44.769 0.727 RESID 5 (G): H 8.823 8.823 8.834 -0.011 RESID 6 (D): N 121.054 121.054 121.499 -0.445 RESID 6 (D): HA 4.641 4.641 5.168 -0.527 RESID 6 (D): C 175.139 175.139 175.086 0.053 RESID 6 (D): CA 55.022 55.022 53.587 1.435 RESID 6 (D): CB 41.095 41.095 43.154 -2.059 RESID 6 (D): H 8.291 8.291 7.824 0.467 RESID 7 (V): N 110.156 110.156 118.053 -7.897 RESID 7 (V): HA 5.505 5.505 5.313 0.192 RESID 7 (V): C 175.917 175.917 174.101 1.816 RESID 7 (V): CA 59.486 59.486 59.252 0.234 RESID 7 (V): CB 37.503 37.503 35.890 1.613 RESID 7 (V): H 8.242 8.242 8.420 -0.178 RESID 8 (E): N 119.824 119.824 120.846 -1.022 RESID 8 (E): HA 4.708 4.708 4.591 0.117 RESID 8 (E): C 175.138 175.138 175.375 -0.237 RESID 8 (E): CA 55.018 55.018 54.715 0.303 RESID 8 (E): CB 32.660 32.660 32.764 -0.104 RESID 8 (E): H 8.428 8.428 8.765 -0.337 RESID 9 (G): N 112.265 112.265 111.303 0.962 RESID 9 (G): CA 44.687 44.687 44.490 0.197 RESID 9 (G): H 8.498 8.498 8.203 0.295 RESID 10 (P): HA 4.453 4.453 4.508 -0.055 RESID 10 (P): C 175.902 175.902 176.350 -0.448 RESID 10 (P): CA 62.256 62.256 62.509 -0.253 RESID 10 (P): CB 32.312 32.312 32.245 0.067 RESID 11 (A): N 123.340 123.340 124.175 -0.835 RESID 11 (A): HA 4.161 4.161 4.154 0.007 RESID 11 (A): C 179.442 179.442 178.288 1.154 RESID 11 (A): CA 53.666 53.666 53.191 0.475 RESID 11 (A): CB 17.902 17.902 18.436 -0.534 RESID 11 (A): H 8.424 8.424 8.345 0.079 RESID 12 (G): N 111.386 111.386 111.516 -0.130 RESID 12 (G): C 174.908 174.908 174.650 0.258 RESID 12 (G): CA 45.155 45.155 44.509 0.646 RESID 12 (G): H 8.795 8.795 8.526 0.269 RESID 13 (C): N 118.593 118.593 117.138 1.455 RESID 13 (C): HA 4.575 4.575 4.689 -0.114 RESID 13 (C): C 173.390 173.390 174.365 -0.975 RESID 13 (C): CA 55.412 55.412 57.327 -1.915 RESID 13 (C): CB 40.858 40.858 28.932 11.926 RESID 13 (C): H 8.051 8.051 7.700 0.351 RESID 14 (K): N 120.527 120.527 121.993 -1.466 RESID 14 (K): HA 4.413 4.413 4.477 -0.064 RESID 14 (K): C 174.523 174.523 176.104 -1.581 RESID 14 (K): CA 56.695 56.695 55.041 1.654 RESID 14 (K): CB 34.840 34.840 31.691 3.149 RESID 14 (K): H 8.661 8.661 8.458 0.203 RESID 15 (K): N 120.000 120.000 123.637 -3.637 RESID 15 (K): HA 4.045 4.045 4.325 -0.280 RESID 15 (K): C 174.446 174.446 176.146 -1.700 RESID 15 (K): CA 55.806 55.806 55.655 0.151 RESID 15 (K): CB 34.975 34.975 33.732 1.243 RESID 15 (K): H 7.335 7.335 8.506 -1.171 RESID 16 (Y): N 118.242 118.242 120.966 -2.724 RESID 16 (Y): HA 3.609 3.609 4.104 -0.495 RESID 16 (Y): C 176.146 176.146 175.868 0.278 RESID 16 (Y): CA 59.985 59.985 60.254 -0.269 RESID 16 (Y): CB 39.182 39.182 38.691 0.490 RESID 16 (Y): H 9.183 9.183 7.987 1.196 RESID 17 (D): N 123.164 123.164 122.656 0.508 RESID 17 (D): HA 4.089 4.089 3.899 0.190 RESID 17 (D): C 174.793 174.793 174.108 0.685 RESID 17 (D): CA 55.382 55.382 55.245 0.137 RESID 17 (D): CB 39.934 39.934 38.799 1.135 RESID 17 (D): H 9.185 9.185 8.165 1.020 RESID 18 (V): N 121.230 121.230 115.531 5.699 RESID 18 (V): HA 3.969 3.969 4.187 -0.218 RESID 18 (V): C 175.615 175.615 175.177 0.438 RESID 18 (V): CA 62.527 62.527 60.812 1.715 RESID 18 (V): CB 31.705 31.705 35.713 -4.008 RESID 18 (V): H 7.873 7.873 7.650 0.223 RESID 19 (E): N 126.328 126.328 123.787 2.541 RESID 19 (E): HA 4.851 4.851 4.404 0.447 RESID 19 (E): C 175.883 175.883 175.860 0.023 RESID 19 (E): CA 57.427 57.427 57.654 -0.228 RESID 19 (E): CB 29.543 29.543 30.708 -1.165 RESID 19 (E): H 8.437 8.437 8.541 -0.104 RESID 20 (C): N 117.715 117.715 118.699 -0.984 RESID 20 (C): HA 4.920 4.920 5.021 -0.101 RESID 20 (C): C 172.746 172.746 173.867 -1.121 RESID 20 (C): CA 53.849 53.849 55.515 -1.666 RESID 20 (C): CB 45.604 45.604 30.934 14.670 RESID 20 (C): H 8.357 8.357 8.562 -0.205 RESID 21 (D): N 119.297 119.297 119.929 -0.632 RESID 21 (D): HA 4.780 4.780 4.870 -0.090 RESID 21 (D): C 175.903 175.903 176.719 -0.816 RESID 21 (D): CA 53.839 53.839 53.418 0.421 RESID 21 (D): H 8.077 8.077 8.647 -0.570 RESID 22 (S): N 113.751 113.751 116.261 -2.510 RESID 22 (S): HA 4.066 4.066 4.109 -0.043 RESID 22 (S): C 175.610 175.610 174.727 0.883 RESID 22 (S): CA 59.986 59.986 58.701 1.285 RESID 22 (S): CB 63.377 63.377 62.387 0.990 RESID 22 (S): H 8.477 8.477 8.890 -0.413 RESID 23 (G): N 112.441 112.441 106.328 6.113 RESID 23 (G): C 175.341 175.341 173.956 1.385 RESID 23 (G): CA 45.625 45.625 45.678 -0.053 RESID 23 (G): H 8.666 8.666 8.519 0.147 RESID 24 (E): N 115.429 115.429 119.344 -3.915 RESID 24 (E): HA 4.320 4.320 4.557 -0.237 RESID 24 (E): CA 56.875 56.875 55.747 1.128 RESID 24 (E): CB 32.969 32.969 31.444 1.525 RESID 24 (E): H 7.852 7.852 7.670 0.182 RESID 25 (C): HA 4.880 4.880 4.739 0.141 RESID 25 (C): C 175.605 175.605 175.012 0.593 RESID 25 (C): CA 56.417 56.417 58.534 -2.117 RESID 25 (C): CB 40.007 40.007 28.570 11.437 RESID 26 (C): N 122.988 122.988 121.980 1.008 RESID 26 (C): HA 4.569 4.569 4.326 0.243 RESID 26 (C): C 172.335 172.335 176.207 -3.872 RESID 26 (C): CA 55.441 55.441 59.990 -4.549 RESID 26 (C): CB 38.977 38.977 28.682 10.295 RESID 26 (C): H 9.987 9.987 8.658 1.329 RESID 27 (Q): N 119.472 119.472 120.199 -0.727 RESID 27 (Q): HA 4.156 4.156 4.041 0.115 RESID 27 (Q): C 178.958 178.958 176.873 2.085 RESID 27 (Q): CA 59.397 59.397 58.684 0.714 RESID 27 (Q): CB 29.134 29.134 29.489 -0.355 RESID 27 (Q): H 8.129 8.129 8.269 -0.140 RESID 28 (K): N 111.211 111.211 114.135 -2.924 RESID 28 (K): HA 5.398 5.398 4.926 0.472 RESID 28 (K): C 174.506 174.506 174.445 0.061 RESID 28 (K): CA 54.717 54.717 55.535 -0.818 RESID 28 (K): CB 40.222 40.222 37.095 3.127 RESID 28 (K): H 7.945 7.945 7.426 0.519 RESID 29 (Q): N 120.527 120.527 119.040 1.487 RESID 29 (Q): HA 5.273 5.273 5.398 -0.125 RESID 29 (Q): C 173.392 173.392 173.966 -0.574 RESID 29 (Q): CA 54.499 54.499 54.887 -0.388 RESID 29 (Q): CB 32.993 32.993 33.781 -0.788 RESID 29 (Q): H 9.096 9.096 9.203 -0.107 RESID 30 (Y): N 130.371 130.371 125.867 4.504 RESID 30 (Y): HA 3.824 3.824 4.464 -0.640 RESID 30 (Y): C 173.213 173.213 173.503 -0.290 RESID 30 (Y): CA 58.018 58.018 56.805 1.213 RESID 30 (Y): CB 35.574 35.574 37.741 -2.167 RESID 30 (Y): H 8.378 8.378 8.968 -0.590 RESID 31 (L): N 132.129 132.129 125.546 6.583 RESID 31 (L): HA 3.855 3.855 4.390 -0.535 RESID 31 (L): C 174.716 174.716 176.190 -1.474 RESID 31 (L): CA 52.890 52.890 53.610 -0.720 RESID 31 (L): CB 46.322 46.322 45.033 1.289 RESID 31 (L): H 8.015 8.015 8.453 -0.438 RESID 32 (W): N 126.855 126.855 123.341 3.514 RESID 32 (W): HA 3.674 3.674 3.750 -0.076 RESID 32 (W): C 176.444 176.444 175.076 1.368 RESID 32 (W): CA 57.808 57.808 57.856 -0.049 RESID 32 (W): CB 24.551 24.551 28.038 -3.487 RESID 32 (W): H 8.835 8.835 8.396 0.439 RESID 33 (Y): N 109.453 109.453 112.260 -2.807 RESID 33 (Y): HA 3.441 3.441 3.355 0.086 RESID 33 (Y): C 173.802 173.802 174.742 -0.940 RESID 33 (Y): CA 59.804 59.804 58.260 1.544 RESID 33 (Y): CB 35.213 35.213 35.926 -0.713 RESID 33 (Y): H 8.021 8.021 7.683 0.338 RESID 34 (K): N 116.660 116.660 117.655 -0.995 RESID 34 (K): HA 4.415 4.415 4.601 -0.186 RESID 34 (K): C 174.545 174.545 174.030 0.515 RESID 34 (K): CA 55.268 55.268 54.685 0.583 RESID 34 (K): CB 37.142 37.142 35.906 1.236 RESID 34 (K): H 6.799 6.799 6.766 0.033 RESID 35 (W): N 122.637 122.637 123.793 -1.156 RESID 35 (W): HA 4.565 4.565 5.282 -0.717 RESID 35 (W): C 176.720 176.720 176.849 -0.129 RESID 35 (W): CA 58.264 58.264 57.065 1.199 RESID 35 (W): CB 29.346 29.346 29.727 -0.381 RESID 35 (W): H 8.786 8.786 8.723 0.063 RESID 36 (R): N 125.976 125.976 124.608 1.368 RESID 36 (R): HA 5.133 5.133 5.034 0.099 RESID 36 (R): CA 53.125 53.125 53.148 -0.023 RESID 36 (R): CB 31.094 31.094 31.560 -0.466 RESID 36 (R): H 9.128 9.128 9.146 -0.018 RESID 37 (P): HA 5.364 5.364 4.587 0.777 RESID 37 (P): C 175.961 175.961 176.170 -0.209 RESID 37 (P): CA 62.020 62.020 62.531 -0.511 RESID 37 (P): CB 32.149 32.149 32.656 -0.507 RESID 38 (L): N 116.660 116.660 118.108 -1.448 RESID 38 (L): HA 5.613 5.613 5.019 0.595 RESID 38 (L): C 177.828 177.828 175.801 2.027 RESID 38 (L): CA 52.488 52.488 53.736 -1.248 RESID 38 (L): CB 45.969 45.969 46.083 -0.114 RESID 38 (L): H 7.047 7.047 8.440 -1.393 RESID 39 (D): N 117.187 117.187 120.273 -3.086 RESID 39 (D): HA 4.665 4.665 4.854 -0.189 RESID 39 (D): C 173.855 173.855 174.464 -0.609 RESID 39 (D): CA 53.115 53.115 53.299 -0.184 RESID 39 (D): CB 44.870 44.870 44.792 0.078 RESID 39 (D): H 9.136 9.136 8.453 0.683 RESID 40 (C): N 122.812 122.812 122.798 0.014 RESID 40 (C): HA 4.645 4.645 5.077 -0.432 RESID 40 (C): C 173.638 173.638 174.807 -1.169 RESID 40 (C): CA 56.149 56.149 59.057 -2.908 RESID 40 (C): CB 38.887 38.887 25.405 13.482 RESID 40 (C): H 8.704 8.704 8.966 -0.262 RESID 41 (R): N 131.953 131.953 125.617 6.336 RESID 41 (R): HA 4.686 4.686 4.729 -0.043 RESID 41 (R): C 175.082 175.082 174.962 0.120 RESID 41 (R): CA 54.050 54.050 53.544 0.506 RESID 41 (R): CB 32.462 32.462 33.538 -1.076 RESID 41 (R): H 8.742 8.742 9.099 -0.357 RESID 42 (C): N 123.340 123.340 121.570 1.770 RESID 42 (C): HA 5.216 5.216 5.109 0.107 RESID 42 (C): C 174.439 174.439 174.612 -0.173 RESID 42 (C): CA 55.531 55.531 58.003 -2.472 RESID 42 (C): CB 44.384 44.384 26.548 17.836 RESID 42 (C): H 8.945 8.945 8.726 0.219 RESID 43 (L): N 125.976 125.976 123.900 2.076 RESID 43 (L): HA 4.544 4.544 5.078 -0.534 RESID 43 (L): C 176.723 176.723 174.473 2.250 RESID 43 (L): CA 54.458 54.458 53.796 0.662 RESID 43 (L): CB 43.516 43.516 44.872 -1.356 RESID 43 (L): H 8.722 8.722 8.408 0.314 RESID 44 (K): N 122.285 122.285 118.812 3.473 RESID 44 (K): HA 4.521 4.521 4.631 -0.110 RESID 44 (K): C 176.254 176.254 175.855 0.399 RESID 44 (K): CA 56.395 56.395 55.736 0.659 RESID 44 (K): CB 33.171 33.171 34.557 -1.386 RESID 44 (K): H 8.577 8.577 8.190 0.387 RESID 45 (S): N 117.715 117.715 118.129 -0.414 RESID 45 (S): HA 4.562 4.562 4.627 -0.065 RESID 45 (S): C 174.264 174.264 174.702 -0.438 RESID 45 (S): CA 57.318 57.318 58.249 -0.931 RESID 45 (S): CB 64.221 64.221 62.958 1.263 RESID 45 (S): H 8.254 8.254 8.865 -0.611 RESID 46 (G): N 111.386 111.386 110.828 0.558 RESID 46 (G): C 174.068 174.068 173.676 0.392 RESID 46 (G): CA 45.310 45.310 46.034 -0.724 RESID 46 (G): H 8.405 8.405 8.528 -0.123 RESID 47 (F): N 120.703 120.703 117.540 3.163 RESID 47 (F): HA 4.364 4.364 4.248 0.116 RESID 47 (F): C 176.313 176.313 176.281 0.032 RESID 47 (F): CA 58.892 58.892 56.871 2.021 RESID 47 (F): CB 39.249 39.249 40.844 -1.595 RESID 47 (F): H 8.362 8.362 7.643 0.719 RESID 48 (F): N 117.363 117.363 120.322 -2.959 RESID 48 (F): HA 4.670 4.670 4.375 0.295 RESID 48 (F): C 175.325 175.325 175.987 -0.662 RESID 48 (F): CA 57.687 57.687 59.937 -2.250 RESID 48 (F): CB 39.669 39.669 39.101 0.568 RESID 48 (F): H 8.316 8.316 8.379 -0.063 RESID 49 (S): N 114.726 114.726 111.747 2.979 RESID 49 (S): HA 4.498 4.498 4.734 -0.236 RESID 49 (S): C 174.190 174.190 172.832 1.358 RESID 49 (S): CA 58.441 58.441 57.564 0.877 RESID 49 (S): CB 64.234 64.234 65.855 -1.621 RESID 49 (S): H 7.831 7.831 7.740 0.091 RESID 50 (S): N 117.363 117.363 115.549 1.814 RESID 50 (S): HA 4.682 4.682 4.621 0.061 RESID 50 (S): C 173.200 173.200 173.438 -0.238 RESID 50 (S): CA 58.394 58.394 57.557 0.837 RESID 50 (S): CB 64.843 64.843 65.335 -0.492 RESID 50 (S): H 8.396 8.396 8.363 0.033 RESID 51 (K): N 122.812 122.812 125.456 -2.644 RESID 51 (K): HA 4.528 4.528 4.572 -0.044 RESID 51 (K): C 175.239 175.239 175.139 0.100 RESID 51 (K): CA 55.759 55.759 55.436 0.323 RESID 51 (K): CB 34.450 34.450 34.610 -0.160 RESID 51 (K): H 8.453 8.453 8.352 0.101 RESID 52 (C): N 124.922 124.922 122.716 2.206 RESID 52 (C): HA 5.525 5.525 5.462 0.063 RESID 52 (C): C 174.345 174.345 174.700 -0.355 RESID 52 (C): CA 55.786 55.786 57.825 -2.039 RESID 52 (C): CB 47.500 47.500 26.372 21.128 RESID 52 (C): H 8.828 8.828 8.874 -0.046 RESID 53 (V): N 117.187 117.187 117.376 -0.189 RESID 53 (V): HA 5.011 5.011 4.881 0.130 RESID 53 (V): C 176.396 176.396 174.327 2.069 RESID 53 (V): CA 59.190 59.190 58.840 0.350 RESID 53 (V): CB 37.293 37.293 34.976 2.317 RESID 53 (V): H 8.625 8.625 8.714 -0.089 RESID 54 (C): N 120.703 120.703 119.365 1.338 RESID 54 (C): HA 5.012 5.012 4.939 0.073 RESID 54 (C): C 175.637 175.637 174.830 0.807 RESID 54 (C): CA 55.432 55.432 59.472 -4.040 RESID 54 (C): CB 40.268 40.268 26.093 14.175 RESID 54 (C): H 8.072 8.072 8.346 -0.274 RESID 55 (R): N 124.922 124.922 123.475 1.447 RESID 55 (R): HA 4.853 4.853 4.965 -0.112 RESID 55 (R): C 174.029 174.029 174.342 -0.313 RESID 55 (R): CA 53.194 53.194 54.078 -0.884 RESID 55 (R): CB 35.049 35.049 34.582 0.467 RESID 55 (R): H 9.378 9.378 9.027 0.351 RESID 56 (D): N 117.011 117.011 121.976 -4.965 RESID 56 (D): HA 5.244 5.244 4.735 0.509 RESID 56 (D): C 175.192 175.192 175.351 -0.159 RESID 56 (D): CA 53.525 53.525 54.050 -0.525 RESID 56 (D): CB 39.655 39.655 40.999 -1.344 RESID 56 (D): H 9.693 9.693 8.633 1.060 N HA C CA CB H RESID 3 (K): 2.262 -0.260 0.265 1.088 0.072 -0.108 RESID 4 (D): 0.384 -0.071 -0.734 0.361 1.029 -0.211 RESID 5 (G): -0.894 ----- 0.424 0.727 ----- -0.011 RESID 6 (D): -0.445 -0.527 0.053 1.435 -2.059 0.467 RESID 7 (V): -7.897 0.192 1.816 0.234 1.613 -0.178 RESID 8 (E): -1.022 0.117 -0.237 0.303 -0.104 -0.337 RESID 9 (G): 0.962 ----- ----- 0.197 ----- 0.295 RESID 10 (P): ----- -0.055 -0.448 -0.253 0.067 ----- RESID 11 (A): -0.835 0.007 1.154 0.475 -0.534 0.079 RESID 12 (G): -0.130 ----- 0.258 0.646 ----- 0.269 RESID 13 (C): 1.455 -0.114 -0.975 -1.915 11.926 0.351 RESID 14 (K): -1.466 -0.064 -1.581 1.654 3.149 0.203 RESID 15 (K): -3.637 -0.280 -1.700 0.151 1.243 -1.171 RESID 16 (Y): -2.724 -0.495 0.278 -0.269 0.490 1.196 RESID 17 (D): 0.508 0.190 0.685 0.137 1.135 1.020 RESID 18 (V): 5.699 -0.218 0.438 1.715 -4.008 0.223 RESID 19 (E): 2.541 0.447 0.023 -0.228 -1.165 -0.104 RESID 20 (C): -0.984 -0.101 -1.121 -1.666 14.670 -0.205 RESID 21 (D): -0.632 -0.090 -0.816 0.421 ----- -0.570 RESID 22 (S): -2.510 -0.043 0.883 1.285 0.990 -0.413 RESID 23 (G): 6.113 ----- 1.385 -0.053 ----- 0.147 RESID 24 (E): -3.915 -0.237 ----- 1.128 1.525 0.182 RESID 25 (C): ----- 0.141 0.593 -2.117 11.437 ----- RESID 26 (C): 1.008 0.243 -3.872 -4.549 10.295 1.329 RESID 27 (Q): -0.727 0.115 2.085 0.714 -0.355 -0.140 RESID 28 (K): -2.924 0.472 0.061 -0.818 3.127 0.519 RESID 29 (Q): 1.487 -0.125 -0.574 -0.388 -0.788 -0.107 RESID 30 (Y): 4.504 -0.640 -0.290 1.213 -2.167 -0.590 RESID 31 (L): 6.583 -0.535 -1.474 -0.720 1.289 -0.438 RESID 32 (W): 3.514 -0.076 1.368 -0.049 -3.487 0.439 RESID 33 (Y): -2.807 0.086 -0.940 1.544 -0.713 0.338 RESID 34 (K): -0.995 -0.186 0.515 0.583 1.236 0.033 RESID 35 (W): -1.156 -0.717 -0.129 1.199 -0.381 0.063 RESID 36 (R): 1.368 0.099 ----- -0.023 -0.466 -0.018 RESID 37 (P): ----- 0.777 -0.209 -0.511 -0.507 ----- RESID 38 (L): -1.448 0.595 2.027 -1.248 -0.114 -1.393 RESID 39 (D): -3.086 -0.189 -0.609 -0.184 0.078 0.683 RESID 40 (C): 0.014 -0.432 -1.169 -2.908 13.482 -0.262 RESID 41 (R): 6.336 -0.043 0.120 0.506 -1.076 -0.357 RESID 42 (C): 1.770 0.107 -0.173 -2.472 17.836 0.219 RESID 43 (L): 2.076 -0.534 2.250 0.662 -1.356 0.314 RESID 44 (K): 3.473 -0.110 0.399 0.659 -1.386 0.387 RESID 45 (S): -0.414 -0.065 -0.438 -0.931 1.263 -0.611 RESID 46 (G): 0.558 ----- 0.392 -0.724 ----- -0.123 RESID 47 (F): 3.163 0.116 0.032 2.021 -1.595 0.719 RESID 48 (F): -2.959 0.295 -0.662 -2.250 0.568 -0.063 RESID 49 (S): 2.979 -0.236 1.358 0.877 -1.621 0.091 RESID 50 (S): 1.814 0.061 -0.238 0.837 -0.492 0.033 RESID 51 (K): -2.644 -0.044 0.100 0.323 -0.160 0.101 RESID 52 (C): 2.206 0.063 -0.355 -2.039 21.128 -0.046 RESID 53 (V): -0.189 0.130 2.069 0.350 2.317 -0.089 RESID 54 (C): 1.338 0.073 0.807 -4.040 14.175 -0.274 RESID 55 (R): 1.447 -0.112 -0.313 -0.884 0.467 0.351 RESID 56 (D): -4.965 0.509 -0.159 -0.525 -1.344 1.060 DATA CS_STAT_INFO N RMS: 2.909 ppm Count: 52 Average Difference: -0.255 +/- 2.926 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 60 Average Difference: -0.021 +/- 0.326 ppm DATA CS_STAT_INFO C RMS: 1.090 ppm Count: 52 Average Difference: -0.050 +/- 1.100 ppm DATA CS_STAT_INFO CA RMS: 1.387 ppm Count: 55 Average Difference: 0.127 +/- 1.394 ppm DATA CS_STAT_INFO CB RMS: 6.125 ppm Count: 49 Average Difference: -2.222 +/- 5.766 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 52 Average Difference: -0.076 +/- 0.513 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.746 124.746 125.631 -0.885 RESID 2 (A): HA 4.227 4.227 4.172 0.055 RESID 2 (A): C 176.106 176.106 176.240 -0.134 RESID 2 (A): CA 52.504 52.504 52.112 0.392 RESID 2 (A): CB 19.016 19.016 19.413 -0.397 RESID 2 (A): H 8.421 8.421 7.937 0.484 RESID 3 (K): N 120.527 120.527 119.440 1.087 RESID 3 (K): HA 4.336 4.336 4.596 -0.260 RESID 3 (K): C 175.343 175.343 175.674 -0.331 RESID 3 (K): CA 54.848 54.848 55.014 -0.166 RESID 3 (K): CB 34.392 34.392 34.804 -0.412 RESID 3 (K): H 8.275 8.275 8.385 -0.110 RESID 4 (D): N 120.351 120.351 120.305 0.046 RESID 4 (D): HA 4.377 4.377 4.407 -0.030 RESID 4 (D): C 177.084 177.084 177.687 -0.603 RESID 4 (D): CA 55.908 55.908 56.101 -0.193 RESID 4 (D): CB 41.206 41.206 40.414 0.792 RESID 4 (D): H 8.288 8.288 8.581 -0.293 RESID 5 (G): N 113.320 113.320 114.482 -1.162 RESID 5 (G): C 174.205 174.205 173.953 0.252 RESID 5 (G): CA 45.496 45.496 44.754 0.742 RESID 5 (G): H 8.823 8.823 8.945 -0.122 RESID 6 (D): N 121.054 121.054 121.511 -0.457 RESID 6 (D): HA 4.641 4.641 5.103 -0.462 RESID 6 (D): C 175.139 175.139 175.222 -0.083 RESID 6 (D): CA 55.022 55.022 54.152 0.870 RESID 6 (D): CB 41.095 41.095 42.610 -1.515 RESID 6 (D): H 8.291 8.291 7.863 0.428 RESID 7 (V): N 110.156 110.156 117.387 -7.231 RESID 7 (V): HA 5.505 5.505 5.338 0.167 RESID 7 (V): C 175.917 175.917 174.138 1.779 RESID 7 (V): CA 59.486 59.486 58.671 0.815 RESID 7 (V): CB 37.503 37.503 35.843 1.659 RESID 7 (V): H 8.242 8.242 8.283 -0.041 RESID 8 (E): N 119.824 119.824 121.447 -1.623 RESID 8 (E): HA 4.708 4.708 4.598 0.110 RESID 8 (E): C 175.138 175.138 175.626 -0.488 RESID 8 (E): CA 55.018 55.018 54.800 0.218 RESID 8 (E): CB 32.660 32.660 32.438 0.222 RESID 8 (E): H 8.428 8.428 8.808 -0.380 RESID 9 (G): N 112.265 112.265 111.620 0.645 RESID 9 (G): CA 44.687 44.687 44.355 0.332 RESID 9 (G): H 8.498 8.498 8.085 0.413 RESID 10 (P): HA 4.453 4.453 4.503 -0.050 RESID 10 (P): C 175.902 175.902 176.808 -0.906 RESID 10 (P): CA 62.256 62.256 62.808 -0.552 RESID 10 (P): CB 32.312 32.312 32.189 0.123 RESID 11 (A): N 123.340 123.340 125.152 -1.812 RESID 11 (A): HA 4.161 4.161 4.115 0.046 RESID 11 (A): C 179.442 179.442 178.251 1.191 RESID 11 (A): CA 53.666 53.666 53.228 0.438 RESID 11 (A): CB 17.902 17.902 18.636 -0.734 RESID 11 (A): H 8.424 8.424 8.436 -0.012 RESID 12 (G): N 111.386 111.386 112.248 -0.862 RESID 12 (G): C 174.908 174.908 175.008 -0.100 RESID 12 (G): CA 45.155 45.155 44.493 0.662 RESID 12 (G): H 8.795 8.795 8.671 0.124 RESID 13 (C): N 118.593 118.593 118.328 0.265 RESID 13 (C): HA 4.575 4.575 4.546 0.029 RESID 13 (C): C 173.390 173.390 174.505 -1.115 RESID 13 (C): CA 55.412 55.412 57.618 -2.206 RESID 13 (C): CB 40.858 40.858 28.520 12.338 RESID 13 (C): H 8.051 8.051 7.759 0.292 RESID 14 (K): N 120.527 120.527 120.843 -0.316 RESID 14 (K): HA 4.413 4.413 4.400 0.013 RESID 14 (K): C 174.523 174.523 175.618 -1.095 RESID 14 (K): CA 56.695 56.695 56.451 0.244 RESID 14 (K): CB 34.840 34.840 33.538 1.302 RESID 14 (K): H 8.661 8.661 8.323 0.338 RESID 15 (K): N 120.000 120.000 119.250 0.750 RESID 15 (K): HA 4.045 4.045 4.536 -0.491 RESID 15 (K): C 174.446 174.446 174.816 -0.370 RESID 15 (K): CA 55.806 55.806 54.574 1.232 RESID 15 (K): CB 34.975 34.975 36.153 -1.178 RESID 15 (K): H 7.335 7.335 8.290 -0.955 RESID 16 (Y): N 118.242 118.242 121.284 -3.042 RESID 16 (Y): HA 3.609 3.609 4.144 -0.535 RESID 16 (Y): C 176.146 176.146 176.126 0.020 RESID 16 (Y): CA 59.985 59.985 60.583 -0.598 RESID 16 (Y): CB 39.182 39.182 38.606 0.576 RESID 16 (Y): H 9.183 9.183 8.105 1.078 RESID 17 (D): N 123.164 123.164 122.480 0.684 RESID 17 (D): HA 4.089 4.089 4.000 0.089 RESID 17 (D): C 174.793 174.793 174.161 0.632 RESID 17 (D): CA 55.382 55.382 55.355 0.028 RESID 17 (D): CB 39.934 39.934 39.036 0.898 RESID 17 (D): H 9.185 9.185 8.121 1.063 RESID 18 (V): N 121.230 121.230 116.373 4.857 RESID 18 (V): HA 3.969 3.969 4.159 -0.190 RESID 18 (V): C 175.615 175.615 175.164 0.451 RESID 18 (V): CA 62.527 62.527 60.989 1.538 RESID 18 (V): CB 31.705 31.705 35.629 -3.924 RESID 18 (V): H 7.873 7.873 7.637 0.236 RESID 19 (E): N 126.328 126.328 125.514 0.814 RESID 19 (E): HA 4.851 4.851 4.348 0.503 RESID 19 (E): C 175.883 175.883 175.868 0.015 RESID 19 (E): CA 57.427 57.427 57.758 -0.331 RESID 19 (E): CB 29.543 29.543 30.622 -1.079 RESID 19 (E): H 8.437 8.437 8.635 -0.198 RESID 20 (C): N 117.715 117.715 119.672 -1.957 RESID 20 (C): HA 4.920 4.920 4.956 -0.036 RESID 20 (C): C 172.746 172.746 173.697 -0.951 RESID 20 (C): CA 53.849 53.849 55.971 -2.122 RESID 20 (C): CB 45.604 45.604 30.910 14.694 RESID 20 (C): H 8.357 8.357 8.579 -0.222 RESID 21 (D): N 119.297 119.297 120.677 -1.380 RESID 21 (D): HA 4.780 4.780 4.740 0.040 RESID 21 (D): C 175.903 175.903 176.930 -1.027 RESID 21 (D): CA 53.839 53.839 53.833 0.007 RESID 21 (D): H 8.077 8.077 8.579 -0.502 RESID 22 (S): N 113.751 113.751 116.845 -3.094 RESID 22 (S): HA 4.066 4.066 4.092 -0.026 RESID 22 (S): C 175.610 175.610 175.077 0.533 RESID 22 (S): CA 59.986 59.986 58.602 1.384 RESID 22 (S): CB 63.377 63.377 62.233 1.144 RESID 22 (S): H 8.477 8.477 8.860 -0.383 RESID 23 (G): N 112.441 112.441 107.962 4.479 RESID 23 (G): C 175.341 175.341 174.161 1.180 RESID 23 (G): CA 45.625 45.625 45.811 -0.186 RESID 23 (G): H 8.666 8.666 8.421 0.245 RESID 24 (E): N 115.429 115.429 119.362 -3.933 RESID 24 (E): HA 4.320 4.320 4.576 -0.256 RESID 24 (E): CA 56.875 56.875 55.992 0.883 RESID 24 (E): CB 32.969 32.969 31.987 0.982 RESID 24 (E): H 7.852 7.852 7.893 -0.041 RESID 25 (C): HA 4.880 4.880 4.790 0.090 RESID 25 (C): C 175.605 175.605 175.328 0.277 RESID 25 (C): CA 56.417 56.417 58.395 -1.978 RESID 25 (C): CB 40.007 40.007 28.660 11.347 RESID 26 (C): N 122.988 122.988 121.024 1.964 RESID 26 (C): HA 4.569 4.569 4.364 0.205 RESID 26 (C): C 172.335 172.335 176.568 -4.233 RESID 26 (C): CA 55.441 55.441 60.052 -4.611 RESID 26 (C): CB 38.977 38.977 28.694 10.283 RESID 26 (C): H 9.987 9.987 8.697 1.290 RESID 27 (Q): N 119.472 119.472 119.823 -0.351 RESID 27 (Q): HA 4.156 4.156 4.072 0.084 RESID 27 (Q): C 178.958 178.958 176.909 2.049 RESID 27 (Q): CA 59.397 59.397 58.260 1.137 RESID 27 (Q): CB 29.134 29.134 29.230 -0.095 RESID 27 (Q): H 8.129 8.129 8.294 -0.165 RESID 28 (K): N 111.211 111.211 114.642 -3.431 RESID 28 (K): HA 5.398 5.398 4.912 0.486 RESID 28 (K): C 174.506 174.506 174.653 -0.147 RESID 28 (K): CA 54.717 54.717 55.650 -0.933 RESID 28 (K): CB 40.222 40.222 37.326 2.896 RESID 28 (K): H 7.945 7.945 7.448 0.497 RESID 29 (Q): N 120.527 120.527 119.020 1.507 RESID 29 (Q): HA 5.273 5.273 5.376 -0.103 RESID 29 (Q): C 173.392 173.392 173.990 -0.598 RESID 29 (Q): CA 54.499 54.499 54.736 -0.237 RESID 29 (Q): CB 32.993 32.993 33.798 -0.805 RESID 29 (Q): H 9.096 9.096 9.214 -0.118 RESID 30 (Y): N 130.371 130.371 125.519 4.852 RESID 30 (Y): HA 3.824 3.824 4.614 -0.790 RESID 30 (Y): C 173.213 173.213 173.662 -0.449 RESID 30 (Y): CA 58.018 58.018 56.466 1.552 RESID 30 (Y): CB 35.574 35.574 37.608 -2.034 RESID 30 (Y): H 8.378 8.378 8.843 -0.465 RESID 31 (L): N 132.129 132.129 124.425 7.704 RESID 31 (L): HA 3.855 3.855 4.430 -0.575 RESID 31 (L): C 174.716 174.716 176.034 -1.318 RESID 31 (L): CA 52.890 52.890 53.668 -0.778 RESID 31 (L): CB 46.322 46.322 45.021 1.301 RESID 31 (L): H 8.015 8.015 8.210 -0.195 RESID 32 (W): N 126.855 126.855 119.800 7.055 RESID 32 (W): HA 3.674 3.674 3.835 -0.161 RESID 32 (W): C 176.444 176.444 175.589 0.855 RESID 32 (W): CA 57.808 57.808 57.682 0.126 RESID 32 (W): CB 24.551 24.551 27.138 -2.587 RESID 32 (W): H 8.835 8.835 8.415 0.420 RESID 33 (Y): N 109.453 109.453 111.491 -2.038 RESID 33 (Y): HA 3.441 3.441 3.460 -0.019 RESID 33 (Y): C 173.802 173.802 175.008 -1.206 RESID 33 (Y): CA 59.804 59.804 58.558 1.246 RESID 33 (Y): CB 35.213 35.213 36.115 -0.902 RESID 33 (Y): H 8.021 8.021 7.780 0.241 RESID 34 (K): N 116.660 116.660 116.802 -0.142 RESID 34 (K): HA 4.415 4.415 4.596 -0.181 RESID 34 (K): C 174.545 174.545 174.030 0.515 RESID 34 (K): CA 55.268 55.268 54.862 0.406 RESID 34 (K): CB 37.142 37.142 36.838 0.304 RESID 34 (K): H 6.799 6.799 7.200 -0.401 RESID 35 (W): N 122.637 122.637 121.332 1.305 RESID 35 (W): HA 4.565 4.565 5.402 -0.837 RESID 35 (W): C 176.720 176.720 176.859 -0.139 RESID 35 (W): CA 58.264 58.264 56.470 1.794 RESID 35 (W): CB 29.346 29.346 30.014 -0.668 RESID 35 (W): H 8.786 8.786 8.627 0.159 RESID 36 (R): N 125.976 125.976 124.177 1.799 RESID 36 (R): HA 5.133 5.133 5.011 0.122 RESID 36 (R): CA 53.125 53.125 53.045 0.080 RESID 36 (R): CB 31.094 31.094 31.449 -0.355 RESID 36 (R): H 9.128 9.128 8.980 0.148 RESID 37 (P): HA 5.364 5.364 4.596 0.768 RESID 37 (P): C 175.961 175.961 175.985 -0.024 RESID 37 (P): CA 62.020 62.020 62.533 -0.513 RESID 37 (P): CB 32.149 32.149 32.696 -0.547 RESID 38 (L): N 116.660 116.660 117.623 -0.963 RESID 38 (L): HA 5.613 5.613 5.377 0.236 RESID 38 (L): C 177.828 177.828 175.747 2.081 RESID 38 (L): CA 52.488 52.488 53.510 -1.022 RESID 38 (L): CB 45.969 45.969 46.228 -0.259 RESID 38 (L): H 7.047 7.047 8.424 -1.377 RESID 39 (D): N 117.187 117.187 120.480 -3.293 RESID 39 (D): HA 4.665 4.665 4.925 -0.260 RESID 39 (D): C 173.855 173.855 175.052 -1.197 RESID 39 (D): CA 53.115 53.115 53.102 0.014 RESID 39 (D): CB 44.870 44.870 44.385 0.485 RESID 39 (D): H 9.136 9.136 8.458 0.678 RESID 40 (C): N 122.812 122.812 124.276 -1.464 RESID 40 (C): HA 4.645 4.645 4.631 0.014 RESID 40 (C): C 173.638 173.638 174.773 -1.135 RESID 40 (C): CA 56.149 56.149 59.368 -3.219 RESID 40 (C): CB 38.887 38.887 25.094 13.793 RESID 40 (C): H 8.704 8.704 8.651 0.053 RESID 41 (R): N 131.953 131.953 125.262 6.691 RESID 41 (R): HA 4.686 4.686 4.550 0.136 RESID 41 (R): C 175.082 175.082 175.252 -0.170 RESID 41 (R): CA 54.050 54.050 54.494 -0.444 RESID 41 (R): CB 32.462 32.462 32.674 -0.212 RESID 41 (R): H 8.742 8.742 8.507 0.235 RESID 42 (C): N 123.340 123.340 122.146 1.194 RESID 42 (C): HA 5.216 5.216 4.970 0.246 RESID 42 (C): C 174.439 174.439 174.709 -0.270 RESID 42 (C): CA 55.531 55.531 57.928 -2.397 RESID 42 (C): CB 44.384 44.384 26.085 18.299 RESID 42 (C): H 8.945 8.945 8.674 0.272 RESID 43 (L): N 125.976 125.976 125.606 0.370 RESID 43 (L): HA 4.544 4.544 4.844 -0.300 RESID 43 (L): C 176.723 176.723 174.450 2.273 RESID 43 (L): CA 54.458 54.458 53.462 0.995 RESID 43 (L): CB 43.516 43.516 44.831 -1.315 RESID 43 (L): H 8.722 8.722 8.168 0.554 RESID 44 (K): N 122.285 122.285 119.273 3.012 RESID 44 (K): HA 4.521 4.521 4.786 -0.265 RESID 44 (K): C 176.254 176.254 176.270 -0.016 RESID 44 (K): CA 56.395 56.395 55.818 0.577 RESID 44 (K): CB 33.171 33.171 33.633 -0.462 RESID 44 (K): H 8.577 8.577 8.284 0.293 RESID 45 (S): N 117.715 117.715 118.384 -0.669 RESID 45 (S): HA 4.562 4.562 4.632 -0.070 RESID 45 (S): C 174.264 174.264 175.326 -1.062 RESID 45 (S): CA 57.318 57.318 57.394 -0.076 RESID 45 (S): CB 64.221 64.221 62.959 1.262 RESID 45 (S): H 8.254 8.254 8.843 -0.589 RESID 46 (G): N 111.386 111.386 113.743 -2.357 RESID 46 (G): C 174.068 174.068 174.204 -0.136 RESID 46 (G): CA 45.310 45.310 45.363 -0.053 RESID 46 (G): H 8.405 8.405 8.792 -0.387 RESID 47 (F): N 120.703 120.703 120.227 0.476 RESID 47 (F): HA 4.364 4.364 4.711 -0.347 RESID 47 (F): C 176.313 176.313 175.738 0.575 RESID 47 (F): CA 58.892 58.892 57.411 1.481 RESID 47 (F): CB 39.249 39.249 39.942 -0.693 RESID 47 (F): H 8.362 8.362 7.377 0.985 RESID 48 (F): N 117.363 117.363 120.354 -2.991 RESID 48 (F): HA 4.670 4.670 4.508 0.162 RESID 48 (F): C 175.325 175.325 176.516 -1.191 RESID 48 (F): CA 57.687 57.687 59.597 -1.910 RESID 48 (F): CB 39.669 39.669 39.289 0.380 RESID 48 (F): H 8.316 8.316 8.759 -0.443 RESID 49 (S): N 114.726 114.726 116.208 -1.482 RESID 49 (S): HA 4.498 4.498 4.536 -0.038 RESID 49 (S): C 174.190 174.190 173.908 0.282 RESID 49 (S): CA 58.441 58.441 57.848 0.593 RESID 49 (S): CB 64.234 64.234 63.215 1.019 RESID 49 (S): H 7.831 7.831 8.092 -0.261 RESID 50 (S): N 117.363 117.363 122.774 -5.411 RESID 50 (S): HA 4.682 4.682 4.424 0.258 RESID 50 (S): C 173.200 173.200 174.291 -1.091 RESID 50 (S): CA 58.394 58.394 58.697 -0.303 RESID 50 (S): CB 64.843 64.843 63.857 0.986 RESID 50 (S): H 8.396 8.396 8.458 -0.062 RESID 51 (K): N 122.812 122.812 126.954 -4.142 RESID 51 (K): HA 4.528 4.528 4.614 -0.086 RESID 51 (K): C 175.239 175.239 175.478 -0.239 RESID 51 (K): CA 55.759 55.759 55.642 0.117 RESID 51 (K): CB 34.450 34.450 34.778 -0.327 RESID 51 (K): H 8.453 8.453 8.133 0.320 RESID 52 (C): N 124.922 124.922 123.195 1.727 RESID 52 (C): HA 5.525 5.525 5.422 0.103 RESID 52 (C): C 174.345 174.345 174.199 0.146 RESID 52 (C): CA 55.786 55.786 57.821 -2.034 RESID 52 (C): CB 47.500 47.500 26.634 20.866 RESID 52 (C): H 8.828 8.828 8.916 -0.088 RESID 53 (V): N 117.187 117.187 117.014 0.173 RESID 53 (V): HA 5.011 5.011 4.709 0.302 RESID 53 (V): C 176.396 176.396 174.263 2.133 RESID 53 (V): CA 59.190 59.190 59.332 -0.142 RESID 53 (V): CB 37.293 37.293 35.069 2.224 RESID 53 (V): H 8.625 8.625 8.834 -0.209 RESID 54 (C): N 120.703 120.703 120.479 0.224 RESID 54 (C): HA 5.012 5.012 4.515 0.497 RESID 54 (C): C 175.637 175.637 174.897 0.740 RESID 54 (C): CA 55.432 55.432 60.317 -4.885 RESID 54 (C): CB 40.268 40.268 26.006 14.262 RESID 54 (C): H 8.072 8.072 8.406 -0.334 RESID 55 (R): N 124.922 124.922 121.250 3.672 RESID 55 (R): HA 4.853 4.853 4.708 0.145 RESID 55 (R): C 174.029 174.029 174.300 -0.271 RESID 55 (R): CA 53.194 53.194 54.051 -0.857 RESID 55 (R): CB 35.049 35.049 34.730 0.319 RESID 55 (R): H 9.378 9.378 8.781 0.597 RESID 56 (D): N 117.011 117.011 121.240 -4.229 RESID 56 (D): HA 5.244 5.244 5.123 0.121 RESID 56 (D): C 175.192 175.192 175.723 -0.531 RESID 56 (D): CA 53.525 53.525 53.720 -0.195 RESID 56 (D): CB 39.655 39.655 41.436 -1.781 RESID 56 (D): H 9.693 9.693 8.783 0.910 N HA C CA CB H RESID 3 (K): 1.087 -0.260 -0.331 -0.166 -0.412 -0.110 RESID 4 (D): 0.046 -0.030 -0.603 -0.193 0.792 -0.293 RESID 5 (G): -1.162 ----- 0.252 0.742 ----- -0.122 RESID 6 (D): -0.457 -0.462 -0.083 0.870 -1.515 0.428 RESID 7 (V): -7.231 0.167 1.779 0.815 1.659 -0.041 RESID 8 (E): -1.623 0.110 -0.488 0.218 0.222 -0.380 RESID 9 (G): 0.645 ----- ----- 0.332 ----- 0.413 RESID 10 (P): ----- -0.050 -0.906 -0.552 0.123 ----- RESID 11 (A): -1.812 0.046 1.191 0.438 -0.734 -0.012 RESID 12 (G): -0.862 ----- -0.100 0.662 ----- 0.124 RESID 13 (C): 0.265 0.029 -1.115 -2.206 12.338 0.292 RESID 14 (K): -0.316 0.013 -1.095 0.244 1.302 0.338 RESID 15 (K): 0.750 -0.491 -0.370 1.232 -1.178 -0.955 RESID 16 (Y): -3.042 -0.535 0.020 -0.598 0.576 1.078 RESID 17 (D): 0.684 0.089 0.632 0.028 0.898 1.063 RESID 18 (V): 4.857 -0.190 0.451 1.538 -3.924 0.236 RESID 19 (E): 0.814 0.503 0.015 -0.331 -1.079 -0.198 RESID 20 (C): -1.957 -0.036 -0.951 -2.122 14.694 -0.222 RESID 21 (D): -1.380 0.040 -1.027 0.007 ----- -0.502 RESID 22 (S): -3.094 -0.026 0.533 1.384 1.144 -0.383 RESID 23 (G): 4.479 ----- 1.180 -0.186 ----- 0.245 RESID 24 (E): -3.933 -0.256 ----- 0.883 0.982 -0.041 RESID 25 (C): ----- 0.090 0.277 -1.978 11.347 ----- RESID 26 (C): 1.964 0.205 -4.233 -4.611 10.283 1.290 RESID 27 (Q): -0.351 0.084 2.049 1.137 -0.095 -0.165 RESID 28 (K): -3.431 0.486 -0.147 -0.933 2.896 0.497 RESID 29 (Q): 1.507 -0.103 -0.598 -0.237 -0.805 -0.118 RESID 30 (Y): 4.852 -0.790 -0.449 1.552 -2.034 -0.465 RESID 31 (L): 7.704 -0.575 -1.318 -0.778 1.301 -0.195 RESID 32 (W): 7.055 -0.161 0.855 0.126 -2.587 0.420 RESID 33 (Y): -2.038 -0.019 -1.206 1.246 -0.902 0.241 RESID 34 (K): -0.142 -0.181 0.515 0.406 0.304 -0.401 RESID 35 (W): 1.305 -0.837 -0.139 1.794 -0.668 0.159 RESID 36 (R): 1.799 0.122 ----- 0.080 -0.355 0.148 RESID 37 (P): ----- 0.768 -0.024 -0.513 -0.547 ----- RESID 38 (L): -0.963 0.236 2.081 -1.022 -0.259 -1.377 RESID 39 (D): -3.293 -0.260 -1.197 0.014 0.485 0.678 RESID 40 (C): -1.464 0.014 -1.135 -3.219 13.793 0.053 RESID 41 (R): 6.691 0.136 -0.170 -0.444 -0.212 0.235 RESID 42 (C): 1.194 0.246 -0.270 -2.397 18.299 0.272 RESID 43 (L): 0.370 -0.300 2.273 0.995 -1.315 0.554 RESID 44 (K): 3.012 -0.265 -0.016 0.577 -0.462 0.293 RESID 45 (S): -0.669 -0.070 -1.062 -0.076 1.262 -0.589 RESID 46 (G): -2.357 ----- -0.136 -0.053 ----- -0.387 RESID 47 (F): 0.476 -0.347 0.575 1.481 -0.693 0.985 RESID 48 (F): -2.991 0.162 -1.191 -1.910 0.380 -0.443 RESID 49 (S): -1.482 -0.038 0.282 0.593 1.019 -0.261 RESID 50 (S): -5.411 0.258 -1.091 -0.303 0.986 -0.062 RESID 51 (K): -4.142 -0.086 -0.239 0.117 -0.327 0.320 RESID 52 (C): 1.727 0.103 0.146 -2.034 20.866 -0.088 RESID 53 (V): 0.173 0.302 2.133 -0.142 2.224 -0.209 RESID 54 (C): 0.224 0.497 0.740 -4.885 14.262 -0.334 RESID 55 (R): 3.672 0.145 -0.271 -0.857 0.319 0.597 RESID 56 (D): -4.229 0.121 -0.531 -0.195 -1.781 0.910 DATA CS_STAT_INFO N RMS: 3.025 ppm Count: 52 Average Difference: 0.065 +/- 3.054 ppm DATA CS_STAT_INFO HA RMS: 0.333 ppm Count: 60 Average Difference: -0.038 +/- 0.334 ppm DATA CS_STAT_INFO C RMS: 1.092 ppm Count: 52 Average Difference: 0.089 +/- 1.099 ppm DATA CS_STAT_INFO CA RMS: 1.409 ppm Count: 55 Average Difference: 0.237 +/- 1.402 ppm DATA CS_STAT_INFO CB RMS: 6.119 ppm Count: 49 Average Difference: -2.295 +/- 5.730 ppm DATA CS_STAT_INFO HN RMS: 0.511 ppm Count: 52 Average Difference: -0.077 +/- 0.510 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.746 124.746 125.871 -1.125 RESID 2 (A): HA 4.227 4.227 4.140 0.087 RESID 2 (A): C 176.106 176.106 176.623 -0.517 RESID 2 (A): CA 52.504 52.504 51.862 0.642 RESID 2 (A): CB 19.016 19.016 19.061 -0.045 RESID 2 (A): H 8.421 8.421 7.671 0.750 RESID 3 (K): N 120.527 120.527 119.660 0.867 RESID 3 (K): HA 4.336 4.336 4.340 -0.004 RESID 3 (K): C 175.343 175.343 175.436 -0.093 RESID 3 (K): CA 54.848 54.848 55.228 -0.380 RESID 3 (K): CB 34.392 34.392 33.729 0.663 RESID 3 (K): H 8.275 8.275 8.521 -0.246 RESID 4 (D): N 120.351 120.351 119.121 1.230 RESID 4 (D): HA 4.377 4.377 4.458 -0.081 RESID 4 (D): C 177.084 177.084 177.618 -0.534 RESID 4 (D): CA 55.908 55.908 56.178 -0.270 RESID 4 (D): CB 41.206 41.206 40.940 0.266 RESID 4 (D): H 8.288 8.288 8.436 -0.148 RESID 5 (G): N 113.320 113.320 113.212 0.108 RESID 5 (G): C 174.205 174.205 174.164 0.041 RESID 5 (G): CA 45.496 45.496 45.041 0.455 RESID 5 (G): H 8.823 8.823 8.929 -0.106 RESID 6 (D): N 121.054 121.054 122.137 -1.083 RESID 6 (D): HA 4.641 4.641 5.015 -0.374 RESID 6 (D): C 175.139 175.139 175.242 -0.103 RESID 6 (D): CA 55.022 55.022 54.494 0.528 RESID 6 (D): CB 41.095 41.095 42.193 -1.098 RESID 6 (D): H 8.291 8.291 7.638 0.653 RESID 7 (V): N 110.156 110.156 118.754 -8.598 RESID 7 (V): HA 5.505 5.505 5.126 0.379 RESID 7 (V): C 175.917 175.917 174.685 1.232 RESID 7 (V): CA 59.486 59.486 59.338 0.148 RESID 7 (V): CB 37.503 37.503 35.345 2.158 RESID 7 (V): H 8.242 8.242 8.425 -0.183 RESID 8 (E): N 119.824 119.824 121.241 -1.417 RESID 8 (E): HA 4.708 4.708 4.592 0.116 RESID 8 (E): C 175.138 175.138 175.385 -0.247 RESID 8 (E): CA 55.018 55.018 54.875 0.143 RESID 8 (E): CB 32.660 32.660 33.005 -0.345 RESID 8 (E): H 8.428 8.428 8.952 -0.524 RESID 9 (G): N 112.265 112.265 111.034 1.231 RESID 9 (G): CA 44.687 44.687 44.306 0.381 RESID 9 (G): H 8.498 8.498 8.347 0.151 RESID 10 (P): HA 4.453 4.453 4.508 -0.055 RESID 10 (P): C 175.902 175.902 176.845 -0.943 RESID 10 (P): CA 62.256 62.256 62.798 -0.542 RESID 10 (P): CB 32.312 32.312 32.177 0.135 RESID 11 (A): N 123.340 123.340 125.125 -1.785 RESID 11 (A): HA 4.161 4.161 4.113 0.048 RESID 11 (A): C 179.442 179.442 178.247 1.195 RESID 11 (A): CA 53.666 53.666 53.248 0.418 RESID 11 (A): CB 17.902 17.902 18.641 -0.739 RESID 11 (A): H 8.424 8.424 8.443 -0.019 RESID 12 (G): N 111.386 111.386 111.638 -0.252 RESID 12 (G): C 174.908 174.908 174.616 0.292 RESID 12 (G): CA 45.155 45.155 44.560 0.595 RESID 12 (G): H 8.795 8.795 8.446 0.349 RESID 13 (C): N 118.593 118.593 118.124 0.469 RESID 13 (C): HA 4.575 4.575 4.547 0.028 RESID 13 (C): C 173.390 173.390 174.057 -0.667 RESID 13 (C): CA 55.412 55.412 58.013 -2.601 RESID 13 (C): CB 40.858 40.858 28.316 12.542 RESID 13 (C): H 8.051 8.051 7.713 0.338 RESID 14 (K): N 120.527 120.527 120.948 -0.421 RESID 14 (K): HA 4.413 4.413 4.538 -0.125 RESID 14 (K): C 174.523 174.523 175.989 -1.466 RESID 14 (K): CA 56.695 56.695 55.632 1.063 RESID 14 (K): CB 34.840 34.840 33.602 1.238 RESID 14 (K): H 8.661 8.661 8.366 0.295 RESID 15 (K): N 120.000 120.000 117.717 2.283 RESID 15 (K): HA 4.045 4.045 4.670 -0.625 RESID 15 (K): C 174.446 174.446 175.100 -0.654 RESID 15 (K): CA 55.806 55.806 54.545 1.261 RESID 15 (K): CB 34.975 34.975 36.231 -1.256 RESID 15 (K): H 7.335 7.335 8.369 -1.034 RESID 16 (Y): N 118.242 118.242 121.604 -3.362 RESID 16 (Y): HA 3.609 3.609 4.100 -0.491 RESID 16 (Y): C 176.146 176.146 176.118 0.028 RESID 16 (Y): CA 59.985 59.985 60.839 -0.854 RESID 16 (Y): CB 39.182 39.182 38.705 0.477 RESID 16 (Y): H 9.183 9.183 8.229 0.954 RESID 17 (D): N 123.164 123.164 121.792 1.372 RESID 17 (D): HA 4.089 4.089 3.949 0.140 RESID 17 (D): C 174.793 174.793 174.452 0.341 RESID 17 (D): CA 55.382 55.382 55.308 0.074 RESID 17 (D): CB 39.934 39.934 39.030 0.904 RESID 17 (D): H 9.185 9.185 8.145 1.040 RESID 18 (V): N 121.230 121.230 115.865 5.365 RESID 18 (V): HA 3.969 3.969 4.178 -0.209 RESID 18 (V): C 175.615 175.615 174.985 0.630 RESID 18 (V): CA 62.527 62.527 60.208 2.319 RESID 18 (V): CB 31.705 31.705 36.831 -5.126 RESID 18 (V): H 7.873 7.873 7.488 0.385 RESID 19 (E): N 126.328 126.328 124.373 1.955 RESID 19 (E): HA 4.851 4.851 4.527 0.324 RESID 19 (E): C 175.883 175.883 176.225 -0.342 RESID 19 (E): CA 57.427 57.427 57.217 0.210 RESID 19 (E): CB 29.543 29.543 30.809 -1.266 RESID 19 (E): H 8.437 8.437 8.494 -0.057 RESID 20 (C): N 117.715 117.715 119.409 -1.694 RESID 20 (C): HA 4.920 4.920 5.002 -0.082 RESID 20 (C): C 172.746 172.746 173.804 -1.058 RESID 20 (C): CA 53.849 53.849 56.070 -2.221 RESID 20 (C): CB 45.604 45.604 30.937 14.667 RESID 20 (C): H 8.357 8.357 8.563 -0.206 RESID 21 (D): N 119.297 119.297 121.422 -2.125 RESID 21 (D): HA 4.780 4.780 4.893 -0.113 RESID 21 (D): C 175.903 175.903 176.986 -1.083 RESID 21 (D): CA 53.839 53.839 54.272 -0.433 RESID 21 (D): H 8.077 8.077 8.658 -0.581 RESID 22 (S): N 113.751 113.751 117.544 -3.793 RESID 22 (S): HA 4.066 4.066 4.138 -0.072 RESID 22 (S): C 175.610 175.610 174.724 0.886 RESID 22 (S): CA 59.986 59.986 58.638 1.348 RESID 22 (S): CB 63.377 63.377 63.074 0.303 RESID 22 (S): H 8.477 8.477 8.966 -0.489 RESID 23 (G): N 112.441 112.441 105.842 6.599 RESID 23 (G): C 175.341 175.341 174.185 1.156 RESID 23 (G): CA 45.625 45.625 45.859 -0.234 RESID 23 (G): H 8.666 8.666 8.417 0.249 RESID 24 (E): N 115.429 115.429 119.544 -4.115 RESID 24 (E): HA 4.320 4.320 4.605 -0.285 RESID 24 (E): CA 56.875 56.875 55.934 0.941 RESID 24 (E): CB 32.969 32.969 31.209 1.760 RESID 24 (E): H 7.852 7.852 7.705 0.147 RESID 25 (C): HA 4.880 4.880 4.754 0.126 RESID 25 (C): C 175.605 175.605 175.065 0.540 RESID 25 (C): CA 56.417 56.417 58.561 -2.144 RESID 25 (C): CB 40.007 40.007 28.598 11.409 RESID 26 (C): N 122.988 122.988 122.071 0.917 RESID 26 (C): HA 4.569 4.569 4.376 0.193 RESID 26 (C): C 172.335 172.335 176.408 -4.073 RESID 26 (C): CA 55.441 55.441 59.973 -4.532 RESID 26 (C): CB 38.977 38.977 28.752 10.225 RESID 26 (C): H 9.987 9.987 8.797 1.190 RESID 27 (Q): N 119.472 119.472 120.009 -0.537 RESID 27 (Q): HA 4.156 4.156 4.091 0.065 RESID 27 (Q): C 178.958 178.958 176.909 2.049 RESID 27 (Q): CA 59.397 59.397 58.219 1.177 RESID 27 (Q): CB 29.134 29.134 29.270 -0.136 RESID 27 (Q): H 8.129 8.129 8.319 -0.190 RESID 28 (K): N 111.211 111.211 114.602 -3.391 RESID 28 (K): HA 5.398 5.398 4.856 0.542 RESID 28 (K): C 174.506 174.506 174.568 -0.062 RESID 28 (K): CA 54.717 54.717 55.611 -0.894 RESID 28 (K): CB 40.222 40.222 37.309 2.913 RESID 28 (K): H 7.945 7.945 7.473 0.472 RESID 29 (Q): N 120.527 120.527 118.818 1.709 RESID 29 (Q): HA 5.273 5.273 5.218 0.055 RESID 29 (Q): C 173.392 173.392 173.763 -0.371 RESID 29 (Q): CA 54.499 54.499 55.077 -0.578 RESID 29 (Q): CB 32.993 32.993 33.646 -0.653 RESID 29 (Q): H 9.096 9.096 9.133 -0.037 RESID 30 (Y): N 130.371 130.371 125.874 4.497 RESID 30 (Y): HA 3.824 3.824 4.244 -0.420 RESID 30 (Y): C 173.213 173.213 173.407 -0.194 RESID 30 (Y): CA 58.018 58.018 57.069 0.950 RESID 30 (Y): CB 35.574 35.574 37.576 -2.002 RESID 30 (Y): H 8.378 8.378 8.351 0.027 RESID 31 (L): N 132.129 132.129 124.988 7.141 RESID 31 (L): HA 3.855 3.855 4.482 -0.627 RESID 31 (L): C 174.716 174.716 176.204 -1.488 RESID 31 (L): CA 52.890 52.890 53.797 -0.908 RESID 31 (L): CB 46.322 46.322 45.254 1.068 RESID 31 (L): H 8.015 8.015 8.467 -0.452 RESID 32 (W): N 126.855 126.855 121.675 5.180 RESID 32 (W): HA 3.674 3.674 4.265 -0.591 RESID 32 (W): C 176.444 176.444 175.878 0.566 RESID 32 (W): CA 57.808 57.808 57.606 0.202 RESID 32 (W): CB 24.551 24.551 27.124 -2.573 RESID 32 (W): H 8.835 8.835 8.724 0.111 RESID 33 (Y): N 109.453 109.453 113.135 -3.682 RESID 33 (Y): HA 3.441 3.441 3.480 -0.039 RESID 33 (Y): C 173.802 173.802 174.842 -1.040 RESID 33 (Y): CA 59.804 59.804 58.743 1.061 RESID 33 (Y): CB 35.213 35.213 36.840 -1.627 RESID 33 (Y): H 8.021 8.021 8.132 -0.111 RESID 34 (K): N 116.660 116.660 117.751 -1.091 RESID 34 (K): HA 4.415 4.415 4.618 -0.203 RESID 34 (K): C 174.545 174.545 174.116 0.429 RESID 34 (K): CA 55.268 55.268 55.062 0.206 RESID 34 (K): CB 37.142 37.142 35.905 1.237 RESID 34 (K): H 6.799 6.799 6.947 -0.148 RESID 35 (W): N 122.637 122.637 124.254 -1.617 RESID 35 (W): HA 4.565 4.565 5.148 -0.583 RESID 35 (W): C 176.720 176.720 176.722 -0.002 RESID 35 (W): CA 58.264 58.264 57.435 0.829 RESID 35 (W): CB 29.346 29.346 29.485 -0.139 RESID 35 (W): H 8.786 8.786 8.868 -0.082 RESID 36 (R): N 125.976 125.976 124.498 1.478 RESID 36 (R): HA 5.133 5.133 4.994 0.139 RESID 36 (R): CA 53.125 53.125 53.082 0.043 RESID 36 (R): CB 31.094 31.094 31.509 -0.414 RESID 36 (R): H 9.128 9.128 9.054 0.074 RESID 37 (P): HA 5.364 5.364 4.566 0.798 RESID 37 (P): C 175.961 175.961 176.187 -0.226 RESID 37 (P): CA 62.020 62.020 62.521 -0.501 RESID 37 (P): CB 32.149 32.149 32.627 -0.478 RESID 38 (L): N 116.660 116.660 118.345 -1.685 RESID 38 (L): HA 5.613 5.613 5.340 0.273 RESID 38 (L): C 177.828 177.828 176.105 1.723 RESID 38 (L): CA 52.488 52.488 53.513 -1.025 RESID 38 (L): CB 45.969 45.969 46.005 -0.036 RESID 38 (L): H 7.047 7.047 8.435 -1.388 RESID 39 (D): N 117.187 117.187 121.029 -3.842 RESID 39 (D): HA 4.665 4.665 4.812 -0.147 RESID 39 (D): C 173.855 173.855 174.850 -0.995 RESID 39 (D): CA 53.115 53.115 53.245 -0.130 RESID 39 (D): CB 44.870 44.870 44.677 0.193 RESID 39 (D): H 9.136 9.136 8.612 0.524 RESID 40 (C): N 122.812 122.812 123.221 -0.409 RESID 40 (C): HA 4.645 4.645 4.755 -0.110 RESID 40 (C): C 173.638 173.638 174.747 -1.109 RESID 40 (C): CA 56.149 56.149 59.279 -3.130 RESID 40 (C): CB 38.887 38.887 25.285 13.602 RESID 40 (C): H 8.704 8.704 9.020 -0.316 RESID 41 (R): N 131.953 131.953 125.996 5.957 RESID 41 (R): HA 4.686 4.686 4.697 -0.011 RESID 41 (R): C 175.082 175.082 175.040 0.042 RESID 41 (R): CA 54.050 54.050 53.830 0.220 RESID 41 (R): CB 32.462 32.462 33.552 -1.090 RESID 41 (R): H 8.742 8.742 9.044 -0.302 RESID 42 (C): N 123.340 123.340 122.677 0.663 RESID 42 (C): HA 5.216 5.216 4.972 0.244 RESID 42 (C): C 174.439 174.439 174.691 -0.252 RESID 42 (C): CA 55.531 55.531 58.464 -2.933 RESID 42 (C): CB 44.384 44.384 25.644 18.740 RESID 42 (C): H 8.945 8.945 8.853 0.092 RESID 43 (L): N 125.976 125.976 124.819 1.157 RESID 43 (L): HA 4.544 4.544 4.995 -0.451 RESID 43 (L): C 176.723 176.723 174.848 1.875 RESID 43 (L): CA 54.458 54.458 54.466 -0.008 RESID 43 (L): CB 43.516 43.516 44.982 -1.466 RESID 43 (L): H 8.722 8.722 8.308 0.414 RESID 44 (K): N 122.285 122.285 120.300 1.985 RESID 44 (K): HA 4.521 4.521 4.801 -0.280 RESID 44 (K): C 176.254 176.254 175.342 0.912 RESID 44 (K): CA 56.395 56.395 55.320 1.075 RESID 44 (K): CB 33.171 33.171 34.568 -1.397 RESID 44 (K): H 8.577 8.577 8.105 0.472 RESID 45 (S): N 117.715 117.715 115.840 1.875 RESID 45 (S): HA 4.562 4.562 4.478 0.084 RESID 45 (S): C 174.264 174.264 174.604 -0.340 RESID 45 (S): CA 57.318 57.318 57.207 0.111 RESID 45 (S): CB 64.221 64.221 62.690 1.531 RESID 45 (S): H 8.254 8.254 8.744 -0.490 RESID 46 (G): N 111.386 111.386 111.451 -0.065 RESID 46 (G): C 174.068 174.068 174.246 -0.178 RESID 46 (G): CA 45.310 45.310 45.945 -0.635 RESID 46 (G): H 8.405 8.405 8.435 -0.030 RESID 47 (F): N 120.703 120.703 116.904 3.799 RESID 47 (F): HA 4.364 4.364 4.252 0.112 RESID 47 (F): C 176.313 176.313 176.482 -0.169 RESID 47 (F): CA 58.892 58.892 56.580 2.312 RESID 47 (F): CB 39.249 39.249 40.007 -0.757 RESID 47 (F): H 8.362 8.362 7.611 0.751 RESID 48 (F): N 117.363 117.363 120.136 -2.773 RESID 48 (F): HA 4.670 4.670 4.665 0.005 RESID 48 (F): C 175.325 175.325 175.952 -0.627 RESID 48 (F): CA 57.687 57.687 59.128 -1.441 RESID 48 (F): CB 39.669 39.669 38.884 0.785 RESID 48 (F): H 8.316 8.316 8.178 0.138 RESID 49 (S): N 114.726 114.726 116.816 -2.090 RESID 49 (S): HA 4.498 4.498 4.746 -0.248 RESID 49 (S): C 174.190 174.190 173.423 0.767 RESID 49 (S): CA 58.441 58.441 57.562 0.879 RESID 49 (S): CB 64.234 64.234 63.956 0.279 RESID 49 (S): H 7.831 7.831 8.071 -0.240 RESID 50 (S): N 117.363 117.363 120.743 -3.380 RESID 50 (S): HA 4.682 4.682 4.614 0.068 RESID 50 (S): C 173.200 173.200 174.132 -0.932 RESID 50 (S): CA 58.394 58.394 58.144 0.250 RESID 50 (S): CB 64.843 64.843 64.202 0.641 RESID 50 (S): H 8.396 8.396 8.611 -0.215 RESID 51 (K): N 122.812 122.812 121.074 1.738 RESID 51 (K): HA 4.528 4.528 4.684 -0.156 RESID 51 (K): C 175.239 175.239 174.690 0.549 RESID 51 (K): CA 55.759 55.759 55.628 0.131 RESID 51 (K): CB 34.450 34.450 35.089 -0.639 RESID 51 (K): H 8.453 8.453 8.391 0.062 RESID 52 (C): N 124.922 124.922 120.656 4.266 RESID 52 (C): HA 5.525 5.525 5.216 0.309 RESID 52 (C): C 174.345 174.345 174.481 -0.136 RESID 52 (C): CA 55.786 55.786 57.864 -2.078 RESID 52 (C): CB 47.500 47.500 26.019 21.481 RESID 52 (C): H 8.828 8.828 8.692 0.136 RESID 53 (V): N 117.187 117.187 119.049 -1.862 RESID 53 (V): HA 5.011 5.011 4.784 0.227 RESID 53 (V): C 176.396 176.396 174.560 1.836 RESID 53 (V): CA 59.190 59.190 58.461 0.729 RESID 53 (V): CB 37.293 37.293 34.163 3.130 RESID 53 (V): H 8.625 8.625 8.413 0.212 RESID 54 (C): N 120.703 120.703 120.689 0.014 RESID 54 (C): HA 5.012 5.012 4.609 0.403 RESID 54 (C): C 175.637 175.637 174.737 0.900 RESID 54 (C): CA 55.432 55.432 60.047 -4.615 RESID 54 (C): CB 40.268 40.268 25.853 14.415 RESID 54 (C): H 8.072 8.072 8.432 -0.360 RESID 55 (R): N 124.922 124.922 122.387 2.535 RESID 55 (R): HA 4.853 4.853 4.886 -0.033 RESID 55 (R): C 174.029 174.029 174.390 -0.361 RESID 55 (R): CA 53.194 53.194 54.200 -1.006 RESID 55 (R): CB 35.049 35.049 34.508 0.541 RESID 55 (R): H 9.378 9.378 8.897 0.481 RESID 56 (D): N 117.011 117.011 121.035 -4.024 RESID 56 (D): HA 5.244 5.244 4.897 0.347 RESID 56 (D): C 175.192 175.192 175.684 -0.492 RESID 56 (D): CA 53.525 53.525 53.011 0.514 RESID 56 (D): CB 39.655 39.655 40.642 -0.987 RESID 56 (D): H 9.693 9.693 8.619 1.074 N HA C CA CB H RESID 3 (K): 0.867 -0.004 -0.093 -0.380 0.663 -0.246 RESID 4 (D): 1.230 -0.081 -0.534 -0.270 0.266 -0.148 RESID 5 (G): 0.108 ----- 0.041 0.455 ----- -0.106 RESID 6 (D): -1.083 -0.374 -0.103 0.528 -1.098 0.653 RESID 7 (V): -8.598 0.379 1.232 0.148 2.158 -0.183 RESID 8 (E): -1.417 0.116 -0.247 0.143 -0.345 -0.524 RESID 9 (G): 1.231 ----- ----- 0.381 ----- 0.151 RESID 10 (P): ----- -0.055 -0.943 -0.542 0.135 ----- RESID 11 (A): -1.785 0.048 1.195 0.418 -0.739 -0.019 RESID 12 (G): -0.252 ----- 0.292 0.595 ----- 0.349 RESID 13 (C): 0.469 0.028 -0.667 -2.601 12.542 0.338 RESID 14 (K): -0.421 -0.125 -1.466 1.063 1.238 0.295 RESID 15 (K): 2.283 -0.625 -0.654 1.261 -1.256 -1.034 RESID 16 (Y): -3.362 -0.491 0.028 -0.854 0.477 0.954 RESID 17 (D): 1.372 0.140 0.341 0.074 0.904 1.040 RESID 18 (V): 5.365 -0.209 0.630 2.319 -5.126 0.385 RESID 19 (E): 1.955 0.324 -0.342 0.210 -1.266 -0.057 RESID 20 (C): -1.694 -0.082 -1.058 -2.221 14.667 -0.206 RESID 21 (D): -2.125 -0.113 -1.083 -0.433 ----- -0.581 RESID 22 (S): -3.793 -0.072 0.886 1.348 0.303 -0.489 RESID 23 (G): 6.599 ----- 1.156 -0.234 ----- 0.249 RESID 24 (E): -4.115 -0.285 ----- 0.941 1.760 0.147 RESID 25 (C): ----- 0.126 0.540 -2.144 11.409 ----- RESID 26 (C): 0.917 0.193 -4.073 -4.532 10.225 1.190 RESID 27 (Q): -0.537 0.065 2.049 1.177 -0.136 -0.190 RESID 28 (K): -3.391 0.542 -0.062 -0.894 2.913 0.472 RESID 29 (Q): 1.709 0.055 -0.371 -0.578 -0.653 -0.037 RESID 30 (Y): 4.497 -0.420 -0.194 0.950 -2.002 0.027 RESID 31 (L): 7.141 -0.627 -1.488 -0.908 1.068 -0.452 RESID 32 (W): 5.180 -0.591 0.566 0.202 -2.573 0.111 RESID 33 (Y): -3.682 -0.039 -1.040 1.061 -1.627 -0.111 RESID 34 (K): -1.091 -0.203 0.429 0.206 1.237 -0.148 RESID 35 (W): -1.617 -0.583 -0.002 0.829 -0.139 -0.082 RESID 36 (R): 1.478 0.139 ----- 0.043 -0.414 0.074 RESID 37 (P): ----- 0.798 -0.226 -0.501 -0.478 ----- RESID 38 (L): -1.685 0.273 1.723 -1.025 -0.036 -1.388 RESID 39 (D): -3.842 -0.147 -0.995 -0.130 0.193 0.524 RESID 40 (C): -0.409 -0.110 -1.109 -3.130 13.602 -0.316 RESID 41 (R): 5.957 -0.011 0.042 0.220 -1.090 -0.302 RESID 42 (C): 0.663 0.244 -0.252 -2.933 18.740 0.092 RESID 43 (L): 1.157 -0.451 1.875 -0.008 -1.466 0.414 RESID 44 (K): 1.985 -0.280 0.912 1.075 -1.397 0.472 RESID 45 (S): 1.875 0.084 -0.340 0.111 1.531 -0.490 RESID 46 (G): -0.065 ----- -0.178 -0.635 ----- -0.030 RESID 47 (F): 3.799 0.112 -0.169 2.312 -0.757 0.751 RESID 48 (F): -2.773 0.005 -0.627 -1.441 0.785 0.138 RESID 49 (S): -2.090 -0.248 0.767 0.879 0.279 -0.240 RESID 50 (S): -3.380 0.068 -0.932 0.250 0.641 -0.215 RESID 51 (K): 1.738 -0.156 0.549 0.131 -0.639 0.062 RESID 52 (C): 4.266 0.309 -0.136 -2.078 21.481 0.136 RESID 53 (V): -1.862 0.227 1.836 0.729 3.130 0.212 RESID 54 (C): 0.014 0.403 0.900 -4.615 14.415 -0.360 RESID 55 (R): 2.535 -0.033 -0.361 -1.006 0.541 0.481 RESID 56 (D): -4.024 0.347 -0.492 0.514 -0.987 1.074 DATA CS_STAT_INFO N RMS: 3.101 ppm Count: 52 Average Difference: -0.119 +/- 3.129 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 60 Average Difference: -0.040 +/- 0.327 ppm DATA CS_STAT_INFO C RMS: 1.021 ppm Count: 52 Average Difference: 0.053 +/- 1.030 ppm DATA CS_STAT_INFO CA RMS: 1.440 ppm Count: 55 Average Difference: 0.234 +/- 1.433 ppm DATA CS_STAT_INFO CB RMS: 6.229 ppm Count: 49 Average Difference: -2.307 +/- 5.846 ppm DATA CS_STAT_INFO HN RMS: 0.498 ppm Count: 52 Average Difference: -0.069 +/- 0.498 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.746 124.746 126.969 -2.223 RESID 2 (A): HA 4.227 4.227 4.375 -0.148 RESID 2 (A): C 176.106 176.106 176.254 -0.148 RESID 2 (A): CA 52.504 52.504 51.281 1.223 RESID 2 (A): CB 19.016 19.016 20.352 -1.337 RESID 2 (A): H 8.421 8.421 7.859 0.562 RESID 3 (K): N 120.527 120.527 118.296 2.231 RESID 3 (K): HA 4.336 4.336 4.520 -0.184 RESID 3 (K): C 175.343 175.343 175.212 0.131 RESID 3 (K): CA 54.848 54.848 54.681 0.167 RESID 3 (K): CB 34.392 34.392 34.049 0.343 RESID 3 (K): H 8.275 8.275 8.401 -0.126 RESID 4 (D): N 120.351 120.351 119.223 1.128 RESID 4 (D): HA 4.377 4.377 4.501 -0.124 RESID 4 (D): C 177.084 177.084 177.684 -0.600 RESID 4 (D): CA 55.908 55.908 55.736 0.172 RESID 4 (D): CB 41.206 41.206 40.923 0.283 RESID 4 (D): H 8.288 8.288 8.405 -0.117 RESID 5 (G): N 113.320 113.320 114.758 -1.438 RESID 5 (G): C 174.205 174.205 174.029 0.176 RESID 5 (G): CA 45.496 45.496 44.918 0.578 RESID 5 (G): H 8.823 8.823 8.921 -0.098 RESID 6 (D): N 121.054 121.054 122.868 -1.814 RESID 6 (D): HA 4.641 4.641 5.152 -0.511 RESID 6 (D): C 175.139 175.139 175.357 -0.218 RESID 6 (D): CA 55.022 55.022 54.059 0.963 RESID 6 (D): CB 41.095 41.095 41.867 -0.772 RESID 6 (D): H 8.291 8.291 7.716 0.575 RESID 7 (V): N 110.156 110.156 118.876 -8.720 RESID 7 (V): HA 5.505 5.505 5.028 0.477 RESID 7 (V): C 175.917 175.917 174.636 1.281 RESID 7 (V): CA 59.486 59.486 58.928 0.558 RESID 7 (V): CB 37.503 37.503 34.801 2.702 RESID 7 (V): H 8.242 8.242 8.420 -0.178 RESID 8 (E): N 119.824 119.824 121.385 -1.561 RESID 8 (E): HA 4.708 4.708 4.540 0.168 RESID 8 (E): C 175.138 175.138 175.247 -0.109 RESID 8 (E): CA 55.018 55.018 54.998 0.021 RESID 8 (E): CB 32.660 32.660 32.239 0.422 RESID 8 (E): H 8.428 8.428 8.857 -0.429 RESID 9 (G): N 112.265 112.265 112.155 0.110 RESID 9 (G): CA 44.687 44.687 44.340 0.346 RESID 9 (G): H 8.498 8.498 8.082 0.415 RESID 10 (P): HA 4.453 4.453 4.493 -0.040 RESID 10 (P): C 175.902 175.902 176.607 -0.705 RESID 10 (P): CA 62.256 62.256 62.839 -0.583 RESID 10 (P): CB 32.312 32.312 32.240 0.072 RESID 11 (A): N 123.340 123.340 125.022 -1.682 RESID 11 (A): HA 4.161 4.161 4.128 0.033 RESID 11 (A): C 179.442 179.442 178.184 1.258 RESID 11 (A): CA 53.666 53.666 53.237 0.429 RESID 11 (A): CB 17.902 17.902 18.673 -0.771 RESID 11 (A): H 8.424 8.424 8.417 0.007 RESID 12 (G): N 111.386 111.386 111.406 -0.020 RESID 12 (G): C 174.908 174.908 174.528 0.380 RESID 12 (G): CA 45.155 45.155 44.511 0.644 RESID 12 (G): H 8.795 8.795 8.483 0.312 RESID 13 (C): N 118.593 118.593 116.673 1.920 RESID 13 (C): HA 4.575 4.575 4.758 -0.183 RESID 13 (C): C 173.390 173.390 174.310 -0.920 RESID 13 (C): CA 55.412 55.412 56.519 -1.107 RESID 13 (C): CB 40.858 40.858 28.856 12.002 RESID 13 (C): H 8.051 8.051 7.623 0.428 RESID 14 (K): N 120.527 120.527 122.244 -1.717 RESID 14 (K): HA 4.413 4.413 4.472 -0.059 RESID 14 (K): C 174.523 174.523 176.319 -1.796 RESID 14 (K): CA 56.695 56.695 55.418 1.277 RESID 14 (K): CB 34.840 34.840 32.401 2.439 RESID 14 (K): H 8.661 8.661 8.516 0.145 RESID 15 (K): N 120.000 120.000 123.927 -3.927 RESID 15 (K): HA 4.045 4.045 4.441 -0.396 RESID 15 (K): C 174.446 174.446 175.878 -1.432 RESID 15 (K): CA 55.806 55.806 55.402 0.404 RESID 15 (K): CB 34.975 34.975 33.741 1.234 RESID 15 (K): H 7.335 7.335 8.443 -1.108 RESID 16 (Y): N 118.242 118.242 120.939 -2.697 RESID 16 (Y): HA 3.609 3.609 4.103 -0.494 RESID 16 (Y): C 176.146 176.146 176.632 -0.486 RESID 16 (Y): CA 59.985 59.985 60.752 -0.767 RESID 16 (Y): CB 39.182 39.182 38.862 0.320 RESID 16 (Y): H 9.183 9.183 7.910 1.273 RESID 17 (D): N 123.164 123.164 121.556 1.608 RESID 17 (D): HA 4.089 4.089 3.959 0.130 RESID 17 (D): C 174.793 174.793 174.041 0.752 RESID 17 (D): CA 55.382 55.382 55.399 -0.017 RESID 17 (D): CB 39.934 39.934 40.087 -0.153 RESID 17 (D): H 9.185 9.185 7.687 1.498 RESID 18 (V): N 121.230 121.230 116.734 4.496 RESID 18 (V): HA 3.969 3.969 4.184 -0.215 RESID 18 (V): C 175.615 175.615 175.012 0.603 RESID 18 (V): CA 62.527 62.527 60.412 2.115 RESID 18 (V): CB 31.705 31.705 35.753 -4.048 RESID 18 (V): H 7.873 7.873 7.431 0.442 RESID 19 (E): N 126.328 126.328 124.919 1.409 RESID 19 (E): HA 4.851 4.851 4.246 0.605 RESID 19 (E): C 175.883 175.883 175.580 0.303 RESID 19 (E): CA 57.427 57.427 57.851 -0.424 RESID 19 (E): CB 29.543 29.543 30.789 -1.246 RESID 19 (E): H 8.437 8.437 8.533 -0.096 RESID 20 (C): N 117.715 117.715 118.761 -1.046 RESID 20 (C): HA 4.920 4.920 4.964 -0.044 RESID 20 (C): C 172.746 172.746 173.940 -1.194 RESID 20 (C): CA 53.849 53.849 56.085 -2.236 RESID 20 (C): CB 45.604 45.604 30.864 14.740 RESID 20 (C): H 8.357 8.357 8.289 0.068 RESID 21 (D): N 119.297 119.297 121.721 -2.424 RESID 21 (D): HA 4.780 4.780 4.868 -0.088 RESID 21 (D): C 175.903 175.903 176.911 -1.008 RESID 21 (D): CA 53.839 53.839 53.960 -0.121 RESID 21 (D): H 8.077 8.077 8.748 -0.671 RESID 22 (S): N 113.751 113.751 117.116 -3.365 RESID 22 (S): HA 4.066 4.066 4.124 -0.058 RESID 22 (S): C 175.610 175.610 174.838 0.772 RESID 22 (S): CA 59.986 59.986 58.814 1.172 RESID 22 (S): CB 63.377 63.377 62.922 0.455 RESID 22 (S): H 8.477 8.477 8.950 -0.473 RESID 23 (G): N 112.441 112.441 106.309 6.132 RESID 23 (G): C 175.341 175.341 174.224 1.117 RESID 23 (G): CA 45.625 45.625 45.823 -0.198 RESID 23 (G): H 8.666 8.666 8.290 0.376 RESID 24 (E): N 115.429 115.429 119.939 -4.510 RESID 24 (E): HA 4.320 4.320 4.611 -0.291 RESID 24 (E): CA 56.875 56.875 55.557 1.318 RESID 24 (E): CB 32.969 32.969 31.393 1.575 RESID 24 (E): H 7.852 7.852 7.879 -0.027 RESID 25 (C): HA 4.880 4.880 4.668 0.212 RESID 25 (C): C 175.605 175.605 174.911 0.694 RESID 25 (C): CA 56.417 56.417 58.482 -2.065 RESID 25 (C): CB 40.007 40.007 28.758 11.249 RESID 26 (C): N 122.988 122.988 121.293 1.695 RESID 26 (C): HA 4.569 4.569 4.235 0.334 RESID 26 (C): C 172.335 172.335 176.069 -3.734 RESID 26 (C): CA 55.441 55.441 60.827 -5.386 RESID 26 (C): CB 38.977 38.977 28.829 10.148 RESID 26 (C): H 9.987 9.987 8.404 1.583 RESID 27 (Q): N 119.472 119.472 119.763 -0.291 RESID 27 (Q): HA 4.156 4.156 4.020 0.136 RESID 27 (Q): C 178.958 178.958 176.939 2.019 RESID 27 (Q): CA 59.397 59.397 58.813 0.584 RESID 27 (Q): CB 29.134 29.134 29.407 -0.272 RESID 27 (Q): H 8.129 8.129 8.285 -0.156 RESID 28 (K): N 111.211 111.211 114.174 -2.963 RESID 28 (K): HA 5.398 5.398 4.965 0.433 RESID 28 (K): C 174.506 174.506 174.548 -0.042 RESID 28 (K): CA 54.717 54.717 55.549 -0.832 RESID 28 (K): CB 40.222 40.222 37.227 2.994 RESID 28 (K): H 7.945 7.945 7.437 0.508 RESID 29 (Q): N 120.527 120.527 118.833 1.694 RESID 29 (Q): HA 5.273 5.273 5.110 0.163 RESID 29 (Q): C 173.392 173.392 173.898 -0.506 RESID 29 (Q): CA 54.499 54.499 55.004 -0.505 RESID 29 (Q): CB 32.993 32.993 33.761 -0.768 RESID 29 (Q): H 9.096 9.096 9.232 -0.136 RESID 30 (Y): N 130.371 130.371 126.053 4.318 RESID 30 (Y): HA 3.824 3.824 4.658 -0.834 RESID 30 (Y): C 173.213 173.213 174.276 -1.063 RESID 30 (Y): CA 58.018 58.018 57.023 0.996 RESID 30 (Y): CB 35.574 35.574 37.625 -2.051 RESID 30 (Y): H 8.378 8.378 8.391 -0.013 RESID 31 (L): N 132.129 132.129 126.133 5.996 RESID 31 (L): HA 3.855 3.855 4.396 -0.541 RESID 31 (L): C 174.716 174.716 176.287 -1.571 RESID 31 (L): CA 52.890 52.890 53.500 -0.610 RESID 31 (L): CB 46.322 46.322 44.316 2.006 RESID 31 (L): H 8.015 8.015 8.370 -0.355 RESID 32 (W): N 126.855 126.855 123.378 3.477 RESID 32 (W): HA 3.674 3.674 3.819 -0.145 RESID 32 (W): C 176.444 176.444 175.208 1.236 RESID 32 (W): CA 57.808 57.808 57.868 -0.060 RESID 32 (W): CB 24.551 24.551 27.983 -3.432 RESID 32 (W): H 8.835 8.835 8.409 0.426 RESID 33 (Y): N 109.453 109.453 112.036 -2.583 RESID 33 (Y): HA 3.441 3.441 3.356 0.085 RESID 33 (Y): C 173.802 173.802 174.664 -0.862 RESID 33 (Y): CA 59.804 59.804 58.536 1.268 RESID 33 (Y): CB 35.213 35.213 35.947 -0.734 RESID 33 (Y): H 8.021 8.021 7.654 0.367 RESID 34 (K): N 116.660 116.660 116.902 -0.242 RESID 34 (K): HA 4.415 4.415 4.567 -0.152 RESID 34 (K): C 174.545 174.545 174.068 0.477 RESID 34 (K): CA 55.268 55.268 54.814 0.454 RESID 34 (K): CB 37.142 37.142 36.901 0.241 RESID 34 (K): H 6.799 6.799 7.021 -0.222 RESID 35 (W): N 122.637 122.637 121.234 1.403 RESID 35 (W): HA 4.565 4.565 5.343 -0.778 RESID 35 (W): C 176.720 176.720 176.938 -0.218 RESID 35 (W): CA 58.264 58.264 56.452 1.812 RESID 35 (W): CB 29.346 29.346 29.989 -0.643 RESID 35 (W): H 8.786 8.786 8.701 0.085 RESID 36 (R): N 125.976 125.976 124.441 1.535 RESID 36 (R): HA 5.133 5.133 5.044 0.089 RESID 36 (R): CA 53.125 53.125 53.120 0.005 RESID 36 (R): CB 31.094 31.094 31.503 -0.409 RESID 36 (R): H 9.128 9.128 9.052 0.076 RESID 37 (P): HA 5.364 5.364 4.624 0.740 RESID 37 (P): C 175.961 175.961 176.095 -0.134 RESID 37 (P): CA 62.020 62.020 62.571 -0.551 RESID 37 (P): CB 32.149 32.149 32.714 -0.565 RESID 38 (L): N 116.660 116.660 117.711 -1.051 RESID 38 (L): HA 5.613 5.613 5.036 0.577 RESID 38 (L): C 177.828 177.828 175.855 1.973 RESID 38 (L): CA 52.488 52.488 53.799 -1.311 RESID 38 (L): CB 45.969 45.969 46.293 -0.324 RESID 38 (L): H 7.047 7.047 8.424 -1.377 RESID 39 (D): N 117.187 117.187 120.042 -2.855 RESID 39 (D): HA 4.665 4.665 4.875 -0.210 RESID 39 (D): C 173.855 173.855 175.539 -1.684 RESID 39 (D): CA 53.115 53.115 53.882 -0.767 RESID 39 (D): CB 44.870 44.870 44.003 0.867 RESID 39 (D): H 9.136 9.136 8.351 0.785 RESID 40 (C): N 122.812 122.812 124.948 -2.136 RESID 40 (C): HA 4.645 4.645 4.520 0.125 RESID 40 (C): C 173.638 173.638 174.682 -1.044 RESID 40 (C): CA 56.149 56.149 60.154 -4.005 RESID 40 (C): CB 38.887 38.887 25.359 13.528 RESID 40 (C): H 8.704 8.704 8.691 0.013 RESID 41 (R): N 131.953 131.953 126.617 5.336 RESID 41 (R): HA 4.686 4.686 4.705 -0.019 RESID 41 (R): C 175.082 175.082 175.091 -0.009 RESID 41 (R): CA 54.050 54.050 53.570 0.480 RESID 41 (R): CB 32.462 32.462 33.836 -1.374 RESID 41 (R): H 8.742 8.742 9.038 -0.296 RESID 42 (C): N 123.340 123.340 122.107 1.233 RESID 42 (C): HA 5.216 5.216 4.903 0.313 RESID 42 (C): C 174.439 174.439 174.475 -0.036 RESID 42 (C): CA 55.531 55.531 58.438 -2.907 RESID 42 (C): CB 44.384 44.384 25.708 18.676 RESID 42 (C): H 8.945 8.945 8.736 0.209 RESID 43 (L): N 125.976 125.976 124.698 1.278 RESID 43 (L): HA 4.544 4.544 4.796 -0.252 RESID 43 (L): C 176.723 176.723 175.539 1.184 RESID 43 (L): CA 54.458 54.458 54.174 0.284 RESID 43 (L): CB 43.516 43.516 44.527 -1.011 RESID 43 (L): H 8.722 8.722 7.958 0.764 RESID 44 (K): N 122.285 122.285 121.695 0.590 RESID 44 (K): HA 4.521 4.521 4.652 -0.131 RESID 44 (K): C 176.254 176.254 176.133 0.121 RESID 44 (K): CA 56.395 56.395 55.994 0.401 RESID 44 (K): CB 33.171 33.171 33.259 -0.088 RESID 44 (K): H 8.577 8.577 8.395 0.182 RESID 45 (S): N 117.715 117.715 120.665 -2.950 RESID 45 (S): HA 4.562 4.562 4.467 0.095 RESID 45 (S): C 174.264 174.264 174.743 -0.479 RESID 45 (S): CA 57.318 57.318 57.607 -0.289 RESID 45 (S): CB 64.221 64.221 62.234 1.987 RESID 45 (S): H 8.254 8.254 8.826 -0.572 RESID 46 (G): N 111.386 111.386 115.678 -4.292 RESID 46 (G): C 174.068 174.068 174.076 -0.008 RESID 46 (G): CA 45.310 45.310 45.083 0.227 RESID 46 (G): H 8.405 8.405 8.435 -0.030 RESID 47 (F): N 120.703 120.703 121.101 -0.398 RESID 47 (F): HA 4.364 4.364 4.622 -0.258 RESID 47 (F): C 176.313 176.313 176.806 -0.493 RESID 47 (F): CA 58.892 58.892 56.406 2.486 RESID 47 (F): CB 39.249 39.249 38.982 0.267 RESID 47 (F): H 8.362 8.362 6.927 1.435 RESID 48 (F): N 117.363 117.363 116.905 0.458 RESID 48 (F): HA 4.670 4.670 4.793 -0.123 RESID 48 (F): C 175.325 175.325 176.233 -0.908 RESID 48 (F): CA 57.687 57.687 58.662 -0.975 RESID 48 (F): CB 39.669 39.669 38.587 1.082 RESID 48 (F): H 8.316 8.316 7.993 0.323 RESID 49 (S): N 114.726 114.726 118.465 -3.739 RESID 49 (S): HA 4.498 4.498 4.543 -0.045 RESID 49 (S): C 174.190 174.190 173.855 0.335 RESID 49 (S): CA 58.441 58.441 58.137 0.304 RESID 49 (S): CB 64.234 64.234 62.637 1.597 RESID 49 (S): H 7.831 7.831 7.243 0.588 RESID 50 (S): N 117.363 117.363 120.737 -3.374 RESID 50 (S): HA 4.682 4.682 4.414 0.268 RESID 50 (S): C 173.200 173.200 174.179 -0.979 RESID 50 (S): CA 58.394 58.394 58.564 -0.170 RESID 50 (S): CB 64.843 64.843 63.689 1.154 RESID 50 (S): H 8.396 8.396 8.428 -0.032 RESID 51 (K): N 122.812 122.812 125.990 -3.178 RESID 51 (K): HA 4.528 4.528 4.519 0.009 RESID 51 (K): C 175.239 175.239 175.403 -0.164 RESID 51 (K): CA 55.759 55.759 55.219 0.540 RESID 51 (K): CB 34.450 34.450 34.799 -0.349 RESID 51 (K): H 8.453 8.453 8.225 0.228 RESID 52 (C): N 124.922 124.922 122.619 2.303 RESID 52 (C): HA 5.525 5.525 5.370 0.155 RESID 52 (C): C 174.345 174.345 174.527 -0.182 RESID 52 (C): CA 55.786 55.786 57.927 -2.141 RESID 52 (C): CB 47.500 47.500 26.239 21.261 RESID 52 (C): H 8.828 8.828 8.826 0.002 RESID 53 (V): N 117.187 117.187 119.061 -1.874 RESID 53 (V): HA 5.011 5.011 4.531 0.480 RESID 53 (V): C 176.396 176.396 174.303 2.093 RESID 53 (V): CA 59.190 59.190 59.622 -0.432 RESID 53 (V): CB 37.293 37.293 35.044 2.249 RESID 53 (V): H 8.625 8.625 8.583 0.042 RESID 54 (C): N 120.703 120.703 121.690 -0.987 RESID 54 (C): HA 5.012 5.012 4.560 0.452 RESID 54 (C): C 175.637 175.637 174.729 0.908 RESID 54 (C): CA 55.432 55.432 60.581 -5.149 RESID 54 (C): CB 40.268 40.268 24.956 15.312 RESID 54 (C): H 8.072 8.072 8.135 -0.063 RESID 55 (R): N 124.922 124.922 124.738 0.184 RESID 55 (R): HA 4.853 4.853 4.864 -0.011 RESID 55 (R): C 174.029 174.029 174.493 -0.464 RESID 55 (R): CA 53.194 53.194 53.605 -0.411 RESID 55 (R): CB 35.049 35.049 33.945 1.104 RESID 55 (R): H 9.378 9.378 8.777 0.601 RESID 56 (D): N 117.011 117.011 122.375 -5.364 RESID 56 (D): HA 5.244 5.244 4.915 0.329 RESID 56 (D): C 175.192 175.192 175.683 -0.491 RESID 56 (D): CA 53.525 53.525 54.074 -0.549 RESID 56 (D): CB 39.655 39.655 40.853 -1.198 RESID 56 (D): H 9.693 9.693 8.632 1.061 N HA C CA CB H RESID 3 (K): 2.231 -0.184 0.131 0.167 0.343 -0.126 RESID 4 (D): 1.128 -0.124 -0.600 0.172 0.283 -0.117 RESID 5 (G): -1.438 ----- 0.176 0.578 ----- -0.098 RESID 6 (D): -1.814 -0.511 -0.218 0.963 -0.772 0.575 RESID 7 (V): -8.720 0.477 1.281 0.558 2.702 -0.178 RESID 8 (E): -1.561 0.168 -0.109 0.021 0.422 -0.429 RESID 9 (G): 0.110 ----- ----- 0.346 ----- 0.415 RESID 10 (P): ----- -0.040 -0.705 -0.583 0.072 ----- RESID 11 (A): -1.682 0.033 1.258 0.429 -0.771 0.007 RESID 12 (G): -0.020 ----- 0.380 0.644 ----- 0.312 RESID 13 (C): 1.920 -0.183 -0.920 -1.107 12.002 0.428 RESID 14 (K): -1.717 -0.059 -1.796 1.277 2.439 0.145 RESID 15 (K): -3.927 -0.396 -1.432 0.404 1.234 -1.108 RESID 16 (Y): -2.697 -0.494 -0.486 -0.767 0.320 1.273 RESID 17 (D): 1.608 0.130 0.752 -0.017 -0.153 1.498 RESID 18 (V): 4.496 -0.215 0.603 2.115 -4.048 0.442 RESID 19 (E): 1.409 0.605 0.303 -0.424 -1.246 -0.096 RESID 20 (C): -1.046 -0.044 -1.194 -2.236 14.740 0.068 RESID 21 (D): -2.424 -0.088 -1.008 -0.121 ----- -0.671 RESID 22 (S): -3.365 -0.058 0.772 1.172 0.455 -0.473 RESID 23 (G): 6.132 ----- 1.117 -0.198 ----- 0.376 RESID 24 (E): -4.510 -0.291 ----- 1.318 1.575 -0.027 RESID 25 (C): ----- 0.212 0.694 -2.065 11.249 ----- RESID 26 (C): 1.695 0.334 -3.734 -5.386 10.148 1.583 RESID 27 (Q): -0.291 0.136 2.019 0.584 -0.272 -0.156 RESID 28 (K): -2.963 0.433 -0.042 -0.832 2.994 0.508 RESID 29 (Q): 1.694 0.163 -0.506 -0.505 -0.768 -0.136 RESID 30 (Y): 4.318 -0.834 -1.063 0.996 -2.051 -0.013 RESID 31 (L): 5.996 -0.541 -1.571 -0.610 2.006 -0.355 RESID 32 (W): 3.477 -0.145 1.236 -0.060 -3.432 0.426 RESID 33 (Y): -2.583 0.085 -0.862 1.268 -0.734 0.367 RESID 34 (K): -0.242 -0.152 0.477 0.454 0.241 -0.222 RESID 35 (W): 1.403 -0.778 -0.218 1.812 -0.643 0.085 RESID 36 (R): 1.535 0.089 ----- 0.005 -0.409 0.076 RESID 37 (P): ----- 0.740 -0.134 -0.551 -0.565 ----- RESID 38 (L): -1.051 0.577 1.973 -1.311 -0.324 -1.377 RESID 39 (D): -2.855 -0.210 -1.684 -0.767 0.867 0.785 RESID 40 (C): -2.136 0.125 -1.044 -4.005 13.528 0.013 RESID 41 (R): 5.336 -0.019 -0.009 0.480 -1.374 -0.296 RESID 42 (C): 1.233 0.313 -0.036 -2.907 18.676 0.209 RESID 43 (L): 1.278 -0.252 1.184 0.284 -1.011 0.764 RESID 44 (K): 0.590 -0.131 0.121 0.401 -0.088 0.182 RESID 45 (S): -2.950 0.095 -0.479 -0.289 1.987 -0.572 RESID 46 (G): -4.292 ----- -0.008 0.227 ----- -0.030 RESID 47 (F): -0.398 -0.258 -0.493 2.486 0.267 1.435 RESID 48 (F): 0.458 -0.123 -0.908 -0.975 1.082 0.323 RESID 49 (S): -3.739 -0.045 0.335 0.304 1.597 0.588 RESID 50 (S): -3.374 0.268 -0.979 -0.170 1.154 -0.032 RESID 51 (K): -3.178 0.009 -0.164 0.540 -0.349 0.228 RESID 52 (C): 2.303 0.155 -0.182 -2.141 21.261 0.002 RESID 53 (V): -1.874 0.480 2.093 -0.432 2.249 0.042 RESID 54 (C): -0.987 0.452 0.908 -5.149 15.312 -0.063 RESID 55 (R): 0.184 -0.011 -0.464 -0.411 1.104 0.601 RESID 56 (D): -5.364 0.329 -0.491 -0.549 -1.198 1.061 DATA CS_STAT_INFO N RMS: 3.000 ppm Count: 52 Average Difference: 0.479 +/- 2.990 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 60 Average Difference: -0.053 +/- 0.342 ppm DATA CS_STAT_INFO C RMS: 1.059 ppm Count: 52 Average Difference: 0.113 +/- 1.063 ppm DATA CS_STAT_INFO CA RMS: 1.529 ppm Count: 55 Average Difference: 0.243 +/- 1.524 ppm DATA CS_STAT_INFO CB RMS: 6.227 ppm Count: 49 Average Difference: -2.465 +/- 5.777 ppm DATA CS_STAT_INFO HN RMS: 0.596 ppm Count: 52 Average Difference: -0.169 +/- 0.577 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.746 124.746 127.449 -2.703 RESID 2 (A): HA 4.227 4.227 4.208 0.019 RESID 2 (A): C 176.106 176.106 176.179 -0.073 RESID 2 (A): CA 52.504 52.504 52.308 0.196 RESID 2 (A): CB 19.016 19.016 19.085 -0.069 RESID 2 (A): H 8.421 8.421 8.194 0.227 RESID 3 (K): N 120.527 120.527 119.903 0.624 RESID 3 (K): HA 4.336 4.336 4.396 -0.060 RESID 3 (K): C 175.343 175.343 175.433 -0.090 RESID 3 (K): CA 54.848 54.848 54.851 -0.003 RESID 3 (K): CB 34.392 34.392 34.897 -0.505 RESID 3 (K): H 8.275 8.275 8.551 -0.276 RESID 4 (D): N 120.351 120.351 120.908 -0.557 RESID 4 (D): HA 4.377 4.377 4.308 0.069 RESID 4 (D): C 177.084 177.084 177.322 -0.238 RESID 4 (D): CA 55.908 55.908 55.680 0.228 RESID 4 (D): CB 41.206 41.206 40.442 0.764 RESID 4 (D): H 8.288 8.288 8.390 -0.102 RESID 5 (G): N 113.320 113.320 114.851 -1.531 RESID 5 (G): C 174.205 174.205 173.420 0.785 RESID 5 (G): CA 45.496 45.496 44.718 0.778 RESID 5 (G): H 8.823 8.823 8.816 0.007 RESID 6 (D): N 121.054 121.054 120.825 0.229 RESID 6 (D): HA 4.641 4.641 5.126 -0.485 RESID 6 (D): C 175.139 175.139 175.087 0.052 RESID 6 (D): CA 55.022 55.022 54.006 1.016 RESID 6 (D): CB 41.095 41.095 43.032 -1.938 RESID 6 (D): H 8.291 8.291 7.667 0.624 RESID 7 (V): N 110.156 110.156 117.654 -7.498 RESID 7 (V): HA 5.505 5.505 5.266 0.239 RESID 7 (V): C 175.917 175.917 174.335 1.582 RESID 7 (V): CA 59.486 59.486 59.452 0.034 RESID 7 (V): CB 37.503 37.503 36.054 1.449 RESID 7 (V): H 8.242 8.242 8.276 -0.034 RESID 8 (E): N 119.824 119.824 121.617 -1.793 RESID 8 (E): HA 4.708 4.708 4.720 -0.012 RESID 8 (E): C 175.138 175.138 175.723 -0.585 RESID 8 (E): CA 55.018 55.018 54.682 0.336 RESID 8 (E): CB 32.660 32.660 33.281 -0.621 RESID 8 (E): H 8.428 8.428 8.911 -0.483 RESID 9 (G): N 112.265 112.265 111.118 1.147 RESID 9 (G): CA 44.687 44.687 44.473 0.214 RESID 9 (G): H 8.498 8.498 8.057 0.441 RESID 10 (P): HA 4.453 4.453 4.506 -0.053 RESID 10 (P): C 175.902 175.902 176.823 -0.921 RESID 10 (P): CA 62.256 62.256 62.815 -0.559 RESID 10 (P): CB 32.312 32.312 32.185 0.126 RESID 11 (A): N 123.340 123.340 125.139 -1.799 RESID 11 (A): HA 4.161 4.161 4.117 0.044 RESID 11 (A): C 179.442 179.442 178.252 1.190 RESID 11 (A): CA 53.666 53.666 53.246 0.420 RESID 11 (A): CB 17.902 17.902 18.618 -0.716 RESID 11 (A): H 8.424 8.424 8.444 -0.020 RESID 12 (G): N 111.386 111.386 111.987 -0.601 RESID 12 (G): C 174.908 174.908 175.041 -0.133 RESID 12 (G): CA 45.155 45.155 44.491 0.664 RESID 12 (G): H 8.795 8.795 8.627 0.168 RESID 13 (C): N 118.593 118.593 117.248 1.345 RESID 13 (C): HA 4.575 4.575 4.526 0.049 RESID 13 (C): C 173.390 173.390 174.489 -1.099 RESID 13 (C): CA 55.412 55.412 57.964 -2.552 RESID 13 (C): CB 40.858 40.858 28.633 12.226 RESID 13 (C): H 8.051 8.051 7.762 0.289 RESID 14 (K): N 120.527 120.527 121.645 -1.118 RESID 14 (K): HA 4.413 4.413 4.465 -0.052 RESID 14 (K): C 174.523 174.523 175.444 -0.921 RESID 14 (K): CA 56.695 56.695 56.028 0.667 RESID 14 (K): CB 34.840 34.840 33.404 1.436 RESID 14 (K): H 8.661 8.661 8.131 0.530 RESID 15 (K): N 120.000 120.000 118.623 1.377 RESID 15 (K): HA 4.045 4.045 4.627 -0.582 RESID 15 (K): C 174.446 174.446 174.990 -0.544 RESID 15 (K): CA 55.806 55.806 54.429 1.377 RESID 15 (K): CB 34.975 34.975 36.083 -1.108 RESID 15 (K): H 7.335 7.335 8.208 -0.873 RESID 16 (Y): N 118.242 118.242 121.839 -3.597 RESID 16 (Y): HA 3.609 3.609 4.070 -0.461 RESID 16 (Y): C 176.146 176.146 176.025 0.121 RESID 16 (Y): CA 59.985 59.985 61.181 -1.196 RESID 16 (Y): CB 39.182 39.182 38.807 0.375 RESID 16 (Y): H 9.183 9.183 8.240 0.943 RESID 17 (D): N 123.164 123.164 121.683 1.481 RESID 17 (D): HA 4.089 4.089 3.928 0.161 RESID 17 (D): C 174.793 174.793 174.432 0.361 RESID 17 (D): CA 55.382 55.382 55.281 0.101 RESID 17 (D): CB 39.934 39.934 39.019 0.915 RESID 17 (D): H 9.185 9.185 8.030 1.155 RESID 18 (V): N 121.230 121.230 115.972 5.258 RESID 18 (V): HA 3.969 3.969 4.196 -0.227 RESID 18 (V): C 175.615 175.615 175.043 0.572 RESID 18 (V): CA 62.527 62.527 60.142 2.385 RESID 18 (V): CB 31.705 31.705 36.723 -5.018 RESID 18 (V): H 7.873 7.873 7.518 0.355 RESID 19 (E): N 126.328 126.328 124.069 2.259 RESID 19 (E): HA 4.851 4.851 4.441 0.410 RESID 19 (E): C 175.883 175.883 176.090 -0.207 RESID 19 (E): CA 57.427 57.427 57.571 -0.144 RESID 19 (E): CB 29.543 29.543 30.765 -1.222 RESID 19 (E): H 8.437 8.437 8.509 -0.072 RESID 20 (C): N 117.715 117.715 120.247 -2.532 RESID 20 (C): HA 4.920 4.920 5.044 -0.124 RESID 20 (C): C 172.746 172.746 173.709 -0.963 RESID 20 (C): CA 53.849 53.849 55.698 -1.849 RESID 20 (C): CB 45.604 45.604 30.787 14.817 RESID 20 (C): H 8.357 8.357 8.580 -0.223 RESID 21 (D): N 119.297 119.297 121.872 -2.575 RESID 21 (D): HA 4.780 4.780 4.850 -0.070 RESID 21 (D): C 175.903 175.903 177.014 -1.111 RESID 21 (D): CA 53.839 53.839 53.522 0.317 RESID 21 (D): H 8.077 8.077 8.640 -0.563 RESID 22 (S): N 113.751 113.751 119.529 -5.778 RESID 22 (S): HA 4.066 4.066 4.155 -0.089 RESID 22 (S): C 175.610 175.610 174.632 0.978 RESID 22 (S): CA 59.986 59.986 58.333 1.653 RESID 22 (S): CB 63.377 63.377 62.861 0.516 RESID 22 (S): H 8.477 8.477 9.052 -0.575 RESID 23 (G): N 112.441 112.441 106.904 5.537 RESID 23 (G): C 175.341 175.341 174.083 1.258 RESID 23 (G): CA 45.625 45.625 45.773 -0.148 RESID 23 (G): H 8.666 8.666 8.383 0.283 RESID 24 (E): N 115.429 115.429 119.814 -4.385 RESID 24 (E): HA 4.320 4.320 4.508 -0.188 RESID 24 (E): CA 56.875 56.875 55.779 1.096 RESID 24 (E): CB 32.969 32.969 31.263 1.706 RESID 24 (E): H 7.852 7.852 7.851 0.001 RESID 25 (C): HA 4.880 4.880 4.735 0.145 RESID 25 (C): C 175.605 175.605 175.090 0.515 RESID 25 (C): CA 56.417 56.417 58.409 -1.992 RESID 25 (C): CB 40.007 40.007 28.532 11.475 RESID 26 (C): N 122.988 122.988 121.965 1.023 RESID 26 (C): HA 4.569 4.569 4.253 0.316 RESID 26 (C): C 172.335 172.335 176.098 -3.763 RESID 26 (C): CA 55.441 55.441 60.420 -4.979 RESID 26 (C): CB 38.977 38.977 28.984 9.993 RESID 26 (C): H 9.987 9.987 8.804 1.183 RESID 27 (Q): N 119.472 119.472 120.270 -0.798 RESID 27 (Q): HA 4.156 4.156 4.045 0.111 RESID 27 (Q): C 178.958 178.958 176.912 2.046 RESID 27 (Q): CA 59.397 59.397 58.650 0.747 RESID 27 (Q): CB 29.134 29.134 29.479 -0.345 RESID 27 (Q): H 8.129 8.129 8.310 -0.181 RESID 28 (K): N 111.211 111.211 114.481 -3.270 RESID 28 (K): HA 5.398 5.398 4.854 0.544 RESID 28 (K): C 174.506 174.506 174.271 0.235 RESID 28 (K): CA 54.717 54.717 55.683 -0.966 RESID 28 (K): CB 40.222 40.222 37.231 2.991 RESID 28 (K): H 7.945 7.945 7.490 0.455 RESID 29 (Q): N 120.527 120.527 119.547 0.980 RESID 29 (Q): HA 5.273 5.273 5.180 0.093 RESID 29 (Q): C 173.392 173.392 173.993 -0.601 RESID 29 (Q): CA 54.499 54.499 55.041 -0.542 RESID 29 (Q): CB 32.993 32.993 33.461 -0.468 RESID 29 (Q): H 9.096 9.096 9.130 -0.034 RESID 30 (Y): N 130.371 130.371 127.287 3.084 RESID 30 (Y): HA 3.824 3.824 4.014 -0.190 RESID 30 (Y): C 173.213 173.213 173.319 -0.106 RESID 30 (Y): CA 58.018 58.018 58.092 -0.074 RESID 30 (Y): CB 35.574 35.574 37.569 -1.995 RESID 30 (Y): H 8.378 8.378 8.513 -0.135 RESID 31 (L): N 132.129 132.129 125.531 6.598 RESID 31 (L): HA 3.855 3.855 4.467 -0.612 RESID 31 (L): C 174.716 174.716 175.744 -1.028 RESID 31 (L): CA 52.890 52.890 53.815 -0.925 RESID 31 (L): CB 46.322 46.322 45.551 0.771 RESID 31 (L): H 8.015 8.015 8.347 -0.332 RESID 32 (W): N 126.855 126.855 120.751 6.104 RESID 32 (W): HA 3.674 3.674 4.233 -0.559 RESID 32 (W): C 176.444 176.444 175.798 0.646 RESID 32 (W): CA 57.808 57.808 57.666 0.141 RESID 32 (W): CB 24.551 24.551 26.983 -2.432 RESID 32 (W): H 8.835 8.835 8.556 0.279 RESID 33 (Y): N 109.453 109.453 112.653 -3.200 RESID 33 (Y): HA 3.441 3.441 3.438 0.003 RESID 33 (Y): C 173.802 173.802 174.646 -0.844 RESID 33 (Y): CA 59.804 59.804 59.042 0.762 RESID 33 (Y): CB 35.213 35.213 37.097 -1.884 RESID 33 (Y): H 8.021 8.021 7.991 0.030 RESID 34 (K): N 116.660 116.660 117.765 -1.105 RESID 34 (K): HA 4.415 4.415 4.564 -0.149 RESID 34 (K): C 174.545 174.545 174.396 0.149 RESID 34 (K): CA 55.268 55.268 55.589 -0.321 RESID 34 (K): CB 37.142 37.142 36.521 0.621 RESID 34 (K): H 6.799 6.799 6.677 0.122 RESID 35 (W): N 122.637 122.637 124.456 -1.819 RESID 35 (W): HA 4.565 4.565 4.981 -0.416 RESID 35 (W): C 176.720 176.720 176.828 -0.108 RESID 35 (W): CA 58.264 58.264 57.836 0.428 RESID 35 (W): CB 29.346 29.346 29.230 0.117 RESID 35 (W): H 8.786 8.786 9.085 -0.299 RESID 36 (R): N 125.976 125.976 124.800 1.176 RESID 36 (R): HA 5.133 5.133 5.002 0.131 RESID 36 (R): CA 53.125 53.125 53.177 -0.052 RESID 36 (R): CB 31.094 31.094 31.405 -0.311 RESID 36 (R): H 9.128 9.128 8.974 0.154 RESID 37 (P): HA 5.364 5.364 4.585 0.779 RESID 37 (P): C 175.961 175.961 176.019 -0.058 RESID 37 (P): CA 62.020 62.020 62.618 -0.598 RESID 37 (P): CB 32.149 32.149 32.747 -0.598 RESID 38 (L): N 116.660 116.660 118.263 -1.603 RESID 38 (L): HA 5.613 5.613 5.147 0.466 RESID 38 (L): C 177.828 177.828 175.988 1.840 RESID 38 (L): CA 52.488 52.488 53.612 -1.124 RESID 38 (L): CB 45.969 45.969 45.936 0.033 RESID 38 (L): H 7.047 7.047 8.473 -1.426 RESID 39 (D): N 117.187 117.187 120.676 -3.489 RESID 39 (D): HA 4.665 4.665 4.816 -0.151 RESID 39 (D): C 173.855 173.855 175.163 -1.308 RESID 39 (D): CA 53.115 53.115 53.203 -0.088 RESID 39 (D): CB 44.870 44.870 44.424 0.446 RESID 39 (D): H 9.136 9.136 8.636 0.500 RESID 40 (C): N 122.812 122.812 123.948 -1.136 RESID 40 (C): HA 4.645 4.645 4.502 0.143 RESID 40 (C): C 173.638 173.638 174.923 -1.285 RESID 40 (C): CA 56.149 56.149 59.249 -3.100 RESID 40 (C): CB 38.887 38.887 25.051 13.836 RESID 40 (C): H 8.704 8.704 9.021 -0.317 RESID 41 (R): N 131.953 131.953 125.592 6.361 RESID 41 (R): HA 4.686 4.686 4.688 -0.002 RESID 41 (R): C 175.082 175.082 175.015 0.067 RESID 41 (R): CA 54.050 54.050 54.184 -0.133 RESID 41 (R): CB 32.462 32.462 33.467 -1.005 RESID 41 (R): H 8.742 8.742 9.047 -0.305 RESID 42 (C): N 123.340 123.340 122.886 0.454 RESID 42 (C): HA 5.216 5.216 4.722 0.494 RESID 42 (C): C 174.439 174.439 174.420 0.019 RESID 42 (C): CA 55.531 55.531 57.928 -2.397 RESID 42 (C): CB 44.384 44.384 26.035 18.349 RESID 42 (C): H 8.945 8.945 8.753 0.192 RESID 43 (L): N 125.976 125.976 124.281 1.695 RESID 43 (L): HA 4.544 4.544 4.851 -0.307 RESID 43 (L): C 176.723 176.723 175.392 1.331 RESID 43 (L): CA 54.458 54.458 53.847 0.611 RESID 43 (L): CB 43.516 43.516 44.013 -0.497 RESID 43 (L): H 8.722 8.722 8.525 0.197 RESID 44 (K): N 122.285 122.285 120.902 1.383 RESID 44 (K): HA 4.521 4.521 4.690 -0.169 RESID 44 (K): C 176.254 176.254 176.621 -0.367 RESID 44 (K): CA 56.395 56.395 56.047 0.348 RESID 44 (K): CB 33.171 33.171 33.394 -0.223 RESID 44 (K): H 8.577 8.577 8.372 0.205 RESID 45 (S): N 117.715 117.715 118.787 -1.072 RESID 45 (S): HA 4.562 4.562 4.576 -0.014 RESID 45 (S): C 174.264 174.264 175.000 -0.736 RESID 45 (S): CA 57.318 57.318 57.524 -0.206 RESID 45 (S): CB 64.221 64.221 63.144 1.077 RESID 45 (S): H 8.254 8.254 8.855 -0.601 RESID 46 (G): N 111.386 111.386 112.578 -1.192 RESID 46 (G): C 174.068 174.068 174.382 -0.314 RESID 46 (G): CA 45.310 45.310 46.012 -0.702 RESID 46 (G): H 8.405 8.405 8.538 -0.133 RESID 47 (F): N 120.703 120.703 117.546 3.157 RESID 47 (F): HA 4.364 4.364 4.423 -0.059 RESID 47 (F): C 176.313 176.313 175.595 0.718 RESID 47 (F): CA 58.892 58.892 56.191 2.701 RESID 47 (F): CB 39.249 39.249 40.920 -1.671 RESID 47 (F): H 8.362 8.362 7.738 0.624 RESID 48 (F): N 117.363 117.363 121.487 -4.124 RESID 48 (F): HA 4.670 4.670 4.335 0.335 RESID 48 (F): C 175.325 175.325 175.395 -0.070 RESID 48 (F): CA 57.687 57.687 59.511 -1.824 RESID 48 (F): CB 39.669 39.669 39.178 0.491 RESID 48 (F): H 8.316 8.316 7.605 0.711 RESID 49 (S): N 114.726 114.726 113.288 1.438 RESID 49 (S): HA 4.498 4.498 4.828 -0.330 RESID 49 (S): C 174.190 174.190 172.923 1.267 RESID 49 (S): CA 58.441 58.441 57.066 1.375 RESID 49 (S): CB 64.234 64.234 65.955 -1.721 RESID 49 (S): H 7.831 7.831 7.474 0.357 RESID 50 (S): N 117.363 117.363 116.023 1.340 RESID 50 (S): HA 4.682 4.682 4.739 -0.057 RESID 50 (S): C 173.200 173.200 173.606 -0.406 RESID 50 (S): CA 58.394 58.394 57.569 0.825 RESID 50 (S): CB 64.843 64.843 64.387 0.456 RESID 50 (S): H 8.396 8.396 8.429 -0.033 RESID 51 (K): N 122.812 122.812 127.052 -4.240 RESID 51 (K): HA 4.528 4.528 4.657 -0.129 RESID 51 (K): C 175.239 175.239 175.285 -0.046 RESID 51 (K): CA 55.759 55.759 55.552 0.207 RESID 51 (K): CB 34.450 34.450 34.665 -0.215 RESID 51 (K): H 8.453 8.453 8.522 -0.069 RESID 52 (C): N 124.922 124.922 124.394 0.528 RESID 52 (C): HA 5.525 5.525 5.269 0.256 RESID 52 (C): C 174.345 174.345 174.355 -0.010 RESID 52 (C): CA 55.786 55.786 58.312 -2.526 RESID 52 (C): CB 47.500 47.500 26.073 21.427 RESID 52 (C): H 8.828 8.828 8.923 -0.095 RESID 53 (V): N 117.187 117.187 119.134 -1.947 RESID 53 (V): HA 5.011 5.011 4.710 0.301 RESID 53 (V): C 176.396 176.396 174.723 1.673 RESID 53 (V): CA 59.190 59.190 59.323 -0.133 RESID 53 (V): CB 37.293 37.293 34.680 2.613 RESID 53 (V): H 8.625 8.625 8.622 0.003 RESID 54 (C): N 120.703 120.703 121.962 -1.259 RESID 54 (C): HA 5.012 5.012 4.332 0.680 RESID 54 (C): C 175.637 175.637 174.338 1.299 RESID 54 (C): CA 55.432 55.432 60.929 -5.497 RESID 54 (C): CB 40.268 40.268 25.448 14.820 RESID 54 (C): H 8.072 8.072 8.392 -0.320 RESID 55 (R): N 124.922 124.922 123.481 1.441 RESID 55 (R): HA 4.853 4.853 4.713 0.140 RESID 55 (R): C 174.029 174.029 174.307 -0.278 RESID 55 (R): CA 53.194 53.194 53.978 -0.784 RESID 55 (R): CB 35.049 35.049 34.656 0.393 RESID 55 (R): H 9.378 9.378 8.728 0.650 RESID 56 (D): N 117.011 117.011 121.377 -4.366 RESID 56 (D): HA 5.244 5.244 4.777 0.467 RESID 56 (D): C 175.192 175.192 175.425 -0.233 RESID 56 (D): CA 53.525 53.525 53.786 -0.261 RESID 56 (D): CB 39.655 39.655 40.699 -1.044 RESID 56 (D): H 9.693 9.693 8.640 1.053 N HA C CA CB H RESID 3 (K): 0.624 -0.060 -0.090 -0.003 -0.505 -0.276 RESID 4 (D): -0.557 0.069 -0.238 0.228 0.764 -0.102 RESID 5 (G): -1.531 ----- 0.785 0.778 ----- 0.007 RESID 6 (D): 0.229 -0.485 0.052 1.016 -1.938 0.624 RESID 7 (V): -7.498 0.239 1.582 0.034 1.449 -0.034 RESID 8 (E): -1.793 -0.012 -0.585 0.336 -0.621 -0.483 RESID 9 (G): 1.147 ----- ----- 0.214 ----- 0.441 RESID 10 (P): ----- -0.053 -0.921 -0.559 0.126 ----- RESID 11 (A): -1.799 0.044 1.190 0.420 -0.716 -0.020 RESID 12 (G): -0.601 ----- -0.133 0.664 ----- 0.168 RESID 13 (C): 1.345 0.049 -1.099 -2.552 12.226 0.289 RESID 14 (K): -1.118 -0.052 -0.921 0.667 1.436 0.530 RESID 15 (K): 1.377 -0.582 -0.544 1.377 -1.108 -0.873 RESID 16 (Y): -3.597 -0.461 0.121 -1.196 0.375 0.943 RESID 17 (D): 1.481 0.161 0.361 0.101 0.915 1.155 RESID 18 (V): 5.258 -0.227 0.572 2.385 -5.018 0.355 RESID 19 (E): 2.259 0.410 -0.207 -0.144 -1.222 -0.072 RESID 20 (C): -2.532 -0.124 -0.963 -1.849 14.817 -0.223 RESID 21 (D): -2.575 -0.070 -1.111 0.317 ----- -0.563 RESID 22 (S): -5.778 -0.089 0.978 1.653 0.516 -0.575 RESID 23 (G): 5.537 ----- 1.258 -0.148 ----- 0.283 RESID 24 (E): -4.385 -0.188 ----- 1.096 1.706 0.001 RESID 25 (C): ----- 0.145 0.515 -1.992 11.475 ----- RESID 26 (C): 1.023 0.316 -3.763 -4.979 9.993 1.183 RESID 27 (Q): -0.798 0.111 2.046 0.747 -0.345 -0.181 RESID 28 (K): -3.270 0.544 0.235 -0.966 2.991 0.455 RESID 29 (Q): 0.980 0.093 -0.601 -0.542 -0.468 -0.034 RESID 30 (Y): 3.084 -0.190 -0.106 -0.074 -1.995 -0.135 RESID 31 (L): 6.598 -0.612 -1.028 -0.925 0.771 -0.332 RESID 32 (W): 6.104 -0.559 0.646 0.141 -2.432 0.279 RESID 33 (Y): -3.200 0.003 -0.844 0.762 -1.884 0.030 RESID 34 (K): -1.105 -0.149 0.149 -0.321 0.621 0.122 RESID 35 (W): -1.819 -0.416 -0.108 0.428 0.117 -0.299 RESID 36 (R): 1.176 0.131 ----- -0.052 -0.311 0.154 RESID 37 (P): ----- 0.779 -0.058 -0.598 -0.598 ----- RESID 38 (L): -1.603 0.466 1.840 -1.124 0.033 -1.426 RESID 39 (D): -3.489 -0.151 -1.308 -0.088 0.446 0.500 RESID 40 (C): -1.136 0.143 -1.285 -3.100 13.836 -0.317 RESID 41 (R): 6.361 -0.002 0.067 -0.133 -1.005 -0.305 RESID 42 (C): 0.454 0.494 0.019 -2.397 18.349 0.192 RESID 43 (L): 1.695 -0.307 1.331 0.611 -0.497 0.197 RESID 44 (K): 1.383 -0.169 -0.367 0.348 -0.223 0.205 RESID 45 (S): -1.072 -0.014 -0.736 -0.206 1.077 -0.601 RESID 46 (G): -1.192 ----- -0.314 -0.702 ----- -0.133 RESID 47 (F): 3.157 -0.059 0.718 2.701 -1.671 0.624 RESID 48 (F): -4.124 0.335 -0.070 -1.824 0.491 0.711 RESID 49 (S): 1.438 -0.330 1.267 1.375 -1.721 0.357 RESID 50 (S): 1.340 -0.057 -0.406 0.825 0.456 -0.033 RESID 51 (K): -4.240 -0.129 -0.046 0.207 -0.215 -0.069 RESID 52 (C): 0.528 0.256 -0.010 -2.526 21.427 -0.095 RESID 53 (V): -1.947 0.301 1.673 -0.133 2.613 0.003 RESID 54 (C): -1.259 0.680 1.299 -5.497 14.820 -0.320 RESID 55 (R): 1.441 0.140 -0.278 -0.784 0.393 0.650 RESID 56 (D): -4.366 0.467 -0.233 -0.261 -1.044 1.053 DATA CS_STAT_INFO N RMS: 3.049 ppm Count: 52 Average Difference: 0.290 +/- 3.065 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 60 Average Difference: -0.067 +/- 0.323 ppm DATA CS_STAT_INFO C RMS: 0.989 ppm Count: 52 Average Difference: -0.005 +/- 0.999 ppm DATA CS_STAT_INFO CA RMS: 1.521 ppm Count: 55 Average Difference: 0.292 +/- 1.506 ppm DATA CS_STAT_INFO CB RMS: 6.211 ppm Count: 49 Average Difference: -2.217 +/- 5.862 ppm DATA CS_STAT_INFO HN RMS: 0.497 ppm Count: 52 Average Difference: -0.082 +/- 0.495 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.746 124.746 127.573 -2.827 RESID 2 (A): HA 4.227 4.227 4.809 -0.582 RESID 2 (A): C 176.106 176.106 176.378 -0.272 RESID 2 (A): CA 52.504 52.504 51.194 1.310 RESID 2 (A): CB 19.016 19.016 19.268 -0.252 RESID 2 (A): H 8.421 8.421 8.253 0.168 RESID 3 (K): N 120.527 120.527 116.848 3.679 RESID 3 (K): HA 4.336 4.336 4.402 -0.066 RESID 3 (K): C 175.343 175.343 174.685 0.658 RESID 3 (K): CA 54.848 54.848 55.087 -0.239 RESID 3 (K): CB 34.392 34.392 34.548 -0.156 RESID 3 (K): H 8.275 8.275 7.917 0.358 RESID 4 (D): N 120.351 120.351 121.902 -1.551 RESID 4 (D): HA 4.377 4.377 4.362 0.015 RESID 4 (D): C 177.084 177.084 177.543 -0.459 RESID 4 (D): CA 55.908 55.908 55.917 -0.009 RESID 4 (D): CB 41.206 41.206 39.729 1.477 RESID 4 (D): H 8.288 8.288 8.517 -0.229 RESID 5 (G): N 113.320 113.320 114.093 -0.773 RESID 5 (G): C 174.205 174.205 174.546 -0.341 RESID 5 (G): CA 45.496 45.496 44.789 0.707 RESID 5 (G): H 8.823 8.823 8.654 0.169 RESID 6 (D): N 121.054 121.054 124.324 -3.270 RESID 6 (D): HA 4.641 4.641 4.779 -0.138 RESID 6 (D): C 175.139 175.139 175.732 -0.593 RESID 6 (D): CA 55.022 55.022 56.047 -1.024 RESID 6 (D): CB 41.095 41.095 41.077 0.018 RESID 6 (D): H 8.291 8.291 8.011 0.280 RESID 7 (V): N 110.156 110.156 116.829 -6.673 RESID 7 (V): HA 5.505 5.505 5.394 0.111 RESID 7 (V): C 175.917 175.917 174.891 1.026 RESID 7 (V): CA 59.486 59.486 59.011 0.475 RESID 7 (V): CB 37.503 37.503 35.941 1.562 RESID 7 (V): H 8.242 8.242 8.085 0.157 RESID 8 (E): N 119.824 119.824 121.075 -1.251 RESID 8 (E): HA 4.708 4.708 4.623 0.085 RESID 8 (E): C 175.138 175.138 175.349 -0.211 RESID 8 (E): CA 55.018 55.018 55.120 -0.102 RESID 8 (E): CB 32.660 32.660 33.063 -0.403 RESID 8 (E): H 8.428 8.428 8.868 -0.440 RESID 9 (G): N 112.265 112.265 110.176 2.089 RESID 9 (G): CA 44.687 44.687 44.291 0.396 RESID 9 (G): H 8.498 8.498 8.322 0.176 RESID 10 (P): HA 4.453 4.453 4.509 -0.056 RESID 10 (P): C 175.902 175.902 176.717 -0.815 RESID 10 (P): CA 62.256 62.256 62.799 -0.543 RESID 10 (P): CB 32.312 32.312 32.222 0.090 RESID 11 (A): N 123.340 123.340 124.788 -1.448 RESID 11 (A): HA 4.161 4.161 4.122 0.039 RESID 11 (A): C 179.442 179.442 178.219 1.223 RESID 11 (A): CA 53.666 53.666 53.215 0.452 RESID 11 (A): CB 17.902 17.902 18.627 -0.725 RESID 11 (A): H 8.424 8.424 8.427 -0.003 RESID 12 (G): N 111.386 111.386 111.502 -0.116 RESID 12 (G): C 174.908 174.908 174.914 -0.006 RESID 12 (G): CA 45.155 45.155 44.530 0.625 RESID 12 (G): H 8.795 8.795 8.604 0.191 RESID 13 (C): N 118.593 118.593 117.597 0.996 RESID 13 (C): HA 4.575 4.575 4.637 -0.062 RESID 13 (C): C 173.390 173.390 174.824 -1.434 RESID 13 (C): CA 55.412 55.412 57.237 -1.825 RESID 13 (C): CB 40.858 40.858 29.064 11.794 RESID 13 (C): H 8.051 8.051 7.792 0.259 RESID 14 (K): N 120.527 120.527 121.101 -0.574 RESID 14 (K): HA 4.413 4.413 4.538 -0.125 RESID 14 (K): C 174.523 174.523 176.064 -1.541 RESID 14 (K): CA 56.695 56.695 55.935 0.760 RESID 14 (K): CB 34.840 34.840 33.544 1.296 RESID 14 (K): H 8.661 8.661 8.383 0.278 RESID 15 (K): N 120.000 120.000 118.155 1.845 RESID 15 (K): HA 4.045 4.045 4.638 -0.593 RESID 15 (K): C 174.446 174.446 175.057 -0.611 RESID 15 (K): CA 55.806 55.806 54.511 1.295 RESID 15 (K): CB 34.975 34.975 35.951 -0.976 RESID 15 (K): H 7.335 7.335 8.397 -1.062 RESID 16 (Y): N 118.242 118.242 121.427 -3.185 RESID 16 (Y): HA 3.609 3.609 4.231 -0.622 RESID 16 (Y): C 176.146 176.146 176.482 -0.336 RESID 16 (Y): CA 59.985 59.985 60.433 -0.448 RESID 16 (Y): CB 39.182 39.182 38.669 0.513 RESID 16 (Y): H 9.183 9.183 7.994 1.189 RESID 17 (D): N 123.164 123.164 121.885 1.279 RESID 17 (D): HA 4.089 4.089 3.929 0.160 RESID 17 (D): C 174.793 174.793 174.321 0.472 RESID 17 (D): CA 55.382 55.382 55.342 0.040 RESID 17 (D): CB 39.934 39.934 39.542 0.392 RESID 17 (D): H 9.185 9.185 8.163 1.022 RESID 18 (V): N 121.230 121.230 115.985 5.245 RESID 18 (V): HA 3.969 3.969 4.192 -0.223 RESID 18 (V): C 175.615 175.615 175.244 0.371 RESID 18 (V): CA 62.527 62.527 60.856 1.671 RESID 18 (V): CB 31.705 31.705 36.643 -4.938 RESID 18 (V): H 7.873 7.873 7.589 0.284 RESID 19 (E): N 126.328 126.328 124.081 2.247 RESID 19 (E): HA 4.851 4.851 4.550 0.301 RESID 19 (E): C 175.883 175.883 176.262 -0.379 RESID 19 (E): CA 57.427 57.427 57.619 -0.192 RESID 19 (E): CB 29.543 29.543 30.788 -1.245 RESID 19 (E): H 8.437 8.437 8.585 -0.148 RESID 20 (C): N 117.715 117.715 119.556 -1.841 RESID 20 (C): HA 4.920 4.920 5.032 -0.112 RESID 20 (C): C 172.746 172.746 173.901 -1.155 RESID 20 (C): CA 53.849 53.849 55.919 -2.070 RESID 20 (C): CB 45.604 45.604 30.743 14.861 RESID 20 (C): H 8.357 8.357 8.562 -0.205 RESID 21 (D): N 119.297 119.297 121.931 -2.634 RESID 21 (D): HA 4.780 4.780 4.843 -0.063 RESID 21 (D): C 175.903 175.903 177.050 -1.147 RESID 21 (D): CA 53.839 53.839 54.035 -0.196 RESID 21 (D): H 8.077 8.077 8.606 -0.529 RESID 22 (S): N 113.751 113.751 119.153 -5.402 RESID 22 (S): HA 4.066 4.066 4.166 -0.100 RESID 22 (S): C 175.610 175.610 174.670 0.940 RESID 22 (S): CA 59.986 59.986 58.376 1.610 RESID 22 (S): CB 63.377 63.377 62.969 0.408 RESID 22 (S): H 8.477 8.477 9.061 -0.584 RESID 23 (G): N 112.441 112.441 106.785 5.656 RESID 23 (G): C 175.341 175.341 174.172 1.169 RESID 23 (G): CA 45.625 45.625 45.699 -0.074 RESID 23 (G): H 8.666 8.666 8.369 0.297 RESID 24 (E): N 115.429 115.429 119.945 -4.516 RESID 24 (E): HA 4.320 4.320 4.511 -0.191 RESID 24 (E): CA 56.875 56.875 55.758 1.117 RESID 24 (E): CB 32.969 32.969 31.270 1.698 RESID 24 (E): H 7.852 7.852 7.855 -0.003 RESID 25 (C): HA 4.880 4.880 4.718 0.162 RESID 25 (C): C 175.605 175.605 175.121 0.484 RESID 25 (C): CA 56.417 56.417 58.429 -2.012 RESID 25 (C): CB 40.007 40.007 28.559 11.448 RESID 26 (C): N 122.988 122.988 122.356 0.632 RESID 26 (C): HA 4.569 4.569 4.370 0.199 RESID 26 (C): C 172.335 172.335 176.442 -4.107 RESID 26 (C): CA 55.441 55.441 59.955 -4.514 RESID 26 (C): CB 38.977 38.977 28.850 10.127 RESID 26 (C): H 9.987 9.987 8.832 1.155 RESID 27 (Q): N 119.472 119.472 120.440 -0.968 RESID 27 (Q): HA 4.156 4.156 4.094 0.062 RESID 27 (Q): C 178.958 178.958 176.896 2.062 RESID 27 (Q): CA 59.397 59.397 58.321 1.076 RESID 27 (Q): CB 29.134 29.134 29.295 -0.161 RESID 27 (Q): H 8.129 8.129 8.294 -0.165 RESID 28 (K): N 111.211 111.211 114.599 -3.388 RESID 28 (K): HA 5.398 5.398 4.954 0.444 RESID 28 (K): C 174.506 174.506 174.700 -0.194 RESID 28 (K): CA 54.717 54.717 55.571 -0.854 RESID 28 (K): CB 40.222 40.222 37.380 2.842 RESID 28 (K): H 7.945 7.945 7.489 0.456 RESID 29 (Q): N 120.527 120.527 118.684 1.843 RESID 29 (Q): HA 5.273 5.273 5.387 -0.114 RESID 29 (Q): C 173.392 173.392 173.778 -0.386 RESID 29 (Q): CA 54.499 54.499 54.730 -0.231 RESID 29 (Q): CB 32.993 32.993 33.741 -0.748 RESID 29 (Q): H 9.096 9.096 9.248 -0.152 RESID 30 (Y): N 130.371 130.371 125.261 5.110 RESID 30 (Y): HA 3.824 3.824 4.211 -0.387 RESID 30 (Y): C 173.213 173.213 173.387 -0.174 RESID 30 (Y): CA 58.018 58.018 56.848 1.170 RESID 30 (Y): CB 35.574 35.574 37.623 -2.049 RESID 30 (Y): H 8.378 8.378 8.510 -0.132 RESID 31 (L): N 132.129 132.129 125.696 6.433 RESID 31 (L): HA 3.855 3.855 4.434 -0.579 RESID 31 (L): C 174.716 174.716 175.938 -1.222 RESID 31 (L): CA 52.890 52.890 53.612 -0.722 RESID 31 (L): CB 46.322 46.322 45.145 1.177 RESID 31 (L): H 8.015 8.015 8.517 -0.502 RESID 32 (W): N 126.855 126.855 123.055 3.800 RESID 32 (W): HA 3.674 3.674 4.230 -0.556 RESID 32 (W): C 176.444 176.444 175.543 0.901 RESID 32 (W): CA 57.808 57.808 58.122 -0.314 RESID 32 (W): CB 24.551 24.551 28.381 -3.829 RESID 32 (W): H 8.835 8.835 8.509 0.326 RESID 33 (Y): N 109.453 109.453 114.087 -4.634 RESID 33 (Y): HA 3.441 3.441 3.391 0.050 RESID 33 (Y): C 173.802 173.802 174.748 -0.946 RESID 33 (Y): CA 59.804 59.804 58.867 0.937 RESID 33 (Y): CB 35.213 35.213 36.634 -1.421 RESID 33 (Y): H 8.021 8.021 7.915 0.106 RESID 34 (K): N 116.660 116.660 117.989 -1.329 RESID 34 (K): HA 4.415 4.415 4.668 -0.253 RESID 34 (K): C 174.545 174.545 174.244 0.301 RESID 34 (K): CA 55.268 55.268 54.642 0.626 RESID 34 (K): CB 37.142 37.142 36.090 1.052 RESID 34 (K): H 6.799 6.799 6.807 -0.008 RESID 35 (W): N 122.637 122.637 123.760 -1.123 RESID 35 (W): HA 4.565 4.565 5.297 -0.732 RESID 35 (W): C 176.720 176.720 176.762 -0.042 RESID 35 (W): CA 58.264 58.264 57.315 0.949 RESID 35 (W): CB 29.346 29.346 29.700 -0.354 RESID 35 (W): H 8.786 8.786 8.891 -0.105 RESID 36 (R): N 125.976 125.976 124.411 1.565 RESID 36 (R): HA 5.133 5.133 5.050 0.083 RESID 36 (R): CA 53.125 53.125 53.167 -0.042 RESID 36 (R): CB 31.094 31.094 31.527 -0.433 RESID 36 (R): H 9.128 9.128 8.962 0.166 RESID 37 (P): HA 5.364 5.364 4.838 0.526 RESID 37 (P): C 175.961 175.961 176.074 -0.113 RESID 37 (P): CA 62.020 62.020 62.604 -0.584 RESID 37 (P): CB 32.149 32.149 32.753 -0.604 RESID 38 (L): N 116.660 116.660 117.862 -1.202 RESID 38 (L): HA 5.613 5.613 5.017 0.596 RESID 38 (L): C 177.828 177.828 175.789 2.039 RESID 38 (L): CA 52.488 52.488 53.602 -1.114 RESID 38 (L): CB 45.969 45.969 45.744 0.225 RESID 38 (L): H 7.047 7.047 8.424 -1.377 RESID 39 (D): N 117.187 117.187 120.924 -3.737 RESID 39 (D): HA 4.665 4.665 4.839 -0.174 RESID 39 (D): C 173.855 173.855 174.703 -0.848 RESID 39 (D): CA 53.115 53.115 52.676 0.439 RESID 39 (D): CB 44.870 44.870 44.672 0.198 RESID 39 (D): H 9.136 9.136 8.326 0.810 RESID 40 (C): N 122.812 122.812 123.433 -0.621 RESID 40 (C): HA 4.645 4.645 4.481 0.164 RESID 40 (C): C 173.638 173.638 174.696 -1.058 RESID 40 (C): CA 56.149 56.149 59.802 -3.653 RESID 40 (C): CB 38.887 38.887 24.879 14.008 RESID 40 (C): H 8.704 8.704 8.982 -0.278 RESID 41 (R): N 131.953 131.953 125.739 6.214 RESID 41 (R): HA 4.686 4.686 4.594 0.092 RESID 41 (R): C 175.082 175.082 175.341 -0.259 RESID 41 (R): CA 54.050 54.050 54.736 -0.686 RESID 41 (R): CB 32.462 32.462 32.317 0.145 RESID 41 (R): H 8.742 8.742 8.706 0.036 RESID 42 (C): N 123.340 123.340 123.897 -0.557 RESID 42 (C): HA 5.216 5.216 5.087 0.129 RESID 42 (C): C 174.439 174.439 174.697 -0.258 RESID 42 (C): CA 55.531 55.531 58.148 -2.617 RESID 42 (C): CB 44.384 44.384 25.987 18.397 RESID 42 (C): H 8.945 8.945 8.763 0.182 RESID 43 (L): N 125.976 125.976 125.012 0.964 RESID 43 (L): HA 4.544 4.544 4.972 -0.428 RESID 43 (L): C 176.723 176.723 174.445 2.278 RESID 43 (L): CA 54.458 54.458 54.039 0.419 RESID 43 (L): CB 43.516 43.516 44.457 -0.941 RESID 43 (L): H 8.722 8.722 8.232 0.490 RESID 44 (K): N 122.285 122.285 119.078 3.207 RESID 44 (K): HA 4.521 4.521 4.804 -0.283 RESID 44 (K): C 176.254 176.254 175.864 0.390 RESID 44 (K): CA 56.395 56.395 55.923 0.472 RESID 44 (K): CB 33.171 33.171 34.613 -1.442 RESID 44 (K): H 8.577 8.577 8.128 0.449 RESID 45 (S): N 117.715 117.715 118.292 -0.577 RESID 45 (S): HA 4.562 4.562 4.517 0.045 RESID 45 (S): C 174.264 174.264 174.395 -0.131 RESID 45 (S): CA 57.318 57.318 57.625 -0.307 RESID 45 (S): CB 64.221 64.221 62.913 1.308 RESID 45 (S): H 8.254 8.254 8.811 -0.557 RESID 46 (G): N 111.386 111.386 110.237 1.149 RESID 46 (G): C 174.068 174.068 174.090 -0.022 RESID 46 (G): CA 45.310 45.310 45.928 -0.618 RESID 46 (G): H 8.405 8.405 8.477 -0.072 RESID 47 (F): N 120.703 120.703 117.913 2.790 RESID 47 (F): HA 4.364 4.364 4.640 -0.276 RESID 47 (F): C 176.313 176.313 176.029 0.284 RESID 47 (F): CA 58.892 58.892 56.500 2.392 RESID 47 (F): CB 39.249 39.249 39.845 -0.596 RESID 47 (F): H 8.362 8.362 7.668 0.694 RESID 48 (F): N 117.363 117.363 119.235 -1.872 RESID 48 (F): HA 4.670 4.670 4.753 -0.083 RESID 48 (F): C 175.325 175.325 176.419 -1.094 RESID 48 (F): CA 57.687 57.687 59.326 -1.639 RESID 48 (F): CB 39.669 39.669 39.157 0.512 RESID 48 (F): H 8.316 8.316 8.419 -0.103 RESID 49 (S): N 114.726 114.726 116.276 -1.550 RESID 49 (S): HA 4.498 4.498 4.647 -0.149 RESID 49 (S): C 174.190 174.190 173.760 0.430 RESID 49 (S): CA 58.441 58.441 57.395 1.046 RESID 49 (S): CB 64.234 64.234 63.966 0.268 RESID 49 (S): H 7.831 7.831 8.013 -0.182 RESID 50 (S): N 117.363 117.363 120.849 -3.486 RESID 50 (S): HA 4.682 4.682 4.509 0.173 RESID 50 (S): C 173.200 173.200 174.681 -1.481 RESID 50 (S): CA 58.394 58.394 58.217 0.177 RESID 50 (S): CB 64.843 64.843 64.131 0.712 RESID 50 (S): H 8.396 8.396 8.548 -0.152 RESID 51 (K): N 122.812 122.812 124.785 -1.973 RESID 51 (K): HA 4.528 4.528 4.657 -0.129 RESID 51 (K): C 175.239 175.239 175.555 -0.316 RESID 51 (K): CA 55.759 55.759 55.259 0.500 RESID 51 (K): CB 34.450 34.450 34.654 -0.204 RESID 51 (K): H 8.453 8.453 8.311 0.142 RESID 52 (C): N 124.922 124.922 120.843 4.079 RESID 52 (C): HA 5.525 5.525 5.378 0.147 RESID 52 (C): C 174.345 174.345 174.449 -0.104 RESID 52 (C): CA 55.786 55.786 57.928 -2.142 RESID 52 (C): CB 47.500 47.500 26.659 20.841 RESID 52 (C): H 8.828 8.828 8.942 -0.114 RESID 53 (V): N 117.187 117.187 117.109 0.078 RESID 53 (V): HA 5.011 5.011 4.914 0.097 RESID 53 (V): C 176.396 176.396 174.875 1.521 RESID 53 (V): CA 59.190 59.190 59.031 0.160 RESID 53 (V): CB 37.293 37.293 35.219 2.074 RESID 53 (V): H 8.625 8.625 9.118 -0.493 RESID 54 (C): N 120.703 120.703 122.905 -2.202 RESID 54 (C): HA 5.012 5.012 4.571 0.441 RESID 54 (C): C 175.637 175.637 174.898 0.739 RESID 54 (C): CA 55.432 55.432 59.879 -4.447 RESID 54 (C): CB 40.268 40.268 24.885 15.383 RESID 54 (C): H 8.072 8.072 8.521 -0.449 RESID 55 (R): N 124.922 124.922 124.447 0.475 RESID 55 (R): HA 4.853 4.853 4.946 -0.093 RESID 55 (R): C 174.029 174.029 175.097 -1.068 RESID 55 (R): CA 53.194 53.194 53.412 -0.218 RESID 55 (R): CB 35.049 35.049 34.245 0.804 RESID 55 (R): H 9.378 9.378 8.845 0.533 RESID 56 (D): N 117.011 117.011 122.151 -5.140 RESID 56 (D): HA 5.244 5.244 4.708 0.535 RESID 56 (D): C 175.192 175.192 175.802 -0.610 RESID 56 (D): CA 53.525 53.525 54.199 -0.674 RESID 56 (D): CB 39.655 39.655 40.775 -1.120 RESID 56 (D): H 9.693 9.693 8.709 0.984 N HA C CA CB H RESID 3 (K): 3.679 -0.066 0.658 -0.239 -0.156 0.358 RESID 4 (D): -1.551 0.015 -0.459 -0.009 1.477 -0.229 RESID 5 (G): -0.773 ----- -0.341 0.707 ----- 0.169 RESID 6 (D): -3.270 -0.138 -0.593 -1.024 0.018 0.280 RESID 7 (V): -6.673 0.111 1.026 0.475 1.562 0.157 RESID 8 (E): -1.251 0.085 -0.211 -0.102 -0.403 -0.440 RESID 9 (G): 2.089 ----- ----- 0.396 ----- 0.176 RESID 10 (P): ----- -0.056 -0.815 -0.543 0.090 ----- RESID 11 (A): -1.448 0.039 1.223 0.452 -0.725 -0.003 RESID 12 (G): -0.116 ----- -0.006 0.625 ----- 0.191 RESID 13 (C): 0.996 -0.062 -1.434 -1.825 11.794 0.259 RESID 14 (K): -0.574 -0.125 -1.541 0.760 1.296 0.278 RESID 15 (K): 1.845 -0.593 -0.611 1.295 -0.976 -1.062 RESID 16 (Y): -3.185 -0.622 -0.336 -0.448 0.513 1.189 RESID 17 (D): 1.279 0.160 0.472 0.040 0.392 1.022 RESID 18 (V): 5.245 -0.223 0.371 1.671 -4.938 0.284 RESID 19 (E): 2.247 0.301 -0.379 -0.192 -1.245 -0.148 RESID 20 (C): -1.841 -0.112 -1.155 -2.070 14.861 -0.205 RESID 21 (D): -2.634 -0.063 -1.147 -0.196 ----- -0.529 RESID 22 (S): -5.402 -0.100 0.940 1.610 0.408 -0.584 RESID 23 (G): 5.656 ----- 1.169 -0.074 ----- 0.297 RESID 24 (E): -4.516 -0.191 ----- 1.117 1.698 -0.003 RESID 25 (C): ----- 0.162 0.484 -2.012 11.448 ----- RESID 26 (C): 0.632 0.199 -4.107 -4.514 10.127 1.155 RESID 27 (Q): -0.968 0.062 2.062 1.076 -0.161 -0.165 RESID 28 (K): -3.388 0.444 -0.194 -0.854 2.842 0.456 RESID 29 (Q): 1.843 -0.114 -0.386 -0.231 -0.748 -0.152 RESID 30 (Y): 5.110 -0.387 -0.174 1.170 -2.049 -0.132 RESID 31 (L): 6.433 -0.579 -1.222 -0.722 1.177 -0.502 RESID 32 (W): 3.800 -0.556 0.901 -0.314 -3.829 0.326 RESID 33 (Y): -4.634 0.050 -0.946 0.937 -1.421 0.106 RESID 34 (K): -1.329 -0.253 0.301 0.626 1.052 -0.008 RESID 35 (W): -1.123 -0.732 -0.042 0.949 -0.354 -0.105 RESID 36 (R): 1.565 0.083 ----- -0.042 -0.433 0.166 RESID 37 (P): ----- 0.526 -0.113 -0.584 -0.604 ----- RESID 38 (L): -1.202 0.596 2.039 -1.114 0.225 -1.377 RESID 39 (D): -3.737 -0.174 -0.848 0.439 0.198 0.810 RESID 40 (C): -0.621 0.164 -1.058 -3.653 14.008 -0.278 RESID 41 (R): 6.214 0.092 -0.259 -0.686 0.145 0.036 RESID 42 (C): -0.557 0.129 -0.258 -2.617 18.397 0.182 RESID 43 (L): 0.964 -0.428 2.278 0.419 -0.941 0.490 RESID 44 (K): 3.207 -0.283 0.390 0.472 -1.442 0.449 RESID 45 (S): -0.577 0.045 -0.131 -0.307 1.308 -0.557 RESID 46 (G): 1.149 ----- -0.022 -0.618 ----- -0.072 RESID 47 (F): 2.790 -0.276 0.284 2.392 -0.596 0.694 RESID 48 (F): -1.872 -0.083 -1.094 -1.639 0.512 -0.103 RESID 49 (S): -1.550 -0.149 0.430 1.046 0.268 -0.182 RESID 50 (S): -3.486 0.173 -1.481 0.177 0.712 -0.152 RESID 51 (K): -1.973 -0.129 -0.316 0.500 -0.204 0.142 RESID 52 (C): 4.079 0.147 -0.104 -2.142 20.841 -0.114 RESID 53 (V): 0.078 0.097 1.521 0.160 2.074 -0.493 RESID 54 (C): -2.202 0.441 0.739 -4.447 15.383 -0.449 RESID 55 (R): 0.475 -0.093 -1.068 -0.218 0.804 0.533 RESID 56 (D): -5.140 0.535 -0.610 -0.674 -1.120 0.984 DATA CS_STAT_INFO N RMS: 3.099 ppm Count: 52 Average Difference: 0.174 +/- 3.124 ppm DATA CS_STAT_INFO HA RMS: 0.325 ppm Count: 60 Average Difference: -0.015 +/- 0.327 ppm DATA CS_STAT_INFO C RMS: 1.068 ppm Count: 52 Average Difference: 0.124 +/- 1.071 ppm DATA CS_STAT_INFO CA RMS: 1.414 ppm Count: 55 Average Difference: 0.242 +/- 1.406 ppm DATA CS_STAT_INFO CB RMS: 6.197 ppm Count: 49 Average Difference: -2.307 +/- 5.811 ppm DATA CS_STAT_INFO HN RMS: 0.498 ppm Count: 52 Average Difference: -0.064 +/- 0.499 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.746 124.746 124.701 0.045 RESID 2 (A): HA 4.227 4.227 4.401 -0.174 RESID 2 (A): C 176.106 176.106 176.917 -0.811 RESID 2 (A): CA 52.504 52.504 51.301 1.203 RESID 2 (A): CB 19.016 19.016 19.530 -0.514 RESID 2 (A): H 8.421 8.421 8.132 0.289 RESID 3 (K): N 120.527 120.527 121.915 -1.388 RESID 3 (K): HA 4.336 4.336 4.360 -0.024 RESID 3 (K): C 175.343 175.343 175.604 -0.261 RESID 3 (K): CA 54.848 54.848 55.360 -0.512 RESID 3 (K): CB 34.392 34.392 33.823 0.569 RESID 3 (K): H 8.275 8.275 8.325 -0.050 RESID 4 (D): N 120.351 120.351 119.747 0.604 RESID 4 (D): HA 4.377 4.377 4.260 0.117 RESID 4 (D): C 177.084 177.084 177.706 -0.622 RESID 4 (D): CA 55.908 55.908 55.831 0.077 RESID 4 (D): CB 41.206 41.206 40.704 0.502 RESID 4 (D): H 8.288 8.288 8.236 0.052 RESID 5 (G): N 113.320 113.320 113.603 -0.283 RESID 5 (G): C 174.205 174.205 174.059 0.146 RESID 5 (G): CA 45.496 45.496 44.808 0.688 RESID 5 (G): H 8.823 8.823 8.666 0.157 RESID 6 (D): N 121.054 121.054 121.853 -0.799 RESID 6 (D): HA 4.641 4.641 5.117 -0.476 RESID 6 (D): C 175.139 175.139 175.381 -0.242 RESID 6 (D): CA 55.022 55.022 54.026 0.996 RESID 6 (D): CB 41.095 41.095 42.590 -1.495 RESID 6 (D): H 8.291 8.291 7.669 0.622 RESID 7 (V): N 110.156 110.156 117.745 -7.589 RESID 7 (V): HA 5.505 5.505 5.298 0.207 RESID 7 (V): C 175.917 175.917 174.663 1.254 RESID 7 (V): CA 59.486 59.486 58.792 0.694 RESID 7 (V): CB 37.503 37.503 35.500 2.003 RESID 7 (V): H 8.242 8.242 8.430 -0.188 RESID 8 (E): N 119.824 119.824 121.319 -1.495 RESID 8 (E): HA 4.708 4.708 4.642 0.066 RESID 8 (E): C 175.138 175.138 175.270 -0.132 RESID 8 (E): CA 55.018 55.018 54.826 0.192 RESID 8 (E): CB 32.660 32.660 33.357 -0.697 RESID 8 (E): H 8.428 8.428 9.002 -0.574 RESID 9 (G): N 112.265 112.265 110.999 1.266 RESID 9 (G): CA 44.687 44.687 44.442 0.245 RESID 9 (G): H 8.498 8.498 8.321 0.177 RESID 10 (P): HA 4.453 4.453 4.508 -0.055 RESID 10 (P): C 175.902 175.902 176.829 -0.927 RESID 10 (P): CA 62.256 62.256 62.815 -0.559 RESID 10 (P): CB 32.312 32.312 32.175 0.137 RESID 11 (A): N 123.340 123.340 125.221 -1.881 RESID 11 (A): HA 4.161 4.161 4.116 0.045 RESID 11 (A): C 179.442 179.442 178.235 1.207 RESID 11 (A): CA 53.666 53.666 53.272 0.394 RESID 11 (A): CB 17.902 17.902 18.638 -0.736 RESID 11 (A): H 8.424 8.424 8.448 -0.024 RESID 12 (G): N 111.386 111.386 111.679 -0.293 RESID 12 (G): C 174.908 174.908 174.592 0.316 RESID 12 (G): CA 45.155 45.155 44.568 0.587 RESID 12 (G): H 8.795 8.795 8.464 0.331 RESID 13 (C): N 118.593 118.593 117.949 0.644 RESID 13 (C): HA 4.575 4.575 4.538 0.037 RESID 13 (C): C 173.390 173.390 174.493 -1.103 RESID 13 (C): CA 55.412 55.412 57.833 -2.421 RESID 13 (C): CB 40.858 40.858 28.598 12.260 RESID 13 (C): H 8.051 8.051 7.763 0.288 RESID 14 (K): N 120.527 120.527 120.877 -0.350 RESID 14 (K): HA 4.413 4.413 4.488 -0.075 RESID 14 (K): C 174.523 174.523 175.956 -1.433 RESID 14 (K): CA 56.695 56.695 55.980 0.715 RESID 14 (K): CB 34.840 34.840 33.681 1.159 RESID 14 (K): H 8.661 8.661 8.390 0.271 RESID 15 (K): N 120.000 120.000 117.461 2.539 RESID 15 (K): HA 4.045 4.045 4.728 -0.683 RESID 15 (K): C 174.446 174.446 175.275 -0.829 RESID 15 (K): CA 55.806 55.806 54.407 1.399 RESID 15 (K): CB 34.975 34.975 36.025 -1.050 RESID 15 (K): H 7.335 7.335 8.350 -1.015 RESID 16 (Y): N 118.242 118.242 122.015 -3.773 RESID 16 (Y): HA 3.609 3.609 4.203 -0.594 RESID 16 (Y): C 176.146 176.146 176.363 -0.217 RESID 16 (Y): CA 59.985 59.985 60.773 -0.788 RESID 16 (Y): CB 39.182 39.182 38.821 0.361 RESID 16 (Y): H 9.183 9.183 8.196 0.987 RESID 17 (D): N 123.164 123.164 121.870 1.294 RESID 17 (D): HA 4.089 4.089 3.938 0.151 RESID 17 (D): C 174.793 174.793 174.418 0.375 RESID 17 (D): CA 55.382 55.382 55.232 0.150 RESID 17 (D): CB 39.934 39.934 39.085 0.849 RESID 17 (D): H 9.185 9.185 8.108 1.077 RESID 18 (V): N 121.230 121.230 116.069 5.161 RESID 18 (V): HA 3.969 3.969 4.201 -0.232 RESID 18 (V): C 175.615 175.615 174.972 0.643 RESID 18 (V): CA 62.527 62.527 60.174 2.353 RESID 18 (V): CB 31.705 31.705 36.729 -5.024 RESID 18 (V): H 7.873 7.873 7.469 0.404 RESID 19 (E): N 126.328 126.328 124.328 2.000 RESID 19 (E): HA 4.851 4.851 4.583 0.268 RESID 19 (E): C 175.883 175.883 176.150 -0.267 RESID 19 (E): CA 57.427 57.427 57.494 -0.067 RESID 19 (E): CB 29.543 29.543 30.812 -1.269 RESID 19 (E): H 8.437 8.437 8.512 -0.075 RESID 20 (C): N 117.715 117.715 119.370 -1.655 RESID 20 (C): HA 4.920 4.920 5.003 -0.083 RESID 20 (C): C 172.746 172.746 174.211 -1.465 RESID 20 (C): CA 53.849 53.849 56.110 -2.261 RESID 20 (C): CB 45.604 45.604 30.721 14.883 RESID 20 (C): H 8.357 8.357 8.595 -0.238 RESID 21 (D): N 119.297 119.297 122.359 -3.062 RESID 21 (D): HA 4.780 4.780 4.918 -0.138 RESID 21 (D): C 175.903 175.903 177.011 -1.108 RESID 21 (D): CA 53.839 53.839 54.011 -0.172 RESID 21 (D): H 8.077 8.077 8.651 -0.574 RESID 22 (S): N 113.751 113.751 116.154 -2.403 RESID 22 (S): HA 4.066 4.066 4.093 -0.027 RESID 22 (S): C 175.610 175.610 174.698 0.912 RESID 22 (S): CA 59.986 59.986 58.561 1.425 RESID 22 (S): CB 63.377 63.377 62.388 0.989 RESID 22 (S): H 8.477 8.477 8.986 -0.509 RESID 23 (G): N 112.441 112.441 107.079 5.362 RESID 23 (G): C 175.341 175.341 174.154 1.187 RESID 23 (G): CA 45.625 45.625 45.774 -0.149 RESID 23 (G): H 8.666 8.666 8.467 0.199 RESID 24 (E): N 115.429 115.429 120.085 -4.656 RESID 24 (E): HA 4.320 4.320 4.562 -0.242 RESID 24 (E): CA 56.875 56.875 55.876 0.999 RESID 24 (E): CB 32.969 32.969 30.806 2.163 RESID 24 (E): H 7.852 7.852 7.779 0.073 RESID 25 (C): HA 4.880 4.880 4.736 0.144 RESID 25 (C): C 175.605 175.605 175.008 0.597 RESID 25 (C): CA 56.417 56.417 58.671 -2.254 RESID 25 (C): CB 40.007 40.007 28.644 11.363 RESID 26 (C): N 122.988 122.988 122.135 0.853 RESID 26 (C): HA 4.569 4.569 4.366 0.203 RESID 26 (C): C 172.335 172.335 176.355 -4.020 RESID 26 (C): CA 55.441 55.441 60.030 -4.589 RESID 26 (C): CB 38.977 38.977 28.666 10.311 RESID 26 (C): H 9.987 9.987 8.858 1.129 RESID 27 (Q): N 119.472 119.472 120.234 -0.762 RESID 27 (Q): HA 4.156 4.156 4.093 0.063 RESID 27 (Q): C 178.958 178.958 176.890 2.068 RESID 27 (Q): CA 59.397 59.397 58.351 1.046 RESID 27 (Q): CB 29.134 29.134 29.307 -0.173 RESID 27 (Q): H 8.129 8.129 8.358 -0.229 RESID 28 (K): N 111.211 111.211 114.750 -3.539 RESID 28 (K): HA 5.398 5.398 4.714 0.684 RESID 28 (K): C 174.506 174.506 174.389 0.117 RESID 28 (K): CA 54.717 54.717 55.653 -0.936 RESID 28 (K): CB 40.222 40.222 37.121 3.101 RESID 28 (K): H 7.945 7.945 7.488 0.457 RESID 29 (Q): N 120.527 120.527 119.011 1.516 RESID 29 (Q): HA 5.273 5.273 5.247 0.026 RESID 29 (Q): C 173.392 173.392 173.760 -0.368 RESID 29 (Q): CA 54.499 54.499 55.310 -0.811 RESID 29 (Q): CB 32.993 32.993 33.449 -0.456 RESID 29 (Q): H 9.096 9.096 8.922 0.174 RESID 30 (Y): N 130.371 130.371 126.408 3.963 RESID 30 (Y): HA 3.824 3.824 4.040 -0.216 RESID 30 (Y): C 173.213 173.213 173.257 -0.044 RESID 30 (Y): CA 58.018 58.018 57.625 0.393 RESID 30 (Y): CB 35.574 35.574 37.998 -2.424 RESID 30 (Y): H 8.378 8.378 8.648 -0.270 RESID 31 (L): N 132.129 132.129 125.660 6.469 RESID 31 (L): HA 3.855 3.855 4.443 -0.588 RESID 31 (L): C 174.716 174.716 175.518 -0.802 RESID 31 (L): CA 52.890 52.890 53.990 -1.100 RESID 31 (L): CB 46.322 46.322 45.894 0.428 RESID 31 (L): H 8.015 8.015 8.380 -0.365 RESID 32 (W): N 126.855 126.855 120.315 6.540 RESID 32 (W): HA 3.674 3.674 4.279 -0.605 RESID 32 (W): C 176.444 176.444 175.412 1.032 RESID 32 (W): CA 57.808 57.808 58.361 -0.553 RESID 32 (W): CB 24.551 24.551 27.399 -2.848 RESID 32 (W): H 8.835 8.835 8.560 0.275 RESID 33 (Y): N 109.453 109.453 113.099 -3.646 RESID 33 (Y): HA 3.441 3.441 3.551 -0.110 RESID 33 (Y): C 173.802 173.802 174.813 -1.011 RESID 33 (Y): CA 59.804 59.804 58.860 0.944 RESID 33 (Y): CB 35.213 35.213 36.358 -1.145 RESID 33 (Y): H 8.021 8.021 7.850 0.171 RESID 34 (K): N 116.660 116.660 117.569 -0.909 RESID 34 (K): HA 4.415 4.415 4.647 -0.232 RESID 34 (K): C 174.545 174.545 174.533 0.012 RESID 34 (K): CA 55.268 55.268 55.089 0.179 RESID 34 (K): CB 37.142 37.142 36.421 0.721 RESID 34 (K): H 6.799 6.799 6.644 0.155 RESID 35 (W): N 122.637 122.637 124.596 -1.959 RESID 35 (W): HA 4.565 4.565 5.071 -0.506 RESID 35 (W): C 176.720 176.720 176.825 -0.105 RESID 35 (W): CA 58.264 58.264 57.851 0.413 RESID 35 (W): CB 29.346 29.346 29.267 0.079 RESID 35 (W): H 8.786 8.786 9.151 -0.365 RESID 36 (R): N 125.976 125.976 125.116 0.860 RESID 36 (R): HA 5.133 5.133 4.999 0.134 RESID 36 (R): CA 53.125 53.125 53.160 -0.035 RESID 36 (R): CB 31.094 31.094 31.442 -0.348 RESID 36 (R): H 9.128 9.128 8.945 0.183 RESID 37 (P): HA 5.364 5.364 4.540 0.824 RESID 37 (P): C 175.961 175.961 176.111 -0.150 RESID 37 (P): CA 62.020 62.020 62.502 -0.482 RESID 37 (P): CB 32.149 32.149 32.627 -0.478 RESID 38 (L): N 116.660 116.660 118.899 -2.239 RESID 38 (L): HA 5.613 5.613 5.314 0.299 RESID 38 (L): C 177.828 177.828 176.158 1.670 RESID 38 (L): CA 52.488 52.488 53.528 -1.040 RESID 38 (L): CB 45.969 45.969 46.057 -0.088 RESID 38 (L): H 7.047 7.047 8.481 -1.434 RESID 39 (D): N 117.187 117.187 120.484 -3.297 RESID 39 (D): HA 4.665 4.665 4.846 -0.181 RESID 39 (D): C 173.855 173.855 175.160 -1.305 RESID 39 (D): CA 53.115 53.115 53.339 -0.224 RESID 39 (D): CB 44.870 44.870 44.963 -0.093 RESID 39 (D): H 9.136 9.136 8.769 0.367 RESID 40 (C): N 122.812 122.812 122.801 0.011 RESID 40 (C): HA 4.645 4.645 4.533 0.112 RESID 40 (C): C 173.638 173.638 174.902 -1.264 RESID 40 (C): CA 56.149 56.149 59.139 -2.990 RESID 40 (C): CB 38.887 38.887 25.165 13.722 RESID 40 (C): H 8.704 8.704 8.988 -0.284 RESID 41 (R): N 131.953 131.953 125.218 6.735 RESID 41 (R): HA 4.686 4.686 4.641 0.045 RESID 41 (R): C 175.082 175.082 175.387 -0.305 RESID 41 (R): CA 54.050 54.050 53.660 0.390 RESID 41 (R): CB 32.462 32.462 33.206 -0.744 RESID 41 (R): H 8.742 8.742 8.917 -0.175 RESID 42 (C): N 123.340 123.340 124.496 -1.156 RESID 42 (C): HA 5.216 5.216 4.778 0.438 RESID 42 (C): C 174.439 174.439 174.371 0.068 RESID 42 (C): CA 55.531 55.531 59.094 -3.563 RESID 42 (C): CB 44.384 44.384 25.707 18.677 RESID 42 (C): H 8.945 8.945 8.816 0.129 RESID 43 (L): N 125.976 125.976 124.862 1.114 RESID 43 (L): HA 4.544 4.544 4.748 -0.204 RESID 43 (L): C 176.723 176.723 175.132 1.591 RESID 43 (L): CA 54.458 54.458 54.803 -0.345 RESID 43 (L): CB 43.516 43.516 44.867 -1.351 RESID 43 (L): H 8.722 8.722 7.761 0.961 RESID 44 (K): N 122.285 122.285 122.100 0.185 RESID 44 (K): HA 4.521 4.521 4.543 -0.022 RESID 44 (K): C 176.254 176.254 175.420 0.834 RESID 44 (K): CA 56.395 56.395 55.654 0.741 RESID 44 (K): CB 33.171 33.171 34.781 -1.610 RESID 44 (K): H 8.577 8.577 8.462 0.115 RESID 45 (S): N 117.715 117.715 117.358 0.357 RESID 45 (S): HA 4.562 4.562 4.605 -0.043 RESID 45 (S): C 174.264 174.264 175.046 -0.782 RESID 45 (S): CA 57.318 57.318 57.636 -0.318 RESID 45 (S): CB 64.221 64.221 63.201 1.020 RESID 45 (S): H 8.254 8.254 8.607 -0.353 RESID 46 (G): N 111.386 111.386 113.923 -2.537 RESID 46 (G): C 174.068 174.068 173.751 0.317 RESID 46 (G): CA 45.310 45.310 44.721 0.589 RESID 46 (G): H 8.405 8.405 8.795 -0.390 RESID 47 (F): N 120.703 120.703 120.521 0.182 RESID 47 (F): HA 4.364 4.364 4.645 -0.281 RESID 47 (F): C 176.313 176.313 176.386 -0.073 RESID 47 (F): CA 58.892 58.892 57.176 1.716 RESID 47 (F): CB 39.249 39.249 39.881 -0.632 RESID 47 (F): H 8.362 8.362 7.813 0.549 RESID 48 (F): N 117.363 117.363 121.079 -3.716 RESID 48 (F): HA 4.670 4.670 4.361 0.309 RESID 48 (F): C 175.325 175.325 176.242 -0.917 RESID 48 (F): CA 57.687 57.687 60.077 -2.390 RESID 48 (F): CB 39.669 39.669 39.382 0.287 RESID 48 (F): H 8.316 8.316 8.873 -0.557 RESID 49 (S): N 114.726 114.726 111.153 3.573 RESID 49 (S): HA 4.498 4.498 4.730 -0.232 RESID 49 (S): C 174.190 174.190 172.936 1.254 RESID 49 (S): CA 58.441 58.441 56.712 1.729 RESID 49 (S): CB 64.234 64.234 64.258 -0.024 RESID 49 (S): H 7.831 7.831 7.893 -0.062 RESID 50 (S): N 117.363 117.363 115.148 2.215 RESID 50 (S): HA 4.682 4.682 4.630 0.052 RESID 50 (S): C 173.200 173.200 173.036 0.164 RESID 50 (S): CA 58.394 58.394 57.514 0.880 RESID 50 (S): CB 64.843 64.843 65.382 -0.539 RESID 50 (S): H 8.396 8.396 8.270 0.126 RESID 51 (K): N 122.812 122.812 124.482 -1.670 RESID 51 (K): HA 4.528 4.528 4.441 0.087 RESID 51 (K): C 175.239 175.239 175.589 -0.350 RESID 51 (K): CA 55.759 55.759 55.605 0.154 RESID 51 (K): CB 34.450 34.450 34.395 0.055 RESID 51 (K): H 8.453 8.453 8.253 0.200 RESID 52 (C): N 124.922 124.922 121.496 3.426 RESID 52 (C): HA 5.525 5.525 4.918 0.607 RESID 52 (C): C 174.345 174.345 174.489 -0.144 RESID 52 (C): CA 55.786 55.786 58.149 -2.363 RESID 52 (C): CB 47.500 47.500 25.692 21.808 RESID 52 (C): H 8.828 8.828 8.781 0.047 RESID 53 (V): N 117.187 117.187 119.370 -2.183 RESID 53 (V): HA 5.011 5.011 4.784 0.227 RESID 53 (V): C 176.396 176.396 175.063 1.333 RESID 53 (V): CA 59.190 59.190 59.204 -0.014 RESID 53 (V): CB 37.293 37.293 34.873 2.420 RESID 53 (V): H 8.625 8.625 8.459 0.166 RESID 54 (C): N 120.703 120.703 123.472 -2.769 RESID 54 (C): HA 5.012 5.012 4.503 0.509 RESID 54 (C): C 175.637 175.637 174.558 1.079 RESID 54 (C): CA 55.432 55.432 60.720 -5.288 RESID 54 (C): CB 40.268 40.268 24.793 15.476 RESID 54 (C): H 8.072 8.072 8.382 -0.310 RESID 55 (R): N 124.922 124.922 124.570 0.352 RESID 55 (R): HA 4.853 4.853 4.869 -0.016 RESID 55 (R): C 174.029 174.029 174.549 -0.520 RESID 55 (R): CA 53.194 53.194 53.902 -0.708 RESID 55 (R): CB 35.049 35.049 34.548 0.501 RESID 55 (R): H 9.378 9.378 8.808 0.570 RESID 56 (D): N 117.011 117.011 122.205 -5.194 RESID 56 (D): HA 5.244 5.244 5.065 0.179 RESID 56 (D): C 175.192 175.192 175.331 -0.139 RESID 56 (D): CA 53.525 53.525 54.079 -0.554 RESID 56 (D): CB 39.655 39.655 40.644 -0.989 RESID 56 (D): H 9.693 9.693 8.681 1.012 N HA C CA CB H RESID 3 (K): -1.388 -0.024 -0.261 -0.512 0.569 -0.050 RESID 4 (D): 0.604 0.117 -0.622 0.077 0.502 0.052 RESID 5 (G): -0.283 ----- 0.146 0.688 ----- 0.157 RESID 6 (D): -0.799 -0.476 -0.242 0.996 -1.495 0.622 RESID 7 (V): -7.589 0.207 1.254 0.694 2.003 -0.188 RESID 8 (E): -1.495 0.066 -0.132 0.192 -0.697 -0.574 RESID 9 (G): 1.266 ----- ----- 0.245 ----- 0.177 RESID 10 (P): ----- -0.055 -0.927 -0.559 0.137 ----- RESID 11 (A): -1.881 0.045 1.207 0.394 -0.736 -0.024 RESID 12 (G): -0.293 ----- 0.316 0.587 ----- 0.331 RESID 13 (C): 0.644 0.037 -1.103 -2.421 12.260 0.288 RESID 14 (K): -0.350 -0.075 -1.433 0.715 1.159 0.271 RESID 15 (K): 2.539 -0.683 -0.829 1.399 -1.050 -1.015 RESID 16 (Y): -3.773 -0.594 -0.217 -0.788 0.361 0.987 RESID 17 (D): 1.294 0.151 0.375 0.150 0.849 1.077 RESID 18 (V): 5.161 -0.232 0.643 2.353 -5.024 0.404 RESID 19 (E): 2.000 0.268 -0.267 -0.067 -1.269 -0.075 RESID 20 (C): -1.655 -0.083 -1.465 -2.261 14.883 -0.238 RESID 21 (D): -3.062 -0.138 -1.108 -0.172 ----- -0.574 RESID 22 (S): -2.403 -0.027 0.912 1.425 0.989 -0.509 RESID 23 (G): 5.362 ----- 1.187 -0.149 ----- 0.199 RESID 24 (E): -4.656 -0.242 ----- 0.999 2.163 0.073 RESID 25 (C): ----- 0.144 0.597 -2.254 11.363 ----- RESID 26 (C): 0.853 0.203 -4.020 -4.589 10.311 1.129 RESID 27 (Q): -0.762 0.063 2.068 1.046 -0.173 -0.229 RESID 28 (K): -3.539 0.684 0.117 -0.936 3.101 0.457 RESID 29 (Q): 1.516 0.026 -0.368 -0.811 -0.456 0.174 RESID 30 (Y): 3.963 -0.216 -0.044 0.393 -2.424 -0.270 RESID 31 (L): 6.469 -0.588 -0.802 -1.100 0.428 -0.365 RESID 32 (W): 6.540 -0.605 1.032 -0.553 -2.848 0.275 RESID 33 (Y): -3.646 -0.110 -1.011 0.944 -1.145 0.171 RESID 34 (K): -0.909 -0.232 0.012 0.179 0.721 0.155 RESID 35 (W): -1.959 -0.506 -0.105 0.413 0.079 -0.365 RESID 36 (R): 0.860 0.134 ----- -0.035 -0.348 0.183 RESID 37 (P): ----- 0.824 -0.150 -0.482 -0.478 ----- RESID 38 (L): -2.239 0.299 1.670 -1.040 -0.088 -1.434 RESID 39 (D): -3.297 -0.181 -1.305 -0.224 -0.093 0.367 RESID 40 (C): 0.011 0.112 -1.264 -2.990 13.722 -0.284 RESID 41 (R): 6.735 0.045 -0.305 0.390 -0.744 -0.175 RESID 42 (C): -1.156 0.438 0.068 -3.563 18.677 0.129 RESID 43 (L): 1.114 -0.204 1.591 -0.345 -1.351 0.961 RESID 44 (K): 0.185 -0.022 0.834 0.741 -1.610 0.115 RESID 45 (S): 0.357 -0.043 -0.782 -0.318 1.020 -0.353 RESID 46 (G): -2.537 ----- 0.317 0.589 ----- -0.390 RESID 47 (F): 0.182 -0.281 -0.073 1.716 -0.632 0.549 RESID 48 (F): -3.716 0.309 -0.917 -2.390 0.287 -0.557 RESID 49 (S): 3.573 -0.232 1.254 1.729 -0.024 -0.062 RESID 50 (S): 2.215 0.052 0.164 0.880 -0.539 0.126 RESID 51 (K): -1.670 0.087 -0.350 0.154 0.055 0.200 RESID 52 (C): 3.426 0.607 -0.144 -2.363 21.808 0.047 RESID 53 (V): -2.183 0.227 1.333 -0.014 2.420 0.166 RESID 54 (C): -2.769 0.509 1.079 -5.288 15.476 -0.310 RESID 55 (R): 0.352 -0.016 -0.520 -0.708 0.501 0.570 RESID 56 (D): -5.194 0.179 -0.139 -0.554 -0.989 1.012 DATA CS_STAT_INFO N RMS: 3.042 ppm Count: 52 Average Difference: 0.153 +/- 3.067 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 60 Average Difference: -0.056 +/- 0.335 ppm DATA CS_STAT_INFO C RMS: 1.029 ppm Count: 52 Average Difference: 0.068 +/- 1.037 ppm DATA CS_STAT_INFO CA RMS: 1.537 ppm Count: 55 Average Difference: 0.294 +/- 1.522 ppm DATA CS_STAT_INFO CB RMS: 6.298 ppm Count: 49 Average Difference: -2.268 +/- 5.936 ppm DATA CS_STAT_INFO HN RMS: 0.499 ppm Count: 52 Average Difference: -0.071 +/- 0.498 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.746 124.746 125.919 -1.173 RESID 2 (A): HA 4.227 4.227 4.468 -0.241 RESID 2 (A): C 176.106 176.106 175.755 0.351 RESID 2 (A): CA 52.504 52.504 51.180 1.324 RESID 2 (A): CB 19.016 19.016 20.047 -1.030 RESID 2 (A): H 8.421 8.421 8.063 0.358 RESID 3 (K): N 120.527 120.527 117.814 2.713 RESID 3 (K): HA 4.336 4.336 4.469 -0.133 RESID 3 (K): C 175.343 175.343 174.723 0.620 RESID 3 (K): CA 54.848 54.848 54.556 0.292 RESID 3 (K): CB 34.392 34.392 34.667 -0.275 RESID 3 (K): H 8.275 8.275 8.316 -0.041 RESID 4 (D): N 120.351 120.351 120.819 -0.468 RESID 4 (D): HA 4.377 4.377 4.279 0.098 RESID 4 (D): C 177.084 177.084 177.471 -0.387 RESID 4 (D): CA 55.908 55.908 56.115 -0.207 RESID 4 (D): CB 41.206 41.206 40.206 1.000 RESID 4 (D): H 8.288 8.288 8.323 -0.035 RESID 5 (G): N 113.320 113.320 115.139 -1.819 RESID 5 (G): C 174.205 174.205 173.647 0.558 RESID 5 (G): CA 45.496 45.496 44.735 0.761 RESID 5 (G): H 8.823 8.823 8.690 0.133 RESID 6 (D): N 121.054 121.054 122.399 -1.345 RESID 6 (D): HA 4.641 4.641 5.211 -0.570 RESID 6 (D): C 175.139 175.139 175.195 -0.056 RESID 6 (D): CA 55.022 55.022 53.562 1.460 RESID 6 (D): CB 41.095 41.095 42.578 -1.483 RESID 6 (D): H 8.291 8.291 7.720 0.571 RESID 7 (V): N 110.156 110.156 118.421 -8.265 RESID 7 (V): HA 5.505 5.505 5.294 0.211 RESID 7 (V): C 175.917 175.917 174.543 1.374 RESID 7 (V): CA 59.486 59.486 58.907 0.579 RESID 7 (V): CB 37.503 37.503 35.352 2.151 RESID 7 (V): H 8.242 8.242 8.500 -0.258 RESID 8 (E): N 119.824 119.824 121.152 -1.328 RESID 8 (E): HA 4.708 4.708 4.605 0.103 RESID 8 (E): C 175.138 175.138 175.259 -0.121 RESID 8 (E): CA 55.018 55.018 55.126 -0.108 RESID 8 (E): CB 32.660 32.660 32.675 -0.015 RESID 8 (E): H 8.428 8.428 8.946 -0.518 RESID 9 (G): N 112.265 112.265 111.470 0.795 RESID 9 (G): CA 44.687 44.687 44.298 0.389 RESID 9 (G): H 8.498 8.498 8.303 0.195 RESID 10 (P): HA 4.453 4.453 4.508 -0.055 RESID 10 (P): C 175.902 175.902 176.783 -0.881 RESID 10 (P): CA 62.256 62.256 62.813 -0.557 RESID 10 (P): CB 32.312 32.312 32.182 0.130 RESID 11 (A): N 123.340 123.340 125.156 -1.816 RESID 11 (A): HA 4.161 4.161 4.116 0.045 RESID 11 (A): C 179.442 179.442 178.264 1.178 RESID 11 (A): CA 53.666 53.666 53.260 0.406 RESID 11 (A): CB 17.902 17.902 18.646 -0.744 RESID 11 (A): H 8.424 8.424 8.449 -0.025 RESID 12 (G): N 111.386 111.386 111.782 -0.396 RESID 12 (G): C 174.908 174.908 174.687 0.221 RESID 12 (G): CA 45.155 45.155 44.520 0.634 RESID 12 (G): H 8.795 8.795 8.601 0.194 RESID 13 (C): N 118.593 118.593 118.205 0.388 RESID 13 (C): HA 4.575 4.575 4.621 -0.046 RESID 13 (C): C 173.390 173.390 174.706 -1.316 RESID 13 (C): CA 55.412 55.412 57.485 -2.073 RESID 13 (C): CB 40.858 40.858 28.002 12.856 RESID 13 (C): H 8.051 8.051 7.770 0.281 RESID 14 (K): N 120.527 120.527 122.099 -1.572 RESID 14 (K): HA 4.413 4.413 4.378 0.035 RESID 14 (K): C 174.523 174.523 176.191 -1.668 RESID 14 (K): CA 56.695 56.695 55.894 0.801 RESID 14 (K): CB 34.840 34.840 33.130 1.710 RESID 14 (K): H 8.661 8.661 8.395 0.266 RESID 15 (K): N 120.000 120.000 119.501 0.499 RESID 15 (K): HA 4.045 4.045 4.597 -0.552 RESID 15 (K): C 174.446 174.446 175.349 -0.903 RESID 15 (K): CA 55.806 55.806 54.392 1.414 RESID 15 (K): CB 34.975 34.975 36.019 -1.044 RESID 15 (K): H 7.335 7.335 8.203 -0.868 RESID 16 (Y): N 118.242 118.242 121.353 -3.111 RESID 16 (Y): HA 3.609 3.609 4.079 -0.470 RESID 16 (Y): C 176.146 176.146 176.133 0.013 RESID 16 (Y): CA 59.985 59.985 60.858 -0.873 RESID 16 (Y): CB 39.182 39.182 38.704 0.478 RESID 16 (Y): H 9.183 9.183 8.126 1.057 RESID 17 (D): N 123.164 123.164 121.942 1.222 RESID 17 (D): HA 4.089 4.089 3.951 0.138 RESID 17 (D): C 174.793 174.793 174.280 0.513 RESID 17 (D): CA 55.382 55.382 55.450 -0.068 RESID 17 (D): CB 39.934 39.934 38.913 1.022 RESID 17 (D): H 9.185 9.185 8.076 1.109 RESID 18 (V): N 121.230 121.230 117.020 4.210 RESID 18 (V): HA 3.969 3.969 4.171 -0.202 RESID 18 (V): C 175.615 175.615 175.347 0.268 RESID 18 (V): CA 62.527 62.527 59.942 2.585 RESID 18 (V): CB 31.705 31.705 35.409 -3.704 RESID 18 (V): H 7.873 7.873 7.548 0.325 RESID 19 (E): N 126.328 126.328 125.943 0.385 RESID 19 (E): HA 4.851 4.851 4.361 0.490 RESID 19 (E): C 175.883 175.883 175.780 0.103 RESID 19 (E): CA 57.427 57.427 57.565 -0.138 RESID 19 (E): CB 29.543 29.543 30.641 -1.098 RESID 19 (E): H 8.437 8.437 8.626 -0.189 RESID 20 (C): N 117.715 117.715 120.702 -2.987 RESID 20 (C): HA 4.920 4.920 5.004 -0.084 RESID 20 (C): C 172.746 172.746 173.529 -0.783 RESID 20 (C): CA 53.849 53.849 55.850 -2.001 RESID 20 (C): CB 45.604 45.604 31.146 14.458 RESID 20 (C): H 8.357 8.357 8.442 -0.085 RESID 21 (D): N 119.297 119.297 120.571 -1.274 RESID 21 (D): HA 4.780 4.780 4.872 -0.092 RESID 21 (D): C 175.903 175.903 176.960 -1.057 RESID 21 (D): CA 53.839 53.839 53.898 -0.059 RESID 21 (D): H 8.077 8.077 8.603 -0.526 RESID 22 (S): N 113.751 113.751 118.682 -4.931 RESID 22 (S): HA 4.066 4.066 4.114 -0.048 RESID 22 (S): C 175.610 175.610 174.380 1.230 RESID 22 (S): CA 59.986 59.986 58.609 1.377 RESID 22 (S): CB 63.377 63.377 62.739 0.638 RESID 22 (S): H 8.477 8.477 8.994 -0.517 RESID 23 (G): N 112.441 112.441 107.109 5.332 RESID 23 (G): C 175.341 175.341 173.923 1.418 RESID 23 (G): CA 45.625 45.625 45.682 -0.057 RESID 23 (G): H 8.666 8.666 8.352 0.314 RESID 24 (E): N 115.429 115.429 119.496 -4.067 RESID 24 (E): HA 4.320 4.320 4.566 -0.246 RESID 24 (E): CA 56.875 56.875 55.665 1.210 RESID 24 (E): CB 32.969 32.969 31.619 1.350 RESID 24 (E): H 7.852 7.852 7.841 0.011 RESID 25 (C): HA 4.880 4.880 4.722 0.158 RESID 25 (C): C 175.605 175.605 175.075 0.530 RESID 25 (C): CA 56.417 56.417 58.330 -1.913 RESID 25 (C): CB 40.007 40.007 28.697 11.310 RESID 26 (C): N 122.988 122.988 121.024 1.964 RESID 26 (C): HA 4.569 4.569 4.265 0.304 RESID 26 (C): C 172.335 172.335 176.293 -3.958 RESID 26 (C): CA 55.441 55.441 60.484 -5.043 RESID 26 (C): CB 38.977 38.977 29.001 9.976 RESID 26 (C): H 9.987 9.987 8.743 1.244 RESID 27 (Q): N 119.472 119.472 119.836 -0.364 RESID 27 (Q): HA 4.156 4.156 4.090 0.066 RESID 27 (Q): C 178.958 178.958 176.879 2.079 RESID 27 (Q): CA 59.397 59.397 58.491 0.906 RESID 27 (Q): CB 29.134 29.134 29.403 -0.269 RESID 27 (Q): H 8.129 8.129 8.281 -0.152 RESID 28 (K): N 111.211 111.211 114.637 -3.426 RESID 28 (K): HA 5.398 5.398 4.898 0.500 RESID 28 (K): C 174.506 174.506 174.516 -0.010 RESID 28 (K): CA 54.717 54.717 55.643 -0.926 RESID 28 (K): CB 40.222 40.222 37.247 2.975 RESID 28 (K): H 7.945 7.945 7.443 0.502 RESID 29 (Q): N 120.527 120.527 119.052 1.475 RESID 29 (Q): HA 5.273 5.273 5.368 -0.095 RESID 29 (Q): C 173.392 173.392 173.847 -0.455 RESID 29 (Q): CA 54.499 54.499 54.920 -0.421 RESID 29 (Q): CB 32.993 32.993 33.733 -0.740 RESID 29 (Q): H 9.096 9.096 9.188 -0.092 RESID 30 (Y): N 130.371 130.371 125.558 4.813 RESID 30 (Y): HA 3.824 3.824 4.267 -0.443 RESID 30 (Y): C 173.213 173.213 173.456 -0.243 RESID 30 (Y): CA 58.018 58.018 56.798 1.220 RESID 30 (Y): CB 35.574 35.574 37.593 -2.019 RESID 30 (Y): H 8.378 8.378 8.655 -0.277 RESID 31 (L): N 132.129 132.129 125.143 6.986 RESID 31 (L): HA 3.855 3.855 4.504 -0.649 RESID 31 (L): C 174.716 174.716 176.059 -1.343 RESID 31 (L): CA 52.890 52.890 53.881 -0.991 RESID 31 (L): CB 46.322 46.322 45.188 1.135 RESID 31 (L): H 8.015 8.015 8.492 -0.477 RESID 32 (W): N 126.855 126.855 120.826 6.029 RESID 32 (W): HA 3.674 3.674 4.225 -0.551 RESID 32 (W): C 176.444 176.444 175.776 0.668 RESID 32 (W): CA 57.808 57.808 57.999 -0.191 RESID 32 (W): CB 24.551 24.551 27.209 -2.658 RESID 32 (W): H 8.835 8.835 8.765 0.070 RESID 33 (Y): N 109.453 109.453 113.060 -3.607 RESID 33 (Y): HA 3.441 3.441 3.450 -0.009 RESID 33 (Y): C 173.802 173.802 174.859 -1.057 RESID 33 (Y): CA 59.804 59.804 58.965 0.839 RESID 33 (Y): CB 35.213 35.213 36.880 -1.667 RESID 33 (Y): H 8.021 8.021 7.992 0.029 RESID 34 (K): N 116.660 116.660 117.906 -1.246 RESID 34 (K): HA 4.415 4.415 4.612 -0.197 RESID 34 (K): C 174.545 174.545 174.154 0.391 RESID 34 (K): CA 55.268 55.268 54.588 0.680 RESID 34 (K): CB 37.142 37.142 36.005 1.137 RESID 34 (K): H 6.799 6.799 6.849 -0.050 RESID 35 (W): N 122.637 122.637 123.498 -0.861 RESID 35 (W): HA 4.565 4.565 5.283 -0.718 RESID 35 (W): C 176.720 176.720 176.782 -0.062 RESID 35 (W): CA 58.264 58.264 57.244 1.020 RESID 35 (W): CB 29.346 29.346 29.617 -0.271 RESID 35 (W): H 8.786 8.786 8.869 -0.083 RESID 36 (R): N 125.976 125.976 124.537 1.439 RESID 36 (R): HA 5.133 5.133 5.012 0.121 RESID 36 (R): CA 53.125 53.125 53.128 -0.003 RESID 36 (R): CB 31.094 31.094 31.498 -0.404 RESID 36 (R): H 9.128 9.128 9.023 0.105 RESID 37 (P): HA 5.364 5.364 4.585 0.779 RESID 37 (P): C 175.961 175.961 176.041 -0.080 RESID 37 (P): CA 62.020 62.020 62.556 -0.536 RESID 37 (P): CB 32.149 32.149 32.681 -0.532 RESID 38 (L): N 116.660 116.660 117.863 -1.203 RESID 38 (L): HA 5.613 5.613 4.928 0.685 RESID 38 (L): C 177.828 177.828 175.675 2.153 RESID 38 (L): CA 52.488 52.488 53.864 -1.376 RESID 38 (L): CB 45.969 45.969 46.300 -0.331 RESID 38 (L): H 7.047 7.047 8.423 -1.376 RESID 39 (D): N 117.187 117.187 119.590 -2.403 RESID 39 (D): HA 4.665 4.665 4.792 -0.127 RESID 39 (D): C 173.855 173.855 174.627 -0.772 RESID 39 (D): CA 53.115 53.115 53.987 -0.872 RESID 39 (D): CB 44.870 44.870 44.323 0.547 RESID 39 (D): H 9.136 9.136 8.175 0.961 RESID 40 (C): N 122.812 122.812 123.893 -1.081 RESID 40 (C): HA 4.645 4.645 4.673 -0.028 RESID 40 (C): C 173.638 173.638 174.618 -0.980 RESID 40 (C): CA 56.149 56.149 59.603 -3.454 RESID 40 (C): CB 38.887 38.887 25.344 13.543 RESID 40 (C): H 8.704 8.704 8.803 -0.099 RESID 41 (R): N 131.953 131.953 126.031 5.922 RESID 41 (R): HA 4.686 4.686 4.698 -0.012 RESID 41 (R): C 175.082 175.082 175.296 -0.214 RESID 41 (R): CA 54.050 54.050 53.582 0.468 RESID 41 (R): CB 32.462 32.462 33.868 -1.406 RESID 41 (R): H 8.742 8.742 8.827 -0.085 RESID 42 (C): N 123.340 123.340 122.045 1.295 RESID 42 (C): HA 5.216 5.216 4.866 0.350 RESID 42 (C): C 174.439 174.439 174.980 -0.541 RESID 42 (C): CA 55.531 55.531 58.260 -2.728 RESID 42 (C): CB 44.384 44.384 25.593 18.791 RESID 42 (C): H 8.945 8.945 8.751 0.194 RESID 43 (L): N 125.976 125.976 125.510 0.466 RESID 43 (L): HA 4.544 4.544 4.741 -0.197 RESID 43 (L): C 176.723 176.723 174.938 1.785 RESID 43 (L): CA 54.458 54.458 55.256 -0.798 RESID 43 (L): CB 43.516 43.516 44.274 -0.758 RESID 43 (L): H 8.722 8.722 8.240 0.482 RESID 44 (K): N 122.285 122.285 122.617 -0.332 RESID 44 (K): HA 4.521 4.521 4.647 -0.126 RESID 44 (K): C 176.254 176.254 175.319 0.935 RESID 44 (K): CA 56.395 56.395 55.943 0.452 RESID 44 (K): CB 33.171 33.171 35.912 -2.741 RESID 44 (K): H 8.577 8.577 8.512 0.065 RESID 45 (S): N 117.715 117.715 117.460 0.255 RESID 45 (S): HA 4.562 4.562 4.705 -0.143 RESID 45 (S): C 174.264 174.264 174.784 -0.520 RESID 45 (S): CA 57.318 57.318 57.775 -0.457 RESID 45 (S): CB 64.221 64.221 63.678 0.543 RESID 45 (S): H 8.254 8.254 8.688 -0.434 RESID 46 (G): N 111.386 111.386 111.770 -0.384 RESID 46 (G): C 174.068 174.068 173.697 0.371 RESID 46 (G): CA 45.310 45.310 44.604 0.706 RESID 46 (G): H 8.405 8.405 8.663 -0.258 RESID 47 (F): N 120.703 120.703 120.760 -0.057 RESID 47 (F): HA 4.364 4.364 4.878 -0.514 RESID 47 (F): C 176.313 176.313 175.638 0.675 RESID 47 (F): CA 58.892 58.892 56.881 2.011 RESID 47 (F): CB 39.249 39.249 40.020 -0.771 RESID 47 (F): H 8.362 8.362 7.646 0.716 RESID 48 (F): N 117.363 117.363 121.689 -4.326 RESID 48 (F): HA 4.670 4.670 4.342 0.328 RESID 48 (F): C 175.325 175.325 176.127 -0.802 RESID 48 (F): CA 57.687 57.687 59.678 -1.991 RESID 48 (F): CB 39.669 39.669 39.284 0.385 RESID 48 (F): H 8.316 8.316 8.923 -0.607 RESID 49 (S): N 114.726 114.726 116.222 -1.496 RESID 49 (S): HA 4.498 4.498 4.581 -0.083 RESID 49 (S): C 174.190 174.190 173.486 0.704 RESID 49 (S): CA 58.441 58.441 58.182 0.259 RESID 49 (S): CB 64.234 64.234 62.920 1.314 RESID 49 (S): H 7.831 7.831 8.223 -0.392 RESID 50 (S): N 117.363 117.363 120.893 -3.530 RESID 50 (S): HA 4.682 4.682 4.479 0.203 RESID 50 (S): C 173.200 173.200 174.021 -0.821 RESID 50 (S): CA 58.394 58.394 58.325 0.070 RESID 50 (S): CB 64.843 64.843 64.170 0.673 RESID 50 (S): H 8.396 8.396 8.212 0.184 RESID 51 (K): N 122.812 122.812 125.686 -2.874 RESID 51 (K): HA 4.528 4.528 4.404 0.124 RESID 51 (K): C 175.239 175.239 176.008 -0.769 RESID 51 (K): CA 55.759 55.759 55.691 0.068 RESID 51 (K): CB 34.450 34.450 33.474 0.976 RESID 51 (K): H 8.453 8.453 8.224 0.229 RESID 52 (C): N 124.922 124.922 124.073 0.849 RESID 52 (C): HA 5.525 5.525 4.949 0.576 RESID 52 (C): C 174.345 174.345 174.342 0.003 RESID 52 (C): CA 55.786 55.786 58.360 -2.574 RESID 52 (C): CB 47.500 47.500 25.854 21.646 RESID 52 (C): H 8.828 8.828 8.819 0.009 RESID 53 (V): N 117.187 117.187 119.251 -2.064 RESID 53 (V): HA 5.011 5.011 4.631 0.380 RESID 53 (V): C 176.396 176.396 174.675 1.721 RESID 53 (V): CA 59.190 59.190 59.913 -0.723 RESID 53 (V): CB 37.293 37.293 35.167 2.126 RESID 53 (V): H 8.625 8.625 8.276 0.349 RESID 54 (C): N 120.703 120.703 122.494 -1.791 RESID 54 (C): HA 5.012 5.012 4.401 0.611 RESID 54 (C): C 175.637 175.637 174.540 1.097 RESID 54 (C): CA 55.432 55.432 60.542 -5.110 RESID 54 (C): CB 40.268 40.268 25.187 15.081 RESID 54 (C): H 8.072 8.072 8.252 -0.180 RESID 55 (R): N 124.922 124.922 123.920 1.002 RESID 55 (R): HA 4.853 4.853 4.843 0.010 RESID 55 (R): C 174.029 174.029 174.378 -0.349 RESID 55 (R): CA 53.194 53.194 54.239 -1.045 RESID 55 (R): CB 35.049 35.049 34.391 0.658 RESID 55 (R): H 9.378 9.378 8.786 0.592 RESID 56 (D): N 117.011 117.011 121.893 -4.882 RESID 56 (D): HA 5.244 5.244 4.758 0.486 RESID 56 (D): C 175.192 175.192 175.468 -0.276 RESID 56 (D): CA 53.525 53.525 54.212 -0.687 RESID 56 (D): CB 39.655 39.655 40.757 -1.102 RESID 56 (D): H 9.693 9.693 8.711 0.982 N HA C CA CB H RESID 3 (K): 2.713 -0.133 0.620 0.292 -0.275 -0.041 RESID 4 (D): -0.468 0.098 -0.387 -0.207 1.000 -0.035 RESID 5 (G): -1.819 ----- 0.558 0.761 ----- 0.133 RESID 6 (D): -1.345 -0.570 -0.056 1.460 -1.483 0.571 RESID 7 (V): -8.265 0.211 1.374 0.579 2.151 -0.258 RESID 8 (E): -1.328 0.103 -0.121 -0.108 -0.015 -0.518 RESID 9 (G): 0.795 ----- ----- 0.389 ----- 0.195 RESID 10 (P): ----- -0.055 -0.881 -0.557 0.130 ----- RESID 11 (A): -1.816 0.045 1.178 0.406 -0.744 -0.025 RESID 12 (G): -0.396 ----- 0.221 0.634 ----- 0.194 RESID 13 (C): 0.388 -0.046 -1.316 -2.073 12.856 0.281 RESID 14 (K): -1.572 0.035 -1.668 0.801 1.710 0.266 RESID 15 (K): 0.499 -0.552 -0.903 1.414 -1.044 -0.868 RESID 16 (Y): -3.111 -0.470 0.013 -0.873 0.478 1.057 RESID 17 (D): 1.222 0.138 0.513 -0.068 1.022 1.109 RESID 18 (V): 4.210 -0.202 0.268 2.585 -3.704 0.325 RESID 19 (E): 0.385 0.490 0.103 -0.138 -1.098 -0.189 RESID 20 (C): -2.987 -0.084 -0.783 -2.001 14.458 -0.085 RESID 21 (D): -1.274 -0.092 -1.057 -0.059 ----- -0.526 RESID 22 (S): -4.931 -0.048 1.230 1.377 0.638 -0.517 RESID 23 (G): 5.332 ----- 1.418 -0.057 ----- 0.314 RESID 24 (E): -4.067 -0.246 ----- 1.210 1.350 0.011 RESID 25 (C): ----- 0.158 0.530 -1.913 11.310 ----- RESID 26 (C): 1.964 0.304 -3.958 -5.043 9.976 1.244 RESID 27 (Q): -0.364 0.066 2.079 0.906 -0.269 -0.152 RESID 28 (K): -3.426 0.500 -0.010 -0.926 2.975 0.502 RESID 29 (Q): 1.475 -0.095 -0.455 -0.421 -0.740 -0.092 RESID 30 (Y): 4.813 -0.443 -0.243 1.220 -2.019 -0.277 RESID 31 (L): 6.986 -0.649 -1.343 -0.991 1.135 -0.477 RESID 32 (W): 6.029 -0.551 0.668 -0.191 -2.658 0.070 RESID 33 (Y): -3.607 -0.009 -1.057 0.839 -1.667 0.029 RESID 34 (K): -1.246 -0.197 0.391 0.680 1.137 -0.050 RESID 35 (W): -0.861 -0.718 -0.062 1.020 -0.271 -0.083 RESID 36 (R): 1.439 0.121 ----- -0.003 -0.404 0.105 RESID 37 (P): ----- 0.779 -0.080 -0.536 -0.532 ----- RESID 38 (L): -1.203 0.685 2.153 -1.376 -0.331 -1.376 RESID 39 (D): -2.403 -0.127 -0.772 -0.872 0.547 0.961 RESID 40 (C): -1.081 -0.028 -0.980 -3.454 13.543 -0.099 RESID 41 (R): 5.922 -0.012 -0.214 0.468 -1.406 -0.085 RESID 42 (C): 1.295 0.350 -0.541 -2.728 18.791 0.194 RESID 43 (L): 0.466 -0.197 1.785 -0.798 -0.758 0.482 RESID 44 (K): -0.332 -0.126 0.935 0.452 -2.741 0.065 RESID 45 (S): 0.255 -0.143 -0.520 -0.457 0.543 -0.434 RESID 46 (G): -0.384 ----- 0.371 0.706 ----- -0.258 RESID 47 (F): -0.057 -0.514 0.675 2.011 -0.771 0.716 RESID 48 (F): -4.326 0.328 -0.802 -1.991 0.385 -0.607 RESID 49 (S): -1.496 -0.083 0.704 0.259 1.314 -0.392 RESID 50 (S): -3.530 0.203 -0.821 0.070 0.673 0.184 RESID 51 (K): -2.874 0.124 -0.769 0.068 0.976 0.229 RESID 52 (C): 0.849 0.576 0.003 -2.574 21.646 0.009 RESID 53 (V): -2.064 0.380 1.721 -0.723 2.126 0.349 RESID 54 (C): -1.791 0.611 1.097 -5.110 15.081 -0.180 RESID 55 (R): 1.002 0.010 -0.349 -1.045 0.658 0.592 RESID 56 (D): -4.882 0.486 -0.276 -0.687 -1.102 0.982 DATA CS_STAT_INFO N RMS: 2.987 ppm Count: 52 Average Difference: 0.432 +/- 2.985 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 60 Average Difference: -0.058 +/- 0.355 ppm DATA CS_STAT_INFO C RMS: 1.059 ppm Count: 52 Average Difference: -0.010 +/- 1.069 ppm DATA CS_STAT_INFO CA RMS: 1.540 ppm Count: 55 Average Difference: 0.292 +/- 1.526 ppm DATA CS_STAT_INFO CB RMS: 6.249 ppm Count: 49 Average Difference: -2.317 +/- 5.864 ppm DATA CS_STAT_INFO HN RMS: 0.501 ppm Count: 52 Average Difference: -0.075 +/- 0.500 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.746 124.746 123.745 1.001 RESID 2 (A): HA 4.227 4.227 4.460 -0.233 RESID 2 (A): C 176.106 176.106 176.060 0.046 RESID 2 (A): CA 52.504 52.504 51.532 0.972 RESID 2 (A): CB 19.016 19.016 20.225 -1.209 RESID 2 (A): H 8.421 8.421 8.170 0.251 RESID 3 (K): N 120.527 120.527 118.855 1.672 RESID 3 (K): HA 4.336 4.336 4.638 -0.302 RESID 3 (K): C 175.343 175.343 175.426 -0.083 RESID 3 (K): CA 54.848 54.848 54.896 -0.048 RESID 3 (K): CB 34.392 34.392 34.845 -0.453 RESID 3 (K): H 8.275 8.275 8.641 -0.366 RESID 4 (D): N 120.351 120.351 120.902 -0.551 RESID 4 (D): HA 4.377 4.377 4.309 0.068 RESID 4 (D): C 177.084 177.084 177.332 -0.248 RESID 4 (D): CA 55.908 55.908 56.114 -0.206 RESID 4 (D): CB 41.206 41.206 40.716 0.490 RESID 4 (D): H 8.288 8.288 8.511 -0.223 RESID 5 (G): N 113.320 113.320 115.048 -1.728 RESID 5 (G): C 174.205 174.205 174.074 0.131 RESID 5 (G): CA 45.496 45.496 44.702 0.794 RESID 5 (G): H 8.823 8.823 8.767 0.056 RESID 6 (D): N 121.054 121.054 122.967 -1.913 RESID 6 (D): HA 4.641 4.641 4.883 -0.242 RESID 6 (D): C 175.139 175.139 175.342 -0.203 RESID 6 (D): CA 55.022 55.022 55.458 -0.436 RESID 6 (D): CB 41.095 41.095 41.967 -0.872 RESID 6 (D): H 8.291 8.291 7.815 0.476 RESID 7 (V): N 110.156 110.156 118.391 -8.235 RESID 7 (V): HA 5.505 5.505 5.237 0.268 RESID 7 (V): C 175.917 175.917 174.317 1.600 RESID 7 (V): CA 59.486 59.486 58.995 0.491 RESID 7 (V): CB 37.503 37.503 35.924 1.579 RESID 7 (V): H 8.242 8.242 8.167 0.075 RESID 8 (E): N 119.824 119.824 121.006 -1.182 RESID 8 (E): HA 4.708 4.708 4.658 0.050 RESID 8 (E): C 175.138 175.138 175.617 -0.479 RESID 8 (E): CA 55.018 55.018 54.769 0.249 RESID 8 (E): CB 32.660 32.660 32.759 -0.099 RESID 8 (E): H 8.428 8.428 8.743 -0.315 RESID 9 (G): N 112.265 112.265 112.483 -0.218 RESID 9 (G): CA 44.687 44.687 44.514 0.173 RESID 9 (G): H 8.498 8.498 8.320 0.178 RESID 10 (P): HA 4.453 4.453 4.516 -0.063 RESID 10 (P): C 175.902 175.902 176.667 -0.765 RESID 10 (P): CA 62.256 62.256 62.818 -0.562 RESID 10 (P): CB 32.312 32.312 32.295 0.017 RESID 11 (A): N 123.340 123.340 124.599 -1.259 RESID 11 (A): HA 4.161 4.161 4.133 0.028 RESID 11 (A): C 179.442 179.442 178.221 1.221 RESID 11 (A): CA 53.666 53.666 53.154 0.512 RESID 11 (A): CB 17.902 17.902 18.639 -0.737 RESID 11 (A): H 8.424 8.424 8.413 0.011 RESID 12 (G): N 111.386 111.386 111.445 -0.059 RESID 12 (G): C 174.908 174.908 174.566 0.342 RESID 12 (G): CA 45.155 45.155 44.564 0.591 RESID 12 (G): H 8.795 8.795 8.579 0.216 RESID 13 (C): N 118.593 118.593 117.183 1.410 RESID 13 (C): HA 4.575 4.575 4.826 -0.251 RESID 13 (C): C 173.390 173.390 174.522 -1.132 RESID 13 (C): CA 55.412 55.412 57.087 -1.675 RESID 13 (C): CB 40.858 40.858 28.889 11.969 RESID 13 (C): H 8.051 8.051 7.861 0.190 RESID 14 (K): N 120.527 120.527 121.834 -1.307 RESID 14 (K): HA 4.413 4.413 4.444 -0.031 RESID 14 (K): C 174.523 174.523 176.060 -1.537 RESID 14 (K): CA 56.695 56.695 55.371 1.324 RESID 14 (K): CB 34.840 34.840 33.298 1.542 RESID 14 (K): H 8.661 8.661 8.304 0.357 RESID 15 (K): N 120.000 120.000 118.387 1.613 RESID 15 (K): HA 4.045 4.045 4.861 -0.816 RESID 15 (K): C 174.446 174.446 175.573 -1.127 RESID 15 (K): CA 55.806 55.806 54.363 1.443 RESID 15 (K): CB 34.975 34.975 36.302 -1.327 RESID 15 (K): H 7.335 7.335 8.380 -1.045 RESID 16 (Y): N 118.242 118.242 122.450 -4.208 RESID 16 (Y): HA 3.609 3.609 4.119 -0.510 RESID 16 (Y): C 176.146 176.146 175.927 0.219 RESID 16 (Y): CA 59.985 59.985 60.889 -0.904 RESID 16 (Y): CB 39.182 39.182 38.787 0.395 RESID 16 (Y): H 9.183 9.183 8.473 0.710 RESID 17 (D): N 123.164 123.164 122.386 0.778 RESID 17 (D): HA 4.089 4.089 3.931 0.158 RESID 17 (D): C 174.793 174.793 174.461 0.332 RESID 17 (D): CA 55.382 55.382 55.224 0.158 RESID 17 (D): CB 39.934 39.934 39.044 0.890 RESID 17 (D): H 9.185 9.185 7.950 1.235 RESID 18 (V): N 121.230 121.230 116.642 4.588 RESID 18 (V): HA 3.969 3.969 4.178 -0.209 RESID 18 (V): C 175.615 175.615 175.331 0.284 RESID 18 (V): CA 62.527 62.527 60.321 2.206 RESID 18 (V): CB 31.705 31.705 35.981 -4.276 RESID 18 (V): H 7.873 7.873 7.596 0.277 RESID 19 (E): N 126.328 126.328 123.689 2.639 RESID 19 (E): HA 4.851 4.851 4.580 0.271 RESID 19 (E): C 175.883 175.883 176.116 -0.233 RESID 19 (E): CA 57.427 57.427 57.515 -0.088 RESID 19 (E): CB 29.543 29.543 30.790 -1.246 RESID 19 (E): H 8.437 8.437 8.531 -0.094 RESID 20 (C): N 117.715 117.715 118.498 -0.783 RESID 20 (C): HA 4.920 4.920 4.954 -0.034 RESID 20 (C): C 172.746 172.746 173.799 -1.053 RESID 20 (C): CA 53.849 53.849 56.188 -2.339 RESID 20 (C): CB 45.604 45.604 30.925 14.679 RESID 20 (C): H 8.357 8.357 8.434 -0.076 RESID 21 (D): N 119.297 119.297 121.985 -2.688 RESID 21 (D): HA 4.780 4.780 4.990 -0.210 RESID 21 (D): C 175.903 175.903 176.799 -0.896 RESID 21 (D): CA 53.839 53.839 54.114 -0.275 RESID 21 (D): H 8.077 8.077 8.693 -0.616 RESID 22 (S): N 113.751 113.751 116.609 -2.858 RESID 22 (S): HA 4.066 4.066 4.118 -0.052 RESID 22 (S): C 175.610 175.610 174.704 0.906 RESID 22 (S): CA 59.986 59.986 59.228 0.758 RESID 22 (S): CB 63.377 63.377 62.394 0.983 RESID 22 (S): H 8.477 8.477 8.968 -0.491 RESID 23 (G): N 112.441 112.441 106.138 6.303 RESID 23 (G): C 175.341 175.341 174.407 0.934 RESID 23 (G): CA 45.625 45.625 45.918 -0.293 RESID 23 (G): H 8.666 8.666 8.333 0.333 RESID 24 (E): N 115.429 115.429 119.708 -4.279 RESID 24 (E): HA 4.320 4.320 4.643 -0.323 RESID 24 (E): CA 56.875 56.875 55.172 1.703 RESID 24 (E): CB 32.969 32.969 30.135 2.834 RESID 24 (E): H 7.852 7.852 7.879 -0.027 RESID 25 (C): HA 4.880 4.880 4.677 0.203 RESID 25 (C): C 175.605 175.605 175.147 0.458 RESID 25 (C): CA 56.417 56.417 58.496 -2.079 RESID 25 (C): CB 40.007 40.007 28.668 11.339 RESID 26 (C): N 122.988 122.988 122.400 0.588 RESID 26 (C): HA 4.569 4.569 4.461 0.108 RESID 26 (C): C 172.335 172.335 176.275 -3.940 RESID 26 (C): CA 55.441 55.441 59.768 -4.327 RESID 26 (C): CB 38.977 38.977 28.882 10.095 RESID 26 (C): H 9.987 9.987 8.795 1.192 RESID 27 (Q): N 119.472 119.472 119.867 -0.395 RESID 27 (Q): HA 4.156 4.156 4.157 -0.001 RESID 27 (Q): C 178.958 178.958 176.937 2.021 RESID 27 (Q): CA 59.397 59.397 58.179 1.218 RESID 27 (Q): CB 29.134 29.134 29.448 -0.313 RESID 27 (Q): H 8.129 8.129 8.295 -0.166 RESID 28 (K): N 111.211 111.211 114.687 -3.476 RESID 28 (K): HA 5.398 5.398 4.949 0.449 RESID 28 (K): C 174.506 174.506 174.780 -0.274 RESID 28 (K): CA 54.717 54.717 55.412 -0.695 RESID 28 (K): CB 40.222 40.222 37.317 2.905 RESID 28 (K): H 7.945 7.945 7.508 0.437 RESID 29 (Q): N 120.527 120.527 118.769 1.758 RESID 29 (Q): HA 5.273 5.273 5.147 0.126 RESID 29 (Q): C 173.392 173.392 173.656 -0.264 RESID 29 (Q): CA 54.499 54.499 55.106 -0.607 RESID 29 (Q): CB 32.993 32.993 33.488 -0.495 RESID 29 (Q): H 9.096 9.096 8.902 0.194 RESID 30 (Y): N 130.371 130.371 125.157 5.214 RESID 30 (Y): HA 3.824 3.824 3.968 -0.144 RESID 30 (Y): C 173.213 173.213 173.254 -0.041 RESID 30 (Y): CA 58.018 58.018 56.862 1.156 RESID 30 (Y): CB 35.574 35.574 37.385 -1.811 RESID 30 (Y): H 8.378 8.378 8.412 -0.034 RESID 31 (L): N 132.129 132.129 124.345 7.784 RESID 31 (L): HA 3.855 3.855 4.442 -0.587 RESID 31 (L): C 174.716 174.716 176.824 -2.108 RESID 31 (L): CA 52.890 52.890 53.964 -1.073 RESID 31 (L): CB 46.322 46.322 44.356 1.966 RESID 31 (L): H 8.015 8.015 8.310 -0.295 RESID 32 (W): N 126.855 126.855 122.933 3.922 RESID 32 (W): HA 3.674 3.674 3.859 -0.185 RESID 32 (W): C 176.444 176.444 175.363 1.081 RESID 32 (W): CA 57.808 57.808 57.841 -0.033 RESID 32 (W): CB 24.551 24.551 26.718 -2.167 RESID 32 (W): H 8.835 8.835 8.504 0.331 RESID 33 (Y): N 109.453 109.453 110.558 -1.105 RESID 33 (Y): HA 3.441 3.441 3.191 0.250 RESID 33 (Y): C 173.802 173.802 174.495 -0.693 RESID 33 (Y): CA 59.804 59.804 58.863 0.941 RESID 33 (Y): CB 35.213 35.213 36.049 -0.836 RESID 33 (Y): H 8.021 8.021 7.775 0.246 RESID 34 (K): N 116.660 116.660 117.544 -0.884 RESID 34 (K): HA 4.415 4.415 4.671 -0.256 RESID 34 (K): C 174.545 174.545 174.685 -0.140 RESID 34 (K): CA 55.268 55.268 55.040 0.228 RESID 34 (K): CB 37.142 37.142 35.949 1.193 RESID 34 (K): H 6.799 6.799 7.350 -0.551 RESID 35 (W): N 122.637 122.637 125.762 -3.125 RESID 35 (W): HA 4.565 4.565 5.214 -0.649 RESID 35 (W): C 176.720 176.720 177.027 -0.307 RESID 35 (W): CA 58.264 58.264 57.570 0.694 RESID 35 (W): CB 29.346 29.346 29.343 0.003 RESID 35 (W): H 8.786 8.786 8.914 -0.128 RESID 36 (R): N 125.976 125.976 124.006 1.970 RESID 36 (R): HA 5.133 5.133 5.090 0.043 RESID 36 (R): CA 53.125 53.125 52.938 0.187 RESID 36 (R): CB 31.094 31.094 30.960 0.134 RESID 36 (R): H 9.128 9.128 8.739 0.389 RESID 37 (P): HA 5.364 5.364 4.834 0.530 RESID 37 (P): C 175.961 175.961 176.053 -0.092 RESID 37 (P): CA 62.020 62.020 62.520 -0.500 RESID 37 (P): CB 32.149 32.149 32.788 -0.639 RESID 38 (L): N 116.660 116.660 117.614 -0.954 RESID 38 (L): HA 5.613 5.613 5.249 0.364 RESID 38 (L): C 177.828 177.828 175.980 1.848 RESID 38 (L): CA 52.488 52.488 53.566 -1.079 RESID 38 (L): CB 45.969 45.969 45.896 0.073 RESID 38 (L): H 7.047 7.047 8.411 -1.364 RESID 39 (D): N 117.187 117.187 120.906 -3.719 RESID 39 (D): HA 4.665 4.665 4.847 -0.182 RESID 39 (D): C 173.855 173.855 174.813 -0.958 RESID 39 (D): CA 53.115 53.115 52.940 0.175 RESID 39 (D): CB 44.870 44.870 44.043 0.827 RESID 39 (D): H 9.136 9.136 8.465 0.671 RESID 40 (C): N 122.812 122.812 125.132 -2.320 RESID 40 (C): HA 4.645 4.645 4.493 0.152 RESID 40 (C): C 173.638 173.638 174.613 -0.975 RESID 40 (C): CA 56.149 56.149 59.491 -3.342 RESID 40 (C): CB 38.887 38.887 25.069 13.818 RESID 40 (C): H 8.704 8.704 8.970 -0.266 RESID 41 (R): N 131.953 131.953 126.683 5.270 RESID 41 (R): HA 4.686 4.686 4.671 0.015 RESID 41 (R): C 175.082 175.082 174.817 0.265 RESID 41 (R): CA 54.050 54.050 53.886 0.164 RESID 41 (R): CB 32.462 32.462 34.259 -1.797 RESID 41 (R): H 8.742 8.742 8.560 0.182 RESID 42 (C): N 123.340 123.340 120.159 3.181 RESID 42 (C): HA 5.216 5.216 5.266 -0.050 RESID 42 (C): C 174.439 174.439 174.985 -0.546 RESID 42 (C): CA 55.531 55.531 57.981 -2.450 RESID 42 (C): CB 44.384 44.384 25.938 18.446 RESID 42 (C): H 8.945 8.945 8.754 0.191 RESID 43 (L): N 125.976 125.976 124.138 1.838 RESID 43 (L): HA 4.544 4.544 4.730 -0.186 RESID 43 (L): C 176.723 176.723 175.517 1.206 RESID 43 (L): CA 54.458 54.458 55.133 -0.675 RESID 43 (L): CB 43.516 43.516 44.221 -0.705 RESID 43 (L): H 8.722 8.722 8.113 0.609 RESID 44 (K): N 122.285 122.285 122.210 0.075 RESID 44 (K): HA 4.521 4.521 4.503 0.018 RESID 44 (K): C 176.254 176.254 175.467 0.787 RESID 44 (K): CA 56.395 56.395 55.612 0.783 RESID 44 (K): CB 33.171 33.171 34.710 -1.539 RESID 44 (K): H 8.577 8.577 8.445 0.132 RESID 45 (S): N 117.715 117.715 117.454 0.261 RESID 45 (S): HA 4.562 4.562 4.613 -0.051 RESID 45 (S): C 174.264 174.264 175.006 -0.742 RESID 45 (S): CA 57.318 57.318 57.708 -0.390 RESID 45 (S): CB 64.221 64.221 62.907 1.314 RESID 45 (S): H 8.254 8.254 8.572 -0.318 RESID 46 (G): N 111.386 111.386 114.180 -2.794 RESID 46 (G): C 174.068 174.068 173.702 0.366 RESID 46 (G): CA 45.310 45.310 44.670 0.640 RESID 46 (G): H 8.405 8.405 8.632 -0.227 RESID 47 (F): N 120.703 120.703 120.998 -0.295 RESID 47 (F): HA 4.364 4.364 4.761 -0.397 RESID 47 (F): C 176.313 176.313 175.932 0.381 RESID 47 (F): CA 58.892 58.892 56.743 2.149 RESID 47 (F): CB 39.249 39.249 40.174 -0.925 RESID 47 (F): H 8.362 8.362 7.650 0.712 RESID 48 (F): N 117.363 117.363 119.998 -2.635 RESID 48 (F): HA 4.670 4.670 4.442 0.228 RESID 48 (F): C 175.325 175.325 175.869 -0.544 RESID 48 (F): CA 57.687 57.687 58.707 -1.020 RESID 48 (F): CB 39.669 39.669 38.949 0.720 RESID 48 (F): H 8.316 8.316 8.404 -0.088 RESID 49 (S): N 114.726 114.726 117.424 -2.698 RESID 49 (S): HA 4.498 4.498 4.494 0.004 RESID 49 (S): C 174.190 174.190 173.426 0.764 RESID 49 (S): CA 58.441 58.441 57.538 0.903 RESID 49 (S): CB 64.234 64.234 63.079 1.155 RESID 49 (S): H 7.831 7.831 7.002 0.829 RESID 50 (S): N 117.363 117.363 120.148 -2.785 RESID 50 (S): HA 4.682 4.682 4.441 0.241 RESID 50 (S): C 173.200 173.200 173.628 -0.428 RESID 50 (S): CA 58.394 58.394 58.336 0.058 RESID 50 (S): CB 64.843 64.843 64.238 0.605 RESID 50 (S): H 8.396 8.396 8.218 0.178 RESID 51 (K): N 122.812 122.812 123.295 -0.483 RESID 51 (K): HA 4.528 4.528 4.380 0.148 RESID 51 (K): C 175.239 175.239 176.140 -0.901 RESID 51 (K): CA 55.759 55.759 55.427 0.332 RESID 51 (K): CB 34.450 34.450 34.256 0.194 RESID 51 (K): H 8.453 8.453 8.096 0.357 RESID 52 (C): N 124.922 124.922 123.206 1.716 RESID 52 (C): HA 5.525 5.525 4.931 0.594 RESID 52 (C): C 174.345 174.345 174.434 -0.089 RESID 52 (C): CA 55.786 55.786 58.210 -2.424 RESID 52 (C): CB 47.500 47.500 25.403 22.097 RESID 52 (C): H 8.828 8.828 8.866 -0.038 RESID 53 (V): N 117.187 117.187 118.745 -1.558 RESID 53 (V): HA 5.011 5.011 4.876 0.135 RESID 53 (V): C 176.396 176.396 174.318 2.078 RESID 53 (V): CA 59.190 59.190 58.270 0.920 RESID 53 (V): CB 37.293 37.293 34.443 2.850 RESID 53 (V): H 8.625 8.625 8.969 -0.344 RESID 54 (C): N 120.703 120.703 120.181 0.522 RESID 54 (C): HA 5.012 5.012 4.557 0.455 RESID 54 (C): C 175.637 175.637 174.300 1.337 RESID 54 (C): CA 55.432 55.432 59.709 -4.277 RESID 54 (C): CB 40.268 40.268 26.244 14.024 RESID 54 (C): H 8.072 8.072 8.301 -0.229 RESID 55 (R): N 124.922 124.922 122.478 2.444 RESID 55 (R): HA 4.853 4.853 4.760 0.093 RESID 55 (R): C 174.029 174.029 174.564 -0.535 RESID 55 (R): CA 53.194 53.194 54.052 -0.858 RESID 55 (R): CB 35.049 35.049 34.772 0.277 RESID 55 (R): H 9.378 9.378 8.139 1.239 RESID 56 (D): N 117.011 117.011 122.000 -4.989 RESID 56 (D): HA 5.244 5.244 5.062 0.182 RESID 56 (D): C 175.192 175.192 175.811 -0.619 RESID 56 (D): CA 53.525 53.525 54.442 -0.917 RESID 56 (D): CB 39.655 39.655 41.228 -1.573 RESID 56 (D): H 9.693 9.693 8.820 0.873 N HA C CA CB H RESID 3 (K): 1.672 -0.302 -0.083 -0.048 -0.453 -0.366 RESID 4 (D): -0.551 0.068 -0.248 -0.206 0.490 -0.223 RESID 5 (G): -1.728 ----- 0.131 0.794 ----- 0.056 RESID 6 (D): -1.913 -0.242 -0.203 -0.436 -0.872 0.476 RESID 7 (V): -8.235 0.268 1.600 0.491 1.579 0.075 RESID 8 (E): -1.182 0.050 -0.479 0.249 -0.099 -0.315 RESID 9 (G): -0.218 ----- ----- 0.173 ----- 0.178 RESID 10 (P): ----- -0.063 -0.765 -0.562 0.017 ----- RESID 11 (A): -1.259 0.028 1.221 0.512 -0.737 0.011 RESID 12 (G): -0.059 ----- 0.342 0.591 ----- 0.216 RESID 13 (C): 1.410 -0.251 -1.132 -1.675 11.969 0.190 RESID 14 (K): -1.307 -0.031 -1.537 1.324 1.542 0.357 RESID 15 (K): 1.613 -0.816 -1.127 1.443 -1.327 -1.045 RESID 16 (Y): -4.208 -0.510 0.219 -0.904 0.395 0.710 RESID 17 (D): 0.778 0.158 0.332 0.158 0.890 1.235 RESID 18 (V): 4.588 -0.209 0.284 2.206 -4.276 0.277 RESID 19 (E): 2.639 0.271 -0.233 -0.088 -1.246 -0.094 RESID 20 (C): -0.783 -0.034 -1.053 -2.339 14.679 -0.076 RESID 21 (D): -2.688 -0.210 -0.896 -0.275 ----- -0.616 RESID 22 (S): -2.858 -0.052 0.906 0.758 0.983 -0.491 RESID 23 (G): 6.303 ----- 0.934 -0.293 ----- 0.333 RESID 24 (E): -4.279 -0.323 ----- 1.703 2.834 -0.027 RESID 25 (C): ----- 0.203 0.458 -2.079 11.339 ----- RESID 26 (C): 0.588 0.108 -3.940 -4.327 10.095 1.192 RESID 27 (Q): -0.395 -0.001 2.021 1.218 -0.313 -0.166 RESID 28 (K): -3.476 0.449 -0.274 -0.695 2.905 0.437 RESID 29 (Q): 1.758 0.126 -0.264 -0.607 -0.495 0.194 RESID 30 (Y): 5.214 -0.144 -0.041 1.156 -1.811 -0.034 RESID 31 (L): 7.784 -0.587 -2.108 -1.073 1.966 -0.295 RESID 32 (W): 3.922 -0.185 1.081 -0.033 -2.167 0.331 RESID 33 (Y): -1.105 0.250 -0.693 0.941 -0.836 0.246 RESID 34 (K): -0.884 -0.256 -0.140 0.228 1.193 -0.551 RESID 35 (W): -3.125 -0.649 -0.307 0.694 0.003 -0.128 RESID 36 (R): 1.970 0.043 ----- 0.187 0.134 0.389 RESID 37 (P): ----- 0.530 -0.092 -0.500 -0.639 ----- RESID 38 (L): -0.954 0.364 1.848 -1.079 0.073 -1.364 RESID 39 (D): -3.719 -0.182 -0.958 0.175 0.827 0.671 RESID 40 (C): -2.320 0.152 -0.975 -3.342 13.818 -0.266 RESID 41 (R): 5.270 0.015 0.265 0.164 -1.797 0.182 RESID 42 (C): 3.181 -0.050 -0.546 -2.450 18.446 0.191 RESID 43 (L): 1.838 -0.186 1.206 -0.675 -0.705 0.609 RESID 44 (K): 0.075 0.018 0.787 0.783 -1.539 0.132 RESID 45 (S): 0.261 -0.051 -0.742 -0.390 1.314 -0.318 RESID 46 (G): -2.794 ----- 0.366 0.640 ----- -0.227 RESID 47 (F): -0.295 -0.397 0.381 2.149 -0.925 0.712 RESID 48 (F): -2.635 0.228 -0.544 -1.020 0.720 -0.088 RESID 49 (S): -2.698 0.004 0.764 0.903 1.155 0.829 RESID 50 (S): -2.785 0.241 -0.428 0.058 0.605 0.178 RESID 51 (K): -0.483 0.148 -0.901 0.332 0.194 0.357 RESID 52 (C): 1.716 0.594 -0.089 -2.424 22.097 -0.038 RESID 53 (V): -1.558 0.135 2.078 0.920 2.850 -0.344 RESID 54 (C): 0.522 0.455 1.337 -4.277 14.024 -0.229 RESID 55 (R): 2.444 0.093 -0.535 -0.858 0.277 1.239 RESID 56 (D): -4.989 0.182 -0.619 -0.917 -1.573 0.873 DATA CS_STAT_INFO N RMS: 3.009 ppm Count: 52 Average Difference: 0.172 +/- 3.033 ppm DATA CS_STAT_INFO HA RMS: 0.311 ppm Count: 60 Average Difference: -0.041 +/- 0.311 ppm DATA CS_STAT_INFO C RMS: 1.050 ppm Count: 52 Average Difference: 0.064 +/- 1.058 ppm DATA CS_STAT_INFO CA RMS: 1.397 ppm Count: 55 Average Difference: 0.212 +/- 1.393 ppm DATA CS_STAT_INFO CB RMS: 6.211 ppm Count: 49 Average Difference: -2.375 +/- 5.799 ppm DATA CS_STAT_INFO HN RMS: 0.519 ppm Count: 52 Average Difference: -0.112 +/- 0.512 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.746 124.746 125.035 -0.289 RESID 2 (A): HA 4.227 4.227 4.388 -0.161 RESID 2 (A): C 176.106 176.106 177.087 -0.981 RESID 2 (A): CA 52.504 52.504 51.589 0.915 RESID 2 (A): CB 19.016 19.016 19.093 -0.077 RESID 2 (A): H 8.421 8.421 7.970 0.451 RESID 3 (K): N 120.527 120.527 122.693 -2.166 RESID 3 (K): HA 4.336 4.336 4.053 0.283 RESID 3 (K): C 175.343 175.343 176.127 -0.784 RESID 3 (K): CA 54.848 54.848 56.464 -1.616 RESID 3 (K): CB 34.392 34.392 33.498 0.893 RESID 3 (K): H 8.275 8.275 8.415 -0.140 RESID 4 (D): N 120.351 120.351 120.756 -0.405 RESID 4 (D): HA 4.377 4.377 4.449 -0.072 RESID 4 (D): C 177.084 177.084 177.534 -0.450 RESID 4 (D): CA 55.908 55.908 55.838 0.070 RESID 4 (D): CB 41.206 41.206 41.150 0.056 RESID 4 (D): H 8.288 8.288 8.300 -0.012 RESID 5 (G): N 113.320 113.320 112.610 0.710 RESID 5 (G): C 174.205 174.205 174.088 0.117 RESID 5 (G): CA 45.496 45.496 45.157 0.339 RESID 5 (G): H 8.823 8.823 8.903 -0.080 RESID 6 (D): N 121.054 121.054 121.257 -0.203 RESID 6 (D): HA 4.641 4.641 5.148 -0.507 RESID 6 (D): C 175.139 175.139 175.417 -0.278 RESID 6 (D): CA 55.022 55.022 53.838 1.184 RESID 6 (D): CB 41.095 41.095 42.647 -1.552 RESID 6 (D): H 8.291 8.291 7.783 0.508 RESID 7 (V): N 110.156 110.156 115.545 -5.389 RESID 7 (V): HA 5.505 5.505 5.126 0.379 RESID 7 (V): C 175.917 175.917 174.079 1.838 RESID 7 (V): CA 59.486 59.486 59.051 0.435 RESID 7 (V): CB 37.503 37.503 35.877 1.626 RESID 7 (V): H 8.242 8.242 8.280 -0.038 RESID 8 (E): N 119.824 119.824 121.490 -1.666 RESID 8 (E): HA 4.708 4.708 4.638 0.070 RESID 8 (E): C 175.138 175.138 175.167 -0.029 RESID 8 (E): CA 55.018 55.018 54.648 0.370 RESID 8 (E): CB 32.660 32.660 32.529 0.132 RESID 8 (E): H 8.428 8.428 8.795 -0.367 RESID 9 (G): N 112.265 112.265 112.276 -0.011 RESID 9 (G): CA 44.687 44.687 44.401 0.286 RESID 9 (G): H 8.498 8.498 8.105 0.393 RESID 10 (P): HA 4.453 4.453 4.502 -0.049 RESID 10 (P): C 175.902 175.902 176.658 -0.756 RESID 10 (P): CA 62.256 62.256 62.816 -0.560 RESID 10 (P): CB 32.312 32.312 32.254 0.058 RESID 11 (A): N 123.340 123.340 124.779 -1.439 RESID 11 (A): HA 4.161 4.161 4.127 0.034 RESID 11 (A): C 179.442 179.442 178.204 1.238 RESID 11 (A): CA 53.666 53.666 53.186 0.480 RESID 11 (A): CB 17.902 17.902 18.641 -0.739 RESID 11 (A): H 8.424 8.424 8.414 0.010 RESID 12 (G): N 111.386 111.386 111.669 -0.283 RESID 12 (G): C 174.908 174.908 174.790 0.118 RESID 12 (G): CA 45.155 45.155 44.517 0.638 RESID 12 (G): H 8.795 8.795 8.592 0.203 RESID 13 (C): N 118.593 118.593 117.356 1.237 RESID 13 (C): HA 4.575 4.575 4.731 -0.156 RESID 13 (C): C 173.390 173.390 174.866 -1.476 RESID 13 (C): CA 55.412 55.412 56.993 -1.581 RESID 13 (C): CB 40.858 40.858 28.811 12.047 RESID 13 (C): H 8.051 8.051 7.907 0.144 RESID 14 (K): N 120.527 120.527 122.333 -1.806 RESID 14 (K): HA 4.413 4.413 4.407 0.006 RESID 14 (K): C 174.523 174.523 176.343 -1.820 RESID 14 (K): CA 56.695 56.695 55.291 1.404 RESID 14 (K): CB 34.840 34.840 31.823 3.017 RESID 14 (K): H 8.661 8.661 8.397 0.264 RESID 15 (K): N 120.000 120.000 124.099 -4.099 RESID 15 (K): HA 4.045 4.045 4.298 -0.253 RESID 15 (K): C 174.446 174.446 176.176 -1.730 RESID 15 (K): CA 55.806 55.806 55.903 -0.097 RESID 15 (K): CB 34.975 34.975 33.823 1.152 RESID 15 (K): H 7.335 7.335 8.450 -1.115 RESID 16 (Y): N 118.242 118.242 120.605 -2.363 RESID 16 (Y): HA 3.609 3.609 4.213 -0.604 RESID 16 (Y): C 176.146 176.146 176.386 -0.240 RESID 16 (Y): CA 59.985 59.985 59.823 0.162 RESID 16 (Y): CB 39.182 39.182 38.831 0.351 RESID 16 (Y): H 9.183 9.183 7.886 1.297 RESID 17 (D): N 123.164 123.164 120.473 2.691 RESID 17 (D): HA 4.089 4.089 3.826 0.263 RESID 17 (D): C 174.793 174.793 174.143 0.650 RESID 17 (D): CA 55.382 55.382 55.402 -0.020 RESID 17 (D): CB 39.934 39.934 39.303 0.631 RESID 17 (D): H 9.185 9.185 7.762 1.423 RESID 18 (V): N 121.230 121.230 115.374 5.856 RESID 18 (V): HA 3.969 3.969 4.146 -0.177 RESID 18 (V): C 175.615 175.615 175.112 0.503 RESID 18 (V): CA 62.527 62.527 60.273 2.254 RESID 18 (V): CB 31.705 31.705 36.391 -4.686 RESID 18 (V): H 7.873 7.873 7.511 0.362 RESID 19 (E): N 126.328 126.328 123.789 2.539 RESID 19 (E): HA 4.851 4.851 4.449 0.402 RESID 19 (E): C 175.883 175.883 175.794 0.089 RESID 19 (E): CA 57.427 57.427 57.664 -0.237 RESID 19 (E): CB 29.543 29.543 30.818 -1.275 RESID 19 (E): H 8.437 8.437 8.529 -0.092 RESID 20 (C): N 117.715 117.715 115.034 2.681 RESID 20 (C): HA 4.920 4.920 4.883 0.037 RESID 20 (C): C 172.746 172.746 173.774 -1.028 RESID 20 (C): CA 53.849 53.849 56.435 -2.586 RESID 20 (C): CB 45.604 45.604 30.769 14.835 RESID 20 (C): H 8.357 8.357 8.354 0.003 RESID 21 (D): N 119.297 119.297 121.990 -2.693 RESID 21 (D): HA 4.780 4.780 4.964 -0.184 RESID 21 (D): C 175.903 175.903 176.469 -0.566 RESID 21 (D): CA 53.839 53.839 54.226 -0.387 RESID 21 (D): H 8.077 8.077 8.666 -0.589 RESID 22 (S): N 113.751 113.751 115.623 -1.872 RESID 22 (S): HA 4.066 4.066 4.114 -0.048 RESID 22 (S): C 175.610 175.610 174.722 0.888 RESID 22 (S): CA 59.986 59.986 58.970 1.016 RESID 22 (S): CB 63.377 63.377 62.387 0.990 RESID 22 (S): H 8.477 8.477 8.948 -0.471 RESID 23 (G): N 112.441 112.441 106.038 6.403 RESID 23 (G): C 175.341 175.341 174.531 0.810 RESID 23 (G): CA 45.625 45.625 45.787 -0.162 RESID 23 (G): H 8.666 8.666 8.427 0.239 RESID 24 (E): N 115.429 115.429 119.908 -4.479 RESID 24 (E): HA 4.320 4.320 4.582 -0.262 RESID 24 (E): CA 56.875 56.875 56.010 0.865 RESID 24 (E): CB 32.969 32.969 30.988 1.981 RESID 24 (E): H 7.852 7.852 7.842 0.010 RESID 25 (C): HA 4.880 4.880 4.669 0.211 RESID 25 (C): C 175.605 175.605 175.252 0.353 RESID 25 (C): CA 56.417 56.417 58.880 -2.463 RESID 25 (C): CB 40.007 40.007 28.733 11.274 RESID 26 (C): N 122.988 122.988 121.343 1.645 RESID 26 (C): HA 4.569 4.569 4.341 0.228 RESID 26 (C): C 172.335 172.335 176.500 -4.165 RESID 26 (C): CA 55.441 55.441 60.226 -4.785 RESID 26 (C): CB 38.977 38.977 28.680 10.297 RESID 26 (C): H 9.987 9.987 8.707 1.280 RESID 27 (Q): N 119.472 119.472 119.871 -0.399 RESID 27 (Q): HA 4.156 4.156 4.116 0.040 RESID 27 (Q): C 178.958 178.958 176.971 1.987 RESID 27 (Q): CA 59.397 59.397 58.166 1.231 RESID 27 (Q): CB 29.134 29.134 29.302 -0.168 RESID 27 (Q): H 8.129 8.129 8.262 -0.133 RESID 28 (K): N 111.211 111.211 115.189 -3.978 RESID 28 (K): HA 5.398 5.398 4.925 0.473 RESID 28 (K): C 174.506 174.506 174.707 -0.201 RESID 28 (K): CA 54.717 54.717 55.559 -0.841 RESID 28 (K): CB 40.222 40.222 37.306 2.916 RESID 28 (K): H 7.945 7.945 7.484 0.461 RESID 29 (Q): N 120.527 120.527 118.834 1.693 RESID 29 (Q): HA 5.273 5.273 5.195 0.078 RESID 29 (Q): C 173.392 173.392 173.806 -0.414 RESID 29 (Q): CA 54.499 54.499 55.188 -0.689 RESID 29 (Q): CB 32.993 32.993 33.545 -0.553 RESID 29 (Q): H 9.096 9.096 9.072 0.024 RESID 30 (Y): N 130.371 130.371 126.049 4.322 RESID 30 (Y): HA 3.824 3.824 4.168 -0.344 RESID 30 (Y): C 173.213 173.213 173.504 -0.291 RESID 30 (Y): CA 58.018 58.018 57.399 0.619 RESID 30 (Y): CB 35.574 35.574 37.727 -2.153 RESID 30 (Y): H 8.378 8.378 8.279 0.099 RESID 31 (L): N 132.129 132.129 125.158 6.971 RESID 31 (L): HA 3.855 3.855 4.405 -0.550 RESID 31 (L): C 174.716 174.716 176.237 -1.521 RESID 31 (L): CA 52.890 52.890 53.743 -0.853 RESID 31 (L): CB 46.322 46.322 45.306 1.016 RESID 31 (L): H 8.015 8.015 8.447 -0.432 RESID 32 (W): N 126.855 126.855 122.018 4.837 RESID 32 (W): HA 3.674 3.674 3.823 -0.149 RESID 32 (W): C 176.444 176.444 175.629 0.815 RESID 32 (W): CA 57.808 57.808 57.303 0.505 RESID 32 (W): CB 24.551 24.551 27.202 -2.651 RESID 32 (W): H 8.835 8.835 8.469 0.366 RESID 33 (Y): N 109.453 109.453 111.261 -1.808 RESID 33 (Y): HA 3.441 3.441 3.487 -0.046 RESID 33 (Y): C 173.802 173.802 174.682 -0.880 RESID 33 (Y): CA 59.804 59.804 58.576 1.228 RESID 33 (Y): CB 35.213 35.213 36.683 -1.470 RESID 33 (Y): H 8.021 8.021 7.751 0.270 RESID 34 (K): N 116.660 116.660 117.546 -0.886 RESID 34 (K): HA 4.415 4.415 4.592 -0.177 RESID 34 (K): C 174.545 174.545 174.149 0.396 RESID 34 (K): CA 55.268 55.268 55.634 -0.366 RESID 34 (K): CB 37.142 37.142 36.081 1.061 RESID 34 (K): H 6.799 6.799 7.050 -0.251 RESID 35 (W): N 122.637 122.637 124.504 -1.867 RESID 35 (W): HA 4.565 4.565 5.337 -0.772 RESID 35 (W): C 176.720 176.720 176.921 -0.201 RESID 35 (W): CA 58.264 58.264 57.288 0.976 RESID 35 (W): CB 29.346 29.346 29.692 -0.346 RESID 35 (W): H 8.786 8.786 8.712 0.074 RESID 36 (R): N 125.976 125.976 125.147 0.829 RESID 36 (R): HA 5.133 5.133 4.962 0.171 RESID 36 (R): CA 53.125 53.125 53.098 0.027 RESID 36 (R): CB 31.094 31.094 31.400 -0.306 RESID 36 (R): H 9.128 9.128 8.985 0.143 RESID 37 (P): HA 5.364 5.364 4.768 0.596 RESID 37 (P): C 175.961 175.961 176.044 -0.083 RESID 37 (P): CA 62.020 62.020 62.513 -0.493 RESID 37 (P): CB 32.149 32.149 32.714 -0.565 RESID 38 (L): N 116.660 116.660 117.560 -0.900 RESID 38 (L): HA 5.613 5.613 5.018 0.595 RESID 38 (L): C 177.828 177.828 175.646 2.182 RESID 38 (L): CA 52.488 52.488 53.806 -1.318 RESID 38 (L): CB 45.969 45.969 46.277 -0.308 RESID 38 (L): H 7.047 7.047 8.398 -1.351 RESID 39 (D): N 117.187 117.187 119.388 -2.201 RESID 39 (D): HA 4.665 4.665 4.783 -0.118 RESID 39 (D): C 173.855 173.855 174.403 -0.548 RESID 39 (D): CA 53.115 53.115 53.755 -0.640 RESID 39 (D): CB 44.870 44.870 44.311 0.559 RESID 39 (D): H 9.136 9.136 8.160 0.976 RESID 40 (C): N 122.812 122.812 123.869 -1.057 RESID 40 (C): HA 4.645 4.645 4.448 0.197 RESID 40 (C): C 173.638 173.638 174.254 -0.616 RESID 40 (C): CA 56.149 56.149 60.891 -4.742 RESID 40 (C): CB 38.887 38.887 24.699 14.188 RESID 40 (C): H 8.704 8.704 8.752 -0.048 RESID 41 (R): N 131.953 131.953 127.168 4.785 RESID 41 (R): HA 4.686 4.686 4.626 0.060 RESID 41 (R): C 175.082 175.082 174.748 0.334 RESID 41 (R): CA 54.050 54.050 54.411 -0.361 RESID 41 (R): CB 32.462 32.462 33.124 -0.662 RESID 41 (R): H 8.742 8.742 8.746 -0.004 RESID 42 (C): N 123.340 123.340 123.648 -0.308 RESID 42 (C): HA 5.216 5.216 5.463 -0.247 RESID 42 (C): C 174.439 174.439 174.532 -0.093 RESID 42 (C): CA 55.531 55.531 57.975 -2.445 RESID 42 (C): CB 44.384 44.384 27.073 17.311 RESID 42 (C): H 8.945 8.945 8.677 0.268 RESID 43 (L): N 125.976 125.976 125.198 0.778 RESID 43 (L): HA 4.544 4.544 4.863 -0.319 RESID 43 (L): C 176.723 176.723 174.321 2.402 RESID 43 (L): CA 54.458 54.458 54.586 -0.128 RESID 43 (L): CB 43.516 43.516 44.785 -1.269 RESID 43 (L): H 8.722 8.722 8.417 0.305 RESID 44 (K): N 122.285 122.285 119.683 2.602 RESID 44 (K): HA 4.521 4.521 4.588 -0.067 RESID 44 (K): C 176.254 176.254 175.340 0.914 RESID 44 (K): CA 56.395 56.395 55.969 0.426 RESID 44 (K): CB 33.171 33.171 34.130 -0.959 RESID 44 (K): H 8.577 8.577 8.333 0.244 RESID 45 (S): N 117.715 117.715 117.960 -0.245 RESID 45 (S): HA 4.562 4.562 4.647 -0.085 RESID 45 (S): C 174.264 174.264 174.376 -0.112 RESID 45 (S): CA 57.318 57.318 57.819 -0.501 RESID 45 (S): CB 64.221 64.221 63.319 0.902 RESID 45 (S): H 8.254 8.254 8.656 -0.402 RESID 46 (G): N 111.386 111.386 110.623 0.763 RESID 46 (G): C 174.068 174.068 174.272 -0.204 RESID 46 (G): CA 45.310 45.310 45.951 -0.641 RESID 46 (G): H 8.405 8.405 8.600 -0.195 RESID 47 (F): N 120.703 120.703 118.343 2.360 RESID 47 (F): HA 4.364 4.364 4.573 -0.209 RESID 47 (F): C 176.313 176.313 175.997 0.316 RESID 47 (F): CA 58.892 58.892 57.134 1.758 RESID 47 (F): CB 39.249 39.249 39.709 -0.460 RESID 47 (F): H 8.362 8.362 7.909 0.453 RESID 48 (F): N 117.363 117.363 116.981 0.382 RESID 48 (F): HA 4.670 4.670 4.842 -0.172 RESID 48 (F): C 175.325 175.325 175.661 -0.336 RESID 48 (F): CA 57.687 57.687 58.187 -0.500 RESID 48 (F): CB 39.669 39.669 39.475 0.194 RESID 48 (F): H 8.316 8.316 7.756 0.560 RESID 49 (S): N 114.726 114.726 117.631 -2.905 RESID 49 (S): HA 4.498 4.498 4.663 -0.165 RESID 49 (S): C 174.190 174.190 173.800 0.390 RESID 49 (S): CA 58.441 58.441 57.335 1.106 RESID 49 (S): CB 64.234 64.234 63.139 1.095 RESID 49 (S): H 7.831 7.831 7.308 0.523 RESID 50 (S): N 117.363 117.363 121.838 -4.475 RESID 50 (S): HA 4.682 4.682 4.315 0.367 RESID 50 (S): C 173.200 173.200 174.602 -1.402 RESID 50 (S): CA 58.394 58.394 58.480 -0.085 RESID 50 (S): CB 64.843 64.843 63.966 0.877 RESID 50 (S): H 8.396 8.396 8.448 -0.052 RESID 51 (K): N 122.812 122.812 124.328 -1.516 RESID 51 (K): HA 4.528 4.528 4.638 -0.110 RESID 51 (K): C 175.239 175.239 175.228 0.011 RESID 51 (K): CA 55.759 55.759 55.128 0.631 RESID 51 (K): CB 34.450 34.450 34.380 0.070 RESID 51 (K): H 8.453 8.453 8.114 0.339 RESID 52 (C): N 124.922 124.922 120.504 4.418 RESID 52 (C): HA 5.525 5.525 5.256 0.269 RESID 52 (C): C 174.345 174.345 174.508 -0.163 RESID 52 (C): CA 55.786 55.786 58.114 -2.328 RESID 52 (C): CB 47.500 47.500 26.388 21.112 RESID 52 (C): H 8.828 8.828 8.838 -0.010 RESID 53 (V): N 117.187 117.187 118.855 -1.668 RESID 53 (V): HA 5.011 5.011 4.628 0.383 RESID 53 (V): C 176.396 176.396 174.293 2.103 RESID 53 (V): CA 59.190 59.190 59.950 -0.760 RESID 53 (V): CB 37.293 37.293 35.318 1.975 RESID 53 (V): H 8.625 8.625 9.048 -0.423 RESID 54 (C): N 120.703 120.703 122.595 -1.892 RESID 54 (C): HA 5.012 5.012 4.581 0.431 RESID 54 (C): C 175.637 175.637 174.936 0.701 RESID 54 (C): CA 55.432 55.432 59.822 -4.390 RESID 54 (C): CB 40.268 40.268 24.503 15.765 RESID 54 (C): H 8.072 8.072 8.376 -0.304 RESID 55 (R): N 124.922 124.922 125.892 -0.970 RESID 55 (R): HA 4.853 4.853 4.933 -0.080 RESID 55 (R): C 174.029 174.029 175.154 -1.125 RESID 55 (R): CA 53.194 53.194 53.437 -0.243 RESID 55 (R): CB 35.049 35.049 33.460 1.589 RESID 55 (R): H 9.378 9.378 8.716 0.662 RESID 56 (D): N 117.011 117.011 122.249 -5.238 RESID 56 (D): HA 5.244 5.244 4.883 0.361 RESID 56 (D): C 175.192 175.192 175.746 -0.554 RESID 56 (D): CA 53.525 53.525 53.921 -0.396 RESID 56 (D): CB 39.655 39.655 40.643 -0.988 RESID 56 (D): H 9.693 9.693 8.554 1.139 N HA C CA CB H RESID 3 (K): -2.166 0.283 -0.784 -1.616 0.893 -0.140 RESID 4 (D): -0.405 -0.072 -0.450 0.070 0.056 -0.012 RESID 5 (G): 0.710 ----- 0.117 0.339 ----- -0.080 RESID 6 (D): -0.203 -0.507 -0.278 1.184 -1.552 0.508 RESID 7 (V): -5.389 0.379 1.838 0.435 1.626 -0.038 RESID 8 (E): -1.666 0.070 -0.029 0.370 0.132 -0.367 RESID 9 (G): -0.011 ----- ----- 0.286 ----- 0.393 RESID 10 (P): ----- -0.049 -0.756 -0.560 0.058 ----- RESID 11 (A): -1.439 0.034 1.238 0.480 -0.739 0.010 RESID 12 (G): -0.283 ----- 0.118 0.638 ----- 0.203 RESID 13 (C): 1.237 -0.156 -1.476 -1.581 12.047 0.144 RESID 14 (K): -1.806 0.006 -1.820 1.404 3.017 0.264 RESID 15 (K): -4.099 -0.253 -1.730 -0.097 1.152 -1.115 RESID 16 (Y): -2.363 -0.604 -0.240 0.162 0.351 1.297 RESID 17 (D): 2.691 0.263 0.650 -0.020 0.631 1.423 RESID 18 (V): 5.856 -0.177 0.503 2.254 -4.686 0.362 RESID 19 (E): 2.539 0.402 0.089 -0.237 -1.275 -0.092 RESID 20 (C): 2.681 0.037 -1.028 -2.586 14.835 0.003 RESID 21 (D): -2.693 -0.184 -0.566 -0.387 ----- -0.589 RESID 22 (S): -1.872 -0.048 0.888 1.016 0.990 -0.471 RESID 23 (G): 6.403 ----- 0.810 -0.162 ----- 0.239 RESID 24 (E): -4.479 -0.262 ----- 0.865 1.981 0.010 RESID 25 (C): ----- 0.211 0.353 -2.463 11.274 ----- RESID 26 (C): 1.645 0.228 -4.165 -4.785 10.297 1.280 RESID 27 (Q): -0.399 0.040 1.987 1.231 -0.168 -0.133 RESID 28 (K): -3.978 0.473 -0.201 -0.841 2.916 0.461 RESID 29 (Q): 1.693 0.078 -0.414 -0.689 -0.553 0.024 RESID 30 (Y): 4.322 -0.344 -0.291 0.619 -2.153 0.099 RESID 31 (L): 6.971 -0.550 -1.521 -0.853 1.016 -0.432 RESID 32 (W): 4.837 -0.149 0.815 0.505 -2.651 0.366 RESID 33 (Y): -1.808 -0.046 -0.880 1.228 -1.470 0.270 RESID 34 (K): -0.886 -0.177 0.396 -0.366 1.061 -0.251 RESID 35 (W): -1.867 -0.772 -0.201 0.976 -0.346 0.074 RESID 36 (R): 0.829 0.171 ----- 0.027 -0.306 0.143 RESID 37 (P): ----- 0.596 -0.083 -0.493 -0.565 ----- RESID 38 (L): -0.900 0.595 2.182 -1.318 -0.308 -1.351 RESID 39 (D): -2.201 -0.118 -0.548 -0.640 0.559 0.976 RESID 40 (C): -1.057 0.197 -0.616 -4.742 14.188 -0.048 RESID 41 (R): 4.785 0.060 0.334 -0.361 -0.662 -0.004 RESID 42 (C): -0.308 -0.247 -0.093 -2.445 17.311 0.268 RESID 43 (L): 0.778 -0.319 2.402 -0.128 -1.269 0.305 RESID 44 (K): 2.602 -0.067 0.914 0.426 -0.959 0.244 RESID 45 (S): -0.245 -0.085 -0.112 -0.501 0.902 -0.402 RESID 46 (G): 0.763 ----- -0.204 -0.641 ----- -0.195 RESID 47 (F): 2.360 -0.209 0.316 1.758 -0.460 0.453 RESID 48 (F): 0.382 -0.172 -0.336 -0.500 0.194 0.560 RESID 49 (S): -2.905 -0.165 0.390 1.106 1.095 0.523 RESID 50 (S): -4.475 0.367 -1.402 -0.085 0.877 -0.052 RESID 51 (K): -1.516 -0.110 0.011 0.631 0.070 0.339 RESID 52 (C): 4.418 0.269 -0.163 -2.328 21.112 -0.010 RESID 53 (V): -1.668 0.383 2.103 -0.760 1.975 -0.423 RESID 54 (C): -1.892 0.431 0.701 -4.390 15.765 -0.304 RESID 55 (R): -0.970 -0.080 -1.125 -0.243 1.589 0.662 RESID 56 (D): -5.238 0.361 -0.554 -0.396 -0.988 1.139 DATA CS_STAT_INFO N RMS: 2.917 ppm Count: 52 Average Difference: 0.057 +/- 2.945 ppm DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 60 Average Difference: -0.054 +/- 0.319 ppm DATA CS_STAT_INFO C RMS: 1.128 ppm Count: 52 Average Difference: 0.075 +/- 1.136 ppm DATA CS_STAT_INFO CA RMS: 1.493 ppm Count: 55 Average Difference: 0.333 +/- 1.469 ppm DATA CS_STAT_INFO CB RMS: 6.192 ppm Count: 49 Average Difference: -2.424 +/- 5.757 ppm DATA CS_STAT_INFO HN RMS: 0.539 ppm Count: 52 Average Difference: -0.134 +/- 0.527 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.746 124.746 124.665 0.081 RESID 2 (A): HA 4.227 4.227 4.727 -0.500 RESID 2 (A): C 176.106 176.106 176.206 -0.100 RESID 2 (A): CA 52.504 52.504 51.140 1.364 RESID 2 (A): CB 19.016 19.016 19.916 -0.900 RESID 2 (A): H 8.421 8.421 8.209 0.212 RESID 3 (K): N 120.527 120.527 118.272 2.255 RESID 3 (K): HA 4.336 4.336 4.569 -0.233 RESID 3 (K): C 175.343 175.343 174.357 0.986 RESID 3 (K): CA 54.848 54.848 54.953 -0.105 RESID 3 (K): CB 34.392 34.392 34.607 -0.215 RESID 3 (K): H 8.275 8.275 8.622 -0.347 RESID 4 (D): N 120.351 120.351 120.917 -0.566 RESID 4 (D): HA 4.377 4.377 4.498 -0.121 RESID 4 (D): C 177.084 177.084 177.331 -0.247 RESID 4 (D): CA 55.908 55.908 55.603 0.305 RESID 4 (D): CB 41.206 41.206 40.549 0.657 RESID 4 (D): H 8.288 8.288 8.483 -0.195 RESID 5 (G): N 113.320 113.320 115.563 -2.243 RESID 5 (G): C 174.205 174.205 174.096 0.109 RESID 5 (G): CA 45.496 45.496 44.938 0.558 RESID 5 (G): H 8.823 8.823 8.775 0.048 RESID 6 (D): N 121.054 121.054 121.768 -0.714 RESID 6 (D): HA 4.641 4.641 5.084 -0.443 RESID 6 (D): C 175.139 175.139 175.272 -0.133 RESID 6 (D): CA 55.022 55.022 54.108 0.913 RESID 6 (D): CB 41.095 41.095 42.308 -1.213 RESID 6 (D): H 8.291 8.291 7.811 0.480 RESID 7 (V): N 110.156 110.156 118.217 -8.061 RESID 7 (V): HA 5.505 5.505 5.405 0.100 RESID 7 (V): C 175.917 175.917 174.556 1.361 RESID 7 (V): CA 59.486 59.486 58.991 0.495 RESID 7 (V): CB 37.503 37.503 35.499 2.004 RESID 7 (V): H 8.242 8.242 8.376 -0.134 RESID 8 (E): N 119.824 119.824 120.547 -0.723 RESID 8 (E): HA 4.708 4.708 4.563 0.145 RESID 8 (E): C 175.138 175.138 175.789 -0.651 RESID 8 (E): CA 55.018 55.018 54.920 0.098 RESID 8 (E): CB 32.660 32.660 32.588 0.072 RESID 8 (E): H 8.428 8.428 8.763 -0.335 RESID 9 (G): N 112.265 112.265 109.790 2.475 RESID 9 (G): CA 44.687 44.687 44.242 0.445 RESID 9 (G): H 8.498 8.498 8.286 0.212 RESID 10 (P): HA 4.453 4.453 4.509 -0.056 RESID 10 (P): C 175.902 175.902 176.822 -0.920 RESID 10 (P): CA 62.256 62.256 62.794 -0.538 RESID 10 (P): CB 32.312 32.312 32.186 0.126 RESID 11 (A): N 123.340 123.340 125.016 -1.676 RESID 11 (A): HA 4.161 4.161 4.116 0.045 RESID 11 (A): C 179.442 179.442 178.250 1.192 RESID 11 (A): CA 53.666 53.666 53.222 0.444 RESID 11 (A): CB 17.902 17.902 18.630 -0.728 RESID 11 (A): H 8.424 8.424 8.440 -0.016 RESID 12 (G): N 111.386 111.386 111.930 -0.544 RESID 12 (G): C 174.908 174.908 174.968 -0.060 RESID 12 (G): CA 45.155 45.155 44.514 0.641 RESID 12 (G): H 8.795 8.795 8.587 0.208 RESID 13 (C): N 118.593 118.593 118.808 -0.215 RESID 13 (C): HA 4.575 4.575 4.549 0.026 RESID 13 (C): C 173.390 173.390 174.092 -0.702 RESID 13 (C): CA 55.412 55.412 57.982 -2.570 RESID 13 (C): CB 40.858 40.858 28.256 12.602 RESID 13 (C): H 8.051 8.051 7.708 0.343 RESID 14 (K): N 120.527 120.527 121.084 -0.557 RESID 14 (K): HA 4.413 4.413 4.443 -0.030 RESID 14 (K): C 174.523 174.523 175.404 -0.881 RESID 14 (K): CA 56.695 56.695 55.658 1.037 RESID 14 (K): CB 34.840 34.840 33.310 1.530 RESID 14 (K): H 8.661 8.661 8.403 0.258 RESID 15 (K): N 120.000 120.000 118.640 1.360 RESID 15 (K): HA 4.045 4.045 4.593 -0.548 RESID 15 (K): C 174.446 174.446 174.983 -0.537 RESID 15 (K): CA 55.806 55.806 54.654 1.152 RESID 15 (K): CB 34.975 34.975 36.468 -1.493 RESID 15 (K): H 7.335 7.335 8.286 -0.951 RESID 16 (Y): N 118.242 118.242 121.816 -3.574 RESID 16 (Y): HA 3.609 3.609 4.226 -0.617 RESID 16 (Y): C 176.146 176.146 176.327 -0.181 RESID 16 (Y): CA 59.985 59.985 60.313 -0.328 RESID 16 (Y): CB 39.182 39.182 38.749 0.432 RESID 16 (Y): H 9.183 9.183 8.238 0.945 RESID 17 (D): N 123.164 123.164 123.225 -0.061 RESID 17 (D): HA 4.089 4.089 3.985 0.104 RESID 17 (D): C 174.793 174.793 174.098 0.695 RESID 17 (D): CA 55.382 55.382 55.512 -0.130 RESID 17 (D): CB 39.934 39.934 38.912 1.022 RESID 17 (D): H 9.185 9.185 8.296 0.889 RESID 18 (V): N 121.230 121.230 115.891 5.339 RESID 18 (V): HA 3.969 3.969 4.190 -0.221 RESID 18 (V): C 175.615 175.615 175.093 0.522 RESID 18 (V): CA 62.527 62.527 60.843 1.684 RESID 18 (V): CB 31.705 31.705 35.951 -4.246 RESID 18 (V): H 7.873 7.873 7.632 0.241 RESID 19 (E): N 126.328 126.328 124.036 2.292 RESID 19 (E): HA 4.851 4.851 4.456 0.395 RESID 19 (E): C 175.883 175.883 176.226 -0.343 RESID 19 (E): CA 57.427 57.427 57.654 -0.227 RESID 19 (E): CB 29.543 29.543 30.743 -1.200 RESID 19 (E): H 8.437 8.437 8.592 -0.155 RESID 20 (C): N 117.715 117.715 119.499 -1.784 RESID 20 (C): HA 4.920 4.920 5.004 -0.084 RESID 20 (C): C 172.746 172.746 174.019 -1.273 RESID 20 (C): CA 53.849 53.849 56.029 -2.180 RESID 20 (C): CB 45.604 45.604 30.881 14.723 RESID 20 (C): H 8.357 8.357 8.569 -0.212 RESID 21 (D): N 119.297 119.297 121.752 -2.455 RESID 21 (D): HA 4.780 4.780 4.880 -0.100 RESID 21 (D): C 175.903 175.903 177.075 -1.172 RESID 21 (D): CA 53.839 53.839 54.006 -0.167 RESID 21 (D): H 8.077 8.077 8.669 -0.592 RESID 22 (S): N 113.751 113.751 116.602 -2.851 RESID 22 (S): HA 4.066 4.066 4.135 -0.069 RESID 22 (S): C 175.610 175.610 174.786 0.824 RESID 22 (S): CA 59.986 59.986 58.585 1.401 RESID 22 (S): CB 63.377 63.377 63.045 0.332 RESID 22 (S): H 8.477 8.477 8.952 -0.475 RESID 23 (G): N 112.441 112.441 106.392 6.049 RESID 23 (G): C 175.341 175.341 174.545 0.796 RESID 23 (G): CA 45.625 45.625 45.902 -0.277 RESID 23 (G): H 8.666 8.666 8.378 0.288 RESID 24 (E): N 115.429 115.429 119.825 -4.396 RESID 24 (E): HA 4.320 4.320 4.596 -0.276 RESID 24 (E): CA 56.875 56.875 55.660 1.215 RESID 24 (E): CB 32.969 32.969 30.656 2.313 RESID 24 (E): H 7.852 7.852 7.753 0.099 RESID 25 (C): HA 4.880 4.880 4.729 0.151 RESID 25 (C): C 175.605 175.605 175.435 0.170 RESID 25 (C): CA 56.417 56.417 58.840 -2.423 RESID 25 (C): CB 40.007 40.007 28.586 11.421 RESID 26 (C): N 122.988 122.988 122.530 0.458 RESID 26 (C): HA 4.569 4.569 4.340 0.229 RESID 26 (C): C 172.335 172.335 176.460 -4.125 RESID 26 (C): CA 55.441 55.441 60.080 -4.638 RESID 26 (C): CB 38.977 38.977 28.758 10.219 RESID 26 (C): H 9.987 9.987 8.890 1.097 RESID 27 (Q): N 119.472 119.472 120.060 -0.588 RESID 27 (Q): HA 4.156 4.156 4.073 0.083 RESID 27 (Q): C 178.958 178.958 176.915 2.043 RESID 27 (Q): CA 59.397 59.397 58.320 1.077 RESID 27 (Q): CB 29.134 29.134 29.254 -0.120 RESID 27 (Q): H 8.129 8.129 8.274 -0.145 RESID 28 (K): N 111.211 111.211 114.742 -3.531 RESID 28 (K): HA 5.398 5.398 4.922 0.476 RESID 28 (K): C 174.506 174.506 174.600 -0.094 RESID 28 (K): CA 54.717 54.717 55.614 -0.897 RESID 28 (K): CB 40.222 40.222 37.337 2.885 RESID 28 (K): H 7.945 7.945 7.461 0.484 RESID 29 (Q): N 120.527 120.527 118.882 1.645 RESID 29 (Q): HA 5.273 5.273 5.398 -0.125 RESID 29 (Q): C 173.392 173.392 174.029 -0.637 RESID 29 (Q): CA 54.499 54.499 54.693 -0.194 RESID 29 (Q): CB 32.993 32.993 33.724 -0.730 RESID 29 (Q): H 9.096 9.096 9.228 -0.132 RESID 30 (Y): N 130.371 130.371 125.697 4.674 RESID 30 (Y): HA 3.824 3.824 4.585 -0.761 RESID 30 (Y): C 173.213 173.213 173.659 -0.446 RESID 30 (Y): CA 58.018 58.018 56.593 1.425 RESID 30 (Y): CB 35.574 35.574 37.593 -2.019 RESID 30 (Y): H 8.378 8.378 8.802 -0.424 RESID 31 (L): N 132.129 132.129 124.271 7.858 RESID 31 (L): HA 3.855 3.855 4.431 -0.576 RESID 31 (L): C 174.716 174.716 176.586 -1.870 RESID 31 (L): CA 52.890 52.890 53.752 -0.862 RESID 31 (L): CB 46.322 46.322 44.765 1.557 RESID 31 (L): H 8.015 8.015 8.288 -0.273 RESID 32 (W): N 126.855 126.855 121.616 5.239 RESID 32 (W): HA 3.674 3.674 3.800 -0.126 RESID 32 (W): C 176.444 176.444 175.414 1.030 RESID 32 (W): CA 57.808 57.808 57.741 0.067 RESID 32 (W): CB 24.551 24.551 26.970 -2.418 RESID 32 (W): H 8.835 8.835 8.394 0.441 RESID 33 (Y): N 109.453 109.453 111.410 -1.957 RESID 33 (Y): HA 3.441 3.441 3.364 0.077 RESID 33 (Y): C 173.802 173.802 175.295 -1.493 RESID 33 (Y): CA 59.804 59.804 58.471 1.333 RESID 33 (Y): CB 35.213 35.213 35.855 -0.642 RESID 33 (Y): H 8.021 8.021 7.726 0.295 RESID 34 (K): N 116.660 116.660 116.815 -0.155 RESID 34 (K): HA 4.415 4.415 4.600 -0.185 RESID 34 (K): C 174.545 174.545 174.036 0.509 RESID 34 (K): CA 55.268 55.268 54.867 0.401 RESID 34 (K): CB 37.142 37.142 36.879 0.263 RESID 34 (K): H 6.799 6.799 7.145 -0.346 RESID 35 (W): N 122.637 122.637 121.195 1.442 RESID 35 (W): HA 4.565 4.565 5.350 -0.785 RESID 35 (W): C 176.720 176.720 176.855 -0.135 RESID 35 (W): CA 58.264 58.264 56.431 1.833 RESID 35 (W): CB 29.346 29.346 30.069 -0.723 RESID 35 (W): H 8.786 8.786 8.726 0.060 RESID 36 (R): N 125.976 125.976 123.835 2.141 RESID 36 (R): HA 5.133 5.133 5.032 0.101 RESID 36 (R): CA 53.125 53.125 53.111 0.014 RESID 36 (R): CB 31.094 31.094 31.494 -0.400 RESID 36 (R): H 9.128 9.128 8.990 0.138 RESID 37 (P): HA 5.364 5.364 4.807 0.557 RESID 37 (P): C 175.961 175.961 176.042 -0.081 RESID 37 (P): CA 62.020 62.020 62.568 -0.548 RESID 37 (P): CB 32.149 32.149 32.726 -0.577 RESID 38 (L): N 116.660 116.660 117.855 -1.195 RESID 38 (L): HA 5.613 5.613 5.101 0.512 RESID 38 (L): C 177.828 177.828 175.762 2.066 RESID 38 (L): CA 52.488 52.488 53.706 -1.218 RESID 38 (L): CB 45.969 45.969 46.041 -0.072 RESID 38 (L): H 7.047 7.047 8.410 -1.363 RESID 39 (D): N 117.187 117.187 120.161 -2.974 RESID 39 (D): HA 4.665 4.665 4.899 -0.234 RESID 39 (D): C 173.855 173.855 174.285 -0.430 RESID 39 (D): CA 53.115 53.115 53.019 0.096 RESID 39 (D): CB 44.870 44.870 45.009 -0.139 RESID 39 (D): H 9.136 9.136 8.617 0.519 RESID 40 (C): N 122.812 122.812 121.695 1.117 RESID 40 (C): HA 4.645 4.645 5.173 -0.528 RESID 40 (C): C 173.638 173.638 174.662 -1.024 RESID 40 (C): CA 56.149 56.149 58.763 -2.614 RESID 40 (C): CB 38.887 38.887 25.872 13.015 RESID 40 (C): H 8.704 8.704 8.933 -0.229 RESID 41 (R): N 131.953 131.953 125.649 6.304 RESID 41 (R): HA 4.686 4.686 4.714 -0.028 RESID 41 (R): C 175.082 175.082 174.887 0.195 RESID 41 (R): CA 54.050 54.050 53.988 0.062 RESID 41 (R): CB 32.462 32.462 34.394 -1.932 RESID 41 (R): H 8.742 8.742 8.888 -0.146 RESID 42 (C): N 123.340 123.340 122.248 1.092 RESID 42 (C): HA 5.216 5.216 5.089 0.127 RESID 42 (C): C 174.439 174.439 174.930 -0.491 RESID 42 (C): CA 55.531 55.531 58.667 -3.136 RESID 42 (C): CB 44.384 44.384 26.121 18.263 RESID 42 (C): H 8.945 8.945 8.700 0.245 RESID 43 (L): N 125.976 125.976 127.547 -1.571 RESID 43 (L): HA 4.544 4.544 4.551 -0.007 RESID 43 (L): C 176.723 176.723 175.369 1.354 RESID 43 (L): CA 54.458 54.458 54.904 -0.445 RESID 43 (L): CB 43.516 43.516 43.554 -0.038 RESID 43 (L): H 8.722 8.722 8.223 0.499 RESID 44 (K): N 122.285 122.285 120.740 1.545 RESID 44 (K): HA 4.521 4.521 4.660 -0.139 RESID 44 (K): C 176.254 176.254 174.940 1.314 RESID 44 (K): CA 56.395 56.395 56.034 0.361 RESID 44 (K): CB 33.171 33.171 34.574 -1.403 RESID 44 (K): H 8.577 8.577 8.246 0.331 RESID 45 (S): N 117.715 117.715 120.130 -2.415 RESID 45 (S): HA 4.562 4.562 4.414 0.148 RESID 45 (S): C 174.264 174.264 173.930 0.334 RESID 45 (S): CA 57.318 57.318 57.310 0.008 RESID 45 (S): CB 64.221 64.221 62.707 1.514 RESID 45 (S): H 8.254 8.254 8.733 -0.479 RESID 46 (G): N 111.386 111.386 109.832 1.554 RESID 46 (G): C 174.068 174.068 174.171 -0.103 RESID 46 (G): CA 45.310 45.310 45.863 -0.553 RESID 46 (G): H 8.405 8.405 8.177 0.228 RESID 47 (F): N 120.703 120.703 116.863 3.840 RESID 47 (F): HA 4.364 4.364 4.512 -0.148 RESID 47 (F): C 176.313 176.313 175.898 0.415 RESID 47 (F): CA 58.892 58.892 56.572 2.320 RESID 47 (F): CB 39.249 39.249 40.144 -0.895 RESID 47 (F): H 8.362 8.362 7.256 1.106 RESID 48 (F): N 117.363 117.363 118.689 -1.326 RESID 48 (F): HA 4.670 4.670 4.715 -0.045 RESID 48 (F): C 175.325 175.325 176.187 -0.862 RESID 48 (F): CA 57.687 57.687 58.650 -0.963 RESID 48 (F): CB 39.669 39.669 39.965 -0.296 RESID 48 (F): H 8.316 8.316 8.601 -0.285 RESID 49 (S): N 114.726 114.726 117.253 -2.527 RESID 49 (S): HA 4.498 4.498 4.708 -0.210 RESID 49 (S): C 174.190 174.190 173.884 0.306 RESID 49 (S): CA 58.441 58.441 57.258 1.183 RESID 49 (S): CB 64.234 64.234 63.344 0.890 RESID 49 (S): H 7.831 7.831 8.039 -0.208 RESID 50 (S): N 117.363 117.363 122.908 -5.545 RESID 50 (S): HA 4.682 4.682 4.623 0.059 RESID 50 (S): C 173.200 173.200 174.524 -1.324 RESID 50 (S): CA 58.394 58.394 58.108 0.287 RESID 50 (S): CB 64.843 64.843 64.450 0.393 RESID 50 (S): H 8.396 8.396 8.525 -0.129 RESID 51 (K): N 122.812 122.812 124.604 -1.792 RESID 51 (K): HA 4.528 4.528 4.686 -0.158 RESID 51 (K): C 175.239 175.239 175.373 -0.134 RESID 51 (K): CA 55.759 55.759 55.477 0.282 RESID 51 (K): CB 34.450 34.450 34.056 0.394 RESID 51 (K): H 8.453 8.453 8.145 0.308 RESID 52 (C): N 124.922 124.922 120.898 4.024 RESID 52 (C): HA 5.525 5.525 5.320 0.205 RESID 52 (C): C 174.345 174.345 174.598 -0.253 RESID 52 (C): CA 55.786 55.786 57.965 -2.179 RESID 52 (C): CB 47.500 47.500 26.519 20.981 RESID 52 (C): H 8.828 8.828 8.948 -0.120 RESID 53 (V): N 117.187 117.187 117.235 -0.048 RESID 53 (V): HA 5.011 5.011 4.887 0.124 RESID 53 (V): C 176.396 176.396 174.407 1.989 RESID 53 (V): CA 59.190 59.190 58.913 0.278 RESID 53 (V): CB 37.293 37.293 35.058 2.235 RESID 53 (V): H 8.625 8.625 8.571 0.054 RESID 54 (C): N 120.703 120.703 120.511 0.192 RESID 54 (C): HA 5.012 5.012 4.931 0.081 RESID 54 (C): C 175.637 175.637 174.753 0.884 RESID 54 (C): CA 55.432 55.432 59.734 -4.302 RESID 54 (C): CB 40.268 40.268 25.444 14.824 RESID 54 (C): H 8.072 8.072 8.372 -0.300 RESID 55 (R): N 124.922 124.922 124.403 0.519 RESID 55 (R): HA 4.853 4.853 4.941 -0.088 RESID 55 (R): C 174.029 174.029 174.580 -0.551 RESID 55 (R): CA 53.194 53.194 53.661 -0.467 RESID 55 (R): CB 35.049 35.049 34.471 0.578 RESID 55 (R): H 9.378 9.378 9.070 0.308 RESID 56 (D): N 117.011 117.011 121.477 -4.466 RESID 56 (D): HA 5.244 5.244 4.783 0.461 RESID 56 (D): C 175.192 175.192 175.357 -0.165 RESID 56 (D): CA 53.525 53.525 53.937 -0.412 RESID 56 (D): CB 39.655 39.655 41.197 -1.542 RESID 56 (D): H 9.693 9.693 8.688 1.005 N HA C CA CB H RESID 3 (K): 2.255 -0.233 0.986 -0.105 -0.215 -0.347 RESID 4 (D): -0.566 -0.121 -0.247 0.305 0.657 -0.195 RESID 5 (G): -2.243 ----- 0.109 0.558 ----- 0.048 RESID 6 (D): -0.714 -0.443 -0.133 0.913 -1.213 0.480 RESID 7 (V): -8.061 0.100 1.361 0.495 2.004 -0.134 RESID 8 (E): -0.723 0.145 -0.651 0.098 0.072 -0.335 RESID 9 (G): 2.475 ----- ----- 0.445 ----- 0.212 RESID 10 (P): ----- -0.056 -0.920 -0.538 0.126 ----- RESID 11 (A): -1.676 0.045 1.192 0.444 -0.728 -0.016 RESID 12 (G): -0.544 ----- -0.060 0.641 ----- 0.208 RESID 13 (C): -0.215 0.026 -0.702 -2.570 12.602 0.343 RESID 14 (K): -0.557 -0.030 -0.881 1.037 1.530 0.258 RESID 15 (K): 1.360 -0.548 -0.537 1.152 -1.493 -0.951 RESID 16 (Y): -3.574 -0.617 -0.181 -0.328 0.432 0.945 RESID 17 (D): -0.061 0.104 0.695 -0.130 1.022 0.889 RESID 18 (V): 5.339 -0.221 0.522 1.684 -4.246 0.241 RESID 19 (E): 2.292 0.395 -0.343 -0.227 -1.200 -0.155 RESID 20 (C): -1.784 -0.084 -1.273 -2.180 14.723 -0.212 RESID 21 (D): -2.455 -0.100 -1.172 -0.167 ----- -0.592 RESID 22 (S): -2.851 -0.069 0.824 1.401 0.332 -0.475 RESID 23 (G): 6.049 ----- 0.796 -0.277 ----- 0.288 RESID 24 (E): -4.396 -0.276 ----- 1.215 2.313 0.099 RESID 25 (C): ----- 0.151 0.170 -2.423 11.421 ----- RESID 26 (C): 0.458 0.229 -4.125 -4.638 10.219 1.097 RESID 27 (Q): -0.588 0.083 2.043 1.077 -0.120 -0.145 RESID 28 (K): -3.531 0.476 -0.094 -0.897 2.885 0.484 RESID 29 (Q): 1.645 -0.125 -0.637 -0.194 -0.730 -0.132 RESID 30 (Y): 4.674 -0.761 -0.446 1.425 -2.019 -0.424 RESID 31 (L): 7.858 -0.576 -1.870 -0.862 1.557 -0.273 RESID 32 (W): 5.239 -0.126 1.030 0.067 -2.418 0.441 RESID 33 (Y): -1.957 0.077 -1.493 1.333 -0.642 0.295 RESID 34 (K): -0.155 -0.185 0.509 0.401 0.263 -0.346 RESID 35 (W): 1.442 -0.785 -0.135 1.833 -0.723 0.060 RESID 36 (R): 2.141 0.101 ----- 0.014 -0.400 0.138 RESID 37 (P): ----- 0.557 -0.081 -0.548 -0.577 ----- RESID 38 (L): -1.195 0.512 2.066 -1.218 -0.072 -1.363 RESID 39 (D): -2.974 -0.234 -0.430 0.096 -0.139 0.519 RESID 40 (C): 1.117 -0.528 -1.024 -2.614 13.015 -0.229 RESID 41 (R): 6.304 -0.028 0.195 0.062 -1.932 -0.146 RESID 42 (C): 1.092 0.127 -0.491 -3.136 18.263 0.245 RESID 43 (L): -1.571 -0.007 1.354 -0.445 -0.038 0.499 RESID 44 (K): 1.545 -0.139 1.314 0.361 -1.403 0.331 RESID 45 (S): -2.415 0.148 0.334 0.008 1.514 -0.479 RESID 46 (G): 1.554 ----- -0.103 -0.553 ----- 0.228 RESID 47 (F): 3.840 -0.148 0.415 2.320 -0.895 1.106 RESID 48 (F): -1.326 -0.045 -0.862 -0.963 -0.296 -0.285 RESID 49 (S): -2.527 -0.210 0.306 1.183 0.890 -0.208 RESID 50 (S): -5.545 0.059 -1.324 0.287 0.393 -0.129 RESID 51 (K): -1.792 -0.158 -0.134 0.282 0.394 0.308 RESID 52 (C): 4.024 0.205 -0.253 -2.179 20.981 -0.120 RESID 53 (V): -0.048 0.124 1.989 0.278 2.235 0.054 RESID 54 (C): 0.192 0.081 0.884 -4.302 14.824 -0.300 RESID 55 (R): 0.519 -0.088 -0.551 -0.467 0.578 0.308 RESID 56 (D): -4.466 0.461 -0.165 -0.412 -1.542 1.005 DATA CS_STAT_INFO N RMS: 3.113 ppm Count: 52 Average Difference: -0.057 +/- 3.143 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 60 Average Difference: -0.006 +/- 0.334 ppm DATA CS_STAT_INFO C RMS: 1.062 ppm Count: 52 Average Difference: 0.045 +/- 1.072 ppm DATA CS_STAT_INFO CA RMS: 1.433 ppm Count: 55 Average Difference: 0.174 +/- 1.435 ppm DATA CS_STAT_INFO CB RMS: 6.148 ppm Count: 49 Average Difference: -2.271 +/- 5.772 ppm DATA CS_STAT_INFO HN RMS: 0.479 ppm Count: 52 Average Difference: -0.064 +/- 0.480 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.746 124.746 126.621 -1.875 RESID 2 (A): HA 4.227 4.227 4.610 -0.383 RESID 2 (A): C 176.106 176.106 176.864 -0.758 RESID 2 (A): CA 52.504 52.504 51.105 1.399 RESID 2 (A): CB 19.016 19.016 19.218 -0.202 RESID 2 (A): H 8.421 8.421 8.196 0.225 RESID 3 (K): N 120.527 120.527 121.591 -1.064 RESID 3 (K): HA 4.336 4.336 4.438 -0.102 RESID 3 (K): C 175.343 175.343 175.284 0.059 RESID 3 (K): CA 54.848 54.848 54.756 0.092 RESID 3 (K): CB 34.392 34.392 33.943 0.449 RESID 3 (K): H 8.275 8.275 8.267 0.008 RESID 4 (D): N 120.351 120.351 119.299 1.052 RESID 4 (D): HA 4.377 4.377 4.450 -0.073 RESID 4 (D): C 177.084 177.084 177.672 -0.588 RESID 4 (D): CA 55.908 55.908 55.756 0.152 RESID 4 (D): CB 41.206 41.206 40.649 0.557 RESID 4 (D): H 8.288 8.288 8.409 -0.121 RESID 5 (G): N 113.320 113.320 114.795 -1.475 RESID 5 (G): C 174.205 174.205 173.918 0.287 RESID 5 (G): CA 45.496 45.496 44.843 0.653 RESID 5 (G): H 8.823 8.823 8.898 -0.075 RESID 6 (D): N 121.054 121.054 123.023 -1.969 RESID 6 (D): HA 4.641 4.641 5.195 -0.554 RESID 6 (D): C 175.139 175.139 175.371 -0.232 RESID 6 (D): CA 55.022 55.022 54.136 0.886 RESID 6 (D): CB 41.095 41.095 41.896 -0.801 RESID 6 (D): H 8.291 8.291 7.762 0.529 RESID 7 (V): N 110.156 110.156 118.386 -8.230 RESID 7 (V): HA 5.505 5.505 5.128 0.377 RESID 7 (V): C 175.917 175.917 174.368 1.549 RESID 7 (V): CA 59.486 59.486 59.053 0.433 RESID 7 (V): CB 37.503 37.503 35.329 2.174 RESID 7 (V): H 8.242 8.242 8.472 -0.230 RESID 8 (E): N 119.824 119.824 120.726 -0.902 RESID 8 (E): HA 4.708 4.708 4.583 0.125 RESID 8 (E): C 175.138 175.138 175.255 -0.117 RESID 8 (E): CA 55.018 55.018 54.985 0.033 RESID 8 (E): CB 32.660 32.660 32.793 -0.133 RESID 8 (E): H 8.428 8.428 8.775 -0.347 RESID 9 (G): N 112.265 112.265 110.938 1.327 RESID 9 (G): CA 44.687 44.687 44.298 0.389 RESID 9 (G): H 8.498 8.498 8.349 0.149 RESID 10 (P): HA 4.453 4.453 4.513 -0.060 RESID 10 (P): C 175.902 175.902 176.352 -0.450 RESID 10 (P): CA 62.256 62.256 62.503 -0.247 RESID 10 (P): CB 32.312 32.312 32.248 0.064 RESID 11 (A): N 123.340 123.340 124.104 -0.764 RESID 11 (A): HA 4.161 4.161 4.153 0.008 RESID 11 (A): C 179.442 179.442 178.295 1.147 RESID 11 (A): CA 53.666 53.666 53.180 0.486 RESID 11 (A): CB 17.902 17.902 18.440 -0.538 RESID 11 (A): H 8.424 8.424 8.342 0.082 RESID 12 (G): N 111.386 111.386 111.746 -0.360 RESID 12 (G): C 174.908 174.908 174.775 0.133 RESID 12 (G): CA 45.155 45.155 44.508 0.647 RESID 12 (G): H 8.795 8.795 8.613 0.182 RESID 13 (C): N 118.593 118.593 117.389 1.204 RESID 13 (C): HA 4.575 4.575 4.678 -0.103 RESID 13 (C): C 173.390 173.390 174.388 -0.998 RESID 13 (C): CA 55.412 55.412 57.311 -1.899 RESID 13 (C): CB 40.858 40.858 28.994 11.864 RESID 13 (C): H 8.051 8.051 7.739 0.312 RESID 14 (K): N 120.527 120.527 121.902 -1.375 RESID 14 (K): HA 4.413 4.413 4.490 -0.077 RESID 14 (K): C 174.523 174.523 176.035 -1.512 RESID 14 (K): CA 56.695 56.695 54.999 1.696 RESID 14 (K): CB 34.840 34.840 31.994 2.845 RESID 14 (K): H 8.661 8.661 8.451 0.210 RESID 15 (K): N 120.000 120.000 123.248 -3.248 RESID 15 (K): HA 4.045 4.045 4.370 -0.325 RESID 15 (K): C 174.446 174.446 176.210 -1.764 RESID 15 (K): CA 55.806 55.806 55.474 0.333 RESID 15 (K): CB 34.975 34.975 33.896 1.079 RESID 15 (K): H 7.335 7.335 8.548 -1.213 RESID 16 (Y): N 118.242 118.242 121.447 -3.205 RESID 16 (Y): HA 3.609 3.609 4.133 -0.524 RESID 16 (Y): C 176.146 176.146 176.006 0.140 RESID 16 (Y): CA 59.985 59.985 60.542 -0.557 RESID 16 (Y): CB 39.182 39.182 38.643 0.539 RESID 16 (Y): H 9.183 9.183 8.192 0.991 RESID 17 (D): N 123.164 123.164 122.220 0.944 RESID 17 (D): HA 4.089 4.089 3.946 0.143 RESID 17 (D): C 174.793 174.793 174.323 0.470 RESID 17 (D): CA 55.382 55.382 55.176 0.206 RESID 17 (D): CB 39.934 39.934 39.032 0.901 RESID 17 (D): H 9.185 9.185 8.045 1.140 RESID 18 (V): N 121.230 121.230 115.750 5.480 RESID 18 (V): HA 3.969 3.969 4.196 -0.227 RESID 18 (V): C 175.615 175.615 175.383 0.232 RESID 18 (V): CA 62.527 62.527 60.700 1.827 RESID 18 (V): CB 31.705 31.705 36.585 -4.880 RESID 18 (V): H 7.873 7.873 7.620 0.253 RESID 19 (E): N 126.328 126.328 123.968 2.360 RESID 19 (E): HA 4.851 4.851 4.229 0.622 RESID 19 (E): C 175.883 175.883 175.790 0.093 RESID 19 (E): CA 57.427 57.427 57.699 -0.272 RESID 19 (E): CB 29.543 29.543 30.687 -1.144 RESID 19 (E): H 8.437 8.437 8.547 -0.110 RESID 20 (C): N 117.715 117.715 119.064 -1.349 RESID 20 (C): HA 4.920 4.920 5.010 -0.090 RESID 20 (C): C 172.746 172.746 173.888 -1.142 RESID 20 (C): CA 53.849 53.849 55.477 -1.628 RESID 20 (C): CB 45.604 45.604 30.898 14.706 RESID 20 (C): H 8.357 8.357 8.578 -0.221 RESID 21 (D): N 119.297 119.297 119.304 -0.007 RESID 21 (D): HA 4.780 4.780 4.762 0.018 RESID 21 (D): C 175.903 175.903 176.924 -1.021 RESID 21 (D): CA 53.839 53.839 53.111 0.728 RESID 21 (D): H 8.077 8.077 8.651 -0.574 RESID 22 (S): N 113.751 113.751 116.139 -2.388 RESID 22 (S): HA 4.066 4.066 4.087 -0.021 RESID 22 (S): C 175.610 175.610 174.585 1.025 RESID 22 (S): CA 59.986 59.986 58.722 1.264 RESID 22 (S): CB 63.377 63.377 62.598 0.779 RESID 22 (S): H 8.477 8.477 8.930 -0.453 RESID 23 (G): N 112.441 112.441 107.272 5.169 RESID 23 (G): C 175.341 175.341 173.749 1.592 RESID 23 (G): CA 45.625 45.625 45.689 -0.064 RESID 23 (G): H 8.666 8.666 8.498 0.168 RESID 24 (E): N 115.429 115.429 119.316 -3.887 RESID 24 (E): HA 4.320 4.320 4.561 -0.241 RESID 24 (E): CA 56.875 56.875 55.712 1.163 RESID 24 (E): CB 32.969 32.969 31.516 1.453 RESID 24 (E): H 7.852 7.852 7.706 0.146 RESID 25 (C): HA 4.880 4.880 4.739 0.141 RESID 25 (C): C 175.605 175.605 175.072 0.533 RESID 25 (C): CA 56.417 56.417 58.524 -2.107 RESID 25 (C): CB 40.007 40.007 28.625 11.382 RESID 26 (C): N 122.988 122.988 121.554 1.434 RESID 26 (C): HA 4.569 4.569 4.351 0.218 RESID 26 (C): C 172.335 172.335 176.409 -4.074 RESID 26 (C): CA 55.441 55.441 60.228 -4.787 RESID 26 (C): CB 38.977 38.977 28.700 10.277 RESID 26 (C): H 9.987 9.987 8.594 1.393 RESID 27 (Q): N 119.472 119.472 119.727 -0.255 RESID 27 (Q): HA 4.156 4.156 4.158 -0.002 RESID 27 (Q): C 178.958 178.958 176.973 1.985 RESID 27 (Q): CA 59.397 59.397 58.133 1.264 RESID 27 (Q): CB 29.134 29.134 29.413 -0.279 RESID 27 (Q): H 8.129 8.129 8.265 -0.136 RESID 28 (K): N 111.211 111.211 115.233 -4.022 RESID 28 (K): HA 5.398 5.398 4.941 0.457 RESID 28 (K): C 174.506 174.506 174.928 -0.422 RESID 28 (K): CA 54.717 54.717 55.505 -0.788 RESID 28 (K): CB 40.222 40.222 37.249 2.973 RESID 28 (K): H 7.945 7.945 7.477 0.468 RESID 29 (Q): N 120.527 120.527 119.095 1.432 RESID 29 (Q): HA 5.273 5.273 5.267 0.006 RESID 29 (Q): C 173.392 173.392 173.886 -0.494 RESID 29 (Q): CA 54.499 54.499 55.308 -0.809 RESID 29 (Q): CB 32.993 32.993 33.586 -0.593 RESID 29 (Q): H 9.096 9.096 9.079 0.017 RESID 30 (Y): N 130.371 130.371 126.521 3.850 RESID 30 (Y): HA 3.824 3.824 4.245 -0.421 RESID 30 (Y): C 173.213 173.213 173.537 -0.324 RESID 30 (Y): CA 58.018 58.018 57.536 0.482 RESID 30 (Y): CB 35.574 35.574 37.885 -2.311 RESID 30 (Y): H 8.378 8.378 8.748 -0.370 RESID 31 (L): N 132.129 132.129 125.542 6.587 RESID 31 (L): HA 3.855 3.855 4.448 -0.593 RESID 31 (L): C 174.716 174.716 176.240 -1.524 RESID 31 (L): CA 52.890 52.890 53.853 -0.963 RESID 31 (L): CB 46.322 46.322 45.369 0.953 RESID 31 (L): H 8.015 8.015 8.483 -0.468 RESID 32 (W): N 126.855 126.855 122.103 4.752 RESID 32 (W): HA 3.674 3.674 3.803 -0.129 RESID 32 (W): C 176.444 176.444 175.228 1.216 RESID 32 (W): CA 57.808 57.808 57.915 -0.107 RESID 32 (W): CB 24.551 24.551 26.907 -2.356 RESID 32 (W): H 8.835 8.835 8.543 0.292 RESID 33 (Y): N 109.453 109.453 111.475 -2.022 RESID 33 (Y): HA 3.441 3.441 3.446 -0.005 RESID 33 (Y): C 173.802 173.802 175.046 -1.244 RESID 33 (Y): CA 59.804 59.804 57.911 1.893 RESID 33 (Y): CB 35.213 35.213 35.630 -0.417 RESID 33 (Y): H 8.021 8.021 7.514 0.507 RESID 34 (K): N 116.660 116.660 118.099 -1.439 RESID 34 (K): HA 4.415 4.415 4.585 -0.170 RESID 34 (K): C 174.545 174.545 173.915 0.630 RESID 34 (K): CA 55.268 55.268 55.004 0.265 RESID 34 (K): CB 37.142 37.142 35.658 1.484 RESID 34 (K): H 6.799 6.799 6.976 -0.177 RESID 35 (W): N 122.637 122.637 124.147 -1.510 RESID 35 (W): HA 4.565 4.565 5.255 -0.691 RESID 35 (W): C 176.720 176.720 176.838 -0.118 RESID 35 (W): CA 58.264 58.264 57.221 1.043 RESID 35 (W): CB 29.346 29.346 29.598 -0.252 RESID 35 (W): H 8.786 8.786 8.751 0.035 RESID 36 (R): N 125.976 125.976 124.840 1.136 RESID 36 (R): HA 5.133 5.133 4.980 0.153 RESID 36 (R): CA 53.125 53.125 53.149 -0.024 RESID 36 (R): CB 31.094 31.094 31.442 -0.348 RESID 36 (R): H 9.128 9.128 8.970 0.158 RESID 37 (P): HA 5.364 5.364 4.748 0.616 RESID 37 (P): C 175.961 175.961 176.226 -0.265 RESID 37 (P): CA 62.020 62.020 62.481 -0.461 RESID 37 (P): CB 32.149 32.149 32.669 -0.520 RESID 38 (L): N 116.660 116.660 118.222 -1.562 RESID 38 (L): HA 5.613 5.613 5.267 0.346 RESID 38 (L): C 177.828 177.828 175.803 2.025 RESID 38 (L): CA 52.488 52.488 53.602 -1.115 RESID 38 (L): CB 45.969 45.969 46.139 -0.170 RESID 38 (L): H 7.047 7.047 8.427 -1.380 RESID 39 (D): N 117.187 117.187 120.220 -3.033 RESID 39 (D): HA 4.665 4.665 4.898 -0.233 RESID 39 (D): C 173.855 173.855 175.649 -1.794 RESID 39 (D): CA 53.115 53.115 52.935 0.180 RESID 39 (D): CB 44.870 44.870 44.081 0.789 RESID 39 (D): H 9.136 9.136 8.489 0.647 RESID 40 (C): N 122.812 122.812 124.343 -1.531 RESID 40 (C): HA 4.645 4.645 4.565 0.080 RESID 40 (C): C 173.638 173.638 174.884 -1.246 RESID 40 (C): CA 56.149 56.149 59.715 -3.566 RESID 40 (C): CB 38.887 38.887 25.274 13.613 RESID 40 (C): H 8.704 8.704 8.951 -0.247 RESID 41 (R): N 131.953 131.953 126.357 5.596 RESID 41 (R): HA 4.686 4.686 4.689 -0.003 RESID 41 (R): C 175.082 175.082 174.704 0.378 RESID 41 (R): CA 54.050 54.050 53.953 0.097 RESID 41 (R): CB 32.462 32.462 34.115 -1.653 RESID 41 (R): H 8.742 8.742 9.236 -0.494 RESID 42 (C): N 123.340 123.340 121.960 1.380 RESID 42 (C): HA 5.216 5.216 5.022 0.194 RESID 42 (C): C 174.439 174.439 175.042 -0.603 RESID 42 (C): CA 55.531 55.531 58.411 -2.880 RESID 42 (C): CB 44.384 44.384 25.801 18.583 RESID 42 (C): H 8.945 8.945 8.753 0.192 RESID 43 (L): N 125.976 125.976 125.121 0.855 RESID 43 (L): HA 4.544 4.544 4.925 -0.381 RESID 43 (L): C 176.723 176.723 174.550 2.173 RESID 43 (L): CA 54.458 54.458 54.352 0.106 RESID 43 (L): CB 43.516 43.516 45.123 -1.607 RESID 43 (L): H 8.722 8.722 8.262 0.460 RESID 44 (K): N 122.285 122.285 119.807 2.478 RESID 44 (K): HA 4.521 4.521 4.738 -0.217 RESID 44 (K): C 176.254 176.254 175.349 0.905 RESID 44 (K): CA 56.395 56.395 55.613 0.782 RESID 44 (K): CB 33.171 33.171 34.354 -1.183 RESID 44 (K): H 8.577 8.577 8.215 0.362 RESID 45 (S): N 117.715 117.715 120.135 -2.420 RESID 45 (S): HA 4.562 4.562 4.582 -0.020 RESID 45 (S): C 174.264 174.264 175.021 -0.757 RESID 45 (S): CA 57.318 57.318 58.153 -0.835 RESID 45 (S): CB 64.221 64.221 62.209 2.012 RESID 45 (S): H 8.254 8.254 8.648 -0.394 RESID 46 (G): N 111.386 111.386 113.829 -2.443 RESID 46 (G): C 174.068 174.068 173.822 0.246 RESID 46 (G): CA 45.310 45.310 45.080 0.230 RESID 46 (G): H 8.405 8.405 8.616 -0.211 RESID 47 (F): N 120.703 120.703 121.007 -0.304 RESID 47 (F): HA 4.364 4.364 4.264 0.100 RESID 47 (F): C 176.313 176.313 174.875 1.438 RESID 47 (F): CA 58.892 58.892 56.864 2.029 RESID 47 (F): CB 39.249 39.249 39.882 -0.633 RESID 47 (F): H 8.362 8.362 7.588 0.774 RESID 48 (F): N 117.363 117.363 120.448 -3.085 RESID 48 (F): HA 4.670 4.670 4.363 0.307 RESID 48 (F): C 175.325 175.325 176.299 -0.974 RESID 48 (F): CA 57.687 57.687 58.956 -1.269 RESID 48 (F): CB 39.669 39.669 39.270 0.398 RESID 48 (F): H 8.316 8.316 7.314 1.002 RESID 49 (S): N 114.726 114.726 116.749 -2.023 RESID 49 (S): HA 4.498 4.498 4.597 -0.099 RESID 49 (S): C 174.190 174.190 174.169 0.021 RESID 49 (S): CA 58.441 58.441 58.001 0.440 RESID 49 (S): CB 64.234 64.234 62.911 1.323 RESID 49 (S): H 7.831 7.831 8.083 -0.252 RESID 50 (S): N 117.363 117.363 122.833 -5.470 RESID 50 (S): HA 4.682 4.682 4.533 0.149 RESID 50 (S): C 173.200 173.200 174.586 -1.386 RESID 50 (S): CA 58.394 58.394 58.756 -0.362 RESID 50 (S): CB 64.843 64.843 63.980 0.863 RESID 50 (S): H 8.396 8.396 8.210 0.186 RESID 51 (K): N 122.812 122.812 125.061 -2.249 RESID 51 (K): HA 4.528 4.528 4.718 -0.190 RESID 51 (K): C 175.239 175.239 175.093 0.146 RESID 51 (K): CA 55.759 55.759 55.070 0.689 RESID 51 (K): CB 34.450 34.450 34.744 -0.294 RESID 51 (K): H 8.453 8.453 8.200 0.253 RESID 52 (C): N 124.922 124.922 120.731 4.191 RESID 52 (C): HA 5.525 5.525 5.137 0.388 RESID 52 (C): C 174.345 174.345 174.775 -0.430 RESID 52 (C): CA 55.786 55.786 58.143 -2.357 RESID 52 (C): CB 47.500 47.500 26.051 21.449 RESID 52 (C): H 8.828 8.828 8.918 -0.090 RESID 53 (V): N 117.187 117.187 117.691 -0.504 RESID 53 (V): HA 5.011 5.011 4.835 0.176 RESID 53 (V): C 176.396 176.396 174.463 1.933 RESID 53 (V): CA 59.190 59.190 58.854 0.336 RESID 53 (V): CB 37.293 37.293 34.971 2.322 RESID 53 (V): H 8.625 8.625 8.591 0.034 RESID 54 (C): N 120.703 120.703 120.075 0.628 RESID 54 (C): HA 5.012 5.012 4.609 0.403 RESID 54 (C): C 175.637 175.637 174.761 0.876 RESID 54 (C): CA 55.432 55.432 60.333 -4.901 RESID 54 (C): CB 40.268 40.268 25.978 14.290 RESID 54 (C): H 8.072 8.072 8.316 -0.244 RESID 55 (R): N 124.922 124.922 121.579 3.343 RESID 55 (R): HA 4.853 4.853 4.780 0.073 RESID 55 (R): C 174.029 174.029 174.339 -0.310 RESID 55 (R): CA 53.194 53.194 53.887 -0.693 RESID 55 (R): CB 35.049 35.049 34.769 0.280 RESID 55 (R): H 9.378 9.378 8.165 1.213 RESID 56 (D): N 117.011 117.011 119.855 -2.844 RESID 56 (D): HA 5.244 5.244 5.005 0.238 RESID 56 (D): C 175.192 175.192 176.087 -0.895 RESID 56 (D): CA 53.525 53.525 53.854 -0.329 RESID 56 (D): CB 39.655 39.655 41.295 -1.640 RESID 56 (D): H 9.693 9.693 8.769 0.924 N HA C CA CB H RESID 3 (K): -1.064 -0.102 0.059 0.092 0.449 0.008 RESID 4 (D): 1.052 -0.073 -0.588 0.152 0.557 -0.121 RESID 5 (G): -1.475 ----- 0.287 0.653 ----- -0.075 RESID 6 (D): -1.969 -0.554 -0.232 0.886 -0.801 0.529 RESID 7 (V): -8.230 0.377 1.549 0.433 2.174 -0.230 RESID 8 (E): -0.902 0.125 -0.117 0.033 -0.133 -0.347 RESID 9 (G): 1.327 ----- ----- 0.389 ----- 0.149 RESID 10 (P): ----- -0.060 -0.450 -0.247 0.064 ----- RESID 11 (A): -0.764 0.008 1.147 0.486 -0.538 0.082 RESID 12 (G): -0.360 ----- 0.133 0.647 ----- 0.182 RESID 13 (C): 1.204 -0.103 -0.998 -1.899 11.864 0.312 RESID 14 (K): -1.375 -0.077 -1.512 1.696 2.845 0.210 RESID 15 (K): -3.248 -0.325 -1.764 0.333 1.079 -1.213 RESID 16 (Y): -3.205 -0.524 0.140 -0.557 0.539 0.991 RESID 17 (D): 0.944 0.143 0.470 0.206 0.901 1.140 RESID 18 (V): 5.480 -0.227 0.232 1.827 -4.880 0.253 RESID 19 (E): 2.360 0.622 0.093 -0.272 -1.144 -0.110 RESID 20 (C): -1.349 -0.090 -1.142 -1.628 14.706 -0.221 RESID 21 (D): -0.007 0.018 -1.021 0.728 ----- -0.574 RESID 22 (S): -2.388 -0.021 1.025 1.264 0.779 -0.453 RESID 23 (G): 5.169 ----- 1.592 -0.064 ----- 0.168 RESID 24 (E): -3.887 -0.241 ----- 1.163 1.453 0.146 RESID 25 (C): ----- 0.141 0.533 -2.107 11.382 ----- RESID 26 (C): 1.434 0.218 -4.074 -4.787 10.277 1.393 RESID 27 (Q): -0.255 -0.002 1.985 1.264 -0.279 -0.136 RESID 28 (K): -4.022 0.457 -0.422 -0.788 2.973 0.468 RESID 29 (Q): 1.432 0.006 -0.494 -0.809 -0.593 0.017 RESID 30 (Y): 3.850 -0.421 -0.324 0.482 -2.311 -0.370 RESID 31 (L): 6.587 -0.593 -1.524 -0.963 0.953 -0.468 RESID 32 (W): 4.752 -0.129 1.216 -0.107 -2.356 0.292 RESID 33 (Y): -2.022 -0.005 -1.244 1.893 -0.417 0.507 RESID 34 (K): -1.439 -0.170 0.630 0.265 1.484 -0.177 RESID 35 (W): -1.510 -0.691 -0.118 1.043 -0.252 0.035 RESID 36 (R): 1.136 0.153 ----- -0.024 -0.348 0.158 RESID 37 (P): ----- 0.616 -0.265 -0.461 -0.520 ----- RESID 38 (L): -1.562 0.346 2.025 -1.115 -0.170 -1.380 RESID 39 (D): -3.033 -0.233 -1.794 0.180 0.789 0.647 RESID 40 (C): -1.531 0.080 -1.246 -3.566 13.613 -0.247 RESID 41 (R): 5.596 -0.003 0.378 0.097 -1.653 -0.494 RESID 42 (C): 1.380 0.194 -0.603 -2.880 18.583 0.192 RESID 43 (L): 0.855 -0.381 2.173 0.106 -1.607 0.460 RESID 44 (K): 2.478 -0.217 0.905 0.782 -1.183 0.362 RESID 45 (S): -2.420 -0.020 -0.757 -0.835 2.012 -0.394 RESID 46 (G): -2.443 ----- 0.246 0.230 ----- -0.211 RESID 47 (F): -0.304 0.100 1.438 2.029 -0.633 0.774 RESID 48 (F): -3.085 0.307 -0.974 -1.269 0.398 1.002 RESID 49 (S): -2.023 -0.099 0.021 0.440 1.323 -0.252 RESID 50 (S): -5.470 0.149 -1.386 -0.362 0.863 0.186 RESID 51 (K): -2.249 -0.190 0.146 0.689 -0.294 0.253 RESID 52 (C): 4.191 0.388 -0.430 -2.357 21.449 -0.090 RESID 53 (V): -0.504 0.176 1.933 0.336 2.322 0.034 RESID 54 (C): 0.628 0.403 0.876 -4.901 14.290 -0.244 RESID 55 (R): 3.343 0.073 -0.310 -0.693 0.280 1.213 RESID 56 (D): -2.844 0.238 -0.895 -0.329 -1.640 0.924 DATA CS_STAT_INFO N RMS: 2.961 ppm Count: 52 Average Difference: 0.262 +/- 2.978 ppm DATA CS_STAT_INFO HA RMS: 0.312 ppm Count: 60 Average Difference: -0.045 +/- 0.311 ppm DATA CS_STAT_INFO C RMS: 1.168 ppm Count: 52 Average Difference: 0.081 +/- 1.176 ppm DATA CS_STAT_INFO CA RMS: 1.462 ppm Count: 55 Average Difference: 0.196 +/- 1.462 ppm DATA CS_STAT_INFO CB RMS: 6.191 ppm Count: 49 Average Difference: -2.417 +/- 5.759 ppm DATA CS_STAT_INFO HN RMS: 0.546 ppm Count: 52 Average Difference: -0.106 +/- 0.541 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.746 124.746 128.045 -3.299 RESID 2 (A): HA 4.227 4.227 4.324 -0.097 RESID 2 (A): C 176.106 176.106 176.951 -0.845 RESID 2 (A): CA 52.504 52.504 51.486 1.018 RESID 2 (A): CB 19.016 19.016 19.540 -0.524 RESID 2 (A): H 8.421 8.421 8.167 0.254 RESID 3 (K): N 120.527 120.527 120.933 -0.406 RESID 3 (K): HA 4.336 4.336 4.408 -0.072 RESID 3 (K): C 175.343 175.343 175.382 -0.039 RESID 3 (K): CA 54.848 54.848 54.729 0.119 RESID 3 (K): CB 34.392 34.392 33.542 0.850 RESID 3 (K): H 8.275 8.275 8.462 -0.187 RESID 4 (D): N 120.351 120.351 119.553 0.798 RESID 4 (D): HA 4.377 4.377 4.396 -0.019 RESID 4 (D): C 177.084 177.084 177.806 -0.722 RESID 4 (D): CA 55.908 55.908 55.638 0.271 RESID 4 (D): CB 41.206 41.206 40.647 0.559 RESID 4 (D): H 8.288 8.288 8.360 -0.072 RESID 5 (G): N 113.320 113.320 114.308 -0.988 RESID 5 (G): C 174.205 174.205 173.868 0.337 RESID 5 (G): CA 45.496 45.496 44.793 0.703 RESID 5 (G): H 8.823 8.823 8.918 -0.095 RESID 6 (D): N 121.054 121.054 122.853 -1.799 RESID 6 (D): HA 4.641 4.641 5.204 -0.563 RESID 6 (D): C 175.139 175.139 175.301 -0.162 RESID 6 (D): CA 55.022 55.022 53.578 1.444 RESID 6 (D): CB 41.095 41.095 42.116 -1.021 RESID 6 (D): H 8.291 8.291 7.740 0.551 RESID 7 (V): N 110.156 110.156 118.753 -8.597 RESID 7 (V): HA 5.505 5.505 4.977 0.528 RESID 7 (V): C 175.917 175.917 174.960 0.957 RESID 7 (V): CA 59.486 59.486 59.307 0.179 RESID 7 (V): CB 37.503 37.503 34.495 3.009 RESID 7 (V): H 8.242 8.242 8.502 -0.260 RESID 8 (E): N 119.824 119.824 121.000 -1.176 RESID 8 (E): HA 4.708 4.708 4.620 0.088 RESID 8 (E): C 175.138 175.138 175.689 -0.551 RESID 8 (E): CA 55.018 55.018 55.395 -0.377 RESID 8 (E): CB 32.660 32.660 32.585 0.075 RESID 8 (E): H 8.428 8.428 8.970 -0.542 RESID 9 (G): N 112.265 112.265 111.569 0.696 RESID 9 (G): CA 44.687 44.687 44.353 0.334 RESID 9 (G): H 8.498 8.498 8.343 0.155 RESID 10 (P): HA 4.453 4.453 4.517 -0.064 RESID 10 (P): C 175.902 175.902 176.377 -0.475 RESID 10 (P): CA 62.256 62.256 62.512 -0.256 RESID 10 (P): CB 32.312 32.312 32.252 0.060 RESID 11 (A): N 123.340 123.340 124.148 -0.808 RESID 11 (A): HA 4.161 4.161 4.158 0.003 RESID 11 (A): C 179.442 179.442 178.285 1.157 RESID 11 (A): CA 53.666 53.666 53.151 0.515 RESID 11 (A): CB 17.902 17.902 18.464 -0.562 RESID 11 (A): H 8.424 8.424 8.347 0.077 RESID 12 (G): N 111.386 111.386 111.618 -0.232 RESID 12 (G): C 174.908 174.908 174.632 0.276 RESID 12 (G): CA 45.155 45.155 44.498 0.657 RESID 12 (G): H 8.795 8.795 8.563 0.232 RESID 13 (C): N 118.593 118.593 117.236 1.357 RESID 13 (C): HA 4.575 4.575 4.716 -0.141 RESID 13 (C): C 173.390 173.390 174.479 -1.089 RESID 13 (C): CA 55.412 55.412 57.267 -1.855 RESID 13 (C): CB 40.858 40.858 28.887 11.971 RESID 13 (C): H 8.051 8.051 7.693 0.358 RESID 14 (K): N 120.527 120.527 122.277 -1.750 RESID 14 (K): HA 4.413 4.413 4.456 -0.043 RESID 14 (K): C 174.523 174.523 176.220 -1.697 RESID 14 (K): CA 56.695 56.695 55.286 1.409 RESID 14 (K): CB 34.840 34.840 32.068 2.772 RESID 14 (K): H 8.661 8.661 8.474 0.187 RESID 15 (K): N 120.000 120.000 124.278 -4.278 RESID 15 (K): HA 4.045 4.045 4.359 -0.314 RESID 15 (K): C 174.446 174.446 175.970 -1.524 RESID 15 (K): CA 55.806 55.806 55.759 0.047 RESID 15 (K): CB 34.975 34.975 33.916 1.060 RESID 15 (K): H 7.335 7.335 8.550 -1.215 RESID 16 (Y): N 118.242 118.242 120.809 -2.567 RESID 16 (Y): HA 3.609 3.609 4.182 -0.573 RESID 16 (Y): C 176.146 176.146 176.613 -0.467 RESID 16 (Y): CA 59.985 59.985 60.277 -0.292 RESID 16 (Y): CB 39.182 39.182 38.870 0.312 RESID 16 (Y): H 9.183 9.183 7.936 1.247 RESID 17 (D): N 123.164 123.164 121.376 1.788 RESID 17 (D): HA 4.089 4.089 3.851 0.238 RESID 17 (D): C 174.793 174.793 174.098 0.695 RESID 17 (D): CA 55.382 55.382 55.379 0.003 RESID 17 (D): CB 39.934 39.934 39.853 0.081 RESID 17 (D): H 9.185 9.185 7.806 1.379 RESID 18 (V): N 121.230 121.230 116.204 5.026 RESID 18 (V): HA 3.969 3.969 4.193 -0.224 RESID 18 (V): C 175.615 175.615 174.720 0.895 RESID 18 (V): CA 62.527 62.527 60.631 1.896 RESID 18 (V): CB 31.705 31.705 36.072 -4.367 RESID 18 (V): H 7.873 7.873 7.380 0.493 RESID 19 (E): N 126.328 126.328 124.958 1.370 RESID 19 (E): HA 4.851 4.851 4.321 0.530 RESID 19 (E): C 175.883 175.883 175.482 0.401 RESID 19 (E): CA 57.427 57.427 57.701 -0.274 RESID 19 (E): CB 29.543 29.543 30.755 -1.212 RESID 19 (E): H 8.437 8.437 8.574 -0.137 RESID 20 (C): N 117.715 117.715 119.156 -1.441 RESID 20 (C): HA 4.920 4.920 5.004 -0.084 RESID 20 (C): C 172.746 172.746 173.953 -1.207 RESID 20 (C): CA 53.849 53.849 55.821 -1.972 RESID 20 (C): CB 45.604 45.604 31.072 14.532 RESID 20 (C): H 8.357 8.357 8.399 -0.042 RESID 21 (D): N 119.297 119.297 121.840 -2.543 RESID 21 (D): HA 4.780 4.780 4.909 -0.129 RESID 21 (D): C 175.903 175.903 176.957 -1.054 RESID 21 (D): CA 53.839 53.839 53.714 0.125 RESID 21 (D): H 8.077 8.077 8.653 -0.576 RESID 22 (S): N 113.751 113.751 117.745 -3.994 RESID 22 (S): HA 4.066 4.066 4.107 -0.041 RESID 22 (S): C 175.610 175.610 174.694 0.916 RESID 22 (S): CA 59.986 59.986 58.185 1.801 RESID 22 (S): CB 63.377 63.377 62.963 0.414 RESID 22 (S): H 8.477 8.477 8.982 -0.505 RESID 23 (G): N 112.441 112.441 106.356 6.085 RESID 23 (G): C 175.341 175.341 174.347 0.994 RESID 23 (G): CA 45.625 45.625 45.855 -0.230 RESID 23 (G): H 8.666 8.666 8.300 0.366 RESID 24 (E): N 115.429 115.429 119.535 -4.106 RESID 24 (E): HA 4.320 4.320 4.548 -0.228 RESID 24 (E): CA 56.875 56.875 56.022 0.853 RESID 24 (E): CB 32.969 32.969 31.544 1.425 RESID 24 (E): H 7.852 7.852 7.913 -0.061 RESID 25 (C): HA 4.880 4.880 4.803 0.077 RESID 25 (C): C 175.605 175.605 175.296 0.309 RESID 25 (C): CA 56.417 56.417 58.432 -2.015 RESID 25 (C): CB 40.007 40.007 28.628 11.379 RESID 26 (C): N 122.988 122.988 121.609 1.379 RESID 26 (C): HA 4.569 4.569 4.321 0.248 RESID 26 (C): C 172.335 172.335 176.489 -4.154 RESID 26 (C): CA 55.441 55.441 60.420 -4.979 RESID 26 (C): CB 38.977 38.977 28.526 10.450 RESID 26 (C): H 9.987 9.987 8.571 1.416 RESID 27 (Q): N 119.472 119.472 120.092 -0.620 RESID 27 (Q): HA 4.156 4.156 4.081 0.075 RESID 27 (Q): C 178.958 178.958 176.952 2.006 RESID 27 (Q): CA 59.397 59.397 58.220 1.177 RESID 27 (Q): CB 29.134 29.134 29.229 -0.095 RESID 27 (Q): H 8.129 8.129 8.396 -0.267 RESID 28 (K): N 111.211 111.211 114.902 -3.691 RESID 28 (K): HA 5.398 5.398 4.750 0.648 RESID 28 (K): C 174.506 174.506 174.504 0.002 RESID 28 (K): CA 54.717 54.717 55.643 -0.926 RESID 28 (K): CB 40.222 40.222 37.353 2.869 RESID 28 (K): H 7.945 7.945 7.540 0.405 RESID 29 (Q): N 120.527 120.527 119.074 1.453 RESID 29 (Q): HA 5.273 5.273 5.013 0.260 RESID 29 (Q): C 173.392 173.392 173.862 -0.470 RESID 29 (Q): CA 54.499 54.499 55.427 -0.928 RESID 29 (Q): CB 32.993 32.993 33.496 -0.503 RESID 29 (Q): H 9.096 9.096 8.999 0.097 RESID 30 (Y): N 130.371 130.371 126.733 3.638 RESID 30 (Y): HA 3.824 3.824 4.025 -0.201 RESID 30 (Y): C 173.213 173.213 173.355 -0.142 RESID 30 (Y): CA 58.018 58.018 57.404 0.614 RESID 30 (Y): CB 35.574 35.574 37.330 -1.756 RESID 30 (Y): H 8.378 8.378 8.339 0.039 RESID 31 (L): N 132.129 132.129 124.757 7.372 RESID 31 (L): HA 3.855 3.855 4.485 -0.630 RESID 31 (L): C 174.716 174.716 176.381 -1.665 RESID 31 (L): CA 52.890 52.890 53.782 -0.892 RESID 31 (L): CB 46.322 46.322 44.655 1.667 RESID 31 (L): H 8.015 8.015 8.321 -0.306 RESID 32 (W): N 126.855 126.855 121.780 5.075 RESID 32 (W): HA 3.674 3.674 4.241 -0.567 RESID 32 (W): C 176.444 176.444 175.864 0.580 RESID 32 (W): CA 57.808 57.808 57.660 0.148 RESID 32 (W): CB 24.551 24.551 26.860 -2.309 RESID 32 (W): H 8.835 8.835 8.617 0.218 RESID 33 (Y): N 109.453 109.453 112.877 -3.424 RESID 33 (Y): HA 3.441 3.441 3.358 0.083 RESID 33 (Y): C 173.802 173.802 174.856 -1.054 RESID 33 (Y): CA 59.804 59.804 59.033 0.770 RESID 33 (Y): CB 35.213 35.213 36.756 -1.543 RESID 33 (Y): H 8.021 8.021 8.091 -0.070 RESID 34 (K): N 116.660 116.660 117.566 -0.906 RESID 34 (K): HA 4.415 4.415 4.565 -0.150 RESID 34 (K): C 174.545 174.545 174.355 0.190 RESID 34 (K): CA 55.268 55.268 55.032 0.236 RESID 34 (K): CB 37.142 37.142 36.448 0.694 RESID 34 (K): H 6.799 6.799 6.640 0.159 RESID 35 (W): N 122.637 122.637 125.432 -2.795 RESID 35 (W): HA 4.565 4.565 5.115 -0.550 RESID 35 (W): C 176.720 176.720 176.906 -0.186 RESID 35 (W): CA 58.264 58.264 57.627 0.637 RESID 35 (W): CB 29.346 29.346 29.410 -0.064 RESID 35 (W): H 8.786 8.786 8.949 -0.163 RESID 36 (R): N 125.976 125.976 123.773 2.203 RESID 36 (R): HA 5.133 5.133 5.043 0.090 RESID 36 (R): CA 53.125 53.125 52.989 0.136 RESID 36 (R): CB 31.094 31.094 31.448 -0.354 RESID 36 (R): H 9.128 9.128 9.086 0.042 RESID 37 (P): HA 5.364 5.364 4.565 0.799 RESID 37 (P): C 175.961 175.961 176.153 -0.192 RESID 37 (P): CA 62.020 62.020 62.540 -0.520 RESID 37 (P): CB 32.149 32.149 32.729 -0.580 RESID 38 (L): N 116.660 116.660 118.157 -1.497 RESID 38 (L): HA 5.613 5.613 5.351 0.262 RESID 38 (L): C 177.828 177.828 175.669 2.159 RESID 38 (L): CA 52.488 52.488 53.649 -1.161 RESID 38 (L): CB 45.969 45.969 46.187 -0.218 RESID 38 (L): H 7.047 7.047 8.505 -1.458 RESID 39 (D): N 117.187 117.187 120.639 -3.452 RESID 39 (D): HA 4.665 4.665 4.964 -0.299 RESID 39 (D): C 173.855 173.855 175.515 -1.660 RESID 39 (D): CA 53.115 53.115 53.211 -0.096 RESID 39 (D): CB 44.870 44.870 44.377 0.493 RESID 39 (D): H 9.136 9.136 8.906 0.230 RESID 40 (C): N 122.812 122.812 124.731 -1.919 RESID 40 (C): HA 4.645 4.645 4.649 -0.004 RESID 40 (C): C 173.638 173.638 174.624 -0.986 RESID 40 (C): CA 56.149 56.149 59.841 -3.692 RESID 40 (C): CB 38.887 38.887 25.720 13.167 RESID 40 (C): H 8.704 8.704 8.805 -0.101 RESID 41 (R): N 131.953 131.953 125.553 6.400 RESID 41 (R): HA 4.686 4.686 4.669 0.017 RESID 41 (R): C 175.082 175.082 175.032 0.050 RESID 41 (R): CA 54.050 54.050 54.111 -0.061 RESID 41 (R): CB 32.462 32.462 34.665 -2.203 RESID 41 (R): H 8.742 8.742 8.781 -0.039 RESID 42 (C): N 123.340 123.340 122.441 0.899 RESID 42 (C): HA 5.216 5.216 4.620 0.596 RESID 42 (C): C 174.439 174.439 174.800 -0.361 RESID 42 (C): CA 55.531 55.531 59.084 -3.554 RESID 42 (C): CB 44.384 44.384 25.861 18.523 RESID 42 (C): H 8.945 8.945 8.759 0.185 RESID 43 (L): N 125.976 125.976 128.770 -2.794 RESID 43 (L): HA 4.544 4.544 4.462 0.082 RESID 43 (L): C 176.723 176.723 175.487 1.236 RESID 43 (L): CA 54.458 54.458 55.157 -0.699 RESID 43 (L): CB 43.516 43.516 42.809 0.707 RESID 43 (L): H 8.722 8.722 8.245 0.477 RESID 44 (K): N 122.285 122.285 123.139 -0.854 RESID 44 (K): HA 4.521 4.521 4.594 -0.073 RESID 44 (K): C 176.254 176.254 175.252 1.002 RESID 44 (K): CA 56.395 56.395 55.414 0.981 RESID 44 (K): CB 33.171 33.171 34.312 -1.141 RESID 44 (K): H 8.577 8.577 8.229 0.348 RESID 45 (S): N 117.715 117.715 118.496 -0.781 RESID 45 (S): HA 4.562 4.562 4.573 -0.011 RESID 45 (S): C 174.264 174.264 175.312 -1.048 RESID 45 (S): CA 57.318 57.318 57.692 -0.374 RESID 45 (S): CB 64.221 64.221 62.710 1.511 RESID 45 (S): H 8.254 8.254 8.616 -0.362 RESID 46 (G): N 111.386 111.386 112.277 -0.891 RESID 46 (G): C 174.068 174.068 174.648 -0.580 RESID 46 (G): CA 45.310 45.310 45.683 -0.373 RESID 46 (G): H 8.405 8.405 8.522 -0.117 RESID 47 (F): N 120.703 120.703 117.742 2.961 RESID 47 (F): HA 4.364 4.364 4.556 -0.192 RESID 47 (F): C 176.313 176.313 175.162 1.151 RESID 47 (F): CA 58.892 58.892 57.002 1.890 RESID 47 (F): CB 39.249 39.249 40.175 -0.926 RESID 47 (F): H 8.362 8.362 7.591 0.771 RESID 48 (F): N 117.363 117.363 119.207 -1.844 RESID 48 (F): HA 4.670 4.670 4.619 0.051 RESID 48 (F): C 175.325 175.325 174.982 0.343 RESID 48 (F): CA 57.687 57.687 58.610 -0.923 RESID 48 (F): CB 39.669 39.669 39.747 -0.078 RESID 48 (F): H 8.316 8.316 7.753 0.563 RESID 49 (S): N 114.726 114.726 116.086 -1.360 RESID 49 (S): HA 4.498 4.498 4.661 -0.163 RESID 49 (S): C 174.190 174.190 173.632 0.558 RESID 49 (S): CA 58.441 58.441 57.202 1.239 RESID 49 (S): CB 64.234 64.234 63.775 0.459 RESID 49 (S): H 7.831 7.831 8.064 -0.233 RESID 50 (S): N 117.363 117.363 122.884 -5.521 RESID 50 (S): HA 4.682 4.682 4.621 0.061 RESID 50 (S): C 173.200 173.200 174.218 -1.018 RESID 50 (S): CA 58.394 58.394 57.883 0.511 RESID 50 (S): CB 64.843 64.843 64.204 0.639 RESID 50 (S): H 8.396 8.396 8.708 -0.312 RESID 51 (K): N 122.812 122.812 126.283 -3.471 RESID 51 (K): HA 4.528 4.528 4.531 -0.003 RESID 51 (K): C 175.239 175.239 175.560 -0.321 RESID 51 (K): CA 55.759 55.759 55.816 -0.057 RESID 51 (K): CB 34.450 34.450 33.568 0.882 RESID 51 (K): H 8.453 8.453 8.031 0.422 RESID 52 (C): N 124.922 124.922 124.426 0.496 RESID 52 (C): HA 5.525 5.525 4.997 0.528 RESID 52 (C): C 174.345 174.345 174.534 -0.189 RESID 52 (C): CA 55.786 55.786 58.450 -2.664 RESID 52 (C): CB 47.500 47.500 26.017 21.483 RESID 52 (C): H 8.828 8.828 8.973 -0.145 RESID 53 (V): N 117.187 117.187 119.672 -2.485 RESID 53 (V): HA 5.011 5.011 4.602 0.409 RESID 53 (V): C 176.396 176.396 174.370 2.026 RESID 53 (V): CA 59.190 59.190 60.027 -0.837 RESID 53 (V): CB 37.293 37.293 35.147 2.146 RESID 53 (V): H 8.625 8.625 8.612 0.013 RESID 54 (C): N 120.703 120.703 123.134 -2.431 RESID 54 (C): HA 5.012 5.012 4.580 0.432 RESID 54 (C): C 175.637 175.637 174.728 0.909 RESID 54 (C): CA 55.432 55.432 60.527 -5.095 RESID 54 (C): CB 40.268 40.268 24.867 15.401 RESID 54 (C): H 8.072 8.072 8.303 -0.231 RESID 55 (R): N 124.922 124.922 125.924 -1.002 RESID 55 (R): HA 4.853 4.853 4.848 0.005 RESID 55 (R): C 174.029 174.029 174.467 -0.438 RESID 55 (R): CA 53.194 53.194 52.850 0.344 RESID 55 (R): CB 35.049 35.049 33.414 1.635 RESID 55 (R): H 9.378 9.378 8.812 0.566 RESID 56 (D): N 117.011 117.011 121.005 -3.994 RESID 56 (D): HA 5.244 5.244 5.119 0.125 RESID 56 (D): C 175.192 175.192 175.604 -0.412 RESID 56 (D): CA 53.525 53.525 53.732 -0.207 RESID 56 (D): CB 39.655 39.655 41.237 -1.582 RESID 56 (D): H 9.693 9.693 8.648 1.045 N HA C CA CB H RESID 3 (K): -0.406 -0.072 -0.039 0.119 0.850 -0.187 RESID 4 (D): 0.798 -0.019 -0.722 0.271 0.559 -0.072 RESID 5 (G): -0.988 ----- 0.337 0.703 ----- -0.095 RESID 6 (D): -1.799 -0.563 -0.162 1.444 -1.021 0.551 RESID 7 (V): -8.597 0.528 0.957 0.179 3.009 -0.260 RESID 8 (E): -1.176 0.088 -0.551 -0.377 0.075 -0.542 RESID 9 (G): 0.696 ----- ----- 0.334 ----- 0.155 RESID 10 (P): ----- -0.064 -0.475 -0.256 0.060 ----- RESID 11 (A): -0.808 0.003 1.157 0.515 -0.562 0.077 RESID 12 (G): -0.232 ----- 0.276 0.657 ----- 0.232 RESID 13 (C): 1.357 -0.141 -1.089 -1.855 11.971 0.358 RESID 14 (K): -1.750 -0.043 -1.697 1.409 2.772 0.187 RESID 15 (K): -4.278 -0.314 -1.524 0.047 1.060 -1.215 RESID 16 (Y): -2.567 -0.573 -0.467 -0.292 0.312 1.247 RESID 17 (D): 1.788 0.238 0.695 0.003 0.081 1.379 RESID 18 (V): 5.026 -0.224 0.895 1.896 -4.367 0.493 RESID 19 (E): 1.370 0.530 0.401 -0.274 -1.212 -0.137 RESID 20 (C): -1.441 -0.084 -1.207 -1.972 14.532 -0.042 RESID 21 (D): -2.543 -0.129 -1.054 0.125 ----- -0.576 RESID 22 (S): -3.994 -0.041 0.916 1.801 0.414 -0.505 RESID 23 (G): 6.085 ----- 0.994 -0.230 ----- 0.366 RESID 24 (E): -4.106 -0.228 ----- 0.853 1.425 -0.061 RESID 25 (C): ----- 0.077 0.309 -2.015 11.379 ----- RESID 26 (C): 1.379 0.248 -4.154 -4.979 10.450 1.416 RESID 27 (Q): -0.620 0.075 2.006 1.177 -0.095 -0.267 RESID 28 (K): -3.691 0.648 0.002 -0.926 2.869 0.405 RESID 29 (Q): 1.453 0.260 -0.470 -0.928 -0.503 0.097 RESID 30 (Y): 3.638 -0.201 -0.142 0.614 -1.756 0.039 RESID 31 (L): 7.372 -0.630 -1.665 -0.892 1.667 -0.306 RESID 32 (W): 5.075 -0.567 0.580 0.148 -2.309 0.218 RESID 33 (Y): -3.424 0.083 -1.054 0.770 -1.543 -0.070 RESID 34 (K): -0.906 -0.150 0.190 0.236 0.694 0.159 RESID 35 (W): -2.795 -0.550 -0.186 0.637 -0.064 -0.163 RESID 36 (R): 2.203 0.090 ----- 0.136 -0.354 0.042 RESID 37 (P): ----- 0.799 -0.192 -0.520 -0.580 ----- RESID 38 (L): -1.497 0.262 2.159 -1.161 -0.218 -1.458 RESID 39 (D): -3.452 -0.299 -1.660 -0.096 0.493 0.230 RESID 40 (C): -1.919 -0.004 -0.986 -3.692 13.167 -0.101 RESID 41 (R): 6.400 0.017 0.050 -0.061 -2.203 -0.039 RESID 42 (C): 0.899 0.596 -0.361 -3.554 18.523 0.185 RESID 43 (L): -2.794 0.082 1.236 -0.699 0.707 0.477 RESID 44 (K): -0.854 -0.073 1.002 0.981 -1.141 0.348 RESID 45 (S): -0.781 -0.011 -1.048 -0.374 1.511 -0.362 RESID 46 (G): -0.891 ----- -0.580 -0.373 ----- -0.117 RESID 47 (F): 2.961 -0.192 1.151 1.890 -0.926 0.771 RESID 48 (F): -1.844 0.051 0.343 -0.923 -0.078 0.563 RESID 49 (S): -1.360 -0.163 0.558 1.239 0.459 -0.233 RESID 50 (S): -5.521 0.061 -1.018 0.511 0.639 -0.312 RESID 51 (K): -3.471 -0.003 -0.321 -0.057 0.882 0.422 RESID 52 (C): 0.496 0.528 -0.189 -2.664 21.483 -0.145 RESID 53 (V): -2.485 0.409 2.026 -0.837 2.146 0.013 RESID 54 (C): -2.431 0.432 0.909 -5.095 15.401 -0.231 RESID 55 (R): -1.002 0.005 -0.438 0.344 1.635 0.566 RESID 56 (D): -3.994 0.125 -0.412 -0.207 -1.582 1.045 DATA CS_STAT_INFO N RMS: 3.171 ppm Count: 52 Average Difference: 0.668 +/- 3.130 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 60 Average Difference: -0.066 +/- 0.328 ppm DATA CS_STAT_INFO C RMS: 1.104 ppm Count: 52 Average Difference: 0.107 +/- 1.109 ppm DATA CS_STAT_INFO CA RMS: 1.513 ppm Count: 55 Average Difference: 0.277 +/- 1.501 ppm DATA CS_STAT_INFO CB RMS: 6.220 ppm Count: 49 Average Difference: -2.453 +/- 5.776 ppm DATA CS_STAT_INFO HN RMS: 0.534 ppm Count: 52 Average Difference: -0.092 +/- 0.531 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (A): N 124.746 124.746 125.139 -0.393 RESID 2 (A): HA 4.227 4.227 4.320 -0.093 RESID 2 (A): C 176.106 176.106 176.780 -0.674 RESID 2 (A): CA 52.504 52.504 51.174 1.330 RESID 2 (A): CB 19.016 19.016 19.158 -0.142 RESID 2 (A): H 8.421 8.421 8.304 0.117 RESID 3 (K): N 120.527 120.527 118.616 1.911 RESID 3 (K): HA 4.336 4.336 4.503 -0.167 RESID 3 (K): C 175.343 175.343 174.268 1.075 RESID 3 (K): CA 54.848 54.848 54.750 0.098 RESID 3 (K): CB 34.392 34.392 34.639 -0.247 RESID 3 (K): H 8.275 8.275 8.366 -0.091 RESID 4 (D): N 120.351 120.351 120.382 -0.031 RESID 4 (D): HA 4.377 4.377 4.496 -0.119 RESID 4 (D): C 177.084 177.084 177.485 -0.401 RESID 4 (D): CA 55.908 55.908 55.798 0.110 RESID 4 (D): CB 41.206 41.206 40.580 0.626 RESID 4 (D): H 8.288 8.288 8.450 -0.162 RESID 5 (G): N 113.320 113.320 114.847 -1.527 RESID 5 (G): C 174.205 174.205 173.718 0.487 RESID 5 (G): CA 45.496 45.496 44.781 0.715 RESID 5 (G): H 8.823 8.823 8.895 -0.072 RESID 6 (D): N 121.054 121.054 121.366 -0.312 RESID 6 (D): HA 4.641 4.641 5.127 -0.486 RESID 6 (D): C 175.139 175.139 175.210 -0.071 RESID 6 (D): CA 55.022 55.022 53.427 1.595 RESID 6 (D): CB 41.095 41.095 42.652 -1.557 RESID 6 (D): H 8.291 8.291 7.752 0.539 RESID 7 (V): N 110.156 110.156 116.940 -6.784 RESID 7 (V): HA 5.505 5.505 5.286 0.219 RESID 7 (V): C 175.917 175.917 174.260 1.657 RESID 7 (V): CA 59.486 59.486 59.331 0.155 RESID 7 (V): CB 37.503 37.503 35.623 1.880 RESID 7 (V): H 8.242 8.242 8.392 -0.150 RESID 8 (E): N 119.824 119.824 121.454 -1.630 RESID 8 (E): HA 4.708 4.708 4.632 0.076 RESID 8 (E): C 175.138 175.138 175.777 -0.639 RESID 8 (E): CA 55.018 55.018 55.190 -0.172 RESID 8 (E): CB 32.660 32.660 32.464 0.196 RESID 8 (E): H 8.428 8.428 8.730 -0.302 RESID 9 (G): N 112.265 112.265 110.380 1.885 RESID 9 (G): CA 44.687 44.687 44.298 0.389 RESID 9 (G): H 8.498 8.498 8.311 0.187 RESID 10 (P): HA 4.453 4.453 4.512 -0.059 RESID 10 (P): C 175.902 175.902 176.671 -0.769 RESID 10 (P): CA 62.256 62.256 62.814 -0.558 RESID 10 (P): CB 32.312 32.312 32.251 0.061 RESID 11 (A): N 123.340 123.340 124.760 -1.420 RESID 11 (A): HA 4.161 4.161 4.131 0.030 RESID 11 (A): C 179.442 179.442 178.234 1.208 RESID 11 (A): CA 53.666 53.666 53.182 0.484 RESID 11 (A): CB 17.902 17.902 18.651 -0.749 RESID 11 (A): H 8.424 8.424 8.424 0.000 RESID 12 (G): N 111.386 111.386 112.134 -0.748 RESID 12 (G): C 174.908 174.908 174.867 0.041 RESID 12 (G): CA 45.155 45.155 44.494 0.661 RESID 12 (G): H 8.795 8.795 8.701 0.094 RESID 13 (C): N 118.593 118.593 117.879 0.714 RESID 13 (C): HA 4.575 4.575 4.688 -0.113 RESID 13 (C): C 173.390 173.390 174.101 -0.711 RESID 13 (C): CA 55.412 55.412 57.313 -1.901 RESID 13 (C): CB 40.858 40.858 27.883 12.976 RESID 13 (C): H 8.051 8.051 7.972 0.079 RESID 14 (K): N 120.527 120.527 120.946 -0.419 RESID 14 (K): HA 4.413 4.413 4.409 0.004 RESID 14 (K): C 174.523 174.523 175.805 -1.282 RESID 14 (K): CA 56.695 56.695 56.206 0.488 RESID 14 (K): CB 34.840 34.840 33.194 1.646 RESID 14 (K): H 8.661 8.661 8.400 0.261 RESID 15 (K): N 120.000 120.000 119.104 0.896 RESID 15 (K): HA 4.045 4.045 4.672 -0.627 RESID 15 (K): C 174.446 174.446 174.984 -0.538 RESID 15 (K): CA 55.806 55.806 54.488 1.318 RESID 15 (K): CB 34.975 34.975 36.380 -1.405 RESID 15 (K): H 7.335 7.335 8.226 -0.891 RESID 16 (Y): N 118.242 118.242 121.724 -3.482 RESID 16 (Y): HA 3.609 3.609 4.216 -0.607 RESID 16 (Y): C 176.146 176.146 175.950 0.196 RESID 16 (Y): CA 59.985 59.985 61.130 -1.145 RESID 16 (Y): CB 39.182 39.182 38.704 0.478 RESID 16 (Y): H 9.183 9.183 8.232 0.951 RESID 17 (D): N 123.164 123.164 121.673 1.491 RESID 17 (D): HA 4.089 4.089 3.909 0.180 RESID 17 (D): C 174.793 174.793 174.327 0.466 RESID 17 (D): CA 55.382 55.382 55.211 0.171 RESID 17 (D): CB 39.934 39.934 38.972 0.962 RESID 17 (D): H 9.185 9.185 7.885 1.300 RESID 18 (V): N 121.230 121.230 116.204 5.026 RESID 18 (V): HA 3.969 3.969 4.138 -0.169 RESID 18 (V): C 175.615 175.615 175.044 0.571 RESID 18 (V): CA 62.527 62.527 60.825 1.702 RESID 18 (V): CB 31.705 31.705 36.218 -4.513 RESID 18 (V): H 7.873 7.873 7.611 0.262 RESID 19 (E): N 126.328 126.328 124.770 1.558 RESID 19 (E): HA 4.851 4.851 4.517 0.334 RESID 19 (E): C 175.883 175.883 176.365 -0.482 RESID 19 (E): CA 57.427 57.427 57.091 0.336 RESID 19 (E): CB 29.543 29.543 30.935 -1.392 RESID 19 (E): H 8.437 8.437 8.570 -0.134 RESID 20 (C): N 117.715 117.715 118.673 -0.958 RESID 20 (C): HA 4.920 4.920 5.031 -0.111 RESID 20 (C): C 172.746 172.746 173.602 -0.856 RESID 20 (C): CA 53.849 53.849 56.385 -2.536 RESID 20 (C): CB 45.604 45.604 31.257 14.347 RESID 20 (C): H 8.357 8.357 8.625 -0.268 RESID 21 (D): N 119.297 119.297 121.550 -2.253 RESID 21 (D): HA 4.780 4.780 4.888 -0.108 RESID 21 (D): C 175.903 175.903 176.787 -0.884 RESID 21 (D): CA 53.839 53.839 54.323 -0.484 RESID 21 (D): H 8.077 8.077 8.646 -0.569 RESID 22 (S): N 113.751 113.751 115.955 -2.204 RESID 22 (S): HA 4.066 4.066 4.075 -0.009 RESID 22 (S): C 175.610 175.610 174.688 0.922 RESID 22 (S): CA 59.986 59.986 58.441 1.545 RESID 22 (S): CB 63.377 63.377 62.300 1.077 RESID 22 (S): H 8.477 8.477 8.971 -0.494 RESID 23 (G): N 112.441 112.441 106.711 5.730 RESID 23 (G): C 175.341 175.341 174.223 1.118 RESID 23 (G): CA 45.625 45.625 45.785 -0.160 RESID 23 (G): H 8.666 8.666 8.366 0.300 RESID 24 (E): N 115.429 115.429 119.511 -4.082 RESID 24 (E): HA 4.320 4.320 4.546 -0.226 RESID 24 (E): CA 56.875 56.875 56.093 0.782 RESID 24 (E): CB 32.969 32.969 31.524 1.445 RESID 24 (E): H 7.852 7.852 7.927 -0.075 RESID 25 (C): HA 4.880 4.880 4.745 0.135 RESID 25 (C): C 175.605 175.605 175.298 0.307 RESID 25 (C): CA 56.417 56.417 58.319 -1.902 RESID 25 (C): CB 40.007 40.007 28.636 11.371 RESID 26 (C): N 122.988 122.988 121.172 1.816 RESID 26 (C): HA 4.569 4.569 4.355 0.214 RESID 26 (C): C 172.335 172.335 176.597 -4.262 RESID 26 (C): CA 55.441 55.441 60.136 -4.695 RESID 26 (C): CB 38.977 38.977 28.716 10.261 RESID 26 (C): H 9.987 9.987 8.725 1.262 RESID 27 (Q): N 119.472 119.472 120.148 -0.676 RESID 27 (Q): HA 4.156 4.156 4.081 0.075 RESID 27 (Q): C 178.958 178.958 176.995 1.963 RESID 27 (Q): CA 59.397 59.397 58.309 1.088 RESID 27 (Q): CB 29.134 29.134 29.208 -0.074 RESID 27 (Q): H 8.129 8.129 8.321 -0.192 RESID 28 (K): N 111.211 111.211 114.981 -3.770 RESID 28 (K): HA 5.398 5.398 4.936 0.462 RESID 28 (K): C 174.506 174.506 175.035 -0.529 RESID 28 (K): CA 54.717 54.717 55.525 -0.808 RESID 28 (K): CB 40.222 40.222 37.349 2.873 RESID 28 (K): H 7.945 7.945 7.509 0.436 RESID 29 (Q): N 120.527 120.527 119.035 1.492 RESID 29 (Q): HA 5.273 5.273 5.216 0.057 RESID 29 (Q): C 173.392 173.392 173.863 -0.471 RESID 29 (Q): CA 54.499 54.499 55.282 -0.783 RESID 29 (Q): CB 32.993 32.993 33.453 -0.460 RESID 29 (Q): H 9.096 9.096 8.921 0.175 RESID 30 (Y): N 130.371 130.371 126.433 3.938 RESID 30 (Y): HA 3.824 3.824 4.016 -0.192 RESID 30 (Y): C 173.213 173.213 173.635 -0.422 RESID 30 (Y): CA 58.018 58.018 58.406 -0.388 RESID 30 (Y): CB 35.574 35.574 37.749 -2.175 RESID 30 (Y): H 8.378 8.378 8.255 0.123 RESID 31 (L): N 132.129 132.129 126.057 6.072 RESID 31 (L): HA 3.855 3.855 4.402 -0.547 RESID 31 (L): C 174.716 174.716 175.772 -1.056 RESID 31 (L): CA 52.890 52.890 53.712 -0.822 RESID 31 (L): CB 46.322 46.322 45.661 0.661 RESID 31 (L): H 8.015 8.015 8.442 -0.427 RESID 32 (W): N 126.855 126.855 120.777 6.078 RESID 32 (W): HA 3.674 3.674 3.807 -0.133 RESID 32 (W): C 176.444 176.444 175.306 1.138 RESID 32 (W): CA 57.808 57.808 58.045 -0.237 RESID 32 (W): CB 24.551 24.551 27.079 -2.528 RESID 32 (W): H 8.835 8.835 8.526 0.309 RESID 33 (Y): N 109.453 109.453 113.287 -3.834 RESID 33 (Y): HA 3.441 3.441 3.485 -0.044 RESID 33 (Y): C 173.802 173.802 174.879 -1.077 RESID 33 (Y): CA 59.804 59.804 58.132 1.672 RESID 33 (Y): CB 35.213 35.213 35.518 -0.305 RESID 33 (Y): H 8.021 8.021 7.573 0.448 RESID 34 (K): N 116.660 116.660 117.604 -0.944 RESID 34 (K): HA 4.415 4.415 4.618 -0.203 RESID 34 (K): C 174.545 174.545 174.439 0.106 RESID 34 (K): CA 55.268 55.268 55.144 0.124 RESID 34 (K): CB 37.142 37.142 36.271 0.871 RESID 34 (K): H 6.799 6.799 7.107 -0.308 RESID 35 (W): N 122.637 122.637 123.470 -0.833 RESID 35 (W): HA 4.565 4.565 5.036 -0.471 RESID 35 (W): C 176.720 176.720 176.738 -0.018 RESID 35 (W): CA 58.264 58.264 57.698 0.566 RESID 35 (W): CB 29.346 29.346 29.338 0.008 RESID 35 (W): H 8.786 8.786 8.949 -0.163 RESID 36 (R): N 125.976 125.976 124.984 0.992 RESID 36 (R): HA 5.133 5.133 4.970 0.163 RESID 36 (R): CA 53.125 53.125 53.125 0.000 RESID 36 (R): CB 31.094 31.094 31.500 -0.406 RESID 36 (R): H 9.128 9.128 8.684 0.444 RESID 37 (P): HA 5.364 5.364 4.647 0.717 RESID 37 (P): C 175.961 175.961 176.057 -0.096 RESID 37 (P): CA 62.020 62.020 62.566 -0.546 RESID 37 (P): CB 32.149 32.149 32.809 -0.660 RESID 38 (L): N 116.660 116.660 117.735 -1.075 RESID 38 (L): HA 5.613 5.613 5.315 0.298 RESID 38 (L): C 177.828 177.828 175.575 2.253 RESID 38 (L): CA 52.488 52.488 53.596 -1.108 RESID 38 (L): CB 45.969 45.969 46.095 -0.126 RESID 38 (L): H 7.047 7.047 8.457 -1.410 RESID 39 (D): N 117.187 117.187 120.477 -3.290 RESID 39 (D): HA 4.665 4.665 4.926 -0.261 RESID 39 (D): C 173.855 173.855 175.298 -1.443 RESID 39 (D): CA 53.115 53.115 53.199 -0.083 RESID 39 (D): CB 44.870 44.870 44.173 0.697 RESID 39 (D): H 9.136 9.136 8.422 0.714 RESID 40 (C): N 122.812 122.812 124.646 -1.834 RESID 40 (C): HA 4.645 4.645 4.525 0.120 RESID 40 (C): C 173.638 173.638 174.855 -1.217 RESID 40 (C): CA 56.149 56.149 59.855 -3.707 RESID 40 (C): CB 38.887 38.887 25.150 13.737 RESID 40 (C): H 8.704 8.704 8.668 0.036 RESID 41 (R): N 131.953 131.953 126.270 5.683 RESID 41 (R): HA 4.686 4.686 4.614 0.072 RESID 41 (R): C 175.082 175.082 175.054 0.028 RESID 41 (R): CA 54.050 54.050 54.429 -0.379 RESID 41 (R): CB 32.462 32.462 33.554 -1.092 RESID 41 (R): H 8.742 8.742 8.823 -0.081 RESID 42 (C): N 123.340 123.340 120.437 2.903 RESID 42 (C): HA 5.216 5.216 5.032 0.184 RESID 42 (C): C 174.439 174.439 174.577 -0.138 RESID 42 (C): CA 55.531 55.531 58.281 -2.750 RESID 42 (C): CB 44.384 44.384 26.047 18.337 RESID 42 (C): H 8.945 8.945 8.765 0.180 RESID 43 (L): N 125.976 125.976 125.078 0.898 RESID 43 (L): HA 4.544 4.544 4.755 -0.211 RESID 43 (L): C 176.723 176.723 174.700 2.023 RESID 43 (L): CA 54.458 54.458 54.734 -0.276 RESID 43 (L): CB 43.516 43.516 44.443 -0.927 RESID 43 (L): H 8.722 8.722 8.110 0.612 RESID 44 (K): N 122.285 122.285 119.092 3.193 RESID 44 (K): HA 4.521 4.521 4.721 -0.200 RESID 44 (K): C 176.254 176.254 174.932 1.322 RESID 44 (K): CA 56.395 56.395 55.401 0.994 RESID 44 (K): CB 33.171 33.171 34.675 -1.504 RESID 44 (K): H 8.577 8.577 8.246 0.331 RESID 45 (S): N 117.715 117.715 115.896 1.819 RESID 45 (S): HA 4.562 4.562 4.339 0.223 RESID 45 (S): C 174.264 174.264 173.999 0.265 RESID 45 (S): CA 57.318 57.318 57.524 -0.206 RESID 45 (S): CB 64.221 64.221 62.430 1.791 RESID 45 (S): H 8.254 8.254 8.278 -0.024 RESID 46 (G): N 111.386 111.386 111.506 -0.120 RESID 46 (G): C 174.068 174.068 174.077 -0.009 RESID 46 (G): CA 45.310 45.310 45.895 -0.585 RESID 46 (G): H 8.405 8.405 8.231 0.174 RESID 47 (F): N 120.703 120.703 116.780 3.923 RESID 47 (F): HA 4.364 4.364 4.206 0.158 RESID 47 (F): C 176.313 176.313 175.665 0.648 RESID 47 (F): CA 58.892 58.892 56.366 2.526 RESID 47 (F): CB 39.249 39.249 40.220 -0.971 RESID 47 (F): H 8.362 8.362 7.259 1.103 RESID 48 (F): N 117.363 117.363 119.326 -1.963 RESID 48 (F): HA 4.670 4.670 4.555 0.115 RESID 48 (F): C 175.325 175.325 176.450 -1.125 RESID 48 (F): CA 57.687 57.687 58.777 -1.090 RESID 48 (F): CB 39.669 39.669 39.239 0.430 RESID 48 (F): H 8.316 8.316 8.235 0.081 RESID 49 (S): N 114.726 114.726 117.782 -3.056 RESID 49 (S): HA 4.498 4.498 4.699 -0.201 RESID 49 (S): C 174.190 174.190 174.053 0.137 RESID 49 (S): CA 58.441 58.441 57.825 0.617 RESID 49 (S): CB 64.234 64.234 63.485 0.749 RESID 49 (S): H 7.831 7.831 8.124 -0.293 RESID 50 (S): N 117.363 117.363 121.729 -4.366 RESID 50 (S): HA 4.682 4.682 4.556 0.126 RESID 50 (S): C 173.200 173.200 173.775 -0.575 RESID 50 (S): CA 58.394 58.394 58.801 -0.407 RESID 50 (S): CB 64.843 64.843 64.177 0.666 RESID 50 (S): H 8.396 8.396 8.542 -0.146 RESID 51 (K): N 122.812 122.812 122.884 -0.072 RESID 51 (K): HA 4.528 4.528 4.633 -0.105 RESID 51 (K): C 175.239 175.239 174.943 0.296 RESID 51 (K): CA 55.759 55.759 55.806 -0.048 RESID 51 (K): CB 34.450 34.450 35.196 -0.746 RESID 51 (K): H 8.453 8.453 8.451 0.002 RESID 52 (C): N 124.922 124.922 123.177 1.745 RESID 52 (C): HA 5.525 5.525 5.446 0.079 RESID 52 (C): C 174.345 174.345 174.192 0.153 RESID 52 (C): CA 55.786 55.786 57.882 -2.095 RESID 52 (C): CB 47.500 47.500 26.401 21.099 RESID 52 (C): H 8.828 8.828 8.877 -0.049 RESID 53 (V): N 117.187 117.187 119.055 -1.868 RESID 53 (V): HA 5.011 5.011 4.672 0.339 RESID 53 (V): C 176.396 176.396 174.548 1.848 RESID 53 (V): CA 59.190 59.190 58.356 0.834 RESID 53 (V): CB 37.293 37.293 34.141 3.152 RESID 53 (V): H 8.625 8.625 8.759 -0.134 RESID 54 (C): N 120.703 120.703 121.180 -0.477 RESID 54 (C): HA 5.012 5.012 4.395 0.617 RESID 54 (C): C 175.637 175.637 174.490 1.147 RESID 54 (C): CA 55.432 55.432 60.972 -5.540 RESID 54 (C): CB 40.268 40.268 26.074 14.194 RESID 54 (C): H 8.072 8.072 8.324 -0.252 RESID 55 (R): N 124.922 124.922 122.135 2.787 RESID 55 (R): HA 4.853 4.853 4.881 -0.028 RESID 55 (R): C 174.029 174.029 174.171 -0.142 RESID 55 (R): CA 53.194 53.194 54.394 -1.200 RESID 55 (R): CB 35.049 35.049 34.552 0.497 RESID 55 (R): H 9.378 9.378 8.743 0.635 RESID 56 (D): N 117.011 117.011 121.369 -4.358 RESID 56 (D): HA 5.244 5.244 4.873 0.371 RESID 56 (D): C 175.192 175.192 175.336 -0.144 RESID 56 (D): CA 53.525 53.525 53.376 0.149 RESID 56 (D): CB 39.655 39.655 40.983 -1.328 RESID 56 (D): H 9.693 9.693 8.628 1.065 N HA C CA CB H RESID 3 (K): 1.911 -0.167 1.075 0.098 -0.247 -0.091 RESID 4 (D): -0.031 -0.119 -0.401 0.110 0.626 -0.162 RESID 5 (G): -1.527 ----- 0.487 0.715 ----- -0.072 RESID 6 (D): -0.312 -0.486 -0.071 1.595 -1.557 0.539 RESID 7 (V): -6.784 0.219 1.657 0.155 1.880 -0.150 RESID 8 (E): -1.630 0.076 -0.639 -0.172 0.196 -0.302 RESID 9 (G): 1.885 ----- ----- 0.389 ----- 0.187 RESID 10 (P): ----- -0.059 -0.769 -0.558 0.061 ----- RESID 11 (A): -1.420 0.030 1.208 0.484 -0.749 0.000 RESID 12 (G): -0.748 ----- 0.041 0.661 ----- 0.094 RESID 13 (C): 0.714 -0.113 -0.711 -1.901 12.976 0.079 RESID 14 (K): -0.419 0.004 -1.282 0.488 1.646 0.261 RESID 15 (K): 0.896 -0.627 -0.538 1.318 -1.405 -0.891 RESID 16 (Y): -3.482 -0.607 0.196 -1.145 0.478 0.951 RESID 17 (D): 1.491 0.180 0.466 0.171 0.962 1.300 RESID 18 (V): 5.026 -0.169 0.571 1.702 -4.513 0.262 RESID 19 (E): 1.558 0.334 -0.482 0.336 -1.392 -0.134 RESID 20 (C): -0.958 -0.111 -0.856 -2.536 14.347 -0.268 RESID 21 (D): -2.253 -0.108 -0.884 -0.484 ----- -0.569 RESID 22 (S): -2.204 -0.009 0.922 1.545 1.077 -0.494 RESID 23 (G): 5.730 ----- 1.118 -0.160 ----- 0.300 RESID 24 (E): -4.082 -0.226 ----- 0.782 1.445 -0.075 RESID 25 (C): ----- 0.135 0.307 -1.902 11.371 ----- RESID 26 (C): 1.816 0.214 -4.262 -4.695 10.261 1.262 RESID 27 (Q): -0.676 0.075 1.963 1.088 -0.074 -0.192 RESID 28 (K): -3.770 0.462 -0.529 -0.808 2.873 0.436 RESID 29 (Q): 1.492 0.057 -0.471 -0.783 -0.460 0.175 RESID 30 (Y): 3.938 -0.192 -0.422 -0.388 -2.175 0.123 RESID 31 (L): 6.072 -0.547 -1.056 -0.822 0.661 -0.427 RESID 32 (W): 6.078 -0.133 1.138 -0.237 -2.528 0.309 RESID 33 (Y): -3.834 -0.044 -1.077 1.672 -0.305 0.448 RESID 34 (K): -0.944 -0.203 0.106 0.124 0.871 -0.308 RESID 35 (W): -0.833 -0.471 -0.018 0.566 0.008 -0.163 RESID 36 (R): 0.992 0.163 ----- 0.000 -0.406 0.444 RESID 37 (P): ----- 0.717 -0.096 -0.546 -0.660 ----- RESID 38 (L): -1.075 0.298 2.253 -1.108 -0.126 -1.410 RESID 39 (D): -3.290 -0.261 -1.443 -0.083 0.697 0.714 RESID 40 (C): -1.834 0.120 -1.217 -3.707 13.737 0.036 RESID 41 (R): 5.683 0.072 0.028 -0.379 -1.092 -0.081 RESID 42 (C): 2.903 0.184 -0.138 -2.750 18.337 0.180 RESID 43 (L): 0.898 -0.211 2.023 -0.276 -0.927 0.612 RESID 44 (K): 3.193 -0.200 1.322 0.994 -1.504 0.331 RESID 45 (S): 1.819 0.223 0.265 -0.206 1.791 -0.024 RESID 46 (G): -0.120 ----- -0.009 -0.585 ----- 0.174 RESID 47 (F): 3.923 0.158 0.648 2.526 -0.971 1.103 RESID 48 (F): -1.963 0.115 -1.125 -1.090 0.430 0.081 RESID 49 (S): -3.056 -0.201 0.137 0.617 0.749 -0.293 RESID 50 (S): -4.366 0.126 -0.575 -0.407 0.666 -0.146 RESID 51 (K): -0.072 -0.105 0.296 -0.048 -0.746 0.002 RESID 52 (C): 1.745 0.079 0.153 -2.095 21.099 -0.049 RESID 53 (V): -1.868 0.339 1.848 0.834 3.152 -0.134 RESID 54 (C): -0.477 0.617 1.147 -5.540 14.194 -0.252 RESID 55 (R): 2.787 -0.028 -0.142 -1.200 0.497 0.635 RESID 56 (D): -4.358 0.371 -0.144 0.149 -1.328 1.065 DATA CS_STAT_INFO N RMS: 2.920 ppm Count: 52 Average Difference: -0.073 +/- 2.947 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 60 Average Difference: -0.057 +/- 0.305 ppm DATA CS_STAT_INFO C RMS: 1.092 ppm Count: 52 Average Difference: -0.026 +/- 1.102 ppm DATA CS_STAT_INFO CA RMS: 1.523 ppm Count: 55 Average Difference: 0.294 +/- 1.508 ppm DATA CS_STAT_INFO CB RMS: 6.166 ppm Count: 49 Average Difference: -2.322 +/- 5.771 ppm DATA CS_STAT_INFO HN RMS: 0.509 ppm Count: 52 Average Difference: -0.106 +/- 0.502 ppm