For BMRB entry 25755: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.251 4.251 4.256 -0.005 RESID 2 (D): CA 59.484 59.484 55.445 4.039 RESID 2 (D): CB 39.412 39.412 39.499 -0.087 RESID 3 (K): HA 4.345 4.345 4.391 -0.046 RESID 3 (K): CA 57.556 57.556 55.982 1.574 RESID 3 (K): CB 32.593 32.593 33.160 -0.567 RESID 4 (C): N 117.049 117.049 118.514 -1.465 RESID 4 (C): HA 4.728 4.728 4.868 -0.140 RESID 4 (C): CA 57.415 57.415 57.052 0.363 RESID 4 (C): CB 41.843 41.843 29.617 12.226 RESID 4 (C): H 8.486 8.486 8.118 0.368 RESID 5 (K): N 118.790 118.790 120.852 -2.062 RESID 5 (K): HA 5.571 5.571 4.756 0.815 RESID 5 (K): CA 55.290 55.290 55.742 -0.452 RESID 5 (K): CB 34.606 34.606 34.600 0.006 RESID 5 (K): H 8.007 8.007 8.196 -0.189 RESID 6 (K): N 121.177 121.177 120.758 0.419 RESID 6 (K): HA 4.785 4.785 4.590 0.195 RESID 6 (K): CA 55.542 55.542 55.877 -0.335 RESID 6 (K): CB 36.902 36.902 35.424 1.478 RESID 6 (K): H 9.014 9.014 8.830 0.184 RESID 7 (V): N 127.629 127.629 124.502 3.127 RESID 7 (V): HA 4.026 4.026 3.998 0.028 RESID 7 (V): CA 63.988 63.988 63.157 0.831 RESID 7 (V): CB 33.107 33.107 32.056 1.051 RESID 7 (V): H 8.837 8.837 8.633 0.204 RESID 8 (Y): N 130.003 130.003 129.122 0.881 RESID 8 (Y): HA 4.459 4.459 4.714 -0.255 RESID 8 (Y): CA 55.720 55.720 55.431 0.289 RESID 8 (Y): CB 36.018 36.018 37.918 -1.900 RESID 8 (Y): H 9.251 9.251 8.221 1.030 RESID 9 (E): N 130.851 130.851 124.745 6.106 RESID 9 (E): HA 4.204 4.204 4.033 0.171 RESID 9 (E): CA 58.517 58.517 58.716 -0.199 RESID 9 (E): CB 29.391 29.391 29.414 -0.023 RESID 9 (E): H 9.072 9.072 8.404 0.668 RESID 10 (N): N 116.120 116.120 116.981 -0.861 RESID 10 (N): HA 4.438 4.438 4.575 -0.137 RESID 10 (N): CA 54.587 54.587 52.999 1.587 RESID 10 (N): CB 37.278 37.278 37.344 -0.066 RESID 10 (N): H 9.301 9.301 7.703 1.598 RESID 11 (Y): N 122.436 122.436 120.716 1.720 RESID 11 (Y): HA 4.194 4.194 4.651 -0.457 RESID 11 (Y): CA 57.612 57.612 55.490 2.122 RESID 11 (Y): CB 39.467 39.467 41.939 -2.472 RESID 11 (Y): H 7.550 7.550 7.579 -0.029 RESID 12 (P): HA 4.447 4.447 4.528 -0.081 RESID 12 (P): CA 62.498 62.498 62.530 -0.032 RESID 12 (P): CB 30.591 30.591 32.653 -2.062 RESID 13 (V): N 124.506 124.506 121.876 2.630 RESID 13 (V): HA 3.836 3.836 3.783 0.053 RESID 13 (V): CA 65.761 65.761 64.803 0.958 RESID 13 (V): CB 31.580 31.580 31.375 0.205 RESID 13 (V): H 8.169 8.169 8.480 -0.311 RESID 14 (S): N 116.625 116.625 117.208 -0.583 RESID 14 (S): HA 4.206 4.206 4.425 -0.219 RESID 14 (S): CA 61.194 61.194 61.859 -0.665 RESID 14 (S): CB 62.041 62.041 62.591 -0.550 RESID 14 (S): H 8.396 8.396 8.220 0.176 RESID 15 (K): N 120.843 120.843 122.124 -1.281 RESID 15 (K): HA 4.200 4.200 4.027 0.173 RESID 15 (K): CA 59.623 59.623 59.212 0.411 RESID 15 (K): CB 32.186 32.186 32.047 0.140 RESID 15 (K): H 7.791 7.791 7.776 0.015 RESID 16 (C): N 115.949 115.949 117.709 -1.760 RESID 16 (C): HA 4.893 4.893 4.696 0.197 RESID 16 (C): CA 56.570 56.570 61.303 -4.734 RESID 16 (C): CB 41.437 41.437 26.932 14.505 RESID 16 (C): H 7.870 7.870 7.483 0.387 RESID 17 (Q): N 117.241 117.241 117.268 -0.027 RESID 17 (Q): HA 4.274 4.274 4.091 0.183 RESID 17 (Q): CA 56.937 56.937 57.172 -0.235 RESID 17 (Q): CB 29.187 29.187 28.639 0.548 RESID 17 (Q): H 7.560 7.560 7.618 -0.058 RESID 18 (L): N 120.537 120.537 121.213 -0.676 RESID 18 (L): HA 4.440 4.440 4.147 0.293 RESID 18 (L): CA 55.448 55.448 55.378 0.070 RESID 18 (L): CB 41.837 41.837 41.108 0.729 RESID 18 (L): H 7.369 7.369 7.362 0.007 RESID 19 (R): N 121.697 121.697 123.237 -1.540 RESID 19 (R): HA 4.299 4.299 4.072 0.227 RESID 19 (R): CA 57.836 57.836 58.636 -0.800 RESID 19 (R): CB 30.392 30.392 30.359 0.033 RESID 19 (R): H 8.447 8.447 7.975 0.472 RESID 20 (I): N 116.439 116.439 116.848 -0.409 RESID 20 (I): HA 4.134 4.134 4.055 0.079 RESID 20 (I): CA 62.497 62.497 62.459 0.038 RESID 20 (I): CB 38.164 38.164 38.237 -0.073 RESID 20 (I): H 7.758 7.758 7.758 -0.000 RESID 21 (A): N 122.642 122.642 122.963 -0.321 RESID 21 (A): HA 4.382 4.382 4.584 -0.202 RESID 21 (A): CA 52.395 52.395 51.573 0.822 RESID 21 (A): CB 20.098 20.098 19.707 0.391 RESID 21 (A): H 7.727 7.727 7.219 0.508 RESID 22 (N): N 116.616 116.616 121.275 -4.659 RESID 22 (N): HA 4.791 4.791 5.017 -0.226 RESID 22 (N): CA 52.877 52.877 52.020 0.857 RESID 22 (N): CB 37.554 37.554 38.165 -0.611 RESID 22 (N): H 8.307 8.307 8.535 -0.228 RESID 23 (Q): N 124.357 124.357 123.644 0.713 RESID 23 (Q): HA 4.018 4.018 4.332 -0.314 RESID 23 (Q): CA 58.648 58.648 57.252 1.396 RESID 23 (Q): CB 29.399 29.399 28.182 1.217 RESID 23 (Q): H 8.542 8.542 8.325 0.217 RESID 24 (C): N 118.909 118.909 119.907 -0.998 RESID 24 (C): HA 4.284 4.284 3.958 0.326 RESID 24 (C): CA 58.406 58.406 62.938 -4.532 RESID 24 (C): CB 38.776 38.776 26.879 11.897 RESID 24 (C): H 8.352 8.352 8.433 -0.081 RESID 25 (N): N 118.182 118.182 119.061 -0.879 RESID 25 (N): HA 3.888 3.888 4.233 -0.345 RESID 25 (N): CA 57.672 57.672 56.568 1.104 RESID 25 (N): CB 39.773 39.773 37.370 2.403 RESID 25 (N): H 7.504 7.504 8.380 -0.876 RESID 26 (Y): N 117.354 117.354 119.305 -1.951 RESID 26 (Y): HA 3.965 3.965 4.228 -0.263 RESID 26 (Y): CA 62.162 62.162 60.596 1.566 RESID 26 (Y): CB 38.630 38.630 38.615 0.015 RESID 26 (Y): H 7.322 7.322 7.565 -0.243 RESID 27 (D): N 119.874 119.874 120.257 -0.383 RESID 27 (D): HA 4.655 4.655 4.346 0.309 RESID 27 (D): CB 40.590 40.590 40.787 -0.197 RESID 27 (D): H 9.218 9.218 8.152 1.066 RESID 28 (C): N 119.782 119.782 119.160 0.622 RESID 28 (C): HA 4.168 4.168 3.902 0.266 RESID 28 (C): CA 60.914 60.914 62.730 -1.816 RESID 28 (C): CB 36.945 36.945 26.197 10.748 RESID 28 (C): H 9.171 9.171 8.331 0.840 RESID 29 (K): N 119.663 119.663 118.922 0.741 RESID 29 (K): HA 4.137 4.137 4.019 0.118 RESID 29 (K): CA 59.781 59.781 59.134 0.647 RESID 29 (K): CB 32.413 32.413 31.901 0.512 RESID 29 (K): H 7.546 7.546 7.520 0.026 RESID 30 (L): N 119.987 119.987 120.958 -0.971 RESID 30 (L): HA 4.111 4.111 3.937 0.174 RESID 30 (L): CA 57.672 57.672 57.927 -0.255 RESID 30 (L): CB 42.379 42.379 42.251 0.128 RESID 30 (L): H 8.226 8.226 7.687 0.539 RESID 31 (D): N 116.853 116.853 116.097 0.756 RESID 31 (D): HA 4.546 4.546 4.602 -0.056 RESID 31 (D): CA 56.266 56.266 55.390 0.876 RESID 31 (D): CB 40.478 40.478 41.137 -0.659 RESID 31 (D): H 9.019 9.019 7.821 1.198 RESID 32 (K): N 112.075 112.075 118.378 -6.303 RESID 32 (K): HA 4.549 4.549 4.157 0.392 RESID 32 (K): CA 53.465 53.465 57.536 -4.071 RESID 32 (K): CB 31.865 31.865 32.593 -0.728 RESID 32 (K): H 6.639 6.639 8.194 -1.555 RESID 33 (H): N 112.955 112.955 114.577 -1.622 RESID 33 (H): HA 4.623 4.623 4.133 0.490 RESID 33 (H): CA 56.486 56.486 55.244 1.242 RESID 33 (H): CB 25.694 25.694 28.358 -2.664 RESID 33 (H): H 7.065 7.065 8.072 -1.007 RESID 34 (A): N 120.177 120.177 119.451 0.726 RESID 34 (A): HA 4.149 4.149 3.684 0.465 RESID 34 (A): CA 50.779 50.779 52.449 -1.669 RESID 34 (A): CB 19.118 19.118 19.633 -0.515 RESID 34 (A): H 7.716 7.716 7.090 0.626 RESID 35 (R): N 116.636 116.636 117.703 -1.067 RESID 35 (R): HA 4.206 4.206 4.016 0.190 RESID 35 (R): CA 58.076 58.076 59.497 -1.421 RESID 35 (R): CB 30.717 30.717 30.704 0.013 RESID 35 (R): H 8.295 8.295 8.018 0.277 RESID 36 (S): N 109.273 109.273 110.910 -1.637 RESID 36 (S): HA 4.646 4.646 4.434 0.212 RESID 36 (S): CA 57.703 57.703 58.151 -0.448 RESID 36 (S): CB 65.425 65.425 65.269 0.156 RESID 36 (S): H 8.026 8.026 7.962 0.064 RESID 37 (G): N 107.305 107.305 109.361 -2.056 RESID 37 (G): CA 47.152 47.152 44.821 2.331 RESID 37 (G): H 8.679 8.679 7.799 0.880 RESID 38 (E): N 119.065 119.065 122.137 -3.072 RESID 38 (E): HA 4.402 4.402 4.545 -0.143 RESID 38 (E): CA 55.773 55.773 54.760 1.013 RESID 38 (E): CB 32.822 32.822 34.943 -2.121 RESID 38 (E): H 8.351 8.351 8.817 -0.466 RESID 39 (C): N 121.636 121.636 118.354 3.282 RESID 39 (C): HA 5.987 5.987 5.446 0.541 RESID 39 (C): CA 56.728 56.728 57.580 -0.852 RESID 39 (C): CB 45.019 45.019 28.720 16.299 RESID 39 (C): H 8.839 8.839 8.237 0.602 RESID 40 (F): N 121.987 121.987 120.051 1.936 RESID 40 (F): HA 4.770 4.770 4.779 -0.009 RESID 40 (F): CA 56.969 56.969 56.553 0.416 RESID 40 (F): CB 43.760 43.760 42.850 0.910 RESID 40 (F): H 9.214 9.214 8.895 0.319 RESID 41 (Y): N 121.905 121.905 119.279 2.626 RESID 41 (Y): HA 4.960 4.960 4.708 0.252 RESID 41 (Y): CA 58.532 58.532 58.687 -0.154 RESID 41 (Y): CB 40.302 40.302 39.388 0.914 RESID 41 (Y): H 8.557 8.557 8.735 -0.178 RESID 42 (D): N 123.133 123.133 120.432 2.701 RESID 42 (D): HA 4.753 4.753 4.767 -0.014 RESID 42 (D): CA 52.426 52.426 52.043 0.383 RESID 42 (D): CB 41.620 41.620 42.492 -0.872 RESID 42 (D): H 8.603 8.603 8.364 0.239 RESID 43 (E): N 118.012 118.012 118.494 -0.482 RESID 43 (E): HA 4.209 4.209 4.101 0.108 RESID 43 (E): CA 58.865 58.865 59.376 -0.511 RESID 43 (E): CB 29.237 29.237 29.447 -0.210 RESID 43 (E): H 9.081 9.081 8.792 0.289 RESID 44 (K): N 120.047 120.047 116.738 3.309 RESID 44 (K): HA 4.444 4.444 4.336 0.108 RESID 44 (K): CA 55.661 55.661 55.551 0.110 RESID 44 (K): CB 32.039 32.039 31.725 0.314 RESID 44 (K): H 8.162 8.162 8.491 -0.329 RESID 45 (R): N 113.453 113.453 115.385 -1.932 RESID 45 (R): HA 3.663 3.663 4.071 -0.408 RESID 45 (R): CA 57.736 57.736 57.113 0.623 RESID 45 (R): CB 26.390 26.390 26.956 -0.566 RESID 45 (R): H 8.335 8.335 8.095 0.240 RESID 46 (N): N 118.207 118.207 117.628 0.579 RESID 46 (N): HA 4.982 4.982 5.021 -0.039 RESID 46 (N): CA 53.066 53.066 51.826 1.240 RESID 46 (N): CB 39.293 39.293 39.684 -0.391 RESID 46 (N): H 8.745 8.745 9.026 -0.281 RESID 47 (L): N 125.815 125.815 127.032 -1.217 RESID 47 (L): HA 4.279 4.279 4.053 0.226 RESID 47 (L): CA 55.290 55.290 54.939 0.351 RESID 47 (L): CB 43.306 43.306 41.599 1.706 RESID 47 (L): H 8.509 8.509 8.801 -0.292 RESID 48 (Q): N 120.834 120.834 122.527 -1.693 RESID 48 (Q): HA 4.736 4.736 4.652 0.084 RESID 48 (Q): CA 54.105 54.105 54.049 0.056 RESID 48 (Q): CB 32.866 32.866 33.617 -0.751 RESID 48 (Q): H 8.589 8.589 8.922 -0.333 RESID 49 (C): N 121.829 121.829 122.977 -1.148 RESID 49 (C): HA 4.858 4.858 4.598 0.260 RESID 49 (C): CA 54.955 54.955 58.522 -3.567 RESID 49 (C): CB 38.445 38.445 25.476 12.969 RESID 49 (C): H 9.247 9.247 8.976 0.271 RESID 50 (I): N 129.010 129.010 129.976 -0.966 RESID 50 (I): HA 4.386 4.386 4.393 -0.007 RESID 50 (I): CA 60.421 60.421 62.116 -1.695 RESID 50 (I): CB 38.404 38.404 38.772 -0.368 RESID 50 (I): H 8.787 8.787 7.917 0.870 RESID 51 (C): N 126.108 126.108 127.592 -1.484 RESID 51 (C): HA 5.337 5.337 4.620 0.717 RESID 51 (C): CA 51.818 51.818 58.562 -6.744 RESID 51 (C): CB 35.982 35.982 29.593 6.389 RESID 51 (C): H 8.556 8.556 9.303 -0.747 RESID 52 (D): N 122.342 122.342 120.455 1.887 RESID 52 (D): HA 5.513 5.513 4.840 0.673 RESID 52 (D): CA 52.583 52.583 53.875 -1.292 RESID 52 (D): CB 42.831 42.831 42.989 -0.158 RESID 52 (D): H 8.826 8.826 8.468 0.358 RESID 53 (Y): N 125.370 125.370 123.419 1.951 RESID 53 (Y): HA 4.258 4.258 4.629 -0.371 RESID 53 (Y): CA 59.665 59.665 58.882 0.783 RESID 53 (Y): CB 38.783 38.783 39.305 -0.522 RESID 53 (Y): H 9.734 9.734 8.732 1.002 RESID 54 (C): N 120.418 120.418 121.168 -0.750 RESID 54 (C): HA 4.494 4.494 4.441 0.053 RESID 54 (C): CA 55.143 55.143 59.813 -4.670 RESID 54 (C): CB 44.382 44.382 29.037 15.345 RESID 54 (C): H 9.478 9.478 8.975 0.503 RESID 55 (E): N 121.097 121.097 120.154 0.943 RESID 55 (E): HA 4.312 4.312 4.686 -0.374 RESID 55 (E): CA 56.010 56.010 55.960 0.050 RESID 55 (E): CB 31.014 31.014 31.149 -0.135 RESID 55 (E): H 8.423 8.423 8.011 0.412 N HA C CA CB H RESID 3 (K): ----- -0.046 ----- 1.574 -0.567 ----- RESID 4 (C): -1.465 -0.140 ----- 0.363 12.226 0.368 RESID 5 (K): -2.062 0.815 ----- -0.452 0.006 -0.189 RESID 6 (K): 0.419 0.195 ----- -0.335 1.478 0.184 RESID 7 (V): 3.127 0.028 ----- 0.831 1.051 0.204 RESID 8 (Y): 0.881 -0.255 ----- 0.289 -1.900 1.030 RESID 9 (E): 6.106 0.171 ----- -0.199 -0.023 0.668 RESID 10 (N): -0.861 -0.137 ----- 1.587 -0.066 1.598 RESID 11 (Y): 1.720 -0.457 ----- 2.122 -2.472 -0.029 RESID 12 (P): ----- -0.081 ----- -0.032 -2.062 ----- RESID 13 (V): 2.630 0.053 ----- 0.958 0.205 -0.311 RESID 14 (S): -0.583 -0.219 ----- -0.665 -0.550 0.176 RESID 15 (K): -1.281 0.173 ----- 0.411 0.140 0.015 RESID 16 (C): -1.760 0.197 ----- -4.734 14.505 0.387 RESID 17 (Q): -0.027 0.183 ----- -0.235 0.548 -0.058 RESID 18 (L): -0.676 0.293 ----- 0.070 0.729 0.007 RESID 19 (R): -1.540 0.227 ----- -0.800 0.033 0.472 RESID 20 (I): -0.409 0.079 ----- 0.038 -0.073 -0.000 RESID 21 (A): -0.321 -0.202 ----- 0.822 0.391 0.508 RESID 22 (N): -4.659 -0.226 ----- 0.857 -0.611 -0.228 RESID 23 (Q): 0.713 -0.314 ----- 1.396 1.217 0.217 RESID 24 (C): -0.998 0.326 ----- -4.532 11.897 -0.081 RESID 25 (N): -0.879 -0.345 ----- 1.104 2.403 -0.876 RESID 26 (Y): -1.951 -0.263 ----- 1.566 0.015 -0.243 RESID 27 (D): -0.383 0.309 ----- ----- -0.197 1.066 RESID 28 (C): 0.622 0.266 ----- -1.816 10.748 0.840 RESID 29 (K): 0.741 0.118 ----- 0.647 0.512 0.026 RESID 30 (L): -0.971 0.174 ----- -0.255 0.128 0.539 RESID 31 (D): 0.756 -0.056 ----- 0.876 -0.659 1.198 RESID 32 (K): -6.303 0.392 ----- -4.071 -0.728 -1.555 RESID 33 (H): -1.622 0.490 ----- 1.242 -2.664 -1.007 RESID 34 (A): 0.726 0.465 ----- -1.669 -0.515 0.626 RESID 35 (R): -1.067 0.190 ----- -1.421 0.013 0.277 RESID 36 (S): -1.637 0.212 ----- -0.448 0.156 0.064 RESID 37 (G): -2.056 ----- ----- 2.331 ----- 0.880 RESID 38 (E): -3.072 -0.143 ----- 1.013 -2.121 -0.466 RESID 39 (C): 3.282 0.541 ----- -0.852 16.299 0.602 RESID 40 (F): 1.936 -0.009 ----- 0.416 0.910 0.319 RESID 41 (Y): 2.626 0.252 ----- -0.154 0.914 -0.178 RESID 42 (D): 2.701 -0.014 ----- 0.383 -0.872 0.239 RESID 43 (E): -0.482 0.108 ----- -0.511 -0.210 0.289 RESID 44 (K): 3.309 0.108 ----- 0.110 0.314 -0.329 RESID 45 (R): -1.932 -0.408 ----- 0.623 -0.566 0.240 RESID 46 (N): 0.579 -0.039 ----- 1.240 -0.391 -0.281 RESID 47 (L): -1.217 0.226 ----- 0.351 1.706 -0.292 RESID 48 (Q): -1.693 0.084 ----- 0.056 -0.751 -0.333 RESID 49 (C): -1.148 0.260 ----- -3.567 12.969 0.271 RESID 50 (I): -0.966 -0.007 ----- -1.695 -0.368 0.870 RESID 51 (C): -1.484 0.717 ----- -6.744 6.389 -0.747 RESID 52 (D): 1.887 0.673 ----- -1.292 -0.158 0.358 RESID 53 (Y): 1.951 -0.371 ----- 0.783 -0.522 1.002 RESID 54 (C): -0.750 0.053 ----- -4.670 15.345 0.503 RESID 55 (E): 0.943 -0.374 ----- 0.050 -0.135 0.412 DATA CS_STAT_INFO N RMS: 2.103 ppm Count: 51 Average Difference: 0.169 +/- 2.117 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 55 Average Difference: -0.106 +/- 0.323 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.952 ppm Count: 53 Average Difference: 0.245 +/- 1.955 ppm DATA CS_STAT_INFO CB RMS: 5.091 ppm Count: 53 Average Difference: -1.773 +/- 4.818 ppm DATA CS_STAT_INFO HN RMS: 0.602 ppm Count: 51 Average Difference: -0.181 +/- 0.580 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.251 4.251 4.292 -0.041 RESID 2 (D): CA 59.484 59.484 54.313 5.171 RESID 2 (D): CB 39.412 39.412 40.327 -0.915 RESID 3 (K): HA 4.345 4.345 4.104 0.241 RESID 3 (K): CA 57.556 57.556 57.520 0.036 RESID 3 (K): CB 32.593 32.593 33.009 -0.416 RESID 4 (C): N 117.049 117.049 117.561 -0.512 RESID 4 (C): HA 4.728 4.728 4.861 -0.133 RESID 4 (C): CA 57.415 57.415 56.002 1.413 RESID 4 (C): CB 41.843 41.843 29.423 12.420 RESID 4 (C): H 8.486 8.486 7.982 0.504 RESID 5 (K): N 118.790 118.790 120.889 -2.099 RESID 5 (K): HA 5.571 5.571 4.836 0.735 RESID 5 (K): CA 55.290 55.290 55.749 -0.459 RESID 5 (K): CB 34.606 34.606 34.719 -0.113 RESID 5 (K): H 8.007 8.007 8.228 -0.221 RESID 6 (K): N 121.177 121.177 120.501 0.676 RESID 6 (K): HA 4.785 4.785 4.558 0.227 RESID 6 (K): CA 55.542 55.542 55.819 -0.277 RESID 6 (K): CB 36.902 36.902 35.426 1.476 RESID 6 (K): H 9.014 9.014 8.831 0.183 RESID 7 (V): N 127.629 127.629 124.785 2.844 RESID 7 (V): HA 4.026 4.026 4.152 -0.126 RESID 7 (V): CA 63.988 63.988 61.546 2.442 RESID 7 (V): CB 33.107 33.107 32.634 0.473 RESID 7 (V): H 8.837 8.837 8.572 0.265 RESID 8 (Y): N 130.003 130.003 129.757 0.246 RESID 8 (Y): HA 4.459 4.459 4.751 -0.292 RESID 8 (Y): CA 55.720 55.720 56.031 -0.311 RESID 8 (Y): CB 36.018 36.018 38.599 -2.581 RESID 8 (Y): H 9.251 9.251 8.281 0.970 RESID 9 (E): N 130.851 130.851 125.819 5.032 RESID 9 (E): HA 4.204 4.204 4.163 0.041 RESID 9 (E): CA 58.517 58.517 58.072 0.445 RESID 9 (E): CB 29.391 29.391 29.492 -0.101 RESID 9 (E): H 9.072 9.072 8.577 0.495 RESID 10 (N): N 116.120 116.120 116.866 -0.746 RESID 10 (N): HA 4.438 4.438 4.665 -0.227 RESID 10 (N): CA 54.587 54.587 53.034 1.553 RESID 10 (N): CB 37.278 37.278 37.874 -0.596 RESID 10 (N): H 9.301 9.301 7.663 1.638 RESID 11 (Y): N 122.436 122.436 120.559 1.877 RESID 11 (Y): HA 4.194 4.194 4.712 -0.518 RESID 11 (Y): CA 57.612 57.612 55.406 2.206 RESID 11 (Y): CB 39.467 39.467 41.747 -2.280 RESID 11 (Y): H 7.550 7.550 7.329 0.221 RESID 12 (P): HA 4.447 4.447 4.576 -0.129 RESID 12 (P): CA 62.498 62.498 62.707 -0.209 RESID 12 (P): CB 30.591 30.591 32.725 -2.134 RESID 13 (V): N 124.506 124.506 122.398 2.108 RESID 13 (V): HA 3.836 3.836 3.758 0.078 RESID 13 (V): CA 65.761 65.761 65.081 0.680 RESID 13 (V): CB 31.580 31.580 31.624 -0.044 RESID 13 (V): H 8.169 8.169 8.425 -0.256 RESID 14 (S): N 116.625 116.625 116.792 -0.167 RESID 14 (S): HA 4.206 4.206 4.390 -0.184 RESID 14 (S): CA 61.194 61.194 61.705 -0.511 RESID 14 (S): CB 62.041 62.041 62.479 -0.438 RESID 14 (S): H 8.396 8.396 8.303 0.093 RESID 15 (K): N 120.843 120.843 122.311 -1.468 RESID 15 (K): HA 4.200 4.200 4.018 0.182 RESID 15 (K): CA 59.623 59.623 59.322 0.301 RESID 15 (K): CB 32.186 32.186 32.085 0.101 RESID 15 (K): H 7.791 7.791 7.682 0.109 RESID 16 (C): N 115.949 115.949 117.475 -1.526 RESID 16 (C): HA 4.893 4.893 4.475 0.418 RESID 16 (C): CA 56.570 56.570 61.278 -4.707 RESID 16 (C): CB 41.437 41.437 26.725 14.712 RESID 16 (C): H 7.870 7.870 7.520 0.350 RESID 17 (Q): N 117.241 117.241 117.320 -0.079 RESID 17 (Q): HA 4.274 4.274 4.082 0.192 RESID 17 (Q): CA 56.937 56.937 57.201 -0.264 RESID 17 (Q): CB 29.187 29.187 28.649 0.538 RESID 17 (Q): H 7.560 7.560 7.691 -0.131 RESID 18 (L): N 120.537 120.537 121.603 -1.066 RESID 18 (L): HA 4.440 4.440 4.150 0.290 RESID 18 (L): CA 55.448 55.448 55.167 0.281 RESID 18 (L): CB 41.837 41.837 41.060 0.777 RESID 18 (L): H 7.369 7.369 7.444 -0.075 RESID 19 (R): N 121.697 121.697 123.480 -1.783 RESID 19 (R): HA 4.299 4.299 4.046 0.253 RESID 19 (R): CA 57.836 57.836 58.397 -0.561 RESID 19 (R): CB 30.392 30.392 30.039 0.353 RESID 19 (R): H 8.447 8.447 8.046 0.401 RESID 20 (I): N 116.439 116.439 116.340 0.099 RESID 20 (I): HA 4.134 4.134 4.073 0.061 RESID 20 (I): CA 62.497 62.497 62.320 0.177 RESID 20 (I): CB 38.164 38.164 38.171 -0.007 RESID 20 (I): H 7.758 7.758 7.748 0.010 RESID 21 (A): N 122.642 122.642 122.877 -0.235 RESID 21 (A): HA 4.382 4.382 4.587 -0.205 RESID 21 (A): CA 52.395 52.395 51.663 0.732 RESID 21 (A): CB 20.098 20.098 19.799 0.299 RESID 21 (A): H 7.727 7.727 7.328 0.399 RESID 22 (N): N 116.616 116.616 121.943 -5.327 RESID 22 (N): HA 4.791 4.791 4.900 -0.109 RESID 22 (N): CA 52.877 52.877 52.355 0.522 RESID 22 (N): CB 37.554 37.554 38.026 -0.472 RESID 22 (N): H 8.307 8.307 8.552 -0.245 RESID 23 (Q): N 124.357 124.357 123.243 1.114 RESID 23 (Q): HA 4.018 4.018 4.328 -0.310 RESID 23 (Q): CA 58.648 58.648 57.883 0.765 RESID 23 (Q): CB 29.399 29.399 28.804 0.595 RESID 23 (Q): H 8.542 8.542 8.209 0.333 RESID 24 (C): N 118.909 118.909 119.414 -0.505 RESID 24 (C): HA 4.284 4.284 3.985 0.299 RESID 24 (C): CA 58.406 58.406 62.581 -4.175 RESID 24 (C): CB 38.776 38.776 26.816 11.960 RESID 24 (C): H 8.352 8.352 8.566 -0.214 RESID 25 (N): N 118.182 118.182 119.844 -1.662 RESID 25 (N): HA 3.888 3.888 4.226 -0.338 RESID 25 (N): CA 57.672 57.672 56.696 0.976 RESID 25 (N): CB 39.773 39.773 37.148 2.625 RESID 25 (N): H 7.504 7.504 8.460 -0.956 RESID 26 (Y): N 117.354 117.354 120.246 -2.892 RESID 26 (Y): HA 3.965 3.965 4.166 -0.201 RESID 26 (Y): CA 62.162 62.162 61.530 0.632 RESID 26 (Y): CB 38.630 38.630 38.704 -0.074 RESID 26 (Y): H 7.322 7.322 7.544 -0.222 RESID 27 (D): N 119.874 119.874 120.091 -0.217 RESID 27 (D): HA 4.655 4.655 4.358 0.297 RESID 27 (D): CB 40.590 40.590 40.810 -0.220 RESID 27 (D): H 9.218 9.218 8.145 1.073 RESID 28 (C): N 119.782 119.782 119.065 0.717 RESID 28 (C): HA 4.168 4.168 3.881 0.287 RESID 28 (C): CA 60.914 60.914 62.673 -1.759 RESID 28 (C): CB 36.945 36.945 26.163 10.782 RESID 28 (C): H 9.171 9.171 8.364 0.807 RESID 29 (K): N 119.663 119.663 118.390 1.273 RESID 29 (K): HA 4.137 4.137 3.869 0.268 RESID 29 (K): CA 59.781 59.781 58.966 0.815 RESID 29 (K): CB 32.413 32.413 31.695 0.718 RESID 29 (K): H 7.546 7.546 7.426 0.120 RESID 30 (L): N 119.987 119.987 120.986 -0.999 RESID 30 (L): HA 4.111 4.111 3.952 0.159 RESID 30 (L): CA 57.672 57.672 57.871 -0.199 RESID 30 (L): CB 42.379 42.379 41.421 0.958 RESID 30 (L): H 8.226 8.226 7.560 0.666 RESID 31 (D): N 116.853 116.853 117.230 -0.377 RESID 31 (D): HA 4.546 4.546 4.638 -0.092 RESID 31 (D): CA 56.266 56.266 55.644 0.622 RESID 31 (D): CB 40.478 40.478 41.735 -1.257 RESID 31 (D): H 9.019 9.019 7.827 1.192 RESID 32 (K): N 112.075 112.075 118.637 -6.562 RESID 32 (K): HA 4.549 4.549 4.177 0.372 RESID 32 (K): CA 53.465 53.465 57.869 -4.404 RESID 32 (K): CB 31.865 31.865 32.590 -0.725 RESID 32 (K): H 6.639 6.639 8.351 -1.712 RESID 33 (H): N 112.955 112.955 114.338 -1.383 RESID 33 (H): HA 4.623 4.623 4.205 0.418 RESID 33 (H): CA 56.486 56.486 55.928 0.558 RESID 33 (H): CB 25.694 25.694 27.820 -2.126 RESID 33 (H): H 7.065 7.065 8.051 -0.986 RESID 34 (A): N 120.177 120.177 118.771 1.406 RESID 34 (A): HA 4.149 4.149 3.716 0.433 RESID 34 (A): CA 50.779 50.779 52.379 -1.600 RESID 34 (A): CB 19.118 19.118 19.582 -0.464 RESID 34 (A): H 7.716 7.716 7.099 0.617 RESID 35 (R): N 116.636 116.636 117.030 -0.394 RESID 35 (R): HA 4.206 4.206 4.104 0.102 RESID 35 (R): CA 58.076 58.076 58.232 -0.156 RESID 35 (R): CB 30.717 30.717 29.923 0.794 RESID 35 (R): H 8.295 8.295 8.004 0.291 RESID 36 (S): N 109.273 109.273 111.724 -2.451 RESID 36 (S): HA 4.646 4.646 4.407 0.239 RESID 36 (S): CA 57.703 57.703 57.789 -0.086 RESID 36 (S): CB 65.425 65.425 64.757 0.668 RESID 36 (S): H 8.026 8.026 7.924 0.102 RESID 37 (G): N 107.305 107.305 110.821 -3.516 RESID 37 (G): CA 47.152 47.152 44.807 2.345 RESID 37 (G): H 8.679 8.679 7.783 0.896 RESID 38 (E): N 119.065 119.065 122.097 -3.032 RESID 38 (E): HA 4.402 4.402 4.556 -0.154 RESID 38 (E): CA 55.773 55.773 54.743 1.030 RESID 38 (E): CB 32.822 32.822 34.968 -2.146 RESID 38 (E): H 8.351 8.351 8.879 -0.528 RESID 39 (C): N 121.636 121.636 118.555 3.081 RESID 39 (C): HA 5.987 5.987 5.316 0.671 RESID 39 (C): CA 56.728 56.728 57.773 -1.045 RESID 39 (C): CB 45.019 45.019 28.396 16.623 RESID 39 (C): H 8.839 8.839 8.313 0.526 RESID 40 (F): N 121.987 121.987 120.395 1.592 RESID 40 (F): HA 4.770 4.770 4.790 -0.020 RESID 40 (F): CA 56.969 56.969 56.560 0.409 RESID 40 (F): CB 43.760 43.760 43.019 0.741 RESID 40 (F): H 9.214 9.214 8.812 0.402 RESID 41 (Y): N 121.905 121.905 119.025 2.880 RESID 41 (Y): HA 4.960 4.960 4.633 0.327 RESID 41 (Y): CA 58.532 58.532 59.019 -0.487 RESID 41 (Y): CB 40.302 40.302 39.262 1.040 RESID 41 (Y): H 8.557 8.557 8.671 -0.114 RESID 42 (D): N 123.133 123.133 121.157 1.976 RESID 42 (D): HA 4.753 4.753 4.835 -0.082 RESID 42 (D): CA 52.426 52.426 53.038 -0.612 RESID 42 (D): CB 41.620 41.620 42.638 -1.018 RESID 42 (D): H 8.603 8.603 7.984 0.619 RESID 43 (E): N 118.012 118.012 119.715 -1.703 RESID 43 (E): HA 4.209 4.209 4.130 0.079 RESID 43 (E): CA 58.865 58.865 58.791 0.074 RESID 43 (E): CB 29.237 29.237 29.588 -0.351 RESID 43 (E): H 9.081 9.081 8.641 0.440 RESID 44 (K): N 120.047 120.047 117.405 2.642 RESID 44 (K): HA 4.444 4.444 4.436 0.008 RESID 44 (K): CA 55.661 55.661 55.432 0.229 RESID 44 (K): CB 32.039 32.039 32.742 -0.703 RESID 44 (K): H 8.162 8.162 7.772 0.390 RESID 45 (R): N 113.453 113.453 115.674 -2.221 RESID 45 (R): HA 3.663 3.663 4.052 -0.389 RESID 45 (R): CA 57.736 57.736 56.858 0.879 RESID 45 (R): CB 26.390 26.390 27.485 -1.095 RESID 45 (R): H 8.335 8.335 7.729 0.606 RESID 46 (N): N 118.207 118.207 116.572 1.635 RESID 46 (N): HA 4.982 4.982 4.932 0.050 RESID 46 (N): CA 53.066 53.066 52.309 0.757 RESID 46 (N): CB 39.293 39.293 38.764 0.529 RESID 46 (N): H 8.745 8.745 8.245 0.500 RESID 47 (L): N 125.815 125.815 126.735 -0.920 RESID 47 (L): HA 4.279 4.279 4.017 0.262 RESID 47 (L): CA 55.290 55.290 54.956 0.334 RESID 47 (L): CB 43.306 43.306 41.368 1.938 RESID 47 (L): H 8.509 8.509 8.796 -0.287 RESID 48 (Q): N 120.834 120.834 122.294 -1.460 RESID 48 (Q): HA 4.736 4.736 4.683 0.053 RESID 48 (Q): CA 54.105 54.105 54.015 0.090 RESID 48 (Q): CB 32.866 32.866 33.471 -0.605 RESID 48 (Q): H 8.589 8.589 8.903 -0.314 RESID 49 (C): N 121.829 121.829 122.833 -1.004 RESID 49 (C): HA 4.858 4.858 4.563 0.295 RESID 49 (C): CA 54.955 54.955 59.195 -4.240 RESID 49 (C): CB 38.445 38.445 25.678 12.767 RESID 49 (C): H 9.247 9.247 8.853 0.394 RESID 50 (I): N 129.010 129.010 130.345 -1.335 RESID 50 (I): HA 4.386 4.386 4.514 -0.128 RESID 50 (I): CA 60.421 60.421 61.663 -1.242 RESID 50 (I): CB 38.404 38.404 39.338 -0.934 RESID 50 (I): H 8.787 8.787 8.353 0.434 RESID 51 (C): N 126.108 126.108 127.275 -1.167 RESID 51 (C): HA 5.337 5.337 4.698 0.639 RESID 51 (C): CA 51.818 51.818 58.711 -6.893 RESID 51 (C): CB 35.982 35.982 30.012 5.970 RESID 51 (C): H 8.556 8.556 9.080 -0.524 RESID 52 (D): N 122.342 122.342 120.457 1.885 RESID 52 (D): HA 5.513 5.513 4.762 0.751 RESID 52 (D): CA 52.583 52.583 53.319 -0.736 RESID 52 (D): CB 42.831 42.831 42.296 0.535 RESID 52 (D): H 8.826 8.826 8.581 0.245 RESID 53 (Y): N 125.370 125.370 123.643 1.727 RESID 53 (Y): HA 4.258 4.258 4.624 -0.366 RESID 53 (Y): CA 59.665 59.665 58.894 0.771 RESID 53 (Y): CB 38.783 38.783 39.618 -0.835 RESID 53 (Y): H 9.734 9.734 8.676 1.058 RESID 54 (C): N 120.418 120.418 121.661 -1.243 RESID 54 (C): HA 4.494 4.494 4.503 -0.009 RESID 54 (C): CA 55.143 55.143 59.679 -4.536 RESID 54 (C): CB 44.382 44.382 28.763 15.619 RESID 54 (C): H 9.478 9.478 8.961 0.517 RESID 55 (E): N 121.097 121.097 118.420 2.677 RESID 55 (E): HA 4.312 4.312 4.663 -0.351 RESID 55 (E): CA 56.010 56.010 56.136 -0.126 RESID 55 (E): CB 31.014 31.014 32.511 -1.497 RESID 55 (E): H 8.423 8.423 8.079 0.344 N HA C CA CB H RESID 3 (K): ----- 0.241 ----- 0.036 -0.416 ----- RESID 4 (C): -0.512 -0.133 ----- 1.413 12.420 0.504 RESID 5 (K): -2.099 0.735 ----- -0.459 -0.113 -0.221 RESID 6 (K): 0.676 0.227 ----- -0.277 1.476 0.183 RESID 7 (V): 2.844 -0.126 ----- 2.442 0.473 0.265 RESID 8 (Y): 0.246 -0.292 ----- -0.311 -2.581 0.970 RESID 9 (E): 5.032 0.041 ----- 0.445 -0.101 0.495 RESID 10 (N): -0.746 -0.227 ----- 1.553 -0.596 1.638 RESID 11 (Y): 1.877 -0.518 ----- 2.206 -2.280 0.221 RESID 12 (P): ----- -0.129 ----- -0.209 -2.134 ----- RESID 13 (V): 2.108 0.078 ----- 0.680 -0.044 -0.256 RESID 14 (S): -0.167 -0.184 ----- -0.511 -0.438 0.093 RESID 15 (K): -1.468 0.182 ----- 0.301 0.101 0.109 RESID 16 (C): -1.526 0.418 ----- -4.707 14.712 0.350 RESID 17 (Q): -0.079 0.192 ----- -0.264 0.538 -0.131 RESID 18 (L): -1.066 0.290 ----- 0.281 0.777 -0.075 RESID 19 (R): -1.783 0.253 ----- -0.561 0.353 0.401 RESID 20 (I): 0.099 0.061 ----- 0.177 -0.007 0.010 RESID 21 (A): -0.235 -0.205 ----- 0.732 0.299 0.399 RESID 22 (N): -5.327 -0.109 ----- 0.522 -0.472 -0.245 RESID 23 (Q): 1.114 -0.310 ----- 0.765 0.595 0.333 RESID 24 (C): -0.505 0.299 ----- -4.175 11.960 -0.214 RESID 25 (N): -1.662 -0.338 ----- 0.976 2.625 -0.956 RESID 26 (Y): -2.892 -0.201 ----- 0.632 -0.074 -0.222 RESID 27 (D): -0.217 0.297 ----- ----- -0.220 1.073 RESID 28 (C): 0.717 0.287 ----- -1.759 10.782 0.807 RESID 29 (K): 1.273 0.268 ----- 0.815 0.718 0.120 RESID 30 (L): -0.999 0.159 ----- -0.199 0.958 0.666 RESID 31 (D): -0.377 -0.092 ----- 0.622 -1.257 1.192 RESID 32 (K): -6.562 0.372 ----- -4.404 -0.725 -1.712 RESID 33 (H): -1.383 0.418 ----- 0.558 -2.126 -0.986 RESID 34 (A): 1.406 0.433 ----- -1.600 -0.464 0.617 RESID 35 (R): -0.394 0.102 ----- -0.156 0.794 0.291 RESID 36 (S): -2.451 0.239 ----- -0.086 0.668 0.102 RESID 37 (G): -3.516 ----- ----- 2.345 ----- 0.896 RESID 38 (E): -3.032 -0.154 ----- 1.030 -2.146 -0.528 RESID 39 (C): 3.081 0.671 ----- -1.045 16.623 0.526 RESID 40 (F): 1.592 -0.020 ----- 0.409 0.741 0.402 RESID 41 (Y): 2.880 0.327 ----- -0.487 1.040 -0.114 RESID 42 (D): 1.976 -0.082 ----- -0.612 -1.018 0.619 RESID 43 (E): -1.703 0.079 ----- 0.074 -0.351 0.440 RESID 44 (K): 2.642 0.008 ----- 0.229 -0.703 0.390 RESID 45 (R): -2.221 -0.389 ----- 0.879 -1.095 0.606 RESID 46 (N): 1.635 0.050 ----- 0.757 0.529 0.500 RESID 47 (L): -0.920 0.262 ----- 0.334 1.938 -0.287 RESID 48 (Q): -1.460 0.053 ----- 0.090 -0.605 -0.314 RESID 49 (C): -1.004 0.295 ----- -4.240 12.767 0.394 RESID 50 (I): -1.335 -0.128 ----- -1.242 -0.934 0.434 RESID 51 (C): -1.167 0.639 ----- -6.893 5.970 -0.524 RESID 52 (D): 1.885 0.751 ----- -0.736 0.535 0.245 RESID 53 (Y): 1.727 -0.366 ----- 0.771 -0.835 1.058 RESID 54 (C): -1.243 -0.009 ----- -4.536 15.619 0.517 RESID 55 (E): 2.677 -0.351 ----- -0.126 -1.497 0.344 DATA CS_STAT_INFO N RMS: 2.165 ppm Count: 51 Average Difference: 0.246 +/- 2.173 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 55 Average Difference: -0.106 +/- 0.329 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.997 ppm Count: 53 Average Difference: 0.233 +/- 2.003 ppm DATA CS_STAT_INFO CB RMS: 5.149 ppm Count: 53 Average Difference: -1.733 +/- 4.894 ppm DATA CS_STAT_INFO HN RMS: 0.616 ppm Count: 51 Average Difference: -0.224 +/- 0.580 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.251 4.251 4.936 -0.685 RESID 2 (D): CA 59.484 59.484 54.150 5.334 RESID 2 (D): CB 39.412 39.412 40.725 -1.313 RESID 3 (K): HA 4.345 4.345 4.398 -0.053 RESID 3 (K): CA 57.556 57.556 56.227 1.329 RESID 3 (K): CB 32.593 32.593 32.740 -0.147 RESID 4 (C): N 117.049 117.049 120.403 -3.354 RESID 4 (C): HA 4.728 4.728 4.828 -0.100 RESID 4 (C): CA 57.415 57.415 57.790 -0.375 RESID 4 (C): CB 41.843 41.843 29.208 12.635 RESID 4 (C): H 8.486 8.486 8.283 0.203 RESID 5 (K): N 118.790 118.790 120.983 -2.193 RESID 5 (K): HA 5.571 5.571 4.879 0.692 RESID 5 (K): CA 55.290 55.290 55.537 -0.247 RESID 5 (K): CB 34.606 34.606 35.223 -0.617 RESID 5 (K): H 8.007 8.007 8.331 -0.324 RESID 6 (K): N 121.177 121.177 120.830 0.347 RESID 6 (K): HA 4.785 4.785 4.586 0.199 RESID 6 (K): CA 55.542 55.542 55.802 -0.260 RESID 6 (K): CB 36.902 36.902 35.426 1.476 RESID 6 (K): H 9.014 9.014 8.813 0.201 RESID 7 (V): N 127.629 127.629 125.101 2.528 RESID 7 (V): HA 4.026 4.026 4.034 -0.008 RESID 7 (V): CA 63.988 63.988 63.597 0.391 RESID 7 (V): CB 33.107 33.107 32.215 0.892 RESID 7 (V): H 8.837 8.837 8.638 0.199 RESID 8 (Y): N 130.003 130.003 129.316 0.687 RESID 8 (Y): HA 4.459 4.459 4.723 -0.264 RESID 8 (Y): CA 55.720 55.720 55.420 0.300 RESID 8 (Y): CB 36.018 36.018 37.438 -1.419 RESID 8 (Y): H 9.251 9.251 8.344 0.907 RESID 9 (E): N 130.851 130.851 124.031 6.820 RESID 9 (E): HA 4.204 4.204 3.979 0.225 RESID 9 (E): CA 58.517 58.517 59.023 -0.506 RESID 9 (E): CB 29.391 29.391 29.516 -0.125 RESID 9 (E): H 9.072 9.072 8.457 0.615 RESID 10 (N): N 116.120 116.120 117.745 -1.625 RESID 10 (N): HA 4.438 4.438 4.577 -0.139 RESID 10 (N): CA 54.587 54.587 52.849 1.738 RESID 10 (N): CB 37.278 37.278 37.295 -0.017 RESID 10 (N): H 9.301 9.301 7.886 1.415 RESID 11 (Y): N 122.436 122.436 121.159 1.277 RESID 11 (Y): HA 4.194 4.194 4.608 -0.414 RESID 11 (Y): CA 57.612 57.612 55.472 2.140 RESID 11 (Y): CB 39.467 39.467 41.736 -2.269 RESID 11 (Y): H 7.550 7.550 7.644 -0.094 RESID 12 (P): HA 4.447 4.447 4.515 -0.068 RESID 12 (P): CA 62.498 62.498 62.539 -0.041 RESID 12 (P): CB 30.591 30.591 32.496 -1.905 RESID 13 (V): N 124.506 124.506 122.786 1.720 RESID 13 (V): HA 3.836 3.836 3.729 0.107 RESID 13 (V): CA 65.761 65.761 64.852 0.909 RESID 13 (V): CB 31.580 31.580 31.312 0.268 RESID 13 (V): H 8.169 8.169 8.483 -0.314 RESID 14 (S): N 116.625 116.625 117.017 -0.392 RESID 14 (S): HA 4.206 4.206 4.380 -0.174 RESID 14 (S): CA 61.194 61.194 62.298 -1.105 RESID 14 (S): CB 62.041 62.041 62.712 -0.671 RESID 14 (S): H 8.396 8.396 8.235 0.161 RESID 15 (K): N 120.843 120.843 121.620 -0.777 RESID 15 (K): HA 4.200 4.200 4.013 0.187 RESID 15 (K): CA 59.623 59.623 59.106 0.517 RESID 15 (K): CB 32.186 32.186 32.024 0.162 RESID 15 (K): H 7.791 7.791 7.671 0.120 RESID 16 (C): N 115.949 115.949 117.860 -1.911 RESID 16 (C): HA 4.893 4.893 4.475 0.418 RESID 16 (C): CA 56.570 56.570 61.468 -4.898 RESID 16 (C): CB 41.437 41.437 26.655 14.782 RESID 16 (C): H 7.870 7.870 7.509 0.361 RESID 17 (Q): N 117.241 117.241 117.525 -0.284 RESID 17 (Q): HA 4.274 4.274 4.055 0.219 RESID 17 (Q): CA 56.937 56.937 57.543 -0.606 RESID 17 (Q): CB 29.187 29.187 28.629 0.558 RESID 17 (Q): H 7.560 7.560 7.703 -0.143 RESID 18 (L): N 120.537 120.537 121.512 -0.975 RESID 18 (L): HA 4.440 4.440 4.124 0.316 RESID 18 (L): CA 55.448 55.448 54.961 0.487 RESID 18 (L): CB 41.837 41.837 40.889 0.949 RESID 18 (L): H 7.369 7.369 7.348 0.021 RESID 19 (R): N 121.697 121.697 120.973 0.724 RESID 19 (R): HA 4.299 4.299 3.967 0.332 RESID 19 (R): CA 57.836 57.836 58.603 -0.767 RESID 19 (R): CB 30.392 30.392 29.925 0.467 RESID 19 (R): H 8.447 8.447 7.940 0.507 RESID 20 (I): N 116.439 116.439 118.972 -2.533 RESID 20 (I): HA 4.134 4.134 4.044 0.090 RESID 20 (I): CA 62.497 62.497 62.182 0.315 RESID 20 (I): CB 38.164 38.164 37.196 0.968 RESID 20 (I): H 7.758 7.758 7.886 -0.128 RESID 21 (A): N 122.642 122.642 123.218 -0.576 RESID 21 (A): HA 4.382 4.382 4.483 -0.101 RESID 21 (A): CA 52.395 52.395 50.860 1.535 RESID 21 (A): CB 20.098 20.098 17.920 2.178 RESID 21 (A): H 7.727 7.727 7.870 -0.143 RESID 22 (N): N 116.616 116.616 120.851 -4.235 RESID 22 (N): HA 4.791 4.791 4.791 -0.000 RESID 22 (N): CA 52.877 52.877 52.793 0.084 RESID 22 (N): CB 37.554 37.554 38.208 -0.654 RESID 22 (N): H 8.307 8.307 8.433 -0.126 RESID 23 (Q): N 124.357 124.357 123.290 1.067 RESID 23 (Q): HA 4.018 4.018 4.264 -0.246 RESID 23 (Q): CA 58.648 58.648 57.651 0.997 RESID 23 (Q): CB 29.399 29.399 28.487 0.912 RESID 23 (Q): H 8.542 8.542 8.200 0.342 RESID 24 (C): N 118.909 118.909 118.786 0.123 RESID 24 (C): HA 4.284 4.284 3.973 0.311 RESID 24 (C): CA 58.406 58.406 62.758 -4.352 RESID 24 (C): CB 38.776 38.776 26.936 11.840 RESID 24 (C): H 8.352 8.352 8.752 -0.400 RESID 25 (N): N 118.182 118.182 119.153 -0.971 RESID 25 (N): HA 3.888 3.888 4.276 -0.388 RESID 25 (N): CA 57.672 57.672 56.540 1.132 RESID 25 (N): CB 39.773 39.773 37.273 2.500 RESID 25 (N): H 7.504 7.504 8.454 -0.950 RESID 26 (Y): N 117.354 117.354 119.342 -1.988 RESID 26 (Y): HA 3.965 3.965 4.192 -0.227 RESID 26 (Y): CA 62.162 62.162 61.255 0.907 RESID 26 (Y): CB 38.630 38.630 38.700 -0.070 RESID 26 (Y): H 7.322 7.322 7.629 -0.307 RESID 27 (D): N 119.874 119.874 120.168 -0.294 RESID 27 (D): HA 4.655 4.655 4.331 0.324 RESID 27 (D): CB 40.590 40.590 40.812 -0.222 RESID 27 (D): H 9.218 9.218 8.183 1.035 RESID 28 (C): N 119.782 119.782 119.065 0.717 RESID 28 (C): HA 4.168 4.168 3.874 0.294 RESID 28 (C): CA 60.914 60.914 62.671 -1.757 RESID 28 (C): CB 36.945 36.945 26.184 10.761 RESID 28 (C): H 9.171 9.171 8.328 0.843 RESID 29 (K): N 119.663 119.663 118.567 1.096 RESID 29 (K): HA 4.137 4.137 3.889 0.248 RESID 29 (K): CA 59.781 59.781 59.030 0.751 RESID 29 (K): CB 32.413 32.413 31.708 0.705 RESID 29 (K): H 7.546 7.546 7.466 0.080 RESID 30 (L): N 119.987 119.987 120.222 -0.235 RESID 30 (L): HA 4.111 4.111 3.765 0.346 RESID 30 (L): CA 57.672 57.672 57.595 0.077 RESID 30 (L): CB 42.379 42.379 41.181 1.198 RESID 30 (L): H 8.226 8.226 7.546 0.680 RESID 31 (D): N 116.853 116.853 116.316 0.537 RESID 31 (D): HA 4.546 4.546 4.654 -0.108 RESID 31 (D): CA 56.266 56.266 55.602 0.664 RESID 31 (D): CB 40.478 40.478 41.343 -0.865 RESID 31 (D): H 9.019 9.019 7.693 1.326 RESID 32 (K): N 112.075 112.075 118.422 -6.347 RESID 32 (K): HA 4.549 4.549 4.114 0.435 RESID 32 (K): CA 53.465 53.465 58.034 -4.569 RESID 32 (K): CB 31.865 31.865 32.603 -0.738 RESID 32 (K): H 6.639 6.639 8.265 -1.626 RESID 33 (H): N 112.955 112.955 114.280 -1.325 RESID 33 (H): HA 4.623 4.623 4.162 0.461 RESID 33 (H): CA 56.486 56.486 55.507 0.979 RESID 33 (H): CB 25.694 25.694 28.315 -2.621 RESID 33 (H): H 7.065 7.065 8.108 -1.043 RESID 34 (A): N 120.177 120.177 119.173 1.004 RESID 34 (A): HA 4.149 4.149 3.722 0.427 RESID 34 (A): CA 50.779 50.779 52.424 -1.645 RESID 34 (A): CB 19.118 19.118 19.716 -0.598 RESID 34 (A): H 7.716 7.716 7.136 0.580 RESID 35 (R): N 116.636 116.636 117.813 -1.177 RESID 35 (R): HA 4.206 4.206 4.226 -0.020 RESID 35 (R): CA 58.076 58.076 59.720 -1.644 RESID 35 (R): CB 30.717 30.717 31.078 -0.361 RESID 35 (R): H 8.295 8.295 8.103 0.192 RESID 36 (S): N 109.273 109.273 112.307 -3.034 RESID 36 (S): HA 4.646 4.646 4.471 0.175 RESID 36 (S): CA 57.703 57.703 58.681 -0.978 RESID 36 (S): CB 65.425 65.425 64.794 0.631 RESID 36 (S): H 8.026 8.026 8.296 -0.270 RESID 37 (G): N 107.305 107.305 111.376 -4.071 RESID 37 (G): CA 47.152 47.152 45.188 1.964 RESID 37 (G): H 8.679 8.679 8.125 0.554 RESID 38 (E): N 119.065 119.065 122.625 -3.560 RESID 38 (E): HA 4.402 4.402 4.601 -0.199 RESID 38 (E): CA 55.773 55.773 55.394 0.379 RESID 38 (E): CB 32.822 32.822 34.848 -2.026 RESID 38 (E): H 8.351 8.351 8.806 -0.455 RESID 39 (C): N 121.636 121.636 118.757 2.879 RESID 39 (C): HA 5.987 5.987 5.255 0.732 RESID 39 (C): CA 56.728 56.728 57.967 -1.239 RESID 39 (C): CB 45.019 45.019 28.324 16.695 RESID 39 (C): H 8.839 8.839 8.295 0.544 RESID 40 (F): N 121.987 121.987 120.417 1.570 RESID 40 (F): HA 4.770 4.770 4.798 -0.028 RESID 40 (F): CA 56.969 56.969 56.544 0.425 RESID 40 (F): CB 43.760 43.760 42.953 0.807 RESID 40 (F): H 9.214 9.214 8.787 0.427 RESID 41 (Y): N 121.905 121.905 119.024 2.881 RESID 41 (Y): HA 4.960 4.960 4.643 0.317 RESID 41 (Y): CA 58.532 58.532 58.982 -0.450 RESID 41 (Y): CB 40.302 40.302 39.290 1.012 RESID 41 (Y): H 8.557 8.557 8.671 -0.114 RESID 42 (D): N 123.133 123.133 121.288 1.845 RESID 42 (D): HA 4.753 4.753 4.855 -0.102 RESID 42 (D): CA 52.426 52.426 53.028 -0.602 RESID 42 (D): CB 41.620 41.620 42.725 -1.105 RESID 42 (D): H 8.603 8.603 7.982 0.621 RESID 43 (E): N 118.012 118.012 119.704 -1.692 RESID 43 (E): HA 4.209 4.209 4.120 0.089 RESID 43 (E): CA 58.865 58.865 58.795 0.070 RESID 43 (E): CB 29.237 29.237 29.668 -0.430 RESID 43 (E): H 9.081 9.081 8.667 0.414 RESID 44 (K): N 120.047 120.047 117.340 2.707 RESID 44 (K): HA 4.444 4.444 4.434 0.010 RESID 44 (K): CA 55.661 55.661 55.535 0.126 RESID 44 (K): CB 32.039 32.039 32.684 -0.645 RESID 44 (K): H 8.162 8.162 7.801 0.361 RESID 45 (R): N 113.453 113.453 115.596 -2.143 RESID 45 (R): HA 3.663 3.663 4.043 -0.380 RESID 45 (R): CA 57.736 57.736 56.857 0.879 RESID 45 (R): CB 26.390 26.390 27.466 -1.076 RESID 45 (R): H 8.335 8.335 7.730 0.605 RESID 46 (N): N 118.207 118.207 116.611 1.596 RESID 46 (N): HA 4.982 4.982 4.929 0.053 RESID 46 (N): CA 53.066 53.066 52.358 0.708 RESID 46 (N): CB 39.293 39.293 38.751 0.542 RESID 46 (N): H 8.745 8.745 8.232 0.513 RESID 47 (L): N 125.815 125.815 126.730 -0.915 RESID 47 (L): HA 4.279 4.279 3.999 0.280 RESID 47 (L): CA 55.290 55.290 55.006 0.284 RESID 47 (L): CB 43.306 43.306 41.429 1.877 RESID 47 (L): H 8.509 8.509 8.801 -0.292 RESID 48 (Q): N 120.834 120.834 122.254 -1.420 RESID 48 (Q): HA 4.736 4.736 4.713 0.023 RESID 48 (Q): CA 54.105 54.105 53.659 0.446 RESID 48 (Q): CB 32.866 32.866 33.580 -0.714 RESID 48 (Q): H 8.589 8.589 8.828 -0.239 RESID 49 (C): N 121.829 121.829 123.651 -1.822 RESID 49 (C): HA 4.858 4.858 4.561 0.297 RESID 49 (C): CA 54.955 54.955 58.976 -4.021 RESID 49 (C): CB 38.445 38.445 25.592 12.853 RESID 49 (C): H 9.247 9.247 9.037 0.210 RESID 50 (I): N 129.010 129.010 130.154 -1.144 RESID 50 (I): HA 4.386 4.386 4.461 -0.075 RESID 50 (I): CA 60.421 60.421 61.993 -1.572 RESID 50 (I): CB 38.404 38.404 39.067 -0.663 RESID 50 (I): H 8.787 8.787 7.952 0.835 RESID 51 (C): N 126.108 126.108 127.316 -1.208 RESID 51 (C): HA 5.337 5.337 4.645 0.692 RESID 51 (C): CA 51.818 51.818 58.521 -6.703 RESID 51 (C): CB 35.982 35.982 29.793 6.189 RESID 51 (C): H 8.556 8.556 9.333 -0.777 RESID 52 (D): N 122.342 122.342 120.559 1.783 RESID 52 (D): HA 5.513 5.513 4.857 0.656 RESID 52 (D): CA 52.583 52.583 53.952 -1.369 RESID 52 (D): CB 42.831 42.831 42.911 -0.080 RESID 52 (D): H 8.826 8.826 8.483 0.343 RESID 53 (Y): N 125.370 125.370 123.904 1.466 RESID 53 (Y): HA 4.258 4.258 4.564 -0.306 RESID 53 (Y): CA 59.665 59.665 58.969 0.696 RESID 53 (Y): CB 38.783 38.783 38.813 -0.030 RESID 53 (Y): H 9.734 9.734 8.731 1.003 RESID 54 (C): N 120.418 120.418 120.929 -0.511 RESID 54 (C): HA 4.494 4.494 4.466 0.028 RESID 54 (C): CA 55.143 55.143 59.592 -4.449 RESID 54 (C): CB 44.382 44.382 29.303 15.079 RESID 54 (C): H 9.478 9.478 8.885 0.593 RESID 55 (E): N 121.097 121.097 119.361 1.736 RESID 55 (E): HA 4.312 4.312 4.609 -0.297 RESID 55 (E): CA 56.010 56.010 55.573 0.437 RESID 55 (E): CB 31.014 31.014 32.428 -1.414 RESID 55 (E): H 8.423 8.423 7.756 0.667 N HA C CA CB H RESID 3 (K): ----- -0.053 ----- 1.329 -0.147 ----- RESID 4 (C): -3.354 -0.100 ----- -0.375 12.635 0.203 RESID 5 (K): -2.193 0.692 ----- -0.247 -0.617 -0.324 RESID 6 (K): 0.347 0.199 ----- -0.260 1.476 0.201 RESID 7 (V): 2.528 -0.008 ----- 0.391 0.892 0.199 RESID 8 (Y): 0.687 -0.264 ----- 0.300 -1.419 0.907 RESID 9 (E): 6.820 0.225 ----- -0.506 -0.125 0.615 RESID 10 (N): -1.625 -0.139 ----- 1.738 -0.017 1.415 RESID 11 (Y): 1.277 -0.414 ----- 2.140 -2.269 -0.094 RESID 12 (P): ----- -0.068 ----- -0.041 -1.905 ----- RESID 13 (V): 1.720 0.107 ----- 0.909 0.268 -0.314 RESID 14 (S): -0.392 -0.174 ----- -1.105 -0.671 0.161 RESID 15 (K): -0.777 0.187 ----- 0.517 0.162 0.120 RESID 16 (C): -1.911 0.418 ----- -4.898 14.782 0.361 RESID 17 (Q): -0.284 0.219 ----- -0.606 0.558 -0.143 RESID 18 (L): -0.975 0.316 ----- 0.487 0.949 0.021 RESID 19 (R): 0.724 0.332 ----- -0.767 0.467 0.507 RESID 20 (I): -2.533 0.090 ----- 0.315 0.968 -0.128 RESID 21 (A): -0.576 -0.101 ----- 1.535 2.178 -0.143 RESID 22 (N): -4.235 -0.000 ----- 0.084 -0.654 -0.126 RESID 23 (Q): 1.067 -0.246 ----- 0.997 0.912 0.342 RESID 24 (C): 0.123 0.311 ----- -4.352 11.840 -0.400 RESID 25 (N): -0.971 -0.388 ----- 1.132 2.500 -0.950 RESID 26 (Y): -1.988 -0.227 ----- 0.907 -0.070 -0.307 RESID 27 (D): -0.294 0.324 ----- ----- -0.222 1.035 RESID 28 (C): 0.717 0.294 ----- -1.757 10.761 0.843 RESID 29 (K): 1.096 0.248 ----- 0.751 0.705 0.080 RESID 30 (L): -0.235 0.346 ----- 0.077 1.198 0.680 RESID 31 (D): 0.537 -0.108 ----- 0.664 -0.865 1.326 RESID 32 (K): -6.347 0.435 ----- -4.569 -0.738 -1.626 RESID 33 (H): -1.325 0.461 ----- 0.979 -2.621 -1.043 RESID 34 (A): 1.004 0.427 ----- -1.645 -0.598 0.580 RESID 35 (R): -1.177 -0.020 ----- -1.644 -0.361 0.192 RESID 36 (S): -3.034 0.175 ----- -0.978 0.631 -0.270 RESID 37 (G): -4.071 ----- ----- 1.964 ----- 0.554 RESID 38 (E): -3.560 -0.199 ----- 0.379 -2.026 -0.455 RESID 39 (C): 2.879 0.732 ----- -1.239 16.695 0.544 RESID 40 (F): 1.570 -0.028 ----- 0.425 0.807 0.427 RESID 41 (Y): 2.881 0.317 ----- -0.450 1.012 -0.114 RESID 42 (D): 1.845 -0.102 ----- -0.602 -1.105 0.621 RESID 43 (E): -1.692 0.089 ----- 0.070 -0.430 0.414 RESID 44 (K): 2.707 0.010 ----- 0.126 -0.645 0.361 RESID 45 (R): -2.143 -0.380 ----- 0.879 -1.076 0.605 RESID 46 (N): 1.596 0.053 ----- 0.708 0.542 0.513 RESID 47 (L): -0.915 0.280 ----- 0.284 1.877 -0.292 RESID 48 (Q): -1.420 0.023 ----- 0.446 -0.714 -0.239 RESID 49 (C): -1.822 0.297 ----- -4.021 12.853 0.210 RESID 50 (I): -1.144 -0.075 ----- -1.572 -0.663 0.835 RESID 51 (C): -1.208 0.692 ----- -6.703 6.189 -0.777 RESID 52 (D): 1.783 0.656 ----- -1.369 -0.080 0.343 RESID 53 (Y): 1.466 -0.306 ----- 0.696 -0.030 1.003 RESID 54 (C): -0.511 0.028 ----- -4.449 15.079 0.593 RESID 55 (E): 1.736 -0.297 ----- 0.437 -1.414 0.667 DATA CS_STAT_INFO N RMS: 2.240 ppm Count: 51 Average Difference: 0.306 +/- 2.241 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 55 Average Difference: -0.113 +/- 0.342 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.022 ppm Count: 53 Average Difference: 0.324 +/- 2.015 ppm DATA CS_STAT_INFO CB RMS: 5.142 ppm Count: 53 Average Difference: -1.814 +/- 4.858 ppm DATA CS_STAT_INFO HN RMS: 0.614 ppm Count: 51 Average Difference: -0.191 +/- 0.589 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.251 4.251 4.802 -0.551 RESID 2 (D): CA 59.484 59.484 54.167 5.317 RESID 2 (D): CB 39.412 39.412 39.508 -0.096 RESID 3 (K): HA 4.345 4.345 4.465 -0.120 RESID 3 (K): CA 57.556 57.556 56.148 1.408 RESID 3 (K): CB 32.593 32.593 32.524 0.069 RESID 4 (C): N 117.049 117.049 118.937 -1.888 RESID 4 (C): HA 4.728 4.728 4.920 -0.192 RESID 4 (C): CA 57.415 57.415 57.304 0.111 RESID 4 (C): CB 41.843 41.843 29.751 12.092 RESID 4 (C): H 8.486 8.486 7.994 0.492 RESID 5 (K): N 118.790 118.790 121.399 -2.609 RESID 5 (K): HA 5.571 5.571 4.955 0.616 RESID 5 (K): CA 55.290 55.290 55.799 -0.509 RESID 5 (K): CB 34.606 34.606 34.918 -0.312 RESID 5 (K): H 8.007 8.007 8.253 -0.246 RESID 6 (K): N 121.177 121.177 120.360 0.817 RESID 6 (K): HA 4.785 4.785 4.589 0.196 RESID 6 (K): CA 55.542 55.542 55.918 -0.376 RESID 6 (K): CB 36.902 36.902 35.538 1.364 RESID 6 (K): H 9.014 9.014 8.857 0.157 RESID 7 (V): N 127.629 127.629 124.369 3.260 RESID 7 (V): HA 4.026 4.026 3.998 0.028 RESID 7 (V): CA 63.988 63.988 62.358 1.631 RESID 7 (V): CB 33.107 33.107 32.656 0.451 RESID 7 (V): H 8.837 8.837 8.656 0.181 RESID 8 (Y): N 130.003 130.003 129.577 0.426 RESID 8 (Y): HA 4.459 4.459 4.756 -0.297 RESID 8 (Y): CA 55.720 55.720 55.727 -0.007 RESID 8 (Y): CB 36.018 36.018 38.246 -2.228 RESID 8 (Y): H 9.251 9.251 8.365 0.886 RESID 9 (E): N 130.851 130.851 125.163 5.688 RESID 9 (E): HA 4.204 4.204 4.074 0.130 RESID 9 (E): CA 58.517 58.517 58.452 0.065 RESID 9 (E): CB 29.391 29.391 29.496 -0.105 RESID 9 (E): H 9.072 9.072 8.518 0.554 RESID 10 (N): N 116.120 116.120 117.183 -1.063 RESID 10 (N): HA 4.438 4.438 4.601 -0.163 RESID 10 (N): CA 54.587 54.587 52.868 1.719 RESID 10 (N): CB 37.278 37.278 37.478 -0.200 RESID 10 (N): H 9.301 9.301 7.606 1.695 RESID 11 (Y): N 122.436 122.436 120.642 1.794 RESID 11 (Y): HA 4.194 4.194 4.680 -0.486 RESID 11 (Y): CA 57.612 57.612 55.432 2.180 RESID 11 (Y): CB 39.467 39.467 41.877 -2.410 RESID 11 (Y): H 7.550 7.550 7.494 0.056 RESID 12 (P): HA 4.447 4.447 4.555 -0.108 RESID 12 (P): CA 62.498 62.498 62.664 -0.166 RESID 12 (P): CB 30.591 30.591 32.713 -2.122 RESID 13 (V): N 124.506 124.506 122.929 1.577 RESID 13 (V): HA 3.836 3.836 3.741 0.095 RESID 13 (V): CA 65.761 65.761 64.956 0.805 RESID 13 (V): CB 31.580 31.580 31.630 -0.050 RESID 13 (V): H 8.169 8.169 8.402 -0.233 RESID 14 (S): N 116.625 116.625 116.513 0.112 RESID 14 (S): HA 4.206 4.206 4.331 -0.125 RESID 14 (S): CA 61.194 61.194 61.594 -0.400 RESID 14 (S): CB 62.041 62.041 62.751 -0.710 RESID 14 (S): H 8.396 8.396 8.204 0.192 RESID 15 (K): N 120.843 120.843 121.808 -0.965 RESID 15 (K): HA 4.200 4.200 4.015 0.185 RESID 15 (K): CA 59.623 59.623 59.200 0.423 RESID 15 (K): CB 32.186 32.186 32.075 0.111 RESID 15 (K): H 7.791 7.791 7.656 0.135 RESID 16 (C): N 115.949 115.949 117.510 -1.561 RESID 16 (C): HA 4.893 4.893 4.479 0.414 RESID 16 (C): CA 56.570 56.570 61.357 -4.787 RESID 16 (C): CB 41.437 41.437 26.712 14.725 RESID 16 (C): H 7.870 7.870 7.507 0.363 RESID 17 (Q): N 117.241 117.241 117.343 -0.102 RESID 17 (Q): HA 4.274 4.274 4.082 0.192 RESID 17 (Q): CA 56.937 56.937 57.246 -0.309 RESID 17 (Q): CB 29.187 29.187 28.648 0.538 RESID 17 (Q): H 7.560 7.560 7.682 -0.122 RESID 18 (L): N 120.537 120.537 121.516 -0.979 RESID 18 (L): HA 4.440 4.440 4.156 0.284 RESID 18 (L): CA 55.448 55.448 55.108 0.340 RESID 18 (L): CB 41.837 41.837 41.026 0.811 RESID 18 (L): H 7.369 7.369 7.468 -0.099 RESID 19 (R): N 121.697 121.697 123.503 -1.806 RESID 19 (R): HA 4.299 4.299 4.035 0.264 RESID 19 (R): CA 57.836 57.836 58.762 -0.926 RESID 19 (R): CB 30.392 30.392 30.178 0.214 RESID 19 (R): H 8.447 8.447 8.026 0.421 RESID 20 (I): N 116.439 116.439 116.275 0.164 RESID 20 (I): HA 4.134 4.134 4.061 0.073 RESID 20 (I): CA 62.497 62.497 62.346 0.151 RESID 20 (I): CB 38.164 38.164 38.181 -0.017 RESID 20 (I): H 7.758 7.758 7.746 0.012 RESID 21 (A): N 122.642 122.642 122.855 -0.213 RESID 21 (A): HA 4.382 4.382 4.570 -0.188 RESID 21 (A): CA 52.395 52.395 51.656 0.739 RESID 21 (A): CB 20.098 20.098 19.801 0.297 RESID 21 (A): H 7.727 7.727 7.343 0.384 RESID 22 (N): N 116.616 116.616 121.967 -5.351 RESID 22 (N): HA 4.791 4.791 4.895 -0.104 RESID 22 (N): CA 52.877 52.877 52.388 0.489 RESID 22 (N): CB 37.554 37.554 38.022 -0.468 RESID 22 (N): H 8.307 8.307 8.546 -0.239 RESID 23 (Q): N 124.357 124.357 123.246 1.111 RESID 23 (Q): HA 4.018 4.018 4.325 -0.307 RESID 23 (Q): CA 58.648 58.648 57.890 0.758 RESID 23 (Q): CB 29.399 29.399 28.806 0.593 RESID 23 (Q): H 8.542 8.542 8.199 0.343 RESID 24 (C): N 118.909 118.909 119.469 -0.560 RESID 24 (C): HA 4.284 4.284 4.001 0.283 RESID 24 (C): CA 58.406 58.406 62.617 -4.211 RESID 24 (C): CB 38.776 38.776 26.856 11.920 RESID 24 (C): H 8.352 8.352 8.611 -0.259 RESID 25 (N): N 118.182 118.182 119.877 -1.695 RESID 25 (N): HA 3.888 3.888 4.281 -0.393 RESID 25 (N): CA 57.672 57.672 56.722 0.950 RESID 25 (N): CB 39.773 39.773 37.200 2.573 RESID 25 (N): H 7.504 7.504 8.500 -0.996 RESID 26 (Y): N 117.354 117.354 120.346 -2.992 RESID 26 (Y): HA 3.965 3.965 4.137 -0.172 RESID 26 (Y): CA 62.162 62.162 61.981 0.181 RESID 26 (Y): CB 38.630 38.630 38.843 -0.213 RESID 26 (Y): H 7.322 7.322 7.543 -0.221 RESID 27 (D): N 119.874 119.874 119.929 -0.055 RESID 27 (D): HA 4.655 4.655 4.364 0.291 RESID 27 (D): CB 40.590 40.590 40.750 -0.160 RESID 27 (D): H 9.218 9.218 8.222 0.996 RESID 28 (C): N 119.782 119.782 119.086 0.696 RESID 28 (C): HA 4.168 4.168 3.892 0.277 RESID 28 (C): CA 60.914 60.914 62.652 -1.738 RESID 28 (C): CB 36.945 36.945 26.194 10.751 RESID 28 (C): H 9.171 9.171 8.390 0.781 RESID 29 (K): N 119.663 119.663 119.004 0.659 RESID 29 (K): HA 4.137 4.137 3.863 0.274 RESID 29 (K): CA 59.781 59.781 58.954 0.827 RESID 29 (K): CB 32.413 32.413 31.761 0.652 RESID 29 (K): H 7.546 7.546 7.434 0.112 RESID 30 (L): N 119.987 119.987 120.447 -0.460 RESID 30 (L): HA 4.111 4.111 3.817 0.294 RESID 30 (L): CA 57.672 57.672 57.618 0.054 RESID 30 (L): CB 42.379 42.379 42.167 0.212 RESID 30 (L): H 8.226 8.226 7.558 0.668 RESID 31 (D): N 116.853 116.853 116.350 0.503 RESID 31 (D): HA 4.546 4.546 4.684 -0.138 RESID 31 (D): CA 56.266 56.266 55.533 0.733 RESID 31 (D): CB 40.478 40.478 41.415 -0.937 RESID 31 (D): H 9.019 9.019 7.861 1.158 RESID 32 (K): N 112.075 112.075 118.546 -6.471 RESID 32 (K): HA 4.549 4.549 4.141 0.408 RESID 32 (K): CA 53.465 53.465 57.828 -4.363 RESID 32 (K): CB 31.865 31.865 32.582 -0.717 RESID 32 (K): H 6.639 6.639 8.322 -1.683 RESID 33 (H): N 112.955 112.955 114.311 -1.356 RESID 33 (H): HA 4.623 4.623 4.172 0.451 RESID 33 (H): CA 56.486 56.486 55.865 0.620 RESID 33 (H): CB 25.694 25.694 28.132 -2.438 RESID 33 (H): H 7.065 7.065 8.048 -0.983 RESID 34 (A): N 120.177 120.177 119.211 0.966 RESID 34 (A): HA 4.149 4.149 3.835 0.314 RESID 34 (A): CA 50.779 50.779 52.234 -1.456 RESID 34 (A): CB 19.118 19.118 19.684 -0.566 RESID 34 (A): H 7.716 7.716 7.128 0.588 RESID 35 (R): N 116.636 116.636 117.197 -0.561 RESID 35 (R): HA 4.206 4.206 4.129 0.077 RESID 35 (R): CA 58.076 58.076 58.255 -0.179 RESID 35 (R): CB 30.717 30.717 29.839 0.878 RESID 35 (R): H 8.295 8.295 8.132 0.163 RESID 36 (S): N 109.273 109.273 110.710 -1.437 RESID 36 (S): HA 4.646 4.646 4.466 0.180 RESID 36 (S): CA 57.703 57.703 58.623 -0.920 RESID 36 (S): CB 65.425 65.425 65.492 -0.067 RESID 36 (S): H 8.026 8.026 8.073 -0.047 RESID 37 (G): N 107.305 107.305 109.727 -2.422 RESID 37 (G): CA 47.152 47.152 44.857 2.295 RESID 37 (G): H 8.679 8.679 7.807 0.872 RESID 38 (E): N 119.065 119.065 121.874 -2.809 RESID 38 (E): HA 4.402 4.402 4.584 -0.182 RESID 38 (E): CA 55.773 55.773 54.772 1.001 RESID 38 (E): CB 32.822 32.822 34.988 -2.166 RESID 38 (E): H 8.351 8.351 8.942 -0.591 RESID 39 (C): N 121.636 121.636 118.516 3.120 RESID 39 (C): HA 5.987 5.987 5.299 0.688 RESID 39 (C): CA 56.728 56.728 57.759 -1.031 RESID 39 (C): CB 45.019 45.019 28.453 16.566 RESID 39 (C): H 8.839 8.839 8.319 0.520 RESID 40 (F): N 121.987 121.987 120.308 1.679 RESID 40 (F): HA 4.770 4.770 4.811 -0.041 RESID 40 (F): CA 56.969 56.969 56.566 0.403 RESID 40 (F): CB 43.760 43.760 43.004 0.756 RESID 40 (F): H 9.214 9.214 8.846 0.368 RESID 41 (Y): N 121.905 121.905 118.550 3.355 RESID 41 (Y): HA 4.960 4.960 4.688 0.272 RESID 41 (Y): CA 58.532 58.532 59.074 -0.542 RESID 41 (Y): CB 40.302 40.302 39.340 0.962 RESID 41 (Y): H 8.557 8.557 8.724 -0.167 RESID 42 (D): N 123.133 123.133 121.296 1.837 RESID 42 (D): HA 4.753 4.753 4.856 -0.103 RESID 42 (D): CA 52.426 52.426 52.602 -0.176 RESID 42 (D): CB 41.620 41.620 42.902 -1.282 RESID 42 (D): H 8.603 8.603 8.426 0.177 RESID 43 (E): N 118.012 118.012 119.023 -1.011 RESID 43 (E): HA 4.209 4.209 4.158 0.051 RESID 43 (E): CA 58.865 58.865 58.672 0.193 RESID 43 (E): CB 29.237 29.237 29.658 -0.421 RESID 43 (E): H 9.081 9.081 8.751 0.330 RESID 44 (K): N 120.047 120.047 117.031 3.016 RESID 44 (K): HA 4.444 4.444 4.386 0.058 RESID 44 (K): CA 55.661 55.661 55.572 0.089 RESID 44 (K): CB 32.039 32.039 32.462 -0.423 RESID 44 (K): H 8.162 8.162 8.062 0.100 RESID 45 (R): N 113.453 113.453 116.053 -2.600 RESID 45 (R): HA 3.663 3.663 4.108 -0.445 RESID 45 (R): CA 57.736 57.736 56.520 1.216 RESID 45 (R): CB 26.390 26.390 27.260 -0.870 RESID 45 (R): H 8.335 8.335 7.788 0.547 RESID 46 (N): N 118.207 118.207 117.295 0.912 RESID 46 (N): HA 4.982 4.982 4.950 0.032 RESID 46 (N): CA 53.066 53.066 51.916 1.151 RESID 46 (N): CB 39.293 39.293 38.977 0.316 RESID 46 (N): H 8.745 8.745 8.283 0.462 RESID 47 (L): N 125.815 125.815 127.316 -1.501 RESID 47 (L): HA 4.279 4.279 4.108 0.171 RESID 47 (L): CA 55.290 55.290 54.973 0.317 RESID 47 (L): CB 43.306 43.306 41.658 1.648 RESID 47 (L): H 8.509 8.509 8.906 -0.397 RESID 48 (Q): N 120.834 120.834 122.298 -1.464 RESID 48 (Q): HA 4.736 4.736 4.690 0.046 RESID 48 (Q): CA 54.105 54.105 53.945 0.160 RESID 48 (Q): CB 32.866 32.866 33.446 -0.580 RESID 48 (Q): H 8.589 8.589 8.996 -0.407 RESID 49 (C): N 121.829 121.829 123.191 -1.362 RESID 49 (C): HA 4.858 4.858 4.570 0.288 RESID 49 (C): CA 54.955 54.955 59.244 -4.289 RESID 49 (C): CB 38.445 38.445 25.717 12.728 RESID 49 (C): H 9.247 9.247 8.935 0.312 RESID 50 (I): N 129.010 129.010 130.380 -1.370 RESID 50 (I): HA 4.386 4.386 4.488 -0.102 RESID 50 (I): CA 60.421 60.421 61.778 -1.357 RESID 50 (I): CB 38.404 38.404 39.278 -0.874 RESID 50 (I): H 8.787 8.787 8.396 0.391 RESID 51 (C): N 126.108 126.108 127.879 -1.771 RESID 51 (C): HA 5.337 5.337 4.685 0.652 RESID 51 (C): CA 51.818 51.818 58.170 -6.352 RESID 51 (C): CB 35.982 35.982 30.119 5.863 RESID 51 (C): H 8.556 8.556 9.180 -0.624 RESID 52 (D): N 122.342 122.342 120.887 1.455 RESID 52 (D): HA 5.513 5.513 4.978 0.535 RESID 52 (D): CA 52.583 52.583 53.715 -1.132 RESID 52 (D): CB 42.831 42.831 41.711 1.120 RESID 52 (D): H 8.826 8.826 8.594 0.232 RESID 53 (Y): N 125.370 125.370 122.637 2.733 RESID 53 (Y): HA 4.258 4.258 4.614 -0.356 RESID 53 (Y): CA 59.665 59.665 59.319 0.346 RESID 53 (Y): CB 38.783 38.783 39.384 -0.601 RESID 53 (Y): H 9.734 9.734 8.718 1.016 RESID 54 (C): N 120.418 120.418 120.947 -0.529 RESID 54 (C): HA 4.494 4.494 4.462 0.032 RESID 54 (C): CA 55.143 55.143 59.627 -4.484 RESID 54 (C): CB 44.382 44.382 28.706 15.677 RESID 54 (C): H 9.478 9.478 8.917 0.561 RESID 55 (E): N 121.097 121.097 118.733 2.364 RESID 55 (E): HA 4.312 4.312 4.109 0.203 RESID 55 (E): CA 56.010 56.010 57.290 -1.280 RESID 55 (E): CB 31.014 31.014 29.821 1.193 RESID 55 (E): H 8.423 8.423 8.227 0.196 N HA C CA CB H RESID 3 (K): ----- -0.120 ----- 1.408 0.069 ----- RESID 4 (C): -1.888 -0.192 ----- 0.111 12.092 0.492 RESID 5 (K): -2.609 0.616 ----- -0.509 -0.312 -0.246 RESID 6 (K): 0.817 0.196 ----- -0.376 1.364 0.157 RESID 7 (V): 3.260 0.028 ----- 1.631 0.451 0.181 RESID 8 (Y): 0.426 -0.297 ----- -0.007 -2.228 0.886 RESID 9 (E): 5.688 0.130 ----- 0.065 -0.105 0.554 RESID 10 (N): -1.063 -0.163 ----- 1.719 -0.200 1.695 RESID 11 (Y): 1.794 -0.486 ----- 2.180 -2.410 0.056 RESID 12 (P): ----- -0.108 ----- -0.166 -2.122 ----- RESID 13 (V): 1.577 0.095 ----- 0.805 -0.050 -0.233 RESID 14 (S): 0.112 -0.125 ----- -0.400 -0.710 0.192 RESID 15 (K): -0.965 0.185 ----- 0.423 0.111 0.135 RESID 16 (C): -1.561 0.414 ----- -4.787 14.725 0.363 RESID 17 (Q): -0.102 0.192 ----- -0.309 0.538 -0.122 RESID 18 (L): -0.979 0.284 ----- 0.340 0.811 -0.099 RESID 19 (R): -1.806 0.264 ----- -0.926 0.214 0.421 RESID 20 (I): 0.164 0.073 ----- 0.151 -0.017 0.012 RESID 21 (A): -0.213 -0.188 ----- 0.739 0.297 0.384 RESID 22 (N): -5.351 -0.104 ----- 0.489 -0.468 -0.239 RESID 23 (Q): 1.111 -0.307 ----- 0.758 0.593 0.343 RESID 24 (C): -0.560 0.283 ----- -4.211 11.920 -0.259 RESID 25 (N): -1.695 -0.393 ----- 0.950 2.573 -0.996 RESID 26 (Y): -2.992 -0.172 ----- 0.181 -0.213 -0.221 RESID 27 (D): -0.055 0.291 ----- ----- -0.160 0.996 RESID 28 (C): 0.696 0.277 ----- -1.738 10.751 0.781 RESID 29 (K): 0.659 0.274 ----- 0.827 0.652 0.112 RESID 30 (L): -0.460 0.294 ----- 0.054 0.212 0.668 RESID 31 (D): 0.503 -0.138 ----- 0.733 -0.937 1.158 RESID 32 (K): -6.471 0.408 ----- -4.363 -0.717 -1.683 RESID 33 (H): -1.356 0.451 ----- 0.620 -2.438 -0.983 RESID 34 (A): 0.966 0.314 ----- -1.456 -0.566 0.588 RESID 35 (R): -0.561 0.077 ----- -0.179 0.878 0.163 RESID 36 (S): -1.437 0.180 ----- -0.920 -0.067 -0.047 RESID 37 (G): -2.422 ----- ----- 2.295 ----- 0.872 RESID 38 (E): -2.809 -0.182 ----- 1.001 -2.166 -0.591 RESID 39 (C): 3.120 0.688 ----- -1.031 16.566 0.520 RESID 40 (F): 1.679 -0.041 ----- 0.403 0.756 0.368 RESID 41 (Y): 3.355 0.272 ----- -0.542 0.962 -0.167 RESID 42 (D): 1.837 -0.103 ----- -0.176 -1.282 0.177 RESID 43 (E): -1.011 0.051 ----- 0.193 -0.421 0.330 RESID 44 (K): 3.016 0.058 ----- 0.089 -0.423 0.100 RESID 45 (R): -2.600 -0.445 ----- 1.216 -0.870 0.547 RESID 46 (N): 0.912 0.032 ----- 1.151 0.316 0.462 RESID 47 (L): -1.501 0.171 ----- 0.317 1.648 -0.397 RESID 48 (Q): -1.464 0.046 ----- 0.160 -0.580 -0.407 RESID 49 (C): -1.362 0.288 ----- -4.289 12.728 0.312 RESID 50 (I): -1.370 -0.102 ----- -1.357 -0.874 0.391 RESID 51 (C): -1.771 0.652 ----- -6.352 5.863 -0.624 RESID 52 (D): 1.455 0.535 ----- -1.132 1.120 0.232 RESID 53 (Y): 2.733 -0.356 ----- 0.346 -0.601 1.016 RESID 54 (C): -0.529 0.032 ----- -4.484 15.677 0.561 RESID 55 (E): 2.364 0.203 ----- -1.280 1.193 0.196 DATA CS_STAT_INFO N RMS: 2.190 ppm Count: 51 Average Difference: 0.210 +/- 2.201 ppm DATA CS_STAT_INFO HA RMS: 0.334 ppm Count: 55 Average Difference: -0.096 +/- 0.322 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.978 ppm Count: 53 Average Difference: 0.270 +/- 1.978 ppm DATA CS_STAT_INFO CB RMS: 5.118 ppm Count: 53 Average Difference: -1.774 +/- 4.847 ppm DATA CS_STAT_INFO HN RMS: 0.600 ppm Count: 51 Average Difference: -0.179 +/- 0.579 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.251 4.251 4.374 -0.123 RESID 2 (D): CA 59.484 59.484 55.391 4.093 RESID 2 (D): CB 39.412 39.412 40.268 -0.856 RESID 3 (K): HA 4.345 4.345 4.364 -0.019 RESID 3 (K): CA 57.556 57.556 56.722 0.834 RESID 3 (K): CB 32.593 32.593 32.968 -0.375 RESID 4 (C): N 117.049 117.049 118.426 -1.377 RESID 4 (C): HA 4.728 4.728 4.919 -0.191 RESID 4 (C): CA 57.415 57.415 56.596 0.819 RESID 4 (C): CB 41.843 41.843 29.245 12.598 RESID 4 (C): H 8.486 8.486 8.043 0.443 RESID 5 (K): N 118.790 118.790 121.197 -2.407 RESID 5 (K): HA 5.571 5.571 4.849 0.722 RESID 5 (K): CA 55.290 55.290 55.755 -0.465 RESID 5 (K): CB 34.606 34.606 34.949 -0.343 RESID 5 (K): H 8.007 8.007 8.218 -0.211 RESID 6 (K): N 121.177 121.177 120.408 0.769 RESID 6 (K): HA 4.785 4.785 4.530 0.255 RESID 6 (K): CA 55.542 55.542 56.067 -0.525 RESID 6 (K): CB 36.902 36.902 35.729 1.173 RESID 6 (K): H 9.014 9.014 8.692 0.322 RESID 7 (V): N 127.629 127.629 125.161 2.468 RESID 7 (V): HA 4.026 4.026 4.213 -0.187 RESID 7 (V): CA 63.988 63.988 61.501 2.487 RESID 7 (V): CB 33.107 33.107 32.596 0.510 RESID 7 (V): H 8.837 8.837 8.577 0.260 RESID 8 (Y): N 130.003 130.003 130.036 -0.033 RESID 8 (Y): HA 4.459 4.459 4.754 -0.295 RESID 8 (Y): CA 55.720 55.720 55.750 -0.030 RESID 8 (Y): CB 36.018 36.018 38.356 -2.338 RESID 8 (Y): H 9.251 9.251 8.377 0.874 RESID 9 (E): N 130.851 130.851 124.948 5.903 RESID 9 (E): HA 4.204 4.204 4.282 -0.078 RESID 9 (E): CA 58.517 58.517 58.395 0.122 RESID 9 (E): CB 29.391 29.391 29.568 -0.177 RESID 9 (E): H 9.072 9.072 8.366 0.706 RESID 10 (N): N 116.120 116.120 117.484 -1.364 RESID 10 (N): HA 4.438 4.438 4.599 -0.161 RESID 10 (N): CA 54.587 54.587 52.621 1.966 RESID 10 (N): CB 37.278 37.278 37.008 0.270 RESID 10 (N): H 9.301 9.301 7.606 1.695 RESID 11 (Y): N 122.436 122.436 120.216 2.220 RESID 11 (Y): HA 4.194 4.194 4.632 -0.438 RESID 11 (Y): CA 57.612 57.612 55.709 1.903 RESID 11 (Y): CB 39.467 39.467 41.965 -2.498 RESID 11 (Y): H 7.550 7.550 7.376 0.174 RESID 12 (P): HA 4.447 4.447 4.589 -0.142 RESID 12 (P): CA 62.498 62.498 62.632 -0.134 RESID 12 (P): CB 30.591 30.591 32.937 -2.346 RESID 13 (V): N 124.506 124.506 120.964 3.542 RESID 13 (V): HA 3.836 3.836 3.781 0.055 RESID 13 (V): CA 65.761 65.761 64.784 0.977 RESID 13 (V): CB 31.580 31.580 31.733 -0.153 RESID 13 (V): H 8.169 8.169 8.399 -0.230 RESID 14 (S): N 116.625 116.625 117.465 -0.840 RESID 14 (S): HA 4.206 4.206 4.399 -0.193 RESID 14 (S): CA 61.194 61.194 61.985 -0.791 RESID 14 (S): CB 62.041 62.041 62.881 -0.840 RESID 14 (S): H 8.396 8.396 8.199 0.197 RESID 15 (K): N 120.843 120.843 121.376 -0.533 RESID 15 (K): HA 4.200 4.200 4.049 0.151 RESID 15 (K): CA 59.623 59.623 59.123 0.500 RESID 15 (K): CB 32.186 32.186 32.111 0.075 RESID 15 (K): H 7.791 7.791 8.013 -0.222 RESID 16 (C): N 115.949 115.949 117.249 -1.300 RESID 16 (C): HA 4.893 4.893 4.344 0.549 RESID 16 (C): CA 56.570 56.570 61.112 -4.542 RESID 16 (C): CB 41.437 41.437 26.706 14.731 RESID 16 (C): H 7.870 7.870 7.556 0.314 RESID 17 (Q): N 117.241 117.241 117.321 -0.080 RESID 17 (Q): HA 4.274 4.274 4.095 0.179 RESID 17 (Q): CA 56.937 56.937 57.176 -0.239 RESID 17 (Q): CB 29.187 29.187 28.648 0.539 RESID 17 (Q): H 7.560 7.560 7.629 -0.069 RESID 18 (L): N 120.537 120.537 121.209 -0.672 RESID 18 (L): HA 4.440 4.440 4.132 0.308 RESID 18 (L): CA 55.448 55.448 55.398 0.051 RESID 18 (L): CB 41.837 41.837 41.066 0.770 RESID 18 (L): H 7.369 7.369 7.359 0.010 RESID 19 (R): N 121.697 121.697 122.585 -0.888 RESID 19 (R): HA 4.299 4.299 4.061 0.238 RESID 19 (R): CA 57.836 57.836 58.498 -0.662 RESID 19 (R): CB 30.392 30.392 30.213 0.179 RESID 19 (R): H 8.447 8.447 8.024 0.423 RESID 20 (I): N 116.439 116.439 116.685 -0.246 RESID 20 (I): HA 4.134 4.134 4.057 0.077 RESID 20 (I): CA 62.497 62.497 62.384 0.113 RESID 20 (I): CB 38.164 38.164 38.163 0.001 RESID 20 (I): H 7.758 7.758 7.747 0.011 RESID 21 (A): N 122.642 122.642 122.969 -0.327 RESID 21 (A): HA 4.382 4.382 4.537 -0.155 RESID 21 (A): CA 52.395 52.395 51.572 0.823 RESID 21 (A): CB 20.098 20.098 19.690 0.408 RESID 21 (A): H 7.727 7.727 7.241 0.486 RESID 22 (N): N 116.616 116.616 121.799 -5.183 RESID 22 (N): HA 4.791 4.791 4.877 -0.086 RESID 22 (N): CA 52.877 52.877 52.532 0.345 RESID 22 (N): CB 37.554 37.554 38.093 -0.539 RESID 22 (N): H 8.307 8.307 8.517 -0.210 RESID 23 (Q): N 124.357 124.357 123.316 1.041 RESID 23 (Q): HA 4.018 4.018 4.347 -0.329 RESID 23 (Q): CA 58.648 58.648 57.253 1.395 RESID 23 (Q): CB 29.399 29.399 28.617 0.782 RESID 23 (Q): H 8.542 8.542 8.214 0.328 RESID 24 (C): N 118.909 118.909 118.577 0.332 RESID 24 (C): HA 4.284 4.284 3.974 0.310 RESID 24 (C): CA 58.406 58.406 63.475 -5.069 RESID 24 (C): CB 38.776 38.776 26.727 12.049 RESID 24 (C): H 8.352 8.352 8.680 -0.328 RESID 25 (N): N 118.182 118.182 117.868 0.314 RESID 25 (N): HA 3.888 3.888 4.320 -0.432 RESID 25 (N): CA 57.672 57.672 56.478 1.194 RESID 25 (N): CB 39.773 39.773 37.406 2.367 RESID 25 (N): H 7.504 7.504 8.552 -1.048 RESID 26 (Y): N 117.354 117.354 119.339 -1.985 RESID 26 (Y): HA 3.965 3.965 4.200 -0.235 RESID 26 (Y): CA 62.162 62.162 61.445 0.717 RESID 26 (Y): CB 38.630 38.630 38.739 -0.109 RESID 26 (Y): H 7.322 7.322 7.671 -0.349 RESID 27 (D): N 119.874 119.874 120.136 -0.262 RESID 27 (D): HA 4.655 4.655 4.360 0.295 RESID 27 (D): CB 40.590 40.590 40.868 -0.278 RESID 27 (D): H 9.218 9.218 8.140 1.078 RESID 28 (C): N 119.782 119.782 119.129 0.653 RESID 28 (C): HA 4.168 4.168 3.909 0.259 RESID 28 (C): CA 60.914 60.914 62.738 -1.824 RESID 28 (C): CB 36.945 36.945 26.200 10.745 RESID 28 (C): H 9.171 9.171 8.242 0.929 RESID 29 (K): N 119.663 119.663 118.961 0.702 RESID 29 (K): HA 4.137 4.137 3.917 0.220 RESID 29 (K): CA 59.781 59.781 59.082 0.699 RESID 29 (K): CB 32.413 32.413 31.789 0.624 RESID 29 (K): H 7.546 7.546 7.476 0.070 RESID 30 (L): N 119.987 119.987 120.835 -0.848 RESID 30 (L): HA 4.111 4.111 3.833 0.278 RESID 30 (L): CA 57.672 57.672 57.870 -0.198 RESID 30 (L): CB 42.379 42.379 42.141 0.238 RESID 30 (L): H 8.226 8.226 7.598 0.628 RESID 31 (D): N 116.853 116.853 116.362 0.491 RESID 31 (D): HA 4.546 4.546 4.553 -0.007 RESID 31 (D): CA 56.266 56.266 55.367 0.899 RESID 31 (D): CB 40.478 40.478 41.190 -0.712 RESID 31 (D): H 9.019 9.019 7.798 1.221 RESID 32 (K): N 112.075 112.075 118.684 -6.609 RESID 32 (K): HA 4.549 4.549 4.181 0.368 RESID 32 (K): CA 53.465 53.465 57.566 -4.101 RESID 32 (K): CB 31.865 31.865 32.685 -0.820 RESID 32 (K): H 6.639 6.639 8.222 -1.583 RESID 33 (H): N 112.955 112.955 115.229 -2.274 RESID 33 (H): HA 4.623 4.623 4.105 0.518 RESID 33 (H): CA 56.486 56.486 55.508 0.978 RESID 33 (H): CB 25.694 25.694 28.369 -2.675 RESID 33 (H): H 7.065 7.065 8.085 -1.020 RESID 34 (A): N 120.177 120.177 119.528 0.649 RESID 34 (A): HA 4.149 4.149 3.741 0.408 RESID 34 (A): CA 50.779 50.779 52.356 -1.577 RESID 34 (A): CB 19.118 19.118 19.506 -0.388 RESID 34 (A): H 7.716 7.716 7.069 0.647 RESID 35 (R): N 116.636 116.636 117.863 -1.227 RESID 35 (R): HA 4.206 4.206 4.105 0.101 RESID 35 (R): CA 58.076 58.076 57.999 0.077 RESID 35 (R): CB 30.717 30.717 29.953 0.764 RESID 35 (R): H 8.295 8.295 8.062 0.233 RESID 36 (S): N 109.273 109.273 111.865 -2.592 RESID 36 (S): HA 4.646 4.646 4.454 0.193 RESID 36 (S): CA 57.703 57.703 58.080 -0.377 RESID 36 (S): CB 65.425 65.425 65.257 0.168 RESID 36 (S): H 8.026 8.026 7.775 0.251 RESID 37 (G): N 107.305 107.305 110.469 -3.164 RESID 37 (G): CA 47.152 47.152 44.738 2.414 RESID 37 (G): H 8.679 8.679 7.832 0.847 RESID 38 (E): N 119.065 119.065 122.236 -3.171 RESID 38 (E): HA 4.402 4.402 4.554 -0.152 RESID 38 (E): CA 55.773 55.773 54.777 0.996 RESID 38 (E): CB 32.822 32.822 34.972 -2.150 RESID 38 (E): H 8.351 8.351 8.817 -0.466 RESID 39 (C): N 121.636 121.636 117.990 3.646 RESID 39 (C): HA 5.987 5.987 5.267 0.720 RESID 39 (C): CA 56.728 56.728 57.446 -0.718 RESID 39 (C): CB 45.019 45.019 28.252 16.767 RESID 39 (C): H 8.839 8.839 8.254 0.585 RESID 40 (F): N 121.987 121.987 120.860 1.127 RESID 40 (F): HA 4.770 4.770 4.862 -0.092 RESID 40 (F): CA 56.969 56.969 55.921 1.048 RESID 40 (F): CB 43.760 43.760 42.794 0.966 RESID 40 (F): H 9.214 9.214 8.815 0.399 RESID 41 (Y): N 121.905 121.905 119.585 2.320 RESID 41 (Y): HA 4.960 4.960 4.730 0.230 RESID 41 (Y): CA 58.532 58.532 58.876 -0.344 RESID 41 (Y): CB 40.302 40.302 39.240 1.062 RESID 41 (Y): H 8.557 8.557 8.776 -0.219 RESID 42 (D): N 123.133 123.133 121.207 1.926 RESID 42 (D): HA 4.753 4.753 4.845 -0.092 RESID 42 (D): CA 52.426 52.426 52.123 0.303 RESID 42 (D): CB 41.620 41.620 41.940 -0.320 RESID 42 (D): H 8.603 8.603 8.512 0.091 RESID 43 (E): N 118.012 118.012 116.858 1.154 RESID 43 (E): HA 4.209 4.209 4.078 0.131 RESID 43 (E): CA 58.865 58.865 59.008 -0.143 RESID 43 (E): CB 29.237 29.237 29.196 0.041 RESID 43 (E): H 9.081 9.081 8.739 0.342 RESID 44 (K): N 120.047 120.047 118.151 1.896 RESID 44 (K): HA 4.444 4.444 4.366 0.078 RESID 44 (K): CA 55.661 55.661 55.115 0.546 RESID 44 (K): CB 32.039 32.039 32.672 -0.632 RESID 44 (K): H 8.162 8.162 8.121 0.041 RESID 45 (R): N 113.453 113.453 115.415 -1.962 RESID 45 (R): HA 3.663 3.663 4.086 -0.423 RESID 45 (R): CA 57.736 57.736 56.777 0.959 RESID 45 (R): CB 26.390 26.390 26.731 -0.341 RESID 45 (R): H 8.335 8.335 8.217 0.118 RESID 46 (N): N 118.207 118.207 117.780 0.427 RESID 46 (N): HA 4.982 4.982 5.024 -0.042 RESID 46 (N): CA 53.066 53.066 51.633 1.433 RESID 46 (N): CB 39.293 39.293 39.954 -0.661 RESID 46 (N): H 8.745 8.745 9.009 -0.264 RESID 47 (L): N 125.815 125.815 126.347 -0.532 RESID 47 (L): HA 4.279 4.279 4.058 0.221 RESID 47 (L): CA 55.290 55.290 55.166 0.124 RESID 47 (L): CB 43.306 43.306 41.736 1.570 RESID 47 (L): H 8.509 8.509 8.752 -0.243 RESID 48 (Q): N 120.834 120.834 121.581 -0.747 RESID 48 (Q): HA 4.736 4.736 4.656 0.080 RESID 48 (Q): CA 54.105 54.105 53.779 0.326 RESID 48 (Q): CB 32.866 32.866 33.679 -0.813 RESID 48 (Q): H 8.589 8.589 8.989 -0.400 RESID 49 (C): N 121.829 121.829 122.645 -0.816 RESID 49 (C): HA 4.858 4.858 4.466 0.392 RESID 49 (C): CA 54.955 54.955 59.303 -4.348 RESID 49 (C): CB 38.445 38.445 25.557 12.888 RESID 49 (C): H 9.247 9.247 9.012 0.235 RESID 50 (I): N 129.010 129.010 129.398 -0.388 RESID 50 (I): HA 4.386 4.386 4.430 -0.044 RESID 50 (I): CA 60.421 60.421 61.962 -1.541 RESID 50 (I): CB 38.404 38.404 38.862 -0.458 RESID 50 (I): H 8.787 8.787 7.976 0.811 RESID 51 (C): N 126.108 126.108 126.987 -0.879 RESID 51 (C): HA 5.337 5.337 4.630 0.707 RESID 51 (C): CA 51.818 51.818 58.455 -6.637 RESID 51 (C): CB 35.982 35.982 29.787 6.195 RESID 51 (C): H 8.556 8.556 9.323 -0.767 RESID 52 (D): N 122.342 122.342 119.859 2.483 RESID 52 (D): HA 5.513 5.513 4.852 0.661 RESID 52 (D): CA 52.583 52.583 53.402 -0.819 RESID 52 (D): CB 42.831 42.831 42.513 0.318 RESID 52 (D): H 8.826 8.826 8.449 0.377 RESID 53 (Y): N 125.370 125.370 123.462 1.908 RESID 53 (Y): HA 4.258 4.258 4.661 -0.403 RESID 53 (Y): CA 59.665 59.665 58.823 0.842 RESID 53 (Y): CB 38.783 38.783 39.445 -0.662 RESID 53 (Y): H 9.734 9.734 8.666 1.068 RESID 54 (C): N 120.418 120.418 121.369 -0.951 RESID 54 (C): HA 4.494 4.494 4.486 0.008 RESID 54 (C): CA 55.143 55.143 59.698 -4.555 RESID 54 (C): CB 44.382 44.382 28.719 15.663 RESID 54 (C): H 9.478 9.478 8.845 0.633 RESID 55 (E): N 121.097 121.097 120.386 0.711 RESID 55 (E): HA 4.312 4.312 4.526 -0.214 RESID 55 (E): CA 56.010 56.010 57.351 -1.341 RESID 55 (E): CB 31.014 31.014 30.675 0.339 RESID 55 (E): H 8.423 8.423 8.220 0.203 N HA C CA CB H RESID 3 (K): ----- -0.019 ----- 0.834 -0.375 ----- RESID 4 (C): -1.377 -0.191 ----- 0.819 12.598 0.443 RESID 5 (K): -2.407 0.722 ----- -0.465 -0.343 -0.211 RESID 6 (K): 0.769 0.255 ----- -0.525 1.173 0.322 RESID 7 (V): 2.468 -0.187 ----- 2.487 0.510 0.260 RESID 8 (Y): -0.033 -0.295 ----- -0.030 -2.338 0.874 RESID 9 (E): 5.903 -0.078 ----- 0.122 -0.177 0.706 RESID 10 (N): -1.364 -0.161 ----- 1.966 0.270 1.695 RESID 11 (Y): 2.220 -0.438 ----- 1.903 -2.498 0.174 RESID 12 (P): ----- -0.142 ----- -0.134 -2.346 ----- RESID 13 (V): 3.542 0.055 ----- 0.977 -0.153 -0.230 RESID 14 (S): -0.840 -0.193 ----- -0.791 -0.840 0.197 RESID 15 (K): -0.533 0.151 ----- 0.500 0.075 -0.222 RESID 16 (C): -1.300 0.549 ----- -4.542 14.731 0.314 RESID 17 (Q): -0.080 0.179 ----- -0.239 0.539 -0.069 RESID 18 (L): -0.672 0.308 ----- 0.051 0.770 0.010 RESID 19 (R): -0.888 0.238 ----- -0.662 0.179 0.423 RESID 20 (I): -0.246 0.077 ----- 0.113 0.001 0.011 RESID 21 (A): -0.327 -0.155 ----- 0.823 0.408 0.486 RESID 22 (N): -5.183 -0.086 ----- 0.345 -0.539 -0.210 RESID 23 (Q): 1.041 -0.329 ----- 1.395 0.782 0.328 RESID 24 (C): 0.332 0.310 ----- -5.069 12.049 -0.328 RESID 25 (N): 0.314 -0.432 ----- 1.194 2.367 -1.048 RESID 26 (Y): -1.985 -0.235 ----- 0.717 -0.109 -0.349 RESID 27 (D): -0.262 0.295 ----- ----- -0.278 1.078 RESID 28 (C): 0.653 0.259 ----- -1.824 10.745 0.929 RESID 29 (K): 0.702 0.220 ----- 0.699 0.624 0.070 RESID 30 (L): -0.848 0.278 ----- -0.198 0.238 0.628 RESID 31 (D): 0.491 -0.007 ----- 0.899 -0.712 1.221 RESID 32 (K): -6.609 0.368 ----- -4.101 -0.820 -1.583 RESID 33 (H): -2.274 0.518 ----- 0.978 -2.675 -1.020 RESID 34 (A): 0.649 0.408 ----- -1.577 -0.388 0.647 RESID 35 (R): -1.227 0.101 ----- 0.077 0.764 0.233 RESID 36 (S): -2.592 0.193 ----- -0.377 0.168 0.251 RESID 37 (G): -3.164 ----- ----- 2.414 ----- 0.847 RESID 38 (E): -3.171 -0.152 ----- 0.996 -2.150 -0.466 RESID 39 (C): 3.646 0.720 ----- -0.718 16.767 0.585 RESID 40 (F): 1.127 -0.092 ----- 1.048 0.966 0.399 RESID 41 (Y): 2.320 0.230 ----- -0.344 1.062 -0.219 RESID 42 (D): 1.926 -0.092 ----- 0.303 -0.320 0.091 RESID 43 (E): 1.154 0.131 ----- -0.143 0.041 0.342 RESID 44 (K): 1.896 0.078 ----- 0.546 -0.632 0.041 RESID 45 (R): -1.962 -0.423 ----- 0.959 -0.341 0.118 RESID 46 (N): 0.427 -0.042 ----- 1.433 -0.661 -0.264 RESID 47 (L): -0.532 0.221 ----- 0.124 1.570 -0.243 RESID 48 (Q): -0.747 0.080 ----- 0.326 -0.813 -0.400 RESID 49 (C): -0.816 0.392 ----- -4.348 12.888 0.235 RESID 50 (I): -0.388 -0.044 ----- -1.541 -0.458 0.811 RESID 51 (C): -0.879 0.707 ----- -6.637 6.195 -0.767 RESID 52 (D): 2.483 0.661 ----- -0.819 0.318 0.377 RESID 53 (Y): 1.908 -0.403 ----- 0.842 -0.662 1.068 RESID 54 (C): -0.951 0.008 ----- -4.555 15.663 0.633 RESID 55 (E): 0.711 -0.214 ----- -1.341 0.339 0.203 DATA CS_STAT_INFO N RMS: 2.126 ppm Count: 51 Average Difference: 0.137 +/- 2.143 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 55 Average Difference: -0.104 +/- 0.335 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.000 ppm Count: 53 Average Difference: 0.208 +/- 2.008 ppm DATA CS_STAT_INFO CB RMS: 5.170 ppm Count: 53 Average Difference: -1.761 +/- 4.908 ppm DATA CS_STAT_INFO HN RMS: 0.621 ppm Count: 51 Average Difference: -0.185 +/- 0.598 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.251 4.251 4.801 -0.550 RESID 2 (D): CA 59.484 59.484 54.208 5.276 RESID 2 (D): CB 39.412 39.412 40.902 -1.490 RESID 3 (K): HA 4.345 4.345 4.363 -0.018 RESID 3 (K): CA 57.556 57.556 56.343 1.213 RESID 3 (K): CB 32.593 32.593 32.221 0.372 RESID 4 (C): N 117.049 117.049 118.073 -1.024 RESID 4 (C): HA 4.728 4.728 4.871 -0.143 RESID 4 (C): CA 57.415 57.415 56.842 0.573 RESID 4 (C): CB 41.843 41.843 29.681 12.162 RESID 4 (C): H 8.486 8.486 7.749 0.737 RESID 5 (K): N 118.790 118.790 121.218 -2.428 RESID 5 (K): HA 5.571 5.571 4.851 0.720 RESID 5 (K): CA 55.290 55.290 55.735 -0.445 RESID 5 (K): CB 34.606 34.606 35.000 -0.394 RESID 5 (K): H 8.007 8.007 8.237 -0.230 RESID 6 (K): N 121.177 121.177 120.610 0.567 RESID 6 (K): HA 4.785 4.785 4.561 0.224 RESID 6 (K): CA 55.542 55.542 56.024 -0.482 RESID 6 (K): CB 36.902 36.902 35.487 1.415 RESID 6 (K): H 9.014 9.014 8.816 0.198 RESID 7 (V): N 127.629 127.629 124.502 3.127 RESID 7 (V): HA 4.026 4.026 4.014 0.012 RESID 7 (V): CA 63.988 63.988 62.480 1.508 RESID 7 (V): CB 33.107 33.107 32.082 1.025 RESID 7 (V): H 8.837 8.837 8.574 0.263 RESID 8 (Y): N 130.003 130.003 129.270 0.733 RESID 8 (Y): HA 4.459 4.459 4.698 -0.239 RESID 8 (Y): CA 55.720 55.720 55.366 0.354 RESID 8 (Y): CB 36.018 36.018 38.028 -2.010 RESID 8 (Y): H 9.251 9.251 8.190 1.061 RESID 9 (E): N 130.851 130.851 124.873 5.978 RESID 9 (E): HA 4.204 4.204 4.007 0.197 RESID 9 (E): CA 58.517 58.517 58.794 -0.277 RESID 9 (E): CB 29.391 29.391 29.463 -0.072 RESID 9 (E): H 9.072 9.072 8.444 0.628 RESID 10 (N): N 116.120 116.120 117.842 -1.722 RESID 10 (N): HA 4.438 4.438 4.555 -0.117 RESID 10 (N): CA 54.587 54.587 53.108 1.479 RESID 10 (N): CB 37.278 37.278 37.305 -0.027 RESID 10 (N): H 9.301 9.301 7.781 1.520 RESID 11 (Y): N 122.436 122.436 120.812 1.624 RESID 11 (Y): HA 4.194 4.194 4.641 -0.447 RESID 11 (Y): CA 57.612 57.612 55.386 2.226 RESID 11 (Y): CB 39.467 39.467 41.912 -2.445 RESID 11 (Y): H 7.550 7.550 7.591 -0.041 RESID 12 (P): HA 4.447 4.447 4.519 -0.072 RESID 12 (P): CA 62.498 62.498 62.493 0.005 RESID 12 (P): CB 30.591 30.591 32.641 -2.050 RESID 13 (V): N 124.506 124.506 122.113 2.393 RESID 13 (V): HA 3.836 3.836 3.734 0.102 RESID 13 (V): CA 65.761 65.761 64.655 1.106 RESID 13 (V): CB 31.580 31.580 31.437 0.143 RESID 13 (V): H 8.169 8.169 8.445 -0.276 RESID 14 (S): N 116.625 116.625 116.233 0.392 RESID 14 (S): HA 4.206 4.206 4.174 0.032 RESID 14 (S): CA 61.194 61.194 62.397 -1.203 RESID 14 (S): CB 62.041 62.041 62.774 -0.733 RESID 14 (S): H 8.396 8.396 8.185 0.211 RESID 15 (K): N 120.843 120.843 122.237 -1.394 RESID 15 (K): HA 4.200 4.200 3.967 0.233 RESID 15 (K): CA 59.623 59.623 59.296 0.327 RESID 15 (K): CB 32.186 32.186 32.117 0.069 RESID 15 (K): H 7.791 7.791 7.619 0.172 RESID 16 (C): N 115.949 115.949 116.423 -0.474 RESID 16 (C): HA 4.893 4.893 4.557 0.336 RESID 16 (C): CA 56.570 56.570 60.830 -4.260 RESID 16 (C): CB 41.437 41.437 26.454 14.983 RESID 16 (C): H 7.870 7.870 7.505 0.365 RESID 17 (Q): N 117.241 117.241 116.826 0.415 RESID 17 (Q): HA 4.274 4.274 4.226 0.048 RESID 17 (Q): CA 56.937 56.937 56.352 0.585 RESID 17 (Q): CB 29.187 29.187 28.851 0.337 RESID 17 (Q): H 7.560 7.560 7.564 -0.004 RESID 18 (L): N 120.537 120.537 122.217 -1.680 RESID 18 (L): HA 4.440 4.440 4.202 0.238 RESID 18 (L): CA 55.448 55.448 55.085 0.363 RESID 18 (L): CB 41.837 41.837 40.906 0.931 RESID 18 (L): H 7.369 7.369 7.496 -0.127 RESID 19 (R): N 121.697 121.697 123.452 -1.755 RESID 19 (R): HA 4.299 4.299 4.036 0.263 RESID 19 (R): CA 57.836 57.836 58.469 -0.633 RESID 19 (R): CB 30.392 30.392 30.000 0.392 RESID 19 (R): H 8.447 8.447 8.081 0.366 RESID 20 (I): N 116.439 116.439 116.237 0.202 RESID 20 (I): HA 4.134 4.134 4.069 0.065 RESID 20 (I): CA 62.497 62.497 62.342 0.155 RESID 20 (I): CB 38.164 38.164 38.172 -0.008 RESID 20 (I): H 7.758 7.758 7.772 -0.014 RESID 21 (A): N 122.642 122.642 122.847 -0.205 RESID 21 (A): HA 4.382 4.382 4.575 -0.193 RESID 21 (A): CA 52.395 52.395 51.658 0.737 RESID 21 (A): CB 20.098 20.098 19.799 0.299 RESID 21 (A): H 7.727 7.727 7.359 0.368 RESID 22 (N): N 116.616 116.616 121.916 -5.300 RESID 22 (N): HA 4.791 4.791 4.877 -0.086 RESID 22 (N): CA 52.877 52.877 52.440 0.437 RESID 22 (N): CB 37.554 37.554 38.022 -0.468 RESID 22 (N): H 8.307 8.307 8.548 -0.241 RESID 23 (Q): N 124.357 124.357 123.868 0.489 RESID 23 (Q): HA 4.018 4.018 4.290 -0.272 RESID 23 (Q): CA 58.648 58.648 57.576 1.072 RESID 23 (Q): CB 29.399 29.399 28.724 0.674 RESID 23 (Q): H 8.542 8.542 8.301 0.241 RESID 24 (C): N 118.909 118.909 119.254 -0.345 RESID 24 (C): HA 4.284 4.284 4.141 0.143 RESID 24 (C): CA 58.406 58.406 63.118 -4.713 RESID 24 (C): CB 38.776 38.776 27.016 11.760 RESID 24 (C): H 8.352 8.352 8.503 -0.151 RESID 25 (N): N 118.182 118.182 119.277 -1.095 RESID 25 (N): HA 3.888 3.888 4.261 -0.373 RESID 25 (N): CA 57.672 57.672 56.458 1.214 RESID 25 (N): CB 39.773 39.773 37.299 2.474 RESID 25 (N): H 7.504 7.504 8.466 -0.962 RESID 26 (Y): N 117.354 117.354 119.331 -1.977 RESID 26 (Y): HA 3.965 3.965 4.176 -0.211 RESID 26 (Y): CA 62.162 62.162 61.901 0.261 RESID 26 (Y): CB 38.630 38.630 38.918 -0.288 RESID 26 (Y): H 7.322 7.322 7.553 -0.231 RESID 27 (D): N 119.874 119.874 120.172 -0.298 RESID 27 (D): HA 4.655 4.655 4.321 0.334 RESID 27 (D): CB 40.590 40.590 40.924 -0.334 RESID 27 (D): H 9.218 9.218 8.261 0.957 RESID 28 (C): N 119.782 119.782 118.982 0.800 RESID 28 (C): HA 4.168 4.168 3.916 0.252 RESID 28 (C): CA 60.914 60.914 62.414 -1.500 RESID 28 (C): CB 36.945 36.945 26.267 10.678 RESID 28 (C): H 9.171 9.171 8.302 0.869 RESID 29 (K): N 119.663 119.663 119.133 0.530 RESID 29 (K): HA 4.137 4.137 3.983 0.154 RESID 29 (K): CA 59.781 59.781 59.045 0.735 RESID 29 (K): CB 32.413 32.413 31.868 0.545 RESID 29 (K): H 7.546 7.546 7.468 0.078 RESID 30 (L): N 119.987 119.987 120.926 -0.939 RESID 30 (L): HA 4.111 4.111 3.847 0.264 RESID 30 (L): CA 57.672 57.672 57.743 -0.071 RESID 30 (L): CB 42.379 42.379 42.255 0.124 RESID 30 (L): H 8.226 8.226 7.779 0.447 RESID 31 (D): N 116.853 116.853 117.469 -0.616 RESID 31 (D): HA 4.546 4.546 4.537 0.009 RESID 31 (D): CA 56.266 56.266 55.456 0.810 RESID 31 (D): CB 40.478 40.478 41.103 -0.625 RESID 31 (D): H 9.019 9.019 7.913 1.106 RESID 32 (K): N 112.075 112.075 118.555 -6.480 RESID 32 (K): HA 4.549 4.549 4.116 0.433 RESID 32 (K): CA 53.465 53.465 57.799 -4.334 RESID 32 (K): CB 31.865 31.865 32.611 -0.747 RESID 32 (K): H 6.639 6.639 8.227 -1.588 RESID 33 (H): N 112.955 112.955 114.497 -1.542 RESID 33 (H): HA 4.623 4.623 4.276 0.347 RESID 33 (H): CA 56.486 56.486 56.453 0.033 RESID 33 (H): CB 25.694 25.694 27.507 -1.813 RESID 33 (H): H 7.065 7.065 8.072 -1.007 RESID 34 (A): N 120.177 120.177 119.404 0.773 RESID 34 (A): HA 4.149 4.149 3.617 0.532 RESID 34 (A): CA 50.779 50.779 52.407 -1.627 RESID 34 (A): CB 19.118 19.118 19.530 -0.412 RESID 34 (A): H 7.716 7.716 7.074 0.642 RESID 35 (R): N 116.636 116.636 117.228 -0.592 RESID 35 (R): HA 4.206 4.206 4.086 0.120 RESID 35 (R): CA 58.076 58.076 58.182 -0.106 RESID 35 (R): CB 30.717 30.717 30.152 0.565 RESID 35 (R): H 8.295 8.295 8.049 0.246 RESID 36 (S): N 109.273 109.273 110.897 -1.624 RESID 36 (S): HA 4.646 4.646 4.411 0.235 RESID 36 (S): CA 57.703 57.703 57.955 -0.252 RESID 36 (S): CB 65.425 65.425 65.047 0.378 RESID 36 (S): H 8.026 8.026 7.949 0.077 RESID 37 (G): N 107.305 107.305 109.089 -1.784 RESID 37 (G): CA 47.152 47.152 44.792 2.360 RESID 37 (G): H 8.679 8.679 7.782 0.897 RESID 38 (E): N 119.065 119.065 122.061 -2.996 RESID 38 (E): HA 4.402 4.402 4.563 -0.161 RESID 38 (E): CA 55.773 55.773 54.811 0.962 RESID 38 (E): CB 32.822 32.822 34.904 -2.082 RESID 38 (E): H 8.351 8.351 8.866 -0.515 RESID 39 (C): N 121.636 121.636 118.396 3.240 RESID 39 (C): HA 5.987 5.987 5.428 0.559 RESID 39 (C): CA 56.728 56.728 57.636 -0.908 RESID 39 (C): CB 45.019 45.019 28.669 16.350 RESID 39 (C): H 8.839 8.839 8.273 0.566 RESID 40 (F): N 121.987 121.987 120.191 1.796 RESID 40 (F): HA 4.770 4.770 4.825 -0.055 RESID 40 (F): CA 56.969 56.969 56.557 0.412 RESID 40 (F): CB 43.760 43.760 42.856 0.904 RESID 40 (F): H 9.214 9.214 8.897 0.317 RESID 41 (Y): N 121.905 121.905 119.630 2.275 RESID 41 (Y): HA 4.960 4.960 4.642 0.318 RESID 41 (Y): CA 58.532 58.532 59.234 -0.702 RESID 41 (Y): CB 40.302 40.302 39.142 1.160 RESID 41 (Y): H 8.557 8.557 8.731 -0.174 RESID 42 (D): N 123.133 123.133 121.063 2.070 RESID 42 (D): HA 4.753 4.753 4.847 -0.094 RESID 42 (D): CA 52.426 52.426 52.933 -0.507 RESID 42 (D): CB 41.620 41.620 42.618 -0.998 RESID 42 (D): H 8.603 8.603 7.933 0.670 RESID 43 (E): N 118.012 118.012 119.446 -1.434 RESID 43 (E): HA 4.209 4.209 4.148 0.061 RESID 43 (E): CA 58.865 58.865 58.700 0.165 RESID 43 (E): CB 29.237 29.237 29.592 -0.355 RESID 43 (E): H 9.081 9.081 8.711 0.370 RESID 44 (K): N 120.047 120.047 117.510 2.537 RESID 44 (K): HA 4.444 4.444 4.437 0.007 RESID 44 (K): CA 55.661 55.661 55.401 0.260 RESID 44 (K): CB 32.039 32.039 32.821 -0.782 RESID 44 (K): H 8.162 8.162 7.726 0.436 RESID 45 (R): N 113.453 113.453 116.392 -2.939 RESID 45 (R): HA 3.663 3.663 4.137 -0.474 RESID 45 (R): CA 57.736 57.736 56.788 0.949 RESID 45 (R): CB 26.390 26.390 27.528 -1.138 RESID 45 (R): H 8.335 8.335 7.732 0.603 RESID 46 (N): N 118.207 118.207 116.586 1.621 RESID 46 (N): HA 4.982 4.982 4.947 0.035 RESID 46 (N): CA 53.066 53.066 52.010 1.056 RESID 46 (N): CB 39.293 39.293 38.957 0.336 RESID 46 (N): H 8.745 8.745 8.282 0.463 RESID 47 (L): N 125.815 125.815 126.577 -0.762 RESID 47 (L): HA 4.279 4.279 3.977 0.302 RESID 47 (L): CA 55.290 55.290 55.095 0.195 RESID 47 (L): CB 43.306 43.306 41.525 1.781 RESID 47 (L): H 8.509 8.509 8.726 -0.217 RESID 48 (Q): N 120.834 120.834 122.397 -1.563 RESID 48 (Q): HA 4.736 4.736 4.700 0.036 RESID 48 (Q): CA 54.105 54.105 53.932 0.173 RESID 48 (Q): CB 32.866 32.866 33.907 -1.041 RESID 48 (Q): H 8.589 8.589 8.956 -0.367 RESID 49 (C): N 121.829 121.829 122.939 -1.110 RESID 49 (C): HA 4.858 4.858 4.658 0.200 RESID 49 (C): CA 54.955 54.955 58.452 -3.497 RESID 49 (C): CB 38.445 38.445 25.570 12.875 RESID 49 (C): H 9.247 9.247 9.010 0.237 RESID 50 (I): N 129.010 129.010 130.100 -1.090 RESID 50 (I): HA 4.386 4.386 4.412 -0.026 RESID 50 (I): CA 60.421 60.421 62.161 -1.740 RESID 50 (I): CB 38.404 38.404 38.723 -0.319 RESID 50 (I): H 8.787 8.787 7.957 0.830 RESID 51 (C): N 126.108 126.108 127.268 -1.160 RESID 51 (C): HA 5.337 5.337 4.626 0.711 RESID 51 (C): CA 51.818 51.818 58.631 -6.813 RESID 51 (C): CB 35.982 35.982 29.441 6.541 RESID 51 (C): H 8.556 8.556 9.316 -0.760 RESID 52 (D): N 122.342 122.342 119.678 2.664 RESID 52 (D): HA 5.513 5.513 4.834 0.679 RESID 52 (D): CA 52.583 52.583 53.464 -0.881 RESID 52 (D): CB 42.831 42.831 42.649 0.182 RESID 52 (D): H 8.826 8.826 8.474 0.352 RESID 53 (Y): N 125.370 125.370 123.557 1.813 RESID 53 (Y): HA 4.258 4.258 4.584 -0.326 RESID 53 (Y): CA 59.665 59.665 58.750 0.915 RESID 53 (Y): CB 38.783 38.783 39.771 -0.988 RESID 53 (Y): H 9.734 9.734 8.667 1.067 RESID 54 (C): N 120.418 120.418 121.889 -1.471 RESID 54 (C): HA 4.494 4.494 4.473 0.021 RESID 54 (C): CA 55.143 55.143 59.614 -4.471 RESID 54 (C): CB 44.382 44.382 29.111 15.271 RESID 54 (C): H 9.478 9.478 8.844 0.634 RESID 55 (E): N 121.097 121.097 119.027 2.070 RESID 55 (E): HA 4.312 4.312 4.443 -0.131 RESID 55 (E): CA 56.010 56.010 56.109 -0.099 RESID 55 (E): CB 31.014 31.014 31.980 -0.966 RESID 55 (E): H 8.423 8.423 7.953 0.470 N HA C CA CB H RESID 3 (K): ----- -0.018 ----- 1.213 0.372 ----- RESID 4 (C): -1.024 -0.143 ----- 0.573 12.162 0.737 RESID 5 (K): -2.428 0.720 ----- -0.445 -0.394 -0.230 RESID 6 (K): 0.567 0.224 ----- -0.482 1.415 0.198 RESID 7 (V): 3.127 0.012 ----- 1.508 1.025 0.263 RESID 8 (Y): 0.733 -0.239 ----- 0.354 -2.010 1.061 RESID 9 (E): 5.978 0.197 ----- -0.277 -0.072 0.628 RESID 10 (N): -1.722 -0.117 ----- 1.479 -0.027 1.520 RESID 11 (Y): 1.624 -0.447 ----- 2.226 -2.445 -0.041 RESID 12 (P): ----- -0.072 ----- 0.005 -2.050 ----- RESID 13 (V): 2.393 0.102 ----- 1.106 0.143 -0.276 RESID 14 (S): 0.392 0.032 ----- -1.203 -0.733 0.211 RESID 15 (K): -1.394 0.233 ----- 0.327 0.069 0.172 RESID 16 (C): -0.474 0.336 ----- -4.260 14.983 0.365 RESID 17 (Q): 0.415 0.048 ----- 0.585 0.337 -0.004 RESID 18 (L): -1.680 0.238 ----- 0.363 0.931 -0.127 RESID 19 (R): -1.755 0.263 ----- -0.633 0.392 0.366 RESID 20 (I): 0.202 0.065 ----- 0.155 -0.008 -0.014 RESID 21 (A): -0.205 -0.193 ----- 0.737 0.299 0.368 RESID 22 (N): -5.300 -0.086 ----- 0.437 -0.468 -0.241 RESID 23 (Q): 0.489 -0.272 ----- 1.072 0.674 0.241 RESID 24 (C): -0.345 0.143 ----- -4.713 11.760 -0.151 RESID 25 (N): -1.095 -0.373 ----- 1.214 2.474 -0.962 RESID 26 (Y): -1.977 -0.211 ----- 0.261 -0.288 -0.231 RESID 27 (D): -0.298 0.334 ----- ----- -0.334 0.957 RESID 28 (C): 0.800 0.252 ----- -1.500 10.678 0.869 RESID 29 (K): 0.530 0.154 ----- 0.735 0.545 0.078 RESID 30 (L): -0.939 0.264 ----- -0.071 0.124 0.447 RESID 31 (D): -0.616 0.009 ----- 0.810 -0.625 1.106 RESID 32 (K): -6.480 0.433 ----- -4.334 -0.747 -1.588 RESID 33 (H): -1.542 0.347 ----- 0.033 -1.813 -1.007 RESID 34 (A): 0.773 0.532 ----- -1.627 -0.412 0.642 RESID 35 (R): -0.592 0.120 ----- -0.106 0.565 0.246 RESID 36 (S): -1.624 0.235 ----- -0.252 0.378 0.077 RESID 37 (G): -1.784 ----- ----- 2.360 ----- 0.897 RESID 38 (E): -2.996 -0.161 ----- 0.962 -2.082 -0.515 RESID 39 (C): 3.240 0.559 ----- -0.908 16.350 0.566 RESID 40 (F): 1.796 -0.055 ----- 0.412 0.904 0.317 RESID 41 (Y): 2.275 0.318 ----- -0.702 1.160 -0.174 RESID 42 (D): 2.070 -0.094 ----- -0.507 -0.998 0.670 RESID 43 (E): -1.434 0.061 ----- 0.165 -0.355 0.370 RESID 44 (K): 2.537 0.007 ----- 0.260 -0.782 0.436 RESID 45 (R): -2.939 -0.474 ----- 0.949 -1.138 0.603 RESID 46 (N): 1.621 0.035 ----- 1.056 0.336 0.463 RESID 47 (L): -0.762 0.302 ----- 0.195 1.781 -0.217 RESID 48 (Q): -1.563 0.036 ----- 0.173 -1.041 -0.367 RESID 49 (C): -1.110 0.200 ----- -3.497 12.875 0.237 RESID 50 (I): -1.090 -0.026 ----- -1.740 -0.319 0.830 RESID 51 (C): -1.160 0.711 ----- -6.813 6.541 -0.760 RESID 52 (D): 2.664 0.679 ----- -0.881 0.182 0.352 RESID 53 (Y): 1.813 -0.326 ----- 0.915 -0.988 1.067 RESID 54 (C): -1.471 0.021 ----- -4.471 15.271 0.634 RESID 55 (E): 2.070 -0.131 ----- -0.099 -0.966 0.470 DATA CS_STAT_INFO N RMS: 2.149 ppm Count: 51 Average Difference: 0.190 +/- 2.162 ppm DATA CS_STAT_INFO HA RMS: 0.334 ppm Count: 55 Average Difference: -0.104 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.971 ppm Count: 53 Average Difference: 0.219 +/- 1.977 ppm DATA CS_STAT_INFO CB RMS: 5.109 ppm Count: 53 Average Difference: -1.739 +/- 4.850 ppm DATA CS_STAT_INFO HN RMS: 0.620 ppm Count: 51 Average Difference: -0.227 +/- 0.583 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.251 4.251 4.783 -0.532 RESID 2 (D): CA 59.484 59.484 54.032 5.452 RESID 2 (D): CB 39.412 39.412 39.746 -0.334 RESID 3 (K): HA 4.345 4.345 4.416 -0.071 RESID 3 (K): CA 57.556 57.556 56.298 1.258 RESID 3 (K): CB 32.593 32.593 32.459 0.134 RESID 4 (C): N 117.049 117.049 118.794 -1.745 RESID 4 (C): HA 4.728 4.728 4.955 -0.227 RESID 4 (C): CA 57.415 57.415 57.426 -0.011 RESID 4 (C): CB 41.843 41.843 29.540 12.303 RESID 4 (C): H 8.486 8.486 7.997 0.489 RESID 5 (K): N 118.790 118.790 121.129 -2.339 RESID 5 (K): HA 5.571 5.571 4.781 0.790 RESID 5 (K): CA 55.290 55.290 55.735 -0.445 RESID 5 (K): CB 34.606 34.606 34.874 -0.268 RESID 5 (K): H 8.007 8.007 8.180 -0.173 RESID 6 (K): N 121.177 121.177 120.590 0.587 RESID 6 (K): HA 4.785 4.785 4.578 0.207 RESID 6 (K): CA 55.542 55.542 56.144 -0.602 RESID 6 (K): CB 36.902 36.902 35.583 1.319 RESID 6 (K): H 9.014 9.014 8.731 0.283 RESID 7 (V): N 127.629 127.629 124.535 3.094 RESID 7 (V): HA 4.026 4.026 4.058 -0.032 RESID 7 (V): CA 63.988 63.988 62.783 1.205 RESID 7 (V): CB 33.107 33.107 32.512 0.595 RESID 7 (V): H 8.837 8.837 8.585 0.252 RESID 8 (Y): N 130.003 130.003 128.874 1.129 RESID 8 (Y): HA 4.459 4.459 4.682 -0.223 RESID 8 (Y): CA 55.720 55.720 55.139 0.581 RESID 8 (Y): CB 36.018 36.018 36.610 -0.592 RESID 8 (Y): H 9.251 9.251 8.367 0.884 RESID 9 (E): N 130.851 130.851 123.013 7.838 RESID 9 (E): HA 4.204 4.204 4.115 0.089 RESID 9 (E): CA 58.517 58.517 59.275 -0.758 RESID 9 (E): CB 29.391 29.391 29.691 -0.300 RESID 9 (E): H 9.072 9.072 8.187 0.885 RESID 10 (N): N 116.120 116.120 118.079 -1.959 RESID 10 (N): HA 4.438 4.438 4.845 -0.407 RESID 10 (N): CA 54.587 54.587 52.833 1.754 RESID 10 (N): CB 37.278 37.278 37.960 -0.682 RESID 10 (N): H 9.301 9.301 8.616 0.685 RESID 11 (Y): N 122.436 122.436 120.238 2.198 RESID 11 (Y): HA 4.194 4.194 4.417 -0.223 RESID 11 (Y): CA 57.612 57.612 55.536 2.076 RESID 11 (Y): CB 39.467 39.467 41.782 -2.315 RESID 11 (Y): H 7.550 7.550 7.501 0.049 RESID 12 (P): HA 4.447 4.447 4.573 -0.126 RESID 12 (P): CA 62.498 62.498 62.628 -0.130 RESID 12 (P): CB 30.591 30.591 32.853 -2.262 RESID 13 (V): N 124.506 124.506 121.074 3.432 RESID 13 (V): HA 3.836 3.836 3.774 0.062 RESID 13 (V): CA 65.761 65.761 64.708 1.053 RESID 13 (V): CB 31.580 31.580 31.746 -0.166 RESID 13 (V): H 8.169 8.169 8.407 -0.238 RESID 14 (S): N 116.625 116.625 117.518 -0.893 RESID 14 (S): HA 4.206 4.206 4.382 -0.176 RESID 14 (S): CA 61.194 61.194 62.050 -0.856 RESID 14 (S): CB 62.041 62.041 62.782 -0.741 RESID 14 (S): H 8.396 8.396 8.258 0.138 RESID 15 (K): N 120.843 120.843 121.565 -0.722 RESID 15 (K): HA 4.200 4.200 4.015 0.185 RESID 15 (K): CA 59.623 59.623 59.191 0.432 RESID 15 (K): CB 32.186 32.186 32.071 0.115 RESID 15 (K): H 7.791 7.791 7.769 0.022 RESID 16 (C): N 115.949 115.949 118.124 -2.175 RESID 16 (C): HA 4.893 4.893 4.444 0.449 RESID 16 (C): CA 56.570 56.570 61.613 -5.043 RESID 16 (C): CB 41.437 41.437 26.538 14.899 RESID 16 (C): H 7.870 7.870 7.665 0.205 RESID 17 (Q): N 117.241 117.241 118.802 -1.561 RESID 17 (Q): HA 4.274 4.274 4.052 0.222 RESID 17 (Q): CA 56.937 56.937 57.510 -0.573 RESID 17 (Q): CB 29.187 29.187 28.590 0.597 RESID 17 (Q): H 7.560 7.560 7.778 -0.218 RESID 18 (L): N 120.537 120.537 121.535 -0.998 RESID 18 (L): HA 4.440 4.440 4.138 0.302 RESID 18 (L): CA 55.448 55.448 55.120 0.328 RESID 18 (L): CB 41.837 41.837 40.862 0.975 RESID 18 (L): H 7.369 7.369 7.425 -0.056 RESID 19 (R): N 121.697 121.697 122.412 -0.715 RESID 19 (R): HA 4.299 4.299 4.020 0.279 RESID 19 (R): CA 57.836 57.836 58.425 -0.589 RESID 19 (R): CB 30.392 30.392 30.006 0.386 RESID 19 (R): H 8.447 8.447 8.114 0.333 RESID 20 (I): N 116.439 116.439 116.328 0.111 RESID 20 (I): HA 4.134 4.134 4.060 0.074 RESID 20 (I): CA 62.497 62.497 62.343 0.154 RESID 20 (I): CB 38.164 38.164 38.131 0.033 RESID 20 (I): H 7.758 7.758 7.758 0.000 RESID 21 (A): N 122.642 122.642 122.844 -0.202 RESID 21 (A): HA 4.382 4.382 4.542 -0.160 RESID 21 (A): CA 52.395 52.395 51.617 0.778 RESID 21 (A): CB 20.098 20.098 19.759 0.339 RESID 21 (A): H 7.727 7.727 7.338 0.389 RESID 22 (N): N 116.616 116.616 121.845 -5.229 RESID 22 (N): HA 4.791 4.791 4.683 0.108 RESID 22 (N): CA 52.877 52.877 52.441 0.436 RESID 22 (N): CB 37.554 37.554 37.971 -0.417 RESID 22 (N): H 8.307 8.307 8.508 -0.201 RESID 23 (Q): N 124.357 124.357 122.976 1.381 RESID 23 (Q): HA 4.018 4.018 4.307 -0.289 RESID 23 (Q): CA 58.648 58.648 57.781 0.867 RESID 23 (Q): CB 29.399 29.399 28.565 0.834 RESID 23 (Q): H 8.542 8.542 8.104 0.438 RESID 24 (C): N 118.909 118.909 118.904 0.005 RESID 24 (C): HA 4.284 4.284 4.061 0.223 RESID 24 (C): CA 58.406 58.406 62.411 -4.005 RESID 24 (C): CB 38.776 38.776 26.802 11.974 RESID 24 (C): H 8.352 8.352 8.724 -0.372 RESID 25 (N): N 118.182 118.182 119.819 -1.637 RESID 25 (N): HA 3.888 3.888 4.299 -0.411 RESID 25 (N): CA 57.672 57.672 56.781 0.891 RESID 25 (N): CB 39.773 39.773 37.207 2.566 RESID 25 (N): H 7.504 7.504 8.475 -0.971 RESID 26 (Y): N 117.354 117.354 120.151 -2.797 RESID 26 (Y): HA 3.965 3.965 4.221 -0.256 RESID 26 (Y): CA 62.162 62.162 61.256 0.906 RESID 26 (Y): CB 38.630 38.630 38.630 -0.000 RESID 26 (Y): H 7.322 7.322 7.596 -0.274 RESID 27 (D): N 119.874 119.874 120.142 -0.268 RESID 27 (D): HA 4.655 4.655 4.348 0.307 RESID 27 (D): CB 40.590 40.590 41.183 -0.593 RESID 27 (D): H 9.218 9.218 8.187 1.031 RESID 28 (C): N 119.782 119.782 118.952 0.830 RESID 28 (C): HA 4.168 4.168 4.084 0.084 RESID 28 (C): CA 60.914 60.914 62.621 -1.707 RESID 28 (C): CB 36.945 36.945 26.388 10.557 RESID 28 (C): H 9.171 9.171 8.521 0.650 RESID 29 (K): N 119.663 119.663 118.597 1.066 RESID 29 (K): HA 4.137 4.137 3.855 0.282 RESID 29 (K): CA 59.781 59.781 59.049 0.732 RESID 29 (K): CB 32.413 32.413 31.784 0.629 RESID 29 (K): H 7.546 7.546 7.442 0.104 RESID 30 (L): N 119.987 119.987 119.423 0.564 RESID 30 (L): HA 4.111 4.111 3.833 0.278 RESID 30 (L): CA 57.672 57.672 58.333 -0.661 RESID 30 (L): CB 42.379 42.379 42.093 0.286 RESID 30 (L): H 8.226 8.226 7.523 0.703 RESID 31 (D): N 116.853 116.853 116.598 0.255 RESID 31 (D): HA 4.546 4.546 4.661 -0.115 RESID 31 (D): CA 56.266 56.266 55.818 0.448 RESID 31 (D): CB 40.478 40.478 41.802 -1.324 RESID 31 (D): H 9.019 9.019 7.865 1.154 RESID 32 (K): N 112.075 112.075 119.100 -7.025 RESID 32 (K): HA 4.549 4.549 4.154 0.395 RESID 32 (K): CA 53.465 53.465 57.642 -4.177 RESID 32 (K): CB 31.865 31.865 32.496 -0.631 RESID 32 (K): H 6.639 6.639 8.290 -1.651 RESID 33 (H): N 112.955 112.955 113.454 -0.499 RESID 33 (H): HA 4.623 4.623 4.152 0.471 RESID 33 (H): CA 56.486 56.486 56.698 -0.212 RESID 33 (H): CB 25.694 25.694 27.668 -1.974 RESID 33 (H): H 7.065 7.065 8.083 -1.018 RESID 34 (A): N 120.177 120.177 119.396 0.781 RESID 34 (A): HA 4.149 4.149 3.688 0.461 RESID 34 (A): CA 50.779 50.779 52.490 -1.711 RESID 34 (A): CB 19.118 19.118 19.456 -0.338 RESID 34 (A): H 7.716 7.716 7.056 0.660 RESID 35 (R): N 116.636 116.636 117.047 -0.411 RESID 35 (R): HA 4.206 4.206 4.124 0.082 RESID 35 (R): CA 58.076 58.076 58.386 -0.310 RESID 35 (R): CB 30.717 30.717 30.113 0.603 RESID 35 (R): H 8.295 8.295 8.039 0.256 RESID 36 (S): N 109.273 109.273 111.903 -2.630 RESID 36 (S): HA 4.646 4.646 4.517 0.129 RESID 36 (S): CA 57.703 57.703 57.861 -0.159 RESID 36 (S): CB 65.425 65.425 65.034 0.391 RESID 36 (S): H 8.026 8.026 8.011 0.015 RESID 37 (G): N 107.305 107.305 111.093 -3.788 RESID 37 (G): CA 47.152 47.152 44.851 2.301 RESID 37 (G): H 8.679 8.679 7.833 0.846 RESID 38 (E): N 119.065 119.065 122.359 -3.294 RESID 38 (E): HA 4.402 4.402 4.560 -0.158 RESID 38 (E): CA 55.773 55.773 54.750 1.023 RESID 38 (E): CB 32.822 32.822 34.946 -2.124 RESID 38 (E): H 8.351 8.351 8.869 -0.518 RESID 39 (C): N 121.636 121.636 118.523 3.113 RESID 39 (C): HA 5.987 5.987 5.344 0.643 RESID 39 (C): CA 56.728 56.728 57.717 -0.989 RESID 39 (C): CB 45.019 45.019 28.441 16.578 RESID 39 (C): H 8.839 8.839 8.282 0.557 RESID 40 (F): N 121.987 121.987 120.387 1.600 RESID 40 (F): HA 4.770 4.770 4.785 -0.015 RESID 40 (F): CA 56.969 56.969 56.524 0.445 RESID 40 (F): CB 43.760 43.760 42.914 0.846 RESID 40 (F): H 9.214 9.214 8.810 0.404 RESID 41 (Y): N 121.905 121.905 118.951 2.954 RESID 41 (Y): HA 4.960 4.960 4.643 0.317 RESID 41 (Y): CA 58.532 58.532 59.013 -0.481 RESID 41 (Y): CB 40.302 40.302 39.255 1.047 RESID 41 (Y): H 8.557 8.557 8.663 -0.106 RESID 42 (D): N 123.133 123.133 121.090 2.043 RESID 42 (D): HA 4.753 4.753 4.830 -0.077 RESID 42 (D): CA 52.426 52.426 52.981 -0.555 RESID 42 (D): CB 41.620 41.620 42.694 -1.073 RESID 42 (D): H 8.603 8.603 8.019 0.584 RESID 43 (E): N 118.012 118.012 119.949 -1.937 RESID 43 (E): HA 4.209 4.209 4.147 0.062 RESID 43 (E): CA 58.865 58.865 58.951 -0.086 RESID 43 (E): CB 29.237 29.237 29.568 -0.331 RESID 43 (E): H 9.081 9.081 8.714 0.367 RESID 44 (K): N 120.047 120.047 117.176 2.871 RESID 44 (K): HA 4.444 4.444 4.361 0.083 RESID 44 (K): CA 55.661 55.661 55.648 0.013 RESID 44 (K): CB 32.039 32.039 32.492 -0.453 RESID 44 (K): H 8.162 8.162 7.962 0.200 RESID 45 (R): N 113.453 113.453 115.779 -2.326 RESID 45 (R): HA 3.663 3.663 4.063 -0.400 RESID 45 (R): CA 57.736 57.736 56.792 0.944 RESID 45 (R): CB 26.390 26.390 27.548 -1.158 RESID 45 (R): H 8.335 8.335 7.742 0.593 RESID 46 (N): N 118.207 118.207 117.087 1.120 RESID 46 (N): HA 4.982 4.982 4.937 0.045 RESID 46 (N): CA 53.066 53.066 52.087 0.979 RESID 46 (N): CB 39.293 39.293 38.650 0.643 RESID 46 (N): H 8.745 8.745 8.295 0.450 RESID 47 (L): N 125.815 125.815 127.038 -1.223 RESID 47 (L): HA 4.279 4.279 4.042 0.237 RESID 47 (L): CA 55.290 55.290 54.917 0.373 RESID 47 (L): CB 43.306 43.306 41.605 1.702 RESID 47 (L): H 8.509 8.509 8.825 -0.317 RESID 48 (Q): N 120.834 120.834 122.216 -1.382 RESID 48 (Q): HA 4.736 4.736 4.703 0.033 RESID 48 (Q): CA 54.105 54.105 53.812 0.293 RESID 48 (Q): CB 32.866 32.866 33.803 -0.937 RESID 48 (Q): H 8.589 8.589 8.858 -0.269 RESID 49 (C): N 121.829 121.829 123.030 -1.201 RESID 49 (C): HA 4.858 4.858 4.562 0.296 RESID 49 (C): CA 54.955 54.955 58.720 -3.765 RESID 49 (C): CB 38.445 38.445 25.472 12.973 RESID 49 (C): H 9.247 9.247 9.045 0.202 RESID 50 (I): N 129.010 129.010 130.259 -1.249 RESID 50 (I): HA 4.386 4.386 4.456 -0.070 RESID 50 (I): CA 60.421 60.421 61.921 -1.500 RESID 50 (I): CB 38.404 38.404 38.919 -0.515 RESID 50 (I): H 8.787 8.787 7.956 0.831 RESID 51 (C): N 126.108 126.108 127.137 -1.029 RESID 51 (C): HA 5.337 5.337 4.656 0.681 RESID 51 (C): CA 51.818 51.818 58.588 -6.770 RESID 51 (C): CB 35.982 35.982 29.691 6.291 RESID 51 (C): H 8.556 8.556 9.315 -0.759 RESID 52 (D): N 122.342 122.342 119.697 2.645 RESID 52 (D): HA 5.513 5.513 4.834 0.679 RESID 52 (D): CA 52.583 52.583 53.443 -0.860 RESID 52 (D): CB 42.831 42.831 42.699 0.132 RESID 52 (D): H 8.826 8.826 8.467 0.359 RESID 53 (Y): N 125.370 125.370 123.718 1.652 RESID 53 (Y): HA 4.258 4.258 4.573 -0.315 RESID 53 (Y): CA 59.665 59.665 58.748 0.917 RESID 53 (Y): CB 38.783 38.783 39.601 -0.818 RESID 53 (Y): H 9.734 9.734 8.633 1.101 RESID 54 (C): N 120.418 120.418 121.031 -0.613 RESID 54 (C): HA 4.494 4.494 4.384 0.110 RESID 54 (C): CA 55.143 55.143 59.758 -4.615 RESID 54 (C): CB 44.382 44.382 28.594 15.788 RESID 54 (C): H 9.478 9.478 8.685 0.793 RESID 55 (E): N 121.097 121.097 120.450 0.647 RESID 55 (E): HA 4.312 4.312 4.286 0.026 RESID 55 (E): CA 56.010 56.010 57.339 -1.329 RESID 55 (E): CB 31.014 31.014 30.470 0.544 RESID 55 (E): H 8.423 8.423 8.350 0.073 N HA C CA CB H RESID 3 (K): ----- -0.071 ----- 1.258 0.134 ----- RESID 4 (C): -1.745 -0.227 ----- -0.011 12.303 0.489 RESID 5 (K): -2.339 0.790 ----- -0.445 -0.268 -0.173 RESID 6 (K): 0.587 0.207 ----- -0.602 1.319 0.283 RESID 7 (V): 3.094 -0.032 ----- 1.205 0.595 0.252 RESID 8 (Y): 1.129 -0.223 ----- 0.581 -0.592 0.884 RESID 9 (E): 7.838 0.089 ----- -0.758 -0.300 0.885 RESID 10 (N): -1.959 -0.407 ----- 1.754 -0.682 0.685 RESID 11 (Y): 2.198 -0.223 ----- 2.076 -2.315 0.049 RESID 12 (P): ----- -0.126 ----- -0.130 -2.262 ----- RESID 13 (V): 3.432 0.062 ----- 1.053 -0.166 -0.238 RESID 14 (S): -0.893 -0.176 ----- -0.856 -0.741 0.138 RESID 15 (K): -0.722 0.185 ----- 0.432 0.115 0.022 RESID 16 (C): -2.175 0.449 ----- -5.043 14.899 0.205 RESID 17 (Q): -1.561 0.222 ----- -0.573 0.597 -0.218 RESID 18 (L): -0.998 0.302 ----- 0.328 0.975 -0.056 RESID 19 (R): -0.715 0.279 ----- -0.589 0.386 0.333 RESID 20 (I): 0.111 0.074 ----- 0.154 0.033 0.000 RESID 21 (A): -0.202 -0.160 ----- 0.778 0.339 0.389 RESID 22 (N): -5.229 0.108 ----- 0.436 -0.417 -0.201 RESID 23 (Q): 1.381 -0.289 ----- 0.867 0.834 0.438 RESID 24 (C): 0.005 0.223 ----- -4.005 11.974 -0.372 RESID 25 (N): -1.637 -0.411 ----- 0.891 2.566 -0.971 RESID 26 (Y): -2.797 -0.256 ----- 0.906 -0.000 -0.274 RESID 27 (D): -0.268 0.307 ----- ----- -0.593 1.031 RESID 28 (C): 0.830 0.084 ----- -1.707 10.557 0.650 RESID 29 (K): 1.066 0.282 ----- 0.732 0.629 0.104 RESID 30 (L): 0.564 0.278 ----- -0.661 0.286 0.703 RESID 31 (D): 0.255 -0.115 ----- 0.448 -1.324 1.154 RESID 32 (K): -7.025 0.395 ----- -4.177 -0.631 -1.651 RESID 33 (H): -0.499 0.471 ----- -0.212 -1.974 -1.018 RESID 34 (A): 0.781 0.461 ----- -1.711 -0.338 0.660 RESID 35 (R): -0.411 0.082 ----- -0.310 0.603 0.256 RESID 36 (S): -2.630 0.129 ----- -0.159 0.391 0.015 RESID 37 (G): -3.788 ----- ----- 2.301 ----- 0.846 RESID 38 (E): -3.294 -0.158 ----- 1.023 -2.124 -0.518 RESID 39 (C): 3.113 0.643 ----- -0.989 16.578 0.557 RESID 40 (F): 1.600 -0.015 ----- 0.445 0.846 0.404 RESID 41 (Y): 2.954 0.317 ----- -0.481 1.047 -0.106 RESID 42 (D): 2.043 -0.077 ----- -0.555 -1.073 0.584 RESID 43 (E): -1.937 0.062 ----- -0.086 -0.331 0.367 RESID 44 (K): 2.871 0.083 ----- 0.013 -0.453 0.200 RESID 45 (R): -2.326 -0.400 ----- 0.944 -1.158 0.593 RESID 46 (N): 1.120 0.045 ----- 0.979 0.643 0.450 RESID 47 (L): -1.223 0.237 ----- 0.373 1.702 -0.317 RESID 48 (Q): -1.382 0.033 ----- 0.293 -0.937 -0.269 RESID 49 (C): -1.201 0.296 ----- -3.765 12.973 0.202 RESID 50 (I): -1.249 -0.070 ----- -1.500 -0.515 0.831 RESID 51 (C): -1.029 0.681 ----- -6.770 6.291 -0.759 RESID 52 (D): 2.645 0.679 ----- -0.860 0.132 0.359 RESID 53 (Y): 1.652 -0.315 ----- 0.917 -0.818 1.101 RESID 54 (C): -0.613 0.110 ----- -4.615 15.788 0.793 RESID 55 (E): 0.647 0.026 ----- -1.329 0.544 0.073 DATA CS_STAT_INFO N RMS: 2.417 ppm Count: 51 Average Difference: 0.195 +/- 2.433 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 55 Average Difference: -0.107 +/- 0.329 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.994 ppm Count: 53 Average Difference: 0.307 +/- 1.989 ppm DATA CS_STAT_INFO CB RMS: 5.150 ppm Count: 53 Average Difference: -1.806 +/- 4.869 ppm DATA CS_STAT_INFO HN RMS: 0.592 ppm Count: 51 Average Difference: -0.193 +/- 0.565 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.251 4.251 4.730 -0.479 RESID 2 (D): CA 59.484 59.484 53.868 5.616 RESID 2 (D): CB 39.412 39.412 41.476 -2.064 RESID 3 (K): HA 4.345 4.345 4.133 0.212 RESID 3 (K): CA 57.556 57.556 57.395 0.161 RESID 3 (K): CB 32.593 32.593 32.779 -0.186 RESID 4 (C): N 117.049 117.049 117.371 -0.322 RESID 4 (C): HA 4.728 4.728 4.847 -0.119 RESID 4 (C): CA 57.415 57.415 56.192 1.223 RESID 4 (C): CB 41.843 41.843 29.419 12.424 RESID 4 (C): H 8.486 8.486 7.730 0.756 RESID 5 (K): N 118.790 118.790 121.146 -2.356 RESID 5 (K): HA 5.571 5.571 4.944 0.627 RESID 5 (K): CA 55.290 55.290 55.628 -0.338 RESID 5 (K): CB 34.606 34.606 35.031 -0.425 RESID 5 (K): H 8.007 8.007 8.261 -0.254 RESID 6 (K): N 121.177 121.177 120.398 0.779 RESID 6 (K): HA 4.785 4.785 4.578 0.207 RESID 6 (K): CA 55.542 55.542 55.851 -0.309 RESID 6 (K): CB 36.902 36.902 35.465 1.437 RESID 6 (K): H 9.014 9.014 8.827 0.187 RESID 7 (V): N 127.629 127.629 123.953 3.676 RESID 7 (V): HA 4.026 4.026 4.109 -0.083 RESID 7 (V): CA 63.988 63.988 61.974 2.014 RESID 7 (V): CB 33.107 33.107 33.083 0.024 RESID 7 (V): H 8.837 8.837 8.541 0.296 RESID 8 (Y): N 130.003 130.003 128.747 1.256 RESID 8 (Y): HA 4.459 4.459 4.726 -0.267 RESID 8 (Y): CA 55.720 55.720 55.506 0.214 RESID 8 (Y): CB 36.018 36.018 37.910 -1.892 RESID 8 (Y): H 9.251 9.251 7.959 1.292 RESID 9 (E): N 130.851 130.851 124.626 6.225 RESID 9 (E): HA 4.204 4.204 4.524 -0.320 RESID 9 (E): CA 58.517 58.517 58.350 0.167 RESID 9 (E): CB 29.391 29.391 29.858 -0.467 RESID 9 (E): H 9.072 9.072 8.422 0.650 RESID 10 (N): N 116.120 116.120 117.314 -1.194 RESID 10 (N): HA 4.438 4.438 4.905 -0.467 RESID 10 (N): CA 54.587 54.587 53.089 1.498 RESID 10 (N): CB 37.278 37.278 38.216 -0.938 RESID 10 (N): H 9.301 9.301 8.449 0.852 RESID 11 (Y): N 122.436 122.436 121.495 0.941 RESID 11 (Y): HA 4.194 4.194 4.504 -0.310 RESID 11 (Y): CA 57.612 57.612 55.395 2.217 RESID 11 (Y): CB 39.467 39.467 41.382 -1.915 RESID 11 (Y): H 7.550 7.550 7.514 0.036 RESID 12 (P): HA 4.447 4.447 4.540 -0.093 RESID 12 (P): CA 62.498 62.498 62.508 -0.010 RESID 12 (P): CB 30.591 30.591 32.831 -2.240 RESID 13 (V): N 124.506 124.506 121.531 2.975 RESID 13 (V): HA 3.836 3.836 3.945 -0.109 RESID 13 (V): CA 65.761 65.761 64.542 1.219 RESID 13 (V): CB 31.580 31.580 31.496 0.084 RESID 13 (V): H 8.169 8.169 8.437 -0.268 RESID 14 (S): N 116.625 116.625 116.627 -0.002 RESID 14 (S): HA 4.206 4.206 4.211 -0.005 RESID 14 (S): CA 61.194 61.194 61.737 -0.543 RESID 14 (S): CB 62.041 62.041 62.475 -0.434 RESID 14 (S): H 8.396 8.396 8.239 0.157 RESID 15 (K): N 120.843 120.843 121.582 -0.739 RESID 15 (K): HA 4.200 4.200 4.014 0.186 RESID 15 (K): CA 59.623 59.623 59.245 0.378 RESID 15 (K): CB 32.186 32.186 32.184 0.001 RESID 15 (K): H 7.791 7.791 7.996 -0.205 RESID 16 (C): N 115.949 115.949 115.150 0.799 RESID 16 (C): HA 4.893 4.893 4.513 0.380 RESID 16 (C): CA 56.570 56.570 60.442 -3.872 RESID 16 (C): CB 41.437 41.437 26.419 15.018 RESID 16 (C): H 7.870 7.870 7.626 0.244 RESID 17 (Q): N 117.241 117.241 117.114 0.127 RESID 17 (Q): HA 4.274 4.274 4.264 0.010 RESID 17 (Q): CA 56.937 56.937 55.985 0.952 RESID 17 (Q): CB 29.187 29.187 29.001 0.186 RESID 17 (Q): H 7.560 7.560 7.633 -0.073 RESID 18 (L): N 120.537 120.537 121.987 -1.450 RESID 18 (L): HA 4.440 4.440 4.195 0.245 RESID 18 (L): CA 55.448 55.448 55.068 0.380 RESID 18 (L): CB 41.837 41.837 40.863 0.974 RESID 18 (L): H 7.369 7.369 7.486 -0.117 RESID 19 (R): N 121.697 121.697 123.176 -1.479 RESID 19 (R): HA 4.299 4.299 4.005 0.294 RESID 19 (R): CA 57.836 57.836 59.126 -1.290 RESID 19 (R): CB 30.392 30.392 30.258 0.134 RESID 19 (R): H 8.447 8.447 8.028 0.419 RESID 20 (I): N 116.439 116.439 116.247 0.192 RESID 20 (I): HA 4.134 4.134 4.041 0.093 RESID 20 (I): CA 62.497 62.497 62.339 0.158 RESID 20 (I): CB 38.164 38.164 38.196 -0.032 RESID 20 (I): H 7.758 7.758 7.800 -0.042 RESID 21 (A): N 122.642 122.642 122.826 -0.184 RESID 21 (A): HA 4.382 4.382 4.562 -0.180 RESID 21 (A): CA 52.395 52.395 51.663 0.732 RESID 21 (A): CB 20.098 20.098 19.785 0.313 RESID 21 (A): H 7.727 7.727 7.338 0.389 RESID 22 (N): N 116.616 116.616 121.899 -5.283 RESID 22 (N): HA 4.791 4.791 4.702 0.089 RESID 22 (N): CA 52.877 52.877 52.494 0.383 RESID 22 (N): CB 37.554 37.554 38.026 -0.472 RESID 22 (N): H 8.307 8.307 8.540 -0.233 RESID 23 (Q): N 124.357 124.357 122.855 1.502 RESID 23 (Q): HA 4.018 4.018 4.346 -0.328 RESID 23 (Q): CA 58.648 58.648 57.564 1.084 RESID 23 (Q): CB 29.399 29.399 28.699 0.700 RESID 23 (Q): H 8.542 8.542 8.130 0.412 RESID 24 (C): N 118.909 118.909 118.871 0.038 RESID 24 (C): HA 4.284 4.284 4.146 0.138 RESID 24 (C): CA 58.406 58.406 63.276 -4.870 RESID 24 (C): CB 38.776 38.776 26.640 12.136 RESID 24 (C): H 8.352 8.352 8.669 -0.317 RESID 25 (N): N 118.182 118.182 118.163 0.019 RESID 25 (N): HA 3.888 3.888 4.288 -0.400 RESID 25 (N): CA 57.672 57.672 56.845 0.827 RESID 25 (N): CB 39.773 39.773 37.581 2.192 RESID 25 (N): H 7.504 7.504 8.510 -1.006 RESID 26 (Y): N 117.354 117.354 120.228 -2.874 RESID 26 (Y): HA 3.965 3.965 4.181 -0.216 RESID 26 (Y): CA 62.162 62.162 61.875 0.287 RESID 26 (Y): CB 38.630 38.630 38.878 -0.248 RESID 26 (Y): H 7.322 7.322 7.590 -0.268 RESID 27 (D): N 119.874 119.874 120.105 -0.231 RESID 27 (D): HA 4.655 4.655 4.434 0.221 RESID 27 (D): CB 40.590 40.590 40.941 -0.351 RESID 27 (D): H 9.218 9.218 8.203 1.015 RESID 28 (C): N 119.782 119.782 119.073 0.709 RESID 28 (C): HA 4.168 4.168 4.069 0.099 RESID 28 (C): CA 60.914 60.914 62.717 -1.803 RESID 28 (C): CB 36.945 36.945 26.248 10.697 RESID 28 (C): H 9.171 9.171 8.271 0.900 RESID 29 (K): N 119.663 119.663 118.463 1.200 RESID 29 (K): HA 4.137 4.137 3.897 0.240 RESID 29 (K): CA 59.781 59.781 58.993 0.788 RESID 29 (K): CB 32.413 32.413 31.665 0.748 RESID 29 (K): H 7.546 7.546 7.444 0.102 RESID 30 (L): N 119.987 119.987 120.560 -0.573 RESID 30 (L): HA 4.111 4.111 3.971 0.140 RESID 30 (L): CA 57.672 57.672 57.839 -0.167 RESID 30 (L): CB 42.379 42.379 41.315 1.064 RESID 30 (L): H 8.226 8.226 7.567 0.659 RESID 31 (D): N 116.853 116.853 117.307 -0.454 RESID 31 (D): HA 4.546 4.546 4.704 -0.158 RESID 31 (D): CA 56.266 56.266 55.774 0.492 RESID 31 (D): CB 40.478 40.478 41.797 -1.319 RESID 31 (D): H 9.019 9.019 7.870 1.149 RESID 32 (K): N 112.075 112.075 118.494 -6.419 RESID 32 (K): HA 4.549 4.549 4.206 0.343 RESID 32 (K): CA 53.465 53.465 57.773 -4.308 RESID 32 (K): CB 31.865 31.865 32.630 -0.765 RESID 32 (K): H 6.639 6.639 8.441 -1.802 RESID 33 (H): N 112.955 112.955 114.823 -1.868 RESID 33 (H): HA 4.623 4.623 4.193 0.430 RESID 33 (H): CA 56.486 56.486 56.207 0.279 RESID 33 (H): CB 25.694 25.694 28.363 -2.669 RESID 33 (H): H 7.065 7.065 8.103 -1.038 RESID 34 (A): N 120.177 120.177 118.875 1.302 RESID 34 (A): HA 4.149 4.149 3.768 0.381 RESID 34 (A): CA 50.779 50.779 52.447 -1.668 RESID 34 (A): CB 19.118 19.118 19.715 -0.597 RESID 34 (A): H 7.716 7.716 6.987 0.729 RESID 35 (R): N 116.636 116.636 117.083 -0.447 RESID 35 (R): HA 4.206 4.206 3.989 0.217 RESID 35 (R): CA 58.076 58.076 59.883 -1.807 RESID 35 (R): CB 30.717 30.717 30.417 0.300 RESID 35 (R): H 8.295 8.295 8.202 0.093 RESID 36 (S): N 109.273 109.273 111.795 -2.522 RESID 36 (S): HA 4.646 4.646 4.466 0.180 RESID 36 (S): CA 57.703 57.703 58.297 -0.594 RESID 36 (S): CB 65.425 65.425 65.536 -0.111 RESID 36 (S): H 8.026 8.026 8.136 -0.110 RESID 37 (G): N 107.305 107.305 111.134 -3.829 RESID 37 (G): CA 47.152 47.152 44.850 2.301 RESID 37 (G): H 8.679 8.679 7.855 0.824 RESID 38 (E): N 119.065 119.065 122.307 -3.242 RESID 38 (E): HA 4.402 4.402 4.551 -0.149 RESID 38 (E): CA 55.773 55.773 54.804 0.969 RESID 38 (E): CB 32.822 32.822 34.904 -2.082 RESID 38 (E): H 8.351 8.351 8.856 -0.505 RESID 39 (C): N 121.636 121.636 118.288 3.348 RESID 39 (C): HA 5.987 5.987 5.423 0.564 RESID 39 (C): CA 56.728 56.728 57.573 -0.845 RESID 39 (C): CB 45.019 45.019 28.744 16.275 RESID 39 (C): H 8.839 8.839 8.241 0.598 RESID 40 (F): N 121.987 121.987 120.128 1.859 RESID 40 (F): HA 4.770 4.770 4.787 -0.017 RESID 40 (F): CA 56.969 56.969 56.582 0.387 RESID 40 (F): CB 43.760 43.760 42.856 0.904 RESID 40 (F): H 9.214 9.214 8.889 0.325 RESID 41 (Y): N 121.905 121.905 119.791 2.114 RESID 41 (Y): HA 4.960 4.960 4.593 0.367 RESID 41 (Y): CA 58.532 58.532 59.037 -0.505 RESID 41 (Y): CB 40.302 40.302 39.172 1.130 RESID 41 (Y): H 8.557 8.557 8.755 -0.198 RESID 42 (D): N 123.133 123.133 120.379 2.754 RESID 42 (D): HA 4.753 4.753 4.788 -0.035 RESID 42 (D): CA 52.426 52.426 52.051 0.375 RESID 42 (D): CB 41.620 41.620 42.354 -0.734 RESID 42 (D): H 8.603 8.603 8.378 0.225 RESID 43 (E): N 118.012 118.012 118.265 -0.253 RESID 43 (E): HA 4.209 4.209 4.119 0.090 RESID 43 (E): CA 58.865 58.865 58.949 -0.084 RESID 43 (E): CB 29.237 29.237 29.507 -0.270 RESID 43 (E): H 9.081 9.081 8.760 0.321 RESID 44 (K): N 120.047 120.047 116.747 3.300 RESID 44 (K): HA 4.444 4.444 4.347 0.097 RESID 44 (K): CA 55.661 55.661 55.568 0.093 RESID 44 (K): CB 32.039 32.039 31.725 0.314 RESID 44 (K): H 8.162 8.162 8.447 -0.285 RESID 45 (R): N 113.453 113.453 115.506 -2.053 RESID 45 (R): HA 3.663 3.663 4.089 -0.426 RESID 45 (R): CA 57.736 57.736 57.159 0.577 RESID 45 (R): CB 26.390 26.390 27.011 -0.621 RESID 45 (R): H 8.335 8.335 8.057 0.278 RESID 46 (N): N 118.207 118.207 117.574 0.633 RESID 46 (N): HA 4.982 4.982 5.028 -0.046 RESID 46 (N): CA 53.066 53.066 51.683 1.383 RESID 46 (N): CB 39.293 39.293 39.991 -0.698 RESID 46 (N): H 8.745 8.745 9.043 -0.298 RESID 47 (L): N 125.815 125.815 126.821 -1.006 RESID 47 (L): HA 4.279 4.279 4.011 0.268 RESID 47 (L): CA 55.290 55.290 55.176 0.114 RESID 47 (L): CB 43.306 43.306 41.380 1.926 RESID 47 (L): H 8.509 8.509 8.766 -0.257 RESID 48 (Q): N 120.834 120.834 122.010 -1.176 RESID 48 (Q): HA 4.736 4.736 4.653 0.083 RESID 48 (Q): CA 54.105 54.105 54.131 -0.026 RESID 48 (Q): CB 32.866 32.866 32.998 -0.132 RESID 48 (Q): H 8.589 8.589 8.989 -0.400 RESID 49 (C): N 121.829 121.829 122.582 -0.753 RESID 49 (C): HA 4.858 4.858 4.475 0.383 RESID 49 (C): CA 54.955 54.955 58.938 -3.983 RESID 49 (C): CB 38.445 38.445 25.386 13.059 RESID 49 (C): H 9.247 9.247 8.986 0.261 RESID 50 (I): N 129.010 129.010 128.392 0.618 RESID 50 (I): HA 4.386 4.386 4.295 0.091 RESID 50 (I): CA 60.421 60.421 62.064 -1.643 RESID 50 (I): CB 38.404 38.404 38.725 -0.321 RESID 50 (I): H 8.787 8.787 7.858 0.929 RESID 51 (C): N 126.108 126.108 128.166 -2.058 RESID 51 (C): HA 5.337 5.337 4.634 0.703 RESID 51 (C): CA 51.818 51.818 59.121 -7.303 RESID 51 (C): CB 35.982 35.982 29.451 6.531 RESID 51 (C): H 8.556 8.556 9.177 -0.621 RESID 52 (D): N 122.342 122.342 120.843 1.499 RESID 52 (D): HA 5.513 5.513 4.821 0.692 RESID 52 (D): CA 52.583 52.583 53.822 -1.239 RESID 52 (D): CB 42.831 42.831 42.301 0.530 RESID 52 (D): H 8.826 8.826 8.600 0.226 RESID 53 (Y): N 125.370 125.370 123.277 2.093 RESID 53 (Y): HA 4.258 4.258 4.636 -0.378 RESID 53 (Y): CA 59.665 59.665 59.047 0.618 RESID 53 (Y): CB 38.783 38.783 39.329 -0.546 RESID 53 (Y): H 9.734 9.734 8.705 1.029 RESID 54 (C): N 120.418 120.418 121.357 -0.939 RESID 54 (C): HA 4.494 4.494 4.369 0.125 RESID 54 (C): CA 55.143 55.143 59.795 -4.652 RESID 54 (C): CB 44.382 44.382 28.644 15.738 RESID 54 (C): H 9.478 9.478 8.889 0.589 RESID 55 (E): N 121.097 121.097 119.208 1.889 RESID 55 (E): HA 4.312 4.312 4.361 -0.049 RESID 55 (E): CA 56.010 56.010 55.300 0.710 RESID 55 (E): CB 31.014 31.014 33.144 -2.130 RESID 55 (E): H 8.423 8.423 7.749 0.674 N HA C CA CB H RESID 3 (K): ----- 0.212 ----- 0.161 -0.186 ----- RESID 4 (C): -0.322 -0.119 ----- 1.223 12.424 0.756 RESID 5 (K): -2.356 0.627 ----- -0.338 -0.425 -0.254 RESID 6 (K): 0.779 0.207 ----- -0.309 1.437 0.187 RESID 7 (V): 3.676 -0.083 ----- 2.014 0.024 0.296 RESID 8 (Y): 1.256 -0.267 ----- 0.214 -1.892 1.292 RESID 9 (E): 6.225 -0.320 ----- 0.167 -0.467 0.650 RESID 10 (N): -1.194 -0.467 ----- 1.498 -0.938 0.852 RESID 11 (Y): 0.941 -0.310 ----- 2.217 -1.915 0.036 RESID 12 (P): ----- -0.093 ----- -0.010 -2.240 ----- RESID 13 (V): 2.975 -0.109 ----- 1.219 0.084 -0.268 RESID 14 (S): -0.002 -0.005 ----- -0.543 -0.434 0.157 RESID 15 (K): -0.739 0.186 ----- 0.378 0.001 -0.205 RESID 16 (C): 0.799 0.380 ----- -3.872 15.018 0.244 RESID 17 (Q): 0.127 0.010 ----- 0.952 0.186 -0.073 RESID 18 (L): -1.450 0.245 ----- 0.380 0.974 -0.117 RESID 19 (R): -1.479 0.294 ----- -1.290 0.134 0.419 RESID 20 (I): 0.192 0.093 ----- 0.158 -0.032 -0.042 RESID 21 (A): -0.184 -0.180 ----- 0.732 0.313 0.389 RESID 22 (N): -5.283 0.089 ----- 0.383 -0.472 -0.233 RESID 23 (Q): 1.502 -0.328 ----- 1.084 0.700 0.412 RESID 24 (C): 0.038 0.138 ----- -4.870 12.136 -0.317 RESID 25 (N): 0.019 -0.400 ----- 0.827 2.192 -1.006 RESID 26 (Y): -2.874 -0.216 ----- 0.287 -0.248 -0.268 RESID 27 (D): -0.231 0.221 ----- ----- -0.351 1.015 RESID 28 (C): 0.709 0.099 ----- -1.803 10.697 0.900 RESID 29 (K): 1.200 0.240 ----- 0.788 0.748 0.102 RESID 30 (L): -0.573 0.140 ----- -0.167 1.064 0.659 RESID 31 (D): -0.454 -0.158 ----- 0.492 -1.319 1.149 RESID 32 (K): -6.419 0.343 ----- -4.308 -0.765 -1.802 RESID 33 (H): -1.868 0.430 ----- 0.279 -2.669 -1.038 RESID 34 (A): 1.302 0.381 ----- -1.668 -0.597 0.729 RESID 35 (R): -0.447 0.217 ----- -1.807 0.300 0.093 RESID 36 (S): -2.522 0.180 ----- -0.594 -0.111 -0.110 RESID 37 (G): -3.829 ----- ----- 2.301 ----- 0.824 RESID 38 (E): -3.242 -0.149 ----- 0.969 -2.082 -0.505 RESID 39 (C): 3.348 0.564 ----- -0.845 16.275 0.598 RESID 40 (F): 1.859 -0.017 ----- 0.387 0.904 0.325 RESID 41 (Y): 2.114 0.367 ----- -0.505 1.130 -0.198 RESID 42 (D): 2.754 -0.035 ----- 0.375 -0.734 0.225 RESID 43 (E): -0.253 0.090 ----- -0.084 -0.270 0.321 RESID 44 (K): 3.300 0.097 ----- 0.093 0.314 -0.285 RESID 45 (R): -2.053 -0.426 ----- 0.577 -0.621 0.278 RESID 46 (N): 0.633 -0.046 ----- 1.383 -0.698 -0.298 RESID 47 (L): -1.006 0.268 ----- 0.114 1.926 -0.257 RESID 48 (Q): -1.176 0.083 ----- -0.026 -0.132 -0.400 RESID 49 (C): -0.753 0.383 ----- -3.983 13.059 0.261 RESID 50 (I): 0.618 0.091 ----- -1.643 -0.321 0.929 RESID 51 (C): -2.058 0.703 ----- -7.303 6.531 -0.621 RESID 52 (D): 1.499 0.692 ----- -1.239 0.530 0.226 RESID 53 (Y): 2.093 -0.378 ----- 0.618 -0.546 1.029 RESID 54 (C): -0.939 0.125 ----- -4.652 15.738 0.589 RESID 55 (E): 1.889 -0.049 ----- 0.710 -2.130 0.674 DATA CS_STAT_INFO N RMS: 2.244 ppm Count: 51 Average Difference: 0.036 +/- 2.266 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 55 Average Difference: -0.092 +/- 0.326 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.063 ppm Count: 53 Average Difference: 0.250 +/- 2.067 ppm DATA CS_STAT_INFO CB RMS: 5.181 ppm Count: 53 Average Difference: -1.701 +/- 4.941 ppm DATA CS_STAT_INFO HN RMS: 0.615 ppm Count: 51 Average Difference: -0.163 +/- 0.599 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.251 4.251 4.810 -0.559 RESID 2 (D): CA 59.484 59.484 54.526 4.958 RESID 2 (D): CB 39.412 39.412 41.861 -2.449 RESID 3 (K): HA 4.345 4.345 4.334 0.011 RESID 3 (K): CA 57.556 57.556 56.829 0.727 RESID 3 (K): CB 32.593 32.593 33.143 -0.550 RESID 4 (C): N 117.049 117.049 120.572 -3.523 RESID 4 (C): HA 4.728 4.728 4.835 -0.107 RESID 4 (C): CA 57.415 57.415 57.254 0.161 RESID 4 (C): CB 41.843 41.843 28.965 12.878 RESID 4 (C): H 8.486 8.486 8.385 0.101 RESID 5 (K): N 118.790 118.790 120.993 -2.203 RESID 5 (K): HA 5.571 5.571 4.893 0.678 RESID 5 (K): CA 55.290 55.290 55.551 -0.261 RESID 5 (K): CB 34.606 34.606 35.215 -0.609 RESID 5 (K): H 8.007 8.007 8.338 -0.332 RESID 6 (K): N 121.177 121.177 120.667 0.510 RESID 6 (K): HA 4.785 4.785 4.645 0.140 RESID 6 (K): CA 55.542 55.542 56.056 -0.514 RESID 6 (K): CB 36.902 36.902 35.715 1.187 RESID 6 (K): H 9.014 9.014 8.863 0.151 RESID 7 (V): N 127.629 127.629 124.636 2.993 RESID 7 (V): HA 4.026 4.026 3.964 0.062 RESID 7 (V): CA 63.988 63.988 63.138 0.850 RESID 7 (V): CB 33.107 33.107 32.385 0.722 RESID 7 (V): H 8.837 8.837 8.625 0.212 RESID 8 (Y): N 130.003 130.003 129.097 0.906 RESID 8 (Y): HA 4.459 4.459 4.713 -0.254 RESID 8 (Y): CA 55.720 55.720 55.211 0.509 RESID 8 (Y): CB 36.018 36.018 37.733 -1.715 RESID 8 (Y): H 9.251 9.251 8.346 0.905 RESID 9 (E): N 130.851 130.851 123.979 6.872 RESID 9 (E): HA 4.204 4.204 4.221 -0.017 RESID 9 (E): CA 58.517 58.517 58.700 -0.183 RESID 9 (E): CB 29.391 29.391 29.510 -0.119 RESID 9 (E): H 9.072 9.072 8.376 0.696 RESID 10 (N): N 116.120 116.120 117.897 -1.777 RESID 10 (N): HA 4.438 4.438 4.550 -0.112 RESID 10 (N): CA 54.587 54.587 52.985 1.602 RESID 10 (N): CB 37.278 37.278 37.447 -0.169 RESID 10 (N): H 9.301 9.301 7.792 1.509 RESID 11 (Y): N 122.436 122.436 120.860 1.576 RESID 11 (Y): HA 4.194 4.194 4.633 -0.439 RESID 11 (Y): CA 57.612 57.612 55.427 2.185 RESID 11 (Y): CB 39.467 39.467 41.862 -2.395 RESID 11 (Y): H 7.550 7.550 7.636 -0.086 RESID 12 (P): HA 4.447 4.447 4.517 -0.070 RESID 12 (P): CA 62.498 62.498 62.504 -0.006 RESID 12 (P): CB 30.591 30.591 32.603 -2.012 RESID 13 (V): N 124.506 124.506 122.041 2.465 RESID 13 (V): HA 3.836 3.836 3.767 0.069 RESID 13 (V): CA 65.761 65.761 64.733 1.028 RESID 13 (V): CB 31.580 31.580 31.352 0.227 RESID 13 (V): H 8.169 8.169 8.482 -0.313 RESID 14 (S): N 116.625 116.625 116.691 -0.066 RESID 14 (S): HA 4.206 4.206 4.202 0.004 RESID 14 (S): CA 61.194 61.194 61.781 -0.587 RESID 14 (S): CB 62.041 62.041 62.372 -0.331 RESID 14 (S): H 8.396 8.396 8.259 0.137 RESID 15 (K): N 120.843 120.843 122.042 -1.199 RESID 15 (K): HA 4.200 4.200 3.996 0.204 RESID 15 (K): CA 59.623 59.623 59.258 0.365 RESID 15 (K): CB 32.186 32.186 32.133 0.053 RESID 15 (K): H 7.791 7.791 7.742 0.049 RESID 16 (C): N 115.949 115.949 117.336 -1.387 RESID 16 (C): HA 4.893 4.893 4.504 0.389 RESID 16 (C): CA 56.570 56.570 61.177 -4.607 RESID 16 (C): CB 41.437 41.437 26.453 14.984 RESID 16 (C): H 7.870 7.870 7.525 0.345 RESID 17 (Q): N 117.241 117.241 116.910 0.331 RESID 17 (Q): HA 4.274 4.274 4.123 0.151 RESID 17 (Q): CA 56.937 56.937 56.986 -0.049 RESID 17 (Q): CB 29.187 29.187 28.705 0.482 RESID 17 (Q): H 7.560 7.560 7.694 -0.134 RESID 18 (L): N 120.537 120.537 121.836 -1.299 RESID 18 (L): HA 4.440 4.440 4.208 0.232 RESID 18 (L): CA 55.448 55.448 54.909 0.539 RESID 18 (L): CB 41.837 41.837 40.822 1.015 RESID 18 (L): H 7.369 7.369 7.394 -0.025 RESID 19 (R): N 121.697 121.697 121.388 0.309 RESID 19 (R): HA 4.299 4.299 3.961 0.338 RESID 19 (R): CA 57.836 57.836 58.857 -1.021 RESID 19 (R): CB 30.392 30.392 30.202 0.190 RESID 19 (R): H 8.447 8.447 7.877 0.570 RESID 20 (I): N 116.439 116.439 119.056 -2.617 RESID 20 (I): HA 4.134 4.134 4.073 0.061 RESID 20 (I): CA 62.497 62.497 62.315 0.183 RESID 20 (I): CB 38.164 38.164 37.162 1.002 RESID 20 (I): H 7.758 7.758 7.800 -0.042 RESID 21 (A): N 122.642 122.642 123.287 -0.645 RESID 21 (A): HA 4.382 4.382 4.482 -0.100 RESID 21 (A): CA 52.395 52.395 50.844 1.551 RESID 21 (A): CB 20.098 20.098 17.893 2.205 RESID 21 (A): H 7.727 7.727 7.880 -0.153 RESID 22 (N): N 116.616 116.616 120.895 -4.279 RESID 22 (N): HA 4.791 4.791 4.768 0.023 RESID 22 (N): CA 52.877 52.877 52.803 0.073 RESID 22 (N): CB 37.554 37.554 38.221 -0.667 RESID 22 (N): H 8.307 8.307 8.445 -0.138 RESID 23 (Q): N 124.357 124.357 123.557 0.800 RESID 23 (Q): HA 4.018 4.018 4.290 -0.272 RESID 23 (Q): CA 58.648 58.648 57.599 1.049 RESID 23 (Q): CB 29.399 29.399 28.718 0.681 RESID 23 (Q): H 8.542 8.542 8.256 0.286 RESID 24 (C): N 118.909 118.909 119.046 -0.137 RESID 24 (C): HA 4.284 4.284 4.080 0.204 RESID 24 (C): CA 58.406 58.406 62.921 -4.515 RESID 24 (C): CB 38.776 38.776 26.996 11.780 RESID 24 (C): H 8.352 8.352 8.522 -0.170 RESID 25 (N): N 118.182 118.182 119.157 -0.975 RESID 25 (N): HA 3.888 3.888 4.351 -0.463 RESID 25 (N): CA 57.672 57.672 56.527 1.145 RESID 25 (N): CB 39.773 39.773 37.286 2.487 RESID 25 (N): H 7.504 7.504 8.478 -0.974 RESID 26 (Y): N 117.354 117.354 119.226 -1.872 RESID 26 (Y): HA 3.965 3.965 4.206 -0.241 RESID 26 (Y): CA 62.162 62.162 61.645 0.517 RESID 26 (Y): CB 38.630 38.630 38.825 -0.195 RESID 26 (Y): H 7.322 7.322 7.604 -0.282 RESID 27 (D): N 119.874 119.874 120.191 -0.317 RESID 27 (D): HA 4.655 4.655 4.306 0.349 RESID 27 (D): CB 40.590 40.590 41.082 -0.492 RESID 27 (D): H 9.218 9.218 8.210 1.008 RESID 28 (C): N 119.782 119.782 119.059 0.723 RESID 28 (C): HA 4.168 4.168 3.918 0.250 RESID 28 (C): CA 60.914 60.914 62.436 -1.522 RESID 28 (C): CB 36.945 36.945 26.258 10.687 RESID 28 (C): H 9.171 9.171 8.376 0.795 RESID 29 (K): N 119.663 119.663 119.155 0.508 RESID 29 (K): HA 4.137 4.137 3.998 0.139 RESID 29 (K): CA 59.781 59.781 59.121 0.660 RESID 29 (K): CB 32.413 32.413 31.854 0.559 RESID 29 (K): H 7.546 7.546 7.500 0.046 RESID 30 (L): N 119.987 119.987 120.805 -0.818 RESID 30 (L): HA 4.111 4.111 3.781 0.330 RESID 30 (L): CA 57.672 57.672 57.841 -0.169 RESID 30 (L): CB 42.379 42.379 42.148 0.231 RESID 30 (L): H 8.226 8.226 7.639 0.587 RESID 31 (D): N 116.853 116.853 115.790 1.063 RESID 31 (D): HA 4.546 4.546 4.570 -0.024 RESID 31 (D): CA 56.266 56.266 55.624 0.642 RESID 31 (D): CB 40.478 40.478 41.143 -0.665 RESID 31 (D): H 9.019 9.019 7.710 1.309 RESID 32 (K): N 112.075 112.075 118.044 -5.969 RESID 32 (K): HA 4.549 4.549 4.139 0.410 RESID 32 (K): CA 53.465 53.465 57.621 -4.156 RESID 32 (K): CB 31.865 31.865 32.612 -0.747 RESID 32 (K): H 6.639 6.639 8.210 -1.571 RESID 33 (H): N 112.955 112.955 114.793 -1.838 RESID 33 (H): HA 4.623 4.623 4.172 0.451 RESID 33 (H): CA 56.486 56.486 55.239 1.247 RESID 33 (H): CB 25.694 25.694 28.418 -2.724 RESID 33 (H): H 7.065 7.065 8.081 -1.016 RESID 34 (A): N 120.177 120.177 119.360 0.817 RESID 34 (A): HA 4.149 4.149 3.734 0.415 RESID 34 (A): CA 50.779 50.779 52.480 -1.701 RESID 34 (A): CB 19.118 19.118 19.624 -0.506 RESID 34 (A): H 7.716 7.716 7.164 0.552 RESID 35 (R): N 116.636 116.636 117.402 -0.766 RESID 35 (R): HA 4.206 4.206 4.073 0.133 RESID 35 (R): CA 58.076 58.076 59.898 -1.822 RESID 35 (R): CB 30.717 30.717 30.699 0.018 RESID 35 (R): H 8.295 8.295 7.959 0.336 RESID 36 (S): N 109.273 109.273 110.682 -1.409 RESID 36 (S): HA 4.646 4.646 4.566 0.080 RESID 36 (S): CA 57.703 57.703 57.800 -0.097 RESID 36 (S): CB 65.425 65.425 64.919 0.506 RESID 36 (S): H 8.026 8.026 7.951 0.075 RESID 37 (G): N 107.305 107.305 110.727 -3.422 RESID 37 (G): CA 47.152 47.152 44.889 2.263 RESID 37 (G): H 8.679 8.679 8.022 0.657 RESID 38 (E): N 119.065 119.065 122.330 -3.265 RESID 38 (E): HA 4.402 4.402 4.579 -0.177 RESID 38 (E): CA 55.773 55.773 54.761 1.012 RESID 38 (E): CB 32.822 32.822 34.945 -2.123 RESID 38 (E): H 8.351 8.351 8.895 -0.544 RESID 39 (C): N 121.636 121.636 118.117 3.519 RESID 39 (C): HA 5.987 5.987 5.162 0.825 RESID 39 (C): CA 56.728 56.728 57.695 -0.967 RESID 39 (C): CB 45.019 45.019 28.213 16.806 RESID 39 (C): H 8.839 8.839 8.292 0.547 RESID 40 (F): N 121.987 121.987 120.850 1.137 RESID 40 (F): HA 4.770 4.770 4.885 -0.115 RESID 40 (F): CA 56.969 56.969 55.862 1.107 RESID 40 (F): CB 43.760 43.760 42.780 0.980 RESID 40 (F): H 9.214 9.214 8.731 0.483 RESID 41 (Y): N 121.905 121.905 119.000 2.905 RESID 41 (Y): HA 4.960 4.960 4.562 0.398 RESID 41 (Y): CA 58.532 58.532 59.323 -0.791 RESID 41 (Y): CB 40.302 40.302 39.202 1.100 RESID 41 (Y): H 8.557 8.557 8.755 -0.198 RESID 42 (D): N 123.133 123.133 121.457 1.676 RESID 42 (D): HA 4.753 4.753 4.869 -0.116 RESID 42 (D): CA 52.426 52.426 53.126 -0.700 RESID 42 (D): CB 41.620 41.620 42.908 -1.288 RESID 42 (D): H 8.603 8.603 8.368 0.235 RESID 43 (E): N 118.012 118.012 118.924 -0.912 RESID 43 (E): HA 4.209 4.209 4.183 0.026 RESID 43 (E): CA 58.865 58.865 58.538 0.327 RESID 43 (E): CB 29.237 29.237 29.645 -0.408 RESID 43 (E): H 9.081 9.081 8.715 0.366 RESID 44 (K): N 120.047 120.047 117.421 2.626 RESID 44 (K): HA 4.444 4.444 4.400 0.044 RESID 44 (K): CA 55.661 55.661 55.617 0.043 RESID 44 (K): CB 32.039 32.039 32.357 -0.318 RESID 44 (K): H 8.162 8.162 8.083 0.079 RESID 45 (R): N 113.453 113.453 116.583 -3.130 RESID 45 (R): HA 3.663 3.663 4.139 -0.476 RESID 45 (R): CA 57.736 57.736 56.746 0.990 RESID 45 (R): CB 26.390 26.390 27.636 -1.246 RESID 45 (R): H 8.335 8.335 7.751 0.584 RESID 46 (N): N 118.207 118.207 117.136 1.071 RESID 46 (N): HA 4.982 4.982 4.950 0.032 RESID 46 (N): CA 53.066 53.066 51.831 1.235 RESID 46 (N): CB 39.293 39.293 39.089 0.204 RESID 46 (N): H 8.745 8.745 8.298 0.447 RESID 47 (L): N 125.815 125.815 127.189 -1.374 RESID 47 (L): HA 4.279 4.279 4.011 0.268 RESID 47 (L): CA 55.290 55.290 55.260 0.030 RESID 47 (L): CB 43.306 43.306 41.630 1.676 RESID 47 (L): H 8.509 8.509 8.870 -0.361 RESID 48 (Q): N 120.834 120.834 121.937 -1.103 RESID 48 (Q): HA 4.736 4.736 4.714 0.022 RESID 48 (Q): CA 54.105 54.105 53.567 0.538 RESID 48 (Q): CB 32.866 32.866 33.729 -0.863 RESID 48 (Q): H 8.589 8.589 8.877 -0.288 RESID 49 (C): N 121.829 121.829 123.517 -1.688 RESID 49 (C): HA 4.858 4.858 4.603 0.255 RESID 49 (C): CA 54.955 54.955 58.823 -3.868 RESID 49 (C): CB 38.445 38.445 25.612 12.833 RESID 49 (C): H 9.247 9.247 9.057 0.190 RESID 50 (I): N 129.010 129.010 130.184 -1.174 RESID 50 (I): HA 4.386 4.386 4.472 -0.086 RESID 50 (I): CA 60.421 60.421 61.944 -1.523 RESID 50 (I): CB 38.404 38.404 39.016 -0.612 RESID 50 (I): H 8.787 8.787 7.967 0.820 RESID 51 (C): N 126.108 126.108 127.556 -1.448 RESID 51 (C): HA 5.337 5.337 4.646 0.691 RESID 51 (C): CA 51.818 51.818 58.476 -6.658 RESID 51 (C): CB 35.982 35.982 29.684 6.298 RESID 51 (C): H 8.556 8.556 9.347 -0.791 RESID 52 (D): N 122.342 122.342 120.688 1.654 RESID 52 (D): HA 5.513 5.513 4.979 0.534 RESID 52 (D): CA 52.583 52.583 54.179 -1.596 RESID 52 (D): CB 42.831 42.831 42.988 -0.157 RESID 52 (D): H 8.826 8.826 8.504 0.322 RESID 53 (Y): N 125.370 125.370 123.517 1.853 RESID 53 (Y): HA 4.258 4.258 4.588 -0.330 RESID 53 (Y): CA 59.665 59.665 59.070 0.595 RESID 53 (Y): CB 38.783 38.783 38.959 -0.176 RESID 53 (Y): H 9.734 9.734 8.745 0.989 RESID 54 (C): N 120.418 120.418 120.679 -0.261 RESID 54 (C): HA 4.494 4.494 4.433 0.061 RESID 54 (C): CA 55.143 55.143 59.701 -4.558 RESID 54 (C): CB 44.382 44.382 29.386 14.996 RESID 54 (C): H 9.478 9.478 8.882 0.596 RESID 55 (E): N 121.097 121.097 118.431 2.666 RESID 55 (E): HA 4.312 4.312 3.996 0.316 RESID 55 (E): CA 56.010 56.010 57.245 -1.235 RESID 55 (E): CB 31.014 31.014 29.879 1.135 RESID 55 (E): H 8.423 8.423 7.978 0.445 N HA C CA CB H RESID 3 (K): ----- 0.011 ----- 0.727 -0.550 ----- RESID 4 (C): -3.523 -0.107 ----- 0.161 12.878 0.101 RESID 5 (K): -2.203 0.678 ----- -0.261 -0.609 -0.332 RESID 6 (K): 0.510 0.140 ----- -0.514 1.187 0.151 RESID 7 (V): 2.993 0.062 ----- 0.850 0.722 0.212 RESID 8 (Y): 0.906 -0.254 ----- 0.509 -1.715 0.905 RESID 9 (E): 6.872 -0.017 ----- -0.183 -0.119 0.696 RESID 10 (N): -1.777 -0.112 ----- 1.602 -0.169 1.509 RESID 11 (Y): 1.576 -0.439 ----- 2.185 -2.395 -0.086 RESID 12 (P): ----- -0.070 ----- -0.006 -2.012 ----- RESID 13 (V): 2.465 0.069 ----- 1.028 0.227 -0.313 RESID 14 (S): -0.066 0.004 ----- -0.587 -0.331 0.137 RESID 15 (K): -1.199 0.204 ----- 0.365 0.053 0.049 RESID 16 (C): -1.387 0.389 ----- -4.607 14.984 0.345 RESID 17 (Q): 0.331 0.151 ----- -0.049 0.482 -0.134 RESID 18 (L): -1.299 0.232 ----- 0.539 1.015 -0.025 RESID 19 (R): 0.309 0.338 ----- -1.021 0.190 0.570 RESID 20 (I): -2.617 0.061 ----- 0.183 1.002 -0.042 RESID 21 (A): -0.645 -0.100 ----- 1.551 2.205 -0.153 RESID 22 (N): -4.279 0.023 ----- 0.073 -0.667 -0.138 RESID 23 (Q): 0.800 -0.272 ----- 1.049 0.681 0.286 RESID 24 (C): -0.137 0.204 ----- -4.515 11.780 -0.170 RESID 25 (N): -0.975 -0.463 ----- 1.145 2.487 -0.974 RESID 26 (Y): -1.872 -0.241 ----- 0.517 -0.195 -0.282 RESID 27 (D): -0.317 0.349 ----- ----- -0.492 1.008 RESID 28 (C): 0.723 0.250 ----- -1.522 10.687 0.795 RESID 29 (K): 0.508 0.139 ----- 0.660 0.559 0.046 RESID 30 (L): -0.818 0.330 ----- -0.169 0.231 0.587 RESID 31 (D): 1.063 -0.024 ----- 0.642 -0.665 1.309 RESID 32 (K): -5.969 0.410 ----- -4.156 -0.747 -1.571 RESID 33 (H): -1.838 0.451 ----- 1.247 -2.724 -1.016 RESID 34 (A): 0.817 0.415 ----- -1.701 -0.506 0.552 RESID 35 (R): -0.766 0.133 ----- -1.822 0.018 0.336 RESID 36 (S): -1.409 0.080 ----- -0.097 0.506 0.075 RESID 37 (G): -3.422 ----- ----- 2.263 ----- 0.657 RESID 38 (E): -3.265 -0.177 ----- 1.012 -2.123 -0.544 RESID 39 (C): 3.519 0.825 ----- -0.967 16.806 0.547 RESID 40 (F): 1.137 -0.115 ----- 1.107 0.980 0.483 RESID 41 (Y): 2.905 0.398 ----- -0.791 1.100 -0.198 RESID 42 (D): 1.676 -0.116 ----- -0.700 -1.288 0.235 RESID 43 (E): -0.912 0.026 ----- 0.327 -0.408 0.366 RESID 44 (K): 2.626 0.044 ----- 0.043 -0.318 0.079 RESID 45 (R): -3.130 -0.476 ----- 0.990 -1.246 0.584 RESID 46 (N): 1.071 0.032 ----- 1.235 0.204 0.447 RESID 47 (L): -1.374 0.268 ----- 0.030 1.676 -0.361 RESID 48 (Q): -1.103 0.022 ----- 0.538 -0.863 -0.288 RESID 49 (C): -1.688 0.255 ----- -3.868 12.833 0.190 RESID 50 (I): -1.174 -0.086 ----- -1.523 -0.612 0.820 RESID 51 (C): -1.448 0.691 ----- -6.658 6.298 -0.791 RESID 52 (D): 1.654 0.534 ----- -1.596 -0.157 0.322 RESID 53 (Y): 1.853 -0.330 ----- 0.595 -0.176 0.989 RESID 54 (C): -0.261 0.061 ----- -4.558 14.996 0.596 RESID 55 (E): 2.666 0.316 ----- -1.235 1.135 0.445 DATA CS_STAT_INFO N RMS: 2.240 ppm Count: 51 Average Difference: 0.233 +/- 2.250 ppm DATA CS_STAT_INFO HA RMS: 0.351 ppm Count: 55 Average Difference: -0.115 +/- 0.335 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.994 ppm Count: 53 Average Difference: 0.283 +/- 1.993 ppm DATA CS_STAT_INFO CB RMS: 5.169 ppm Count: 53 Average Difference: -1.781 +/- 4.899 ppm DATA CS_STAT_INFO HN RMS: 0.600 ppm Count: 51 Average Difference: -0.177 +/- 0.580 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.251 4.251 4.327 -0.076 RESID 2 (D): CA 59.484 59.484 55.286 4.198 RESID 2 (D): CB 39.412 39.412 40.635 -1.223 RESID 3 (K): HA 4.345 4.345 4.278 0.067 RESID 3 (K): CA 57.556 57.556 56.655 0.901 RESID 3 (K): CB 32.593 32.593 32.424 0.169 RESID 4 (C): N 117.049 117.049 118.781 -1.732 RESID 4 (C): HA 4.728 4.728 4.865 -0.137 RESID 4 (C): CA 57.415 57.415 57.148 0.267 RESID 4 (C): CB 41.843 41.843 29.206 12.637 RESID 4 (C): H 8.486 8.486 7.753 0.733 RESID 5 (K): N 118.790 118.790 121.440 -2.650 RESID 5 (K): HA 5.571 5.571 4.892 0.679 RESID 5 (K): CA 55.290 55.290 55.805 -0.515 RESID 5 (K): CB 34.606 34.606 34.836 -0.230 RESID 5 (K): H 8.007 8.007 8.255 -0.248 RESID 6 (K): N 121.177 121.177 120.848 0.329 RESID 6 (K): HA 4.785 4.785 4.549 0.236 RESID 6 (K): CA 55.542 55.542 55.874 -0.332 RESID 6 (K): CB 36.902 36.902 35.263 1.639 RESID 6 (K): H 9.014 9.014 8.766 0.248 RESID 7 (V): N 127.629 127.629 124.391 3.238 RESID 7 (V): HA 4.026 4.026 4.104 -0.078 RESID 7 (V): CA 63.988 63.988 62.959 1.029 RESID 7 (V): CB 33.107 33.107 32.142 0.965 RESID 7 (V): H 8.837 8.837 8.619 0.218 RESID 8 (Y): N 130.003 130.003 128.701 1.302 RESID 8 (Y): HA 4.459 4.459 4.682 -0.223 RESID 8 (Y): CA 55.720 55.720 55.024 0.696 RESID 8 (Y): CB 36.018 36.018 37.111 -1.093 RESID 8 (Y): H 9.251 9.251 8.367 0.884 RESID 9 (E): N 130.851 130.851 123.204 7.647 RESID 9 (E): HA 4.204 4.204 4.388 -0.184 RESID 9 (E): CA 58.517 58.517 58.910 -0.393 RESID 9 (E): CB 29.391 29.391 29.686 -0.295 RESID 9 (E): H 9.072 9.072 8.260 0.812 RESID 10 (N): N 116.120 116.120 118.010 -1.890 RESID 10 (N): HA 4.438 4.438 4.792 -0.354 RESID 10 (N): CA 54.587 54.587 53.297 1.290 RESID 10 (N): CB 37.278 37.278 37.742 -0.464 RESID 10 (N): H 9.301 9.301 8.585 0.716 RESID 11 (Y): N 122.436 122.436 119.593 2.843 RESID 11 (Y): HA 4.194 4.194 4.459 -0.265 RESID 11 (Y): CA 57.612 57.612 54.758 2.854 RESID 11 (Y): CB 39.467 39.467 41.392 -1.925 RESID 11 (Y): H 7.550 7.550 7.529 0.021 RESID 12 (P): HA 4.447 4.447 4.538 -0.091 RESID 12 (P): CA 62.498 62.498 62.477 0.021 RESID 12 (P): CB 30.591 30.591 32.507 -1.916 RESID 13 (V): N 124.506 124.506 121.903 2.603 RESID 13 (V): HA 3.836 3.836 3.818 0.018 RESID 13 (V): CA 65.761 65.761 64.467 1.294 RESID 13 (V): CB 31.580 31.580 31.416 0.164 RESID 13 (V): H 8.169 8.169 8.442 -0.273 RESID 14 (S): N 116.625 116.625 116.393 0.232 RESID 14 (S): HA 4.206 4.206 4.173 0.033 RESID 14 (S): CA 61.194 61.194 62.111 -0.917 RESID 14 (S): CB 62.041 62.041 62.555 -0.514 RESID 14 (S): H 8.396 8.396 8.295 0.101 RESID 15 (K): N 120.843 120.843 121.639 -0.796 RESID 15 (K): HA 4.200 4.200 4.007 0.193 RESID 15 (K): CA 59.623 59.623 59.359 0.264 RESID 15 (K): CB 32.186 32.186 32.163 0.023 RESID 15 (K): H 7.791 7.791 7.737 0.054 RESID 16 (C): N 115.949 115.949 116.352 -0.403 RESID 16 (C): HA 4.893 4.893 4.523 0.370 RESID 16 (C): CA 56.570 56.570 60.805 -4.235 RESID 16 (C): CB 41.437 41.437 26.400 15.037 RESID 16 (C): H 7.870 7.870 7.587 0.283 RESID 17 (Q): N 117.241 117.241 116.888 0.353 RESID 17 (Q): HA 4.274 4.274 4.207 0.067 RESID 17 (Q): CA 56.937 56.937 56.487 0.450 RESID 17 (Q): CB 29.187 29.187 28.884 0.302 RESID 17 (Q): H 7.560 7.560 7.615 -0.055 RESID 18 (L): N 120.537 120.537 122.119 -1.582 RESID 18 (L): HA 4.440 4.440 4.195 0.245 RESID 18 (L): CA 55.448 55.448 55.099 0.349 RESID 18 (L): CB 41.837 41.837 40.860 0.977 RESID 18 (L): H 7.369 7.369 7.521 -0.152 RESID 19 (R): N 121.697 121.697 122.948 -1.251 RESID 19 (R): HA 4.299 4.299 4.019 0.280 RESID 19 (R): CA 57.836 57.836 58.706 -0.870 RESID 19 (R): CB 30.392 30.392 30.103 0.289 RESID 19 (R): H 8.447 8.447 8.091 0.356 RESID 20 (I): N 116.439 116.439 116.221 0.218 RESID 20 (I): HA 4.134 4.134 4.061 0.073 RESID 20 (I): CA 62.497 62.497 62.392 0.105 RESID 20 (I): CB 38.164 38.164 38.169 -0.005 RESID 20 (I): H 7.758 7.758 7.777 -0.019 RESID 21 (A): N 122.642 122.642 122.813 -0.171 RESID 21 (A): HA 4.382 4.382 4.583 -0.201 RESID 21 (A): CA 52.395 52.395 51.639 0.756 RESID 21 (A): CB 20.098 20.098 19.832 0.266 RESID 21 (A): H 7.727 7.727 7.363 0.364 RESID 22 (N): N 116.616 116.616 121.754 -5.138 RESID 22 (N): HA 4.791 4.791 4.693 0.098 RESID 22 (N): CA 52.877 52.877 52.264 0.613 RESID 22 (N): CB 37.554 37.554 37.758 -0.204 RESID 22 (N): H 8.307 8.307 8.600 -0.293 RESID 23 (Q): N 124.357 124.357 122.834 1.523 RESID 23 (Q): HA 4.018 4.018 4.291 -0.273 RESID 23 (Q): CA 58.648 58.648 57.672 0.976 RESID 23 (Q): CB 29.399 29.399 28.289 1.110 RESID 23 (Q): H 8.542 8.542 8.221 0.321 RESID 24 (C): N 118.909 118.909 119.716 -0.807 RESID 24 (C): HA 4.284 4.284 4.146 0.138 RESID 24 (C): CA 58.406 58.406 62.951 -4.545 RESID 24 (C): CB 38.776 38.776 26.613 12.163 RESID 24 (C): H 8.352 8.352 8.370 -0.018 RESID 25 (N): N 118.182 118.182 118.659 -0.477 RESID 25 (N): HA 3.888 3.888 4.436 -0.548 RESID 25 (N): CA 57.672 57.672 56.394 1.278 RESID 25 (N): CB 39.773 39.773 37.614 2.159 RESID 25 (N): H 7.504 7.504 8.316 -0.812 RESID 26 (Y): N 117.354 117.354 119.913 -2.559 RESID 26 (Y): HA 3.965 3.965 4.191 -0.226 RESID 26 (Y): CA 62.162 62.162 61.734 0.428 RESID 26 (Y): CB 38.630 38.630 38.846 -0.216 RESID 26 (Y): H 7.322 7.322 7.587 -0.265 RESID 27 (D): N 119.874 119.874 120.070 -0.196 RESID 27 (D): HA 4.655 4.655 4.387 0.268 RESID 27 (D): CB 40.590 40.590 40.747 -0.157 RESID 27 (D): H 9.218 9.218 8.420 0.798 RESID 28 (C): N 119.782 119.782 119.089 0.693 RESID 28 (C): HA 4.168 4.168 4.074 0.094 RESID 28 (C): CA 60.914 60.914 62.847 -1.933 RESID 28 (C): CB 36.945 36.945 26.347 10.598 RESID 28 (C): H 9.171 9.171 8.451 0.720 RESID 29 (K): N 119.663 119.663 118.897 0.766 RESID 29 (K): HA 4.137 4.137 4.014 0.123 RESID 29 (K): CA 59.781 59.781 59.018 0.763 RESID 29 (K): CB 32.413 32.413 31.900 0.513 RESID 29 (K): H 7.546 7.546 7.492 0.054 RESID 30 (L): N 119.987 119.987 121.047 -1.060 RESID 30 (L): HA 4.111 4.111 3.876 0.235 RESID 30 (L): CA 57.672 57.672 57.791 -0.119 RESID 30 (L): CB 42.379 42.379 42.305 0.074 RESID 30 (L): H 8.226 8.226 7.765 0.461 RESID 31 (D): N 116.853 116.853 116.205 0.648 RESID 31 (D): HA 4.546 4.546 4.523 0.023 RESID 31 (D): CA 56.266 56.266 56.075 0.191 RESID 31 (D): CB 40.478 40.478 41.765 -1.287 RESID 31 (D): H 9.019 9.019 7.908 1.111 RESID 32 (K): N 112.075 112.075 118.785 -6.710 RESID 32 (K): HA 4.549 4.549 4.189 0.360 RESID 32 (K): CA 53.465 53.465 57.565 -4.100 RESID 32 (K): CB 31.865 31.865 32.579 -0.714 RESID 32 (K): H 6.639 6.639 8.342 -1.703 RESID 33 (H): N 112.955 112.955 114.324 -1.369 RESID 33 (H): HA 4.623 4.623 4.282 0.341 RESID 33 (H): CA 56.486 56.486 56.557 -0.071 RESID 33 (H): CB 25.694 25.694 27.508 -1.814 RESID 33 (H): H 7.065 7.065 8.061 -0.996 RESID 34 (A): N 120.177 120.177 119.744 0.433 RESID 34 (A): HA 4.149 4.149 3.814 0.335 RESID 34 (A): CA 50.779 50.779 52.382 -1.603 RESID 34 (A): CB 19.118 19.118 19.650 -0.532 RESID 34 (A): H 7.716 7.716 7.106 0.610 RESID 35 (R): N 116.636 116.636 116.840 -0.204 RESID 35 (R): HA 4.206 4.206 4.161 0.045 RESID 35 (R): CA 58.076 58.076 59.650 -1.574 RESID 35 (R): CB 30.717 30.717 30.997 -0.280 RESID 35 (R): H 8.295 8.295 8.342 -0.047 RESID 36 (S): N 109.273 109.273 110.779 -1.506 RESID 36 (S): HA 4.646 4.646 4.532 0.114 RESID 36 (S): CA 57.703 57.703 58.367 -0.664 RESID 36 (S): CB 65.425 65.425 66.566 -1.141 RESID 36 (S): H 8.026 8.026 8.837 -0.811 RESID 37 (G): N 107.305 107.305 109.748 -2.443 RESID 37 (G): CA 47.152 47.152 44.884 2.268 RESID 37 (G): H 8.679 8.679 8.541 0.138 RESID 38 (E): N 119.065 119.065 121.725 -2.660 RESID 38 (E): HA 4.402 4.402 4.806 -0.404 RESID 38 (E): CA 55.773 55.773 54.753 1.020 RESID 38 (E): CB 32.822 32.822 35.135 -2.313 RESID 38 (E): H 8.351 8.351 8.729 -0.378 RESID 39 (C): N 121.636 121.636 118.078 3.558 RESID 39 (C): HA 5.987 5.987 5.277 0.710 RESID 39 (C): CA 56.728 56.728 57.580 -0.852 RESID 39 (C): CB 45.019 45.019 28.603 16.416 RESID 39 (C): H 8.839 8.839 8.297 0.542 RESID 40 (F): N 121.987 121.987 120.774 1.213 RESID 40 (F): HA 4.770 4.770 4.904 -0.134 RESID 40 (F): CA 56.969 56.969 55.855 1.114 RESID 40 (F): CB 43.760 43.760 42.840 0.920 RESID 40 (F): H 9.214 9.214 8.725 0.489 RESID 41 (Y): N 121.905 121.905 118.800 3.105 RESID 41 (Y): HA 4.960 4.960 4.564 0.397 RESID 41 (Y): CA 58.532 58.532 59.229 -0.697 RESID 41 (Y): CB 40.302 40.302 39.249 1.053 RESID 41 (Y): H 8.557 8.557 8.750 -0.193 RESID 42 (D): N 123.133 123.133 121.235 1.898 RESID 42 (D): HA 4.753 4.753 4.840 -0.087 RESID 42 (D): CA 52.426 52.426 52.740 -0.314 RESID 42 (D): CB 41.620 41.620 42.782 -1.162 RESID 42 (D): H 8.603 8.603 8.375 0.228 RESID 43 (E): N 118.012 118.012 118.820 -0.808 RESID 43 (E): HA 4.209 4.209 4.185 0.024 RESID 43 (E): CA 58.865 58.865 58.408 0.457 RESID 43 (E): CB 29.237 29.237 29.689 -0.452 RESID 43 (E): H 9.081 9.081 8.723 0.358 RESID 44 (K): N 120.047 120.047 117.044 3.003 RESID 44 (K): HA 4.444 4.444 4.405 0.039 RESID 44 (K): CA 55.661 55.661 55.493 0.168 RESID 44 (K): CB 32.039 32.039 32.433 -0.394 RESID 44 (K): H 8.162 8.162 8.061 0.101 RESID 45 (R): N 113.453 113.453 116.593 -3.140 RESID 45 (R): HA 3.663 3.663 4.137 -0.474 RESID 45 (R): CA 57.736 57.736 56.766 0.970 RESID 45 (R): CB 26.390 26.390 27.640 -1.250 RESID 45 (R): H 8.335 8.335 7.738 0.597 RESID 46 (N): N 118.207 118.207 117.124 1.083 RESID 46 (N): HA 4.982 4.982 4.954 0.028 RESID 46 (N): CA 53.066 53.066 51.824 1.242 RESID 46 (N): CB 39.293 39.293 39.109 0.184 RESID 46 (N): H 8.745 8.745 8.298 0.447 RESID 47 (L): N 125.815 125.815 127.083 -1.268 RESID 47 (L): HA 4.279 4.279 4.029 0.250 RESID 47 (L): CA 55.290 55.290 55.297 -0.007 RESID 47 (L): CB 43.306 43.306 41.744 1.562 RESID 47 (L): H 8.509 8.509 8.880 -0.371 RESID 48 (Q): N 120.834 120.834 121.942 -1.108 RESID 48 (Q): HA 4.736 4.736 4.697 0.039 RESID 48 (Q): CA 54.105 54.105 53.863 0.242 RESID 48 (Q): CB 32.866 32.866 33.608 -0.742 RESID 48 (Q): H 8.589 8.589 9.040 -0.451 RESID 49 (C): N 121.829 121.829 123.078 -1.249 RESID 49 (C): HA 4.858 4.858 4.600 0.258 RESID 49 (C): CA 54.955 54.955 58.987 -4.032 RESID 49 (C): CB 38.445 38.445 25.708 12.737 RESID 49 (C): H 9.247 9.247 9.089 0.158 RESID 50 (I): N 129.010 129.010 130.382 -1.372 RESID 50 (I): HA 4.386 4.386 4.618 -0.232 RESID 50 (I): CA 60.421 60.421 61.366 -0.945 RESID 50 (I): CB 38.404 38.404 39.343 -0.939 RESID 50 (I): H 8.787 8.787 8.414 0.373 RESID 51 (C): N 126.108 126.108 127.178 -1.070 RESID 51 (C): HA 5.337 5.337 4.687 0.650 RESID 51 (C): CA 51.818 51.818 58.079 -6.261 RESID 51 (C): CB 35.982 35.982 29.525 6.457 RESID 51 (C): H 8.556 8.556 9.308 -0.752 RESID 52 (D): N 122.342 122.342 119.052 3.290 RESID 52 (D): HA 5.513 5.513 4.815 0.698 RESID 52 (D): CA 52.583 52.583 53.126 -0.543 RESID 52 (D): CB 42.831 42.831 41.152 1.679 RESID 52 (D): H 8.826 8.826 8.587 0.239 RESID 53 (Y): N 125.370 125.370 122.159 3.211 RESID 53 (Y): HA 4.258 4.258 4.692 -0.434 RESID 53 (Y): CA 59.665 59.665 59.200 0.465 RESID 53 (Y): CB 38.783 38.783 39.143 -0.360 RESID 53 (Y): H 9.734 9.734 8.580 1.154 RESID 54 (C): N 120.418 120.418 121.215 -0.797 RESID 54 (C): HA 4.494 4.494 4.481 0.013 RESID 54 (C): CA 55.143 55.143 59.643 -4.500 RESID 54 (C): CB 44.382 44.382 28.949 15.433 RESID 54 (C): H 9.478 9.478 8.943 0.535 RESID 55 (E): N 121.097 121.097 119.723 1.374 RESID 55 (E): HA 4.312 4.312 4.794 -0.482 RESID 55 (E): CA 56.010 56.010 56.092 -0.082 RESID 55 (E): CB 31.014 31.014 32.002 -0.988 RESID 55 (E): H 8.423 8.423 8.271 0.152 N HA C CA CB H RESID 3 (K): ----- 0.067 ----- 0.901 0.169 ----- RESID 4 (C): -1.732 -0.137 ----- 0.267 12.637 0.733 RESID 5 (K): -2.650 0.679 ----- -0.515 -0.230 -0.248 RESID 6 (K): 0.329 0.236 ----- -0.332 1.639 0.248 RESID 7 (V): 3.238 -0.078 ----- 1.029 0.965 0.218 RESID 8 (Y): 1.302 -0.223 ----- 0.696 -1.093 0.884 RESID 9 (E): 7.647 -0.184 ----- -0.393 -0.295 0.812 RESID 10 (N): -1.890 -0.354 ----- 1.290 -0.464 0.716 RESID 11 (Y): 2.843 -0.265 ----- 2.854 -1.925 0.021 RESID 12 (P): ----- -0.091 ----- 0.021 -1.916 ----- RESID 13 (V): 2.603 0.018 ----- 1.294 0.164 -0.273 RESID 14 (S): 0.232 0.033 ----- -0.917 -0.514 0.101 RESID 15 (K): -0.796 0.193 ----- 0.264 0.023 0.054 RESID 16 (C): -0.403 0.370 ----- -4.235 15.037 0.283 RESID 17 (Q): 0.353 0.067 ----- 0.450 0.302 -0.055 RESID 18 (L): -1.582 0.245 ----- 0.349 0.977 -0.152 RESID 19 (R): -1.251 0.280 ----- -0.870 0.289 0.356 RESID 20 (I): 0.218 0.073 ----- 0.105 -0.005 -0.019 RESID 21 (A): -0.171 -0.201 ----- 0.756 0.266 0.364 RESID 22 (N): -5.138 0.098 ----- 0.613 -0.204 -0.293 RESID 23 (Q): 1.523 -0.273 ----- 0.976 1.110 0.321 RESID 24 (C): -0.807 0.138 ----- -4.545 12.163 -0.018 RESID 25 (N): -0.477 -0.548 ----- 1.278 2.159 -0.812 RESID 26 (Y): -2.559 -0.226 ----- 0.428 -0.216 -0.265 RESID 27 (D): -0.196 0.268 ----- ----- -0.157 0.798 RESID 28 (C): 0.693 0.094 ----- -1.933 10.598 0.720 RESID 29 (K): 0.766 0.123 ----- 0.763 0.513 0.054 RESID 30 (L): -1.060 0.235 ----- -0.119 0.074 0.461 RESID 31 (D): 0.648 0.023 ----- 0.191 -1.287 1.111 RESID 32 (K): -6.710 0.360 ----- -4.100 -0.714 -1.703 RESID 33 (H): -1.369 0.341 ----- -0.071 -1.814 -0.996 RESID 34 (A): 0.433 0.335 ----- -1.603 -0.532 0.610 RESID 35 (R): -0.204 0.045 ----- -1.574 -0.280 -0.047 RESID 36 (S): -1.506 0.114 ----- -0.664 -1.141 -0.811 RESID 37 (G): -2.443 ----- ----- 2.268 ----- 0.138 RESID 38 (E): -2.660 -0.404 ----- 1.020 -2.313 -0.378 RESID 39 (C): 3.558 0.710 ----- -0.852 16.416 0.542 RESID 40 (F): 1.213 -0.134 ----- 1.114 0.920 0.489 RESID 41 (Y): 3.105 0.397 ----- -0.697 1.053 -0.193 RESID 42 (D): 1.898 -0.087 ----- -0.314 -1.162 0.228 RESID 43 (E): -0.808 0.024 ----- 0.457 -0.452 0.358 RESID 44 (K): 3.003 0.039 ----- 0.168 -0.394 0.101 RESID 45 (R): -3.140 -0.474 ----- 0.970 -1.250 0.597 RESID 46 (N): 1.083 0.028 ----- 1.242 0.184 0.447 RESID 47 (L): -1.268 0.250 ----- -0.007 1.562 -0.371 RESID 48 (Q): -1.108 0.039 ----- 0.242 -0.742 -0.451 RESID 49 (C): -1.249 0.258 ----- -4.032 12.737 0.158 RESID 50 (I): -1.372 -0.232 ----- -0.945 -0.939 0.373 RESID 51 (C): -1.070 0.650 ----- -6.261 6.457 -0.752 RESID 52 (D): 3.290 0.698 ----- -0.543 1.679 0.239 RESID 53 (Y): 3.211 -0.434 ----- 0.465 -0.360 1.154 RESID 54 (C): -0.797 0.013 ----- -4.500 15.433 0.535 RESID 55 (E): 1.374 -0.482 ----- -0.082 -0.988 0.152 DATA CS_STAT_INFO N RMS: 2.363 ppm Count: 51 Average Difference: 0.036 +/- 2.386 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 55 Average Difference: -0.074 +/- 0.330 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.902 ppm Count: 53 Average Difference: 0.253 +/- 1.903 ppm DATA CS_STAT_INFO CB RMS: 5.149 ppm Count: 53 Average Difference: -1.753 +/- 4.887 ppm DATA CS_STAT_INFO HN RMS: 0.557 ppm Count: 51 Average Difference: -0.128 +/- 0.547 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.251 4.251 4.769 -0.518 RESID 2 (D): CA 59.484 59.484 54.217 5.267 RESID 2 (D): CB 39.412 39.412 40.584 -1.171 RESID 3 (K): HA 4.345 4.345 4.359 -0.014 RESID 3 (K): CA 57.556 57.556 56.334 1.222 RESID 3 (K): CB 32.593 32.593 32.174 0.419 RESID 4 (C): N 117.049 117.049 118.314 -1.265 RESID 4 (C): HA 4.728 4.728 4.888 -0.160 RESID 4 (C): CA 57.415 57.415 56.895 0.520 RESID 4 (C): CB 41.843 41.843 29.593 12.250 RESID 4 (C): H 8.486 8.486 7.949 0.537 RESID 5 (K): N 118.790 118.790 121.448 -2.658 RESID 5 (K): HA 5.571 5.571 4.893 0.678 RESID 5 (K): CA 55.290 55.290 55.786 -0.496 RESID 5 (K): CB 34.606 34.606 34.843 -0.237 RESID 5 (K): H 8.007 8.007 8.253 -0.246 RESID 6 (K): N 121.177 121.177 120.405 0.772 RESID 6 (K): HA 4.785 4.785 4.528 0.257 RESID 6 (K): CA 55.542 55.542 56.026 -0.484 RESID 6 (K): CB 36.902 36.902 35.419 1.483 RESID 6 (K): H 9.014 9.014 8.743 0.271 RESID 7 (V): N 127.629 127.629 124.509 3.120 RESID 7 (V): HA 4.026 4.026 4.164 -0.138 RESID 7 (V): CA 63.988 63.988 61.773 2.215 RESID 7 (V): CB 33.107 33.107 33.066 0.041 RESID 7 (V): H 8.837 8.837 8.535 0.302 RESID 8 (Y): N 130.003 130.003 128.869 1.134 RESID 8 (Y): HA 4.459 4.459 4.732 -0.273 RESID 8 (Y): CA 55.720 55.720 55.448 0.272 RESID 8 (Y): CB 36.018 36.018 38.012 -1.994 RESID 8 (Y): H 9.251 9.251 8.267 0.984 RESID 9 (E): N 130.851 130.851 125.287 5.564 RESID 9 (E): HA 4.204 4.204 4.152 0.052 RESID 9 (E): CA 58.517 58.517 58.924 -0.407 RESID 9 (E): CB 29.391 29.391 29.712 -0.321 RESID 9 (E): H 9.072 9.072 8.545 0.527 RESID 10 (N): N 116.120 116.120 117.567 -1.447 RESID 10 (N): HA 4.438 4.438 4.899 -0.461 RESID 10 (N): CA 54.587 54.587 52.968 1.619 RESID 10 (N): CB 37.278 37.278 37.927 -0.649 RESID 10 (N): H 9.301 9.301 8.421 0.880 RESID 11 (Y): N 122.436 122.436 121.797 0.639 RESID 11 (Y): HA 4.194 4.194 4.481 -0.287 RESID 11 (Y): CA 57.612 57.612 55.464 2.148 RESID 11 (Y): CB 39.467 39.467 41.467 -2.000 RESID 11 (Y): H 7.550 7.550 7.552 -0.002 RESID 12 (P): HA 4.447 4.447 4.533 -0.086 RESID 12 (P): CA 62.498 62.498 62.573 -0.075 RESID 12 (P): CB 30.591 30.591 32.331 -1.740 RESID 13 (V): N 124.506 124.506 122.367 2.139 RESID 13 (V): HA 3.836 3.836 3.943 -0.107 RESID 13 (V): CA 65.761 65.761 64.436 1.325 RESID 13 (V): CB 31.580 31.580 31.472 0.108 RESID 13 (V): H 8.169 8.169 8.428 -0.259 RESID 14 (S): N 116.625 116.625 117.087 -0.462 RESID 14 (S): HA 4.206 4.206 4.364 -0.158 RESID 14 (S): CA 61.194 61.194 61.813 -0.619 RESID 14 (S): CB 62.041 62.041 62.828 -0.787 RESID 14 (S): H 8.396 8.396 8.140 0.256 RESID 15 (K): N 120.843 120.843 120.969 -0.126 RESID 15 (K): HA 4.200 4.200 4.026 0.174 RESID 15 (K): CA 59.623 59.623 59.053 0.570 RESID 15 (K): CB 32.186 32.186 32.123 0.063 RESID 15 (K): H 7.791 7.791 7.976 -0.185 RESID 16 (C): N 115.949 115.949 116.592 -0.643 RESID 16 (C): HA 4.893 4.893 4.365 0.528 RESID 16 (C): CA 56.570 56.570 60.581 -4.011 RESID 16 (C): CB 41.437 41.437 26.678 14.759 RESID 16 (C): H 7.870 7.870 7.645 0.225 RESID 17 (Q): N 117.241 117.241 117.480 -0.239 RESID 17 (Q): HA 4.274 4.274 4.114 0.160 RESID 17 (Q): CA 56.937 56.937 57.091 -0.154 RESID 17 (Q): CB 29.187 29.187 28.696 0.491 RESID 17 (Q): H 7.560 7.560 7.749 -0.189 RESID 18 (L): N 120.537 120.537 121.258 -0.721 RESID 18 (L): HA 4.440 4.440 4.131 0.309 RESID 18 (L): CA 55.448 55.448 55.181 0.267 RESID 18 (L): CB 41.837 41.837 41.029 0.809 RESID 18 (L): H 7.369 7.369 7.424 -0.055 RESID 19 (R): N 121.697 121.697 123.455 -1.758 RESID 19 (R): HA 4.299 4.299 4.024 0.275 RESID 19 (R): CA 57.836 57.836 59.032 -1.196 RESID 19 (R): CB 30.392 30.392 30.324 0.068 RESID 19 (R): H 8.447 8.447 7.967 0.480 RESID 20 (I): N 116.439 116.439 116.482 -0.043 RESID 20 (I): HA 4.134 4.134 4.020 0.114 RESID 20 (I): CA 62.497 62.497 62.394 0.103 RESID 20 (I): CB 38.164 38.164 38.183 -0.019 RESID 20 (I): H 7.758 7.758 7.783 -0.025 RESID 21 (A): N 122.642 122.642 122.807 -0.165 RESID 21 (A): HA 4.382 4.382 4.544 -0.162 RESID 21 (A): CA 52.395 52.395 51.560 0.835 RESID 21 (A): CB 20.098 20.098 19.772 0.326 RESID 21 (A): H 7.727 7.727 7.244 0.483 RESID 22 (N): N 116.616 116.616 121.359 -4.743 RESID 22 (N): HA 4.791 4.791 4.688 0.103 RESID 22 (N): CA 52.877 52.877 52.385 0.492 RESID 22 (N): CB 37.554 37.554 37.993 -0.439 RESID 22 (N): H 8.307 8.307 8.550 -0.243 RESID 23 (Q): N 124.357 124.357 122.776 1.581 RESID 23 (Q): HA 4.018 4.018 4.321 -0.303 RESID 23 (Q): CA 58.648 58.648 57.357 1.291 RESID 23 (Q): CB 29.399 29.399 28.316 1.083 RESID 23 (Q): H 8.542 8.542 8.132 0.410 RESID 24 (C): N 118.909 118.909 118.981 -0.072 RESID 24 (C): HA 4.284 4.284 4.076 0.208 RESID 24 (C): CA 58.406 58.406 63.111 -4.705 RESID 24 (C): CB 38.776 38.776 26.467 12.309 RESID 24 (C): H 8.352 8.352 8.605 -0.253 RESID 25 (N): N 118.182 118.182 118.254 -0.072 RESID 25 (N): HA 3.888 3.888 4.318 -0.430 RESID 25 (N): CA 57.672 57.672 56.848 0.824 RESID 25 (N): CB 39.773 39.773 37.574 2.199 RESID 25 (N): H 7.504 7.504 8.411 -0.907 RESID 26 (Y): N 117.354 117.354 120.052 -2.698 RESID 26 (Y): HA 3.965 3.965 4.181 -0.216 RESID 26 (Y): CA 62.162 62.162 61.816 0.346 RESID 26 (Y): CB 38.630 38.630 38.765 -0.135 RESID 26 (Y): H 7.322 7.322 7.553 -0.231 RESID 27 (D): N 119.874 119.874 120.197 -0.323 RESID 27 (D): HA 4.655 4.655 4.368 0.287 RESID 27 (D): CB 40.590 40.590 41.230 -0.639 RESID 27 (D): H 9.218 9.218 8.170 1.048 RESID 28 (C): N 119.782 119.782 119.065 0.717 RESID 28 (C): HA 4.168 4.168 4.078 0.090 RESID 28 (C): CA 60.914 60.914 62.615 -1.701 RESID 28 (C): CB 36.945 36.945 26.339 10.606 RESID 28 (C): H 9.171 9.171 8.321 0.850 RESID 29 (K): N 119.663 119.663 118.820 0.843 RESID 29 (K): HA 4.137 4.137 3.876 0.261 RESID 29 (K): CA 59.781 59.781 58.941 0.839 RESID 29 (K): CB 32.413 32.413 31.705 0.708 RESID 29 (K): H 7.546 7.546 7.430 0.116 RESID 30 (L): N 119.987 119.987 120.339 -0.352 RESID 30 (L): HA 4.111 4.111 3.760 0.351 RESID 30 (L): CA 57.672 57.672 57.908 -0.236 RESID 30 (L): CB 42.379 42.379 42.124 0.255 RESID 30 (L): H 8.226 8.226 7.511 0.715 RESID 31 (D): N 116.853 116.853 116.034 0.819 RESID 31 (D): HA 4.546 4.546 4.562 -0.016 RESID 31 (D): CA 56.266 56.266 55.650 0.616 RESID 31 (D): CB 40.478 40.478 41.927 -1.449 RESID 31 (D): H 9.019 9.019 7.909 1.110 RESID 32 (K): N 112.075 112.075 118.495 -6.420 RESID 32 (K): HA 4.549 4.549 4.171 0.378 RESID 32 (K): CA 53.465 53.465 57.830 -4.365 RESID 32 (K): CB 31.865 31.865 32.589 -0.724 RESID 32 (K): H 6.639 6.639 8.416 -1.777 RESID 33 (H): N 112.955 112.955 114.385 -1.430 RESID 33 (H): HA 4.623 4.623 4.152 0.471 RESID 33 (H): CA 56.486 56.486 55.699 0.787 RESID 33 (H): CB 25.694 25.694 28.122 -2.428 RESID 33 (H): H 7.065 7.065 8.025 -0.960 RESID 34 (A): N 120.177 120.177 119.504 0.673 RESID 34 (A): HA 4.149 4.149 3.768 0.381 RESID 34 (A): CA 50.779 50.779 52.432 -1.653 RESID 34 (A): CB 19.118 19.118 19.748 -0.630 RESID 34 (A): H 7.716 7.716 7.112 0.604 RESID 35 (R): N 116.636 116.636 117.236 -0.600 RESID 35 (R): HA 4.206 4.206 4.102 0.104 RESID 35 (R): CA 58.076 58.076 59.411 -1.335 RESID 35 (R): CB 30.717 30.717 31.162 -0.445 RESID 35 (R): H 8.295 8.295 8.256 0.039 RESID 36 (S): N 109.273 109.273 111.529 -2.256 RESID 36 (S): HA 4.646 4.646 4.418 0.228 RESID 36 (S): CA 57.703 57.703 57.789 -0.086 RESID 36 (S): CB 65.425 65.425 66.368 -0.943 RESID 36 (S): H 8.026 8.026 8.809 -0.783 RESID 37 (G): N 107.305 107.305 112.219 -4.914 RESID 37 (G): CA 47.152 47.152 45.169 1.983 RESID 37 (G): H 8.679 8.679 8.427 0.252 RESID 38 (E): N 119.065 119.065 122.219 -3.154 RESID 38 (E): HA 4.402 4.402 4.564 -0.162 RESID 38 (E): CA 55.773 55.773 54.740 1.033 RESID 38 (E): CB 32.822 32.822 34.951 -2.129 RESID 38 (E): H 8.351 8.351 8.644 -0.293 RESID 39 (C): N 121.636 121.636 118.535 3.101 RESID 39 (C): HA 5.987 5.987 5.437 0.550 RESID 39 (C): CA 56.728 56.728 57.697 -0.969 RESID 39 (C): CB 45.019 45.019 28.872 16.147 RESID 39 (C): H 8.839 8.839 8.291 0.548 RESID 40 (F): N 121.987 121.987 120.311 1.676 RESID 40 (F): HA 4.770 4.770 4.767 0.003 RESID 40 (F): CA 56.969 56.969 56.513 0.456 RESID 40 (F): CB 43.760 43.760 43.014 0.746 RESID 40 (F): H 9.214 9.214 8.840 0.374 RESID 41 (Y): N 121.905 121.905 119.688 2.217 RESID 41 (Y): HA 4.960 4.960 4.633 0.327 RESID 41 (Y): CA 58.532 58.532 59.340 -0.808 RESID 41 (Y): CB 40.302 40.302 38.997 1.305 RESID 41 (Y): H 8.557 8.557 8.681 -0.124 RESID 42 (D): N 123.133 123.133 121.781 1.352 RESID 42 (D): HA 4.753 4.753 4.845 -0.092 RESID 42 (D): CA 52.426 52.426 53.127 -0.701 RESID 42 (D): CB 41.620 41.620 42.837 -1.217 RESID 42 (D): H 8.603 8.603 8.059 0.544 RESID 43 (E): N 118.012 118.012 119.658 -1.646 RESID 43 (E): HA 4.209 4.209 4.107 0.102 RESID 43 (E): CA 58.865 58.865 58.842 0.023 RESID 43 (E): CB 29.237 29.237 29.616 -0.379 RESID 43 (E): H 9.081 9.081 8.657 0.424 RESID 44 (K): N 120.047 120.047 117.175 2.872 RESID 44 (K): HA 4.444 4.444 4.423 0.021 RESID 44 (K): CA 55.661 55.661 55.495 0.167 RESID 44 (K): CB 32.039 32.039 32.626 -0.587 RESID 44 (K): H 8.162 8.162 7.822 0.340 RESID 45 (R): N 113.453 113.453 115.741 -2.288 RESID 45 (R): HA 3.663 3.663 4.050 -0.387 RESID 45 (R): CA 57.736 57.736 56.845 0.891 RESID 45 (R): CB 26.390 26.390 27.474 -1.084 RESID 45 (R): H 8.335 8.335 7.804 0.531 RESID 46 (N): N 118.207 118.207 116.447 1.760 RESID 46 (N): HA 4.982 4.982 4.967 0.015 RESID 46 (N): CA 53.066 53.066 52.204 0.862 RESID 46 (N): CB 39.293 39.293 38.910 0.383 RESID 46 (N): H 8.745 8.745 8.246 0.499 RESID 47 (L): N 125.815 125.815 126.819 -1.004 RESID 47 (L): HA 4.279 4.279 4.036 0.243 RESID 47 (L): CA 55.290 55.290 55.249 0.041 RESID 47 (L): CB 43.306 43.306 41.077 2.229 RESID 47 (L): H 8.509 8.509 8.859 -0.350 RESID 48 (Q): N 120.834 120.834 122.593 -1.759 RESID 48 (Q): HA 4.736 4.736 4.666 0.070 RESID 48 (Q): CA 54.105 54.105 54.613 -0.508 RESID 48 (Q): CB 32.866 32.866 33.138 -0.272 RESID 48 (Q): H 8.589 8.589 8.867 -0.278 RESID 49 (C): N 121.829 121.829 121.766 0.063 RESID 49 (C): HA 4.858 4.858 4.518 0.340 RESID 49 (C): CA 54.955 54.955 59.049 -4.094 RESID 49 (C): CB 38.445 38.445 25.635 12.810 RESID 49 (C): H 9.247 9.247 8.991 0.256 RESID 50 (I): N 129.010 129.010 129.409 -0.399 RESID 50 (I): HA 4.386 4.386 4.546 -0.160 RESID 50 (I): CA 60.421 60.421 61.351 -0.930 RESID 50 (I): CB 38.404 38.404 39.133 -0.729 RESID 50 (I): H 8.787 8.787 8.403 0.384 RESID 51 (C): N 126.108 126.108 127.304 -1.196 RESID 51 (C): HA 5.337 5.337 4.624 0.713 RESID 51 (C): CA 51.818 51.818 58.121 -6.303 RESID 51 (C): CB 35.982 35.982 29.255 6.727 RESID 51 (C): H 8.556 8.556 9.295 -0.739 RESID 52 (D): N 122.342 122.342 118.974 3.368 RESID 52 (D): HA 5.513 5.513 4.817 0.696 RESID 52 (D): CA 52.583 52.583 53.108 -0.525 RESID 52 (D): CB 42.831 42.831 41.235 1.596 RESID 52 (D): H 8.826 8.826 8.561 0.265 RESID 53 (Y): N 125.370 125.370 122.010 3.360 RESID 53 (Y): HA 4.258 4.258 4.693 -0.435 RESID 53 (Y): CA 59.665 59.665 59.123 0.541 RESID 53 (Y): CB 38.783 38.783 39.181 -0.398 RESID 53 (Y): H 9.734 9.734 8.568 1.166 RESID 54 (C): N 120.418 120.418 121.149 -0.731 RESID 54 (C): HA 4.494 4.494 4.472 0.022 RESID 54 (C): CA 55.143 55.143 59.650 -4.506 RESID 54 (C): CB 44.382 44.382 28.971 15.411 RESID 54 (C): H 9.478 9.478 8.930 0.548 RESID 55 (E): N 121.097 121.097 119.729 1.368 RESID 55 (E): HA 4.312 4.312 4.746 -0.434 RESID 55 (E): CA 56.010 56.010 56.029 -0.019 RESID 55 (E): CB 31.014 31.014 31.174 -0.160 RESID 55 (E): H 8.423 8.423 8.274 0.149 N HA C CA CB H RESID 3 (K): ----- -0.014 ----- 1.222 0.419 ----- RESID 4 (C): -1.265 -0.160 ----- 0.520 12.250 0.537 RESID 5 (K): -2.658 0.678 ----- -0.496 -0.237 -0.246 RESID 6 (K): 0.772 0.257 ----- -0.484 1.483 0.271 RESID 7 (V): 3.120 -0.138 ----- 2.215 0.041 0.302 RESID 8 (Y): 1.134 -0.273 ----- 0.272 -1.994 0.984 RESID 9 (E): 5.564 0.052 ----- -0.407 -0.321 0.527 RESID 10 (N): -1.447 -0.461 ----- 1.619 -0.649 0.880 RESID 11 (Y): 0.639 -0.287 ----- 2.148 -2.000 -0.002 RESID 12 (P): ----- -0.086 ----- -0.075 -1.740 ----- RESID 13 (V): 2.139 -0.107 ----- 1.325 0.108 -0.259 RESID 14 (S): -0.462 -0.158 ----- -0.619 -0.787 0.256 RESID 15 (K): -0.126 0.174 ----- 0.570 0.063 -0.185 RESID 16 (C): -0.643 0.528 ----- -4.011 14.759 0.225 RESID 17 (Q): -0.239 0.160 ----- -0.154 0.491 -0.189 RESID 18 (L): -0.721 0.309 ----- 0.267 0.809 -0.055 RESID 19 (R): -1.758 0.275 ----- -1.196 0.068 0.480 RESID 20 (I): -0.043 0.114 ----- 0.103 -0.019 -0.025 RESID 21 (A): -0.165 -0.162 ----- 0.835 0.326 0.483 RESID 22 (N): -4.743 0.103 ----- 0.492 -0.439 -0.243 RESID 23 (Q): 1.581 -0.303 ----- 1.291 1.083 0.410 RESID 24 (C): -0.072 0.208 ----- -4.705 12.309 -0.253 RESID 25 (N): -0.072 -0.430 ----- 0.824 2.199 -0.907 RESID 26 (Y): -2.698 -0.216 ----- 0.346 -0.135 -0.231 RESID 27 (D): -0.323 0.287 ----- ----- -0.639 1.048 RESID 28 (C): 0.717 0.090 ----- -1.701 10.606 0.850 RESID 29 (K): 0.843 0.261 ----- 0.839 0.708 0.116 RESID 30 (L): -0.352 0.351 ----- -0.236 0.255 0.715 RESID 31 (D): 0.819 -0.016 ----- 0.616 -1.449 1.110 RESID 32 (K): -6.420 0.378 ----- -4.365 -0.724 -1.777 RESID 33 (H): -1.430 0.471 ----- 0.787 -2.428 -0.960 RESID 34 (A): 0.673 0.381 ----- -1.653 -0.630 0.604 RESID 35 (R): -0.600 0.104 ----- -1.335 -0.445 0.039 RESID 36 (S): -2.256 0.228 ----- -0.086 -0.943 -0.783 RESID 37 (G): -4.914 ----- ----- 1.983 ----- 0.252 RESID 38 (E): -3.154 -0.162 ----- 1.033 -2.129 -0.293 RESID 39 (C): 3.101 0.550 ----- -0.969 16.147 0.548 RESID 40 (F): 1.676 0.003 ----- 0.456 0.746 0.374 RESID 41 (Y): 2.217 0.327 ----- -0.808 1.305 -0.124 RESID 42 (D): 1.352 -0.092 ----- -0.701 -1.217 0.544 RESID 43 (E): -1.646 0.102 ----- 0.023 -0.379 0.424 RESID 44 (K): 2.872 0.021 ----- 0.167 -0.587 0.340 RESID 45 (R): -2.288 -0.387 ----- 0.891 -1.084 0.531 RESID 46 (N): 1.760 0.015 ----- 0.862 0.383 0.499 RESID 47 (L): -1.004 0.243 ----- 0.041 2.229 -0.350 RESID 48 (Q): -1.759 0.070 ----- -0.508 -0.272 -0.278 RESID 49 (C): 0.063 0.340 ----- -4.094 12.810 0.256 RESID 50 (I): -0.399 -0.160 ----- -0.930 -0.729 0.384 RESID 51 (C): -1.196 0.713 ----- -6.303 6.727 -0.739 RESID 52 (D): 3.368 0.696 ----- -0.525 1.596 0.265 RESID 53 (Y): 3.360 -0.435 ----- 0.541 -0.398 1.166 RESID 54 (C): -0.731 0.022 ----- -4.506 15.411 0.548 RESID 55 (E): 1.368 -0.434 ----- -0.019 -0.160 0.149 DATA CS_STAT_INFO N RMS: 2.212 ppm Count: 51 Average Difference: 0.126 +/- 2.230 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 55 Average Difference: -0.094 +/- 0.347 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.960 ppm Count: 53 Average Difference: 0.251 +/- 1.962 ppm DATA CS_STAT_INFO CB RMS: 5.125 ppm Count: 53 Average Difference: -1.729 +/- 4.871 ppm DATA CS_STAT_INFO HN RMS: 0.586 ppm Count: 51 Average Difference: -0.161 +/- 0.569 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.251 4.251 4.798 -0.547 RESID 2 (D): CA 59.484 59.484 54.180 5.304 RESID 2 (D): CB 39.412 39.412 40.942 -1.530 RESID 3 (K): HA 4.345 4.345 4.204 0.141 RESID 3 (K): CA 57.556 57.556 57.268 0.288 RESID 3 (K): CB 32.593 32.593 32.772 -0.179 RESID 4 (C): N 117.049 117.049 117.962 -0.913 RESID 4 (C): HA 4.728 4.728 4.910 -0.182 RESID 4 (C): CA 57.415 57.415 56.303 1.112 RESID 4 (C): CB 41.843 41.843 29.317 12.526 RESID 4 (C): H 8.486 8.486 7.942 0.544 RESID 5 (K): N 118.790 118.790 121.186 -2.396 RESID 5 (K): HA 5.571 5.571 4.843 0.728 RESID 5 (K): CA 55.290 55.290 55.736 -0.446 RESID 5 (K): CB 34.606 34.606 34.892 -0.287 RESID 5 (K): H 8.007 8.007 8.198 -0.191 RESID 6 (K): N 121.177 121.177 120.220 0.957 RESID 6 (K): HA 4.785 4.785 4.581 0.204 RESID 6 (K): CA 55.542 55.542 56.019 -0.477 RESID 6 (K): CB 36.902 36.902 35.732 1.170 RESID 6 (K): H 9.014 9.014 8.753 0.261 RESID 7 (V): N 127.629 127.629 124.179 3.450 RESID 7 (V): HA 4.026 4.026 4.034 -0.008 RESID 7 (V): CA 63.988 63.988 62.084 1.904 RESID 7 (V): CB 33.107 33.107 32.744 0.363 RESID 7 (V): H 8.837 8.837 8.636 0.201 RESID 8 (Y): N 130.003 130.003 129.354 0.649 RESID 8 (Y): HA 4.459 4.459 4.758 -0.299 RESID 8 (Y): CA 55.720 55.720 56.059 -0.339 RESID 8 (Y): CB 36.018 36.018 37.970 -1.952 RESID 8 (Y): H 9.251 9.251 8.290 0.961 RESID 9 (E): N 130.851 130.851 125.601 5.250 RESID 9 (E): HA 4.204 4.204 4.159 0.045 RESID 9 (E): CA 58.517 58.517 58.136 0.381 RESID 9 (E): CB 29.391 29.391 29.516 -0.125 RESID 9 (E): H 9.072 9.072 8.560 0.512 RESID 10 (N): N 116.120 116.120 117.259 -1.139 RESID 10 (N): HA 4.438 4.438 4.676 -0.238 RESID 10 (N): CA 54.587 54.587 52.622 1.965 RESID 10 (N): CB 37.278 37.278 37.859 -0.581 RESID 10 (N): H 9.301 9.301 7.623 1.678 RESID 11 (Y): N 122.436 122.436 119.970 2.466 RESID 11 (Y): HA 4.194 4.194 4.618 -0.424 RESID 11 (Y): CA 57.612 57.612 55.614 1.998 RESID 11 (Y): CB 39.467 39.467 41.992 -2.525 RESID 11 (Y): H 7.550 7.550 7.233 0.317 RESID 12 (P): HA 4.447 4.447 4.573 -0.126 RESID 12 (P): CA 62.498 62.498 62.690 -0.192 RESID 12 (P): CB 30.591 30.591 32.779 -2.188 RESID 13 (V): N 124.506 124.506 122.191 2.315 RESID 13 (V): HA 3.836 3.836 3.770 0.066 RESID 13 (V): CA 65.761 65.761 65.014 0.747 RESID 13 (V): CB 31.580 31.580 31.629 -0.049 RESID 13 (V): H 8.169 8.169 8.404 -0.235 RESID 14 (S): N 116.625 116.625 116.880 -0.255 RESID 14 (S): HA 4.206 4.206 4.390 -0.184 RESID 14 (S): CA 61.194 61.194 61.897 -0.703 RESID 14 (S): CB 62.041 62.041 62.538 -0.497 RESID 14 (S): H 8.396 8.396 8.296 0.100 RESID 15 (K): N 120.843 120.843 122.080 -1.237 RESID 15 (K): HA 4.200 4.200 4.038 0.162 RESID 15 (K): CA 59.623 59.623 59.227 0.396 RESID 15 (K): CB 32.186 32.186 32.037 0.149 RESID 15 (K): H 7.791 7.791 7.696 0.095 RESID 16 (C): N 115.949 115.949 117.437 -1.488 RESID 16 (C): HA 4.893 4.893 4.496 0.397 RESID 16 (C): CA 56.570 56.570 61.042 -4.473 RESID 16 (C): CB 41.437 41.437 26.781 14.656 RESID 16 (C): H 7.870 7.870 7.557 0.313 RESID 17 (Q): N 117.241 117.241 117.393 -0.152 RESID 17 (Q): HA 4.274 4.274 4.085 0.189 RESID 17 (Q): CA 56.937 56.937 57.197 -0.260 RESID 17 (Q): CB 29.187 29.187 28.654 0.533 RESID 17 (Q): H 7.560 7.560 7.680 -0.120 RESID 18 (L): N 120.537 120.537 121.126 -0.589 RESID 18 (L): HA 4.440 4.440 4.138 0.302 RESID 18 (L): CA 55.448 55.448 55.338 0.110 RESID 18 (L): CB 41.837 41.837 41.008 0.829 RESID 18 (L): H 7.369 7.369 7.406 -0.037 RESID 19 (R): N 121.697 121.697 122.472 -0.775 RESID 19 (R): HA 4.299 4.299 4.052 0.247 RESID 19 (R): CA 57.836 57.836 58.851 -1.015 RESID 19 (R): CB 30.392 30.392 30.313 0.079 RESID 19 (R): H 8.447 8.447 7.990 0.457 RESID 20 (I): N 116.439 116.439 116.656 -0.217 RESID 20 (I): HA 4.134 4.134 4.064 0.070 RESID 20 (I): CA 62.497 62.497 62.370 0.127 RESID 20 (I): CB 38.164 38.164 38.203 -0.039 RESID 20 (I): H 7.758 7.758 7.760 -0.002 RESID 21 (A): N 122.642 122.642 122.996 -0.354 RESID 21 (A): HA 4.382 4.382 4.556 -0.174 RESID 21 (A): CA 52.395 52.395 51.602 0.793 RESID 21 (A): CB 20.098 20.098 19.693 0.405 RESID 21 (A): H 7.727 7.727 7.240 0.487 RESID 22 (N): N 116.616 116.616 121.819 -5.203 RESID 22 (N): HA 4.791 4.791 4.932 -0.141 RESID 22 (N): CA 52.877 52.877 52.315 0.562 RESID 22 (N): CB 37.554 37.554 38.090 -0.536 RESID 22 (N): H 8.307 8.307 8.527 -0.220 RESID 23 (Q): N 124.357 124.357 124.027 0.330 RESID 23 (Q): HA 4.018 4.018 4.318 -0.300 RESID 23 (Q): CA 58.648 58.648 57.286 1.362 RESID 23 (Q): CB 29.399 29.399 28.634 0.765 RESID 23 (Q): H 8.542 8.542 8.282 0.260 RESID 24 (C): N 118.909 118.909 119.386 -0.477 RESID 24 (C): HA 4.284 4.284 3.988 0.296 RESID 24 (C): CA 58.406 58.406 63.186 -4.780 RESID 24 (C): CB 38.776 38.776 26.642 12.134 RESID 24 (C): H 8.352 8.352 8.716 -0.364 RESID 25 (N): N 118.182 118.182 119.270 -1.088 RESID 25 (N): HA 3.888 3.888 4.231 -0.343 RESID 25 (N): CA 57.672 57.672 56.479 1.193 RESID 25 (N): CB 39.773 39.773 37.259 2.514 RESID 25 (N): H 7.504 7.504 8.459 -0.955 RESID 26 (Y): N 117.354 117.354 119.272 -1.918 RESID 26 (Y): HA 3.965 3.965 4.161 -0.196 RESID 26 (Y): CA 62.162 62.162 61.888 0.274 RESID 26 (Y): CB 38.630 38.630 38.832 -0.202 RESID 26 (Y): H 7.322 7.322 7.565 -0.243 RESID 27 (D): N 119.874 119.874 120.090 -0.216 RESID 27 (D): HA 4.655 4.655 4.390 0.265 RESID 27 (D): CB 40.590 40.590 40.607 -0.017 RESID 27 (D): H 9.218 9.218 8.207 1.011 RESID 28 (C): N 119.782 119.782 118.967 0.815 RESID 28 (C): HA 4.168 4.168 3.896 0.272 RESID 28 (C): CA 60.914 60.914 62.705 -1.791 RESID 28 (C): CB 36.945 36.945 26.203 10.742 RESID 28 (C): H 9.171 9.171 8.350 0.821 RESID 29 (K): N 119.663 119.663 119.088 0.575 RESID 29 (K): HA 4.137 4.137 3.930 0.207 RESID 29 (K): CA 59.781 59.781 59.071 0.710 RESID 29 (K): CB 32.413 32.413 31.836 0.577 RESID 29 (K): H 7.546 7.546 7.461 0.085 RESID 30 (L): N 119.987 119.987 120.910 -0.923 RESID 30 (L): HA 4.111 4.111 3.951 0.160 RESID 30 (L): CA 57.672 57.672 57.807 -0.135 RESID 30 (L): CB 42.379 42.379 42.209 0.170 RESID 30 (L): H 8.226 8.226 7.733 0.493 RESID 31 (D): N 116.853 116.853 117.791 -0.938 RESID 31 (D): HA 4.546 4.546 4.593 -0.047 RESID 31 (D): CA 56.266 56.266 55.194 1.073 RESID 31 (D): CB 40.478 40.478 41.060 -0.582 RESID 31 (D): H 9.019 9.019 7.952 1.067 RESID 32 (K): N 112.075 112.075 118.674 -6.599 RESID 32 (K): HA 4.549 4.549 4.134 0.415 RESID 32 (K): CA 53.465 53.465 57.651 -4.186 RESID 32 (K): CB 31.865 31.865 32.645 -0.780 RESID 32 (K): H 6.639 6.639 8.153 -1.514 RESID 33 (H): N 112.955 112.955 115.167 -2.212 RESID 33 (H): HA 4.623 4.623 4.136 0.487 RESID 33 (H): CA 56.486 56.486 55.478 1.008 RESID 33 (H): CB 25.694 25.694 28.404 -2.710 RESID 33 (H): H 7.065 7.065 8.119 -1.054 RESID 34 (A): N 120.177 120.177 119.568 0.609 RESID 34 (A): HA 4.149 4.149 3.663 0.486 RESID 34 (A): CA 50.779 50.779 52.336 -1.556 RESID 34 (A): CB 19.118 19.118 19.506 -0.388 RESID 34 (A): H 7.716 7.716 7.060 0.656 RESID 35 (R): N 116.636 116.636 117.559 -0.923 RESID 35 (R): HA 4.206 4.206 4.031 0.175 RESID 35 (R): CA 58.076 58.076 58.434 -0.357 RESID 35 (R): CB 30.717 30.717 30.258 0.459 RESID 35 (R): H 8.295 8.295 8.015 0.280 RESID 36 (S): N 109.273 109.273 111.691 -2.418 RESID 36 (S): HA 4.646 4.646 4.366 0.280 RESID 36 (S): CA 57.703 57.703 58.351 -0.648 RESID 36 (S): CB 65.425 65.425 65.378 0.047 RESID 36 (S): H 8.026 8.026 8.240 -0.214 RESID 37 (G): N 107.305 107.305 111.279 -3.974 RESID 37 (G): CA 47.152 47.152 45.032 2.120 RESID 37 (G): H 8.679 8.679 7.824 0.855 RESID 38 (E): N 119.065 119.065 122.467 -3.402 RESID 38 (E): HA 4.402 4.402 4.570 -0.168 RESID 38 (E): CA 55.773 55.773 55.468 0.305 RESID 38 (E): CB 32.822 32.822 34.902 -2.080 RESID 38 (E): H 8.351 8.351 8.782 -0.431 RESID 39 (C): N 121.636 121.636 118.299 3.337 RESID 39 (C): HA 5.987 5.987 5.291 0.696 RESID 39 (C): CA 56.728 56.728 57.809 -1.081 RESID 39 (C): CB 45.019 45.019 28.310 16.709 RESID 39 (C): H 8.839 8.839 8.302 0.537 RESID 40 (F): N 121.987 121.987 120.409 1.578 RESID 40 (F): HA 4.770 4.770 4.770 -0.000 RESID 40 (F): CA 56.969 56.969 56.154 0.816 RESID 40 (F): CB 43.760 43.760 42.994 0.766 RESID 40 (F): H 9.214 9.214 8.639 0.575 RESID 41 (Y): N 121.905 121.905 120.259 1.646 RESID 41 (Y): HA 4.960 4.960 4.703 0.257 RESID 41 (Y): CA 58.532 58.532 58.636 -0.104 RESID 41 (Y): CB 40.302 40.302 39.253 1.049 RESID 41 (Y): H 8.557 8.557 8.751 -0.194 RESID 42 (D): N 123.133 123.133 121.757 1.376 RESID 42 (D): HA 4.753 4.753 4.815 -0.062 RESID 42 (D): CA 52.426 52.426 52.509 -0.083 RESID 42 (D): CB 41.620 41.620 42.524 -0.904 RESID 42 (D): H 8.603 8.603 8.484 0.119 RESID 43 (E): N 118.012 118.012 119.106 -1.094 RESID 43 (E): HA 4.209 4.209 4.105 0.104 RESID 43 (E): CA 58.865 58.865 59.592 -0.727 RESID 43 (E): CB 29.237 29.237 29.545 -0.308 RESID 43 (E): H 9.081 9.081 8.753 0.328 RESID 44 (K): N 120.047 120.047 116.964 3.083 RESID 44 (K): HA 4.444 4.444 4.344 0.100 RESID 44 (K): CA 55.661 55.661 55.790 -0.129 RESID 44 (K): CB 32.039 32.039 31.772 0.267 RESID 44 (K): H 8.162 8.162 8.422 -0.260 RESID 45 (R): N 113.453 113.453 115.390 -1.937 RESID 45 (R): HA 3.663 3.663 4.063 -0.400 RESID 45 (R): CA 57.736 57.736 57.112 0.624 RESID 45 (R): CB 26.390 26.390 26.949 -0.559 RESID 45 (R): H 8.335 8.335 8.115 0.220 RESID 46 (N): N 118.207 118.207 117.627 0.580 RESID 46 (N): HA 4.982 4.982 5.024 -0.042 RESID 46 (N): CA 53.066 53.066 51.840 1.226 RESID 46 (N): CB 39.293 39.293 39.697 -0.404 RESID 46 (N): H 8.745 8.745 9.022 -0.277 RESID 47 (L): N 125.815 125.815 126.984 -1.169 RESID 47 (L): HA 4.279 4.279 4.080 0.199 RESID 47 (L): CA 55.290 55.290 54.919 0.371 RESID 47 (L): CB 43.306 43.306 41.630 1.676 RESID 47 (L): H 8.509 8.509 8.819 -0.310 RESID 48 (Q): N 120.834 120.834 122.214 -1.380 RESID 48 (Q): HA 4.736 4.736 4.668 0.068 RESID 48 (Q): CA 54.105 54.105 53.900 0.205 RESID 48 (Q): CB 32.866 32.866 33.492 -0.626 RESID 48 (Q): H 8.589 8.589 8.860 -0.271 RESID 49 (C): N 121.829 121.829 123.239 -1.410 RESID 49 (C): HA 4.858 4.858 4.521 0.337 RESID 49 (C): CA 54.955 54.955 59.169 -4.214 RESID 49 (C): CB 38.445 38.445 25.555 12.890 RESID 49 (C): H 9.247 9.247 8.883 0.364 RESID 50 (I): N 129.010 129.010 130.040 -1.030 RESID 50 (I): HA 4.386 4.386 4.456 -0.070 RESID 50 (I): CA 60.421 60.421 61.953 -1.532 RESID 50 (I): CB 38.404 38.404 38.970 -0.566 RESID 50 (I): H 8.787 8.787 7.938 0.849 RESID 51 (C): N 126.108 126.108 127.982 -1.874 RESID 51 (C): HA 5.337 5.337 4.660 0.677 RESID 51 (C): CA 51.818 51.818 58.254 -6.436 RESID 51 (C): CB 35.982 35.982 29.646 6.336 RESID 51 (C): H 8.556 8.556 9.271 -0.715 RESID 52 (D): N 122.342 122.342 120.191 2.151 RESID 52 (D): HA 5.513 5.513 4.978 0.535 RESID 52 (D): CA 52.583 52.583 53.672 -1.089 RESID 52 (D): CB 42.831 42.831 42.465 0.366 RESID 52 (D): H 8.826 8.826 8.539 0.287 RESID 53 (Y): N 125.370 125.370 122.198 3.172 RESID 53 (Y): HA 4.258 4.258 4.579 -0.321 RESID 53 (Y): CA 59.665 59.665 59.043 0.622 RESID 53 (Y): CB 38.783 38.783 39.238 -0.455 RESID 53 (Y): H 9.734 9.734 8.662 1.072 RESID 54 (C): N 120.418 120.418 121.185 -0.767 RESID 54 (C): HA 4.494 4.494 4.434 0.060 RESID 54 (C): CA 55.143 55.143 59.660 -4.517 RESID 54 (C): CB 44.382 44.382 28.558 15.824 RESID 54 (C): H 9.478 9.478 8.759 0.719 RESID 55 (E): N 121.097 121.097 120.460 0.637 RESID 55 (E): HA 4.312 4.312 4.403 -0.091 RESID 55 (E): CA 56.010 56.010 57.608 -1.598 RESID 55 (E): CB 31.014 31.014 30.477 0.537 RESID 55 (E): H 8.423 8.423 8.227 0.196 N HA C CA CB H RESID 3 (K): ----- 0.141 ----- 0.288 -0.179 ----- RESID 4 (C): -0.913 -0.182 ----- 1.112 12.526 0.544 RESID 5 (K): -2.396 0.728 ----- -0.446 -0.287 -0.191 RESID 6 (K): 0.957 0.204 ----- -0.477 1.170 0.261 RESID 7 (V): 3.450 -0.008 ----- 1.904 0.363 0.201 RESID 8 (Y): 0.649 -0.299 ----- -0.339 -1.952 0.961 RESID 9 (E): 5.250 0.045 ----- 0.381 -0.125 0.512 RESID 10 (N): -1.139 -0.238 ----- 1.965 -0.581 1.678 RESID 11 (Y): 2.466 -0.424 ----- 1.998 -2.525 0.317 RESID 12 (P): ----- -0.126 ----- -0.192 -2.188 ----- RESID 13 (V): 2.315 0.066 ----- 0.747 -0.049 -0.235 RESID 14 (S): -0.255 -0.184 ----- -0.703 -0.497 0.100 RESID 15 (K): -1.237 0.162 ----- 0.396 0.149 0.095 RESID 16 (C): -1.488 0.397 ----- -4.473 14.656 0.313 RESID 17 (Q): -0.152 0.189 ----- -0.260 0.533 -0.120 RESID 18 (L): -0.589 0.302 ----- 0.110 0.829 -0.037 RESID 19 (R): -0.775 0.247 ----- -1.015 0.079 0.457 RESID 20 (I): -0.217 0.070 ----- 0.127 -0.039 -0.002 RESID 21 (A): -0.354 -0.174 ----- 0.793 0.405 0.487 RESID 22 (N): -5.203 -0.141 ----- 0.562 -0.536 -0.220 RESID 23 (Q): 0.330 -0.300 ----- 1.362 0.765 0.260 RESID 24 (C): -0.477 0.296 ----- -4.780 12.134 -0.364 RESID 25 (N): -1.088 -0.343 ----- 1.193 2.514 -0.955 RESID 26 (Y): -1.918 -0.196 ----- 0.274 -0.202 -0.243 RESID 27 (D): -0.216 0.265 ----- ----- -0.017 1.011 RESID 28 (C): 0.815 0.272 ----- -1.791 10.742 0.821 RESID 29 (K): 0.575 0.207 ----- 0.710 0.577 0.085 RESID 30 (L): -0.923 0.160 ----- -0.135 0.170 0.493 RESID 31 (D): -0.938 -0.047 ----- 1.073 -0.582 1.067 RESID 32 (K): -6.599 0.415 ----- -4.186 -0.780 -1.514 RESID 33 (H): -2.212 0.487 ----- 1.008 -2.710 -1.054 RESID 34 (A): 0.609 0.486 ----- -1.556 -0.388 0.656 RESID 35 (R): -0.923 0.175 ----- -0.357 0.459 0.280 RESID 36 (S): -2.418 0.280 ----- -0.648 0.047 -0.214 RESID 37 (G): -3.974 ----- ----- 2.120 ----- 0.855 RESID 38 (E): -3.402 -0.168 ----- 0.305 -2.080 -0.431 RESID 39 (C): 3.337 0.696 ----- -1.081 16.709 0.537 RESID 40 (F): 1.578 -0.000 ----- 0.816 0.766 0.575 RESID 41 (Y): 1.646 0.257 ----- -0.104 1.049 -0.194 RESID 42 (D): 1.376 -0.062 ----- -0.083 -0.904 0.119 RESID 43 (E): -1.094 0.104 ----- -0.727 -0.308 0.328 RESID 44 (K): 3.083 0.100 ----- -0.129 0.267 -0.260 RESID 45 (R): -1.937 -0.400 ----- 0.624 -0.559 0.220 RESID 46 (N): 0.580 -0.042 ----- 1.226 -0.404 -0.277 RESID 47 (L): -1.169 0.199 ----- 0.371 1.676 -0.310 RESID 48 (Q): -1.380 0.068 ----- 0.205 -0.626 -0.271 RESID 49 (C): -1.410 0.337 ----- -4.214 12.890 0.364 RESID 50 (I): -1.030 -0.070 ----- -1.532 -0.566 0.849 RESID 51 (C): -1.874 0.677 ----- -6.436 6.336 -0.715 RESID 52 (D): 2.151 0.535 ----- -1.089 0.366 0.287 RESID 53 (Y): 3.172 -0.321 ----- 0.622 -0.455 1.072 RESID 54 (C): -0.767 0.060 ----- -4.517 15.824 0.719 RESID 55 (E): 0.637 -0.091 ----- -1.598 0.537 0.196 DATA CS_STAT_INFO N RMS: 2.176 ppm Count: 51 Average Difference: 0.304 +/- 2.176 ppm DATA CS_STAT_INFO HA RMS: 0.342 ppm Count: 55 Average Difference: -0.106 +/- 0.328 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.003 ppm Count: 53 Average Difference: 0.288 +/- 2.001 ppm DATA CS_STAT_INFO CB RMS: 5.174 ppm Count: 53 Average Difference: -1.764 +/- 4.911 ppm DATA CS_STAT_INFO HN RMS: 0.605 ppm Count: 51 Average Difference: -0.179 +/- 0.583 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.251 4.251 4.370 -0.119 RESID 2 (D): CA 59.484 59.484 55.018 4.466 RESID 2 (D): CB 39.412 39.412 39.903 -0.491 RESID 3 (K): HA 4.345 4.345 4.368 -0.023 RESID 3 (K): CA 57.556 57.556 56.533 1.023 RESID 3 (K): CB 32.593 32.593 32.947 -0.354 RESID 4 (C): N 117.049 117.049 118.890 -1.841 RESID 4 (C): HA 4.728 4.728 4.880 -0.152 RESID 4 (C): CA 57.415 57.415 57.220 0.195 RESID 4 (C): CB 41.843 41.843 29.240 12.603 RESID 4 (C): H 8.486 8.486 7.790 0.696 RESID 5 (K): N 118.790 118.790 121.513 -2.723 RESID 5 (K): HA 5.571 5.571 4.904 0.667 RESID 5 (K): CA 55.290 55.290 55.837 -0.547 RESID 5 (K): CB 34.606 34.606 34.843 -0.236 RESID 5 (K): H 8.007 8.007 8.268 -0.261 RESID 6 (K): N 121.177 121.177 120.443 0.734 RESID 6 (K): HA 4.785 4.785 4.571 0.214 RESID 6 (K): CA 55.542 55.542 55.996 -0.454 RESID 6 (K): CB 36.902 36.902 35.525 1.377 RESID 6 (K): H 9.014 9.014 8.776 0.238 RESID 7 (V): N 127.629 127.629 124.863 2.766 RESID 7 (V): HA 4.026 4.026 4.147 -0.121 RESID 7 (V): CA 63.988 63.988 62.202 1.786 RESID 7 (V): CB 33.107 33.107 32.723 0.384 RESID 7 (V): H 8.837 8.837 8.691 0.146 RESID 8 (Y): N 130.003 130.003 129.979 0.024 RESID 8 (Y): HA 4.459 4.459 4.731 -0.272 RESID 8 (Y): CA 55.720 55.720 55.535 0.185 RESID 8 (Y): CB 36.018 36.018 38.147 -2.129 RESID 8 (Y): H 9.251 9.251 8.519 0.732 RESID 9 (E): N 130.851 130.851 124.659 6.192 RESID 9 (E): HA 4.204 4.204 4.045 0.159 RESID 9 (E): CA 58.517 58.517 58.230 0.287 RESID 9 (E): CB 29.391 29.391 29.333 0.058 RESID 9 (E): H 9.072 9.072 8.488 0.584 RESID 10 (N): N 116.120 116.120 117.558 -1.438 RESID 10 (N): HA 4.438 4.438 4.596 -0.158 RESID 10 (N): CA 54.587 54.587 52.794 1.793 RESID 10 (N): CB 37.278 37.278 37.410 -0.133 RESID 10 (N): H 9.301 9.301 7.621 1.680 RESID 11 (Y): N 122.436 122.436 120.288 2.148 RESID 11 (Y): HA 4.194 4.194 4.637 -0.443 RESID 11 (Y): CA 57.612 57.612 55.246 2.366 RESID 11 (Y): CB 39.467 39.467 41.821 -2.354 RESID 11 (Y): H 7.550 7.550 7.594 -0.044 RESID 12 (P): HA 4.447 4.447 4.553 -0.106 RESID 12 (P): CA 62.498 62.498 62.493 0.005 RESID 12 (P): CB 30.591 30.591 32.586 -1.995 RESID 13 (V): N 124.506 124.506 121.805 2.701 RESID 13 (V): HA 3.836 3.836 3.832 0.004 RESID 13 (V): CA 65.761 65.761 64.588 1.173 RESID 13 (V): CB 31.580 31.580 31.441 0.139 RESID 13 (V): H 8.169 8.169 8.445 -0.276 RESID 14 (S): N 116.625 116.625 117.073 -0.448 RESID 14 (S): HA 4.206 4.206 4.421 -0.215 RESID 14 (S): CA 61.194 61.194 62.168 -0.974 RESID 14 (S): CB 62.041 62.041 62.871 -0.830 RESID 14 (S): H 8.396 8.396 8.137 0.259 RESID 15 (K): N 120.843 120.843 121.215 -0.372 RESID 15 (K): HA 4.200 4.200 4.063 0.137 RESID 15 (K): CA 59.623 59.623 59.094 0.529 RESID 15 (K): CB 32.186 32.186 32.115 0.070 RESID 15 (K): H 7.791 7.791 8.107 -0.316 RESID 16 (C): N 115.949 115.949 117.595 -1.646 RESID 16 (C): HA 4.893 4.893 4.477 0.416 RESID 16 (C): CA 56.570 56.570 61.379 -4.809 RESID 16 (C): CB 41.437 41.437 26.605 14.832 RESID 16 (C): H 7.870 7.870 7.590 0.280 RESID 17 (Q): N 117.241 117.241 117.447 -0.206 RESID 17 (Q): HA 4.274 4.274 4.067 0.207 RESID 17 (Q): CA 56.937 56.937 57.424 -0.487 RESID 17 (Q): CB 29.187 29.187 28.625 0.562 RESID 17 (Q): H 7.560 7.560 7.590 -0.030 RESID 18 (L): N 120.537 120.537 121.319 -0.782 RESID 18 (L): HA 4.440 4.440 4.126 0.314 RESID 18 (L): CA 55.448 55.448 55.238 0.210 RESID 18 (L): CB 41.837 41.837 40.946 0.892 RESID 18 (L): H 7.369 7.369 7.318 0.051 RESID 19 (R): N 121.697 121.697 121.292 0.405 RESID 19 (R): HA 4.299 4.299 3.987 0.312 RESID 19 (R): CA 57.836 57.836 58.681 -0.845 RESID 19 (R): CB 30.392 30.392 30.241 0.151 RESID 19 (R): H 8.447 8.447 7.924 0.523 RESID 20 (I): N 116.439 116.439 119.050 -2.611 RESID 20 (I): HA 4.134 4.134 4.107 0.027 RESID 20 (I): CA 62.497 62.497 62.187 0.310 RESID 20 (I): CB 38.164 38.164 37.184 0.980 RESID 20 (I): H 7.758 7.758 7.745 0.013 RESID 21 (A): N 122.642 122.642 123.343 -0.701 RESID 21 (A): HA 4.382 4.382 4.478 -0.096 RESID 21 (A): CA 52.395 52.395 50.890 1.505 RESID 21 (A): CB 20.098 20.098 17.803 2.295 RESID 21 (A): H 7.727 7.727 7.900 -0.173 RESID 22 (N): N 116.616 116.616 120.767 -4.151 RESID 22 (N): HA 4.791 4.791 4.880 -0.089 RESID 22 (N): CA 52.877 52.877 52.503 0.374 RESID 22 (N): CB 37.554 37.554 38.271 -0.717 RESID 22 (N): H 8.307 8.307 8.307 0.000 RESID 23 (Q): N 124.357 124.357 123.617 0.740 RESID 23 (Q): HA 4.018 4.018 4.272 -0.254 RESID 23 (Q): CA 58.648 58.648 57.767 0.881 RESID 23 (Q): CB 29.399 29.399 28.757 0.642 RESID 23 (Q): H 8.542 8.542 8.256 0.286 RESID 24 (C): N 118.909 118.909 119.476 -0.567 RESID 24 (C): HA 4.284 4.284 3.898 0.386 RESID 24 (C): CA 58.406 58.406 62.932 -4.526 RESID 24 (C): CB 38.776 38.776 26.899 11.877 RESID 24 (C): H 8.352 8.352 8.513 -0.161 RESID 25 (N): N 118.182 118.182 118.978 -0.796 RESID 25 (N): HA 3.888 3.888 4.256 -0.368 RESID 25 (N): CA 57.672 57.672 56.590 1.082 RESID 25 (N): CB 39.773 39.773 37.459 2.314 RESID 25 (N): H 7.504 7.504 8.416 -0.912 RESID 26 (Y): N 117.354 117.354 119.365 -2.011 RESID 26 (Y): HA 3.965 3.965 4.219 -0.254 RESID 26 (Y): CA 62.162 62.162 61.304 0.858 RESID 26 (Y): CB 38.630 38.630 38.755 -0.125 RESID 26 (Y): H 7.322 7.322 7.608 -0.286 RESID 27 (D): N 119.874 119.874 120.185 -0.311 RESID 27 (D): HA 4.655 4.655 4.357 0.298 RESID 27 (D): CB 40.590 40.590 40.875 -0.285 RESID 27 (D): H 9.218 9.218 8.203 1.015 RESID 28 (C): N 119.782 119.782 119.071 0.711 RESID 28 (C): HA 4.168 4.168 3.912 0.256 RESID 28 (C): CA 60.914 60.914 62.709 -1.795 RESID 28 (C): CB 36.945 36.945 26.227 10.718 RESID 28 (C): H 9.171 9.171 8.270 0.901 RESID 29 (K): N 119.663 119.663 118.802 0.861 RESID 29 (K): HA 4.137 4.137 3.920 0.217 RESID 29 (K): CA 59.781 59.781 59.220 0.561 RESID 29 (K): CB 32.413 32.413 31.802 0.611 RESID 29 (K): H 7.546 7.546 7.413 0.133 RESID 30 (L): N 119.987 119.987 120.096 -0.109 RESID 30 (L): HA 4.111 4.111 3.842 0.269 RESID 30 (L): CA 57.672 57.672 58.010 -0.338 RESID 30 (L): CB 42.379 42.379 42.047 0.332 RESID 30 (L): H 8.226 8.226 7.577 0.649 RESID 31 (D): N 116.853 116.853 116.259 0.594 RESID 31 (D): HA 4.546 4.546 4.550 -0.004 RESID 31 (D): CA 56.266 56.266 55.242 1.024 RESID 31 (D): CB 40.478 40.478 41.502 -1.024 RESID 31 (D): H 9.019 9.019 7.871 1.148 RESID 32 (K): N 112.075 112.075 118.426 -6.351 RESID 32 (K): HA 4.549 4.549 4.135 0.414 RESID 32 (K): CA 53.465 53.465 57.701 -4.236 RESID 32 (K): CB 31.865 31.865 32.651 -0.786 RESID 32 (K): H 6.639 6.639 8.254 -1.615 RESID 33 (H): N 112.955 112.955 114.372 -1.417 RESID 33 (H): HA 4.623 4.623 4.173 0.450 RESID 33 (H): CA 56.486 56.486 56.347 0.139 RESID 33 (H): CB 25.694 25.694 27.697 -2.003 RESID 33 (H): H 7.065 7.065 8.104 -1.039 RESID 34 (A): N 120.177 120.177 119.279 0.898 RESID 34 (A): HA 4.149 4.149 3.730 0.419 RESID 34 (A): CA 50.779 50.779 52.254 -1.475 RESID 34 (A): CB 19.118 19.118 19.644 -0.526 RESID 34 (A): H 7.716 7.716 7.058 0.658 RESID 35 (R): N 116.636 116.636 116.923 -0.287 RESID 35 (R): HA 4.206 4.206 4.019 0.187 RESID 35 (R): CA 58.076 58.076 59.552 -1.476 RESID 35 (R): CB 30.717 30.717 31.083 -0.366 RESID 35 (R): H 8.295 8.295 8.313 -0.018 RESID 36 (S): N 109.273 109.273 111.489 -2.216 RESID 36 (S): HA 4.646 4.646 4.457 0.189 RESID 36 (S): CA 57.703 57.703 58.270 -0.567 RESID 36 (S): CB 65.425 65.425 66.171 -0.746 RESID 36 (S): H 8.026 8.026 8.692 -0.666 RESID 37 (G): N 107.305 107.305 111.646 -4.341 RESID 37 (G): CA 47.152 47.152 45.122 2.030 RESID 37 (G): H 8.679 8.679 8.401 0.278 RESID 38 (E): N 119.065 119.065 122.231 -3.166 RESID 38 (E): HA 4.402 4.402 4.552 -0.150 RESID 38 (E): CA 55.773 55.773 54.748 1.025 RESID 38 (E): CB 32.822 32.822 34.964 -2.142 RESID 38 (E): H 8.351 8.351 8.744 -0.393 RESID 39 (C): N 121.636 121.636 118.439 3.197 RESID 39 (C): HA 5.987 5.987 5.378 0.609 RESID 39 (C): CA 56.728 56.728 57.681 -0.953 RESID 39 (C): CB 45.019 45.019 28.589 16.430 RESID 39 (C): H 8.839 8.839 8.265 0.574 RESID 40 (F): N 121.987 121.987 120.085 1.902 RESID 40 (F): HA 4.770 4.770 4.820 -0.050 RESID 40 (F): CA 56.969 56.969 56.532 0.437 RESID 40 (F): CB 43.760 43.760 42.810 0.950 RESID 40 (F): H 9.214 9.214 8.964 0.250 RESID 41 (Y): N 121.905 121.905 120.295 1.610 RESID 41 (Y): HA 4.960 4.960 4.826 0.134 RESID 41 (Y): CA 58.532 58.532 58.594 -0.062 RESID 41 (Y): CB 40.302 40.302 39.199 1.103 RESID 41 (Y): H 8.557 8.557 8.831 -0.274 RESID 42 (D): N 123.133 123.133 121.638 1.495 RESID 42 (D): HA 4.753 4.753 4.859 -0.106 RESID 42 (D): CA 52.426 52.426 52.369 0.057 RESID 42 (D): CB 41.620 41.620 41.729 -0.109 RESID 42 (D): H 8.603 8.603 8.587 0.016 RESID 43 (E): N 118.012 118.012 116.548 1.464 RESID 43 (E): HA 4.209 4.209 4.108 0.101 RESID 43 (E): CA 58.865 58.865 58.320 0.545 RESID 43 (E): CB 29.237 29.237 29.344 -0.107 RESID 43 (E): H 9.081 9.081 8.636 0.445 RESID 44 (K): N 120.047 120.047 118.422 1.625 RESID 44 (K): HA 4.444 4.444 4.400 0.044 RESID 44 (K): CA 55.661 55.661 55.105 0.555 RESID 44 (K): CB 32.039 32.039 32.655 -0.616 RESID 44 (K): H 8.162 8.162 7.994 0.168 RESID 45 (R): N 113.453 113.453 114.773 -1.320 RESID 45 (R): HA 3.663 3.663 4.043 -0.380 RESID 45 (R): CA 57.736 57.736 56.956 0.780 RESID 45 (R): CB 26.390 26.390 26.761 -0.371 RESID 45 (R): H 8.335 8.335 7.960 0.375 RESID 46 (N): N 118.207 118.207 117.862 0.345 RESID 46 (N): HA 4.982 4.982 5.033 -0.051 RESID 46 (N): CA 53.066 53.066 51.631 1.435 RESID 46 (N): CB 39.293 39.293 40.075 -0.783 RESID 46 (N): H 8.745 8.745 9.090 -0.345 RESID 47 (L): N 125.815 125.815 126.466 -0.651 RESID 47 (L): HA 4.279 4.279 4.021 0.258 RESID 47 (L): CA 55.290 55.290 55.070 0.220 RESID 47 (L): CB 43.306 43.306 41.846 1.460 RESID 47 (L): H 8.509 8.509 8.772 -0.263 RESID 48 (Q): N 120.834 120.834 122.458 -1.624 RESID 48 (Q): HA 4.736 4.736 4.666 0.070 RESID 48 (Q): CA 54.105 54.105 54.385 -0.280 RESID 48 (Q): CB 32.866 32.866 33.513 -0.647 RESID 48 (Q): H 8.589 8.589 8.996 -0.407 RESID 49 (C): N 121.829 121.829 123.075 -1.246 RESID 49 (C): HA 4.858 4.858 4.572 0.286 RESID 49 (C): CA 54.955 54.955 59.143 -4.188 RESID 49 (C): CB 38.445 38.445 25.721 12.724 RESID 49 (C): H 9.247 9.247 9.021 0.226 RESID 50 (I): N 129.010 129.010 130.194 -1.184 RESID 50 (I): HA 4.386 4.386 4.536 -0.150 RESID 50 (I): CA 60.421 60.421 61.518 -1.097 RESID 50 (I): CB 38.404 38.404 39.179 -0.776 RESID 50 (I): H 8.787 8.787 8.455 0.332 RESID 51 (C): N 126.108 126.108 127.405 -1.297 RESID 51 (C): HA 5.337 5.337 4.638 0.699 RESID 51 (C): CA 51.818 51.818 58.148 -6.330 RESID 51 (C): CB 35.982 35.982 29.246 6.736 RESID 51 (C): H 8.556 8.556 9.283 -0.727 RESID 52 (D): N 122.342 122.342 118.982 3.360 RESID 52 (D): HA 5.513 5.513 4.820 0.693 RESID 52 (D): CA 52.583 52.583 53.094 -0.511 RESID 52 (D): CB 42.831 42.831 41.250 1.581 RESID 52 (D): H 8.826 8.826 8.560 0.266 RESID 53 (Y): N 125.370 125.370 122.105 3.265 RESID 53 (Y): HA 4.258 4.258 4.698 -0.440 RESID 53 (Y): CA 59.665 59.665 59.080 0.585 RESID 53 (Y): CB 38.783 38.783 39.559 -0.776 RESID 53 (Y): H 9.734 9.734 8.526 1.208 RESID 54 (C): N 120.418 120.418 120.764 -0.346 RESID 54 (C): HA 4.494 4.494 4.421 0.073 RESID 54 (C): CA 55.143 55.143 59.795 -4.652 RESID 54 (C): CB 44.382 44.382 28.855 15.527 RESID 54 (C): H 9.478 9.478 8.915 0.563 RESID 55 (E): N 121.097 121.097 118.771 2.326 RESID 55 (E): HA 4.312 4.312 4.042 0.270 RESID 55 (E): CA 56.010 56.010 57.270 -1.260 RESID 55 (E): CB 31.014 31.014 29.857 1.157 RESID 55 (E): H 8.423 8.423 8.148 0.275 N HA C CA CB H RESID 3 (K): ----- -0.023 ----- 1.023 -0.354 ----- RESID 4 (C): -1.841 -0.152 ----- 0.195 12.603 0.696 RESID 5 (K): -2.723 0.667 ----- -0.547 -0.236 -0.261 RESID 6 (K): 0.734 0.214 ----- -0.454 1.377 0.238 RESID 7 (V): 2.766 -0.121 ----- 1.786 0.384 0.146 RESID 8 (Y): 0.024 -0.272 ----- 0.185 -2.129 0.732 RESID 9 (E): 6.192 0.159 ----- 0.287 0.058 0.584 RESID 10 (N): -1.438 -0.158 ----- 1.793 -0.133 1.680 RESID 11 (Y): 2.148 -0.443 ----- 2.366 -2.354 -0.044 RESID 12 (P): ----- -0.106 ----- 0.005 -1.995 ----- RESID 13 (V): 2.701 0.004 ----- 1.173 0.139 -0.276 RESID 14 (S): -0.448 -0.215 ----- -0.974 -0.830 0.259 RESID 15 (K): -0.372 0.137 ----- 0.529 0.070 -0.316 RESID 16 (C): -1.646 0.416 ----- -4.809 14.832 0.280 RESID 17 (Q): -0.206 0.207 ----- -0.487 0.562 -0.030 RESID 18 (L): -0.782 0.314 ----- 0.210 0.892 0.051 RESID 19 (R): 0.405 0.312 ----- -0.845 0.151 0.523 RESID 20 (I): -2.611 0.027 ----- 0.310 0.980 0.013 RESID 21 (A): -0.701 -0.096 ----- 1.505 2.295 -0.173 RESID 22 (N): -4.151 -0.089 ----- 0.374 -0.717 0.000 RESID 23 (Q): 0.740 -0.254 ----- 0.881 0.642 0.286 RESID 24 (C): -0.567 0.386 ----- -4.526 11.877 -0.161 RESID 25 (N): -0.796 -0.368 ----- 1.082 2.314 -0.912 RESID 26 (Y): -2.011 -0.254 ----- 0.858 -0.125 -0.286 RESID 27 (D): -0.311 0.298 ----- ----- -0.285 1.015 RESID 28 (C): 0.711 0.256 ----- -1.795 10.718 0.901 RESID 29 (K): 0.861 0.217 ----- 0.561 0.611 0.133 RESID 30 (L): -0.109 0.269 ----- -0.338 0.332 0.649 RESID 31 (D): 0.594 -0.004 ----- 1.024 -1.024 1.148 RESID 32 (K): -6.351 0.414 ----- -4.236 -0.786 -1.615 RESID 33 (H): -1.417 0.450 ----- 0.139 -2.003 -1.039 RESID 34 (A): 0.898 0.419 ----- -1.475 -0.526 0.658 RESID 35 (R): -0.287 0.187 ----- -1.476 -0.366 -0.018 RESID 36 (S): -2.216 0.189 ----- -0.567 -0.746 -0.666 RESID 37 (G): -4.341 ----- ----- 2.030 ----- 0.278 RESID 38 (E): -3.166 -0.150 ----- 1.025 -2.142 -0.393 RESID 39 (C): 3.197 0.609 ----- -0.953 16.430 0.574 RESID 40 (F): 1.902 -0.050 ----- 0.437 0.950 0.250 RESID 41 (Y): 1.610 0.134 ----- -0.062 1.103 -0.274 RESID 42 (D): 1.495 -0.106 ----- 0.057 -0.109 0.016 RESID 43 (E): 1.464 0.101 ----- 0.545 -0.107 0.445 RESID 44 (K): 1.625 0.044 ----- 0.555 -0.616 0.168 RESID 45 (R): -1.320 -0.380 ----- 0.780 -0.371 0.375 RESID 46 (N): 0.345 -0.051 ----- 1.435 -0.783 -0.345 RESID 47 (L): -0.651 0.258 ----- 0.220 1.460 -0.263 RESID 48 (Q): -1.624 0.070 ----- -0.280 -0.647 -0.407 RESID 49 (C): -1.246 0.286 ----- -4.188 12.724 0.226 RESID 50 (I): -1.184 -0.150 ----- -1.097 -0.776 0.332 RESID 51 (C): -1.297 0.699 ----- -6.330 6.736 -0.727 RESID 52 (D): 3.360 0.693 ----- -0.511 1.581 0.266 RESID 53 (Y): 3.265 -0.440 ----- 0.585 -0.776 1.208 RESID 54 (C): -0.346 0.073 ----- -4.652 15.527 0.563 RESID 55 (E): 2.326 0.270 ----- -1.260 1.157 0.275 DATA CS_STAT_INFO N RMS: 2.189 ppm Count: 51 Average Difference: 0.133 +/- 2.207 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 55 Average Difference: -0.117 +/- 0.324 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.970 ppm Count: 53 Average Difference: 0.254 +/- 1.972 ppm DATA CS_STAT_INFO CB RMS: 5.152 ppm Count: 53 Average Difference: -1.832 +/- 4.861 ppm DATA CS_STAT_INFO HN RMS: 0.597 ppm Count: 51 Average Difference: -0.133 +/- 0.588 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.251 4.251 4.635 -0.384 RESID 2 (D): CA 59.484 59.484 54.542 4.942 RESID 2 (D): CB 39.412 39.412 40.405 -0.993 RESID 3 (K): HA 4.345 4.345 4.308 0.037 RESID 3 (K): CA 57.556 57.556 56.709 0.847 RESID 3 (K): CB 32.593 32.593 32.437 0.156 RESID 4 (C): N 117.049 117.049 117.675 -0.626 RESID 4 (C): HA 4.728 4.728 4.923 -0.195 RESID 4 (C): CA 57.415 57.415 56.819 0.596 RESID 4 (C): CB 41.843 41.843 29.571 12.272 RESID 4 (C): H 8.486 8.486 7.996 0.490 RESID 5 (K): N 118.790 118.790 121.136 -2.346 RESID 5 (K): HA 5.571 5.571 4.822 0.749 RESID 5 (K): CA 55.290 55.290 55.706 -0.416 RESID 5 (K): CB 34.606 34.606 35.004 -0.398 RESID 5 (K): H 8.007 8.007 8.191 -0.184 RESID 6 (K): N 121.177 121.177 120.410 0.767 RESID 6 (K): HA 4.785 4.785 4.521 0.264 RESID 6 (K): CA 55.542 55.542 56.059 -0.517 RESID 6 (K): CB 36.902 36.902 35.710 1.192 RESID 6 (K): H 9.014 9.014 8.720 0.294 RESID 7 (V): N 127.629 127.629 125.338 2.291 RESID 7 (V): HA 4.026 4.026 4.253 -0.227 RESID 7 (V): CA 63.988 63.988 61.487 2.501 RESID 7 (V): CB 33.107 33.107 32.583 0.524 RESID 7 (V): H 8.837 8.837 8.583 0.254 RESID 8 (Y): N 130.003 130.003 130.209 -0.206 RESID 8 (Y): HA 4.459 4.459 4.753 -0.294 RESID 8 (Y): CA 55.720 55.720 55.591 0.129 RESID 8 (Y): CB 36.018 36.018 38.181 -2.163 RESID 8 (Y): H 9.251 9.251 8.558 0.693 RESID 9 (E): N 130.851 130.851 125.193 5.658 RESID 9 (E): HA 4.204 4.204 3.990 0.214 RESID 9 (E): CA 58.517 58.517 58.943 -0.426 RESID 9 (E): CB 29.391 29.391 29.427 -0.036 RESID 9 (E): H 9.072 9.072 8.405 0.666 RESID 10 (N): N 116.120 116.120 116.969 -0.849 RESID 10 (N): HA 4.438 4.438 4.578 -0.140 RESID 10 (N): CA 54.587 54.587 52.982 1.605 RESID 10 (N): CB 37.278 37.278 37.169 0.109 RESID 10 (N): H 9.301 9.301 7.643 1.658 RESID 11 (Y): N 122.436 122.436 120.887 1.549 RESID 11 (Y): HA 4.194 4.194 4.669 -0.475 RESID 11 (Y): CA 57.612 57.612 55.509 2.103 RESID 11 (Y): CB 39.467 39.467 41.970 -2.503 RESID 11 (Y): H 7.550 7.550 7.586 -0.036 RESID 12 (P): HA 4.447 4.447 4.577 -0.130 RESID 12 (P): CA 62.498 62.498 62.613 -0.115 RESID 12 (P): CB 30.591 30.591 32.906 -2.315 RESID 13 (V): N 124.506 124.506 120.974 3.532 RESID 13 (V): HA 3.836 3.836 3.872 -0.036 RESID 13 (V): CA 65.761 65.761 64.518 1.243 RESID 13 (V): CB 31.580 31.580 31.758 -0.178 RESID 13 (V): H 8.169 8.169 8.357 -0.188 RESID 14 (S): N 116.625 116.625 116.419 0.206 RESID 14 (S): HA 4.206 4.206 4.209 -0.003 RESID 14 (S): CA 61.194 61.194 61.557 -0.363 RESID 14 (S): CB 62.041 62.041 62.649 -0.608 RESID 14 (S): H 8.396 8.396 8.185 0.211 RESID 15 (K): N 120.843 120.843 122.208 -1.365 RESID 15 (K): HA 4.200 4.200 4.043 0.157 RESID 15 (K): CA 59.623 59.623 59.133 0.490 RESID 15 (K): CB 32.186 32.186 32.127 0.059 RESID 15 (K): H 7.791 7.791 7.959 -0.168 RESID 16 (C): N 115.949 115.949 115.035 0.914 RESID 16 (C): HA 4.893 4.893 4.411 0.482 RESID 16 (C): CA 56.570 56.570 60.351 -3.781 RESID 16 (C): CB 41.437 41.437 26.350 15.087 RESID 16 (C): H 7.870 7.870 7.575 0.295 RESID 17 (Q): N 117.241 117.241 116.997 0.244 RESID 17 (Q): HA 4.274 4.274 4.284 -0.010 RESID 17 (Q): CA 56.937 56.937 55.889 1.048 RESID 17 (Q): CB 29.187 29.187 29.201 -0.014 RESID 17 (Q): H 7.560 7.560 7.669 -0.109 RESID 18 (L): N 120.537 120.537 122.614 -2.077 RESID 18 (L): HA 4.440 4.440 4.127 0.313 RESID 18 (L): CA 55.448 55.448 55.539 -0.091 RESID 18 (L): CB 41.837 41.837 41.069 0.768 RESID 18 (L): H 7.369 7.369 7.384 -0.015 RESID 19 (R): N 121.697 121.697 122.373 -0.676 RESID 19 (R): HA 4.299 4.299 4.040 0.259 RESID 19 (R): CA 57.836 57.836 58.083 -0.247 RESID 19 (R): CB 30.392 30.392 30.109 0.283 RESID 19 (R): H 8.447 8.447 8.011 0.436 RESID 20 (I): N 116.439 116.439 117.162 -0.723 RESID 20 (I): HA 4.134 4.134 4.042 0.092 RESID 20 (I): CA 62.497 62.497 62.463 0.034 RESID 20 (I): CB 38.164 38.164 38.145 0.019 RESID 20 (I): H 7.758 7.758 7.780 -0.022 RESID 21 (A): N 122.642 122.642 123.069 -0.427 RESID 21 (A): HA 4.382 4.382 4.523 -0.141 RESID 21 (A): CA 52.395 52.395 51.437 0.959 RESID 21 (A): CB 20.098 20.098 19.542 0.556 RESID 21 (A): H 7.727 7.727 7.230 0.497 RESID 22 (N): N 116.616 116.616 121.642 -5.026 RESID 22 (N): HA 4.791 4.791 4.682 0.109 RESID 22 (N): CA 52.877 52.877 52.786 0.091 RESID 22 (N): CB 37.554 37.554 37.964 -0.410 RESID 22 (N): H 8.307 8.307 8.575 -0.268 RESID 23 (Q): N 124.357 124.357 123.151 1.206 RESID 23 (Q): HA 4.018 4.018 4.305 -0.287 RESID 23 (Q): CA 58.648 58.648 57.848 0.800 RESID 23 (Q): CB 29.399 29.399 28.694 0.705 RESID 23 (Q): H 8.542 8.542 8.160 0.382 RESID 24 (C): N 118.909 118.909 119.215 -0.306 RESID 24 (C): HA 4.284 4.284 4.094 0.190 RESID 24 (C): CA 58.406 58.406 63.337 -4.931 RESID 24 (C): CB 38.776 38.776 26.673 12.103 RESID 24 (C): H 8.352 8.352 8.660 -0.308 RESID 25 (N): N 118.182 118.182 117.425 0.757 RESID 25 (N): HA 3.888 3.888 4.427 -0.539 RESID 25 (N): CA 57.672 57.672 56.834 0.838 RESID 25 (N): CB 39.773 39.773 38.455 1.318 RESID 25 (N): H 7.504 7.504 8.381 -0.877 RESID 26 (Y): N 117.354 117.354 118.968 -1.614 RESID 26 (Y): HA 3.965 3.965 4.167 -0.202 RESID 26 (Y): CA 62.162 62.162 61.844 0.318 RESID 26 (Y): CB 38.630 38.630 38.962 -0.332 RESID 26 (Y): H 7.322 7.322 7.544 -0.222 RESID 27 (D): N 119.874 119.874 120.278 -0.404 RESID 27 (D): HA 4.655 4.655 4.271 0.384 RESID 27 (D): CB 40.590 40.590 40.904 -0.314 RESID 27 (D): H 9.218 9.218 8.495 0.723 RESID 28 (C): N 119.782 119.782 118.731 1.051 RESID 28 (C): HA 4.168 4.168 3.937 0.231 RESID 28 (C): CA 60.914 60.914 62.567 -1.653 RESID 28 (C): CB 36.945 36.945 26.398 10.547 RESID 28 (C): H 9.171 9.171 8.284 0.887 RESID 29 (K): N 119.663 119.663 118.765 0.898 RESID 29 (K): HA 4.137 4.137 3.940 0.197 RESID 29 (K): CA 59.781 59.781 58.787 0.994 RESID 29 (K): CB 32.413 32.413 31.887 0.526 RESID 29 (K): H 7.546 7.546 7.386 0.160 RESID 30 (L): N 119.987 119.987 121.266 -1.279 RESID 30 (L): HA 4.111 4.111 3.794 0.317 RESID 30 (L): CA 57.672 57.672 57.777 -0.105 RESID 30 (L): CB 42.379 42.379 42.231 0.148 RESID 30 (L): H 8.226 8.226 8.041 0.185 RESID 31 (D): N 116.853 116.853 115.189 1.664 RESID 31 (D): HA 4.546 4.546 4.528 0.018 RESID 31 (D): CA 56.266 56.266 56.054 0.212 RESID 31 (D): CB 40.478 40.478 42.275 -1.797 RESID 31 (D): H 9.019 9.019 7.810 1.209 RESID 32 (K): N 112.075 112.075 117.394 -5.319 RESID 32 (K): HA 4.549 4.549 4.112 0.437 RESID 32 (K): CA 53.465 53.465 57.699 -4.234 RESID 32 (K): CB 31.865 31.865 32.739 -0.874 RESID 32 (K): H 6.639 6.639 8.199 -1.560 RESID 33 (H): N 112.955 112.955 114.601 -1.646 RESID 33 (H): HA 4.623 4.623 4.127 0.496 RESID 33 (H): CA 56.486 56.486 55.495 0.991 RESID 33 (H): CB 25.694 25.694 28.376 -2.682 RESID 33 (H): H 7.065 7.065 8.002 -0.937 RESID 34 (A): N 120.177 120.177 119.100 1.077 RESID 34 (A): HA 4.149 4.149 3.725 0.424 RESID 34 (A): CA 50.779 50.779 52.382 -1.603 RESID 34 (A): CB 19.118 19.118 19.587 -0.469 RESID 34 (A): H 7.716 7.716 7.004 0.712 RESID 35 (R): N 116.636 116.636 117.236 -0.600 RESID 35 (R): HA 4.206 4.206 4.014 0.192 RESID 35 (R): CA 58.076 58.076 59.533 -1.457 RESID 35 (R): CB 30.717 30.717 30.747 -0.031 RESID 35 (R): H 8.295 8.295 7.991 0.304 RESID 36 (S): N 109.273 109.273 111.075 -1.802 RESID 36 (S): HA 4.646 4.646 4.409 0.237 RESID 36 (S): CA 57.703 57.703 58.117 -0.414 RESID 36 (S): CB 65.425 65.425 65.084 0.341 RESID 36 (S): H 8.026 8.026 7.977 0.049 RESID 37 (G): N 107.305 107.305 110.165 -2.860 RESID 37 (G): CA 47.152 47.152 44.855 2.297 RESID 37 (G): H 8.679 8.679 7.845 0.834 RESID 38 (E): N 119.065 119.065 122.354 -3.289 RESID 38 (E): HA 4.402 4.402 4.547 -0.145 RESID 38 (E): CA 55.773 55.773 54.638 1.135 RESID 38 (E): CB 32.822 32.822 34.910 -2.088 RESID 38 (E): H 8.351 8.351 8.802 -0.451 RESID 39 (C): N 121.636 121.636 118.372 3.264 RESID 39 (C): HA 5.987 5.987 5.430 0.557 RESID 39 (C): CA 56.728 56.728 57.784 -1.056 RESID 39 (C): CB 45.019 45.019 28.752 16.267 RESID 39 (C): H 8.839 8.839 8.300 0.539 RESID 40 (F): N 121.987 121.987 120.293 1.694 RESID 40 (F): HA 4.770 4.770 4.814 -0.044 RESID 40 (F): CA 56.969 56.969 56.529 0.440 RESID 40 (F): CB 43.760 43.760 42.895 0.865 RESID 40 (F): H 9.214 9.214 8.970 0.244 RESID 41 (Y): N 121.905 121.905 119.680 2.225 RESID 41 (Y): HA 4.960 4.960 4.599 0.361 RESID 41 (Y): CA 58.532 58.532 59.437 -0.905 RESID 41 (Y): CB 40.302 40.302 39.024 1.278 RESID 41 (Y): H 8.557 8.557 8.672 -0.115 RESID 42 (D): N 123.133 123.133 120.553 2.580 RESID 42 (D): HA 4.753 4.753 4.808 -0.055 RESID 42 (D): CA 52.426 52.426 53.139 -0.713 RESID 42 (D): CB 41.620 41.620 42.815 -1.195 RESID 42 (D): H 8.603 8.603 8.251 0.352 RESID 43 (E): N 118.012 118.012 119.313 -1.301 RESID 43 (E): HA 4.209 4.209 4.126 0.083 RESID 43 (E): CA 58.865 58.865 58.773 0.092 RESID 43 (E): CB 29.237 29.237 29.572 -0.335 RESID 43 (E): H 9.081 9.081 8.723 0.358 RESID 44 (K): N 120.047 120.047 117.424 2.623 RESID 44 (K): HA 4.444 4.444 4.396 0.048 RESID 44 (K): CA 55.661 55.661 55.323 0.338 RESID 44 (K): CB 32.039 32.039 32.631 -0.592 RESID 44 (K): H 8.162 8.162 7.778 0.384 RESID 45 (R): N 113.453 113.453 116.414 -2.961 RESID 45 (R): HA 3.663 3.663 4.142 -0.479 RESID 45 (R): CA 57.736 57.736 56.793 0.943 RESID 45 (R): CB 26.390 26.390 27.500 -1.111 RESID 45 (R): H 8.335 8.335 7.806 0.529 RESID 46 (N): N 118.207 118.207 116.402 1.805 RESID 46 (N): HA 4.982 4.982 4.944 0.038 RESID 46 (N): CA 53.066 53.066 51.909 1.157 RESID 46 (N): CB 39.293 39.293 39.067 0.226 RESID 46 (N): H 8.745 8.745 8.274 0.471 RESID 47 (L): N 125.815 125.815 126.719 -0.904 RESID 47 (L): HA 4.279 4.279 4.024 0.255 RESID 47 (L): CA 55.290 55.290 55.225 0.065 RESID 47 (L): CB 43.306 43.306 41.135 2.171 RESID 47 (L): H 8.509 8.509 8.751 -0.242 RESID 48 (Q): N 120.834 120.834 122.854 -2.020 RESID 48 (Q): HA 4.736 4.736 4.632 0.104 RESID 48 (Q): CA 54.105 54.105 54.675 -0.570 RESID 48 (Q): CB 32.866 32.866 33.186 -0.320 RESID 48 (Q): H 8.589 8.589 8.990 -0.401 RESID 49 (C): N 121.829 121.829 121.870 -0.041 RESID 49 (C): HA 4.858 4.858 4.575 0.283 RESID 49 (C): CA 54.955 54.955 59.047 -4.092 RESID 49 (C): CB 38.445 38.445 25.724 12.721 RESID 49 (C): H 9.247 9.247 9.022 0.225 RESID 50 (I): N 129.010 129.010 129.152 -0.142 RESID 50 (I): HA 4.386 4.386 4.456 -0.070 RESID 50 (I): CA 60.421 60.421 61.730 -1.309 RESID 50 (I): CB 38.404 38.404 38.977 -0.573 RESID 50 (I): H 8.787 8.787 8.470 0.317 RESID 51 (C): N 126.108 126.108 127.284 -1.176 RESID 51 (C): HA 5.337 5.337 4.702 0.635 RESID 51 (C): CA 51.818 51.818 58.384 -6.566 RESID 51 (C): CB 35.982 35.982 29.805 6.178 RESID 51 (C): H 8.556 8.556 9.316 -0.760 RESID 52 (D): N 122.342 122.342 120.351 1.991 RESID 52 (D): HA 5.513 5.513 4.856 0.657 RESID 52 (D): CA 52.583 52.583 53.807 -1.224 RESID 52 (D): CB 42.831 42.831 43.205 -0.374 RESID 52 (D): H 8.826 8.826 8.441 0.385 RESID 53 (Y): N 125.370 125.370 122.993 2.377 RESID 53 (Y): HA 4.258 4.258 4.571 -0.313 RESID 53 (Y): CA 59.665 59.665 58.889 0.776 RESID 53 (Y): CB 38.783 38.783 39.244 -0.461 RESID 53 (Y): H 9.734 9.734 8.707 1.027 RESID 54 (C): N 120.418 120.418 121.362 -0.944 RESID 54 (C): HA 4.494 4.494 4.470 0.024 RESID 54 (C): CA 55.143 55.143 59.627 -4.484 RESID 54 (C): CB 44.382 44.382 28.967 15.415 RESID 54 (C): H 9.478 9.478 8.849 0.629 RESID 55 (E): N 121.097 121.097 118.956 2.141 RESID 55 (E): HA 4.312 4.312 4.693 -0.381 RESID 55 (E): CA 56.010 56.010 56.057 -0.047 RESID 55 (E): CB 31.014 31.014 32.499 -1.485 RESID 55 (E): H 8.423 8.423 7.996 0.427 N HA C CA CB H RESID 3 (K): ----- 0.037 ----- 0.847 0.156 ----- RESID 4 (C): -0.626 -0.195 ----- 0.596 12.272 0.490 RESID 5 (K): -2.346 0.749 ----- -0.416 -0.398 -0.184 RESID 6 (K): 0.767 0.264 ----- -0.517 1.192 0.294 RESID 7 (V): 2.291 -0.227 ----- 2.501 0.524 0.254 RESID 8 (Y): -0.206 -0.294 ----- 0.129 -2.163 0.693 RESID 9 (E): 5.658 0.214 ----- -0.426 -0.036 0.666 RESID 10 (N): -0.849 -0.140 ----- 1.605 0.109 1.658 RESID 11 (Y): 1.549 -0.475 ----- 2.103 -2.503 -0.036 RESID 12 (P): ----- -0.130 ----- -0.115 -2.315 ----- RESID 13 (V): 3.532 -0.036 ----- 1.243 -0.178 -0.188 RESID 14 (S): 0.206 -0.003 ----- -0.363 -0.608 0.211 RESID 15 (K): -1.365 0.157 ----- 0.490 0.059 -0.168 RESID 16 (C): 0.914 0.482 ----- -3.781 15.087 0.295 RESID 17 (Q): 0.244 -0.010 ----- 1.048 -0.014 -0.109 RESID 18 (L): -2.077 0.313 ----- -0.091 0.768 -0.015 RESID 19 (R): -0.676 0.259 ----- -0.247 0.283 0.436 RESID 20 (I): -0.723 0.092 ----- 0.034 0.019 -0.022 RESID 21 (A): -0.427 -0.141 ----- 0.959 0.556 0.497 RESID 22 (N): -5.026 0.109 ----- 0.091 -0.410 -0.268 RESID 23 (Q): 1.206 -0.287 ----- 0.800 0.705 0.382 RESID 24 (C): -0.306 0.190 ----- -4.931 12.103 -0.308 RESID 25 (N): 0.757 -0.539 ----- 0.838 1.318 -0.877 RESID 26 (Y): -1.614 -0.202 ----- 0.318 -0.332 -0.222 RESID 27 (D): -0.404 0.384 ----- ----- -0.314 0.723 RESID 28 (C): 1.051 0.231 ----- -1.653 10.547 0.887 RESID 29 (K): 0.898 0.197 ----- 0.994 0.526 0.160 RESID 30 (L): -1.279 0.317 ----- -0.105 0.148 0.185 RESID 31 (D): 1.664 0.018 ----- 0.212 -1.797 1.209 RESID 32 (K): -5.319 0.437 ----- -4.234 -0.874 -1.560 RESID 33 (H): -1.646 0.496 ----- 0.991 -2.682 -0.937 RESID 34 (A): 1.077 0.424 ----- -1.603 -0.469 0.712 RESID 35 (R): -0.600 0.192 ----- -1.457 -0.031 0.304 RESID 36 (S): -1.802 0.237 ----- -0.414 0.341 0.049 RESID 37 (G): -2.860 ----- ----- 2.297 ----- 0.834 RESID 38 (E): -3.289 -0.145 ----- 1.135 -2.088 -0.451 RESID 39 (C): 3.264 0.557 ----- -1.056 16.267 0.539 RESID 40 (F): 1.694 -0.044 ----- 0.440 0.865 0.244 RESID 41 (Y): 2.225 0.361 ----- -0.905 1.278 -0.115 RESID 42 (D): 2.580 -0.055 ----- -0.713 -1.195 0.352 RESID 43 (E): -1.301 0.083 ----- 0.092 -0.335 0.358 RESID 44 (K): 2.623 0.048 ----- 0.338 -0.592 0.384 RESID 45 (R): -2.961 -0.479 ----- 0.943 -1.111 0.529 RESID 46 (N): 1.805 0.038 ----- 1.157 0.226 0.471 RESID 47 (L): -0.904 0.255 ----- 0.065 2.171 -0.242 RESID 48 (Q): -2.020 0.104 ----- -0.570 -0.320 -0.401 RESID 49 (C): -0.041 0.283 ----- -4.092 12.721 0.225 RESID 50 (I): -0.142 -0.070 ----- -1.309 -0.573 0.317 RESID 51 (C): -1.176 0.635 ----- -6.566 6.178 -0.760 RESID 52 (D): 1.991 0.657 ----- -1.224 -0.374 0.385 RESID 53 (Y): 2.377 -0.313 ----- 0.776 -0.461 1.027 RESID 54 (C): -0.944 0.024 ----- -4.484 15.415 0.629 RESID 55 (E): 2.141 -0.381 ----- -0.047 -1.485 0.427 DATA CS_STAT_INFO N RMS: 2.105 ppm Count: 51 Average Difference: 0.008 +/- 2.126 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 55 Average Difference: -0.106 +/- 0.336 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.975 ppm Count: 53 Average Difference: 0.252 +/- 1.977 ppm DATA CS_STAT_INFO CB RMS: 5.123 ppm Count: 53 Average Difference: -1.645 +/- 4.898 ppm DATA CS_STAT_INFO HN RMS: 0.586 ppm Count: 51 Average Difference: -0.195 +/- 0.558 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.251 4.251 4.347 -0.096 RESID 2 (D): CA 59.484 59.484 55.180 4.304 RESID 2 (D): CB 39.412 39.412 39.932 -0.520 RESID 3 (K): HA 4.345 4.345 4.329 0.016 RESID 3 (K): CA 57.556 57.556 56.542 1.014 RESID 3 (K): CB 32.593 32.593 32.343 0.250 RESID 4 (C): N 117.049 117.049 117.934 -0.885 RESID 4 (C): HA 4.728 4.728 4.909 -0.181 RESID 4 (C): CA 57.415 57.415 57.222 0.193 RESID 4 (C): CB 41.843 41.843 28.819 13.024 RESID 4 (C): H 8.486 8.486 7.695 0.791 RESID 5 (K): N 118.790 118.790 121.415 -2.625 RESID 5 (K): HA 5.571 5.571 4.860 0.711 RESID 5 (K): CA 55.290 55.290 55.815 -0.525 RESID 5 (K): CB 34.606 34.606 34.814 -0.208 RESID 5 (K): H 8.007 8.007 8.223 -0.216 RESID 6 (K): N 121.177 121.177 120.618 0.559 RESID 6 (K): HA 4.785 4.785 4.633 0.152 RESID 6 (K): CA 55.542 55.542 56.298 -0.756 RESID 6 (K): CB 36.902 36.902 35.756 1.146 RESID 6 (K): H 9.014 9.014 8.833 0.181 RESID 7 (V): N 127.629 127.629 125.158 2.471 RESID 7 (V): HA 4.026 4.026 4.028 -0.002 RESID 7 (V): CA 63.988 63.988 63.223 0.765 RESID 7 (V): CB 33.107 33.107 32.564 0.543 RESID 7 (V): H 8.837 8.837 8.622 0.215 RESID 8 (Y): N 130.003 130.003 129.109 0.894 RESID 8 (Y): HA 4.459 4.459 4.714 -0.255 RESID 8 (Y): CA 55.720 55.720 55.509 0.211 RESID 8 (Y): CB 36.018 36.018 38.018 -2.000 RESID 8 (Y): H 9.251 9.251 8.267 0.984 RESID 9 (E): N 130.851 130.851 124.506 6.345 RESID 9 (E): HA 4.204 4.204 4.075 0.129 RESID 9 (E): CA 58.517 58.517 58.502 0.015 RESID 9 (E): CB 29.391 29.391 29.499 -0.108 RESID 9 (E): H 9.072 9.072 8.458 0.614 RESID 10 (N): N 116.120 116.120 117.499 -1.379 RESID 10 (N): HA 4.438 4.438 4.582 -0.144 RESID 10 (N): CA 54.587 54.587 52.689 1.898 RESID 10 (N): CB 37.278 37.278 37.393 -0.115 RESID 10 (N): H 9.301 9.301 7.654 1.647 RESID 11 (Y): N 122.436 122.436 119.431 3.005 RESID 11 (Y): HA 4.194 4.194 4.610 -0.416 RESID 11 (Y): CA 57.612 57.612 55.380 2.232 RESID 11 (Y): CB 39.467 39.467 41.821 -2.354 RESID 11 (Y): H 7.550 7.550 7.344 0.206 RESID 12 (P): HA 4.447 4.447 4.553 -0.106 RESID 12 (P): CA 62.498 62.498 62.647 -0.149 RESID 12 (P): CB 30.591 30.591 32.725 -2.135 RESID 13 (V): N 124.506 124.506 122.357 2.149 RESID 13 (V): HA 3.836 3.836 3.844 -0.008 RESID 13 (V): CA 65.761 65.761 65.011 0.750 RESID 13 (V): CB 31.580 31.580 31.630 -0.050 RESID 13 (V): H 8.169 8.169 8.401 -0.232 RESID 14 (S): N 116.625 116.625 116.696 -0.071 RESID 14 (S): HA 4.206 4.206 4.388 -0.182 RESID 14 (S): CA 61.194 61.194 62.128 -0.934 RESID 14 (S): CB 62.041 62.041 62.663 -0.623 RESID 14 (S): H 8.396 8.396 8.276 0.120 RESID 15 (K): N 120.843 120.843 121.929 -1.086 RESID 15 (K): HA 4.200 4.200 4.033 0.167 RESID 15 (K): CA 59.623 59.623 59.145 0.478 RESID 15 (K): CB 32.186 32.186 31.970 0.216 RESID 15 (K): H 7.791 7.791 7.667 0.124 RESID 16 (C): N 115.949 115.949 117.552 -1.603 RESID 16 (C): HA 4.893 4.893 4.510 0.383 RESID 16 (C): CA 56.570 56.570 61.155 -4.585 RESID 16 (C): CB 41.437 41.437 26.746 14.691 RESID 16 (C): H 7.870 7.870 7.539 0.331 RESID 17 (Q): N 117.241 117.241 117.343 -0.102 RESID 17 (Q): HA 4.274 4.274 4.081 0.193 RESID 17 (Q): CA 56.937 56.937 57.215 -0.279 RESID 17 (Q): CB 29.187 29.187 28.639 0.548 RESID 17 (Q): H 7.560 7.560 7.654 -0.094 RESID 18 (L): N 120.537 120.537 121.282 -0.745 RESID 18 (L): HA 4.440 4.440 4.132 0.308 RESID 18 (L): CA 55.448 55.448 55.355 0.093 RESID 18 (L): CB 41.837 41.837 41.043 0.794 RESID 18 (L): H 7.369 7.369 7.364 0.005 RESID 19 (R): N 121.697 121.697 122.674 -0.977 RESID 19 (R): HA 4.299 4.299 4.053 0.246 RESID 19 (R): CA 57.836 57.836 58.486 -0.650 RESID 19 (R): CB 30.392 30.392 30.235 0.157 RESID 19 (R): H 8.447 8.447 8.008 0.439 RESID 20 (I): N 116.439 116.439 116.609 -0.170 RESID 20 (I): HA 4.134 4.134 4.045 0.089 RESID 20 (I): CA 62.497 62.497 62.392 0.106 RESID 20 (I): CB 38.164 38.164 38.185 -0.021 RESID 20 (I): H 7.758 7.758 7.750 0.008 RESID 21 (A): N 122.642 122.642 122.966 -0.324 RESID 21 (A): HA 4.382 4.382 4.526 -0.144 RESID 21 (A): CA 52.395 52.395 51.578 0.817 RESID 21 (A): CB 20.098 20.098 19.677 0.421 RESID 21 (A): H 7.727 7.727 7.223 0.504 RESID 22 (N): N 116.616 116.616 121.809 -5.193 RESID 22 (N): HA 4.791 4.791 4.933 -0.142 RESID 22 (N): CA 52.877 52.877 52.237 0.640 RESID 22 (N): CB 37.554 37.554 38.062 -0.508 RESID 22 (N): H 8.307 8.307 8.492 -0.185 RESID 23 (Q): N 124.357 124.357 123.739 0.618 RESID 23 (Q): HA 4.018 4.018 4.266 -0.248 RESID 23 (Q): CA 58.648 58.648 57.671 0.977 RESID 23 (Q): CB 29.399 29.399 28.787 0.612 RESID 23 (Q): H 8.542 8.542 8.337 0.205 RESID 24 (C): N 118.909 118.909 119.019 -0.110 RESID 24 (C): HA 4.284 4.284 4.010 0.274 RESID 24 (C): CA 58.406 58.406 62.859 -4.453 RESID 24 (C): CB 38.776 38.776 26.991 11.785 RESID 24 (C): H 8.352 8.352 8.492 -0.140 RESID 25 (N): N 118.182 118.182 119.287 -1.105 RESID 25 (N): HA 3.888 3.888 4.256 -0.368 RESID 25 (N): CA 57.672 57.672 56.477 1.195 RESID 25 (N): CB 39.773 39.773 37.285 2.488 RESID 25 (N): H 7.504 7.504 8.439 -0.935 RESID 26 (Y): N 117.354 117.354 119.270 -1.916 RESID 26 (Y): HA 3.965 3.965 4.173 -0.208 RESID 26 (Y): CA 62.162 62.162 61.624 0.537 RESID 26 (Y): CB 38.630 38.630 38.770 -0.140 RESID 26 (Y): H 7.322 7.322 7.600 -0.278 RESID 27 (D): N 119.874 119.874 120.150 -0.276 RESID 27 (D): HA 4.655 4.655 4.320 0.335 RESID 27 (D): CB 40.590 40.590 40.719 -0.130 RESID 27 (D): H 9.218 9.218 8.140 1.078 RESID 28 (C): N 119.782 119.782 119.009 0.773 RESID 28 (C): HA 4.168 4.168 3.870 0.298 RESID 28 (C): CA 60.914 60.914 62.663 -1.749 RESID 28 (C): CB 36.945 36.945 26.204 10.741 RESID 28 (C): H 9.171 9.171 8.264 0.907 RESID 29 (K): N 119.663 119.663 118.944 0.719 RESID 29 (K): HA 4.137 4.137 3.841 0.296 RESID 29 (K): CA 59.781 59.781 58.958 0.823 RESID 29 (K): CB 32.413 32.413 31.710 0.703 RESID 29 (K): H 7.546 7.546 7.414 0.132 RESID 30 (L): N 119.987 119.987 120.349 -0.362 RESID 30 (L): HA 4.111 4.111 3.785 0.326 RESID 30 (L): CA 57.672 57.672 57.992 -0.320 RESID 30 (L): CB 42.379 42.379 42.145 0.234 RESID 30 (L): H 8.226 8.226 7.521 0.705 RESID 31 (D): N 116.853 116.853 116.683 0.170 RESID 31 (D): HA 4.546 4.546 4.634 -0.088 RESID 31 (D): CA 56.266 56.266 55.726 0.540 RESID 31 (D): CB 40.478 40.478 41.542 -1.064 RESID 31 (D): H 9.019 9.019 7.739 1.280 RESID 32 (K): N 112.075 112.075 118.389 -6.314 RESID 32 (K): HA 4.549 4.549 4.159 0.390 RESID 32 (K): CA 53.465 53.465 57.718 -4.253 RESID 32 (K): CB 31.865 31.865 32.589 -0.724 RESID 32 (K): H 6.639 6.639 8.298 -1.659 RESID 33 (H): N 112.955 112.955 114.854 -1.899 RESID 33 (H): HA 4.623 4.623 4.161 0.462 RESID 33 (H): CA 56.486 56.486 55.959 0.527 RESID 33 (H): CB 25.694 25.694 28.107 -2.413 RESID 33 (H): H 7.065 7.065 8.021 -0.956 RESID 34 (A): N 120.177 120.177 119.103 1.074 RESID 34 (A): HA 4.149 4.149 3.819 0.330 RESID 34 (A): CA 50.779 50.779 52.440 -1.661 RESID 34 (A): CB 19.118 19.118 19.541 -0.423 RESID 34 (A): H 7.716 7.716 7.016 0.700 RESID 35 (R): N 116.636 116.636 117.098 -0.462 RESID 35 (R): HA 4.206 4.206 4.130 0.076 RESID 35 (R): CA 58.076 58.076 59.407 -1.331 RESID 35 (R): CB 30.717 30.717 31.115 -0.398 RESID 35 (R): H 8.295 8.295 8.284 0.011 RESID 36 (S): N 109.273 109.273 111.275 -2.002 RESID 36 (S): HA 4.646 4.646 4.465 0.181 RESID 36 (S): CA 57.703 57.703 58.535 -0.832 RESID 36 (S): CB 65.425 65.425 66.518 -1.093 RESID 36 (S): H 8.026 8.026 8.840 -0.814 RESID 37 (G): N 107.305 107.305 112.591 -5.286 RESID 37 (G): CA 47.152 47.152 45.260 1.892 RESID 37 (G): H 8.679 8.679 8.399 0.280 RESID 38 (E): N 119.065 119.065 122.533 -3.468 RESID 38 (E): HA 4.402 4.402 4.583 -0.181 RESID 38 (E): CA 55.773 55.773 55.421 0.352 RESID 38 (E): CB 32.822 32.822 34.914 -2.092 RESID 38 (E): H 8.351 8.351 8.807 -0.456 RESID 39 (C): N 121.636 121.636 118.702 2.934 RESID 39 (C): HA 5.987 5.987 5.310 0.677 RESID 39 (C): CA 56.728 56.728 57.895 -1.167 RESID 39 (C): CB 45.019 45.019 28.359 16.660 RESID 39 (C): H 8.839 8.839 8.267 0.572 RESID 40 (F): N 121.987 121.987 120.289 1.698 RESID 40 (F): HA 4.770 4.770 4.740 0.030 RESID 40 (F): CA 56.969 56.969 56.569 0.400 RESID 40 (F): CB 43.760 43.760 42.880 0.880 RESID 40 (F): H 9.214 9.214 8.839 0.375 RESID 41 (Y): N 121.905 121.905 120.077 1.828 RESID 41 (Y): HA 4.960 4.960 4.690 0.270 RESID 41 (Y): CA 58.532 58.532 58.548 -0.016 RESID 41 (Y): CB 40.302 40.302 39.286 1.016 RESID 41 (Y): H 8.557 8.557 8.579 -0.022 RESID 42 (D): N 123.133 123.133 119.576 3.557 RESID 42 (D): HA 4.753 4.753 4.692 0.061 RESID 42 (D): CA 52.426 52.426 52.771 -0.345 RESID 42 (D): CB 41.620 41.620 42.567 -0.947 RESID 42 (D): H 8.603 8.603 8.345 0.258 RESID 43 (E): N 118.012 118.012 119.364 -1.352 RESID 43 (E): HA 4.209 4.209 4.105 0.104 RESID 43 (E): CA 58.865 58.865 59.234 -0.369 RESID 43 (E): CB 29.237 29.237 29.360 -0.123 RESID 43 (E): H 9.081 9.081 8.711 0.370 RESID 44 (K): N 120.047 120.047 116.609 3.438 RESID 44 (K): HA 4.444 4.444 4.349 0.095 RESID 44 (K): CA 55.661 55.661 55.584 0.077 RESID 44 (K): CB 32.039 32.039 32.714 -0.675 RESID 44 (K): H 8.162 8.162 8.535 -0.373 RESID 45 (R): N 113.453 113.453 115.836 -2.383 RESID 45 (R): HA 3.663 3.663 4.106 -0.443 RESID 45 (R): CA 57.736 57.736 56.850 0.886 RESID 45 (R): CB 26.390 26.390 26.555 -0.165 RESID 45 (R): H 8.335 8.335 8.080 0.255 RESID 46 (N): N 118.207 118.207 117.736 0.471 RESID 46 (N): HA 4.982 4.982 5.041 -0.059 RESID 46 (N): CA 53.066 53.066 52.074 0.992 RESID 46 (N): CB 39.293 39.293 39.633 -0.340 RESID 46 (N): H 8.745 8.745 9.167 -0.422 RESID 47 (L): N 125.815 125.815 127.145 -1.330 RESID 47 (L): HA 4.279 4.279 4.028 0.251 RESID 47 (L): CA 55.290 55.290 55.120 0.170 RESID 47 (L): CB 43.306 43.306 41.154 2.152 RESID 47 (L): H 8.509 8.509 8.920 -0.411 RESID 48 (Q): N 120.834 120.834 122.354 -1.520 RESID 48 (Q): HA 4.736 4.736 4.660 0.076 RESID 48 (Q): CA 54.105 54.105 53.891 0.214 RESID 48 (Q): CB 32.866 32.866 33.102 -0.236 RESID 48 (Q): H 8.589 8.589 8.910 -0.321 RESID 49 (C): N 121.829 121.829 123.546 -1.717 RESID 49 (C): HA 4.858 4.858 4.549 0.309 RESID 49 (C): CA 54.955 54.955 58.944 -3.989 RESID 49 (C): CB 38.445 38.445 25.542 12.903 RESID 49 (C): H 9.247 9.247 8.937 0.310 RESID 50 (I): N 129.010 129.010 130.028 -1.018 RESID 50 (I): HA 4.386 4.386 4.458 -0.072 RESID 50 (I): CA 60.421 60.421 62.030 -1.609 RESID 50 (I): CB 38.404 38.404 39.215 -0.811 RESID 50 (I): H 8.787 8.787 7.919 0.868 RESID 51 (C): N 126.108 126.108 126.863 -0.755 RESID 51 (C): HA 5.337 5.337 4.675 0.662 RESID 51 (C): CA 51.818 51.818 57.920 -6.102 RESID 51 (C): CB 35.982 35.982 29.675 6.307 RESID 51 (C): H 8.556 8.556 9.258 -0.702 RESID 52 (D): N 122.342 122.342 119.043 3.299 RESID 52 (D): HA 5.513 5.513 4.955 0.558 RESID 52 (D): CA 52.583 52.583 53.089 -0.506 RESID 52 (D): CB 42.831 42.831 41.186 1.645 RESID 52 (D): H 8.826 8.826 8.564 0.262 RESID 53 (Y): N 125.370 125.370 122.168 3.202 RESID 53 (Y): HA 4.258 4.258 4.706 -0.448 RESID 53 (Y): CA 59.665 59.665 59.228 0.437 RESID 53 (Y): CB 38.783 38.783 39.179 -0.396 RESID 53 (Y): H 9.734 9.734 8.591 1.143 RESID 54 (C): N 120.418 120.418 120.931 -0.513 RESID 54 (C): HA 4.494 4.494 4.473 0.021 RESID 54 (C): CA 55.143 55.143 59.796 -4.653 RESID 54 (C): CB 44.382 44.382 29.024 15.358 RESID 54 (C): H 9.478 9.478 8.979 0.499 RESID 55 (E): N 121.097 121.097 119.621 1.476 RESID 55 (E): HA 4.312 4.312 4.979 -0.667 RESID 55 (E): CA 56.010 56.010 56.059 -0.049 RESID 55 (E): CB 31.014 31.014 32.344 -1.330 RESID 55 (E): H 8.423 8.423 8.208 0.215 N HA C CA CB H RESID 3 (K): ----- 0.016 ----- 1.014 0.250 ----- RESID 4 (C): -0.885 -0.181 ----- 0.193 13.024 0.791 RESID 5 (K): -2.625 0.711 ----- -0.525 -0.208 -0.216 RESID 6 (K): 0.559 0.152 ----- -0.756 1.146 0.181 RESID 7 (V): 2.471 -0.002 ----- 0.765 0.543 0.215 RESID 8 (Y): 0.894 -0.255 ----- 0.211 -2.000 0.984 RESID 9 (E): 6.345 0.129 ----- 0.015 -0.108 0.614 RESID 10 (N): -1.379 -0.144 ----- 1.898 -0.115 1.647 RESID 11 (Y): 3.005 -0.416 ----- 2.232 -2.354 0.206 RESID 12 (P): ----- -0.106 ----- -0.149 -2.135 ----- RESID 13 (V): 2.149 -0.008 ----- 0.750 -0.050 -0.232 RESID 14 (S): -0.071 -0.182 ----- -0.934 -0.623 0.120 RESID 15 (K): -1.086 0.167 ----- 0.478 0.216 0.124 RESID 16 (C): -1.603 0.383 ----- -4.585 14.691 0.331 RESID 17 (Q): -0.102 0.193 ----- -0.279 0.548 -0.094 RESID 18 (L): -0.745 0.308 ----- 0.093 0.794 0.005 RESID 19 (R): -0.977 0.246 ----- -0.650 0.157 0.439 RESID 20 (I): -0.170 0.089 ----- 0.106 -0.021 0.008 RESID 21 (A): -0.324 -0.144 ----- 0.817 0.421 0.504 RESID 22 (N): -5.193 -0.142 ----- 0.640 -0.508 -0.185 RESID 23 (Q): 0.618 -0.248 ----- 0.977 0.612 0.205 RESID 24 (C): -0.110 0.274 ----- -4.453 11.785 -0.140 RESID 25 (N): -1.105 -0.368 ----- 1.195 2.488 -0.935 RESID 26 (Y): -1.916 -0.208 ----- 0.537 -0.140 -0.278 RESID 27 (D): -0.276 0.335 ----- ----- -0.130 1.078 RESID 28 (C): 0.773 0.298 ----- -1.749 10.741 0.907 RESID 29 (K): 0.719 0.296 ----- 0.823 0.703 0.132 RESID 30 (L): -0.362 0.326 ----- -0.320 0.234 0.705 RESID 31 (D): 0.170 -0.088 ----- 0.540 -1.064 1.280 RESID 32 (K): -6.314 0.390 ----- -4.253 -0.724 -1.659 RESID 33 (H): -1.899 0.462 ----- 0.527 -2.413 -0.956 RESID 34 (A): 1.074 0.330 ----- -1.661 -0.423 0.700 RESID 35 (R): -0.462 0.076 ----- -1.331 -0.398 0.011 RESID 36 (S): -2.002 0.181 ----- -0.832 -1.093 -0.814 RESID 37 (G): -5.286 ----- ----- 1.892 ----- 0.280 RESID 38 (E): -3.468 -0.181 ----- 0.352 -2.092 -0.456 RESID 39 (C): 2.934 0.677 ----- -1.167 16.660 0.572 RESID 40 (F): 1.698 0.030 ----- 0.400 0.880 0.375 RESID 41 (Y): 1.828 0.270 ----- -0.016 1.016 -0.022 RESID 42 (D): 3.557 0.061 ----- -0.345 -0.947 0.258 RESID 43 (E): -1.352 0.104 ----- -0.369 -0.123 0.370 RESID 44 (K): 3.438 0.095 ----- 0.077 -0.675 -0.373 RESID 45 (R): -2.383 -0.443 ----- 0.886 -0.165 0.255 RESID 46 (N): 0.471 -0.059 ----- 0.992 -0.340 -0.422 RESID 47 (L): -1.330 0.251 ----- 0.170 2.152 -0.411 RESID 48 (Q): -1.520 0.076 ----- 0.214 -0.236 -0.321 RESID 49 (C): -1.717 0.309 ----- -3.989 12.903 0.310 RESID 50 (I): -1.018 -0.072 ----- -1.609 -0.811 0.868 RESID 51 (C): -0.755 0.662 ----- -6.102 6.307 -0.702 RESID 52 (D): 3.299 0.558 ----- -0.506 1.645 0.262 RESID 53 (Y): 3.202 -0.448 ----- 0.437 -0.396 1.143 RESID 54 (C): -0.513 0.021 ----- -4.653 15.358 0.499 RESID 55 (E): 1.476 -0.667 ----- -0.049 -1.330 0.215 DATA CS_STAT_INFO N RMS: 2.334 ppm Count: 51 Average Difference: 0.162 +/- 2.351 ppm DATA CS_STAT_INFO HA RMS: 0.352 ppm Count: 55 Average Difference: -0.105 +/- 0.339 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.890 ppm Count: 53 Average Difference: 0.335 +/- 1.878 ppm DATA CS_STAT_INFO CB RMS: 5.160 ppm Count: 53 Average Difference: -1.757 +/- 4.898 ppm DATA CS_STAT_INFO HN RMS: 0.628 ppm Count: 51 Average Difference: -0.164 +/- 0.612 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.251 4.251 4.772 -0.521 RESID 2 (D): CA 59.484 59.484 54.363 5.121 RESID 2 (D): CB 39.412 39.412 40.857 -1.445 RESID 3 (K): HA 4.345 4.345 4.444 -0.099 RESID 3 (K): CA 57.556 57.556 56.319 1.237 RESID 3 (K): CB 32.593 32.593 32.489 0.104 RESID 4 (C): N 117.049 117.049 120.079 -3.030 RESID 4 (C): HA 4.728 4.728 4.863 -0.135 RESID 4 (C): CA 57.415 57.415 58.044 -0.629 RESID 4 (C): CB 41.843 41.843 29.060 12.783 RESID 4 (C): H 8.486 8.486 8.287 0.199 RESID 5 (K): N 118.790 118.790 120.999 -2.209 RESID 5 (K): HA 5.571 5.571 4.850 0.721 RESID 5 (K): CA 55.290 55.290 55.472 -0.182 RESID 5 (K): CB 34.606 34.606 35.200 -0.595 RESID 5 (K): H 8.007 8.007 8.289 -0.282 RESID 6 (K): N 121.177 121.177 120.119 1.058 RESID 6 (K): HA 4.785 4.785 4.558 0.227 RESID 6 (K): CA 55.542 55.542 56.281 -0.739 RESID 6 (K): CB 36.902 36.902 35.912 0.990 RESID 6 (K): H 9.014 9.014 8.691 0.323 RESID 7 (V): N 127.629 127.629 124.801 2.828 RESID 7 (V): HA 4.026 4.026 4.138 -0.112 RESID 7 (V): CA 63.988 63.988 62.534 1.454 RESID 7 (V): CB 33.107 33.107 32.887 0.220 RESID 7 (V): H 8.837 8.837 8.587 0.250 RESID 8 (Y): N 130.003 130.003 130.056 -0.053 RESID 8 (Y): HA 4.459 4.459 4.745 -0.286 RESID 8 (Y): CA 55.720 55.720 55.413 0.307 RESID 8 (Y): CB 36.018 36.018 38.218 -2.200 RESID 8 (Y): H 9.251 9.251 8.423 0.828 RESID 9 (E): N 130.851 130.851 124.690 6.161 RESID 9 (E): HA 4.204 4.204 3.997 0.207 RESID 9 (E): CA 58.517 58.517 58.906 -0.389 RESID 9 (E): CB 29.391 29.391 29.410 -0.019 RESID 9 (E): H 9.072 9.072 8.419 0.653 RESID 10 (N): N 116.120 116.120 117.191 -1.071 RESID 10 (N): HA 4.438 4.438 4.589 -0.151 RESID 10 (N): CA 54.587 54.587 52.875 1.712 RESID 10 (N): CB 37.278 37.278 37.256 0.022 RESID 10 (N): H 9.301 9.301 7.644 1.657 RESID 11 (Y): N 122.436 122.436 120.484 1.952 RESID 11 (Y): HA 4.194 4.194 4.624 -0.430 RESID 11 (Y): CA 57.612 57.612 55.247 2.365 RESID 11 (Y): CB 39.467 39.467 41.812 -2.345 RESID 11 (Y): H 7.550 7.550 7.648 -0.098 RESID 12 (P): HA 4.447 4.447 4.542 -0.095 RESID 12 (P): CA 62.498 62.498 62.479 0.019 RESID 12 (P): CB 30.591 30.591 32.529 -1.938 RESID 13 (V): N 124.506 124.506 121.448 3.058 RESID 13 (V): HA 3.836 3.836 3.842 -0.006 RESID 13 (V): CA 65.761 65.761 64.685 1.076 RESID 13 (V): CB 31.580 31.580 31.451 0.129 RESID 13 (V): H 8.169 8.169 8.452 -0.283 RESID 14 (S): N 116.625 116.625 117.292 -0.667 RESID 14 (S): HA 4.206 4.206 4.436 -0.230 RESID 14 (S): CA 61.194 61.194 61.669 -0.475 RESID 14 (S): CB 62.041 62.041 62.639 -0.598 RESID 14 (S): H 8.396 8.396 8.194 0.202 RESID 15 (K): N 120.843 120.843 121.640 -0.797 RESID 15 (K): HA 4.200 4.200 4.030 0.170 RESID 15 (K): CA 59.623 59.623 59.202 0.421 RESID 15 (K): CB 32.186 32.186 32.164 0.022 RESID 15 (K): H 7.791 7.791 8.091 -0.300 RESID 16 (C): N 115.949 115.949 117.597 -1.648 RESID 16 (C): HA 4.893 4.893 4.462 0.431 RESID 16 (C): CA 56.570 56.570 61.377 -4.807 RESID 16 (C): CB 41.437 41.437 26.639 14.798 RESID 16 (C): H 7.870 7.870 7.576 0.294 RESID 17 (Q): N 117.241 117.241 117.527 -0.286 RESID 17 (Q): HA 4.274 4.274 4.064 0.210 RESID 17 (Q): CA 56.937 56.937 57.490 -0.553 RESID 17 (Q): CB 29.187 29.187 28.624 0.563 RESID 17 (Q): H 7.560 7.560 7.632 -0.072 RESID 18 (L): N 120.537 120.537 121.615 -1.078 RESID 18 (L): HA 4.440 4.440 4.136 0.304 RESID 18 (L): CA 55.448 55.448 55.146 0.302 RESID 18 (L): CB 41.837 41.837 40.896 0.941 RESID 18 (L): H 7.369 7.369 7.341 0.028 RESID 19 (R): N 121.697 121.697 121.237 0.460 RESID 19 (R): HA 4.299 4.299 3.999 0.300 RESID 19 (R): CA 57.836 57.836 58.417 -0.581 RESID 19 (R): CB 30.392 30.392 30.014 0.378 RESID 19 (R): H 8.447 8.447 7.992 0.455 RESID 20 (I): N 116.439 116.439 119.023 -2.584 RESID 20 (I): HA 4.134 4.134 4.104 0.030 RESID 20 (I): CA 62.497 62.497 62.249 0.248 RESID 20 (I): CB 38.164 38.164 37.095 1.069 RESID 20 (I): H 7.758 7.758 7.793 -0.035 RESID 21 (A): N 122.642 122.642 123.257 -0.615 RESID 21 (A): HA 4.382 4.382 4.519 -0.137 RESID 21 (A): CA 52.395 52.395 50.899 1.496 RESID 21 (A): CB 20.098 20.098 17.933 2.165 RESID 21 (A): H 7.727 7.727 7.887 -0.160 RESID 22 (N): N 116.616 116.616 120.908 -4.292 RESID 22 (N): HA 4.791 4.791 4.819 -0.028 RESID 22 (N): CA 52.877 52.877 52.797 0.080 RESID 22 (N): CB 37.554 37.554 38.218 -0.664 RESID 22 (N): H 8.307 8.307 8.478 -0.171 RESID 23 (Q): N 124.357 124.357 123.269 1.088 RESID 23 (Q): HA 4.018 4.018 4.356 -0.338 RESID 23 (Q): CA 58.648 58.648 57.637 1.011 RESID 23 (Q): CB 29.399 29.399 28.655 0.744 RESID 23 (Q): H 8.542 8.542 8.189 0.353 RESID 24 (C): N 118.909 118.909 119.607 -0.698 RESID 24 (C): HA 4.284 4.284 3.958 0.326 RESID 24 (C): CA 58.406 58.406 62.926 -4.520 RESID 24 (C): CB 38.776 38.776 26.590 12.186 RESID 24 (C): H 8.352 8.352 8.834 -0.482 RESID 25 (N): N 118.182 118.182 119.790 -1.608 RESID 25 (N): HA 3.888 3.888 4.260 -0.372 RESID 25 (N): CA 57.672 57.672 56.724 0.948 RESID 25 (N): CB 39.773 39.773 37.217 2.557 RESID 25 (N): H 7.504 7.504 8.493 -0.989 RESID 26 (Y): N 117.354 117.354 120.393 -3.039 RESID 26 (Y): HA 3.965 3.965 4.178 -0.213 RESID 26 (Y): CA 62.162 62.162 62.008 0.154 RESID 26 (Y): CB 38.630 38.630 38.848 -0.218 RESID 26 (Y): H 7.322 7.322 7.562 -0.240 RESID 27 (D): N 119.874 119.874 119.977 -0.103 RESID 27 (D): HA 4.655 4.655 4.350 0.305 RESID 27 (D): CB 40.590 40.590 40.784 -0.194 RESID 27 (D): H 9.218 9.218 8.296 0.922 RESID 28 (C): N 119.782 119.782 119.004 0.778 RESID 28 (C): HA 4.168 4.168 3.928 0.240 RESID 28 (C): CA 60.914 60.914 62.714 -1.800 RESID 28 (C): CB 36.945 36.945 26.217 10.728 RESID 28 (C): H 9.171 9.171 8.310 0.861 RESID 29 (K): N 119.663 119.663 119.130 0.533 RESID 29 (K): HA 4.137 4.137 4.026 0.111 RESID 29 (K): CA 59.781 59.781 59.121 0.660 RESID 29 (K): CB 32.413 32.413 31.915 0.498 RESID 29 (K): H 7.546 7.546 7.490 0.056 RESID 30 (L): N 119.987 119.987 120.988 -1.001 RESID 30 (L): HA 4.111 4.111 3.916 0.195 RESID 30 (L): CA 57.672 57.672 57.774 -0.102 RESID 30 (L): CB 42.379 42.379 42.292 0.087 RESID 30 (L): H 8.226 8.226 7.801 0.425 RESID 31 (D): N 116.853 116.853 116.591 0.262 RESID 31 (D): HA 4.546 4.546 4.638 -0.092 RESID 31 (D): CA 56.266 56.266 55.436 0.830 RESID 31 (D): CB 40.478 40.478 41.104 -0.626 RESID 31 (D): H 9.019 9.019 7.845 1.174 RESID 32 (K): N 112.075 112.075 118.775 -6.700 RESID 32 (K): HA 4.549 4.549 4.169 0.380 RESID 32 (K): CA 53.465 53.465 57.596 -4.131 RESID 32 (K): CB 31.865 31.865 32.653 -0.788 RESID 32 (K): H 6.639 6.639 8.236 -1.597 RESID 33 (H): N 112.955 112.955 114.912 -1.957 RESID 33 (H): HA 4.623 4.623 4.184 0.439 RESID 33 (H): CA 56.486 56.486 55.285 1.201 RESID 33 (H): CB 25.694 25.694 28.410 -2.716 RESID 33 (H): H 7.065 7.065 8.127 -1.062 RESID 34 (A): N 120.177 120.177 119.668 0.509 RESID 34 (A): HA 4.149 4.149 3.702 0.447 RESID 34 (A): CA 50.779 50.779 52.451 -1.672 RESID 34 (A): CB 19.118 19.118 19.640 -0.522 RESID 34 (A): H 7.716 7.716 7.140 0.576 RESID 35 (R): N 116.636 116.636 116.975 -0.339 RESID 35 (R): HA 4.206 4.206 4.422 -0.216 RESID 35 (R): CA 58.076 58.076 58.976 -0.900 RESID 35 (R): CB 30.717 30.717 30.844 -0.127 RESID 35 (R): H 8.295 8.295 7.993 0.302 RESID 36 (S): N 109.273 109.273 111.704 -2.431 RESID 36 (S): HA 4.646 4.646 4.463 0.183 RESID 36 (S): CA 57.703 57.703 57.918 -0.215 RESID 36 (S): CB 65.425 65.425 65.103 0.322 RESID 36 (S): H 8.026 8.026 8.033 -0.007 RESID 37 (G): N 107.305 107.305 110.499 -3.194 RESID 37 (G): CA 47.152 47.152 44.898 2.254 RESID 37 (G): H 8.679 8.679 7.824 0.855 RESID 38 (E): N 119.065 119.065 122.086 -3.021 RESID 38 (E): HA 4.402 4.402 4.560 -0.158 RESID 38 (E): CA 55.773 55.773 54.805 0.968 RESID 38 (E): CB 32.822 32.822 34.965 -2.143 RESID 38 (E): H 8.351 8.351 8.908 -0.557 RESID 39 (C): N 121.636 121.636 118.119 3.517 RESID 39 (C): HA 5.987 5.987 5.260 0.728 RESID 39 (C): CA 56.728 56.728 57.694 -0.966 RESID 39 (C): CB 45.019 45.019 28.326 16.693 RESID 39 (C): H 8.839 8.839 8.266 0.573 RESID 40 (F): N 121.987 121.987 120.135 1.852 RESID 40 (F): HA 4.770 4.770 4.844 -0.074 RESID 40 (F): CA 56.969 56.969 55.950 1.020 RESID 40 (F): CB 43.760 43.760 42.761 0.999 RESID 40 (F): H 9.214 9.214 8.752 0.462 RESID 41 (Y): N 121.905 121.905 118.454 3.451 RESID 41 (Y): HA 4.960 4.960 4.831 0.129 RESID 41 (Y): CA 58.532 58.532 59.102 -0.570 RESID 41 (Y): CB 40.302 40.302 39.246 1.056 RESID 41 (Y): H 8.557 8.557 8.760 -0.203 RESID 42 (D): N 123.133 123.133 121.211 1.922 RESID 42 (D): HA 4.753 4.753 4.893 -0.140 RESID 42 (D): CA 52.426 52.426 52.594 -0.168 RESID 42 (D): CB 41.620 41.620 43.314 -1.694 RESID 42 (D): H 8.603 8.603 8.560 0.043 RESID 43 (E): N 118.012 118.012 119.663 -1.651 RESID 43 (E): HA 4.209 4.209 4.166 0.043 RESID 43 (E): CA 58.865 58.865 58.588 0.277 RESID 43 (E): CB 29.237 29.237 29.587 -0.350 RESID 43 (E): H 9.081 9.081 8.779 0.302 RESID 44 (K): N 120.047 120.047 117.385 2.662 RESID 44 (K): HA 4.444 4.444 4.426 0.018 RESID 44 (K): CA 55.661 55.661 55.693 -0.032 RESID 44 (K): CB 32.039 32.039 32.413 -0.374 RESID 44 (K): H 8.162 8.162 7.936 0.226 RESID 45 (R): N 113.453 113.453 115.860 -2.407 RESID 45 (R): HA 3.663 3.663 4.064 -0.401 RESID 45 (R): CA 57.736 57.736 56.774 0.962 RESID 45 (R): CB 26.390 26.390 27.064 -0.674 RESID 45 (R): H 8.335 8.335 7.910 0.425 RESID 46 (N): N 118.207 118.207 116.374 1.833 RESID 46 (N): HA 4.982 4.982 4.968 0.014 RESID 46 (N): CA 53.066 53.066 51.793 1.273 RESID 46 (N): CB 39.293 39.293 39.709 -0.416 RESID 46 (N): H 8.745 8.745 8.148 0.597 RESID 47 (L): N 125.815 125.815 126.770 -0.955 RESID 47 (L): HA 4.279 4.279 4.109 0.170 RESID 47 (L): CA 55.290 55.290 54.978 0.312 RESID 47 (L): CB 43.306 43.306 41.861 1.445 RESID 47 (L): H 8.509 8.509 8.825 -0.316 RESID 48 (Q): N 120.834 120.834 122.374 -1.540 RESID 48 (Q): HA 4.736 4.736 4.707 0.029 RESID 48 (Q): CA 54.105 54.105 54.234 -0.129 RESID 48 (Q): CB 32.866 32.866 33.520 -0.654 RESID 48 (Q): H 8.589 8.589 8.977 -0.388 RESID 49 (C): N 121.829 121.829 122.946 -1.117 RESID 49 (C): HA 4.858 4.858 4.613 0.245 RESID 49 (C): CA 54.955 54.955 58.986 -4.031 RESID 49 (C): CB 38.445 38.445 25.665 12.780 RESID 49 (C): H 9.247 9.247 9.036 0.211 RESID 50 (I): N 129.010 129.010 129.983 -0.973 RESID 50 (I): HA 4.386 4.386 4.477 -0.091 RESID 50 (I): CA 60.421 60.421 61.825 -1.403 RESID 50 (I): CB 38.404 38.404 38.897 -0.493 RESID 50 (I): H 8.787 8.787 8.385 0.402 RESID 51 (C): N 126.108 126.108 127.463 -1.355 RESID 51 (C): HA 5.337 5.337 4.633 0.704 RESID 51 (C): CA 51.818 51.818 58.548 -6.730 RESID 51 (C): CB 35.982 35.982 29.719 6.263 RESID 51 (C): H 8.556 8.556 9.335 -0.779 RESID 52 (D): N 122.342 122.342 120.318 2.024 RESID 52 (D): HA 5.513 5.513 4.995 0.518 RESID 52 (D): CA 52.583 52.583 53.819 -1.236 RESID 52 (D): CB 42.831 42.831 43.239 -0.408 RESID 52 (D): H 8.826 8.826 8.435 0.391 RESID 53 (Y): N 125.370 125.370 123.737 1.633 RESID 53 (Y): HA 4.258 4.258 4.549 -0.291 RESID 53 (Y): CA 59.665 59.665 59.044 0.621 RESID 53 (Y): CB 38.783 38.783 38.713 0.070 RESID 53 (Y): H 9.734 9.734 8.740 0.994 RESID 54 (C): N 120.418 120.418 120.826 -0.408 RESID 54 (C): HA 4.494 4.494 4.457 0.037 RESID 54 (C): CA 55.143 55.143 59.569 -4.426 RESID 54 (C): CB 44.382 44.382 29.353 15.029 RESID 54 (C): H 9.478 9.478 8.885 0.593 RESID 55 (E): N 121.097 121.097 119.663 1.434 RESID 55 (E): HA 4.312 4.312 4.597 -0.285 RESID 55 (E): CA 56.010 56.010 55.326 0.684 RESID 55 (E): CB 31.014 31.014 31.793 -0.779 RESID 55 (E): H 8.423 8.423 7.770 0.653 N HA C CA CB H RESID 3 (K): ----- -0.099 ----- 1.237 0.104 ----- RESID 4 (C): -3.030 -0.135 ----- -0.629 12.783 0.199 RESID 5 (K): -2.209 0.721 ----- -0.182 -0.595 -0.282 RESID 6 (K): 1.058 0.227 ----- -0.739 0.990 0.323 RESID 7 (V): 2.828 -0.112 ----- 1.454 0.220 0.250 RESID 8 (Y): -0.053 -0.286 ----- 0.307 -2.200 0.828 RESID 9 (E): 6.161 0.207 ----- -0.389 -0.019 0.653 RESID 10 (N): -1.071 -0.151 ----- 1.712 0.022 1.657 RESID 11 (Y): 1.952 -0.430 ----- 2.365 -2.345 -0.098 RESID 12 (P): ----- -0.095 ----- 0.019 -1.938 ----- RESID 13 (V): 3.058 -0.006 ----- 1.076 0.129 -0.283 RESID 14 (S): -0.667 -0.230 ----- -0.475 -0.598 0.202 RESID 15 (K): -0.797 0.170 ----- 0.421 0.022 -0.300 RESID 16 (C): -1.648 0.431 ----- -4.807 14.798 0.294 RESID 17 (Q): -0.286 0.210 ----- -0.553 0.563 -0.072 RESID 18 (L): -1.078 0.304 ----- 0.302 0.941 0.028 RESID 19 (R): 0.460 0.300 ----- -0.581 0.378 0.455 RESID 20 (I): -2.584 0.030 ----- 0.248 1.069 -0.035 RESID 21 (A): -0.615 -0.137 ----- 1.496 2.165 -0.160 RESID 22 (N): -4.292 -0.028 ----- 0.080 -0.664 -0.171 RESID 23 (Q): 1.088 -0.338 ----- 1.011 0.744 0.353 RESID 24 (C): -0.698 0.326 ----- -4.520 12.186 -0.482 RESID 25 (N): -1.608 -0.372 ----- 0.948 2.557 -0.989 RESID 26 (Y): -3.039 -0.213 ----- 0.154 -0.218 -0.240 RESID 27 (D): -0.103 0.305 ----- ----- -0.194 0.922 RESID 28 (C): 0.778 0.240 ----- -1.800 10.728 0.861 RESID 29 (K): 0.533 0.111 ----- 0.660 0.498 0.056 RESID 30 (L): -1.001 0.195 ----- -0.102 0.087 0.425 RESID 31 (D): 0.262 -0.092 ----- 0.830 -0.626 1.174 RESID 32 (K): -6.700 0.380 ----- -4.131 -0.788 -1.597 RESID 33 (H): -1.957 0.439 ----- 1.201 -2.716 -1.062 RESID 34 (A): 0.509 0.447 ----- -1.672 -0.522 0.576 RESID 35 (R): -0.339 -0.216 ----- -0.900 -0.127 0.302 RESID 36 (S): -2.431 0.183 ----- -0.215 0.322 -0.007 RESID 37 (G): -3.194 ----- ----- 2.254 ----- 0.855 RESID 38 (E): -3.021 -0.158 ----- 0.968 -2.143 -0.557 RESID 39 (C): 3.517 0.728 ----- -0.966 16.693 0.573 RESID 40 (F): 1.852 -0.074 ----- 1.020 0.999 0.462 RESID 41 (Y): 3.451 0.129 ----- -0.570 1.056 -0.203 RESID 42 (D): 1.922 -0.140 ----- -0.168 -1.694 0.043 RESID 43 (E): -1.651 0.043 ----- 0.277 -0.350 0.302 RESID 44 (K): 2.662 0.018 ----- -0.032 -0.374 0.226 RESID 45 (R): -2.407 -0.401 ----- 0.962 -0.674 0.425 RESID 46 (N): 1.833 0.014 ----- 1.273 -0.416 0.597 RESID 47 (L): -0.955 0.170 ----- 0.312 1.445 -0.316 RESID 48 (Q): -1.540 0.029 ----- -0.129 -0.654 -0.388 RESID 49 (C): -1.117 0.245 ----- -4.031 12.780 0.211 RESID 50 (I): -0.973 -0.091 ----- -1.403 -0.493 0.402 RESID 51 (C): -1.355 0.704 ----- -6.730 6.263 -0.779 RESID 52 (D): 2.024 0.518 ----- -1.236 -0.408 0.391 RESID 53 (Y): 1.633 -0.291 ----- 0.621 0.070 0.994 RESID 54 (C): -0.408 0.037 ----- -4.426 15.029 0.593 RESID 55 (E): 1.434 -0.285 ----- 0.684 -0.779 0.653 DATA CS_STAT_INFO N RMS: 2.269 ppm Count: 51 Average Difference: 0.271 +/- 2.276 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 55 Average Difference: -0.080 +/- 0.328 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.004 ppm Count: 53 Average Difference: 0.233 +/- 2.009 ppm DATA CS_STAT_INFO CB RMS: 5.156 ppm Count: 53 Average Difference: -1.748 +/- 4.897 ppm DATA CS_STAT_INFO HN RMS: 0.605 ppm Count: 51 Average Difference: -0.162 +/- 0.588 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.251 4.251 4.703 -0.452 RESID 2 (D): CA 59.484 59.484 53.889 5.595 RESID 2 (D): CB 39.412 39.412 40.020 -0.608 RESID 3 (K): HA 4.345 4.345 4.107 0.238 RESID 3 (K): CA 57.556 57.556 57.508 0.048 RESID 3 (K): CB 32.593 32.593 32.834 -0.241 RESID 4 (C): N 117.049 117.049 117.150 -0.101 RESID 4 (C): HA 4.728 4.728 4.857 -0.130 RESID 4 (C): CA 57.415 57.415 55.842 1.573 RESID 4 (C): CB 41.843 41.843 29.729 12.114 RESID 4 (C): H 8.486 8.486 8.015 0.471 RESID 5 (K): N 118.790 118.790 121.040 -2.250 RESID 5 (K): HA 5.571 5.571 4.880 0.691 RESID 5 (K): CA 55.290 55.290 55.698 -0.408 RESID 5 (K): CB 34.606 34.606 35.019 -0.413 RESID 5 (K): H 8.007 8.007 8.237 -0.230 RESID 6 (K): N 121.177 121.177 120.458 0.719 RESID 6 (K): HA 4.785 4.785 4.559 0.226 RESID 6 (K): CA 55.542 55.542 55.751 -0.209 RESID 6 (K): CB 36.902 36.902 35.370 1.532 RESID 6 (K): H 9.014 9.014 8.793 0.221 RESID 7 (V): N 127.629 127.629 123.750 3.879 RESID 7 (V): HA 4.026 4.026 4.110 -0.084 RESID 7 (V): CA 63.988 63.988 61.750 2.238 RESID 7 (V): CB 33.107 33.107 32.922 0.184 RESID 7 (V): H 8.837 8.837 8.621 0.216 RESID 8 (Y): N 130.003 130.003 128.494 1.509 RESID 8 (Y): HA 4.459 4.459 4.709 -0.250 RESID 8 (Y): CA 55.720 55.720 55.197 0.523 RESID 8 (Y): CB 36.018 36.018 37.743 -1.725 RESID 8 (Y): H 9.251 9.251 8.036 1.215 RESID 9 (E): N 130.851 130.851 124.991 5.860 RESID 9 (E): HA 4.204 4.204 4.156 0.048 RESID 9 (E): CA 58.517 58.517 58.473 0.044 RESID 9 (E): CB 29.391 29.391 29.590 -0.199 RESID 9 (E): H 9.072 9.072 8.559 0.513 RESID 10 (N): N 116.120 116.120 118.251 -2.131 RESID 10 (N): HA 4.438 4.438 4.881 -0.443 RESID 10 (N): CA 54.587 54.587 52.841 1.746 RESID 10 (N): CB 37.278 37.278 37.795 -0.517 RESID 10 (N): H 9.301 9.301 8.405 0.896 RESID 11 (Y): N 122.436 122.436 122.001 0.435 RESID 11 (Y): HA 4.194 4.194 4.458 -0.264 RESID 11 (Y): CA 57.612 57.612 55.477 2.135 RESID 11 (Y): CB 39.467 39.467 41.449 -1.982 RESID 11 (Y): H 7.550 7.550 7.570 -0.020 RESID 12 (P): HA 4.447 4.447 4.513 -0.066 RESID 12 (P): CA 62.498 62.498 62.606 -0.108 RESID 12 (P): CB 30.591 30.591 32.382 -1.791 RESID 13 (V): N 124.506 124.506 122.275 2.231 RESID 13 (V): HA 3.836 3.836 3.827 0.009 RESID 13 (V): CA 65.761 65.761 64.819 0.942 RESID 13 (V): CB 31.580 31.580 31.696 -0.116 RESID 13 (V): H 8.169 8.169 8.368 -0.199 RESID 14 (S): N 116.625 116.625 116.402 0.223 RESID 14 (S): HA 4.206 4.206 4.188 0.018 RESID 14 (S): CA 61.194 61.194 61.782 -0.588 RESID 14 (S): CB 62.041 62.041 62.417 -0.376 RESID 14 (S): H 8.396 8.396 8.277 0.119 RESID 15 (K): N 120.843 120.843 121.636 -0.793 RESID 15 (K): HA 4.200 4.200 4.021 0.179 RESID 15 (K): CA 59.623 59.623 59.264 0.359 RESID 15 (K): CB 32.186 32.186 32.136 0.050 RESID 15 (K): H 7.791 7.791 7.987 -0.196 RESID 16 (C): N 115.949 115.949 116.853 -0.904 RESID 16 (C): HA 4.893 4.893 4.754 0.139 RESID 16 (C): CA 56.570 56.570 60.826 -4.256 RESID 16 (C): CB 41.437 41.437 26.670 14.767 RESID 16 (C): H 7.870 7.870 7.562 0.308 RESID 17 (Q): N 117.241 117.241 116.853 0.388 RESID 17 (Q): HA 4.274 4.274 4.212 0.062 RESID 17 (Q): CA 56.937 56.937 56.358 0.580 RESID 17 (Q): CB 29.187 29.187 28.780 0.407 RESID 17 (Q): H 7.560 7.560 7.599 -0.039 RESID 18 (L): N 120.537 120.537 121.708 -1.171 RESID 18 (L): HA 4.440 4.440 4.198 0.242 RESID 18 (L): CA 55.448 55.448 54.988 0.460 RESID 18 (L): CB 41.837 41.837 40.664 1.173 RESID 18 (L): H 7.369 7.369 7.473 -0.104 RESID 19 (R): N 121.697 121.697 122.624 -0.927 RESID 19 (R): HA 4.299 4.299 3.998 0.301 RESID 19 (R): CA 57.836 57.836 59.266 -1.429 RESID 19 (R): CB 30.392 30.392 30.190 0.202 RESID 19 (R): H 8.447 8.447 8.033 0.414 RESID 20 (I): N 116.439 116.439 116.370 0.069 RESID 20 (I): HA 4.134 4.134 4.041 0.093 RESID 20 (I): CA 62.497 62.497 62.216 0.281 RESID 20 (I): CB 38.164 38.164 38.137 0.027 RESID 20 (I): H 7.758 7.758 7.842 -0.084 RESID 21 (A): N 122.642 122.642 122.812 -0.170 RESID 21 (A): HA 4.382 4.382 4.571 -0.189 RESID 21 (A): CA 52.395 52.395 51.687 0.708 RESID 21 (A): CB 20.098 20.098 19.812 0.286 RESID 21 (A): H 7.727 7.727 7.354 0.373 RESID 22 (N): N 116.616 116.616 121.853 -5.237 RESID 22 (N): HA 4.791 4.791 4.925 -0.134 RESID 22 (N): CA 52.877 52.877 52.321 0.556 RESID 22 (N): CB 37.554 37.554 38.066 -0.512 RESID 22 (N): H 8.307 8.307 8.521 -0.214 RESID 23 (Q): N 124.357 124.357 123.876 0.481 RESID 23 (Q): HA 4.018 4.018 4.265 -0.247 RESID 23 (Q): CA 58.648 58.648 57.658 0.990 RESID 23 (Q): CB 29.399 29.399 28.701 0.698 RESID 23 (Q): H 8.542 8.542 8.315 0.227 RESID 24 (C): N 118.909 118.909 118.793 0.116 RESID 24 (C): HA 4.284 4.284 4.231 0.053 RESID 24 (C): CA 58.406 58.406 62.405 -3.999 RESID 24 (C): CB 38.776 38.776 26.855 11.921 RESID 24 (C): H 8.352 8.352 8.511 -0.159 RESID 25 (N): N 118.182 118.182 119.137 -0.955 RESID 25 (N): HA 3.888 3.888 4.270 -0.382 RESID 25 (N): CA 57.672 57.672 56.485 1.187 RESID 25 (N): CB 39.773 39.773 37.255 2.518 RESID 25 (N): H 7.504 7.504 8.424 -0.920 RESID 26 (Y): N 117.354 117.354 119.370 -2.016 RESID 26 (Y): HA 3.965 3.965 4.179 -0.214 RESID 26 (Y): CA 62.162 62.162 61.933 0.229 RESID 26 (Y): CB 38.630 38.630 38.848 -0.218 RESID 26 (Y): H 7.322 7.322 7.543 -0.221 RESID 27 (D): N 119.874 119.874 120.275 -0.401 RESID 27 (D): HA 4.655 4.655 4.417 0.238 RESID 27 (D): CB 40.590 40.590 41.203 -0.612 RESID 27 (D): H 9.218 9.218 8.271 0.947 RESID 28 (C): N 119.782 119.782 118.740 1.042 RESID 28 (C): HA 4.168 4.168 4.099 0.069 RESID 28 (C): CA 60.914 60.914 62.571 -1.657 RESID 28 (C): CB 36.945 36.945 26.334 10.611 RESID 28 (C): H 9.171 9.171 8.312 0.859 RESID 29 (K): N 119.663 119.663 119.048 0.615 RESID 29 (K): HA 4.137 4.137 3.896 0.241 RESID 29 (K): CA 59.781 59.781 58.980 0.801 RESID 29 (K): CB 32.413 32.413 31.780 0.633 RESID 29 (K): H 7.546 7.546 7.462 0.084 RESID 30 (L): N 119.987 119.987 120.958 -0.971 RESID 30 (L): HA 4.111 4.111 3.893 0.218 RESID 30 (L): CA 57.672 57.672 57.808 -0.136 RESID 30 (L): CB 42.379 42.379 42.313 0.066 RESID 30 (L): H 8.226 8.226 7.802 0.424 RESID 31 (D): N 116.853 116.853 115.786 1.067 RESID 31 (D): HA 4.546 4.546 4.613 -0.067 RESID 31 (D): CA 56.266 56.266 55.729 0.537 RESID 31 (D): CB 40.478 40.478 41.674 -1.196 RESID 31 (D): H 9.019 9.019 7.854 1.165 RESID 32 (K): N 112.075 112.075 118.414 -6.339 RESID 32 (K): HA 4.549 4.549 4.168 0.381 RESID 32 (K): CA 53.465 53.465 57.698 -4.233 RESID 32 (K): CB 31.865 31.865 32.683 -0.818 RESID 32 (K): H 6.639 6.639 8.320 -1.681 RESID 33 (H): N 112.955 112.955 114.300 -1.345 RESID 33 (H): HA 4.623 4.623 4.233 0.390 RESID 33 (H): CA 56.486 56.486 56.646 -0.160 RESID 33 (H): CB 25.694 25.694 27.856 -2.162 RESID 33 (H): H 7.065 7.065 8.090 -1.025 RESID 34 (A): N 120.177 120.177 119.920 0.257 RESID 34 (A): HA 4.149 4.149 3.764 0.385 RESID 34 (A): CA 50.779 50.779 52.428 -1.649 RESID 34 (A): CB 19.118 19.118 19.605 -0.487 RESID 34 (A): H 7.716 7.716 7.082 0.634 RESID 35 (R): N 116.636 116.636 117.942 -1.306 RESID 35 (R): HA 4.206 4.206 4.210 -0.004 RESID 35 (R): CA 58.076 58.076 58.629 -0.553 RESID 35 (R): CB 30.717 30.717 31.125 -0.408 RESID 35 (R): H 8.295 8.295 8.138 0.157 RESID 36 (S): N 109.273 109.273 111.900 -2.627 RESID 36 (S): HA 4.646 4.646 4.473 0.173 RESID 36 (S): CA 57.703 57.703 58.013 -0.310 RESID 36 (S): CB 65.425 65.425 64.602 0.823 RESID 36 (S): H 8.026 8.026 7.647 0.379 RESID 37 (G): N 107.305 107.305 110.143 -2.838 RESID 37 (G): CA 47.152 47.152 45.007 2.145 RESID 37 (G): H 8.679 8.679 7.936 0.743 RESID 38 (E): N 119.065 119.065 122.172 -3.107 RESID 38 (E): HA 4.402 4.402 4.550 -0.148 RESID 38 (E): CA 55.773 55.773 54.833 0.940 RESID 38 (E): CB 32.822 32.822 34.948 -2.126 RESID 38 (E): H 8.351 8.351 8.812 -0.461 RESID 39 (C): N 121.636 121.636 118.377 3.259 RESID 39 (C): HA 5.987 5.987 5.480 0.507 RESID 39 (C): CA 56.728 56.728 57.483 -0.756 RESID 39 (C): CB 45.019 45.019 28.734 16.285 RESID 39 (C): H 8.839 8.839 8.264 0.575 RESID 40 (F): N 121.987 121.987 119.968 2.019 RESID 40 (F): HA 4.770 4.770 4.797 -0.027 RESID 40 (F): CA 56.969 56.969 56.547 0.422 RESID 40 (F): CB 43.760 43.760 42.907 0.853 RESID 40 (F): H 9.214 9.214 8.888 0.326 RESID 41 (Y): N 121.905 121.905 120.330 1.575 RESID 41 (Y): HA 4.960 4.960 4.721 0.239 RESID 41 (Y): CA 58.532 58.532 58.676 -0.144 RESID 41 (Y): CB 40.302 40.302 39.151 1.151 RESID 41 (Y): H 8.557 8.557 8.803 -0.246 RESID 42 (D): N 123.133 123.133 121.782 1.351 RESID 42 (D): HA 4.753 4.753 4.811 -0.058 RESID 42 (D): CA 52.426 52.426 52.521 -0.095 RESID 42 (D): CB 41.620 41.620 42.332 -0.712 RESID 42 (D): H 8.603 8.603 8.517 0.086 RESID 43 (E): N 118.012 118.012 118.626 -0.614 RESID 43 (E): HA 4.209 4.209 4.119 0.090 RESID 43 (E): CA 58.865 58.865 59.219 -0.354 RESID 43 (E): CB 29.237 29.237 29.451 -0.214 RESID 43 (E): H 9.081 9.081 8.776 0.305 RESID 44 (K): N 120.047 120.047 116.355 3.692 RESID 44 (K): HA 4.444 4.444 4.346 0.098 RESID 44 (K): CA 55.661 55.661 55.425 0.236 RESID 44 (K): CB 32.039 32.039 31.728 0.311 RESID 44 (K): H 8.162 8.162 8.472 -0.310 RESID 45 (R): N 113.453 113.453 115.426 -1.973 RESID 45 (R): HA 3.663 3.663 4.084 -0.421 RESID 45 (R): CA 57.736 57.736 57.169 0.567 RESID 45 (R): CB 26.390 26.390 27.014 -0.624 RESID 45 (R): H 8.335 8.335 8.026 0.309 RESID 46 (N): N 118.207 118.207 117.525 0.682 RESID 46 (N): HA 4.982 4.982 5.040 -0.058 RESID 46 (N): CA 53.066 53.066 51.665 1.401 RESID 46 (N): CB 39.293 39.293 40.000 -0.707 RESID 46 (N): H 8.745 8.745 9.051 -0.306 RESID 47 (L): N 125.815 125.815 127.301 -1.486 RESID 47 (L): HA 4.279 4.279 4.098 0.181 RESID 47 (L): CA 55.290 55.290 55.149 0.141 RESID 47 (L): CB 43.306 43.306 41.536 1.770 RESID 47 (L): H 8.509 8.509 8.838 -0.329 RESID 48 (Q): N 120.834 120.834 122.448 -1.614 RESID 48 (Q): HA 4.736 4.736 4.688 0.048 RESID 48 (Q): CA 54.105 54.105 54.312 -0.207 RESID 48 (Q): CB 32.866 32.866 33.350 -0.484 RESID 48 (Q): H 8.589 8.589 8.903 -0.314 RESID 49 (C): N 121.829 121.829 122.724 -0.895 RESID 49 (C): HA 4.858 4.858 4.543 0.315 RESID 49 (C): CA 54.955 54.955 58.895 -3.940 RESID 49 (C): CB 38.445 38.445 25.403 13.042 RESID 49 (C): H 9.247 9.247 8.934 0.313 RESID 50 (I): N 129.010 129.010 129.034 -0.024 RESID 50 (I): HA 4.386 4.386 4.376 0.010 RESID 50 (I): CA 60.421 60.421 61.815 -1.394 RESID 50 (I): CB 38.404 38.404 38.846 -0.443 RESID 50 (I): H 8.787 8.787 7.862 0.925 RESID 51 (C): N 126.108 126.108 127.459 -1.351 RESID 51 (C): HA 5.337 5.337 4.636 0.701 RESID 51 (C): CA 51.818 51.818 58.552 -6.734 RESID 51 (C): CB 35.982 35.982 29.636 6.346 RESID 51 (C): H 8.556 8.556 9.350 -0.794 RESID 52 (D): N 122.342 122.342 120.370 1.972 RESID 52 (D): HA 5.513 5.513 4.851 0.662 RESID 52 (D): CA 52.583 52.583 53.696 -1.113 RESID 52 (D): CB 42.831 42.831 42.631 0.200 RESID 52 (D): H 8.826 8.826 8.498 0.328 RESID 53 (Y): N 125.370 125.370 123.394 1.976 RESID 53 (Y): HA 4.258 4.258 4.650 -0.392 RESID 53 (Y): CA 59.665 59.665 58.937 0.728 RESID 53 (Y): CB 38.783 38.783 39.501 -0.718 RESID 53 (Y): H 9.734 9.734 8.727 1.007 RESID 54 (C): N 120.418 120.418 121.559 -1.141 RESID 54 (C): HA 4.494 4.494 4.474 0.019 RESID 54 (C): CA 55.143 55.143 59.447 -4.304 RESID 54 (C): CB 44.382 44.382 29.044 15.338 RESID 54 (C): H 9.478 9.478 9.008 0.470 RESID 55 (E): N 121.097 121.097 118.928 2.169 RESID 55 (E): HA 4.312 4.312 4.142 0.170 RESID 55 (E): CA 56.010 56.010 57.370 -1.360 RESID 55 (E): CB 31.014 31.014 30.031 0.983 RESID 55 (E): H 8.423 8.423 8.110 0.313 N HA C CA CB H RESID 3 (K): ----- 0.238 ----- 0.048 -0.241 ----- RESID 4 (C): -0.101 -0.130 ----- 1.573 12.114 0.471 RESID 5 (K): -2.250 0.691 ----- -0.408 -0.413 -0.230 RESID 6 (K): 0.719 0.226 ----- -0.209 1.532 0.221 RESID 7 (V): 3.879 -0.084 ----- 2.238 0.184 0.216 RESID 8 (Y): 1.509 -0.250 ----- 0.523 -1.725 1.215 RESID 9 (E): 5.860 0.048 ----- 0.044 -0.199 0.513 RESID 10 (N): -2.131 -0.443 ----- 1.746 -0.517 0.896 RESID 11 (Y): 0.435 -0.264 ----- 2.135 -1.982 -0.020 RESID 12 (P): ----- -0.066 ----- -0.108 -1.791 ----- RESID 13 (V): 2.231 0.009 ----- 0.942 -0.116 -0.199 RESID 14 (S): 0.223 0.018 ----- -0.588 -0.376 0.119 RESID 15 (K): -0.793 0.179 ----- 0.359 0.050 -0.196 RESID 16 (C): -0.904 0.139 ----- -4.256 14.767 0.308 RESID 17 (Q): 0.388 0.062 ----- 0.580 0.407 -0.039 RESID 18 (L): -1.171 0.242 ----- 0.460 1.173 -0.104 RESID 19 (R): -0.927 0.301 ----- -1.429 0.202 0.414 RESID 20 (I): 0.069 0.093 ----- 0.281 0.027 -0.084 RESID 21 (A): -0.170 -0.189 ----- 0.708 0.286 0.373 RESID 22 (N): -5.237 -0.134 ----- 0.556 -0.512 -0.214 RESID 23 (Q): 0.481 -0.247 ----- 0.990 0.698 0.227 RESID 24 (C): 0.116 0.053 ----- -3.999 11.921 -0.159 RESID 25 (N): -0.955 -0.382 ----- 1.187 2.518 -0.920 RESID 26 (Y): -2.016 -0.214 ----- 0.229 -0.218 -0.221 RESID 27 (D): -0.401 0.238 ----- ----- -0.612 0.947 RESID 28 (C): 1.042 0.069 ----- -1.657 10.611 0.859 RESID 29 (K): 0.615 0.241 ----- 0.801 0.633 0.084 RESID 30 (L): -0.971 0.218 ----- -0.136 0.066 0.424 RESID 31 (D): 1.067 -0.067 ----- 0.537 -1.196 1.165 RESID 32 (K): -6.339 0.381 ----- -4.233 -0.818 -1.681 RESID 33 (H): -1.345 0.390 ----- -0.160 -2.162 -1.025 RESID 34 (A): 0.257 0.385 ----- -1.649 -0.487 0.634 RESID 35 (R): -1.306 -0.004 ----- -0.553 -0.408 0.157 RESID 36 (S): -2.627 0.173 ----- -0.310 0.823 0.379 RESID 37 (G): -2.838 ----- ----- 2.145 ----- 0.743 RESID 38 (E): -3.107 -0.148 ----- 0.940 -2.126 -0.461 RESID 39 (C): 3.259 0.507 ----- -0.756 16.285 0.575 RESID 40 (F): 2.019 -0.027 ----- 0.422 0.853 0.326 RESID 41 (Y): 1.575 0.239 ----- -0.144 1.151 -0.246 RESID 42 (D): 1.351 -0.058 ----- -0.095 -0.712 0.086 RESID 43 (E): -0.614 0.090 ----- -0.354 -0.214 0.305 RESID 44 (K): 3.692 0.098 ----- 0.236 0.311 -0.310 RESID 45 (R): -1.973 -0.421 ----- 0.567 -0.624 0.309 RESID 46 (N): 0.682 -0.058 ----- 1.401 -0.707 -0.306 RESID 47 (L): -1.486 0.181 ----- 0.141 1.770 -0.329 RESID 48 (Q): -1.614 0.048 ----- -0.207 -0.484 -0.314 RESID 49 (C): -0.895 0.315 ----- -3.940 13.042 0.313 RESID 50 (I): -0.024 0.010 ----- -1.394 -0.443 0.925 RESID 51 (C): -1.351 0.701 ----- -6.734 6.346 -0.794 RESID 52 (D): 1.972 0.662 ----- -1.113 0.200 0.328 RESID 53 (Y): 1.976 -0.392 ----- 0.728 -0.718 1.007 RESID 54 (C): -1.141 0.019 ----- -4.304 15.338 0.470 RESID 55 (E): 2.169 0.170 ----- -1.360 0.983 0.313 DATA CS_STAT_INFO N RMS: 2.143 ppm Count: 51 Average Difference: 0.139 +/- 2.160 ppm DATA CS_STAT_INFO HA RMS: 0.323 ppm Count: 55 Average Difference: -0.091 +/- 0.313 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.975 ppm Count: 53 Average Difference: 0.226 +/- 1.981 ppm DATA CS_STAT_INFO CB RMS: 5.093 ppm Count: 53 Average Difference: -1.771 +/- 4.820 ppm DATA CS_STAT_INFO HN RMS: 0.577 ppm Count: 51 Average Difference: -0.146 +/- 0.563 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.251 4.251 4.882 -0.631 RESID 2 (D): CA 59.484 59.484 54.041 5.443 RESID 2 (D): CB 39.412 39.412 40.423 -1.011 RESID 3 (K): HA 4.345 4.345 4.346 -0.001 RESID 3 (K): CA 57.556 57.556 56.646 0.910 RESID 3 (K): CB 32.593 32.593 33.308 -0.715 RESID 4 (C): N 117.049 117.049 119.388 -2.339 RESID 4 (C): HA 4.728 4.728 4.895 -0.167 RESID 4 (C): CA 57.415 57.415 56.446 0.969 RESID 4 (C): CB 41.843 41.843 29.481 12.362 RESID 4 (C): H 8.486 8.486 8.157 0.329 RESID 5 (K): N 118.790 118.790 121.499 -2.709 RESID 5 (K): HA 5.571 5.571 4.868 0.703 RESID 5 (K): CA 55.290 55.290 55.757 -0.467 RESID 5 (K): CB 34.606 34.606 34.994 -0.388 RESID 5 (K): H 8.007 8.007 8.249 -0.242 RESID 6 (K): N 121.177 121.177 120.347 0.830 RESID 6 (K): HA 4.785 4.785 4.561 0.224 RESID 6 (K): CA 55.542 55.542 55.867 -0.325 RESID 6 (K): CB 36.902 36.902 35.608 1.294 RESID 6 (K): H 9.014 9.014 8.811 0.203 RESID 7 (V): N 127.629 127.629 124.165 3.464 RESID 7 (V): HA 4.026 4.026 4.025 0.001 RESID 7 (V): CA 63.988 63.988 62.464 1.524 RESID 7 (V): CB 33.107 33.107 32.654 0.453 RESID 7 (V): H 8.837 8.837 8.640 0.197 RESID 8 (Y): N 130.003 130.003 129.597 0.406 RESID 8 (Y): HA 4.459 4.459 4.765 -0.306 RESID 8 (Y): CA 55.720 55.720 55.737 -0.017 RESID 8 (Y): CB 36.018 36.018 37.532 -1.514 RESID 8 (Y): H 9.251 9.251 8.340 0.911 RESID 9 (E): N 130.851 130.851 124.643 6.208 RESID 9 (E): HA 4.204 4.204 4.043 0.161 RESID 9 (E): CA 58.517 58.517 58.721 -0.204 RESID 9 (E): CB 29.391 29.391 29.473 -0.082 RESID 9 (E): H 9.072 9.072 8.480 0.592 RESID 10 (N): N 116.120 116.120 116.984 -0.864 RESID 10 (N): HA 4.438 4.438 4.632 -0.194 RESID 10 (N): CA 54.587 54.587 52.803 1.784 RESID 10 (N): CB 37.278 37.278 37.410 -0.132 RESID 10 (N): H 9.301 9.301 7.715 1.586 RESID 11 (Y): N 122.436 122.436 120.860 1.576 RESID 11 (Y): HA 4.194 4.194 4.650 -0.456 RESID 11 (Y): CA 57.612 57.612 55.379 2.233 RESID 11 (Y): CB 39.467 39.467 41.688 -2.221 RESID 11 (Y): H 7.550 7.550 7.532 0.018 RESID 12 (P): HA 4.447 4.447 4.581 -0.134 RESID 12 (P): CA 62.498 62.498 62.635 -0.137 RESID 12 (P): CB 30.591 30.591 32.828 -2.237 RESID 13 (V): N 124.506 124.506 121.263 3.243 RESID 13 (V): HA 3.836 3.836 3.740 0.096 RESID 13 (V): CA 65.761 65.761 64.826 0.935 RESID 13 (V): CB 31.580 31.580 31.682 -0.102 RESID 13 (V): H 8.169 8.169 8.435 -0.266 RESID 14 (S): N 116.625 116.625 117.382 -0.757 RESID 14 (S): HA 4.206 4.206 4.383 -0.177 RESID 14 (S): CA 61.194 61.194 62.086 -0.892 RESID 14 (S): CB 62.041 62.041 62.783 -0.743 RESID 14 (S): H 8.396 8.396 8.280 0.116 RESID 15 (K): N 120.843 120.843 121.798 -0.955 RESID 15 (K): HA 4.200 4.200 4.016 0.184 RESID 15 (K): CA 59.623 59.623 59.166 0.457 RESID 15 (K): CB 32.186 32.186 32.004 0.182 RESID 15 (K): H 7.791 7.791 7.665 0.126 RESID 16 (C): N 115.949 115.949 116.809 -0.860 RESID 16 (C): HA 4.893 4.893 4.548 0.345 RESID 16 (C): CA 56.570 56.570 60.598 -4.028 RESID 16 (C): CB 41.437 41.437 26.794 14.643 RESID 16 (C): H 7.870 7.870 7.520 0.350 RESID 17 (Q): N 117.241 117.241 117.618 -0.377 RESID 17 (Q): HA 4.274 4.274 4.109 0.165 RESID 17 (Q): CA 56.937 56.937 57.214 -0.277 RESID 17 (Q): CB 29.187 29.187 28.716 0.471 RESID 17 (Q): H 7.560 7.560 7.767 -0.207 RESID 18 (L): N 120.537 120.537 121.375 -0.838 RESID 18 (L): HA 4.440 4.440 4.151 0.289 RESID 18 (L): CA 55.448 55.448 55.038 0.410 RESID 18 (L): CB 41.837 41.837 40.919 0.918 RESID 18 (L): H 7.369 7.369 7.501 -0.132 RESID 19 (R): N 121.697 121.697 123.194 -1.497 RESID 19 (R): HA 4.299 4.299 4.011 0.288 RESID 19 (R): CA 57.836 57.836 59.067 -1.231 RESID 19 (R): CB 30.392 30.392 30.274 0.118 RESID 19 (R): H 8.447 8.447 7.978 0.469 RESID 20 (I): N 116.439 116.439 116.348 0.091 RESID 20 (I): HA 4.134 4.134 4.025 0.109 RESID 20 (I): CA 62.497 62.497 62.359 0.138 RESID 20 (I): CB 38.164 38.164 38.174 -0.010 RESID 20 (I): H 7.758 7.758 7.773 -0.015 RESID 21 (A): N 122.642 122.642 122.811 -0.169 RESID 21 (A): HA 4.382 4.382 4.551 -0.169 RESID 21 (A): CA 52.395 52.395 51.634 0.761 RESID 21 (A): CB 20.098 20.098 19.842 0.256 RESID 21 (A): H 7.727 7.727 7.345 0.382 RESID 22 (N): N 116.616 116.616 121.463 -4.847 RESID 22 (N): HA 4.791 4.791 4.868 -0.077 RESID 22 (N): CA 52.877 52.877 52.239 0.638 RESID 22 (N): CB 37.554 37.554 37.950 -0.396 RESID 22 (N): H 8.307 8.307 8.541 -0.234 RESID 23 (Q): N 124.357 124.357 123.035 1.322 RESID 23 (Q): HA 4.018 4.018 4.346 -0.328 RESID 23 (Q): CA 58.648 58.648 57.423 1.225 RESID 23 (Q): CB 29.399 29.399 28.348 1.051 RESID 23 (Q): H 8.542 8.542 8.172 0.370 RESID 24 (C): N 118.909 118.909 119.594 -0.685 RESID 24 (C): HA 4.284 4.284 4.043 0.241 RESID 24 (C): CA 58.406 58.406 62.786 -4.380 RESID 24 (C): CB 38.776 38.776 26.804 11.972 RESID 24 (C): H 8.352 8.352 8.513 -0.161 RESID 25 (N): N 118.182 118.182 119.856 -1.674 RESID 25 (N): HA 3.888 3.888 4.334 -0.446 RESID 25 (N): CA 57.672 57.672 56.746 0.926 RESID 25 (N): CB 39.773 39.773 37.252 2.521 RESID 25 (N): H 7.504 7.504 8.486 -0.982 RESID 26 (Y): N 117.354 117.354 120.142 -2.788 RESID 26 (Y): HA 3.965 3.965 4.179 -0.214 RESID 26 (Y): CA 62.162 62.162 61.859 0.303 RESID 26 (Y): CB 38.630 38.630 38.779 -0.149 RESID 26 (Y): H 7.322 7.322 7.575 -0.253 RESID 27 (D): N 119.874 119.874 119.948 -0.074 RESID 27 (D): HA 4.655 4.655 4.328 0.327 RESID 27 (D): CB 40.590 40.590 40.855 -0.265 RESID 27 (D): H 9.218 9.218 8.164 1.054 RESID 28 (C): N 119.782 119.782 119.250 0.532 RESID 28 (C): HA 4.168 4.168 3.886 0.282 RESID 28 (C): CA 60.914 60.914 62.702 -1.788 RESID 28 (C): CB 36.945 36.945 26.177 10.768 RESID 28 (C): H 9.171 9.171 8.460 0.711 RESID 29 (K): N 119.663 119.663 118.595 1.068 RESID 29 (K): HA 4.137 4.137 3.818 0.319 RESID 29 (K): CA 59.781 59.781 59.098 0.683 RESID 29 (K): CB 32.413 32.413 31.732 0.681 RESID 29 (K): H 7.546 7.546 7.410 0.136 RESID 30 (L): N 119.987 119.987 119.195 0.792 RESID 30 (L): HA 4.111 4.111 3.856 0.255 RESID 30 (L): CA 57.672 57.672 58.212 -0.540 RESID 30 (L): CB 42.379 42.379 42.088 0.291 RESID 30 (L): H 8.226 8.226 7.393 0.833 RESID 31 (D): N 116.853 116.853 117.449 -0.596 RESID 31 (D): HA 4.546 4.546 4.655 -0.109 RESID 31 (D): CA 56.266 56.266 55.658 0.607 RESID 31 (D): CB 40.478 40.478 41.203 -0.725 RESID 31 (D): H 9.019 9.019 7.961 1.058 RESID 32 (K): N 112.075 112.075 118.519 -6.444 RESID 32 (K): HA 4.549 4.549 4.123 0.426 RESID 32 (K): CA 53.465 53.465 57.785 -4.321 RESID 32 (K): CB 31.865 31.865 32.652 -0.787 RESID 32 (K): H 6.639 6.639 8.226 -1.587 RESID 33 (H): N 112.955 112.955 114.709 -1.754 RESID 33 (H): HA 4.623 4.623 4.161 0.462 RESID 33 (H): CA 56.486 56.486 56.466 0.020 RESID 33 (H): CB 25.694 25.694 27.917 -2.223 RESID 33 (H): H 7.065 7.065 8.142 -1.077 RESID 34 (A): N 120.177 120.177 119.207 0.970 RESID 34 (A): HA 4.149 4.149 3.766 0.383 RESID 34 (A): CA 50.779 50.779 52.486 -1.707 RESID 34 (A): CB 19.118 19.118 19.478 -0.360 RESID 34 (A): H 7.716 7.716 7.049 0.667 RESID 35 (R): N 116.636 116.636 117.039 -0.403 RESID 35 (R): HA 4.206 4.206 4.092 0.114 RESID 35 (R): CA 58.076 58.076 58.401 -0.326 RESID 35 (R): CB 30.717 30.717 30.201 0.516 RESID 35 (R): H 8.295 8.295 8.085 0.210 RESID 36 (S): N 109.273 109.273 111.236 -1.963 RESID 36 (S): HA 4.646 4.646 4.495 0.151 RESID 36 (S): CA 57.703 57.703 57.825 -0.122 RESID 36 (S): CB 65.425 65.425 65.318 0.107 RESID 36 (S): H 8.026 8.026 8.025 0.001 RESID 37 (G): N 107.305 107.305 111.094 -3.789 RESID 37 (G): CA 47.152 47.152 44.749 2.403 RESID 37 (G): H 8.679 8.679 7.861 0.818 RESID 38 (E): N 119.065 119.065 122.263 -3.198 RESID 38 (E): HA 4.402 4.402 4.579 -0.177 RESID 38 (E): CA 55.773 55.773 54.740 1.033 RESID 38 (E): CB 32.822 32.822 34.971 -2.149 RESID 38 (E): H 8.351 8.351 8.865 -0.514 RESID 39 (C): N 121.636 121.636 118.488 3.148 RESID 39 (C): HA 5.987 5.987 5.253 0.734 RESID 39 (C): CA 56.728 56.728 57.760 -1.032 RESID 39 (C): CB 45.019 45.019 28.379 16.640 RESID 39 (C): H 8.839 8.839 8.311 0.528 RESID 40 (F): N 121.987 121.987 120.408 1.579 RESID 40 (F): HA 4.770 4.770 4.793 -0.023 RESID 40 (F): CA 56.969 56.969 56.564 0.405 RESID 40 (F): CB 43.760 43.760 43.001 0.759 RESID 40 (F): H 9.214 9.214 8.776 0.438 RESID 41 (Y): N 121.905 121.905 119.079 2.826 RESID 41 (Y): HA 4.960 4.960 4.639 0.321 RESID 41 (Y): CA 58.532 58.532 59.007 -0.475 RESID 41 (Y): CB 40.302 40.302 39.272 1.030 RESID 41 (Y): H 8.557 8.557 8.671 -0.114 RESID 42 (D): N 123.133 123.133 121.341 1.792 RESID 42 (D): HA 4.753 4.753 4.857 -0.104 RESID 42 (D): CA 52.426 52.426 52.877 -0.451 RESID 42 (D): CB 41.620 41.620 42.617 -0.997 RESID 42 (D): H 8.603 8.603 7.964 0.639 RESID 43 (E): N 118.012 118.012 119.505 -1.493 RESID 43 (E): HA 4.209 4.209 4.123 0.086 RESID 43 (E): CA 58.865 58.865 58.831 0.034 RESID 43 (E): CB 29.237 29.237 29.617 -0.380 RESID 43 (E): H 9.081 9.081 8.718 0.363 RESID 44 (K): N 120.047 120.047 117.393 2.654 RESID 44 (K): HA 4.444 4.444 4.385 0.059 RESID 44 (K): CA 55.661 55.661 55.436 0.225 RESID 44 (K): CB 32.039 32.039 32.617 -0.578 RESID 44 (K): H 8.162 8.162 7.785 0.377 RESID 45 (R): N 113.453 113.453 115.650 -2.197 RESID 45 (R): HA 3.663 3.663 4.048 -0.385 RESID 45 (R): CA 57.736 57.736 56.853 0.883 RESID 45 (R): CB 26.390 26.390 27.475 -1.085 RESID 45 (R): H 8.335 8.335 7.739 0.596 RESID 46 (N): N 118.207 118.207 116.577 1.630 RESID 46 (N): HA 4.982 4.982 4.932 0.050 RESID 46 (N): CA 53.066 53.066 52.327 0.739 RESID 46 (N): CB 39.293 39.293 38.759 0.534 RESID 46 (N): H 8.745 8.745 8.246 0.499 RESID 47 (L): N 125.815 125.815 126.719 -0.904 RESID 47 (L): HA 4.279 4.279 4.021 0.258 RESID 47 (L): CA 55.290 55.290 54.954 0.336 RESID 47 (L): CB 43.306 43.306 41.417 1.889 RESID 47 (L): H 8.509 8.509 8.804 -0.295 RESID 48 (Q): N 120.834 120.834 122.357 -1.523 RESID 48 (Q): HA 4.736 4.736 4.689 0.047 RESID 48 (Q): CA 54.105 54.105 53.968 0.137 RESID 48 (Q): CB 32.866 32.866 33.383 -0.517 RESID 48 (Q): H 8.589 8.589 8.899 -0.310 RESID 49 (C): N 121.829 121.829 123.604 -1.775 RESID 49 (C): HA 4.858 4.858 4.530 0.328 RESID 49 (C): CA 54.955 54.955 59.146 -4.191 RESID 49 (C): CB 38.445 38.445 25.605 12.839 RESID 49 (C): H 9.247 9.247 9.009 0.238 RESID 50 (I): N 129.010 129.010 130.344 -1.334 RESID 50 (I): HA 4.386 4.386 4.471 -0.085 RESID 50 (I): CA 60.421 60.421 61.990 -1.569 RESID 50 (I): CB 38.404 38.404 38.875 -0.471 RESID 50 (I): H 8.787 8.787 7.974 0.813 RESID 51 (C): N 126.108 126.108 127.263 -1.155 RESID 51 (C): HA 5.337 5.337 4.635 0.702 RESID 51 (C): CA 51.818 51.818 58.628 -6.810 RESID 51 (C): CB 35.982 35.982 29.619 6.363 RESID 51 (C): H 8.556 8.556 9.326 -0.770 RESID 52 (D): N 122.342 122.342 119.894 2.448 RESID 52 (D): HA 5.513 5.513 4.982 0.531 RESID 52 (D): CA 52.583 52.583 53.430 -0.847 RESID 52 (D): CB 42.831 42.831 42.322 0.509 RESID 52 (D): H 8.826 8.826 8.486 0.340 RESID 53 (Y): N 125.370 125.370 123.840 1.530 RESID 53 (Y): HA 4.258 4.258 4.689 -0.431 RESID 53 (Y): CA 59.665 59.665 58.916 0.749 RESID 53 (Y): CB 38.783 38.783 39.684 -0.901 RESID 53 (Y): H 9.734 9.734 8.711 1.023 RESID 54 (C): N 120.418 120.418 121.205 -0.787 RESID 54 (C): HA 4.494 4.494 4.520 -0.026 RESID 54 (C): CA 55.143 55.143 59.709 -4.566 RESID 54 (C): CB 44.382 44.382 29.378 15.004 RESID 54 (C): H 9.478 9.478 8.954 0.524 RESID 55 (E): N 121.097 121.097 118.454 2.643 RESID 55 (E): HA 4.312 4.312 4.043 0.269 RESID 55 (E): CA 56.010 56.010 57.440 -1.430 RESID 55 (E): CB 31.014 31.014 29.841 1.173 RESID 55 (E): H 8.423 8.423 7.968 0.455 N HA C CA CB H RESID 3 (K): ----- -0.001 ----- 0.910 -0.715 ----- RESID 4 (C): -2.339 -0.167 ----- 0.969 12.362 0.329 RESID 5 (K): -2.709 0.703 ----- -0.467 -0.388 -0.242 RESID 6 (K): 0.830 0.224 ----- -0.325 1.294 0.203 RESID 7 (V): 3.464 0.001 ----- 1.524 0.453 0.197 RESID 8 (Y): 0.406 -0.306 ----- -0.017 -1.514 0.911 RESID 9 (E): 6.208 0.161 ----- -0.204 -0.082 0.592 RESID 10 (N): -0.864 -0.194 ----- 1.784 -0.132 1.586 RESID 11 (Y): 1.576 -0.456 ----- 2.233 -2.221 0.018 RESID 12 (P): ----- -0.134 ----- -0.137 -2.237 ----- RESID 13 (V): 3.243 0.096 ----- 0.935 -0.102 -0.266 RESID 14 (S): -0.757 -0.177 ----- -0.892 -0.743 0.116 RESID 15 (K): -0.955 0.184 ----- 0.457 0.182 0.126 RESID 16 (C): -0.860 0.345 ----- -4.028 14.643 0.350 RESID 17 (Q): -0.377 0.165 ----- -0.277 0.471 -0.207 RESID 18 (L): -0.838 0.289 ----- 0.410 0.918 -0.132 RESID 19 (R): -1.497 0.288 ----- -1.231 0.118 0.469 RESID 20 (I): 0.091 0.109 ----- 0.138 -0.010 -0.015 RESID 21 (A): -0.169 -0.169 ----- 0.761 0.256 0.382 RESID 22 (N): -4.847 -0.077 ----- 0.638 -0.396 -0.234 RESID 23 (Q): 1.322 -0.328 ----- 1.225 1.051 0.370 RESID 24 (C): -0.685 0.241 ----- -4.380 11.972 -0.161 RESID 25 (N): -1.674 -0.446 ----- 0.926 2.521 -0.982 RESID 26 (Y): -2.788 -0.214 ----- 0.303 -0.149 -0.253 RESID 27 (D): -0.074 0.327 ----- ----- -0.265 1.054 RESID 28 (C): 0.532 0.282 ----- -1.788 10.768 0.711 RESID 29 (K): 1.068 0.319 ----- 0.683 0.681 0.136 RESID 30 (L): 0.792 0.255 ----- -0.540 0.291 0.833 RESID 31 (D): -0.596 -0.109 ----- 0.607 -0.725 1.058 RESID 32 (K): -6.444 0.426 ----- -4.321 -0.787 -1.587 RESID 33 (H): -1.754 0.462 ----- 0.020 -2.223 -1.077 RESID 34 (A): 0.970 0.383 ----- -1.707 -0.360 0.667 RESID 35 (R): -0.403 0.114 ----- -0.326 0.516 0.210 RESID 36 (S): -1.963 0.151 ----- -0.122 0.107 0.001 RESID 37 (G): -3.789 ----- ----- 2.403 ----- 0.818 RESID 38 (E): -3.198 -0.177 ----- 1.033 -2.149 -0.514 RESID 39 (C): 3.148 0.734 ----- -1.032 16.640 0.528 RESID 40 (F): 1.579 -0.023 ----- 0.405 0.759 0.438 RESID 41 (Y): 2.826 0.321 ----- -0.475 1.030 -0.114 RESID 42 (D): 1.792 -0.104 ----- -0.451 -0.997 0.639 RESID 43 (E): -1.493 0.086 ----- 0.034 -0.380 0.363 RESID 44 (K): 2.654 0.059 ----- 0.225 -0.578 0.377 RESID 45 (R): -2.197 -0.385 ----- 0.883 -1.085 0.596 RESID 46 (N): 1.630 0.050 ----- 0.739 0.534 0.499 RESID 47 (L): -0.904 0.258 ----- 0.336 1.889 -0.295 RESID 48 (Q): -1.523 0.047 ----- 0.137 -0.517 -0.310 RESID 49 (C): -1.775 0.328 ----- -4.191 12.839 0.238 RESID 50 (I): -1.334 -0.085 ----- -1.569 -0.471 0.813 RESID 51 (C): -1.155 0.702 ----- -6.810 6.363 -0.770 RESID 52 (D): 2.448 0.531 ----- -0.847 0.509 0.340 RESID 53 (Y): 1.530 -0.431 ----- 0.749 -0.901 1.023 RESID 54 (C): -0.787 -0.026 ----- -4.566 15.004 0.524 RESID 55 (E): 2.643 0.269 ----- -1.430 1.173 0.455 DATA CS_STAT_INFO N RMS: 2.266 ppm Count: 51 Average Difference: 0.196 +/- 2.280 ppm DATA CS_STAT_INFO HA RMS: 0.350 ppm Count: 55 Average Difference: -0.105 +/- 0.337 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.997 ppm Count: 53 Average Difference: 0.287 +/- 1.995 ppm DATA CS_STAT_INFO CB RMS: 5.106 ppm Count: 53 Average Difference: -1.777 +/- 4.833 ppm DATA CS_STAT_INFO HN RMS: 0.615 ppm Count: 51 Average Difference: -0.212 +/- 0.583 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.251 4.251 4.773 -0.522 RESID 2 (D): CA 59.484 59.484 54.431 5.053 RESID 2 (D): CB 39.412 39.412 40.715 -1.303 RESID 3 (K): HA 4.345 4.345 4.269 0.076 RESID 3 (K): CA 57.556 57.556 56.978 0.578 RESID 3 (K): CB 32.593 32.593 32.658 -0.065 RESID 4 (C): N 117.049 117.049 119.612 -2.563 RESID 4 (C): HA 4.728 4.728 4.830 -0.102 RESID 4 (C): CA 57.415 57.415 57.477 -0.062 RESID 4 (C): CB 41.843 41.843 29.353 12.490 RESID 4 (C): H 8.486 8.486 7.963 0.523 RESID 5 (K): N 118.790 118.790 120.939 -2.149 RESID 5 (K): HA 5.571 5.571 4.890 0.681 RESID 5 (K): CA 55.290 55.290 55.521 -0.231 RESID 5 (K): CB 34.606 34.606 35.289 -0.683 RESID 5 (K): H 8.007 8.007 8.334 -0.327 RESID 6 (K): N 121.177 121.177 120.460 0.717 RESID 6 (K): HA 4.785 4.785 4.575 0.210 RESID 6 (K): CA 55.542 55.542 55.914 -0.372 RESID 6 (K): CB 36.902 36.902 35.529 1.373 RESID 6 (K): H 9.014 9.014 8.781 0.233 RESID 7 (V): N 127.629 127.629 123.650 3.979 RESID 7 (V): HA 4.026 4.026 3.980 0.046 RESID 7 (V): CA 63.988 63.988 62.420 1.568 RESID 7 (V): CB 33.107 33.107 32.977 0.130 RESID 7 (V): H 8.837 8.837 8.538 0.299 RESID 8 (Y): N 130.003 130.003 128.389 1.614 RESID 8 (Y): HA 4.459 4.459 4.720 -0.261 RESID 8 (Y): CA 55.720 55.720 55.093 0.627 RESID 8 (Y): CB 36.018 36.018 37.393 -1.375 RESID 8 (Y): H 9.251 9.251 8.168 1.083 RESID 9 (E): N 130.851 130.851 123.599 7.252 RESID 9 (E): HA 4.204 4.204 4.387 -0.183 RESID 9 (E): CA 58.517 58.517 58.997 -0.480 RESID 9 (E): CB 29.391 29.391 29.786 -0.395 RESID 9 (E): H 9.072 9.072 8.324 0.748 RESID 10 (N): N 116.120 116.120 118.456 -2.336 RESID 10 (N): HA 4.438 4.438 4.846 -0.408 RESID 10 (N): CA 54.587 54.587 53.082 1.505 RESID 10 (N): CB 37.278 37.278 37.605 -0.327 RESID 10 (N): H 9.301 9.301 8.630 0.671 RESID 11 (Y): N 122.436 122.436 122.134 0.302 RESID 11 (Y): HA 4.194 4.194 4.389 -0.195 RESID 11 (Y): CA 57.612 57.612 55.373 2.239 RESID 11 (Y): CB 39.467 39.467 41.485 -2.018 RESID 11 (Y): H 7.550 7.550 7.601 -0.051 RESID 12 (P): HA 4.447 4.447 4.530 -0.083 RESID 12 (P): CA 62.498 62.498 62.612 -0.114 RESID 12 (P): CB 30.591 30.591 32.719 -2.128 RESID 13 (V): N 124.506 124.506 122.219 2.287 RESID 13 (V): HA 3.836 3.836 3.814 0.022 RESID 13 (V): CA 65.761 65.761 64.883 0.878 RESID 13 (V): CB 31.580 31.580 31.667 -0.087 RESID 13 (V): H 8.169 8.169 8.369 -0.200 RESID 14 (S): N 116.625 116.625 116.343 0.282 RESID 14 (S): HA 4.206 4.206 4.186 0.020 RESID 14 (S): CA 61.194 61.194 61.714 -0.520 RESID 14 (S): CB 62.041 62.041 62.350 -0.309 RESID 14 (S): H 8.396 8.396 8.286 0.110 RESID 15 (K): N 120.843 120.843 121.801 -0.958 RESID 15 (K): HA 4.200 4.200 4.006 0.194 RESID 15 (K): CA 59.623 59.623 59.382 0.241 RESID 15 (K): CB 32.186 32.186 32.200 -0.014 RESID 15 (K): H 7.791 7.791 7.884 -0.093 RESID 16 (C): N 115.949 115.949 116.518 -0.569 RESID 16 (C): HA 4.893 4.893 4.531 0.362 RESID 16 (C): CA 56.570 56.570 60.847 -4.277 RESID 16 (C): CB 41.437 41.437 26.428 15.009 RESID 16 (C): H 7.870 7.870 7.602 0.268 RESID 17 (Q): N 117.241 117.241 116.907 0.334 RESID 17 (Q): HA 4.274 4.274 4.213 0.061 RESID 17 (Q): CA 56.937 56.937 56.420 0.517 RESID 17 (Q): CB 29.187 29.187 28.765 0.422 RESID 17 (Q): H 7.560 7.560 7.645 -0.085 RESID 18 (L): N 120.537 120.537 122.274 -1.737 RESID 18 (L): HA 4.440 4.440 4.220 0.220 RESID 18 (L): CA 55.448 55.448 54.879 0.569 RESID 18 (L): CB 41.837 41.837 40.766 1.071 RESID 18 (L): H 7.369 7.369 7.517 -0.148 RESID 19 (R): N 121.697 121.697 123.067 -1.370 RESID 19 (R): HA 4.299 4.299 4.008 0.291 RESID 19 (R): CA 57.836 57.836 58.698 -0.862 RESID 19 (R): CB 30.392 30.392 30.035 0.357 RESID 19 (R): H 8.447 8.447 8.086 0.361 RESID 20 (I): N 116.439 116.439 116.166 0.273 RESID 20 (I): HA 4.134 4.134 4.052 0.082 RESID 20 (I): CA 62.497 62.497 62.414 0.083 RESID 20 (I): CB 38.164 38.164 38.172 -0.008 RESID 20 (I): H 7.758 7.758 7.768 -0.010 RESID 21 (A): N 122.642 122.642 122.871 -0.229 RESID 21 (A): HA 4.382 4.382 4.571 -0.189 RESID 21 (A): CA 52.395 52.395 51.692 0.703 RESID 21 (A): CB 20.098 20.098 19.822 0.276 RESID 21 (A): H 7.727 7.727 7.459 0.268 RESID 22 (N): N 116.616 116.616 121.952 -5.336 RESID 22 (N): HA 4.791 4.791 4.669 0.122 RESID 22 (N): CA 52.877 52.877 52.554 0.323 RESID 22 (N): CB 37.554 37.554 37.965 -0.411 RESID 22 (N): H 8.307 8.307 8.547 -0.240 RESID 23 (Q): N 124.357 124.357 123.699 0.658 RESID 23 (Q): HA 4.018 4.018 4.287 -0.269 RESID 23 (Q): CA 58.648 58.648 57.463 1.185 RESID 23 (Q): CB 29.399 29.399 28.690 0.709 RESID 23 (Q): H 8.542 8.542 8.253 0.289 RESID 24 (C): N 118.909 118.909 118.904 0.005 RESID 24 (C): HA 4.284 4.284 4.250 0.034 RESID 24 (C): CA 58.406 58.406 62.287 -3.881 RESID 24 (C): CB 38.776 38.776 26.844 11.932 RESID 24 (C): H 8.352 8.352 8.480 -0.128 RESID 25 (N): N 118.182 118.182 119.126 -0.944 RESID 25 (N): HA 3.888 3.888 4.278 -0.390 RESID 25 (N): CA 57.672 57.672 56.486 1.185 RESID 25 (N): CB 39.773 39.773 37.278 2.495 RESID 25 (N): H 7.504 7.504 8.461 -0.957 RESID 26 (Y): N 117.354 117.354 119.314 -1.960 RESID 26 (Y): HA 3.965 3.965 4.182 -0.217 RESID 26 (Y): CA 62.162 62.162 61.949 0.213 RESID 26 (Y): CB 38.630 38.630 38.916 -0.286 RESID 26 (Y): H 7.322 7.322 7.571 -0.249 RESID 27 (D): N 119.874 119.874 120.195 -0.321 RESID 27 (D): HA 4.655 4.655 4.443 0.212 RESID 27 (D): CB 40.590 40.590 41.182 -0.592 RESID 27 (D): H 9.218 9.218 8.308 0.910 RESID 28 (C): N 119.782 119.782 118.945 0.837 RESID 28 (C): HA 4.168 4.168 4.117 0.051 RESID 28 (C): CA 60.914 60.914 62.583 -1.669 RESID 28 (C): CB 36.945 36.945 26.418 10.527 RESID 28 (C): H 9.171 9.171 8.478 0.693 RESID 29 (K): N 119.663 119.663 119.127 0.536 RESID 29 (K): HA 4.137 4.137 3.933 0.204 RESID 29 (K): CA 59.781 59.781 59.027 0.754 RESID 29 (K): CB 32.413 32.413 31.804 0.609 RESID 29 (K): H 7.546 7.546 7.493 0.053 RESID 30 (L): N 119.987 119.987 120.049 -0.062 RESID 30 (L): HA 4.111 4.111 3.825 0.286 RESID 30 (L): CA 57.672 57.672 57.666 0.006 RESID 30 (L): CB 42.379 42.379 42.257 0.122 RESID 30 (L): H 8.226 8.226 7.698 0.528 RESID 31 (D): N 116.853 116.853 116.114 0.739 RESID 31 (D): HA 4.546 4.546 4.615 -0.069 RESID 31 (D): CA 56.266 56.266 55.718 0.548 RESID 31 (D): CB 40.478 40.478 41.872 -1.394 RESID 31 (D): H 9.019 9.019 7.804 1.215 RESID 32 (K): N 112.075 112.075 118.590 -6.515 RESID 32 (K): HA 4.549 4.549 4.159 0.390 RESID 32 (K): CA 53.465 53.465 57.755 -4.290 RESID 32 (K): CB 31.865 31.865 32.496 -0.631 RESID 32 (K): H 6.639 6.639 8.400 -1.761 RESID 33 (H): N 112.955 112.955 113.887 -0.932 RESID 33 (H): HA 4.623 4.623 4.164 0.459 RESID 33 (H): CA 56.486 56.486 55.482 1.004 RESID 33 (H): CB 25.694 25.694 28.389 -2.695 RESID 33 (H): H 7.065 7.065 8.005 -0.940 RESID 34 (A): N 120.177 120.177 119.193 0.984 RESID 34 (A): HA 4.149 4.149 3.695 0.454 RESID 34 (A): CA 50.779 50.779 52.486 -1.708 RESID 34 (A): CB 19.118 19.118 19.515 -0.397 RESID 34 (A): H 7.716 7.716 7.160 0.556 RESID 35 (R): N 116.636 116.636 117.920 -1.284 RESID 35 (R): HA 4.206 4.206 4.172 0.034 RESID 35 (R): CA 58.076 58.076 58.043 0.033 RESID 35 (R): CB 30.717 30.717 29.992 0.725 RESID 35 (R): H 8.295 8.295 8.003 0.292 RESID 36 (S): N 109.273 109.273 113.194 -3.921 RESID 36 (S): HA 4.646 4.646 4.451 0.195 RESID 36 (S): CA 57.703 57.703 57.973 -0.270 RESID 36 (S): CB 65.425 65.425 64.682 0.743 RESID 36 (S): H 8.026 8.026 7.874 0.152 RESID 37 (G): N 107.305 107.305 109.880 -2.575 RESID 37 (G): CA 47.152 47.152 45.030 2.122 RESID 37 (G): H 8.679 8.679 7.886 0.793 RESID 38 (E): N 119.065 119.065 122.292 -3.227 RESID 38 (E): HA 4.402 4.402 4.557 -0.155 RESID 38 (E): CA 55.773 55.773 54.802 0.971 RESID 38 (E): CB 32.822 32.822 34.921 -2.099 RESID 38 (E): H 8.351 8.351 8.865 -0.514 RESID 39 (C): N 121.636 121.636 118.376 3.260 RESID 39 (C): HA 5.987 5.987 5.335 0.652 RESID 39 (C): CA 56.728 56.728 57.614 -0.886 RESID 39 (C): CB 45.019 45.019 28.629 16.390 RESID 39 (C): H 8.839 8.839 8.244 0.595 RESID 40 (F): N 121.987 121.987 120.200 1.787 RESID 40 (F): HA 4.770 4.770 4.824 -0.054 RESID 40 (F): CA 56.969 56.969 56.577 0.392 RESID 40 (F): CB 43.760 43.760 42.843 0.916 RESID 40 (F): H 9.214 9.214 8.873 0.341 RESID 41 (Y): N 121.905 121.905 118.777 3.128 RESID 41 (Y): HA 4.960 4.960 4.589 0.371 RESID 41 (Y): CA 58.532 58.532 59.302 -0.770 RESID 41 (Y): CB 40.302 40.302 39.204 1.098 RESID 41 (Y): H 8.557 8.557 8.757 -0.200 RESID 42 (D): N 123.133 123.133 121.362 1.771 RESID 42 (D): HA 4.753 4.753 4.873 -0.120 RESID 42 (D): CA 52.426 52.426 52.759 -0.333 RESID 42 (D): CB 41.620 41.620 42.987 -1.367 RESID 42 (D): H 8.603 8.603 8.410 0.193 RESID 43 (E): N 118.012 118.012 118.882 -0.870 RESID 43 (E): HA 4.209 4.209 4.135 0.074 RESID 43 (E): CA 58.865 58.865 58.695 0.170 RESID 43 (E): CB 29.237 29.237 29.604 -0.367 RESID 43 (E): H 9.081 9.081 8.770 0.311 RESID 44 (K): N 120.047 120.047 117.543 2.504 RESID 44 (K): HA 4.444 4.444 4.367 0.077 RESID 44 (K): CA 55.661 55.661 55.475 0.186 RESID 44 (K): CB 32.039 32.039 32.356 -0.317 RESID 44 (K): H 8.162 8.162 8.108 0.054 RESID 45 (R): N 113.453 113.453 116.284 -2.831 RESID 45 (R): HA 3.663 3.663 4.140 -0.477 RESID 45 (R): CA 57.736 57.736 56.584 1.152 RESID 45 (R): CB 26.390 26.390 27.348 -0.958 RESID 45 (R): H 8.335 8.335 7.793 0.542 RESID 46 (N): N 118.207 118.207 117.149 1.058 RESID 46 (N): HA 4.982 4.982 4.946 0.036 RESID 46 (N): CA 53.066 53.066 51.847 1.219 RESID 46 (N): CB 39.293 39.293 39.188 0.105 RESID 46 (N): H 8.745 8.745 8.273 0.472 RESID 47 (L): N 125.815 125.815 127.018 -1.203 RESID 47 (L): HA 4.279 4.279 4.026 0.253 RESID 47 (L): CA 55.290 55.290 55.256 0.034 RESID 47 (L): CB 43.306 43.306 41.745 1.561 RESID 47 (L): H 8.509 8.509 8.859 -0.350 RESID 48 (Q): N 120.834 120.834 121.759 -0.925 RESID 48 (Q): HA 4.736 4.736 4.708 0.028 RESID 48 (Q): CA 54.105 54.105 53.566 0.539 RESID 48 (Q): CB 32.866 32.866 33.776 -0.909 RESID 48 (Q): H 8.589 8.589 8.919 -0.330 RESID 49 (C): N 121.829 121.829 123.426 -1.597 RESID 49 (C): HA 4.858 4.858 4.484 0.374 RESID 49 (C): CA 54.955 54.955 58.723 -3.768 RESID 49 (C): CB 38.445 38.445 25.259 13.186 RESID 49 (C): H 9.247 9.247 9.016 0.231 RESID 50 (I): N 129.010 129.010 129.158 -0.148 RESID 50 (I): HA 4.386 4.386 4.315 0.071 RESID 50 (I): CA 60.421 60.421 62.177 -1.756 RESID 50 (I): CB 38.404 38.404 38.622 -0.218 RESID 50 (I): H 8.787 8.787 7.853 0.934 RESID 51 (C): N 126.108 126.108 127.419 -1.311 RESID 51 (C): HA 5.337 5.337 4.613 0.724 RESID 51 (C): CA 51.818 51.818 58.811 -6.993 RESID 51 (C): CB 35.982 35.982 29.521 6.461 RESID 51 (C): H 8.556 8.556 9.308 -0.752 RESID 52 (D): N 122.342 122.342 119.982 2.360 RESID 52 (D): HA 5.513 5.513 4.986 0.527 RESID 52 (D): CA 52.583 52.583 53.541 -0.958 RESID 52 (D): CB 42.831 42.831 42.495 0.336 RESID 52 (D): H 8.826 8.826 8.481 0.345 RESID 53 (Y): N 125.370 125.370 124.684 0.686 RESID 53 (Y): HA 4.258 4.258 4.573 -0.315 RESID 53 (Y): CA 59.665 59.665 59.010 0.655 RESID 53 (Y): CB 38.783 38.783 39.422 -0.638 RESID 53 (Y): H 9.734 9.734 8.733 1.001 RESID 54 (C): N 120.418 120.418 121.264 -0.846 RESID 54 (C): HA 4.494 4.494 4.515 -0.021 RESID 54 (C): CA 55.143 55.143 59.409 -4.266 RESID 54 (C): CB 44.382 44.382 29.027 15.355 RESID 54 (C): H 9.478 9.478 8.820 0.658 RESID 55 (E): N 121.097 121.097 118.982 2.115 RESID 55 (E): HA 4.312 4.312 3.859 0.453 RESID 55 (E): CA 56.010 56.010 57.216 -1.206 RESID 55 (E): CB 31.014 31.014 29.880 1.134 RESID 55 (E): H 8.423 8.423 8.303 0.120 N HA C CA CB H RESID 3 (K): ----- 0.076 ----- 0.578 -0.065 ----- RESID 4 (C): -2.563 -0.102 ----- -0.062 12.490 0.523 RESID 5 (K): -2.149 0.681 ----- -0.231 -0.683 -0.327 RESID 6 (K): 0.717 0.210 ----- -0.372 1.373 0.233 RESID 7 (V): 3.979 0.046 ----- 1.568 0.130 0.299 RESID 8 (Y): 1.614 -0.261 ----- 0.627 -1.375 1.083 RESID 9 (E): 7.252 -0.183 ----- -0.480 -0.395 0.748 RESID 10 (N): -2.336 -0.408 ----- 1.505 -0.327 0.671 RESID 11 (Y): 0.302 -0.195 ----- 2.239 -2.018 -0.051 RESID 12 (P): ----- -0.083 ----- -0.114 -2.128 ----- RESID 13 (V): 2.287 0.022 ----- 0.878 -0.087 -0.200 RESID 14 (S): 0.282 0.020 ----- -0.520 -0.309 0.110 RESID 15 (K): -0.958 0.194 ----- 0.241 -0.014 -0.093 RESID 16 (C): -0.569 0.362 ----- -4.277 15.009 0.268 RESID 17 (Q): 0.334 0.061 ----- 0.517 0.422 -0.085 RESID 18 (L): -1.737 0.220 ----- 0.569 1.071 -0.148 RESID 19 (R): -1.370 0.291 ----- -0.862 0.357 0.361 RESID 20 (I): 0.273 0.082 ----- 0.083 -0.008 -0.010 RESID 21 (A): -0.229 -0.189 ----- 0.703 0.276 0.268 RESID 22 (N): -5.336 0.122 ----- 0.323 -0.411 -0.240 RESID 23 (Q): 0.658 -0.269 ----- 1.185 0.709 0.289 RESID 24 (C): 0.005 0.034 ----- -3.881 11.932 -0.128 RESID 25 (N): -0.944 -0.390 ----- 1.185 2.495 -0.957 RESID 26 (Y): -1.960 -0.217 ----- 0.213 -0.286 -0.249 RESID 27 (D): -0.321 0.212 ----- ----- -0.592 0.910 RESID 28 (C): 0.837 0.051 ----- -1.669 10.527 0.693 RESID 29 (K): 0.536 0.204 ----- 0.754 0.609 0.053 RESID 30 (L): -0.062 0.286 ----- 0.006 0.122 0.528 RESID 31 (D): 0.739 -0.069 ----- 0.548 -1.394 1.215 RESID 32 (K): -6.515 0.390 ----- -4.290 -0.631 -1.761 RESID 33 (H): -0.932 0.459 ----- 1.004 -2.695 -0.940 RESID 34 (A): 0.984 0.454 ----- -1.708 -0.397 0.556 RESID 35 (R): -1.284 0.034 ----- 0.033 0.725 0.292 RESID 36 (S): -3.921 0.195 ----- -0.270 0.743 0.152 RESID 37 (G): -2.575 ----- ----- 2.122 ----- 0.793 RESID 38 (E): -3.227 -0.155 ----- 0.971 -2.099 -0.514 RESID 39 (C): 3.260 0.652 ----- -0.886 16.390 0.595 RESID 40 (F): 1.787 -0.054 ----- 0.392 0.916 0.341 RESID 41 (Y): 3.128 0.371 ----- -0.770 1.098 -0.200 RESID 42 (D): 1.771 -0.120 ----- -0.333 -1.367 0.193 RESID 43 (E): -0.870 0.074 ----- 0.170 -0.367 0.311 RESID 44 (K): 2.504 0.077 ----- 0.186 -0.317 0.054 RESID 45 (R): -2.831 -0.477 ----- 1.152 -0.958 0.542 RESID 46 (N): 1.058 0.036 ----- 1.219 0.105 0.472 RESID 47 (L): -1.203 0.253 ----- 0.034 1.561 -0.350 RESID 48 (Q): -0.925 0.028 ----- 0.539 -0.909 -0.330 RESID 49 (C): -1.597 0.374 ----- -3.768 13.186 0.231 RESID 50 (I): -0.148 0.071 ----- -1.756 -0.218 0.934 RESID 51 (C): -1.311 0.724 ----- -6.993 6.461 -0.752 RESID 52 (D): 2.360 0.527 ----- -0.958 0.336 0.345 RESID 53 (Y): 0.686 -0.315 ----- 0.655 -0.638 1.001 RESID 54 (C): -0.846 -0.021 ----- -4.266 15.355 0.658 RESID 55 (E): 2.115 0.453 ----- -1.206 1.134 0.120 DATA CS_STAT_INFO N RMS: 2.319 ppm Count: 51 Average Difference: 0.181 +/- 2.335 ppm DATA CS_STAT_INFO HA RMS: 0.338 ppm Count: 55 Average Difference: -0.107 +/- 0.324 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.939 ppm Count: 53 Average Difference: 0.234 +/- 1.943 ppm DATA CS_STAT_INFO CB RMS: 5.147 ppm Count: 53 Average Difference: -1.765 +/- 4.881 ppm DATA CS_STAT_INFO HN RMS: 0.578 ppm Count: 51 Average Difference: -0.167 +/- 0.559 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.251 4.251 4.385 -0.134 RESID 2 (D): CA 59.484 59.484 55.144 4.340 RESID 2 (D): CB 39.412 39.412 40.289 -0.877 RESID 3 (K): HA 4.345 4.345 4.352 -0.007 RESID 3 (K): CA 57.556 57.556 56.398 1.157 RESID 3 (K): CB 32.593 32.593 32.244 0.349 RESID 4 (C): N 117.049 117.049 118.201 -1.152 RESID 4 (C): HA 4.728 4.728 4.883 -0.155 RESID 4 (C): CA 57.415 57.415 57.014 0.401 RESID 4 (C): CB 41.843 41.843 29.628 12.215 RESID 4 (C): H 8.486 8.486 7.986 0.500 RESID 5 (K): N 118.790 118.790 121.038 -2.248 RESID 5 (K): HA 5.571 5.571 4.793 0.778 RESID 5 (K): CA 55.290 55.290 55.787 -0.497 RESID 5 (K): CB 34.606 34.606 34.714 -0.108 RESID 5 (K): H 8.007 8.007 8.244 -0.237 RESID 6 (K): N 121.177 121.177 120.848 0.329 RESID 6 (K): HA 4.785 4.785 4.597 0.188 RESID 6 (K): CA 55.542 55.542 55.857 -0.315 RESID 6 (K): CB 36.902 36.902 35.370 1.532 RESID 6 (K): H 9.014 9.014 8.848 0.166 RESID 7 (V): N 127.629 127.629 124.441 3.188 RESID 7 (V): HA 4.026 4.026 4.004 0.022 RESID 7 (V): CA 63.988 63.988 63.174 0.814 RESID 7 (V): CB 33.107 33.107 32.068 1.039 RESID 7 (V): H 8.837 8.837 8.641 0.196 RESID 8 (Y): N 130.003 130.003 129.070 0.933 RESID 8 (Y): HA 4.459 4.459 4.714 -0.255 RESID 8 (Y): CA 55.720 55.720 55.389 0.331 RESID 8 (Y): CB 36.018 36.018 37.837 -1.819 RESID 8 (Y): H 9.251 9.251 8.245 1.006 RESID 9 (E): N 130.851 130.851 125.002 5.849 RESID 9 (E): HA 4.204 4.204 4.022 0.182 RESID 9 (E): CA 58.517 58.517 58.739 -0.222 RESID 9 (E): CB 29.391 29.391 29.455 -0.064 RESID 9 (E): H 9.072 9.072 8.499 0.573 RESID 10 (N): N 116.120 116.120 118.091 -1.971 RESID 10 (N): HA 4.438 4.438 4.578 -0.140 RESID 10 (N): CA 54.587 54.587 52.564 2.023 RESID 10 (N): CB 37.278 37.278 37.460 -0.182 RESID 10 (N): H 9.301 9.301 7.753 1.548 RESID 11 (Y): N 122.436 122.436 119.974 2.462 RESID 11 (Y): HA 4.194 4.194 4.591 -0.398 RESID 11 (Y): CA 57.612 57.612 55.321 2.291 RESID 11 (Y): CB 39.467 39.467 41.820 -2.353 RESID 11 (Y): H 7.550 7.550 7.448 0.102 RESID 12 (P): HA 4.447 4.447 4.571 -0.124 RESID 12 (P): CA 62.498 62.498 62.581 -0.083 RESID 12 (P): CB 30.591 30.591 32.893 -2.302 RESID 13 (V): N 124.506 124.506 120.777 3.729 RESID 13 (V): HA 3.836 3.836 3.729 0.107 RESID 13 (V): CA 65.761 65.761 64.729 1.032 RESID 13 (V): CB 31.580 31.580 31.722 -0.142 RESID 13 (V): H 8.169 8.169 8.412 -0.243 RESID 14 (S): N 116.625 116.625 116.443 0.182 RESID 14 (S): HA 4.206 4.206 4.212 -0.006 RESID 14 (S): CA 61.194 61.194 61.703 -0.508 RESID 14 (S): CB 62.041 62.041 62.526 -0.485 RESID 14 (S): H 8.396 8.396 8.210 0.186 RESID 15 (K): N 120.843 120.843 122.110 -1.267 RESID 15 (K): HA 4.200 4.200 4.001 0.199 RESID 15 (K): CA 59.623 59.623 59.272 0.351 RESID 15 (K): CB 32.186 32.186 32.031 0.155 RESID 15 (K): H 7.791 7.791 7.641 0.150 RESID 16 (C): N 115.949 115.949 115.510 0.439 RESID 16 (C): HA 4.893 4.893 4.565 0.328 RESID 16 (C): CA 56.570 56.570 60.800 -4.230 RESID 16 (C): CB 41.437 41.437 26.460 14.977 RESID 16 (C): H 7.870 7.870 7.508 0.362 RESID 17 (Q): N 117.241 117.241 117.163 0.078 RESID 17 (Q): HA 4.274 4.274 4.241 0.033 RESID 17 (Q): CA 56.937 56.937 56.139 0.798 RESID 17 (Q): CB 29.187 29.187 28.917 0.270 RESID 17 (Q): H 7.560 7.560 7.636 -0.076 RESID 18 (L): N 120.537 120.537 122.560 -2.023 RESID 18 (L): HA 4.440 4.440 4.162 0.278 RESID 18 (L): CA 55.448 55.448 55.315 0.134 RESID 18 (L): CB 41.837 41.837 40.987 0.850 RESID 18 (L): H 7.369 7.369 7.434 -0.065 RESID 19 (R): N 121.697 121.697 122.607 -0.910 RESID 19 (R): HA 4.299 4.299 4.027 0.272 RESID 19 (R): CA 57.836 57.836 58.285 -0.449 RESID 19 (R): CB 30.392 30.392 30.180 0.212 RESID 19 (R): H 8.447 8.447 7.948 0.499 RESID 20 (I): N 116.439 116.439 116.684 -0.245 RESID 20 (I): HA 4.134 4.134 4.055 0.079 RESID 20 (I): CA 62.497 62.497 62.445 0.052 RESID 20 (I): CB 38.164 38.164 38.204 -0.040 RESID 20 (I): H 7.758 7.758 7.781 -0.023 RESID 21 (A): N 122.642 122.642 122.937 -0.295 RESID 21 (A): HA 4.382 4.382 4.596 -0.214 RESID 21 (A): CA 52.395 52.395 51.560 0.835 RESID 21 (A): CB 20.098 20.098 19.775 0.323 RESID 21 (A): H 7.727 7.727 7.217 0.510 RESID 22 (N): N 116.616 116.616 121.444 -4.828 RESID 22 (N): HA 4.791 4.791 4.945 -0.154 RESID 22 (N): CA 52.877 52.877 52.339 0.538 RESID 22 (N): CB 37.554 37.554 37.993 -0.439 RESID 22 (N): H 8.307 8.307 8.563 -0.256 RESID 23 (Q): N 124.357 124.357 123.551 0.806 RESID 23 (Q): HA 4.018 4.018 4.368 -0.350 RESID 23 (Q): CA 58.648 58.648 57.781 0.867 RESID 23 (Q): CB 29.399 29.399 28.375 1.024 RESID 23 (Q): H 8.542 8.542 8.269 0.273 RESID 24 (C): N 118.909 118.909 119.660 -0.751 RESID 24 (C): HA 4.284 4.284 4.105 0.179 RESID 24 (C): CA 58.406 58.406 62.843 -4.438 RESID 24 (C): CB 38.776 38.776 26.762 12.014 RESID 24 (C): H 8.352 8.352 8.494 -0.142 RESID 25 (N): N 118.182 118.182 118.492 -0.310 RESID 25 (N): HA 3.888 3.888 4.441 -0.553 RESID 25 (N): CA 57.672 57.672 56.394 1.278 RESID 25 (N): CB 39.773 39.773 37.479 2.294 RESID 25 (N): H 7.504 7.504 8.392 -0.888 RESID 26 (Y): N 117.354 117.354 119.832 -2.478 RESID 26 (Y): HA 3.965 3.965 4.221 -0.256 RESID 26 (Y): CA 62.162 62.162 60.424 1.738 RESID 26 (Y): CB 38.630 38.630 38.647 -0.017 RESID 26 (Y): H 7.322 7.322 7.568 -0.246 RESID 27 (D): N 119.874 119.874 120.267 -0.393 RESID 27 (D): HA 4.655 4.655 4.319 0.336 RESID 27 (D): CB 40.590 40.590 40.699 -0.109 RESID 27 (D): H 9.218 9.218 8.330 0.888 RESID 28 (C): N 119.782 119.782 118.993 0.789 RESID 28 (C): HA 4.168 4.168 3.907 0.261 RESID 28 (C): CA 60.914 60.914 62.652 -1.738 RESID 28 (C): CB 36.945 36.945 26.255 10.690 RESID 28 (C): H 9.171 9.171 8.412 0.759 RESID 29 (K): N 119.663 119.663 118.802 0.861 RESID 29 (K): HA 4.137 4.137 3.908 0.229 RESID 29 (K): CA 59.781 59.781 59.166 0.615 RESID 29 (K): CB 32.413 32.413 31.842 0.571 RESID 29 (K): H 7.546 7.546 7.443 0.103 RESID 30 (L): N 119.987 119.987 119.434 0.553 RESID 30 (L): HA 4.111 4.111 3.999 0.112 RESID 30 (L): CA 57.672 57.672 58.340 -0.668 RESID 30 (L): CB 42.379 42.379 42.155 0.224 RESID 30 (L): H 8.226 8.226 7.735 0.491 RESID 31 (D): N 116.853 116.853 116.295 0.558 RESID 31 (D): HA 4.546 4.546 4.640 -0.094 RESID 31 (D): CA 56.266 56.266 55.605 0.661 RESID 31 (D): CB 40.478 40.478 41.810 -1.333 RESID 31 (D): H 9.019 9.019 7.783 1.236 RESID 32 (K): N 112.075 112.075 118.795 -6.720 RESID 32 (K): HA 4.549 4.549 4.134 0.415 RESID 32 (K): CA 53.465 53.465 57.582 -4.117 RESID 32 (K): CB 31.865 31.865 32.464 -0.599 RESID 32 (K): H 6.639 6.639 8.242 -1.603 RESID 33 (H): N 112.955 112.955 113.726 -0.771 RESID 33 (H): HA 4.623 4.623 4.222 0.401 RESID 33 (H): CA 56.486 56.486 56.334 0.152 RESID 33 (H): CB 25.694 25.694 27.790 -2.096 RESID 33 (H): H 7.065 7.065 7.994 -0.929 RESID 34 (A): N 120.177 120.177 118.860 1.317 RESID 34 (A): HA 4.149 4.149 3.656 0.493 RESID 34 (A): CA 50.779 50.779 52.395 -1.616 RESID 34 (A): CB 19.118 19.118 19.562 -0.444 RESID 34 (A): H 7.716 7.716 7.077 0.639 RESID 35 (R): N 116.636 116.636 117.736 -1.100 RESID 35 (R): HA 4.206 4.206 4.079 0.127 RESID 35 (R): CA 58.076 58.076 58.567 -0.491 RESID 35 (R): CB 30.717 30.717 30.391 0.326 RESID 35 (R): H 8.295 8.295 8.140 0.155 RESID 36 (S): N 109.273 109.273 111.747 -2.474 RESID 36 (S): HA 4.646 4.646 4.366 0.280 RESID 36 (S): CA 57.703 57.703 58.312 -0.609 RESID 36 (S): CB 65.425 65.425 65.575 -0.150 RESID 36 (S): H 8.026 8.026 8.253 -0.227 RESID 37 (G): N 107.305 107.305 111.289 -3.984 RESID 37 (G): CA 47.152 47.152 44.880 2.272 RESID 37 (G): H 8.679 8.679 7.729 0.950 RESID 38 (E): N 119.065 119.065 121.268 -2.203 RESID 38 (E): HA 4.402 4.402 4.779 -0.377 RESID 38 (E): CA 55.773 55.773 55.296 0.477 RESID 38 (E): CB 32.822 32.822 35.123 -2.301 RESID 38 (E): H 8.351 8.351 8.728 -0.377 RESID 39 (C): N 121.636 121.636 118.564 3.072 RESID 39 (C): HA 5.987 5.987 5.427 0.560 RESID 39 (C): CA 56.728 56.728 57.726 -0.998 RESID 39 (C): CB 45.019 45.019 28.866 16.153 RESID 39 (C): H 8.839 8.839 8.244 0.595 RESID 40 (F): N 121.987 121.987 120.128 1.859 RESID 40 (F): HA 4.770 4.770 4.832 -0.062 RESID 40 (F): CA 56.969 56.969 56.507 0.462 RESID 40 (F): CB 43.760 43.760 42.874 0.886 RESID 40 (F): H 9.214 9.214 8.883 0.331 RESID 41 (Y): N 121.905 121.905 118.598 3.307 RESID 41 (Y): HA 4.960 4.960 4.616 0.344 RESID 41 (Y): CA 58.532 58.532 59.162 -0.630 RESID 41 (Y): CB 40.302 40.302 39.287 1.015 RESID 41 (Y): H 8.557 8.557 8.723 -0.166 RESID 42 (D): N 123.133 123.133 121.305 1.828 RESID 42 (D): HA 4.753 4.753 4.868 -0.115 RESID 42 (D): CA 52.426 52.426 52.978 -0.552 RESID 42 (D): CB 41.620 41.620 42.968 -1.348 RESID 42 (D): H 8.603 8.603 8.295 0.308 RESID 43 (E): N 118.012 118.012 119.790 -1.778 RESID 43 (E): HA 4.209 4.209 4.173 0.036 RESID 43 (E): CA 58.865 58.865 58.611 0.254 RESID 43 (E): CB 29.237 29.237 29.636 -0.399 RESID 43 (E): H 9.081 9.081 8.749 0.332 RESID 44 (K): N 120.047 120.047 117.598 2.449 RESID 44 (K): HA 4.444 4.444 4.424 0.020 RESID 44 (K): CA 55.661 55.661 55.546 0.115 RESID 44 (K): CB 32.039 32.039 32.623 -0.584 RESID 44 (K): H 8.162 8.162 7.910 0.252 RESID 45 (R): N 113.453 113.453 116.562 -3.109 RESID 45 (R): HA 3.663 3.663 4.123 -0.460 RESID 45 (R): CA 57.736 57.736 56.732 1.004 RESID 45 (R): CB 26.390 26.390 27.599 -1.209 RESID 45 (R): H 8.335 8.335 7.761 0.574 RESID 46 (N): N 118.207 118.207 117.269 0.938 RESID 46 (N): HA 4.982 4.982 4.947 0.035 RESID 46 (N): CA 53.066 53.066 51.914 1.152 RESID 46 (N): CB 39.293 39.293 39.025 0.268 RESID 46 (N): H 8.745 8.745 8.283 0.462 RESID 47 (L): N 125.815 125.815 126.819 -1.004 RESID 47 (L): HA 4.279 4.279 4.018 0.262 RESID 47 (L): CA 55.290 55.290 54.980 0.310 RESID 47 (L): CB 43.306 43.306 41.760 1.546 RESID 47 (L): H 8.509 8.509 8.762 -0.253 RESID 48 (Q): N 120.834 120.834 122.443 -1.609 RESID 48 (Q): HA 4.736 4.736 4.704 0.032 RESID 48 (Q): CA 54.105 54.105 53.952 0.153 RESID 48 (Q): CB 32.866 32.866 33.871 -1.005 RESID 48 (Q): H 8.589 8.589 9.026 -0.437 RESID 49 (C): N 121.829 121.829 122.810 -0.981 RESID 49 (C): HA 4.858 4.858 4.675 0.183 RESID 49 (C): CA 54.955 54.955 58.303 -3.348 RESID 49 (C): CB 38.445 38.445 25.591 12.854 RESID 49 (C): H 9.247 9.247 8.947 0.300 RESID 50 (I): N 129.010 129.010 130.285 -1.275 RESID 50 (I): HA 4.386 4.386 4.424 -0.038 RESID 50 (I): CA 60.421 60.421 62.079 -1.658 RESID 50 (I): CB 38.404 38.404 38.819 -0.415 RESID 50 (I): H 8.787 8.787 7.972 0.815 RESID 51 (C): N 126.108 126.108 127.318 -1.210 RESID 51 (C): HA 5.337 5.337 4.637 0.700 RESID 51 (C): CA 51.818 51.818 58.626 -6.808 RESID 51 (C): CB 35.982 35.982 29.483 6.499 RESID 51 (C): H 8.556 8.556 9.317 -0.761 RESID 52 (D): N 122.342 122.342 120.296 2.046 RESID 52 (D): HA 5.513 5.513 4.815 0.698 RESID 52 (D): CA 52.583 52.583 53.917 -1.335 RESID 52 (D): CB 42.831 42.831 42.882 -0.051 RESID 52 (D): H 8.826 8.826 8.501 0.325 RESID 53 (Y): N 125.370 125.370 124.868 0.502 RESID 53 (Y): HA 4.258 4.258 4.606 -0.348 RESID 53 (Y): CA 59.665 59.665 59.033 0.632 RESID 53 (Y): CB 38.783 38.783 39.777 -0.994 RESID 53 (Y): H 9.734 9.734 8.747 0.987 RESID 54 (C): N 120.418 120.418 122.661 -2.243 RESID 54 (C): HA 4.494 4.494 4.595 -0.101 RESID 54 (C): CA 55.143 55.143 59.143 -4.000 RESID 54 (C): CB 44.382 44.382 29.213 15.168 RESID 54 (C): H 9.478 9.478 8.856 0.622 RESID 55 (E): N 121.097 121.097 118.877 2.220 RESID 55 (E): HA 4.312 4.312 4.110 0.202 RESID 55 (E): CA 56.010 56.010 57.386 -1.376 RESID 55 (E): CB 31.014 31.014 29.991 1.023 RESID 55 (E): H 8.423 8.423 8.433 -0.010 N HA C CA CB H RESID 3 (K): ----- -0.007 ----- 1.157 0.349 ----- RESID 4 (C): -1.152 -0.155 ----- 0.401 12.215 0.500 RESID 5 (K): -2.248 0.778 ----- -0.497 -0.108 -0.237 RESID 6 (K): 0.329 0.188 ----- -0.315 1.532 0.166 RESID 7 (V): 3.188 0.022 ----- 0.814 1.039 0.196 RESID 8 (Y): 0.933 -0.255 ----- 0.331 -1.819 1.006 RESID 9 (E): 5.849 0.182 ----- -0.222 -0.064 0.573 RESID 10 (N): -1.971 -0.140 ----- 2.023 -0.182 1.548 RESID 11 (Y): 2.462 -0.398 ----- 2.291 -2.353 0.102 RESID 12 (P): ----- -0.124 ----- -0.083 -2.302 ----- RESID 13 (V): 3.729 0.107 ----- 1.032 -0.142 -0.243 RESID 14 (S): 0.182 -0.006 ----- -0.508 -0.485 0.186 RESID 15 (K): -1.267 0.199 ----- 0.351 0.155 0.150 RESID 16 (C): 0.439 0.328 ----- -4.230 14.977 0.362 RESID 17 (Q): 0.078 0.033 ----- 0.798 0.270 -0.076 RESID 18 (L): -2.023 0.278 ----- 0.134 0.850 -0.065 RESID 19 (R): -0.910 0.272 ----- -0.449 0.212 0.499 RESID 20 (I): -0.245 0.079 ----- 0.052 -0.040 -0.023 RESID 21 (A): -0.295 -0.214 ----- 0.835 0.323 0.510 RESID 22 (N): -4.828 -0.154 ----- 0.538 -0.439 -0.256 RESID 23 (Q): 0.806 -0.350 ----- 0.867 1.024 0.273 RESID 24 (C): -0.751 0.179 ----- -4.438 12.014 -0.142 RESID 25 (N): -0.310 -0.553 ----- 1.278 2.294 -0.888 RESID 26 (Y): -2.478 -0.256 ----- 1.738 -0.017 -0.246 RESID 27 (D): -0.393 0.336 ----- ----- -0.109 0.888 RESID 28 (C): 0.789 0.261 ----- -1.738 10.690 0.759 RESID 29 (K): 0.861 0.229 ----- 0.615 0.571 0.103 RESID 30 (L): 0.553 0.112 ----- -0.668 0.224 0.491 RESID 31 (D): 0.558 -0.094 ----- 0.661 -1.333 1.236 RESID 32 (K): -6.720 0.415 ----- -4.117 -0.599 -1.603 RESID 33 (H): -0.771 0.401 ----- 0.152 -2.096 -0.929 RESID 34 (A): 1.317 0.493 ----- -1.616 -0.444 0.639 RESID 35 (R): -1.100 0.127 ----- -0.491 0.326 0.155 RESID 36 (S): -2.474 0.280 ----- -0.609 -0.150 -0.227 RESID 37 (G): -3.984 ----- ----- 2.272 ----- 0.950 RESID 38 (E): -2.203 -0.377 ----- 0.477 -2.301 -0.377 RESID 39 (C): 3.072 0.560 ----- -0.998 16.153 0.595 RESID 40 (F): 1.859 -0.062 ----- 0.462 0.886 0.331 RESID 41 (Y): 3.307 0.344 ----- -0.630 1.015 -0.166 RESID 42 (D): 1.828 -0.115 ----- -0.552 -1.348 0.308 RESID 43 (E): -1.778 0.036 ----- 0.254 -0.399 0.332 RESID 44 (K): 2.449 0.020 ----- 0.115 -0.584 0.252 RESID 45 (R): -3.109 -0.460 ----- 1.004 -1.209 0.574 RESID 46 (N): 0.938 0.035 ----- 1.152 0.268 0.462 RESID 47 (L): -1.004 0.262 ----- 0.310 1.546 -0.253 RESID 48 (Q): -1.609 0.032 ----- 0.153 -1.005 -0.437 RESID 49 (C): -0.981 0.183 ----- -3.348 12.854 0.300 RESID 50 (I): -1.275 -0.038 ----- -1.658 -0.415 0.815 RESID 51 (C): -1.210 0.700 ----- -6.808 6.499 -0.761 RESID 52 (D): 2.046 0.698 ----- -1.335 -0.051 0.325 RESID 53 (Y): 0.502 -0.348 ----- 0.632 -0.994 0.987 RESID 54 (C): -2.243 -0.101 ----- -4.000 15.168 0.622 RESID 55 (E): 2.220 0.202 ----- -1.376 1.023 -0.010 DATA CS_STAT_INFO N RMS: 2.257 ppm Count: 51 Average Difference: 0.177 +/- 2.273 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 55 Average Difference: -0.101 +/- 0.328 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.903 ppm Count: 53 Average Difference: 0.254 +/- 1.904 ppm DATA CS_STAT_INFO CB RMS: 5.104 ppm Count: 53 Average Difference: -1.747 +/- 4.841 ppm DATA CS_STAT_INFO HN RMS: 0.600 ppm Count: 51 Average Difference: -0.201 +/- 0.571 ppm