For BMRB entry 18909: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 552 (T): N 120.945 120.945 119.324 1.621 RESID 552 (T): HA 4.505 4.505 4.533 -0.028 RESID 552 (T): CA 59.439 59.439 59.711 -0.272 RESID 552 (T): CB 69.599 69.599 69.061 0.537 RESID 552 (T): H 8.265 8.265 7.606 0.659 RESID 553 (P): HA 4.485 4.485 4.231 0.254 RESID 553 (P): C 176.938 176.938 175.947 0.991 RESID 553 (P): CA 63.114 63.114 61.944 1.170 RESID 553 (P): CB 32.184 32.184 32.405 -0.221 RESID 554 (W): N 124.095 124.095 119.573 4.522 RESID 554 (W): HA 4.341 4.341 4.387 -0.046 RESID 554 (W): C 178.191 178.191 176.350 1.841 RESID 554 (W): CA 58.484 58.484 57.637 0.847 RESID 554 (W): CB 28.356 28.356 28.350 0.006 RESID 554 (W): H 8.989 8.989 8.329 0.660 RESID 555 (T): N 115.804 115.804 116.508 -0.704 RESID 555 (T): HA 4.653 4.653 4.461 0.192 RESID 555 (T): C 176.011 176.011 175.710 0.301 RESID 555 (T): CA 60.145 60.145 61.219 -1.074 RESID 555 (T): CB 71.749 71.749 70.058 1.690 RESID 555 (T): H 8.800 8.800 7.930 0.870 RESID 556 (T): N 116.791 116.791 116.217 0.574 RESID 556 (T): HA 3.934 3.934 3.968 -0.034 RESID 556 (T): C 176.992 176.992 176.333 0.659 RESID 556 (T): CA 66.329 66.329 66.921 -0.592 RESID 556 (T): CB 68.616 68.616 68.442 0.174 RESID 556 (T): H 8.866 8.866 8.569 0.297 RESID 557 (E): N 121.303 121.303 120.639 0.664 RESID 557 (E): HA 4.006 4.006 4.170 -0.164 RESID 557 (E): C 179.310 179.310 178.782 0.528 RESID 557 (E): CA 60.226 60.226 59.449 0.777 RESID 557 (E): CB 29.155 29.155 28.602 0.552 RESID 557 (E): H 8.538 8.538 8.779 -0.241 RESID 558 (E): N 119.737 119.737 120.109 -0.372 RESID 558 (E): HA 3.915 3.915 4.121 -0.206 RESID 558 (E): C 178.844 178.844 179.495 -0.651 RESID 558 (E): CA 60.009 60.009 59.566 0.443 RESID 558 (E): CB 31.434 31.434 29.146 2.288 RESID 558 (E): H 7.831 7.831 7.966 -0.135 RESID 559 (Q): N 119.328 119.328 118.346 0.982 RESID 559 (Q): HA 4.117 4.117 4.296 -0.179 RESID 559 (Q): C 178.155 178.155 177.977 0.178 RESID 559 (Q): CA 59.355 59.355 58.180 1.175 RESID 559 (Q): CB 27.985 27.985 28.791 -0.806 RESID 559 (Q): H 8.608 8.608 8.442 0.166 RESID 560 (K): N 119.311 119.311 120.799 -1.488 RESID 560 (K): HA 4.105 4.105 4.145 -0.040 RESID 560 (K): C 179.880 179.880 179.018 0.862 RESID 560 (K): CA 59.737 59.737 59.328 0.409 RESID 560 (K): CB 32.061 32.061 31.874 0.187 RESID 560 (K): H 8.000 8.000 7.759 0.241 RESID 561 (L): N 120.026 120.026 119.967 0.059 RESID 561 (L): HA 4.126 4.126 4.072 0.054 RESID 561 (L): C 180.452 180.452 179.419 1.033 RESID 561 (L): CA 58.320 58.320 57.501 0.819 RESID 561 (L): CB 41.813 41.813 41.632 0.181 RESID 561 (L): H 7.814 7.814 8.123 -0.309 RESID 562 (L): N 122.427 122.427 120.378 2.049 RESID 562 (L): HA 3.996 3.996 4.058 -0.062 RESID 562 (L): C 177.428 177.428 178.390 -0.962 RESID 562 (L): CA 58.429 58.429 58.120 0.309 RESID 562 (L): CB 41.867 41.867 41.615 0.252 RESID 562 (L): H 8.374 8.374 7.525 0.849 RESID 563 (E): N 117.574 117.574 117.868 -0.294 RESID 563 (E): HA 3.839 3.839 3.849 -0.010 RESID 563 (E): C 179.907 179.907 179.444 0.463 RESID 563 (E): CA 60.145 60.145 59.587 0.559 RESID 563 (E): CB 29.405 29.405 29.206 0.200 RESID 563 (E): H 8.541 8.541 8.296 0.245 RESID 564 (Q): N 117.659 117.659 116.656 1.003 RESID 564 (Q): HA 4.003 4.003 4.116 -0.113 RESID 564 (Q): C 178.490 178.490 178.102 0.388 RESID 564 (Q): CA 58.375 58.375 58.257 0.118 RESID 564 (Q): CB 28.507 28.507 28.381 0.126 RESID 564 (Q): H 8.098 8.098 8.075 0.023 RESID 565 (A): N 125.117 125.117 122.840 2.277 RESID 565 (A): HA 4.093 4.093 3.865 0.228 RESID 565 (A): C 178.681 178.681 179.741 -1.060 RESID 565 (A): CA 55.324 55.324 54.469 0.855 RESID 565 (A): CB 19.312 19.312 18.241 1.071 RESID 565 (A): H 8.270 8.270 7.529 0.741 RESID 566 (L): N 117.217 117.217 117.729 -0.512 RESID 566 (L): HA 3.581 3.581 3.747 -0.166 RESID 566 (L): C 178.409 178.409 179.182 -0.773 RESID 566 (L): CA 57.557 57.557 57.123 0.434 RESID 566 (L): CB 42.044 42.044 41.518 0.526 RESID 566 (L): H 8.170 8.170 8.291 -0.121 RESID 567 (K): N 115.429 115.429 117.773 -2.344 RESID 567 (K): HA 3.928 3.928 4.203 -0.275 RESID 567 (K): C 177.809 177.809 177.792 0.017 RESID 567 (K): CA 57.666 57.666 57.982 -0.316 RESID 567 (K): CB 32.714 32.714 32.601 0.113 RESID 567 (K): H 6.960 6.960 7.594 -0.634 RESID 568 (T): N 117.847 117.847 114.470 3.377 RESID 568 (T): HA 3.468 3.468 3.970 -0.502 RESID 568 (T): C 173.447 173.447 174.266 -0.819 RESID 568 (T): CA 65.620 65.620 64.691 0.929 RESID 568 (T): CB 69.080 69.080 68.983 0.097 RESID 568 (T): H 8.024 8.024 7.629 0.395 RESID 569 (Y): N 118.409 118.409 119.667 -1.258 RESID 569 (Y): HA 4.900 4.900 4.884 0.016 RESID 569 (Y): CA 53.800 53.800 53.779 0.021 RESID 569 (Y): CB 37.265 37.265 38.504 -1.239 RESID 569 (Y): H 7.690 7.690 7.414 0.276 RESID 570 (P): HA 4.507 4.507 4.432 0.075 RESID 570 (P): C 177.728 177.728 178.016 -0.288 RESID 570 (P): CA 62.297 62.297 61.608 0.689 RESID 570 (P): CB 33.572 33.572 33.151 0.421 RESID 571 (V): N 120.230 120.230 120.047 0.183 RESID 571 (V): HA 3.467 3.467 3.597 -0.130 RESID 571 (V): CA 65.214 65.214 64.174 1.040 RESID 571 (V): CB 32.035 32.035 31.991 0.044 RESID 571 (V): H 8.601 8.601 8.708 -0.107 RESID 572 (N): HA 4.477 4.477 4.603 -0.126 RESID 572 (N): C 175.194 175.194 175.235 -0.041 RESID 572 (N): CA 54.180 54.180 54.613 -0.433 RESID 572 (N): CB 36.964 36.964 38.350 -1.386 RESID 573 (T): N 119.345 119.345 117.268 2.077 RESID 573 (T): HA 4.255 4.255 4.687 -0.432 RESID 573 (T): CA 62.108 62.108 60.744 1.364 RESID 573 (T): CB 70.852 70.852 69.285 1.567 RESID 573 (T): H 7.721 7.721 7.518 0.203 RESID 574 (P): HA 4.286 4.286 4.397 -0.111 RESID 574 (P): C 176.938 176.938 177.160 -0.222 RESID 574 (P): CA 63.387 63.387 64.628 -1.241 RESID 574 (P): CB 31.720 31.720 32.050 -0.330 RESID 575 (E): N 118.953 118.953 117.853 1.100 RESID 575 (E): HA 4.044 4.044 4.493 -0.449 RESID 575 (E): C 176.475 176.475 177.002 -0.527 RESID 575 (E): CA 56.958 56.958 55.377 1.581 RESID 575 (E): CB 27.321 27.321 28.439 -1.118 RESID 575 (E): H 9.066 9.066 8.518 0.548 RESID 576 (R): N 116.246 116.246 121.543 -5.297 RESID 576 (R): HA 2.953 2.953 3.813 -0.860 RESID 576 (R): C 177.319 177.319 177.271 0.048 RESID 576 (R): CA 60.962 60.962 60.455 0.507 RESID 576 (R): CB 31.107 31.107 30.139 0.968 RESID 576 (R): H 7.048 7.048 7.428 -0.380 RESID 577 (W): N 114.935 114.935 117.777 -2.842 RESID 577 (W): HA 4.066 4.066 4.517 -0.451 RESID 577 (W): C 177.782 177.782 178.440 -0.658 RESID 577 (W): CA 60.690 60.690 59.075 1.615 RESID 577 (W): CB 28.396 28.396 28.841 -0.445 RESID 577 (W): H 8.238 8.238 8.232 0.006 RESID 578 (K): N 122.682 122.682 119.229 3.453 RESID 578 (K): HA 3.976 3.976 4.050 -0.074 RESID 578 (K): C 178.872 178.872 178.798 0.074 RESID 578 (K): CA 59.791 59.791 58.827 0.965 RESID 578 (K): CB 32.714 32.714 31.401 1.313 RESID 578 (K): H 7.686 7.686 8.310 -0.624 RESID 579 (K): N 118.732 118.732 119.585 -0.853 RESID 579 (K): HA 3.601 3.601 4.257 -0.656 RESID 579 (K): C 179.362 179.362 179.152 0.210 RESID 579 (K): CA 58.593 58.593 58.517 0.075 RESID 579 (K): CB 29.569 29.569 31.821 -2.252 RESID 579 (K): H 7.375 7.375 7.315 0.060 RESID 580 (I): N 120.281 120.281 119.440 0.841 RESID 580 (I): HA 3.411 3.411 3.881 -0.470 RESID 580 (I): C 176.747 176.747 177.584 -0.837 RESID 580 (I): CA 65.892 65.892 64.662 1.230 RESID 580 (I): CB 37.617 37.617 37.773 -0.156 RESID 580 (I): H 8.206 8.206 7.912 0.294 RESID 581 (A): N 119.004 119.004 122.778 -3.774 RESID 581 (A): HA 4.209 4.209 4.122 0.087 RESID 581 (A): C 181.487 181.487 178.811 2.676 RESID 581 (A): CA 55.351 55.351 55.029 0.322 RESID 581 (A): CB 17.187 17.187 18.435 -1.248 RESID 581 (A): H 7.944 7.944 7.836 0.108 RESID 582 (E): N 117.557 117.557 117.433 0.124 RESID 582 (E): HA 3.866 3.866 4.152 -0.286 RESID 582 (E): C 177.659 177.659 178.303 -0.644 RESID 582 (E): CA 58.613 58.613 58.171 0.442 RESID 582 (E): CB 29.223 29.223 29.705 -0.482 RESID 582 (E): H 7.722 7.722 7.734 -0.012 RESID 583 (A): N 120.247 120.247 120.981 -0.734 RESID 583 (A): HA 4.330 4.330 4.314 0.016 RESID 583 (A): C 176.311 176.311 177.770 -1.459 RESID 583 (A): CA 52.533 52.533 53.906 -1.373 RESID 583 (A): CB 19.414 19.414 20.282 -0.868 RESID 583 (A): H 7.486 7.486 7.561 -0.075 RESID 584 (V): N 120.230 120.230 118.964 1.266 RESID 584 (V): HA 4.422 4.422 4.647 -0.225 RESID 584 (V): CA 59.330 59.330 57.887 1.443 RESID 584 (V): CB 31.681 31.681 32.418 -0.737 RESID 584 (V): H 7.486 7.486 7.901 -0.415 RESID 585 (P): HA 4.235 4.235 4.805 -0.570 RESID 585 (P): C 178.000 178.000 177.989 0.011 RESID 585 (P): CA 64.095 64.095 62.584 1.511 RESID 585 (P): CB 31.666 31.666 32.908 -1.242 RESID 586 (G): N 111.258 111.258 108.366 2.892 RESID 586 (G): C 174.077 174.077 174.077 0.000 RESID 586 (G): CA 45.218 45.218 45.444 -0.226 RESID 586 (G): H 8.470 8.470 8.611 -0.141 RESID 587 (R): N 118.885 118.885 120.859 -1.974 RESID 587 (R): HA 4.888 4.888 4.724 0.164 RESID 587 (R): C 175.875 175.875 175.564 0.311 RESID 587 (R): CA 52.327 52.327 53.858 -1.531 RESID 587 (R): CB 32.360 32.360 30.848 1.512 RESID 587 (R): H 7.588 7.588 7.627 -0.039 RESID 588 (T): N 111.905 111.905 115.427 -3.522 RESID 588 (T): HA 4.543 4.543 4.542 0.001 RESID 588 (T): C 176.502 176.502 175.874 0.628 RESID 588 (T): CA 60.335 60.335 61.343 -1.008 RESID 588 (T): CB 72.376 72.376 70.127 2.249 RESID 588 (T): H 8.919 8.919 8.195 0.724 RESID 589 (K): N 122.529 122.529 122.143 0.386 RESID 589 (K): HA 3.936 3.936 4.092 -0.156 RESID 589 (K): C 177.945 177.945 178.531 -0.586 RESID 589 (K): CA 61.181 61.181 59.601 1.580 RESID 589 (K): CB 32.197 32.197 31.742 0.455 RESID 589 (K): H 9.076 9.076 8.783 0.293 RESID 590 (K): N 118.443 118.443 117.041 1.402 RESID 590 (K): HA 3.869 3.869 3.930 -0.061 RESID 590 (K): C 178.888 178.888 178.069 0.819 RESID 590 (K): CA 59.819 59.819 59.096 0.723 RESID 590 (K): CB 32.360 32.360 31.782 0.578 RESID 590 (K): H 8.199 8.199 8.195 0.004 RESID 591 (D): N 120.281 120.281 121.466 -1.185 RESID 591 (D): HA 4.341 4.341 4.618 -0.277 RESID 591 (D): C 179.771 179.771 178.656 1.115 RESID 591 (D): CA 57.258 57.258 57.197 0.061 RESID 591 (D): CB 41.758 41.758 40.705 1.053 RESID 591 (D): H 7.806 7.806 7.683 0.123 RESID 592 (C): N 118.153 118.153 118.178 -0.025 RESID 592 (C): HA 4.316 4.316 4.343 -0.027 RESID 592 (C): C 175.773 175.773 177.095 -1.322 RESID 592 (C): CA 64.939 64.939 64.253 0.686 RESID 592 (C): CB 27.048 27.048 27.318 -0.270 RESID 592 (C): H 8.551 8.551 8.059 0.491 RESID 593 (M): N 119.107 119.107 119.594 -0.487 RESID 593 (M): HA 3.011 3.011 3.691 -0.680 RESID 593 (M): C 178.256 178.256 177.959 0.297 RESID 593 (M): CA 59.546 59.546 59.196 0.350 RESID 593 (M): CB 33.099 33.099 32.061 1.038 RESID 593 (M): H 8.226 8.226 8.262 -0.036 RESID 594 (K): N 120.230 120.230 119.639 0.591 RESID 594 (K): HA 3.881 3.881 4.015 -0.134 RESID 594 (K): C 178.396 178.396 178.784 -0.388 RESID 594 (K): CA 59.355 59.355 59.103 0.252 RESID 594 (K): CB 32.520 32.520 32.124 0.396 RESID 594 (K): H 7.947 7.947 7.982 -0.035 RESID 595 (R): N 119.498 119.498 119.683 -0.185 RESID 595 (R): HA 3.863 3.863 3.959 -0.096 RESID 595 (R): C 177.728 177.728 178.487 -0.759 RESID 595 (R): CA 56.958 56.958 58.757 -1.799 RESID 595 (R): CB 29.432 29.432 29.296 0.136 RESID 595 (R): H 7.964 7.964 8.138 -0.174 RESID 596 (Y): N 118.375 118.375 120.514 -2.139 RESID 596 (Y): HA 4.077 4.077 4.156 -0.079 RESID 596 (Y): C 176.072 176.072 177.634 -1.562 RESID 596 (Y): CA 61.219 61.219 60.996 0.223 RESID 596 (Y): CB 39.197 39.197 38.314 0.883 RESID 596 (Y): H 8.161 8.161 7.995 0.166 RESID 597 (K): N 117.932 117.932 118.794 -0.862 RESID 597 (K): HA 3.583 3.583 3.756 -0.173 RESID 597 (K): C 178.941 178.941 178.796 0.145 RESID 597 (K): CA 59.542 59.542 58.942 0.600 RESID 597 (K): CB 32.002 32.002 31.939 0.063 RESID 597 (K): H 7.709 7.709 7.923 -0.214 RESID 598 (E): N 118.153 118.153 119.710 -1.557 RESID 598 (E): HA 3.867 3.867 4.028 -0.161 RESID 598 (E): C 179.389 179.389 179.116 0.273 RESID 598 (E): CA 58.974 58.974 58.960 0.014 RESID 598 (E): CB 29.405 29.405 29.140 0.265 RESID 598 (E): H 7.709 7.709 7.880 -0.171 RESID 599 (L): N 121.286 121.286 119.926 1.360 RESID 599 (L): HA 3.983 3.983 3.924 0.059 RESID 599 (L): C 179.658 179.658 179.020 0.638 RESID 599 (L): CA 57.775 57.775 57.942 -0.167 RESID 599 (L): CB 41.350 41.350 41.490 -0.140 RESID 599 (L): H 8.044 8.044 7.937 0.107 RESID 600 (V): N 119.583 119.583 118.504 1.079 RESID 600 (V): HA 3.486 3.486 3.532 -0.046 RESID 600 (V): C 178.899 178.899 178.529 0.370 RESID 600 (V): CA 66.056 66.056 66.241 -0.185 RESID 600 (V): CB 31.570 31.570 30.550 1.020 RESID 600 (V): H 7.998 7.998 7.526 0.472 RESID 601 (E): N 119.073 119.073 119.269 -0.196 RESID 601 (E): HA 3.935 3.935 3.987 -0.052 RESID 601 (E): C 178.931 178.931 179.432 -0.501 RESID 601 (E): CA 58.647 58.647 59.224 -0.577 RESID 601 (E): CB 29.037 29.037 29.145 -0.108 RESID 601 (E): H 7.795 7.795 7.686 0.109 RESID 602 (M): N 119.771 119.771 117.955 1.816 RESID 602 (M): HA 4.153 4.153 4.147 0.006 RESID 602 (M): C 178.353 178.353 178.661 -0.308 RESID 602 (M): CA 58.484 58.484 59.414 -0.930 RESID 602 (M): CB 32.433 32.433 32.870 -0.437 RESID 602 (M): H 7.910 7.910 8.184 -0.274 RESID 603 (V): N 120.332 120.332 117.179 3.153 RESID 603 (V): HA 3.681 3.681 3.706 -0.025 RESID 603 (V): C 178.203 178.203 177.698 0.505 RESID 603 (V): CA 65.588 65.588 66.380 -0.792 RESID 603 (V): CB 31.765 31.765 30.972 0.793 RESID 603 (V): H 7.792 7.792 7.930 -0.138 RESID 604 (K): N 121.047 121.047 120.396 0.651 RESID 604 (K): HA 3.971 3.971 3.976 -0.005 RESID 604 (K): CA 58.867 58.867 58.880 -0.013 RESID 604 (K): CB 32.743 32.743 31.492 1.251 RESID 604 (K): H 7.855 7.855 8.030 -0.175 RESID 605 (A): HA 4.167 4.167 4.054 0.113 RESID 605 (A): C 179.644 179.644 179.956 -0.312 RESID 605 (A): CA 54.071 54.071 55.111 -1.040 RESID 605 (A): CB 18.386 18.386 18.186 0.200 RESID 606 (K): N 120.077 120.077 118.916 1.161 RESID 606 (K): HA 4.092 4.092 3.951 0.141 RESID 606 (K): C 178.218 178.218 178.750 -0.532 RESID 606 (K): CA 57.993 57.993 59.572 -1.579 RESID 606 (K): CB 32.333 32.333 32.379 -0.046 RESID 606 (K): H 7.967 7.967 8.039 -0.072 RESID 607 (K): N 120.979 120.979 120.182 0.797 RESID 607 (K): HA 4.105 4.105 4.406 -0.301 RESID 607 (K): C 177.864 177.864 179.022 -1.158 RESID 607 (K): CA 57.993 57.993 58.424 -0.431 RESID 607 (K): CB 32.496 32.496 32.020 0.476 RESID 607 (K): H 8.013 8.013 7.722 0.291 RESID 608 (A): N 122.801 122.801 120.903 1.898 RESID 608 (A): HA 4.160 4.160 4.121 0.039 RESID 608 (A): C 179.035 179.035 179.564 -0.529 RESID 608 (A): CA 53.744 53.744 54.960 -1.216 RESID 608 (A): CB 18.440 18.440 18.059 0.381 RESID 608 (A): H 8.034 8.034 8.013 0.021 RESID 609 (A): N 121.524 121.524 120.781 0.743 RESID 609 (A): HA 4.194 4.194 3.981 0.213 RESID 609 (A): C 179.062 179.062 179.956 -0.894 RESID 609 (A): CA 53.635 53.635 54.888 -1.253 RESID 609 (A): CB 18.495 18.495 18.191 0.304 RESID 609 (A): H 7.930 7.930 7.734 0.196 RESID 610 (Q): N 118.289 118.289 117.906 0.383 RESID 610 (Q): HA 4.149 4.149 3.948 0.201 RESID 610 (Q): C 177.230 177.230 178.499 -1.269 RESID 610 (Q): CA 57.040 57.040 59.123 -2.083 RESID 610 (Q): CB 28.928 28.928 28.643 0.284 RESID 610 (Q): H 7.996 7.996 8.432 -0.436 RESID 611 (E): N 120.690 120.690 119.738 0.952 RESID 611 (E): HA 4.098 4.098 4.048 0.050 RESID 611 (E): C 177.237 177.237 179.069 -1.832 RESID 611 (E): CA 57.775 57.775 59.184 -1.409 RESID 611 (E): CB 29.854 29.854 29.434 0.420 RESID 611 (E): H 8.156 8.156 7.827 0.329 RESID 612 (Q): N 119.771 119.771 118.698 1.073 RESID 612 (Q): HA 4.186 4.186 4.149 0.037 RESID 612 (Q): C 176.949 176.949 178.816 -1.867 RESID 612 (Q): CA 56.945 56.945 58.101 -1.156 RESID 612 (Q): CB 28.887 28.887 28.436 0.450 RESID 612 (Q): H 8.041 8.041 7.760 0.281 RESID 613 (V): N 120.724 120.724 120.572 0.152 RESID 613 (V): HA 3.901 3.901 3.645 0.256 RESID 613 (V): C 177.118 177.118 178.319 -1.201 RESID 613 (V): CA 63.714 63.714 66.199 -2.485 RESID 613 (V): CB 32.151 32.151 31.483 0.668 RESID 613 (V): H 7.857 7.857 7.998 -0.141 RESID 614 (L): N 124.095 124.095 121.349 2.746 RESID 614 (L): HA 4.201 4.201 3.998 0.203 RESID 614 (L): C 177.918 177.918 178.557 -0.639 RESID 614 (L): CA 56.032 56.032 57.747 -1.715 RESID 614 (L): CB 42.085 42.085 41.976 0.109 RESID 614 (L): H 8.105 8.105 8.030 0.075 RESID 615 (N): N 118.783 118.783 117.361 1.422 RESID 615 (N): HA 4.548 4.548 4.352 0.196 RESID 615 (N): C 175.745 175.745 177.522 -1.777 RESID 615 (N): CA 54.125 54.125 56.517 -2.392 RESID 615 (N): CB 38.587 38.587 38.377 0.210 RESID 615 (N): H 8.282 8.282 7.972 0.310 RESID 616 (A): N 123.857 123.857 121.789 2.068 RESID 616 (A): HA 4.223 4.223 4.149 0.074 RESID 616 (A): C 178.327 178.327 179.075 -0.748 RESID 616 (A): CA 53.280 53.280 54.850 -1.570 RESID 616 (A): CB 18.876 18.876 18.742 0.134 RESID 616 (A): H 8.098 8.098 8.021 0.077 RESID 617 (S): N 114.101 114.101 112.610 1.491 RESID 617 (S): HA 4.337 4.337 4.331 0.006 RESID 617 (S): C 178.463 178.463 176.096 2.367 RESID 617 (S): CA 58.865 58.865 60.509 -1.644 RESID 617 (S): CB 63.659 63.659 63.695 -0.036 RESID 617 (S): H 8.098 8.098 7.893 0.205 RESID 618 (R): N 122.410 122.410 124.294 -1.884 RESID 618 (R): HA 4.267 4.267 4.249 0.018 RESID 618 (R): C 175.902 175.902 176.014 -0.112 RESID 618 (R): CA 56.195 56.195 56.568 -0.373 RESID 618 (R): CB 30.604 30.604 31.075 -0.471 RESID 618 (R): H 8.012 8.012 7.790 0.222 RESID 619 (A): N 124.555 124.555 121.847 2.708 RESID 619 (A): HA 4.228 4.228 4.655 -0.427 RESID 619 (A): C 177.455 177.455 175.323 2.132 RESID 619 (A): CA 52.491 52.491 51.098 1.393 RESID 619 (A): CB 19.203 19.203 21.301 -2.098 RESID 619 (A): H 8.039 8.039 7.799 0.240 RESID 620 (K): N 121.286 121.286 121.655 -0.369 RESID 620 (K): HA 4.233 4.233 4.384 -0.151 RESID 620 (K): C 175.548 175.548 176.232 -0.684 RESID 620 (K): CA 56.304 56.304 55.952 0.352 RESID 620 (K): CB 32.974 32.974 33.347 -0.373 RESID 620 (K): H 8.139 8.139 8.375 -0.236 N HA C CA CB H RESID 553 (P): ----- 0.254 0.991 1.170 -0.221 ----- RESID 554 (W): 4.522 -0.046 1.841 0.847 0.006 0.660 RESID 555 (T): -0.704 0.192 0.301 -1.074 1.690 0.870 RESID 556 (T): 0.574 -0.034 0.659 -0.592 0.174 0.297 RESID 557 (E): 0.664 -0.164 0.528 0.777 0.552 -0.241 RESID 558 (E): -0.372 -0.206 -0.651 0.443 2.288 -0.135 RESID 559 (Q): 0.982 -0.179 0.178 1.175 -0.806 0.166 RESID 560 (K): -1.488 -0.040 0.862 0.409 0.187 0.241 RESID 561 (L): 0.059 0.054 1.033 0.819 0.181 -0.309 RESID 562 (L): 2.049 -0.062 -0.962 0.309 0.252 0.849 RESID 563 (E): -0.294 -0.010 0.463 0.559 0.200 0.245 RESID 564 (Q): 1.003 -0.113 0.388 0.118 0.126 0.023 RESID 565 (A): 2.277 0.228 -1.060 0.855 1.071 0.741 RESID 566 (L): -0.512 -0.166 -0.773 0.434 0.526 -0.121 RESID 567 (K): -2.344 -0.275 0.017 -0.316 0.113 -0.634 RESID 568 (T): 3.377 -0.502 -0.819 0.929 0.097 0.395 RESID 569 (Y): -1.258 0.016 ----- 0.021 -1.239 0.276 RESID 570 (P): ----- 0.075 -0.288 0.689 0.421 ----- RESID 571 (V): 0.183 -0.130 ----- 1.040 0.044 -0.107 RESID 572 (N): ----- -0.126 -0.041 -0.433 -1.386 ----- RESID 573 (T): 2.077 -0.432 ----- 1.364 1.567 0.203 RESID 574 (P): ----- -0.111 -0.222 -1.241 -0.330 ----- RESID 575 (E): 1.100 -0.449 -0.527 1.581 -1.118 0.548 RESID 576 (R): -5.297 -0.860 0.048 0.507 0.968 -0.380 RESID 577 (W): -2.842 -0.451 -0.658 1.615 -0.445 0.006 RESID 578 (K): 3.453 -0.074 0.074 0.965 1.313 -0.624 RESID 579 (K): -0.853 -0.656 0.210 0.075 -2.252 0.060 RESID 580 (I): 0.841 -0.470 -0.837 1.230 -0.156 0.294 RESID 581 (A): -3.774 0.087 2.676 0.322 -1.248 0.108 RESID 582 (E): 0.124 -0.286 -0.644 0.442 -0.482 -0.012 RESID 583 (A): -0.734 0.016 -1.459 -1.373 -0.868 -0.075 RESID 584 (V): 1.266 -0.225 ----- 1.443 -0.737 -0.415 RESID 585 (P): ----- -0.570 0.011 1.511 -1.242 ----- RESID 586 (G): 2.892 ----- 0.000 -0.226 ----- -0.141 RESID 587 (R): -1.974 0.164 0.311 -1.531 1.512 -0.039 RESID 588 (T): -3.522 0.001 0.628 -1.008 2.249 0.724 RESID 589 (K): 0.386 -0.156 -0.586 1.580 0.455 0.293 RESID 590 (K): 1.402 -0.061 0.819 0.723 0.578 0.004 RESID 591 (D): -1.185 -0.277 1.115 0.061 1.053 0.123 RESID 592 (C): -0.025 -0.027 -1.322 0.686 -0.270 0.491 RESID 593 (M): -0.487 -0.680 0.297 0.350 1.038 -0.036 RESID 594 (K): 0.591 -0.134 -0.388 0.252 0.396 -0.035 RESID 595 (R): -0.185 -0.096 -0.759 -1.799 0.136 -0.174 RESID 596 (Y): -2.139 -0.079 -1.562 0.223 0.883 0.166 RESID 597 (K): -0.862 -0.173 0.145 0.600 0.063 -0.214 RESID 598 (E): -1.557 -0.161 0.273 0.014 0.265 -0.171 RESID 599 (L): 1.360 0.059 0.638 -0.167 -0.140 0.107 RESID 600 (V): 1.079 -0.046 0.370 -0.185 1.020 0.472 RESID 601 (E): -0.196 -0.052 -0.501 -0.577 -0.108 0.109 RESID 602 (M): 1.816 0.006 -0.308 -0.930 -0.437 -0.274 RESID 603 (V): 3.153 -0.025 0.505 -0.792 0.793 -0.138 RESID 604 (K): 0.651 -0.005 ----- -0.013 1.251 -0.175 RESID 605 (A): ----- 0.113 -0.312 -1.040 0.200 ----- RESID 606 (K): 1.161 0.141 -0.532 -1.579 -0.046 -0.072 RESID 607 (K): 0.797 -0.301 -1.158 -0.431 0.476 0.291 RESID 608 (A): 1.898 0.039 -0.529 -1.216 0.381 0.021 RESID 609 (A): 0.743 0.213 -0.894 -1.253 0.304 0.196 RESID 610 (Q): 0.383 0.201 -1.269 -2.083 0.284 -0.436 RESID 611 (E): 0.952 0.050 -1.832 -1.409 0.420 0.329 RESID 612 (Q): 1.073 0.037 -1.867 -1.156 0.450 0.281 RESID 613 (V): 0.152 0.256 -1.201 -2.485 0.668 -0.141 RESID 614 (L): 2.746 0.203 -0.639 -1.715 0.109 0.075 RESID 615 (N): 1.422 0.196 -1.777 -2.392 0.210 0.310 RESID 616 (A): 2.068 0.074 -0.748 -1.570 0.134 0.077 RESID 617 (S): 1.491 0.006 2.367 -1.644 -0.036 0.205 RESID 618 (R): -1.884 0.018 -0.112 -0.373 -0.471 0.222 RESID 619 (A): 2.708 -0.427 2.132 1.393 -2.098 0.240 RESID 620 (K): -0.369 -0.151 -0.684 0.352 -0.373 -0.236 DATA CS_STAT_INFO N RMS: 1.856 ppm Count: 63 Average Difference: -0.353 +/- 1.837 ppm DATA CS_STAT_INFO HA RMS: 0.256 ppm Count: 70 Average Difference: 0.093 +/- 0.240 ppm DATA CS_STAT_INFO C RMS: 0.967 ppm Count: 63 Average Difference: 0.128 +/- 0.966 ppm DATA CS_STAT_INFO CA RMS: 1.062 ppm Count: 69 Average Difference: 0.072 +/- 1.067 ppm DATA CS_STAT_INFO CB RMS: 0.874 ppm Count: 68 Average Difference: -0.164 +/- 0.865 ppm DATA CS_STAT_INFO HN RMS: 0.342 ppm Count: 63 Average Difference: -0.096 +/- 0.330 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 552 (T): N 120.945 120.945 117.270 3.675 RESID 552 (T): HA 4.505 4.505 4.340 0.165 RESID 552 (T): CA 59.439 59.439 60.698 -1.259 RESID 552 (T): CB 69.599 69.599 69.518 0.081 RESID 552 (T): H 8.265 8.265 8.306 -0.041 RESID 553 (P): HA 4.485 4.485 4.376 0.109 RESID 553 (P): C 176.938 176.938 177.163 -0.225 RESID 553 (P): CA 63.114 63.114 62.628 0.486 RESID 553 (P): CB 32.184 32.184 32.366 -0.182 RESID 554 (W): N 124.095 124.095 122.355 1.740 RESID 554 (W): HA 4.341 4.341 4.596 -0.255 RESID 554 (W): C 178.191 178.191 177.356 0.835 RESID 554 (W): CA 58.484 58.484 57.144 1.340 RESID 554 (W): CB 28.356 28.356 28.916 -0.560 RESID 554 (W): H 8.989 8.989 8.868 0.121 RESID 555 (T): N 115.804 115.804 117.416 -1.612 RESID 555 (T): HA 4.653 4.653 4.607 0.046 RESID 555 (T): C 176.011 176.011 176.176 -0.165 RESID 555 (T): CA 60.145 60.145 61.228 -1.083 RESID 555 (T): CB 71.749 71.749 70.681 1.068 RESID 555 (T): H 8.800 8.800 8.660 0.140 RESID 556 (T): N 116.791 116.791 115.628 1.163 RESID 556 (T): HA 3.934 3.934 4.131 -0.197 RESID 556 (T): C 176.992 176.992 176.528 0.464 RESID 556 (T): CA 66.329 66.329 66.488 -0.159 RESID 556 (T): CB 68.616 68.616 68.385 0.231 RESID 556 (T): H 8.866 8.866 8.621 0.245 RESID 557 (E): N 121.303 121.303 121.337 -0.034 RESID 557 (E): HA 4.006 4.006 4.215 -0.209 RESID 557 (E): C 179.310 179.310 178.510 0.800 RESID 557 (E): CA 60.226 60.226 59.484 0.742 RESID 557 (E): CB 29.155 29.155 28.402 0.753 RESID 557 (E): H 8.538 8.538 8.938 -0.400 RESID 558 (E): N 119.737 119.737 120.239 -0.502 RESID 558 (E): HA 3.915 3.915 4.140 -0.225 RESID 558 (E): C 178.844 178.844 179.527 -0.683 RESID 558 (E): CA 60.009 60.009 58.915 1.094 RESID 558 (E): CB 31.434 31.434 29.317 2.117 RESID 558 (E): H 7.831 7.831 7.689 0.142 RESID 559 (Q): N 119.328 119.328 118.897 0.431 RESID 559 (Q): HA 4.117 4.117 4.307 -0.190 RESID 559 (Q): C 178.155 178.155 178.421 -0.266 RESID 559 (Q): CA 59.355 59.355 58.776 0.579 RESID 559 (Q): CB 27.985 27.985 28.587 -0.602 RESID 559 (Q): H 8.608 8.608 8.391 0.217 RESID 560 (K): N 119.311 119.311 119.629 -0.318 RESID 560 (K): HA 4.105 4.105 4.325 -0.220 RESID 560 (K): C 179.880 179.880 179.276 0.604 RESID 560 (K): CA 59.737 59.737 59.137 0.600 RESID 560 (K): CB 32.061 32.061 31.835 0.226 RESID 560 (K): H 8.000 8.000 7.720 0.280 RESID 561 (L): N 120.026 120.026 120.647 -0.621 RESID 561 (L): HA 4.126 4.126 4.095 0.031 RESID 561 (L): C 180.452 180.452 179.263 1.189 RESID 561 (L): CA 58.320 58.320 57.627 0.693 RESID 561 (L): CB 41.813 41.813 41.792 0.021 RESID 561 (L): H 7.814 7.814 7.759 0.055 RESID 562 (L): N 122.427 122.427 120.322 2.105 RESID 562 (L): HA 3.996 3.996 4.120 -0.124 RESID 562 (L): C 177.428 177.428 178.496 -1.068 RESID 562 (L): CA 58.429 58.429 58.160 0.269 RESID 562 (L): CB 41.867 41.867 41.886 -0.019 RESID 562 (L): H 8.374 8.374 7.841 0.533 RESID 563 (E): N 117.574 117.574 118.454 -0.880 RESID 563 (E): HA 3.839 3.839 3.846 -0.007 RESID 563 (E): C 179.907 179.907 178.947 0.960 RESID 563 (E): CA 60.145 60.145 59.821 0.324 RESID 563 (E): CB 29.405 29.405 29.500 -0.095 RESID 563 (E): H 8.541 8.541 8.552 -0.011 RESID 564 (Q): N 117.659 117.659 117.757 -0.098 RESID 564 (Q): HA 4.003 4.003 4.006 -0.003 RESID 564 (Q): C 178.490 178.490 178.058 0.432 RESID 564 (Q): CA 58.375 58.375 58.422 -0.047 RESID 564 (Q): CB 28.507 28.507 27.603 0.904 RESID 564 (Q): H 8.098 8.098 8.152 -0.054 RESID 565 (A): N 125.117 125.117 122.005 3.112 RESID 565 (A): HA 4.093 4.093 3.978 0.115 RESID 565 (A): C 178.681 178.681 179.617 -0.936 RESID 565 (A): CA 55.324 55.324 54.495 0.830 RESID 565 (A): CB 19.312 19.312 18.315 0.997 RESID 565 (A): H 8.270 8.270 7.585 0.685 RESID 566 (L): N 117.217 117.217 118.328 -1.111 RESID 566 (L): HA 3.581 3.581 4.010 -0.429 RESID 566 (L): C 178.409 178.409 179.575 -1.166 RESID 566 (L): CA 57.557 57.557 56.965 0.592 RESID 566 (L): CB 42.044 42.044 41.652 0.392 RESID 566 (L): H 8.170 8.170 7.924 0.246 RESID 567 (K): N 115.429 115.429 118.723 -3.294 RESID 567 (K): HA 3.928 3.928 4.153 -0.225 RESID 567 (K): C 177.809 177.809 177.814 -0.005 RESID 567 (K): CA 57.666 57.666 58.848 -1.182 RESID 567 (K): CB 32.714 32.714 32.460 0.254 RESID 567 (K): H 6.960 6.960 8.106 -1.146 RESID 568 (T): N 117.847 117.847 114.033 3.814 RESID 568 (T): HA 3.468 3.468 4.038 -0.570 RESID 568 (T): C 173.447 173.447 174.719 -1.272 RESID 568 (T): CA 65.620 65.620 64.654 0.966 RESID 568 (T): CB 69.080 69.080 69.162 -0.082 RESID 568 (T): H 8.024 8.024 7.507 0.517 RESID 569 (Y): N 118.409 118.409 120.986 -2.577 RESID 569 (Y): HA 4.900 4.900 4.892 0.008 RESID 569 (Y): CA 53.800 53.800 54.188 -0.388 RESID 569 (Y): CB 37.265 37.265 37.728 -0.463 RESID 569 (Y): H 7.690 7.690 7.619 0.071 RESID 570 (P): HA 4.507 4.507 4.451 0.056 RESID 570 (P): C 177.728 177.728 178.198 -0.470 RESID 570 (P): CA 62.297 62.297 61.789 0.508 RESID 570 (P): CB 33.572 33.572 33.016 0.556 RESID 571 (V): N 120.230 120.230 119.319 0.911 RESID 571 (V): HA 3.467 3.467 3.597 -0.130 RESID 571 (V): CA 65.214 65.214 64.364 0.850 RESID 571 (V): CB 32.035 32.035 32.189 -0.154 RESID 571 (V): H 8.601 8.601 8.540 0.061 RESID 572 (N): HA 4.477 4.477 4.623 -0.146 RESID 572 (N): C 175.194 175.194 175.564 -0.370 RESID 572 (N): CA 54.180 54.180 54.511 -0.331 RESID 572 (N): CB 36.964 36.964 38.194 -1.230 RESID 573 (T): N 119.345 119.345 117.802 1.543 RESID 573 (T): HA 4.255 4.255 4.584 -0.329 RESID 573 (T): CA 62.108 62.108 61.202 0.907 RESID 573 (T): CB 70.852 70.852 68.988 1.864 RESID 573 (T): H 7.721 7.721 7.502 0.219 RESID 574 (P): HA 4.286 4.286 4.323 -0.037 RESID 574 (P): C 176.938 176.938 177.306 -0.368 RESID 574 (P): CA 63.387 63.387 64.820 -1.433 RESID 574 (P): CB 31.720 31.720 32.083 -0.363 RESID 575 (E): N 118.953 118.953 117.104 1.849 RESID 575 (E): HA 4.044 4.044 4.510 -0.466 RESID 575 (E): C 176.475 176.475 177.183 -0.708 RESID 575 (E): CA 56.958 56.958 55.021 1.937 RESID 575 (E): CB 27.321 27.321 28.456 -1.135 RESID 575 (E): H 9.066 9.066 8.503 0.563 RESID 576 (R): N 116.246 116.246 121.494 -5.248 RESID 576 (R): HA 2.953 2.953 3.653 -0.700 RESID 576 (R): C 177.319 177.319 177.180 0.139 RESID 576 (R): CA 60.962 60.962 60.565 0.397 RESID 576 (R): CB 31.107 31.107 30.095 1.012 RESID 576 (R): H 7.048 7.048 7.402 -0.354 RESID 577 (W): N 114.935 114.935 116.139 -1.204 RESID 577 (W): HA 4.066 4.066 4.481 -0.415 RESID 577 (W): C 177.782 177.782 178.168 -0.386 RESID 577 (W): CA 60.690 60.690 58.829 1.861 RESID 577 (W): CB 28.396 28.396 28.937 -0.541 RESID 577 (W): H 8.238 8.238 8.078 0.160 RESID 578 (K): N 122.682 122.682 119.712 2.970 RESID 578 (K): HA 3.976 3.976 4.110 -0.134 RESID 578 (K): C 178.872 178.872 178.656 0.216 RESID 578 (K): CA 59.791 59.791 58.910 0.881 RESID 578 (K): CB 32.714 32.714 31.865 0.849 RESID 578 (K): H 7.686 7.686 7.565 0.121 RESID 579 (K): N 118.732 118.732 119.700 -0.968 RESID 579 (K): HA 3.601 3.601 4.347 -0.746 RESID 579 (K): C 179.362 179.362 178.937 0.425 RESID 579 (K): CA 58.593 58.593 58.373 0.220 RESID 579 (K): CB 29.569 29.569 32.152 -2.583 RESID 579 (K): H 7.375 7.375 7.521 -0.146 RESID 580 (I): N 120.281 120.281 120.205 0.076 RESID 580 (I): HA 3.411 3.411 3.815 -0.404 RESID 580 (I): C 176.747 176.747 177.515 -0.768 RESID 580 (I): CA 65.892 65.892 64.930 0.962 RESID 580 (I): CB 37.617 37.617 37.811 -0.194 RESID 580 (I): H 8.206 8.206 7.932 0.274 RESID 581 (A): N 119.004 119.004 122.290 -3.286 RESID 581 (A): HA 4.209 4.209 4.024 0.185 RESID 581 (A): C 181.487 181.487 178.896 2.591 RESID 581 (A): CA 55.351 55.351 55.441 -0.089 RESID 581 (A): CB 17.187 17.187 18.446 -1.259 RESID 581 (A): H 7.944 7.944 7.844 0.100 RESID 582 (E): N 117.557 117.557 117.320 0.237 RESID 582 (E): HA 3.866 3.866 4.154 -0.288 RESID 582 (E): C 177.659 177.659 178.143 -0.484 RESID 582 (E): CA 58.613 58.613 58.249 0.364 RESID 582 (E): CB 29.223 29.223 29.607 -0.384 RESID 582 (E): H 7.722 7.722 7.683 0.039 RESID 583 (A): N 120.247 120.247 119.984 0.263 RESID 583 (A): HA 4.330 4.330 4.325 0.005 RESID 583 (A): C 176.311 176.311 176.941 -0.630 RESID 583 (A): CA 52.533 52.533 53.206 -0.673 RESID 583 (A): CB 19.414 19.414 20.122 -0.708 RESID 583 (A): H 7.486 7.486 7.603 -0.117 RESID 584 (V): N 120.230 120.230 118.473 1.757 RESID 584 (V): HA 4.422 4.422 4.525 -0.103 RESID 584 (V): CA 59.330 59.330 57.918 1.412 RESID 584 (V): CB 31.681 31.681 33.212 -1.531 RESID 584 (V): H 7.486 7.486 7.636 -0.150 RESID 585 (P): HA 4.235 4.235 4.574 -0.339 RESID 585 (P): C 178.000 178.000 178.234 -0.234 RESID 585 (P): CA 64.095 64.095 63.102 0.993 RESID 585 (P): CB 31.666 31.666 31.953 -0.287 RESID 586 (G): N 111.258 111.258 113.421 -2.163 RESID 586 (G): C 174.077 174.077 174.386 -0.309 RESID 586 (G): CA 45.218 45.218 45.100 0.117 RESID 586 (G): H 8.470 8.470 8.629 -0.159 RESID 587 (R): N 118.885 118.885 122.489 -3.604 RESID 587 (R): HA 4.888 4.888 4.300 0.588 RESID 587 (R): C 175.875 175.875 176.252 -0.377 RESID 587 (R): CA 52.327 52.327 55.287 -2.960 RESID 587 (R): CB 32.360 32.360 30.116 2.244 RESID 587 (R): H 7.588 7.588 7.816 -0.228 RESID 588 (T): N 111.905 111.905 115.439 -3.534 RESID 588 (T): HA 4.543 4.543 4.447 0.096 RESID 588 (T): C 176.502 176.502 175.669 0.833 RESID 588 (T): CA 60.335 60.335 61.051 -0.716 RESID 588 (T): CB 72.376 72.376 70.733 1.643 RESID 588 (T): H 8.919 8.919 8.064 0.855 RESID 589 (K): N 122.529 122.529 122.461 0.068 RESID 589 (K): HA 3.936 3.936 4.073 -0.137 RESID 589 (K): C 177.945 177.945 178.487 -0.542 RESID 589 (K): CA 61.181 61.181 59.849 1.332 RESID 589 (K): CB 32.197 32.197 31.888 0.309 RESID 589 (K): H 9.076 9.076 8.755 0.321 RESID 590 (K): N 118.443 118.443 116.752 1.691 RESID 590 (K): HA 3.869 3.869 3.920 -0.051 RESID 590 (K): C 178.888 178.888 178.250 0.638 RESID 590 (K): CA 59.819 59.819 59.103 0.716 RESID 590 (K): CB 32.360 32.360 31.743 0.617 RESID 590 (K): H 8.199 8.199 8.179 0.020 RESID 591 (D): N 120.281 120.281 121.111 -0.830 RESID 591 (D): HA 4.341 4.341 4.483 -0.142 RESID 591 (D): C 179.771 179.771 178.560 1.211 RESID 591 (D): CA 57.258 57.258 57.468 -0.210 RESID 591 (D): CB 41.758 41.758 40.557 1.200 RESID 591 (D): H 7.806 7.806 7.742 0.064 RESID 592 (C): N 118.153 118.153 119.528 -1.375 RESID 592 (C): HA 4.316 4.316 4.266 0.050 RESID 592 (C): C 175.773 175.773 176.502 -0.729 RESID 592 (C): CA 64.939 64.939 63.396 1.543 RESID 592 (C): CB 27.048 27.048 27.430 -0.382 RESID 592 (C): H 8.551 8.551 8.090 0.461 RESID 593 (M): N 119.107 119.107 119.252 -0.145 RESID 593 (M): HA 3.011 3.011 3.632 -0.621 RESID 593 (M): C 178.256 178.256 178.101 0.155 RESID 593 (M): CA 59.546 59.546 59.257 0.289 RESID 593 (M): CB 33.099 33.099 31.857 1.242 RESID 593 (M): H 8.226 8.226 8.171 0.055 RESID 594 (K): N 120.230 120.230 119.755 0.475 RESID 594 (K): HA 3.881 3.881 3.886 -0.005 RESID 594 (K): C 178.396 178.396 178.773 -0.377 RESID 594 (K): CA 59.355 59.355 59.732 -0.377 RESID 594 (K): CB 32.520 32.520 32.273 0.247 RESID 594 (K): H 7.947 7.947 8.109 -0.162 RESID 595 (R): N 119.498 119.498 118.944 0.554 RESID 595 (R): HA 3.863 3.863 3.914 -0.051 RESID 595 (R): C 177.728 177.728 178.400 -0.672 RESID 595 (R): CA 56.958 56.958 58.132 -1.174 RESID 595 (R): CB 29.432 29.432 29.059 0.373 RESID 595 (R): H 7.964 7.964 7.620 0.344 RESID 596 (Y): N 118.375 118.375 120.543 -2.168 RESID 596 (Y): HA 4.077 4.077 4.119 -0.042 RESID 596 (Y): C 176.072 176.072 177.316 -1.244 RESID 596 (Y): CA 61.219 61.219 61.014 0.205 RESID 596 (Y): CB 39.197 39.197 38.448 0.749 RESID 596 (Y): H 8.161 8.161 8.009 0.152 RESID 597 (K): N 117.932 117.932 119.136 -1.204 RESID 597 (K): HA 3.583 3.583 3.641 -0.058 RESID 597 (K): C 178.941 178.941 178.579 0.362 RESID 597 (K): CA 59.542 59.542 59.757 -0.215 RESID 597 (K): CB 32.002 32.002 32.169 -0.167 RESID 597 (K): H 7.709 7.709 8.145 -0.436 RESID 598 (E): N 118.153 118.153 119.282 -1.129 RESID 598 (E): HA 3.867 3.867 3.997 -0.130 RESID 598 (E): C 179.389 179.389 179.131 0.258 RESID 598 (E): CA 58.974 58.974 58.933 0.041 RESID 598 (E): CB 29.405 29.405 29.120 0.284 RESID 598 (E): H 7.709 7.709 7.727 -0.018 RESID 599 (L): N 121.286 121.286 119.600 1.686 RESID 599 (L): HA 3.983 3.983 3.968 0.015 RESID 599 (L): C 179.658 179.658 179.360 0.298 RESID 599 (L): CA 57.775 57.775 57.936 -0.161 RESID 599 (L): CB 41.350 41.350 41.541 -0.191 RESID 599 (L): H 8.044 8.044 8.121 -0.077 RESID 600 (V): N 119.583 119.583 118.744 0.839 RESID 600 (V): HA 3.486 3.486 3.550 -0.064 RESID 600 (V): C 178.899 178.899 178.252 0.647 RESID 600 (V): CA 66.056 66.056 66.895 -0.839 RESID 600 (V): CB 31.570 31.570 31.171 0.399 RESID 600 (V): H 7.998 7.998 7.837 0.161 RESID 601 (E): N 119.073 119.073 119.610 -0.537 RESID 601 (E): HA 3.935 3.935 4.080 -0.145 RESID 601 (E): C 178.931 178.931 179.384 -0.453 RESID 601 (E): CA 58.647 58.647 58.885 -0.238 RESID 601 (E): CB 29.037 29.037 29.149 -0.112 RESID 601 (E): H 7.795 7.795 8.061 -0.266 RESID 602 (M): N 119.771 119.771 118.403 1.368 RESID 602 (M): HA 4.153 4.153 4.193 -0.040 RESID 602 (M): C 178.353 178.353 178.570 -0.217 RESID 602 (M): CA 58.484 58.484 59.504 -1.020 RESID 602 (M): CB 32.433 32.433 32.913 -0.480 RESID 602 (M): H 7.910 7.910 8.316 -0.406 RESID 603 (V): N 120.332 120.332 117.382 2.950 RESID 603 (V): HA 3.681 3.681 3.723 -0.042 RESID 603 (V): C 178.203 178.203 177.463 0.740 RESID 603 (V): CA 65.588 65.588 66.182 -0.594 RESID 603 (V): CB 31.765 31.765 30.926 0.839 RESID 603 (V): H 7.792 7.792 7.727 0.065 RESID 604 (K): N 121.047 121.047 120.729 0.318 RESID 604 (K): HA 3.971 3.971 3.918 0.053 RESID 604 (K): CA 58.867 58.867 59.827 -0.960 RESID 604 (K): CB 32.743 32.743 31.982 0.761 RESID 604 (K): H 7.855 7.855 8.057 -0.202 RESID 605 (A): HA 4.167 4.167 4.060 0.107 RESID 605 (A): C 179.644 179.644 179.946 -0.302 RESID 605 (A): CA 54.071 54.071 55.130 -1.060 RESID 605 (A): CB 18.386 18.386 18.234 0.152 RESID 606 (K): N 120.077 120.077 117.556 2.521 RESID 606 (K): HA 4.092 4.092 4.088 0.004 RESID 606 (K): C 178.218 178.218 178.966 -0.748 RESID 606 (K): CA 57.993 57.993 59.250 -1.257 RESID 606 (K): CB 32.333 32.333 32.482 -0.149 RESID 606 (K): H 7.967 7.967 7.712 0.255 RESID 607 (K): N 120.979 120.979 120.076 0.903 RESID 607 (K): HA 4.105 4.105 4.166 -0.061 RESID 607 (K): C 177.864 177.864 178.756 -0.892 RESID 607 (K): CA 57.993 57.993 58.745 -0.752 RESID 607 (K): CB 32.496 32.496 32.478 0.018 RESID 607 (K): H 8.013 8.013 7.935 0.078 RESID 608 (A): N 122.801 122.801 120.777 2.024 RESID 608 (A): HA 4.160 4.160 4.175 -0.015 RESID 608 (A): C 179.035 179.035 179.379 -0.344 RESID 608 (A): CA 53.744 53.744 54.898 -1.154 RESID 608 (A): CB 18.440 18.440 18.148 0.292 RESID 608 (A): H 8.034 8.034 8.185 -0.151 RESID 609 (A): N 121.524 121.524 121.000 0.524 RESID 609 (A): HA 4.194 4.194 3.988 0.206 RESID 609 (A): C 179.062 179.062 179.665 -0.603 RESID 609 (A): CA 53.635 53.635 54.918 -1.283 RESID 609 (A): CB 18.495 18.495 18.151 0.344 RESID 609 (A): H 7.930 7.930 7.658 0.272 RESID 610 (Q): N 118.289 118.289 118.432 -0.143 RESID 610 (Q): HA 4.149 4.149 4.021 0.128 RESID 610 (Q): C 177.230 177.230 178.075 -0.845 RESID 610 (Q): CA 57.040 57.040 58.852 -1.812 RESID 610 (Q): CB 28.928 28.928 28.766 0.162 RESID 610 (Q): H 7.996 7.996 8.133 -0.137 RESID 611 (E): N 120.690 120.690 120.006 0.684 RESID 611 (E): HA 4.098 4.098 3.964 0.134 RESID 611 (E): C 177.237 177.237 178.880 -1.643 RESID 611 (E): CA 57.775 57.775 59.565 -1.790 RESID 611 (E): CB 29.854 29.854 29.330 0.524 RESID 611 (E): H 8.156 8.156 7.953 0.203 RESID 612 (Q): N 119.771 119.771 117.873 1.898 RESID 612 (Q): HA 4.186 4.186 4.129 0.057 RESID 612 (Q): C 176.949 176.949 178.597 -1.648 RESID 612 (Q): CA 56.945 56.945 58.609 -1.664 RESID 612 (Q): CB 28.887 28.887 28.468 0.419 RESID 612 (Q): H 8.041 8.041 7.917 0.124 RESID 613 (V): N 120.724 120.724 121.093 -0.369 RESID 613 (V): HA 3.901 3.901 3.673 0.228 RESID 613 (V): C 177.118 177.118 178.186 -1.068 RESID 613 (V): CA 63.714 63.714 65.847 -2.134 RESID 613 (V): CB 32.151 32.151 31.579 0.572 RESID 613 (V): H 7.857 7.857 7.378 0.479 RESID 614 (L): N 124.095 124.095 120.661 3.434 RESID 614 (L): HA 4.201 4.201 3.861 0.340 RESID 614 (L): C 177.918 177.918 178.912 -0.994 RESID 614 (L): CA 56.032 56.032 58.157 -2.125 RESID 614 (L): CB 42.085 42.085 41.382 0.703 RESID 614 (L): H 8.105 8.105 8.300 -0.195 RESID 615 (N): N 118.783 118.783 117.472 1.311 RESID 615 (N): HA 4.548 4.548 4.419 0.129 RESID 615 (N): C 175.745 175.745 177.537 -1.792 RESID 615 (N): CA 54.125 54.125 56.111 -1.986 RESID 615 (N): CB 38.587 38.587 38.270 0.317 RESID 615 (N): H 8.282 8.282 8.099 0.183 RESID 616 (A): N 123.857 123.857 121.267 2.590 RESID 616 (A): HA 4.223 4.223 4.160 0.063 RESID 616 (A): C 178.327 178.327 178.874 -0.547 RESID 616 (A): CA 53.280 53.280 54.576 -1.296 RESID 616 (A): CB 18.876 18.876 18.449 0.427 RESID 616 (A): H 8.098 8.098 7.719 0.379 RESID 617 (S): N 114.101 114.101 112.668 1.433 RESID 617 (S): HA 4.337 4.337 4.289 0.048 RESID 617 (S): C 178.463 178.463 176.310 2.153 RESID 617 (S): CA 58.865 58.865 60.422 -1.557 RESID 617 (S): CB 63.659 63.659 63.374 0.285 RESID 617 (S): H 8.098 8.098 7.756 0.342 RESID 618 (R): N 122.410 122.410 118.792 3.618 RESID 618 (R): HA 4.267 4.267 4.298 -0.031 RESID 618 (R): C 175.902 175.902 176.555 -0.653 RESID 618 (R): CA 56.195 56.195 55.913 0.282 RESID 618 (R): CB 30.604 30.604 30.204 0.400 RESID 618 (R): H 8.012 8.012 7.652 0.360 RESID 619 (A): N 124.555 124.555 123.407 1.148 RESID 619 (A): HA 4.228 4.228 4.387 -0.159 RESID 619 (A): C 177.455 177.455 175.980 1.475 RESID 619 (A): CA 52.491 52.491 52.059 0.432 RESID 619 (A): CB 19.203 19.203 19.866 -0.664 RESID 619 (A): H 8.039 8.039 7.477 0.562 RESID 620 (K): N 121.286 121.286 118.877 2.409 RESID 620 (K): HA 4.233 4.233 4.556 -0.323 RESID 620 (K): C 175.548 175.548 175.975 -0.427 RESID 620 (K): CA 56.304 56.304 54.960 1.344 RESID 620 (K): CB 32.974 32.974 33.633 -0.659 RESID 620 (K): H 8.139 8.139 7.894 0.245 N HA C CA CB H RESID 553 (P): ----- 0.109 -0.225 0.486 -0.182 ----- RESID 554 (W): 1.740 -0.255 0.835 1.340 -0.560 0.121 RESID 555 (T): -1.612 0.046 -0.165 -1.083 1.068 0.140 RESID 556 (T): 1.163 -0.197 0.464 -0.159 0.231 0.245 RESID 557 (E): -0.034 -0.209 0.800 0.742 0.753 -0.400 RESID 558 (E): -0.502 -0.225 -0.683 1.094 2.117 0.142 RESID 559 (Q): 0.431 -0.190 -0.266 0.579 -0.602 0.217 RESID 560 (K): -0.318 -0.220 0.604 0.600 0.226 0.280 RESID 561 (L): -0.621 0.031 1.189 0.693 0.021 0.055 RESID 562 (L): 2.105 -0.124 -1.068 0.269 -0.019 0.533 RESID 563 (E): -0.880 -0.007 0.960 0.324 -0.095 -0.011 RESID 564 (Q): -0.098 -0.003 0.432 -0.047 0.904 -0.054 RESID 565 (A): 3.112 0.115 -0.936 0.830 0.997 0.685 RESID 566 (L): -1.111 -0.429 -1.166 0.592 0.392 0.246 RESID 567 (K): -3.294 -0.225 -0.005 -1.182 0.254 -1.146 RESID 568 (T): 3.814 -0.570 -1.272 0.966 -0.082 0.517 RESID 569 (Y): -2.577 0.008 ----- -0.388 -0.463 0.071 RESID 570 (P): ----- 0.056 -0.470 0.508 0.556 ----- RESID 571 (V): 0.911 -0.130 ----- 0.850 -0.154 0.061 RESID 572 (N): ----- -0.146 -0.370 -0.331 -1.230 ----- RESID 573 (T): 1.543 -0.329 ----- 0.907 1.864 0.219 RESID 574 (P): ----- -0.037 -0.368 -1.433 -0.363 ----- RESID 575 (E): 1.849 -0.466 -0.708 1.937 -1.135 0.563 RESID 576 (R): -5.248 -0.700 0.139 0.397 1.012 -0.354 RESID 577 (W): -1.204 -0.415 -0.386 1.861 -0.541 0.160 RESID 578 (K): 2.970 -0.134 0.216 0.881 0.849 0.121 RESID 579 (K): -0.968 -0.746 0.425 0.220 -2.583 -0.146 RESID 580 (I): 0.076 -0.404 -0.768 0.962 -0.194 0.274 RESID 581 (A): -3.286 0.185 2.591 -0.089 -1.259 0.100 RESID 582 (E): 0.237 -0.288 -0.484 0.364 -0.384 0.039 RESID 583 (A): 0.263 0.005 -0.630 -0.673 -0.708 -0.117 RESID 584 (V): 1.757 -0.103 ----- 1.412 -1.531 -0.150 RESID 585 (P): ----- -0.339 -0.234 0.993 -0.287 ----- RESID 586 (G): -2.163 ----- -0.309 0.117 ----- -0.159 RESID 587 (R): -3.604 0.588 -0.377 -2.960 2.244 -0.228 RESID 588 (T): -3.534 0.096 0.833 -0.716 1.643 0.855 RESID 589 (K): 0.068 -0.137 -0.542 1.332 0.309 0.321 RESID 590 (K): 1.691 -0.051 0.638 0.716 0.617 0.020 RESID 591 (D): -0.830 -0.142 1.211 -0.210 1.200 0.064 RESID 592 (C): -1.375 0.050 -0.729 1.543 -0.382 0.461 RESID 593 (M): -0.145 -0.621 0.155 0.289 1.242 0.055 RESID 594 (K): 0.475 -0.005 -0.377 -0.377 0.247 -0.162 RESID 595 (R): 0.554 -0.051 -0.672 -1.174 0.373 0.344 RESID 596 (Y): -2.168 -0.042 -1.244 0.205 0.749 0.152 RESID 597 (K): -1.204 -0.058 0.362 -0.215 -0.167 -0.436 RESID 598 (E): -1.129 -0.130 0.258 0.041 0.284 -0.018 RESID 599 (L): 1.686 0.015 0.298 -0.161 -0.191 -0.077 RESID 600 (V): 0.839 -0.064 0.647 -0.839 0.399 0.161 RESID 601 (E): -0.537 -0.145 -0.453 -0.238 -0.112 -0.266 RESID 602 (M): 1.368 -0.040 -0.217 -1.020 -0.480 -0.406 RESID 603 (V): 2.950 -0.042 0.740 -0.594 0.839 0.065 RESID 604 (K): 0.318 0.053 ----- -0.960 0.761 -0.202 RESID 605 (A): ----- 0.107 -0.302 -1.060 0.152 ----- RESID 606 (K): 2.521 0.004 -0.748 -1.257 -0.149 0.255 RESID 607 (K): 0.903 -0.061 -0.892 -0.752 0.018 0.078 RESID 608 (A): 2.024 -0.015 -0.344 -1.154 0.292 -0.151 RESID 609 (A): 0.524 0.206 -0.603 -1.283 0.344 0.272 RESID 610 (Q): -0.143 0.128 -0.845 -1.812 0.162 -0.137 RESID 611 (E): 0.684 0.134 -1.643 -1.790 0.524 0.203 RESID 612 (Q): 1.898 0.057 -1.648 -1.664 0.419 0.124 RESID 613 (V): -0.369 0.228 -1.068 -2.134 0.572 0.479 RESID 614 (L): 3.434 0.340 -0.994 -2.125 0.703 -0.195 RESID 615 (N): 1.311 0.129 -1.792 -1.986 0.317 0.183 RESID 616 (A): 2.590 0.063 -0.547 -1.296 0.427 0.379 RESID 617 (S): 1.433 0.048 2.153 -1.557 0.285 0.342 RESID 618 (R): 3.618 -0.031 -0.653 0.282 0.400 0.360 RESID 619 (A): 1.148 -0.159 1.475 0.432 -0.664 0.562 RESID 620 (K): 2.409 -0.323 -0.427 1.344 -0.659 0.245 DATA CS_STAT_INFO N RMS: 1.973 ppm Count: 63 Average Difference: -0.336 +/- 1.960 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 70 Average Difference: 0.079 +/- 0.242 ppm DATA CS_STAT_INFO C RMS: 0.871 ppm Count: 63 Average Difference: 0.162 +/- 0.863 ppm DATA CS_STAT_INFO CA RMS: 1.087 ppm Count: 69 Average Difference: 0.143 +/- 1.086 ppm DATA CS_STAT_INFO CB RMS: 0.825 ppm Count: 68 Average Difference: -0.172 +/- 0.813 ppm DATA CS_STAT_INFO HN RMS: 0.324 ppm Count: 63 Average Difference: -0.094 +/- 0.312 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 552 (T): N 120.945 120.945 116.782 4.163 RESID 552 (T): HA 4.505 4.505 4.506 -0.001 RESID 552 (T): CA 59.439 59.439 59.980 -0.541 RESID 552 (T): CB 69.599 69.599 69.433 0.166 RESID 552 (T): H 8.265 8.265 8.225 0.040 RESID 553 (P): HA 4.485 4.485 4.669 -0.184 RESID 553 (P): C 176.938 176.938 176.565 0.373 RESID 553 (P): CA 63.114 63.114 62.340 0.774 RESID 553 (P): CB 32.184 32.184 32.739 -0.555 RESID 554 (W): N 124.095 124.095 121.212 2.883 RESID 554 (W): HA 4.341 4.341 4.695 -0.354 RESID 554 (W): C 178.191 178.191 177.685 0.506 RESID 554 (W): CA 58.484 58.484 57.538 0.945 RESID 554 (W): CB 28.356 28.356 28.642 -0.286 RESID 554 (W): H 8.989 8.989 8.516 0.473 RESID 555 (T): N 115.804 115.804 118.349 -2.545 RESID 555 (T): HA 4.653 4.653 4.693 -0.040 RESID 555 (T): C 176.011 176.011 175.813 0.198 RESID 555 (T): CA 60.145 60.145 60.905 -0.760 RESID 555 (T): CB 71.749 71.749 70.838 0.911 RESID 555 (T): H 8.800 8.800 8.656 0.144 RESID 556 (T): N 116.791 116.791 116.717 0.074 RESID 556 (T): HA 3.934 3.934 3.958 -0.024 RESID 556 (T): C 176.992 176.992 176.586 0.406 RESID 556 (T): CA 66.329 66.329 67.343 -1.014 RESID 556 (T): CB 68.616 68.616 68.727 -0.111 RESID 556 (T): H 8.866 8.866 8.617 0.249 RESID 557 (E): N 121.303 121.303 121.007 0.296 RESID 557 (E): HA 4.006 4.006 4.095 -0.089 RESID 557 (E): C 179.310 179.310 178.730 0.580 RESID 557 (E): CA 60.226 60.226 59.311 0.915 RESID 557 (E): CB 29.155 29.155 28.936 0.219 RESID 557 (E): H 8.538 8.538 8.840 -0.302 RESID 558 (E): N 119.737 119.737 119.588 0.149 RESID 558 (E): HA 3.915 3.915 4.052 -0.137 RESID 558 (E): C 178.844 178.844 179.218 -0.374 RESID 558 (E): CA 60.009 60.009 58.874 1.135 RESID 558 (E): CB 31.434 31.434 29.526 1.908 RESID 558 (E): H 7.831 7.831 7.684 0.147 RESID 559 (Q): N 119.328 119.328 120.045 -0.717 RESID 559 (Q): HA 4.117 4.117 4.284 -0.167 RESID 559 (Q): C 178.155 178.155 178.091 0.064 RESID 559 (Q): CA 59.355 59.355 58.891 0.464 RESID 559 (Q): CB 27.985 27.985 28.529 -0.544 RESID 559 (Q): H 8.608 8.608 8.302 0.306 RESID 560 (K): N 119.311 119.311 119.926 -0.615 RESID 560 (K): HA 4.105 4.105 4.223 -0.118 RESID 560 (K): C 179.880 179.880 179.178 0.702 RESID 560 (K): CA 59.737 59.737 59.033 0.704 RESID 560 (K): CB 32.061 32.061 32.032 0.029 RESID 560 (K): H 8.000 8.000 7.880 0.120 RESID 561 (L): N 120.026 120.026 120.340 -0.314 RESID 561 (L): HA 4.126 4.126 4.076 0.050 RESID 561 (L): C 180.452 180.452 179.303 1.149 RESID 561 (L): CA 58.320 58.320 57.523 0.797 RESID 561 (L): CB 41.813 41.813 41.739 0.074 RESID 561 (L): H 7.814 7.814 7.963 -0.149 RESID 562 (L): N 122.427 122.427 121.378 1.049 RESID 562 (L): HA 3.996 3.996 4.110 -0.114 RESID 562 (L): C 177.428 177.428 178.198 -0.770 RESID 562 (L): CA 58.429 58.429 58.521 -0.092 RESID 562 (L): CB 41.867 41.867 41.964 -0.097 RESID 562 (L): H 8.374 8.374 7.879 0.495 RESID 563 (E): N 117.574 117.574 117.587 -0.013 RESID 563 (E): HA 3.839 3.839 3.886 -0.047 RESID 563 (E): C 179.907 179.907 179.259 0.648 RESID 563 (E): CA 60.145 60.145 59.375 0.770 RESID 563 (E): CB 29.405 29.405 29.329 0.076 RESID 563 (E): H 8.541 8.541 8.103 0.438 RESID 564 (Q): N 117.659 117.659 119.355 -1.696 RESID 564 (Q): HA 4.003 4.003 4.025 -0.022 RESID 564 (Q): C 178.490 178.490 177.725 0.765 RESID 564 (Q): CA 58.375 58.375 58.372 0.003 RESID 564 (Q): CB 28.507 28.507 28.289 0.218 RESID 564 (Q): H 8.098 8.098 7.720 0.378 RESID 565 (A): N 125.117 125.117 122.227 2.890 RESID 565 (A): HA 4.093 4.093 3.837 0.256 RESID 565 (A): C 178.681 178.681 179.989 -1.308 RESID 565 (A): CA 55.324 55.324 54.726 0.598 RESID 565 (A): CB 19.312 19.312 18.186 1.126 RESID 565 (A): H 8.270 8.270 7.663 0.607 RESID 566 (L): N 117.217 117.217 117.821 -0.604 RESID 566 (L): HA 3.581 3.581 3.801 -0.220 RESID 566 (L): C 178.409 178.409 179.147 -0.738 RESID 566 (L): CA 57.557 57.557 57.425 0.132 RESID 566 (L): CB 42.044 42.044 41.497 0.547 RESID 566 (L): H 8.170 8.170 8.363 -0.193 RESID 567 (K): N 115.429 115.429 119.384 -3.955 RESID 567 (K): HA 3.928 3.928 4.211 -0.283 RESID 567 (K): C 177.809 177.809 178.069 -0.260 RESID 567 (K): CA 57.666 57.666 58.593 -0.927 RESID 567 (K): CB 32.714 32.714 32.656 0.058 RESID 567 (K): H 6.960 6.960 7.707 -0.747 RESID 568 (T): N 117.847 117.847 115.539 2.308 RESID 568 (T): HA 3.468 3.468 3.936 -0.468 RESID 568 (T): C 173.447 173.447 174.298 -0.851 RESID 568 (T): CA 65.620 65.620 65.471 0.149 RESID 568 (T): CB 69.080 69.080 69.161 -0.081 RESID 568 (T): H 8.024 8.024 7.805 0.219 RESID 569 (Y): N 118.409 118.409 120.373 -1.964 RESID 569 (Y): HA 4.900 4.900 4.750 0.150 RESID 569 (Y): CA 53.800 53.800 54.231 -0.431 RESID 569 (Y): CB 37.265 37.265 36.960 0.305 RESID 569 (Y): H 7.690 7.690 7.455 0.235 RESID 570 (P): HA 4.507 4.507 4.375 0.132 RESID 570 (P): C 177.728 177.728 177.914 -0.186 RESID 570 (P): CA 62.297 62.297 62.577 -0.280 RESID 570 (P): CB 33.572 33.572 32.678 0.894 RESID 571 (V): N 120.230 120.230 120.258 -0.028 RESID 571 (V): HA 3.467 3.467 3.774 -0.307 RESID 571 (V): CA 65.214 65.214 64.256 0.958 RESID 571 (V): CB 32.035 32.035 32.079 -0.044 RESID 571 (V): H 8.601 8.601 8.312 0.289 RESID 572 (N): HA 4.477 4.477 4.708 -0.231 RESID 572 (N): C 175.194 175.194 175.363 -0.169 RESID 572 (N): CA 54.180 54.180 53.890 0.290 RESID 572 (N): CB 36.964 36.964 38.537 -1.573 RESID 573 (T): N 119.345 119.345 117.623 1.722 RESID 573 (T): HA 4.255 4.255 4.623 -0.368 RESID 573 (T): CA 62.108 62.108 60.851 1.257 RESID 573 (T): CB 70.852 70.852 69.283 1.569 RESID 573 (T): H 7.721 7.721 7.453 0.268 RESID 574 (P): HA 4.286 4.286 4.413 -0.127 RESID 574 (P): C 176.938 176.938 176.812 0.126 RESID 574 (P): CA 63.387 63.387 64.302 -0.915 RESID 574 (P): CB 31.720 31.720 32.001 -0.281 RESID 575 (E): N 118.953 118.953 118.142 0.811 RESID 575 (E): HA 4.044 4.044 4.537 -0.493 RESID 575 (E): C 176.475 176.475 176.752 -0.277 RESID 575 (E): CA 56.958 56.958 55.181 1.777 RESID 575 (E): CB 27.321 27.321 28.441 -1.120 RESID 575 (E): H 9.066 9.066 8.458 0.608 RESID 576 (R): N 116.246 116.246 121.525 -5.279 RESID 576 (R): HA 2.953 2.953 3.793 -0.840 RESID 576 (R): C 177.319 177.319 177.179 0.140 RESID 576 (R): CA 60.962 60.962 60.635 0.327 RESID 576 (R): CB 31.107 31.107 30.130 0.977 RESID 576 (R): H 7.048 7.048 7.398 -0.350 RESID 577 (W): N 114.935 114.935 116.533 -1.598 RESID 577 (W): HA 4.066 4.066 4.495 -0.429 RESID 577 (W): C 177.782 177.782 177.995 -0.213 RESID 577 (W): CA 60.690 60.690 59.243 1.447 RESID 577 (W): CB 28.396 28.396 28.895 -0.499 RESID 577 (W): H 8.238 8.238 8.057 0.181 RESID 578 (K): N 122.682 122.682 119.509 3.173 RESID 578 (K): HA 3.976 3.976 4.098 -0.122 RESID 578 (K): C 178.872 178.872 178.503 0.369 RESID 578 (K): CA 59.791 59.791 59.192 0.599 RESID 578 (K): CB 32.714 32.714 31.445 1.269 RESID 578 (K): H 7.686 7.686 8.170 -0.484 RESID 579 (K): N 118.732 118.732 119.493 -0.761 RESID 579 (K): HA 3.601 3.601 4.122 -0.521 RESID 579 (K): C 179.362 179.362 178.465 0.897 RESID 579 (K): CA 58.593 58.593 58.196 0.397 RESID 579 (K): CB 29.569 29.569 31.874 -2.305 RESID 579 (K): H 7.375 7.375 7.342 0.033 RESID 580 (I): N 120.281 120.281 119.461 0.820 RESID 580 (I): HA 3.411 3.411 3.826 -0.415 RESID 580 (I): C 176.747 176.747 177.456 -0.709 RESID 580 (I): CA 65.892 65.892 64.534 1.359 RESID 580 (I): CB 37.617 37.617 37.804 -0.187 RESID 580 (I): H 8.206 8.206 7.769 0.437 RESID 581 (A): N 119.004 119.004 122.908 -3.904 RESID 581 (A): HA 4.209 4.209 4.054 0.155 RESID 581 (A): C 181.487 181.487 178.363 3.124 RESID 581 (A): CA 55.351 55.351 55.247 0.104 RESID 581 (A): CB 17.187 17.187 18.534 -1.347 RESID 581 (A): H 7.944 7.944 7.800 0.144 RESID 582 (E): N 117.557 117.557 117.207 0.350 RESID 582 (E): HA 3.866 3.866 4.180 -0.314 RESID 582 (E): C 177.659 177.659 177.167 0.492 RESID 582 (E): CA 58.613 58.613 57.979 0.634 RESID 582 (E): CB 29.223 29.223 29.505 -0.282 RESID 582 (E): H 7.722 7.722 7.696 0.026 RESID 583 (A): N 120.247 120.247 120.755 -0.508 RESID 583 (A): HA 4.330 4.330 4.460 -0.130 RESID 583 (A): C 176.311 176.311 177.316 -1.005 RESID 583 (A): CA 52.533 52.533 52.920 -0.388 RESID 583 (A): CB 19.414 19.414 20.937 -1.523 RESID 583 (A): H 7.486 7.486 7.376 0.110 RESID 584 (V): N 120.230 120.230 120.800 -0.570 RESID 584 (V): HA 4.422 4.422 4.554 -0.132 RESID 584 (V): CA 59.330 59.330 58.736 0.594 RESID 584 (V): CB 31.681 31.681 33.059 -1.378 RESID 584 (V): H 7.486 7.486 7.882 -0.396 RESID 585 (P): HA 4.235 4.235 4.642 -0.407 RESID 585 (P): C 178.000 178.000 178.147 -0.147 RESID 585 (P): CA 64.095 64.095 62.937 1.158 RESID 585 (P): CB 31.666 31.666 32.259 -0.593 RESID 586 (G): N 111.258 111.258 109.897 1.361 RESID 586 (G): C 174.077 174.077 174.056 0.021 RESID 586 (G): CA 45.218 45.218 45.198 0.020 RESID 586 (G): H 8.470 8.470 8.587 -0.117 RESID 587 (R): N 118.885 118.885 122.993 -4.108 RESID 587 (R): HA 4.888 4.888 4.516 0.372 RESID 587 (R): C 175.875 175.875 176.347 -0.472 RESID 587 (R): CA 52.327 52.327 53.899 -1.572 RESID 587 (R): CB 32.360 32.360 30.465 1.895 RESID 587 (R): H 7.588 7.588 7.370 0.218 RESID 588 (T): N 111.905 111.905 115.953 -4.048 RESID 588 (T): HA 4.543 4.543 4.534 0.009 RESID 588 (T): C 176.502 176.502 175.582 0.920 RESID 588 (T): CA 60.335 60.335 60.751 -0.416 RESID 588 (T): CB 72.376 72.376 70.260 2.116 RESID 588 (T): H 8.919 8.919 8.581 0.338 RESID 589 (K): N 122.529 122.529 120.403 2.126 RESID 589 (K): HA 3.936 3.936 4.178 -0.242 RESID 589 (K): C 177.945 177.945 178.484 -0.539 RESID 589 (K): CA 61.181 61.181 59.092 2.089 RESID 589 (K): CB 32.197 32.197 31.636 0.561 RESID 589 (K): H 9.076 9.076 8.631 0.445 RESID 590 (K): N 118.443 118.443 116.640 1.803 RESID 590 (K): HA 3.869 3.869 3.969 -0.100 RESID 590 (K): C 178.888 178.888 177.791 1.097 RESID 590 (K): CA 59.819 59.819 59.086 0.734 RESID 590 (K): CB 32.360 32.360 31.835 0.524 RESID 590 (K): H 8.199 8.199 8.255 -0.056 RESID 591 (D): N 120.281 120.281 121.538 -1.257 RESID 591 (D): HA 4.341 4.341 4.649 -0.308 RESID 591 (D): C 179.771 179.771 178.537 1.234 RESID 591 (D): CA 57.258 57.258 56.737 0.521 RESID 591 (D): CB 41.758 41.758 40.425 1.333 RESID 591 (D): H 7.806 7.806 7.928 -0.122 RESID 592 (C): N 118.153 118.153 119.116 -0.963 RESID 592 (C): HA 4.316 4.316 4.572 -0.256 RESID 592 (C): C 175.773 175.773 176.972 -1.199 RESID 592 (C): CA 64.939 64.939 63.184 1.755 RESID 592 (C): CB 27.048 27.048 27.452 -0.404 RESID 592 (C): H 8.551 8.551 8.062 0.489 RESID 593 (M): N 119.107 119.107 119.875 -0.768 RESID 593 (M): HA 3.011 3.011 3.616 -0.605 RESID 593 (M): C 178.256 178.256 178.071 0.185 RESID 593 (M): CA 59.546 59.546 59.550 -0.004 RESID 593 (M): CB 33.099 33.099 32.017 1.082 RESID 593 (M): H 8.226 8.226 8.275 -0.049 RESID 594 (K): N 120.230 120.230 118.910 1.320 RESID 594 (K): HA 3.881 3.881 3.978 -0.097 RESID 594 (K): C 178.396 178.396 179.106 -0.710 RESID 594 (K): CA 59.355 59.355 59.803 -0.448 RESID 594 (K): CB 32.520 32.520 32.135 0.385 RESID 594 (K): H 7.947 7.947 7.578 0.369 RESID 595 (R): N 119.498 119.498 120.023 -0.525 RESID 595 (R): HA 3.863 3.863 3.904 -0.041 RESID 595 (R): C 177.728 177.728 178.257 -0.529 RESID 595 (R): CA 56.958 56.958 58.339 -1.381 RESID 595 (R): CB 29.432 29.432 29.289 0.143 RESID 595 (R): H 7.964 7.964 8.087 -0.123 RESID 596 (Y): N 118.375 118.375 120.499 -2.124 RESID 596 (Y): HA 4.077 4.077 4.110 -0.033 RESID 596 (Y): C 176.072 176.072 177.325 -1.253 RESID 596 (Y): CA 61.219 61.219 61.495 -0.276 RESID 596 (Y): CB 39.197 39.197 38.492 0.705 RESID 596 (Y): H 8.161 8.161 8.154 0.007 RESID 597 (K): N 117.932 117.932 118.866 -0.934 RESID 597 (K): HA 3.583 3.583 3.594 -0.011 RESID 597 (K): C 178.941 178.941 178.784 0.157 RESID 597 (K): CA 59.542 59.542 59.726 -0.184 RESID 597 (K): CB 32.002 32.002 32.179 -0.177 RESID 597 (K): H 7.709 7.709 8.076 -0.367 RESID 598 (E): N 118.153 118.153 118.684 -0.531 RESID 598 (E): HA 3.867 3.867 4.055 -0.188 RESID 598 (E): C 179.389 179.389 179.359 0.030 RESID 598 (E): CA 58.974 58.974 58.530 0.444 RESID 598 (E): CB 29.405 29.405 29.087 0.318 RESID 598 (E): H 7.709 7.709 7.815 -0.106 RESID 599 (L): N 121.286 121.286 120.297 0.989 RESID 599 (L): HA 3.983 3.983 3.914 0.069 RESID 599 (L): C 179.658 179.658 179.123 0.535 RESID 599 (L): CA 57.775 57.775 57.947 -0.172 RESID 599 (L): CB 41.350 41.350 41.574 -0.224 RESID 599 (L): H 8.044 8.044 8.073 -0.029 RESID 600 (V): N 119.583 119.583 118.373 1.210 RESID 600 (V): HA 3.486 3.486 3.577 -0.091 RESID 600 (V): C 178.899 178.899 178.491 0.408 RESID 600 (V): CA 66.056 66.056 66.335 -0.279 RESID 600 (V): CB 31.570 31.570 30.805 0.765 RESID 600 (V): H 7.998 7.998 7.928 0.070 RESID 601 (E): N 119.073 119.073 119.734 -0.661 RESID 601 (E): HA 3.935 3.935 4.058 -0.123 RESID 601 (E): C 178.931 178.931 179.382 -0.451 RESID 601 (E): CA 58.647 58.647 59.177 -0.530 RESID 601 (E): CB 29.037 29.037 29.464 -0.427 RESID 601 (E): H 7.795 7.795 7.934 -0.139 RESID 602 (M): N 119.771 119.771 119.323 0.448 RESID 602 (M): HA 4.153 4.153 4.198 -0.045 RESID 602 (M): C 178.353 178.353 178.426 -0.073 RESID 602 (M): CA 58.484 58.484 59.508 -1.024 RESID 602 (M): CB 32.433 32.433 32.984 -0.551 RESID 602 (M): H 7.910 7.910 8.314 -0.404 RESID 603 (V): N 120.332 120.332 119.753 0.579 RESID 603 (V): HA 3.681 3.681 3.684 -0.003 RESID 603 (V): C 178.203 178.203 177.407 0.796 RESID 603 (V): CA 65.588 65.588 65.534 0.054 RESID 603 (V): CB 31.765 31.765 31.458 0.307 RESID 603 (V): H 7.792 7.792 7.870 -0.078 RESID 604 (K): N 121.047 121.047 120.130 0.917 RESID 604 (K): HA 3.971 3.971 4.018 -0.047 RESID 604 (K): CA 58.867 58.867 59.587 -0.720 RESID 604 (K): CB 32.743 32.743 32.126 0.617 RESID 604 (K): H 7.855 7.855 7.881 -0.026 RESID 605 (A): HA 4.167 4.167 4.069 0.098 RESID 605 (A): C 179.644 179.644 179.606 0.038 RESID 605 (A): CA 54.071 54.071 55.221 -1.150 RESID 605 (A): CB 18.386 18.386 18.178 0.208 RESID 606 (K): N 120.077 120.077 117.851 2.226 RESID 606 (K): HA 4.092 4.092 3.987 0.105 RESID 606 (K): C 178.218 178.218 178.564 -0.346 RESID 606 (K): CA 57.993 57.993 59.471 -1.478 RESID 606 (K): CB 32.333 32.333 32.301 0.032 RESID 606 (K): H 7.967 7.967 7.858 0.109 RESID 607 (K): N 120.979 120.979 120.192 0.787 RESID 607 (K): HA 4.105 4.105 3.970 0.135 RESID 607 (K): C 177.864 177.864 178.674 -0.810 RESID 607 (K): CA 57.993 57.993 59.372 -1.379 RESID 607 (K): CB 32.496 32.496 32.384 0.112 RESID 607 (K): H 8.013 8.013 7.758 0.255 RESID 608 (A): N 122.801 122.801 121.143 1.658 RESID 608 (A): HA 4.160 4.160 4.033 0.127 RESID 608 (A): C 179.035 179.035 179.344 -0.309 RESID 608 (A): CA 53.744 53.744 54.987 -1.243 RESID 608 (A): CB 18.440 18.440 18.228 0.212 RESID 608 (A): H 8.034 8.034 7.969 0.065 RESID 609 (A): N 121.524 121.524 121.280 0.244 RESID 609 (A): HA 4.194 4.194 3.977 0.217 RESID 609 (A): C 179.062 179.062 179.834 -0.772 RESID 609 (A): CA 53.635 53.635 54.704 -1.069 RESID 609 (A): CB 18.495 18.495 18.322 0.173 RESID 609 (A): H 7.930 7.930 7.599 0.331 RESID 610 (Q): N 118.289 118.289 117.265 1.024 RESID 610 (Q): HA 4.149 4.149 4.017 0.132 RESID 610 (Q): C 177.230 177.230 178.644 -1.414 RESID 610 (Q): CA 57.040 57.040 58.596 -1.556 RESID 610 (Q): CB 28.928 28.928 28.438 0.490 RESID 610 (Q): H 7.996 7.996 8.155 -0.159 RESID 611 (E): N 120.690 120.690 120.313 0.377 RESID 611 (E): HA 4.098 4.098 4.063 0.035 RESID 611 (E): C 177.237 177.237 178.975 -1.738 RESID 611 (E): CA 57.775 57.775 58.939 -1.164 RESID 611 (E): CB 29.854 29.854 29.503 0.351 RESID 611 (E): H 8.156 8.156 8.158 -0.002 RESID 612 (Q): N 119.771 119.771 119.296 0.475 RESID 612 (Q): HA 4.186 4.186 4.105 0.081 RESID 612 (Q): C 176.949 176.949 178.842 -1.893 RESID 612 (Q): CA 56.945 56.945 58.869 -1.924 RESID 612 (Q): CB 28.887 28.887 29.031 -0.144 RESID 612 (Q): H 8.041 8.041 7.870 0.171 RESID 613 (V): N 120.724 120.724 120.246 0.478 RESID 613 (V): HA 3.901 3.901 3.723 0.178 RESID 613 (V): C 177.118 177.118 177.904 -0.786 RESID 613 (V): CA 63.714 63.714 66.416 -2.703 RESID 613 (V): CB 32.151 32.151 31.288 0.863 RESID 613 (V): H 7.857 7.857 7.931 -0.074 RESID 614 (L): N 124.095 124.095 121.127 2.968 RESID 614 (L): HA 4.201 4.201 3.996 0.205 RESID 614 (L): C 177.918 177.918 178.157 -0.239 RESID 614 (L): CA 56.032 56.032 58.297 -2.265 RESID 614 (L): CB 42.085 42.085 41.576 0.509 RESID 614 (L): H 8.105 8.105 8.072 0.033 RESID 615 (N): N 118.783 118.783 117.732 1.051 RESID 615 (N): HA 4.548 4.548 4.364 0.184 RESID 615 (N): C 175.745 175.745 177.575 -1.830 RESID 615 (N): CA 54.125 54.125 56.548 -2.423 RESID 615 (N): CB 38.587 38.587 38.676 -0.089 RESID 615 (N): H 8.282 8.282 8.109 0.173 RESID 616 (A): N 123.857 123.857 122.516 1.341 RESID 616 (A): HA 4.223 4.223 4.069 0.154 RESID 616 (A): C 178.327 178.327 179.636 -1.309 RESID 616 (A): CA 53.280 53.280 55.158 -1.878 RESID 616 (A): CB 18.876 18.876 18.140 0.736 RESID 616 (A): H 8.098 8.098 8.061 0.037 RESID 617 (S): N 114.101 114.101 114.388 -0.287 RESID 617 (S): HA 4.337 4.337 4.156 0.181 RESID 617 (S): C 178.463 178.463 176.329 2.134 RESID 617 (S): CA 58.865 58.865 61.380 -2.515 RESID 617 (S): CB 63.659 63.659 63.055 0.604 RESID 617 (S): H 8.098 8.098 7.988 0.110 RESID 618 (R): N 122.410 122.410 120.012 2.398 RESID 618 (R): HA 4.267 4.267 4.174 0.093 RESID 618 (R): C 175.902 175.902 177.837 -1.935 RESID 618 (R): CA 56.195 56.195 58.339 -2.144 RESID 618 (R): CB 30.604 30.604 30.459 0.145 RESID 618 (R): H 8.012 8.012 7.909 0.103 RESID 619 (A): N 124.555 124.555 121.739 2.816 RESID 619 (A): HA 4.228 4.228 4.270 -0.042 RESID 619 (A): C 177.455 177.455 177.453 0.002 RESID 619 (A): CA 52.491 52.491 53.391 -0.900 RESID 619 (A): CB 19.203 19.203 19.495 -0.292 RESID 619 (A): H 8.039 8.039 7.560 0.479 RESID 620 (K): N 121.286 121.286 120.208 1.078 RESID 620 (K): HA 4.233 4.233 4.356 -0.123 RESID 620 (K): C 175.548 175.548 175.406 0.142 RESID 620 (K): CA 56.304 56.304 55.922 0.382 RESID 620 (K): CB 32.974 32.974 33.060 -0.086 RESID 620 (K): H 8.139 8.139 7.906 0.233 N HA C CA CB H RESID 553 (P): ----- -0.184 0.373 0.774 -0.555 ----- RESID 554 (W): 2.883 -0.354 0.506 0.945 -0.286 0.473 RESID 555 (T): -2.545 -0.040 0.198 -0.760 0.911 0.144 RESID 556 (T): 0.074 -0.024 0.406 -1.014 -0.111 0.249 RESID 557 (E): 0.296 -0.089 0.580 0.915 0.219 -0.302 RESID 558 (E): 0.149 -0.137 -0.374 1.135 1.908 0.147 RESID 559 (Q): -0.717 -0.167 0.064 0.464 -0.544 0.306 RESID 560 (K): -0.615 -0.118 0.702 0.704 0.029 0.120 RESID 561 (L): -0.314 0.050 1.149 0.797 0.074 -0.149 RESID 562 (L): 1.049 -0.114 -0.770 -0.092 -0.097 0.495 RESID 563 (E): -0.013 -0.047 0.648 0.770 0.076 0.438 RESID 564 (Q): -1.696 -0.022 0.765 0.003 0.218 0.378 RESID 565 (A): 2.890 0.256 -1.308 0.598 1.126 0.607 RESID 566 (L): -0.604 -0.220 -0.738 0.132 0.547 -0.193 RESID 567 (K): -3.955 -0.283 -0.260 -0.927 0.058 -0.747 RESID 568 (T): 2.308 -0.468 -0.851 0.149 -0.081 0.219 RESID 569 (Y): -1.964 0.150 ----- -0.431 0.305 0.235 RESID 570 (P): ----- 0.132 -0.186 -0.280 0.894 ----- RESID 571 (V): -0.028 -0.307 ----- 0.958 -0.044 0.289 RESID 572 (N): ----- -0.231 -0.169 0.290 -1.573 ----- RESID 573 (T): 1.722 -0.368 ----- 1.257 1.569 0.268 RESID 574 (P): ----- -0.127 0.126 -0.915 -0.281 ----- RESID 575 (E): 0.811 -0.493 -0.277 1.777 -1.120 0.608 RESID 576 (R): -5.279 -0.840 0.140 0.327 0.977 -0.350 RESID 577 (W): -1.598 -0.429 -0.213 1.447 -0.499 0.181 RESID 578 (K): 3.173 -0.122 0.369 0.599 1.269 -0.484 RESID 579 (K): -0.761 -0.521 0.897 0.397 -2.305 0.033 RESID 580 (I): 0.820 -0.415 -0.709 1.359 -0.187 0.437 RESID 581 (A): -3.904 0.155 3.124 0.104 -1.347 0.144 RESID 582 (E): 0.350 -0.314 0.492 0.634 -0.282 0.026 RESID 583 (A): -0.508 -0.130 -1.005 -0.388 -1.523 0.110 RESID 584 (V): -0.570 -0.132 ----- 0.594 -1.378 -0.396 RESID 585 (P): ----- -0.407 -0.147 1.158 -0.593 ----- RESID 586 (G): 1.361 ----- 0.021 0.020 ----- -0.117 RESID 587 (R): -4.108 0.372 -0.472 -1.572 1.895 0.218 RESID 588 (T): -4.048 0.009 0.920 -0.416 2.116 0.338 RESID 589 (K): 2.126 -0.242 -0.539 2.089 0.561 0.445 RESID 590 (K): 1.803 -0.100 1.097 0.734 0.524 -0.056 RESID 591 (D): -1.257 -0.308 1.234 0.521 1.333 -0.122 RESID 592 (C): -0.963 -0.256 -1.199 1.755 -0.404 0.489 RESID 593 (M): -0.768 -0.605 0.185 -0.004 1.082 -0.049 RESID 594 (K): 1.320 -0.097 -0.710 -0.448 0.385 0.369 RESID 595 (R): -0.525 -0.041 -0.529 -1.381 0.143 -0.123 RESID 596 (Y): -2.124 -0.033 -1.253 -0.276 0.705 0.007 RESID 597 (K): -0.934 -0.011 0.157 -0.184 -0.177 -0.367 RESID 598 (E): -0.531 -0.188 0.030 0.444 0.318 -0.106 RESID 599 (L): 0.989 0.069 0.535 -0.172 -0.224 -0.029 RESID 600 (V): 1.210 -0.091 0.408 -0.279 0.765 0.070 RESID 601 (E): -0.661 -0.123 -0.451 -0.530 -0.427 -0.139 RESID 602 (M): 0.448 -0.045 -0.073 -1.024 -0.551 -0.404 RESID 603 (V): 0.579 -0.003 0.796 0.054 0.307 -0.078 RESID 604 (K): 0.917 -0.047 ----- -0.720 0.617 -0.026 RESID 605 (A): ----- 0.098 0.038 -1.150 0.208 ----- RESID 606 (K): 2.226 0.105 -0.346 -1.478 0.032 0.109 RESID 607 (K): 0.787 0.135 -0.810 -1.379 0.112 0.255 RESID 608 (A): 1.658 0.127 -0.309 -1.243 0.212 0.065 RESID 609 (A): 0.244 0.217 -0.772 -1.069 0.173 0.331 RESID 610 (Q): 1.024 0.132 -1.414 -1.556 0.490 -0.159 RESID 611 (E): 0.377 0.035 -1.738 -1.164 0.351 -0.002 RESID 612 (Q): 0.475 0.081 -1.893 -1.924 -0.144 0.171 RESID 613 (V): 0.478 0.178 -0.786 -2.703 0.863 -0.074 RESID 614 (L): 2.968 0.205 -0.239 -2.265 0.509 0.033 RESID 615 (N): 1.051 0.184 -1.830 -2.423 -0.089 0.173 RESID 616 (A): 1.341 0.154 -1.309 -1.878 0.736 0.037 RESID 617 (S): -0.287 0.181 2.134 -2.515 0.604 0.110 RESID 618 (R): 2.398 0.093 -1.935 -2.144 0.145 0.103 RESID 619 (A): 2.816 -0.042 0.002 -0.900 -0.292 0.479 RESID 620 (K): 1.078 -0.123 0.142 0.382 -0.086 0.233 DATA CS_STAT_INFO N RMS: 1.897 ppm Count: 63 Average Difference: -0.144 +/- 1.906 ppm DATA CS_STAT_INFO HA RMS: 0.245 ppm Count: 70 Average Difference: 0.085 +/- 0.232 ppm DATA CS_STAT_INFO C RMS: 0.922 ppm Count: 63 Average Difference: 0.117 +/- 0.922 ppm DATA CS_STAT_INFO CA RMS: 1.122 ppm Count: 69 Average Difference: 0.201 +/- 1.112 ppm DATA CS_STAT_INFO CB RMS: 0.817 ppm Count: 68 Average Difference: -0.152 +/- 0.809 ppm DATA CS_STAT_INFO HN RMS: 0.288 ppm Count: 63 Average Difference: -0.087 +/- 0.276 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 552 (T): N 120.945 120.945 120.715 0.230 RESID 552 (T): HA 4.505 4.505 4.449 0.056 RESID 552 (T): CA 59.439 59.439 59.813 -0.374 RESID 552 (T): CB 69.599 69.599 68.706 0.893 RESID 552 (T): H 8.265 8.265 7.868 0.397 RESID 553 (P): HA 4.485 4.485 4.302 0.183 RESID 553 (P): C 176.938 176.938 176.996 -0.058 RESID 553 (P): CA 63.114 63.114 62.236 0.878 RESID 553 (P): CB 32.184 32.184 32.472 -0.288 RESID 554 (W): N 124.095 124.095 121.300 2.795 RESID 554 (W): HA 4.341 4.341 4.474 -0.133 RESID 554 (W): C 178.191 178.191 176.446 1.745 RESID 554 (W): CA 58.484 58.484 57.247 1.237 RESID 554 (W): CB 28.356 28.356 27.896 0.460 RESID 554 (W): H 8.989 8.989 8.465 0.524 RESID 555 (T): N 115.804 115.804 115.964 -0.160 RESID 555 (T): HA 4.653 4.653 4.372 0.281 RESID 555 (T): C 176.011 176.011 175.945 0.066 RESID 555 (T): CA 60.145 60.145 62.025 -1.880 RESID 555 (T): CB 71.749 71.749 70.172 1.577 RESID 555 (T): H 8.800 8.800 7.930 0.870 RESID 556 (T): N 116.791 116.791 116.452 0.339 RESID 556 (T): HA 3.934 3.934 3.936 -0.002 RESID 556 (T): C 176.992 176.992 176.420 0.572 RESID 556 (T): CA 66.329 66.329 67.117 -0.788 RESID 556 (T): CB 68.616 68.616 68.672 -0.056 RESID 556 (T): H 8.866 8.866 8.573 0.293 RESID 557 (E): N 121.303 121.303 120.804 0.499 RESID 557 (E): HA 4.006 4.006 4.150 -0.144 RESID 557 (E): C 179.310 179.310 178.949 0.361 RESID 557 (E): CA 60.226 60.226 59.321 0.905 RESID 557 (E): CB 29.155 29.155 28.770 0.385 RESID 557 (E): H 8.538 8.538 8.603 -0.065 RESID 558 (E): N 119.737 119.737 119.765 -0.028 RESID 558 (E): HA 3.915 3.915 4.060 -0.145 RESID 558 (E): C 178.844 178.844 179.431 -0.587 RESID 558 (E): CA 60.009 60.009 59.361 0.648 RESID 558 (E): CB 31.434 31.434 29.034 2.400 RESID 558 (E): H 7.831 7.831 7.716 0.115 RESID 559 (Q): N 119.328 119.328 118.342 0.986 RESID 559 (Q): HA 4.117 4.117 4.529 -0.412 RESID 559 (Q): C 178.155 178.155 178.324 -0.169 RESID 559 (Q): CA 59.355 59.355 58.305 1.050 RESID 559 (Q): CB 27.985 27.985 29.049 -1.064 RESID 559 (Q): H 8.608 8.608 8.206 0.402 RESID 560 (K): N 119.311 119.311 119.851 -0.540 RESID 560 (K): HA 4.105 4.105 4.288 -0.183 RESID 560 (K): C 179.880 179.880 179.243 0.637 RESID 560 (K): CA 59.737 59.737 59.046 0.691 RESID 560 (K): CB 32.061 32.061 31.983 0.078 RESID 560 (K): H 8.000 8.000 7.850 0.150 RESID 561 (L): N 120.026 120.026 120.988 -0.962 RESID 561 (L): HA 4.126 4.126 4.143 -0.017 RESID 561 (L): C 180.452 180.452 179.075 1.377 RESID 561 (L): CA 58.320 58.320 57.527 0.793 RESID 561 (L): CB 41.813 41.813 41.813 0.000 RESID 561 (L): H 7.814 7.814 8.133 -0.319 RESID 562 (L): N 122.427 122.427 121.801 0.626 RESID 562 (L): HA 3.996 3.996 4.114 -0.118 RESID 562 (L): C 177.428 177.428 178.635 -1.207 RESID 562 (L): CA 58.429 58.429 58.582 -0.153 RESID 562 (L): CB 41.867 41.867 41.574 0.293 RESID 562 (L): H 8.374 8.374 7.846 0.528 RESID 563 (E): N 117.574 117.574 117.941 -0.367 RESID 563 (E): HA 3.839 3.839 3.922 -0.083 RESID 563 (E): C 179.907 179.907 178.972 0.935 RESID 563 (E): CA 60.145 60.145 59.540 0.605 RESID 563 (E): CB 29.405 29.405 29.229 0.176 RESID 563 (E): H 8.541 8.541 8.045 0.496 RESID 564 (Q): N 117.659 117.659 119.507 -1.848 RESID 564 (Q): HA 4.003 4.003 3.969 0.034 RESID 564 (Q): C 178.490 178.490 177.827 0.663 RESID 564 (Q): CA 58.375 58.375 58.934 -0.558 RESID 564 (Q): CB 28.507 28.507 28.527 -0.020 RESID 564 (Q): H 8.098 8.098 7.879 0.219 RESID 565 (A): N 125.117 125.117 121.682 3.435 RESID 565 (A): HA 4.093 4.093 3.886 0.207 RESID 565 (A): C 178.681 178.681 180.000 -1.319 RESID 565 (A): CA 55.324 55.324 54.675 0.650 RESID 565 (A): CB 19.312 19.312 18.239 1.073 RESID 565 (A): H 8.270 8.270 7.809 0.461 RESID 566 (L): N 117.217 117.217 117.757 -0.540 RESID 566 (L): HA 3.581 3.581 3.843 -0.262 RESID 566 (L): C 178.409 178.409 179.361 -0.952 RESID 566 (L): CA 57.557 57.557 57.431 0.126 RESID 566 (L): CB 42.044 42.044 41.655 0.389 RESID 566 (L): H 8.170 8.170 8.123 0.047 RESID 567 (K): N 115.429 115.429 118.280 -2.851 RESID 567 (K): HA 3.928 3.928 4.273 -0.345 RESID 567 (K): C 177.809 177.809 178.060 -0.251 RESID 567 (K): CA 57.666 57.666 58.246 -0.580 RESID 567 (K): CB 32.714 32.714 32.271 0.443 RESID 567 (K): H 6.960 6.960 7.612 -0.652 RESID 568 (T): N 117.847 117.847 114.155 3.692 RESID 568 (T): HA 3.468 3.468 3.931 -0.463 RESID 568 (T): C 173.447 173.447 174.842 -1.395 RESID 568 (T): CA 65.620 65.620 64.924 0.696 RESID 568 (T): CB 69.080 69.080 69.164 -0.084 RESID 568 (T): H 8.024 8.024 7.651 0.373 RESID 569 (Y): N 118.409 118.409 120.191 -1.782 RESID 569 (Y): HA 4.900 4.900 4.879 0.021 RESID 569 (Y): CA 53.800 53.800 54.260 -0.460 RESID 569 (Y): CB 37.265 37.265 37.257 0.008 RESID 569 (Y): H 7.690 7.690 7.460 0.230 RESID 570 (P): HA 4.507 4.507 4.417 0.090 RESID 570 (P): C 177.728 177.728 177.814 -0.086 RESID 570 (P): CA 62.297 62.297 62.277 0.020 RESID 570 (P): CB 33.572 33.572 33.157 0.415 RESID 571 (V): N 120.230 120.230 120.278 -0.048 RESID 571 (V): HA 3.467 3.467 3.714 -0.247 RESID 571 (V): CA 65.214 65.214 64.826 0.388 RESID 571 (V): CB 32.035 32.035 31.725 0.310 RESID 571 (V): H 8.601 8.601 8.489 0.112 RESID 572 (N): HA 4.477 4.477 4.683 -0.206 RESID 572 (N): C 175.194 175.194 175.594 -0.400 RESID 572 (N): CA 54.180 54.180 54.251 -0.071 RESID 572 (N): CB 36.964 36.964 38.517 -1.553 RESID 573 (T): N 119.345 119.345 118.122 1.223 RESID 573 (T): HA 4.255 4.255 4.477 -0.222 RESID 573 (T): CA 62.108 62.108 61.326 0.782 RESID 573 (T): CB 70.852 70.852 68.999 1.853 RESID 573 (T): H 7.721 7.721 7.494 0.227 RESID 574 (P): HA 4.286 4.286 4.442 -0.156 RESID 574 (P): C 176.938 176.938 177.593 -0.655 RESID 574 (P): CA 63.387 63.387 64.631 -1.244 RESID 574 (P): CB 31.720 31.720 32.040 -0.320 RESID 575 (E): N 118.953 118.953 118.156 0.797 RESID 575 (E): HA 4.044 4.044 4.348 -0.304 RESID 575 (E): C 176.475 176.475 177.398 -0.923 RESID 575 (E): CA 56.958 56.958 55.974 0.984 RESID 575 (E): CB 27.321 27.321 28.359 -1.038 RESID 575 (E): H 9.066 9.066 8.651 0.415 RESID 576 (R): N 116.246 116.246 121.490 -5.244 RESID 576 (R): HA 2.953 2.953 3.775 -0.822 RESID 576 (R): C 177.319 177.319 177.464 -0.145 RESID 576 (R): CA 60.962 60.962 60.061 0.901 RESID 576 (R): CB 31.107 31.107 29.872 1.235 RESID 576 (R): H 7.048 7.048 7.344 -0.296 RESID 577 (W): N 114.935 114.935 117.638 -2.703 RESID 577 (W): HA 4.066 4.066 4.464 -0.398 RESID 577 (W): C 177.782 177.782 178.571 -0.789 RESID 577 (W): CA 60.690 60.690 59.285 1.405 RESID 577 (W): CB 28.396 28.396 28.869 -0.473 RESID 577 (W): H 8.238 8.238 8.046 0.192 RESID 578 (K): N 122.682 122.682 118.463 4.219 RESID 578 (K): HA 3.976 3.976 4.055 -0.079 RESID 578 (K): C 178.872 178.872 178.759 0.113 RESID 578 (K): CA 59.791 59.791 58.574 1.217 RESID 578 (K): CB 32.714 32.714 31.459 1.255 RESID 578 (K): H 7.686 7.686 8.209 -0.523 RESID 579 (K): N 118.732 118.732 119.204 -0.472 RESID 579 (K): HA 3.601 3.601 3.979 -0.378 RESID 579 (K): C 179.362 179.362 178.892 0.470 RESID 579 (K): CA 58.593 58.593 58.311 0.282 RESID 579 (K): CB 29.569 29.569 31.748 -2.179 RESID 579 (K): H 7.375 7.375 7.788 -0.413 RESID 580 (I): N 120.281 120.281 120.095 0.186 RESID 580 (I): HA 3.411 3.411 3.900 -0.489 RESID 580 (I): C 176.747 176.747 177.533 -0.786 RESID 580 (I): CA 65.892 65.892 64.776 1.116 RESID 580 (I): CB 37.617 37.617 37.791 -0.174 RESID 580 (I): H 8.206 8.206 7.905 0.301 RESID 581 (A): N 119.004 119.004 122.160 -3.156 RESID 581 (A): HA 4.209 4.209 4.108 0.101 RESID 581 (A): C 181.487 181.487 178.929 2.558 RESID 581 (A): CA 55.351 55.351 55.087 0.264 RESID 581 (A): CB 17.187 17.187 18.399 -1.212 RESID 581 (A): H 7.944 7.944 7.695 0.249 RESID 582 (E): N 117.557 117.557 116.913 0.644 RESID 582 (E): HA 3.866 3.866 4.189 -0.323 RESID 582 (E): C 177.659 177.659 178.441 -0.782 RESID 582 (E): CA 58.613 58.613 58.198 0.415 RESID 582 (E): CB 29.223 29.223 29.461 -0.238 RESID 582 (E): H 7.722 7.722 7.736 -0.014 RESID 583 (A): N 120.247 120.247 121.222 -0.975 RESID 583 (A): HA 4.330 4.330 4.330 -0.000 RESID 583 (A): C 176.311 176.311 177.930 -1.619 RESID 583 (A): CA 52.533 52.533 53.575 -1.042 RESID 583 (A): CB 19.414 19.414 20.419 -1.005 RESID 583 (A): H 7.486 7.486 7.766 -0.281 RESID 584 (V): N 120.230 120.230 119.301 0.929 RESID 584 (V): HA 4.422 4.422 4.546 -0.124 RESID 584 (V): CA 59.330 59.330 59.014 0.316 RESID 584 (V): CB 31.681 31.681 33.249 -1.568 RESID 584 (V): H 7.486 7.486 7.649 -0.163 RESID 585 (P): HA 4.235 4.235 4.588 -0.353 RESID 585 (P): C 178.000 178.000 177.758 0.242 RESID 585 (P): CA 64.095 64.095 62.832 1.263 RESID 585 (P): CB 31.666 31.666 32.318 -0.652 RESID 586 (G): N 111.258 111.258 108.777 2.481 RESID 586 (G): C 174.077 174.077 174.656 -0.579 RESID 586 (G): CA 45.218 45.218 45.204 0.014 RESID 586 (G): H 8.470 8.470 8.630 -0.160 RESID 587 (R): N 118.885 118.885 120.558 -1.673 RESID 587 (R): HA 4.888 4.888 4.744 0.144 RESID 587 (R): C 175.875 175.875 175.450 0.425 RESID 587 (R): CA 52.327 52.327 53.679 -1.352 RESID 587 (R): CB 32.360 32.360 31.639 0.721 RESID 587 (R): H 7.588 7.588 7.654 -0.066 RESID 588 (T): N 111.905 111.905 112.663 -0.758 RESID 588 (T): HA 4.543 4.543 4.658 -0.115 RESID 588 (T): C 176.502 176.502 175.277 1.225 RESID 588 (T): CA 60.335 60.335 60.191 0.144 RESID 588 (T): CB 72.376 72.376 70.794 1.582 RESID 588 (T): H 8.919 8.919 8.245 0.674 RESID 589 (K): N 122.529 122.529 122.065 0.464 RESID 589 (K): HA 3.936 3.936 4.151 -0.215 RESID 589 (K): C 177.945 177.945 178.492 -0.547 RESID 589 (K): CA 61.181 61.181 59.723 1.458 RESID 589 (K): CB 32.197 32.197 31.990 0.207 RESID 589 (K): H 9.076 9.076 8.683 0.393 RESID 590 (K): N 118.443 118.443 116.752 1.691 RESID 590 (K): HA 3.869 3.869 3.964 -0.095 RESID 590 (K): C 178.888 178.888 178.357 0.531 RESID 590 (K): CA 59.819 59.819 59.169 0.650 RESID 590 (K): CB 32.360 32.360 31.754 0.606 RESID 590 (K): H 8.199 8.199 8.257 -0.058 RESID 591 (D): N 120.281 120.281 121.368 -1.087 RESID 591 (D): HA 4.341 4.341 4.732 -0.391 RESID 591 (D): C 179.771 179.771 178.697 1.074 RESID 591 (D): CA 57.258 57.258 57.527 -0.269 RESID 591 (D): CB 41.758 41.758 40.837 0.921 RESID 591 (D): H 7.806 7.806 7.870 -0.064 RESID 592 (C): N 118.153 118.153 118.833 -0.680 RESID 592 (C): HA 4.316 4.316 4.429 -0.113 RESID 592 (C): C 175.773 175.773 176.546 -0.773 RESID 592 (C): CA 64.939 64.939 63.722 1.217 RESID 592 (C): CB 27.048 27.048 27.194 -0.146 RESID 592 (C): H 8.551 8.551 8.038 0.513 RESID 593 (M): N 119.107 119.107 119.586 -0.479 RESID 593 (M): HA 3.011 3.011 3.626 -0.615 RESID 593 (M): C 178.256 178.256 178.032 0.224 RESID 593 (M): CA 59.546 59.546 59.206 0.340 RESID 593 (M): CB 33.099 33.099 31.935 1.164 RESID 593 (M): H 8.226 8.226 8.287 -0.061 RESID 594 (K): N 120.230 120.230 120.004 0.226 RESID 594 (K): HA 3.881 3.881 4.004 -0.123 RESID 594 (K): C 178.396 178.396 178.617 -0.221 RESID 594 (K): CA 59.355 59.355 59.119 0.236 RESID 594 (K): CB 32.520 32.520 32.040 0.480 RESID 594 (K): H 7.947 7.947 8.016 -0.069 RESID 595 (R): N 119.498 119.498 119.351 0.147 RESID 595 (R): HA 3.863 3.863 3.869 -0.006 RESID 595 (R): C 177.728 177.728 178.493 -0.765 RESID 595 (R): CA 56.958 56.958 58.467 -1.509 RESID 595 (R): CB 29.432 29.432 29.192 0.240 RESID 595 (R): H 7.964 7.964 7.945 0.019 RESID 596 (Y): N 118.375 118.375 120.283 -1.908 RESID 596 (Y): HA 4.077 4.077 4.133 -0.056 RESID 596 (Y): C 176.072 176.072 177.356 -1.284 RESID 596 (Y): CA 61.219 61.219 61.524 -0.305 RESID 596 (Y): CB 39.197 39.197 38.519 0.678 RESID 596 (Y): H 8.161 8.161 8.069 0.092 RESID 597 (K): N 117.932 117.932 119.263 -1.331 RESID 597 (K): HA 3.583 3.583 3.663 -0.080 RESID 597 (K): C 178.941 178.941 178.545 0.396 RESID 597 (K): CA 59.542 59.542 59.848 -0.306 RESID 597 (K): CB 32.002 32.002 32.230 -0.228 RESID 597 (K): H 7.709 7.709 8.083 -0.374 RESID 598 (E): N 118.153 118.153 118.785 -0.632 RESID 598 (E): HA 3.867 3.867 4.025 -0.158 RESID 598 (E): C 179.389 179.389 179.289 0.100 RESID 598 (E): CA 58.974 58.974 58.656 0.319 RESID 598 (E): CB 29.405 29.405 29.064 0.341 RESID 598 (E): H 7.709 7.709 7.815 -0.106 RESID 599 (L): N 121.286 121.286 120.330 0.956 RESID 599 (L): HA 3.983 3.983 3.920 0.063 RESID 599 (L): C 179.658 179.658 179.053 0.605 RESID 599 (L): CA 57.775 57.775 57.928 -0.153 RESID 599 (L): CB 41.350 41.350 41.544 -0.195 RESID 599 (L): H 8.044 8.044 8.102 -0.058 RESID 600 (V): N 119.583 119.583 118.686 0.897 RESID 600 (V): HA 3.486 3.486 3.546 -0.060 RESID 600 (V): C 178.899 178.899 178.591 0.308 RESID 600 (V): CA 66.056 66.056 66.386 -0.330 RESID 600 (V): CB 31.570 31.570 30.661 0.909 RESID 600 (V): H 7.998 7.998 7.929 0.069 RESID 601 (E): N 119.073 119.073 118.955 0.118 RESID 601 (E): HA 3.935 3.935 4.075 -0.140 RESID 601 (E): C 178.931 178.931 179.450 -0.519 RESID 601 (E): CA 58.647 58.647 58.789 -0.142 RESID 601 (E): CB 29.037 29.037 29.117 -0.080 RESID 601 (E): H 7.795 7.795 8.039 -0.244 RESID 602 (M): N 119.771 119.771 118.792 0.979 RESID 602 (M): HA 4.153 4.153 4.177 -0.024 RESID 602 (M): C 178.353 178.353 178.708 -0.355 RESID 602 (M): CA 58.484 58.484 59.541 -1.057 RESID 602 (M): CB 32.433 32.433 32.996 -0.563 RESID 602 (M): H 7.910 7.910 8.183 -0.273 RESID 603 (V): N 120.332 120.332 115.968 4.364 RESID 603 (V): HA 3.681 3.681 3.661 0.020 RESID 603 (V): C 178.203 178.203 177.433 0.770 RESID 603 (V): CA 65.588 65.588 65.919 -0.331 RESID 603 (V): CB 31.765 31.765 31.235 0.530 RESID 603 (V): H 7.792 7.792 7.718 0.074 RESID 604 (K): N 121.047 121.047 121.123 -0.076 RESID 604 (K): HA 3.971 3.971 3.993 -0.022 RESID 604 (K): CA 58.867 58.867 59.683 -0.816 RESID 604 (K): CB 32.743 32.743 32.163 0.580 RESID 604 (K): H 7.855 7.855 8.140 -0.285 RESID 605 (A): HA 4.167 4.167 4.094 0.073 RESID 605 (A): C 179.644 179.644 179.520 0.124 RESID 605 (A): CA 54.071 54.071 54.989 -0.918 RESID 605 (A): CB 18.386 18.386 18.159 0.227 RESID 606 (K): N 120.077 120.077 118.691 1.386 RESID 606 (K): HA 4.092 4.092 3.984 0.108 RESID 606 (K): C 178.218 178.218 178.700 -0.482 RESID 606 (K): CA 57.993 57.993 59.544 -1.551 RESID 606 (K): CB 32.333 32.333 32.418 -0.085 RESID 606 (K): H 7.967 7.967 7.978 -0.011 RESID 607 (K): N 120.979 120.979 118.579 2.400 RESID 607 (K): HA 4.105 4.105 4.047 0.058 RESID 607 (K): C 177.864 177.864 179.205 -1.341 RESID 607 (K): CA 57.993 57.993 58.699 -0.706 RESID 607 (K): CB 32.496 32.496 32.045 0.451 RESID 607 (K): H 8.013 8.013 7.786 0.227 RESID 608 (A): N 122.801 122.801 120.987 1.814 RESID 608 (A): HA 4.160 4.160 4.068 0.092 RESID 608 (A): C 179.035 179.035 179.107 -0.072 RESID 608 (A): CA 53.744 53.744 54.948 -1.204 RESID 608 (A): CB 18.440 18.440 18.244 0.196 RESID 608 (A): H 8.034 8.034 8.137 -0.103 RESID 609 (A): N 121.524 121.524 121.274 0.250 RESID 609 (A): HA 4.194 4.194 4.022 0.172 RESID 609 (A): C 179.062 179.062 180.075 -1.013 RESID 609 (A): CA 53.635 53.635 54.935 -1.300 RESID 609 (A): CB 18.495 18.495 18.294 0.201 RESID 609 (A): H 7.930 7.930 7.772 0.158 RESID 610 (Q): N 118.289 118.289 117.289 1.000 RESID 610 (Q): HA 4.149 4.149 4.050 0.099 RESID 610 (Q): C 177.230 177.230 178.433 -1.203 RESID 610 (Q): CA 57.040 57.040 58.565 -1.525 RESID 610 (Q): CB 28.928 28.928 28.336 0.592 RESID 610 (Q): H 7.996 7.996 8.104 -0.108 RESID 611 (E): N 120.690 120.690 120.508 0.182 RESID 611 (E): HA 4.098 4.098 4.050 0.048 RESID 611 (E): C 177.237 177.237 179.032 -1.795 RESID 611 (E): CA 57.775 57.775 59.426 -1.651 RESID 611 (E): CB 29.854 29.854 29.235 0.619 RESID 611 (E): H 8.156 8.156 7.891 0.265 RESID 612 (Q): N 119.771 119.771 117.608 2.163 RESID 612 (Q): HA 4.186 4.186 4.146 0.040 RESID 612 (Q): C 176.949 176.949 178.995 -2.046 RESID 612 (Q): CA 56.945 56.945 58.059 -1.114 RESID 612 (Q): CB 28.887 28.887 28.324 0.563 RESID 612 (Q): H 8.041 8.041 7.865 0.176 RESID 613 (V): N 120.724 120.724 121.141 -0.417 RESID 613 (V): HA 3.901 3.901 3.709 0.192 RESID 613 (V): C 177.118 177.118 178.248 -1.130 RESID 613 (V): CA 63.714 63.714 65.991 -2.277 RESID 613 (V): CB 32.151 32.151 31.704 0.447 RESID 613 (V): H 7.857 7.857 7.433 0.424 RESID 614 (L): N 124.095 124.095 118.893 5.202 RESID 614 (L): HA 4.201 4.201 4.071 0.130 RESID 614 (L): C 177.918 177.918 179.547 -1.629 RESID 614 (L): CA 56.032 56.032 57.457 -1.425 RESID 614 (L): CB 42.085 42.085 40.362 1.723 RESID 614 (L): H 8.105 8.105 7.938 0.167 RESID 615 (N): N 118.783 118.783 117.590 1.193 RESID 615 (N): HA 4.548 4.548 4.419 0.129 RESID 615 (N): C 175.745 175.745 176.970 -1.225 RESID 615 (N): CA 54.125 54.125 56.441 -2.316 RESID 615 (N): CB 38.587 38.587 39.077 -0.490 RESID 615 (N): H 8.282 8.282 8.475 -0.193 RESID 616 (A): N 123.857 123.857 122.391 1.466 RESID 616 (A): HA 4.223 4.223 4.041 0.182 RESID 616 (A): C 178.327 178.327 178.748 -0.421 RESID 616 (A): CA 53.280 53.280 54.694 -1.414 RESID 616 (A): CB 18.876 18.876 18.715 0.161 RESID 616 (A): H 8.098 8.098 7.639 0.459 RESID 617 (S): N 114.101 114.101 112.957 1.144 RESID 617 (S): HA 4.337 4.337 4.245 0.092 RESID 617 (S): C 178.463 178.463 175.903 2.560 RESID 617 (S): CA 58.865 58.865 60.635 -1.770 RESID 617 (S): CB 63.659 63.659 63.485 0.174 RESID 617 (S): H 8.098 8.098 7.906 0.192 RESID 618 (R): N 122.410 122.410 121.651 0.759 RESID 618 (R): HA 4.267 4.267 4.328 -0.061 RESID 618 (R): C 175.902 175.902 176.435 -0.533 RESID 618 (R): CA 56.195 56.195 56.920 -0.725 RESID 618 (R): CB 30.604 30.604 31.199 -0.595 RESID 618 (R): H 8.012 8.012 7.474 0.538 RESID 619 (A): N 124.555 124.555 122.169 2.386 RESID 619 (A): HA 4.228 4.228 4.351 -0.123 RESID 619 (A): C 177.455 177.455 177.418 0.037 RESID 619 (A): CA 52.491 52.491 52.376 0.116 RESID 619 (A): CB 19.203 19.203 17.576 1.627 RESID 619 (A): H 8.039 8.039 7.731 0.308 RESID 620 (K): N 121.286 121.286 124.172 -2.886 RESID 620 (K): HA 4.233 4.233 4.201 0.032 RESID 620 (K): C 175.548 175.548 177.021 -1.473 RESID 620 (K): CA 56.304 56.304 57.509 -1.205 RESID 620 (K): CB 32.974 32.974 33.059 -0.085 RESID 620 (K): H 8.139 8.139 8.167 -0.028 N HA C CA CB H RESID 553 (P): ----- 0.183 -0.058 0.878 -0.288 ----- RESID 554 (W): 2.795 -0.133 1.745 1.237 0.460 0.524 RESID 555 (T): -0.160 0.281 0.066 -1.880 1.577 0.870 RESID 556 (T): 0.339 -0.002 0.572 -0.788 -0.056 0.293 RESID 557 (E): 0.499 -0.144 0.361 0.905 0.385 -0.065 RESID 558 (E): -0.028 -0.145 -0.587 0.648 2.400 0.115 RESID 559 (Q): 0.986 -0.412 -0.169 1.050 -1.064 0.402 RESID 560 (K): -0.540 -0.183 0.637 0.691 0.078 0.150 RESID 561 (L): -0.962 -0.017 1.377 0.793 0.000 -0.319 RESID 562 (L): 0.626 -0.118 -1.207 -0.153 0.293 0.528 RESID 563 (E): -0.367 -0.083 0.935 0.605 0.176 0.496 RESID 564 (Q): -1.848 0.034 0.663 -0.558 -0.020 0.219 RESID 565 (A): 3.435 0.207 -1.319 0.650 1.073 0.461 RESID 566 (L): -0.540 -0.262 -0.952 0.126 0.389 0.047 RESID 567 (K): -2.851 -0.345 -0.251 -0.580 0.443 -0.652 RESID 568 (T): 3.692 -0.463 -1.395 0.696 -0.084 0.373 RESID 569 (Y): -1.782 0.021 ----- -0.460 0.008 0.230 RESID 570 (P): ----- 0.090 -0.086 0.020 0.415 ----- RESID 571 (V): -0.048 -0.247 ----- 0.388 0.310 0.112 RESID 572 (N): ----- -0.206 -0.400 -0.071 -1.553 ----- RESID 573 (T): 1.223 -0.222 ----- 0.782 1.853 0.227 RESID 574 (P): ----- -0.156 -0.655 -1.244 -0.320 ----- RESID 575 (E): 0.797 -0.304 -0.923 0.984 -1.038 0.415 RESID 576 (R): -5.244 -0.822 -0.145 0.901 1.235 -0.296 RESID 577 (W): -2.703 -0.398 -0.789 1.405 -0.473 0.192 RESID 578 (K): 4.219 -0.079 0.113 1.217 1.255 -0.523 RESID 579 (K): -0.472 -0.378 0.470 0.282 -2.179 -0.413 RESID 580 (I): 0.186 -0.489 -0.786 1.116 -0.174 0.301 RESID 581 (A): -3.156 0.101 2.558 0.264 -1.212 0.249 RESID 582 (E): 0.644 -0.323 -0.782 0.415 -0.238 -0.014 RESID 583 (A): -0.975 -0.000 -1.619 -1.042 -1.005 -0.281 RESID 584 (V): 0.929 -0.124 ----- 0.316 -1.568 -0.163 RESID 585 (P): ----- -0.353 0.242 1.263 -0.652 ----- RESID 586 (G): 2.481 ----- -0.579 0.014 ----- -0.160 RESID 587 (R): -1.673 0.144 0.425 -1.352 0.721 -0.066 RESID 588 (T): -0.758 -0.115 1.225 0.144 1.582 0.674 RESID 589 (K): 0.464 -0.215 -0.547 1.458 0.207 0.393 RESID 590 (K): 1.691 -0.095 0.531 0.650 0.606 -0.058 RESID 591 (D): -1.087 -0.391 1.074 -0.269 0.921 -0.064 RESID 592 (C): -0.680 -0.113 -0.773 1.217 -0.146 0.513 RESID 593 (M): -0.479 -0.615 0.224 0.340 1.164 -0.061 RESID 594 (K): 0.226 -0.123 -0.221 0.236 0.480 -0.069 RESID 595 (R): 0.147 -0.006 -0.765 -1.509 0.240 0.019 RESID 596 (Y): -1.908 -0.056 -1.284 -0.305 0.678 0.092 RESID 597 (K): -1.331 -0.080 0.396 -0.306 -0.228 -0.374 RESID 598 (E): -0.632 -0.158 0.100 0.319 0.341 -0.106 RESID 599 (L): 0.956 0.063 0.605 -0.153 -0.195 -0.058 RESID 600 (V): 0.897 -0.060 0.308 -0.330 0.909 0.069 RESID 601 (E): 0.118 -0.140 -0.519 -0.142 -0.080 -0.244 RESID 602 (M): 0.979 -0.024 -0.355 -1.057 -0.563 -0.273 RESID 603 (V): 4.364 0.020 0.770 -0.331 0.530 0.074 RESID 604 (K): -0.076 -0.022 ----- -0.816 0.580 -0.285 RESID 605 (A): ----- 0.073 0.124 -0.918 0.227 ----- RESID 606 (K): 1.386 0.108 -0.482 -1.551 -0.085 -0.011 RESID 607 (K): 2.400 0.058 -1.341 -0.706 0.451 0.227 RESID 608 (A): 1.814 0.092 -0.072 -1.204 0.196 -0.103 RESID 609 (A): 0.250 0.172 -1.013 -1.300 0.201 0.158 RESID 610 (Q): 1.000 0.099 -1.203 -1.525 0.592 -0.108 RESID 611 (E): 0.182 0.048 -1.795 -1.651 0.619 0.265 RESID 612 (Q): 2.163 0.040 -2.046 -1.114 0.563 0.176 RESID 613 (V): -0.417 0.192 -1.130 -2.277 0.447 0.424 RESID 614 (L): 5.202 0.130 -1.629 -1.425 1.723 0.167 RESID 615 (N): 1.193 0.129 -1.225 -2.316 -0.490 -0.193 RESID 616 (A): 1.466 0.182 -0.421 -1.414 0.161 0.459 RESID 617 (S): 1.144 0.092 2.560 -1.770 0.174 0.192 RESID 618 (R): 0.759 -0.061 -0.533 -0.725 -0.595 0.538 RESID 619 (A): 2.386 -0.123 0.037 0.116 1.627 0.308 RESID 620 (K): -2.886 0.032 -1.473 -1.205 -0.085 -0.028 DATA CS_STAT_INFO N RMS: 1.886 ppm Count: 63 Average Difference: -0.328 +/- 1.872 ppm DATA CS_STAT_INFO HA RMS: 0.231 ppm Count: 70 Average Difference: 0.083 +/- 0.217 ppm DATA CS_STAT_INFO C RMS: 0.986 ppm Count: 63 Average Difference: 0.213 +/- 0.970 ppm DATA CS_STAT_INFO CA RMS: 0.991 ppm Count: 69 Average Difference: 0.184 +/- 0.981 ppm DATA CS_STAT_INFO CB RMS: 0.852 ppm Count: 68 Average Difference: -0.218 +/- 0.829 ppm DATA CS_STAT_INFO HN RMS: 0.319 ppm Count: 63 Average Difference: -0.101 +/- 0.306 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 552 (T): N 120.945 120.945 119.462 1.483 RESID 552 (T): HA 4.505 4.505 4.478 0.027 RESID 552 (T): CA 59.439 59.439 59.875 -0.436 RESID 552 (T): CB 69.599 69.599 69.683 -0.084 RESID 552 (T): H 8.265 8.265 7.989 0.276 RESID 553 (P): HA 4.485 4.485 4.340 0.145 RESID 553 (P): C 176.938 176.938 175.766 1.172 RESID 553 (P): CA 63.114 63.114 62.344 0.770 RESID 553 (P): CB 32.184 32.184 32.278 -0.094 RESID 554 (W): N 124.095 124.095 119.724 4.371 RESID 554 (W): HA 4.341 4.341 4.522 -0.181 RESID 554 (W): C 178.191 178.191 176.879 1.312 RESID 554 (W): CA 58.484 58.484 57.573 0.911 RESID 554 (W): CB 28.356 28.356 28.494 -0.138 RESID 554 (W): H 8.989 8.989 8.336 0.653 RESID 555 (T): N 115.804 115.804 117.038 -1.234 RESID 555 (T): HA 4.653 4.653 4.508 0.145 RESID 555 (T): C 176.011 176.011 175.828 0.183 RESID 555 (T): CA 60.145 60.145 61.209 -1.064 RESID 555 (T): CB 71.749 71.749 70.328 1.421 RESID 555 (T): H 8.800 8.800 8.082 0.718 RESID 556 (T): N 116.791 116.791 116.237 0.554 RESID 556 (T): HA 3.934 3.934 4.013 -0.079 RESID 556 (T): C 176.992 176.992 176.560 0.432 RESID 556 (T): CA 66.329 66.329 66.791 -0.462 RESID 556 (T): CB 68.616 68.616 68.505 0.111 RESID 556 (T): H 8.866 8.866 8.602 0.264 RESID 557 (E): N 121.303 121.303 120.803 0.500 RESID 557 (E): HA 4.006 4.006 4.127 -0.121 RESID 557 (E): C 179.310 179.310 178.713 0.597 RESID 557 (E): CA 60.226 60.226 59.227 0.999 RESID 557 (E): CB 29.155 29.155 28.948 0.207 RESID 557 (E): H 8.538 8.538 8.776 -0.238 RESID 558 (E): N 119.737 119.737 119.570 0.167 RESID 558 (E): HA 3.915 3.915 4.168 -0.253 RESID 558 (E): C 178.844 178.844 179.001 -0.157 RESID 558 (E): CA 60.009 60.009 58.757 1.252 RESID 558 (E): CB 31.434 31.434 29.683 1.751 RESID 558 (E): H 7.831 7.831 7.809 0.022 RESID 559 (Q): N 119.328 119.328 119.633 -0.305 RESID 559 (Q): HA 4.117 4.117 4.284 -0.167 RESID 559 (Q): C 178.155 178.155 177.876 0.279 RESID 559 (Q): CA 59.355 59.355 58.499 0.856 RESID 559 (Q): CB 27.985 27.985 28.581 -0.596 RESID 559 (Q): H 8.608 8.608 8.380 0.228 RESID 560 (K): N 119.311 119.311 120.535 -1.224 RESID 560 (K): HA 4.105 4.105 4.161 -0.056 RESID 560 (K): C 179.880 179.880 178.945 0.935 RESID 560 (K): CA 59.737 59.737 59.158 0.579 RESID 560 (K): CB 32.061 32.061 31.817 0.245 RESID 560 (K): H 8.000 8.000 7.687 0.313 RESID 561 (L): N 120.026 120.026 120.712 -0.686 RESID 561 (L): HA 4.126 4.126 4.050 0.076 RESID 561 (L): C 180.452 180.452 178.854 1.598 RESID 561 (L): CA 58.320 58.320 57.527 0.793 RESID 561 (L): CB 41.813 41.813 41.787 0.026 RESID 561 (L): H 7.814 7.814 7.728 0.086 RESID 562 (L): N 122.427 122.427 121.250 1.177 RESID 562 (L): HA 3.996 3.996 4.067 -0.071 RESID 562 (L): C 177.428 177.428 178.759 -1.331 RESID 562 (L): CA 58.429 58.429 58.472 -0.043 RESID 562 (L): CB 41.867 41.867 41.349 0.518 RESID 562 (L): H 8.374 8.374 7.854 0.520 RESID 563 (E): N 117.574 117.574 117.532 0.042 RESID 563 (E): HA 3.839 3.839 3.901 -0.062 RESID 563 (E): C 179.907 179.907 178.931 0.976 RESID 563 (E): CA 60.145 60.145 59.061 1.084 RESID 563 (E): CB 29.405 29.405 29.410 -0.005 RESID 563 (E): H 8.541 8.541 8.070 0.471 RESID 564 (Q): N 117.659 117.659 119.289 -1.630 RESID 564 (Q): HA 4.003 4.003 4.037 -0.034 RESID 564 (Q): C 178.490 178.490 177.848 0.642 RESID 564 (Q): CA 58.375 58.375 58.243 0.132 RESID 564 (Q): CB 28.507 28.507 28.062 0.445 RESID 564 (Q): H 8.098 8.098 8.106 -0.008 RESID 565 (A): N 125.117 125.117 121.970 3.147 RESID 565 (A): HA 4.093 4.093 3.865 0.228 RESID 565 (A): C 178.681 178.681 179.798 -1.117 RESID 565 (A): CA 55.324 55.324 54.681 0.643 RESID 565 (A): CB 19.312 19.312 18.140 1.171 RESID 565 (A): H 8.270 8.270 7.819 0.451 RESID 566 (L): N 117.217 117.217 116.535 0.682 RESID 566 (L): HA 3.581 3.581 3.929 -0.348 RESID 566 (L): C 178.409 178.409 178.828 -0.419 RESID 566 (L): CA 57.557 57.557 56.678 0.879 RESID 566 (L): CB 42.044 42.044 41.449 0.595 RESID 566 (L): H 8.170 8.170 7.723 0.447 RESID 567 (K): N 115.429 115.429 118.801 -3.372 RESID 567 (K): HA 3.928 3.928 4.238 -0.310 RESID 567 (K): C 177.809 177.809 178.048 -0.239 RESID 567 (K): CA 57.666 57.666 58.175 -0.509 RESID 567 (K): CB 32.714 32.714 32.046 0.668 RESID 567 (K): H 6.960 6.960 7.423 -0.463 RESID 568 (T): N 117.847 117.847 113.781 4.066 RESID 568 (T): HA 3.468 3.468 3.953 -0.485 RESID 568 (T): C 173.447 173.447 174.695 -1.248 RESID 568 (T): CA 65.620 65.620 64.659 0.961 RESID 568 (T): CB 69.080 69.080 69.218 -0.138 RESID 568 (T): H 8.024 8.024 7.803 0.221 RESID 569 (Y): N 118.409 118.409 120.207 -1.798 RESID 569 (Y): HA 4.900 4.900 4.871 0.029 RESID 569 (Y): CA 53.800 53.800 54.174 -0.374 RESID 569 (Y): CB 37.265 37.265 37.341 -0.076 RESID 569 (Y): H 7.690 7.690 7.450 0.240 RESID 570 (P): HA 4.507 4.507 4.386 0.121 RESID 570 (P): C 177.728 177.728 178.201 -0.473 RESID 570 (P): CA 62.297 62.297 62.062 0.235 RESID 570 (P): CB 33.572 33.572 32.815 0.757 RESID 571 (V): N 120.230 120.230 119.850 0.380 RESID 571 (V): HA 3.467 3.467 3.611 -0.144 RESID 571 (V): CA 65.214 65.214 64.282 0.932 RESID 571 (V): CB 32.035 32.035 32.077 -0.042 RESID 571 (V): H 8.601 8.601 8.481 0.120 RESID 572 (N): HA 4.477 4.477 4.683 -0.206 RESID 572 (N): C 175.194 175.194 175.574 -0.380 RESID 572 (N): CA 54.180 54.180 54.555 -0.375 RESID 572 (N): CB 36.964 36.964 38.518 -1.554 RESID 573 (T): N 119.345 119.345 117.970 1.375 RESID 573 (T): HA 4.255 4.255 4.470 -0.215 RESID 573 (T): CA 62.108 62.108 60.948 1.160 RESID 573 (T): CB 70.852 70.852 69.219 1.633 RESID 573 (T): H 7.721 7.721 7.409 0.312 RESID 574 (P): HA 4.286 4.286 4.314 -0.028 RESID 574 (P): C 176.938 176.938 177.222 -0.284 RESID 574 (P): CA 63.387 63.387 64.681 -1.294 RESID 574 (P): CB 31.720 31.720 31.935 -0.215 RESID 575 (E): N 118.953 118.953 115.787 3.166 RESID 575 (E): HA 4.044 4.044 4.367 -0.323 RESID 575 (E): C 176.475 176.475 177.795 -1.320 RESID 575 (E): CA 56.958 56.958 56.093 0.865 RESID 575 (E): CB 27.321 27.321 28.862 -1.541 RESID 575 (E): H 9.066 9.066 8.594 0.472 RESID 576 (R): N 116.246 116.246 121.495 -5.249 RESID 576 (R): HA 2.953 2.953 3.694 -0.741 RESID 576 (R): C 177.319 177.319 177.312 0.007 RESID 576 (R): CA 60.962 60.962 60.161 0.801 RESID 576 (R): CB 31.107 31.107 29.961 1.146 RESID 576 (R): H 7.048 7.048 7.407 -0.358 RESID 577 (W): N 114.935 114.935 116.235 -1.300 RESID 577 (W): HA 4.066 4.066 4.480 -0.414 RESID 577 (W): C 177.782 177.782 178.442 -0.660 RESID 577 (W): CA 60.690 60.690 59.016 1.674 RESID 577 (W): CB 28.396 28.396 28.952 -0.556 RESID 577 (W): H 8.238 8.238 8.037 0.201 RESID 578 (K): N 122.682 122.682 119.967 2.715 RESID 578 (K): HA 3.976 3.976 4.061 -0.085 RESID 578 (K): C 178.872 178.872 178.746 0.126 RESID 578 (K): CA 59.791 59.791 59.047 0.744 RESID 578 (K): CB 32.714 32.714 31.794 0.919 RESID 578 (K): H 7.686 7.686 7.819 -0.133 RESID 579 (K): N 118.732 118.732 119.859 -1.127 RESID 579 (K): HA 3.601 3.601 4.231 -0.630 RESID 579 (K): C 179.362 179.362 178.988 0.374 RESID 579 (K): CA 58.593 58.593 58.498 0.095 RESID 579 (K): CB 29.569 29.569 31.769 -2.200 RESID 579 (K): H 7.375 7.375 7.416 -0.041 RESID 580 (I): N 120.281 120.281 119.942 0.339 RESID 580 (I): HA 3.411 3.411 3.885 -0.474 RESID 580 (I): C 176.747 176.747 177.599 -0.852 RESID 580 (I): CA 65.892 65.892 64.864 1.028 RESID 580 (I): CB 37.617 37.617 37.832 -0.215 RESID 580 (I): H 8.206 8.206 7.842 0.364 RESID 581 (A): N 119.004 119.004 122.583 -3.579 RESID 581 (A): HA 4.209 4.209 4.082 0.127 RESID 581 (A): C 181.487 181.487 179.013 2.474 RESID 581 (A): CA 55.351 55.351 55.095 0.256 RESID 581 (A): CB 17.187 17.187 18.360 -1.173 RESID 581 (A): H 7.944 7.944 7.767 0.177 RESID 582 (E): N 117.557 117.557 117.711 -0.154 RESID 582 (E): HA 3.866 3.866 4.111 -0.245 RESID 582 (E): C 177.659 177.659 178.734 -1.075 RESID 582 (E): CA 58.613 58.613 58.364 0.249 RESID 582 (E): CB 29.223 29.223 29.727 -0.504 RESID 582 (E): H 7.722 7.722 7.661 0.061 RESID 583 (A): N 120.247 120.247 120.556 -0.309 RESID 583 (A): HA 4.330 4.330 4.258 0.071 RESID 583 (A): C 176.311 176.311 177.644 -1.333 RESID 583 (A): CA 52.533 52.533 53.838 -1.305 RESID 583 (A): CB 19.414 19.414 20.055 -0.641 RESID 583 (A): H 7.486 7.486 7.577 -0.091 RESID 584 (V): N 120.230 120.230 118.969 1.261 RESID 584 (V): HA 4.422 4.422 4.517 -0.095 RESID 584 (V): CA 59.330 59.330 58.709 0.621 RESID 584 (V): CB 31.681 31.681 33.183 -1.502 RESID 584 (V): H 7.486 7.486 7.671 -0.185 RESID 585 (P): HA 4.235 4.235 4.672 -0.437 RESID 585 (P): C 178.000 178.000 178.238 -0.238 RESID 585 (P): CA 64.095 64.095 62.836 1.259 RESID 585 (P): CB 31.666 31.666 32.143 -0.477 RESID 586 (G): N 111.258 111.258 111.926 -0.668 RESID 586 (G): C 174.077 174.077 174.395 -0.318 RESID 586 (G): CA 45.218 45.218 45.286 -0.069 RESID 586 (G): H 8.470 8.470 8.629 -0.159 RESID 587 (R): N 118.885 118.885 123.953 -5.068 RESID 587 (R): HA 4.888 4.888 4.275 0.613 RESID 587 (R): C 175.875 175.875 176.094 -0.219 RESID 587 (R): CA 52.327 52.327 54.679 -2.352 RESID 587 (R): CB 32.360 32.360 29.745 2.615 RESID 587 (R): H 7.588 7.588 7.821 -0.233 RESID 588 (T): N 111.905 111.905 116.491 -4.586 RESID 588 (T): HA 4.543 4.543 4.516 0.027 RESID 588 (T): C 176.502 176.502 175.681 0.821 RESID 588 (T): CA 60.335 60.335 61.161 -0.826 RESID 588 (T): CB 72.376 72.376 70.114 2.262 RESID 588 (T): H 8.919 8.919 8.491 0.428 RESID 589 (K): N 122.529 122.529 123.438 -0.909 RESID 589 (K): HA 3.936 3.936 4.168 -0.232 RESID 589 (K): C 177.945 177.945 178.456 -0.511 RESID 589 (K): CA 61.181 61.181 59.285 1.896 RESID 589 (K): CB 32.197 32.197 31.858 0.339 RESID 589 (K): H 9.076 9.076 8.699 0.377 RESID 590 (K): N 118.443 118.443 117.215 1.228 RESID 590 (K): HA 3.869 3.869 3.965 -0.096 RESID 590 (K): C 178.888 178.888 178.028 0.860 RESID 590 (K): CA 59.819 59.819 59.100 0.719 RESID 590 (K): CB 32.360 32.360 31.790 0.570 RESID 590 (K): H 8.199 8.199 8.334 -0.135 RESID 591 (D): N 120.281 120.281 121.399 -1.118 RESID 591 (D): HA 4.341 4.341 4.701 -0.360 RESID 591 (D): C 179.771 179.771 178.650 1.121 RESID 591 (D): CA 57.258 57.258 57.239 0.019 RESID 591 (D): CB 41.758 41.758 41.088 0.670 RESID 591 (D): H 7.806 7.806 7.899 -0.093 RESID 592 (C): N 118.153 118.153 119.394 -1.241 RESID 592 (C): HA 4.316 4.316 4.354 -0.038 RESID 592 (C): C 175.773 175.773 177.114 -1.341 RESID 592 (C): CA 64.939 64.939 63.860 1.079 RESID 592 (C): CB 27.048 27.048 27.523 -0.475 RESID 592 (C): H 8.551 8.551 7.992 0.559 RESID 593 (M): N 119.107 119.107 118.910 0.197 RESID 593 (M): HA 3.011 3.011 4.016 -1.005 RESID 593 (M): C 178.256 178.256 177.941 0.315 RESID 593 (M): CA 59.546 59.546 58.934 0.612 RESID 593 (M): CB 33.099 33.099 32.091 1.008 RESID 593 (M): H 8.226 8.226 8.306 -0.080 RESID 594 (K): N 120.230 120.230 120.665 -0.435 RESID 594 (K): HA 3.881 3.881 3.885 -0.004 RESID 594 (K): C 178.396 178.396 178.678 -0.282 RESID 594 (K): CA 59.355 59.355 60.139 -0.784 RESID 594 (K): CB 32.520 32.520 32.492 0.028 RESID 594 (K): H 7.947 7.947 8.277 -0.330 RESID 595 (R): N 119.498 119.498 118.985 0.513 RESID 595 (R): HA 3.863 3.863 3.976 -0.113 RESID 595 (R): C 177.728 177.728 178.512 -0.784 RESID 595 (R): CA 56.958 56.958 58.367 -1.409 RESID 595 (R): CB 29.432 29.432 29.406 0.026 RESID 595 (R): H 7.964 7.964 7.885 0.079 RESID 596 (Y): N 118.375 118.375 120.306 -1.931 RESID 596 (Y): HA 4.077 4.077 4.266 -0.189 RESID 596 (Y): C 176.072 176.072 177.215 -1.143 RESID 596 (Y): CA 61.219 61.219 60.712 0.507 RESID 596 (Y): CB 39.197 39.197 38.592 0.605 RESID 596 (Y): H 8.161 8.161 8.089 0.072 RESID 597 (K): N 117.932 117.932 119.730 -1.798 RESID 597 (K): HA 3.583 3.583 3.760 -0.177 RESID 597 (K): C 178.941 178.941 178.808 0.133 RESID 597 (K): CA 59.542 59.542 59.836 -0.293 RESID 597 (K): CB 32.002 32.002 32.140 -0.138 RESID 597 (K): H 7.709 7.709 7.984 -0.275 RESID 598 (E): N 118.153 118.153 119.291 -1.138 RESID 598 (E): HA 3.867 3.867 4.009 -0.142 RESID 598 (E): C 179.389 179.389 179.107 0.282 RESID 598 (E): CA 58.974 58.974 58.938 0.036 RESID 598 (E): CB 29.405 29.405 29.216 0.189 RESID 598 (E): H 7.709 7.709 7.754 -0.045 RESID 599 (L): N 121.286 121.286 119.834 1.452 RESID 599 (L): HA 3.983 3.983 3.919 0.064 RESID 599 (L): C 179.658 179.658 179.315 0.343 RESID 599 (L): CA 57.775 57.775 57.999 -0.224 RESID 599 (L): CB 41.350 41.350 41.645 -0.295 RESID 599 (L): H 8.044 8.044 8.104 -0.060 RESID 600 (V): N 119.583 119.583 118.340 1.243 RESID 600 (V): HA 3.486 3.486 3.517 -0.031 RESID 600 (V): C 178.899 178.899 177.416 1.483 RESID 600 (V): CA 66.056 66.056 66.364 -0.308 RESID 600 (V): CB 31.570 31.570 31.726 -0.156 RESID 600 (V): H 7.998 7.998 7.799 0.199 RESID 601 (E): N 119.073 119.073 118.612 0.461 RESID 601 (E): HA 3.935 3.935 4.109 -0.174 RESID 601 (E): C 178.931 178.931 179.157 -0.226 RESID 601 (E): CA 58.647 58.647 58.928 -0.281 RESID 601 (E): CB 29.037 29.037 29.655 -0.618 RESID 601 (E): H 7.795 7.795 7.598 0.197 RESID 602 (M): N 119.771 119.771 118.718 1.053 RESID 602 (M): HA 4.153 4.153 4.267 -0.114 RESID 602 (M): C 178.353 178.353 178.125 0.228 RESID 602 (M): CA 58.484 58.484 59.255 -0.771 RESID 602 (M): CB 32.433 32.433 32.656 -0.223 RESID 602 (M): H 7.910 7.910 8.358 -0.448 RESID 603 (V): N 120.332 120.332 121.611 -1.279 RESID 603 (V): HA 3.681 3.681 3.572 0.109 RESID 603 (V): C 178.203 178.203 177.869 0.334 RESID 603 (V): CA 65.588 65.588 67.055 -1.467 RESID 603 (V): CB 31.765 31.765 31.236 0.529 RESID 603 (V): H 7.792 7.792 7.772 0.020 RESID 604 (K): N 121.047 121.047 119.078 1.969 RESID 604 (K): HA 3.971 3.971 4.054 -0.083 RESID 604 (K): CA 58.867 58.867 59.422 -0.555 RESID 604 (K): CB 32.743 32.743 31.834 0.909 RESID 604 (K): H 7.855 7.855 7.654 0.201 RESID 605 (A): HA 4.167 4.167 4.110 0.057 RESID 605 (A): C 179.644 179.644 179.711 -0.067 RESID 605 (A): CA 54.071 54.071 55.029 -0.958 RESID 605 (A): CB 18.386 18.386 18.247 0.139 RESID 606 (K): N 120.077 120.077 117.924 2.153 RESID 606 (K): HA 4.092 4.092 4.013 0.079 RESID 606 (K): C 178.218 178.218 178.872 -0.654 RESID 606 (K): CA 57.993 57.993 58.973 -0.980 RESID 606 (K): CB 32.333 32.333 32.349 -0.016 RESID 606 (K): H 7.967 7.967 7.969 -0.002 RESID 607 (K): N 120.979 120.979 120.464 0.515 RESID 607 (K): HA 4.105 4.105 4.109 -0.004 RESID 607 (K): C 177.864 177.864 178.578 -0.714 RESID 607 (K): CA 57.993 57.993 58.947 -0.954 RESID 607 (K): CB 32.496 32.496 32.133 0.363 RESID 607 (K): H 8.013 8.013 7.978 0.035 RESID 608 (A): N 122.801 122.801 120.916 1.885 RESID 608 (A): HA 4.160 4.160 4.029 0.131 RESID 608 (A): C 179.035 179.035 179.088 -0.053 RESID 608 (A): CA 53.744 53.744 55.112 -1.368 RESID 608 (A): CB 18.440 18.440 18.249 0.191 RESID 608 (A): H 8.034 8.034 7.719 0.315 RESID 609 (A): N 121.524 121.524 119.513 2.011 RESID 609 (A): HA 4.194 4.194 4.074 0.120 RESID 609 (A): C 179.062 179.062 180.006 -0.944 RESID 609 (A): CA 53.635 53.635 54.559 -0.924 RESID 609 (A): CB 18.495 18.495 18.334 0.161 RESID 609 (A): H 7.930 7.930 7.694 0.236 RESID 610 (Q): N 118.289 118.289 117.604 0.685 RESID 610 (Q): HA 4.149 4.149 4.194 -0.045 RESID 610 (Q): C 177.230 177.230 178.264 -1.034 RESID 610 (Q): CA 57.040 57.040 58.488 -1.448 RESID 610 (Q): CB 28.928 28.928 29.022 -0.094 RESID 610 (Q): H 7.996 7.996 7.888 0.108 RESID 611 (E): N 120.690 120.690 120.186 0.504 RESID 611 (E): HA 4.098 4.098 4.033 0.065 RESID 611 (E): C 177.237 177.237 179.197 -1.960 RESID 611 (E): CA 57.775 57.775 59.542 -1.767 RESID 611 (E): CB 29.854 29.854 29.590 0.264 RESID 611 (E): H 8.156 8.156 8.065 0.091 RESID 612 (Q): N 119.771 119.771 117.597 2.174 RESID 612 (Q): HA 4.186 4.186 4.134 0.052 RESID 612 (Q): C 176.949 176.949 178.862 -1.913 RESID 612 (Q): CA 56.945 56.945 58.413 -1.468 RESID 612 (Q): CB 28.887 28.887 28.266 0.621 RESID 612 (Q): H 8.041 8.041 7.824 0.217 RESID 613 (V): N 120.724 120.724 120.322 0.402 RESID 613 (V): HA 3.901 3.901 3.732 0.169 RESID 613 (V): C 177.118 177.118 178.139 -1.021 RESID 613 (V): CA 63.714 63.714 66.285 -2.571 RESID 613 (V): CB 32.151 32.151 31.482 0.669 RESID 613 (V): H 7.857 7.857 7.608 0.249 RESID 614 (L): N 124.095 124.095 121.396 2.699 RESID 614 (L): HA 4.201 4.201 4.249 -0.048 RESID 614 (L): C 177.918 177.918 178.725 -0.807 RESID 614 (L): CA 56.032 56.032 57.328 -1.296 RESID 614 (L): CB 42.085 42.085 41.768 0.317 RESID 614 (L): H 8.105 8.105 8.041 0.064 RESID 615 (N): N 118.783 118.783 117.945 0.838 RESID 615 (N): HA 4.548 4.548 4.446 0.102 RESID 615 (N): C 175.745 175.745 176.874 -1.129 RESID 615 (N): CA 54.125 54.125 55.659 -1.534 RESID 615 (N): CB 38.587 38.587 38.352 0.235 RESID 615 (N): H 8.282 8.282 8.371 -0.089 RESID 616 (A): N 123.857 123.857 120.880 2.977 RESID 616 (A): HA 4.223 4.223 4.321 -0.098 RESID 616 (A): C 178.327 178.327 180.019 -1.692 RESID 616 (A): CA 53.280 53.280 54.457 -1.177 RESID 616 (A): CB 18.876 18.876 19.036 -0.160 RESID 616 (A): H 8.098 8.098 7.704 0.394 RESID 617 (S): N 114.101 114.101 112.871 1.230 RESID 617 (S): HA 4.337 4.337 4.317 0.020 RESID 617 (S): C 178.463 178.463 176.144 2.319 RESID 617 (S): CA 58.865 58.865 59.789 -0.924 RESID 617 (S): CB 63.659 63.659 63.193 0.466 RESID 617 (S): H 8.098 8.098 8.169 -0.071 RESID 618 (R): N 122.410 122.410 122.624 -0.214 RESID 618 (R): HA 4.267 4.267 4.122 0.145 RESID 618 (R): C 175.902 175.902 177.397 -1.495 RESID 618 (R): CA 56.195 56.195 57.939 -1.744 RESID 618 (R): CB 30.604 30.604 30.284 0.320 RESID 618 (R): H 8.012 8.012 7.616 0.396 RESID 619 (A): N 124.555 124.555 122.777 1.778 RESID 619 (A): HA 4.228 4.228 4.354 -0.126 RESID 619 (A): C 177.455 177.455 176.921 0.534 RESID 619 (A): CA 52.491 52.491 51.292 1.199 RESID 619 (A): CB 19.203 19.203 17.544 1.659 RESID 619 (A): H 8.039 8.039 7.384 0.655 RESID 620 (K): N 121.286 121.286 120.337 0.949 RESID 620 (K): HA 4.233 4.233 4.343 -0.110 RESID 620 (K): C 175.548 175.548 175.947 -0.399 RESID 620 (K): CA 56.304 56.304 55.767 0.536 RESID 620 (K): CB 32.974 32.974 32.803 0.171 RESID 620 (K): H 8.139 8.139 7.524 0.615 N HA C CA CB H RESID 553 (P): ----- 0.145 1.172 0.770 -0.094 ----- RESID 554 (W): 4.371 -0.181 1.312 0.911 -0.138 0.653 RESID 555 (T): -1.234 0.145 0.183 -1.064 1.421 0.718 RESID 556 (T): 0.554 -0.079 0.432 -0.462 0.111 0.264 RESID 557 (E): 0.500 -0.121 0.597 0.999 0.207 -0.238 RESID 558 (E): 0.167 -0.253 -0.157 1.252 1.751 0.022 RESID 559 (Q): -0.305 -0.167 0.279 0.856 -0.596 0.228 RESID 560 (K): -1.224 -0.056 0.935 0.579 0.245 0.313 RESID 561 (L): -0.686 0.076 1.598 0.793 0.026 0.086 RESID 562 (L): 1.177 -0.071 -1.331 -0.043 0.518 0.520 RESID 563 (E): 0.042 -0.062 0.976 1.084 -0.005 0.471 RESID 564 (Q): -1.630 -0.034 0.642 0.132 0.445 -0.008 RESID 565 (A): 3.147 0.228 -1.117 0.643 1.171 0.451 RESID 566 (L): 0.682 -0.348 -0.419 0.879 0.595 0.447 RESID 567 (K): -3.372 -0.310 -0.239 -0.509 0.668 -0.463 RESID 568 (T): 4.066 -0.485 -1.248 0.961 -0.138 0.221 RESID 569 (Y): -1.798 0.029 ----- -0.374 -0.076 0.240 RESID 570 (P): ----- 0.121 -0.473 0.235 0.757 ----- RESID 571 (V): 0.380 -0.144 ----- 0.932 -0.042 0.120 RESID 572 (N): ----- -0.206 -0.380 -0.375 -1.554 ----- RESID 573 (T): 1.375 -0.215 ----- 1.160 1.633 0.312 RESID 574 (P): ----- -0.028 -0.284 -1.294 -0.215 ----- RESID 575 (E): 3.166 -0.323 -1.320 0.865 -1.541 0.472 RESID 576 (R): -5.249 -0.741 0.007 0.801 1.146 -0.358 RESID 577 (W): -1.300 -0.414 -0.660 1.674 -0.556 0.201 RESID 578 (K): 2.715 -0.085 0.126 0.744 0.919 -0.133 RESID 579 (K): -1.127 -0.630 0.374 0.095 -2.200 -0.041 RESID 580 (I): 0.339 -0.474 -0.852 1.028 -0.215 0.364 RESID 581 (A): -3.579 0.127 2.474 0.256 -1.173 0.177 RESID 582 (E): -0.154 -0.245 -1.075 0.249 -0.504 0.061 RESID 583 (A): -0.309 0.071 -1.333 -1.305 -0.641 -0.091 RESID 584 (V): 1.261 -0.095 ----- 0.621 -1.502 -0.185 RESID 585 (P): ----- -0.437 -0.238 1.259 -0.477 ----- RESID 586 (G): -0.668 ----- -0.318 -0.069 ----- -0.159 RESID 587 (R): -5.068 0.613 -0.219 -2.352 2.615 -0.233 RESID 588 (T): -4.586 0.027 0.821 -0.826 2.262 0.428 RESID 589 (K): -0.909 -0.232 -0.511 1.896 0.339 0.377 RESID 590 (K): 1.228 -0.096 0.860 0.719 0.570 -0.135 RESID 591 (D): -1.118 -0.360 1.121 0.019 0.670 -0.093 RESID 592 (C): -1.241 -0.038 -1.341 1.079 -0.475 0.559 RESID 593 (M): 0.197 -1.005 0.315 0.612 1.008 -0.080 RESID 594 (K): -0.435 -0.004 -0.282 -0.784 0.028 -0.330 RESID 595 (R): 0.513 -0.113 -0.784 -1.409 0.026 0.079 RESID 596 (Y): -1.931 -0.189 -1.143 0.507 0.605 0.072 RESID 597 (K): -1.798 -0.177 0.133 -0.293 -0.138 -0.275 RESID 598 (E): -1.138 -0.142 0.282 0.036 0.189 -0.045 RESID 599 (L): 1.452 0.064 0.343 -0.224 -0.295 -0.060 RESID 600 (V): 1.243 -0.031 1.483 -0.308 -0.156 0.199 RESID 601 (E): 0.461 -0.174 -0.226 -0.281 -0.618 0.197 RESID 602 (M): 1.053 -0.114 0.228 -0.771 -0.223 -0.448 RESID 603 (V): -1.279 0.109 0.334 -1.467 0.529 0.020 RESID 604 (K): 1.969 -0.083 ----- -0.555 0.909 0.201 RESID 605 (A): ----- 0.057 -0.067 -0.958 0.139 ----- RESID 606 (K): 2.153 0.079 -0.654 -0.980 -0.016 -0.002 RESID 607 (K): 0.515 -0.004 -0.714 -0.954 0.363 0.035 RESID 608 (A): 1.885 0.131 -0.053 -1.368 0.191 0.315 RESID 609 (A): 2.011 0.120 -0.944 -0.924 0.161 0.236 RESID 610 (Q): 0.685 -0.045 -1.034 -1.448 -0.094 0.108 RESID 611 (E): 0.504 0.065 -1.960 -1.767 0.264 0.091 RESID 612 (Q): 2.174 0.052 -1.913 -1.468 0.621 0.217 RESID 613 (V): 0.402 0.169 -1.021 -2.571 0.669 0.249 RESID 614 (L): 2.699 -0.048 -0.807 -1.296 0.317 0.064 RESID 615 (N): 0.838 0.102 -1.129 -1.534 0.235 -0.089 RESID 616 (A): 2.977 -0.098 -1.692 -1.177 -0.160 0.394 RESID 617 (S): 1.230 0.020 2.319 -0.924 0.466 -0.071 RESID 618 (R): -0.214 0.145 -1.495 -1.744 0.320 0.396 RESID 619 (A): 1.778 -0.126 0.534 1.199 1.659 0.655 RESID 620 (K): 0.949 -0.110 -0.399 0.536 0.171 0.615 DATA CS_STAT_INFO N RMS: 1.983 ppm Count: 63 Average Difference: -0.190 +/- 1.990 ppm DATA CS_STAT_INFO HA RMS: 0.260 ppm Count: 70 Average Difference: 0.088 +/- 0.247 ppm DATA CS_STAT_INFO C RMS: 0.975 ppm Count: 63 Average Difference: 0.158 +/- 0.970 ppm DATA CS_STAT_INFO CA RMS: 1.030 ppm Count: 69 Average Difference: 0.115 +/- 1.031 ppm DATA CS_STAT_INFO CB RMS: 0.847 ppm Count: 68 Average Difference: -0.191 +/- 0.831 ppm DATA CS_STAT_INFO HN RMS: 0.307 ppm Count: 63 Average Difference: -0.136 +/- 0.277 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 552 (T): N 120.945 120.945 120.683 0.262 RESID 552 (T): HA 4.505 4.505 4.658 -0.153 RESID 552 (T): CA 59.439 59.439 59.151 0.288 RESID 552 (T): CB 69.599 69.599 69.921 -0.323 RESID 552 (T): H 8.265 8.265 7.666 0.599 RESID 553 (P): HA 4.485 4.485 4.587 -0.102 RESID 553 (P): C 176.938 176.938 176.060 0.878 RESID 553 (P): CA 63.114 63.114 61.583 1.531 RESID 553 (P): CB 32.184 32.184 33.178 -0.994 RESID 554 (W): N 124.095 124.095 119.616 4.479 RESID 554 (W): HA 4.341 4.341 4.633 -0.292 RESID 554 (W): C 178.191 178.191 177.317 0.874 RESID 554 (W): CA 58.484 58.484 57.137 1.347 RESID 554 (W): CB 28.356 28.356 28.346 0.011 RESID 554 (W): H 8.989 8.989 8.416 0.573 RESID 555 (T): N 115.804 115.804 117.545 -1.741 RESID 555 (T): HA 4.653 4.653 4.671 -0.018 RESID 555 (T): C 176.011 176.011 175.929 0.082 RESID 555 (T): CA 60.145 60.145 61.063 -0.918 RESID 555 (T): CB 71.749 71.749 70.748 1.001 RESID 555 (T): H 8.800 8.800 8.698 0.102 RESID 556 (T): N 116.791 116.791 115.860 0.931 RESID 556 (T): HA 3.934 3.934 4.054 -0.120 RESID 556 (T): C 176.992 176.992 176.340 0.652 RESID 556 (T): CA 66.329 66.329 66.810 -0.481 RESID 556 (T): CB 68.616 68.616 68.613 0.003 RESID 556 (T): H 8.866 8.866 8.545 0.321 RESID 557 (E): N 121.303 121.303 121.342 -0.039 RESID 557 (E): HA 4.006 4.006 4.052 -0.046 RESID 557 (E): C 179.310 179.310 178.860 0.450 RESID 557 (E): CA 60.226 60.226 59.283 0.943 RESID 557 (E): CB 29.155 29.155 28.932 0.223 RESID 557 (E): H 8.538 8.538 8.014 0.524 RESID 558 (E): N 119.737 119.737 119.419 0.318 RESID 558 (E): HA 3.915 3.915 4.090 -0.175 RESID 558 (E): C 178.844 178.844 179.182 -0.338 RESID 558 (E): CA 60.009 60.009 59.565 0.444 RESID 558 (E): CB 31.434 31.434 29.130 2.304 RESID 558 (E): H 7.831 7.831 8.167 -0.336 RESID 559 (Q): N 119.328 119.328 120.152 -0.824 RESID 559 (Q): HA 4.117 4.117 4.265 -0.148 RESID 559 (Q): C 178.155 178.155 178.212 -0.057 RESID 559 (Q): CA 59.355 59.355 58.725 0.630 RESID 559 (Q): CB 27.985 27.985 28.394 -0.409 RESID 559 (Q): H 8.608 8.608 8.131 0.477 RESID 560 (K): N 119.311 119.311 120.301 -0.990 RESID 560 (K): HA 4.105 4.105 4.113 -0.008 RESID 560 (K): C 179.880 179.880 179.263 0.617 RESID 560 (K): CA 59.737 59.737 59.571 0.166 RESID 560 (K): CB 32.061 32.061 32.414 -0.353 RESID 560 (K): H 8.000 8.000 7.914 0.086 RESID 561 (L): N 120.026 120.026 119.564 0.462 RESID 561 (L): HA 4.126 4.126 4.051 0.075 RESID 561 (L): C 180.452 180.452 179.177 1.275 RESID 561 (L): CA 58.320 58.320 57.630 0.690 RESID 561 (L): CB 41.813 41.813 41.647 0.166 RESID 561 (L): H 7.814 7.814 8.088 -0.274 RESID 562 (L): N 122.427 122.427 121.585 0.842 RESID 562 (L): HA 3.996 3.996 4.115 -0.119 RESID 562 (L): C 177.428 177.428 178.211 -0.783 RESID 562 (L): CA 58.429 58.429 58.544 -0.115 RESID 562 (L): CB 41.867 41.867 41.910 -0.043 RESID 562 (L): H 8.374 8.374 8.252 0.122 RESID 563 (E): N 117.574 117.574 117.353 0.221 RESID 563 (E): HA 3.839 3.839 3.919 -0.080 RESID 563 (E): C 179.907 179.907 179.174 0.733 RESID 563 (E): CA 60.145 60.145 59.158 0.987 RESID 563 (E): CB 29.405 29.405 29.350 0.055 RESID 563 (E): H 8.541 8.541 8.038 0.503 RESID 564 (Q): N 117.659 117.659 119.582 -1.923 RESID 564 (Q): HA 4.003 4.003 4.073 -0.070 RESID 564 (Q): C 178.490 178.490 177.774 0.716 RESID 564 (Q): CA 58.375 58.375 58.292 0.083 RESID 564 (Q): CB 28.507 28.507 28.231 0.276 RESID 564 (Q): H 8.098 8.098 8.053 0.045 RESID 565 (A): N 125.117 125.117 122.021 3.096 RESID 565 (A): HA 4.093 4.093 3.915 0.178 RESID 565 (A): C 178.681 178.681 179.962 -1.281 RESID 565 (A): CA 55.324 55.324 54.599 0.725 RESID 565 (A): CB 19.312 19.312 18.207 1.105 RESID 565 (A): H 8.270 8.270 7.757 0.513 RESID 566 (L): N 117.217 117.217 117.739 -0.522 RESID 566 (L): HA 3.581 3.581 3.911 -0.330 RESID 566 (L): C 178.409 178.409 179.024 -0.615 RESID 566 (L): CA 57.557 57.557 56.801 0.756 RESID 566 (L): CB 42.044 42.044 41.541 0.503 RESID 566 (L): H 8.170 8.170 8.342 -0.172 RESID 567 (K): N 115.429 115.429 119.823 -4.394 RESID 567 (K): HA 3.928 3.928 4.235 -0.307 RESID 567 (K): C 177.809 177.809 177.949 -0.140 RESID 567 (K): CA 57.666 57.666 58.369 -0.703 RESID 567 (K): CB 32.714 32.714 32.250 0.464 RESID 567 (K): H 6.960 6.960 7.449 -0.489 RESID 568 (T): N 117.847 117.847 114.713 3.134 RESID 568 (T): HA 3.468 3.468 3.947 -0.479 RESID 568 (T): C 173.447 173.447 174.810 -1.363 RESID 568 (T): CA 65.620 65.620 64.998 0.622 RESID 568 (T): CB 69.080 69.080 69.084 -0.004 RESID 568 (T): H 8.024 8.024 7.822 0.202 RESID 569 (Y): N 118.409 118.409 120.541 -2.132 RESID 569 (Y): HA 4.900 4.900 4.923 -0.023 RESID 569 (Y): CA 53.800 53.800 54.175 -0.375 RESID 569 (Y): CB 37.265 37.265 37.608 -0.344 RESID 569 (Y): H 7.690 7.690 7.441 0.249 RESID 570 (P): HA 4.507 4.507 4.578 -0.071 RESID 570 (P): C 177.728 177.728 178.472 -0.744 RESID 570 (P): CA 62.297 62.297 61.831 0.466 RESID 570 (P): CB 33.572 33.572 33.082 0.490 RESID 571 (V): N 120.230 120.230 119.080 1.150 RESID 571 (V): HA 3.467 3.467 3.598 -0.131 RESID 571 (V): CA 65.214 65.214 64.746 0.468 RESID 571 (V): CB 32.035 32.035 31.903 0.132 RESID 571 (V): H 8.601 8.601 8.647 -0.046 RESID 572 (N): HA 4.477 4.477 4.627 -0.150 RESID 572 (N): C 175.194 175.194 175.305 -0.111 RESID 572 (N): CA 54.180 54.180 54.772 -0.592 RESID 572 (N): CB 36.964 36.964 38.518 -1.554 RESID 573 (T): N 119.345 119.345 117.995 1.350 RESID 573 (T): HA 4.255 4.255 4.455 -0.200 RESID 573 (T): CA 62.108 62.108 60.875 1.233 RESID 573 (T): CB 70.852 70.852 69.240 1.611 RESID 573 (T): H 7.721 7.721 7.513 0.208 RESID 574 (P): HA 4.286 4.286 4.354 -0.068 RESID 574 (P): C 176.938 176.938 177.193 -0.255 RESID 574 (P): CA 63.387 63.387 64.727 -1.340 RESID 574 (P): CB 31.720 31.720 31.954 -0.234 RESID 575 (E): N 118.953 118.953 118.120 0.833 RESID 575 (E): HA 4.044 4.044 4.532 -0.488 RESID 575 (E): C 176.475 176.475 176.910 -0.435 RESID 575 (E): CA 56.958 56.958 55.115 1.843 RESID 575 (E): CB 27.321 27.321 28.406 -1.085 RESID 575 (E): H 9.066 9.066 8.504 0.562 RESID 576 (R): N 116.246 116.246 121.655 -5.409 RESID 576 (R): HA 2.953 2.953 3.760 -0.807 RESID 576 (R): C 177.319 177.319 177.324 -0.005 RESID 576 (R): CA 60.962 60.962 60.487 0.475 RESID 576 (R): CB 31.107 31.107 30.055 1.052 RESID 576 (R): H 7.048 7.048 7.376 -0.328 RESID 577 (W): N 114.935 114.935 117.773 -2.838 RESID 577 (W): HA 4.066 4.066 4.428 -0.362 RESID 577 (W): C 177.782 177.782 178.528 -0.746 RESID 577 (W): CA 60.690 60.690 59.401 1.290 RESID 577 (W): CB 28.396 28.396 28.795 -0.399 RESID 577 (W): H 8.238 8.238 8.101 0.137 RESID 578 (K): N 122.682 122.682 118.561 4.121 RESID 578 (K): HA 3.976 3.976 4.008 -0.032 RESID 578 (K): C 178.872 178.872 178.958 -0.086 RESID 578 (K): CA 59.791 59.791 59.093 0.698 RESID 578 (K): CB 32.714 32.714 31.530 1.184 RESID 578 (K): H 7.686 7.686 8.256 -0.570 RESID 579 (K): N 118.732 118.732 118.739 -0.007 RESID 579 (K): HA 3.601 3.601 4.335 -0.734 RESID 579 (K): C 179.362 179.362 179.044 0.318 RESID 579 (K): CA 58.593 58.593 58.201 0.392 RESID 579 (K): CB 29.569 29.569 31.975 -2.406 RESID 579 (K): H 7.375 7.375 7.538 -0.163 RESID 580 (I): N 120.281 120.281 120.444 -0.163 RESID 580 (I): HA 3.411 3.411 3.850 -0.439 RESID 580 (I): C 176.747 176.747 177.622 -0.875 RESID 580 (I): CA 65.892 65.892 64.895 0.996 RESID 580 (I): CB 37.617 37.617 37.733 -0.116 RESID 580 (I): H 8.206 8.206 7.878 0.328 RESID 581 (A): N 119.004 119.004 122.825 -3.821 RESID 581 (A): HA 4.209 4.209 4.029 0.180 RESID 581 (A): C 181.487 181.487 178.736 2.751 RESID 581 (A): CA 55.351 55.351 55.509 -0.158 RESID 581 (A): CB 17.187 17.187 18.497 -1.310 RESID 581 (A): H 7.944 7.944 7.846 0.098 RESID 582 (E): N 117.557 117.557 117.238 0.319 RESID 582 (E): HA 3.866 3.866 4.154 -0.288 RESID 582 (E): C 177.659 177.659 178.298 -0.639 RESID 582 (E): CA 58.613 58.613 58.127 0.486 RESID 582 (E): CB 29.223 29.223 29.640 -0.417 RESID 582 (E): H 7.722 7.722 7.653 0.069 RESID 583 (A): N 120.247 120.247 121.352 -1.105 RESID 583 (A): HA 4.330 4.330 4.258 0.072 RESID 583 (A): C 176.311 176.311 177.833 -1.522 RESID 583 (A): CA 52.533 52.533 53.813 -1.280 RESID 583 (A): CB 19.414 19.414 20.196 -0.782 RESID 583 (A): H 7.486 7.486 7.661 -0.175 RESID 584 (V): N 120.230 120.230 120.652 -0.422 RESID 584 (V): HA 4.422 4.422 4.495 -0.073 RESID 584 (V): CA 59.330 59.330 58.633 0.697 RESID 584 (V): CB 31.681 31.681 32.932 -1.251 RESID 584 (V): H 7.486 7.486 7.793 -0.307 RESID 585 (P): HA 4.235 4.235 4.553 -0.318 RESID 585 (P): C 178.000 178.000 177.927 0.073 RESID 585 (P): CA 64.095 64.095 62.823 1.272 RESID 585 (P): CB 31.666 31.666 32.413 -0.747 RESID 586 (G): N 111.258 111.258 109.027 2.231 RESID 586 (G): C 174.077 174.077 174.336 -0.259 RESID 586 (G): CA 45.218 45.218 45.255 -0.037 RESID 586 (G): H 8.470 8.470 8.535 -0.065 RESID 587 (R): N 118.885 118.885 120.825 -1.940 RESID 587 (R): HA 4.888 4.888 4.615 0.273 RESID 587 (R): C 175.875 175.875 175.819 0.056 RESID 587 (R): CA 52.327 52.327 53.479 -1.152 RESID 587 (R): CB 32.360 32.360 31.320 1.040 RESID 587 (R): H 7.588 7.588 7.606 -0.018 RESID 588 (T): N 111.905 111.905 113.741 -1.836 RESID 588 (T): HA 4.543 4.543 4.662 -0.119 RESID 588 (T): C 176.502 176.502 175.258 1.244 RESID 588 (T): CA 60.335 60.335 60.642 -0.306 RESID 588 (T): CB 72.376 72.376 70.712 1.664 RESID 588 (T): H 8.919 8.919 8.396 0.523 RESID 589 (K): N 122.529 122.529 122.200 0.329 RESID 589 (K): HA 3.936 3.936 4.252 -0.316 RESID 589 (K): C 177.945 177.945 178.548 -0.603 RESID 589 (K): CA 61.181 61.181 58.881 2.300 RESID 589 (K): CB 32.197 32.197 31.827 0.370 RESID 589 (K): H 9.076 9.076 8.728 0.348 RESID 590 (K): N 118.443 118.443 116.764 1.679 RESID 590 (K): HA 3.869 3.869 3.952 -0.083 RESID 590 (K): C 178.888 178.888 178.071 0.817 RESID 590 (K): CA 59.819 59.819 59.270 0.549 RESID 590 (K): CB 32.360 32.360 31.770 0.590 RESID 590 (K): H 8.199 8.199 8.234 -0.035 RESID 591 (D): N 120.281 120.281 121.182 -0.901 RESID 591 (D): HA 4.341 4.341 4.656 -0.315 RESID 591 (D): C 179.771 179.771 178.631 1.140 RESID 591 (D): CA 57.258 57.258 57.409 -0.151 RESID 591 (D): CB 41.758 41.758 40.664 1.094 RESID 591 (D): H 7.806 7.806 8.010 -0.204 RESID 592 (C): N 118.153 118.153 118.083 0.070 RESID 592 (C): HA 4.316 4.316 4.243 0.073 RESID 592 (C): C 175.773 175.773 176.377 -0.604 RESID 592 (C): CA 64.939 64.939 63.412 1.527 RESID 592 (C): CB 27.048 27.048 27.083 -0.035 RESID 592 (C): H 8.551 8.551 7.954 0.597 RESID 593 (M): N 119.107 119.107 119.972 -0.865 RESID 593 (M): HA 3.011 3.011 3.920 -0.909 RESID 593 (M): C 178.256 178.256 178.064 0.192 RESID 593 (M): CA 59.546 59.546 59.344 0.202 RESID 593 (M): CB 33.099 33.099 32.095 1.004 RESID 593 (M): H 8.226 8.226 7.751 0.475 RESID 594 (K): N 120.230 120.230 118.792 1.438 RESID 594 (K): HA 3.881 3.881 4.011 -0.130 RESID 594 (K): C 178.396 178.396 179.216 -0.820 RESID 594 (K): CA 59.355 59.355 58.990 0.365 RESID 594 (K): CB 32.520 32.520 31.686 0.834 RESID 594 (K): H 7.947 7.947 8.057 -0.110 RESID 595 (R): N 119.498 119.498 119.654 -0.156 RESID 595 (R): HA 3.863 3.863 3.911 -0.048 RESID 595 (R): C 177.728 177.728 178.405 -0.677 RESID 595 (R): CA 56.958 56.958 58.262 -1.304 RESID 595 (R): CB 29.432 29.432 29.270 0.162 RESID 595 (R): H 7.964 7.964 7.986 -0.022 RESID 596 (Y): N 118.375 118.375 120.191 -1.816 RESID 596 (Y): HA 4.077 4.077 4.175 -0.098 RESID 596 (Y): C 176.072 176.072 177.350 -1.278 RESID 596 (Y): CA 61.219 61.219 60.825 0.394 RESID 596 (Y): CB 39.197 39.197 38.469 0.728 RESID 596 (Y): H 8.161 8.161 7.917 0.244 RESID 597 (K): N 117.932 117.932 119.415 -1.483 RESID 597 (K): HA 3.583 3.583 3.705 -0.122 RESID 597 (K): C 178.941 178.941 178.745 0.196 RESID 597 (K): CA 59.542 59.542 59.872 -0.330 RESID 597 (K): CB 32.002 32.002 32.155 -0.153 RESID 597 (K): H 7.709 7.709 8.093 -0.384 RESID 598 (E): N 118.153 118.153 118.781 -0.628 RESID 598 (E): HA 3.867 3.867 4.023 -0.156 RESID 598 (E): C 179.389 179.389 179.264 0.125 RESID 598 (E): CA 58.974 58.974 58.861 0.113 RESID 598 (E): CB 29.405 29.405 29.205 0.200 RESID 598 (E): H 7.709 7.709 7.650 0.059 RESID 599 (L): N 121.286 121.286 120.414 0.872 RESID 599 (L): HA 3.983 3.983 4.000 -0.017 RESID 599 (L): C 179.658 179.658 179.048 0.610 RESID 599 (L): CA 57.775 57.775 57.907 -0.132 RESID 599 (L): CB 41.350 41.350 41.701 -0.351 RESID 599 (L): H 8.044 8.044 8.136 -0.092 RESID 600 (V): N 119.583 119.583 118.826 0.757 RESID 600 (V): HA 3.486 3.486 3.599 -0.113 RESID 600 (V): C 178.899 178.899 177.656 1.243 RESID 600 (V): CA 66.056 66.056 65.971 0.085 RESID 600 (V): CB 31.570 31.570 31.312 0.258 RESID 600 (V): H 7.998 7.998 7.988 0.010 RESID 601 (E): N 119.073 119.073 119.687 -0.614 RESID 601 (E): HA 3.935 3.935 4.033 -0.098 RESID 601 (E): C 178.931 178.931 179.021 -0.090 RESID 601 (E): CA 58.647 58.647 59.027 -0.380 RESID 601 (E): CB 29.037 29.037 29.078 -0.040 RESID 601 (E): H 7.795 7.795 7.811 -0.016 RESID 602 (M): N 119.771 119.771 119.355 0.416 RESID 602 (M): HA 4.153 4.153 4.156 -0.003 RESID 602 (M): C 178.353 178.353 178.849 -0.496 RESID 602 (M): CA 58.484 58.484 59.136 -0.652 RESID 602 (M): CB 32.433 32.433 32.967 -0.534 RESID 602 (M): H 7.910 7.910 7.964 -0.054 RESID 603 (V): N 120.332 120.332 116.519 3.813 RESID 603 (V): HA 3.681 3.681 3.690 -0.009 RESID 603 (V): C 178.203 178.203 177.722 0.481 RESID 603 (V): CA 65.588 65.588 66.297 -0.709 RESID 603 (V): CB 31.765 31.765 31.294 0.471 RESID 603 (V): H 7.792 7.792 8.095 -0.303 RESID 604 (K): N 121.047 121.047 119.958 1.089 RESID 604 (K): HA 3.971 3.971 4.107 -0.136 RESID 604 (K): CA 58.867 58.867 59.092 -0.225 RESID 604 (K): CB 32.743 32.743 32.205 0.538 RESID 604 (K): H 7.855 7.855 7.685 0.170 RESID 605 (A): HA 4.167 4.167 4.176 -0.009 RESID 605 (A): C 179.644 179.644 179.232 0.412 RESID 605 (A): CA 54.071 54.071 55.099 -1.028 RESID 605 (A): CB 18.386 18.386 18.303 0.083 RESID 606 (K): N 120.077 120.077 118.460 1.617 RESID 606 (K): HA 4.092 4.092 4.059 0.033 RESID 606 (K): C 178.218 178.218 178.572 -0.354 RESID 606 (K): CA 57.993 57.993 59.224 -1.231 RESID 606 (K): CB 32.333 32.333 32.543 -0.210 RESID 606 (K): H 7.967 7.967 8.100 -0.133 RESID 607 (K): N 120.979 120.979 120.069 0.910 RESID 607 (K): HA 4.105 4.105 4.047 0.058 RESID 607 (K): C 177.864 177.864 178.546 -0.682 RESID 607 (K): CA 57.993 57.993 58.715 -0.722 RESID 607 (K): CB 32.496 32.496 31.931 0.565 RESID 607 (K): H 8.013 8.013 7.820 0.193 RESID 608 (A): N 122.801 122.801 120.883 1.918 RESID 608 (A): HA 4.160 4.160 4.117 0.043 RESID 608 (A): C 179.035 179.035 179.618 -0.583 RESID 608 (A): CA 53.744 53.744 54.909 -1.165 RESID 608 (A): CB 18.440 18.440 17.951 0.489 RESID 608 (A): H 8.034 8.034 7.890 0.144 RESID 609 (A): N 121.524 121.524 120.730 0.794 RESID 609 (A): HA 4.194 4.194 4.041 0.153 RESID 609 (A): C 179.062 179.062 179.746 -0.684 RESID 609 (A): CA 53.635 53.635 54.969 -1.334 RESID 609 (A): CB 18.495 18.495 18.270 0.225 RESID 609 (A): H 7.930 7.930 8.024 -0.094 RESID 610 (Q): N 118.289 118.289 118.227 0.062 RESID 610 (Q): HA 4.149 4.149 4.103 0.046 RESID 610 (Q): C 177.230 177.230 178.236 -1.006 RESID 610 (Q): CA 57.040 57.040 58.196 -1.156 RESID 610 (Q): CB 28.928 28.928 28.544 0.384 RESID 610 (Q): H 7.996 7.996 7.950 0.046 RESID 611 (E): N 120.690 120.690 120.399 0.291 RESID 611 (E): HA 4.098 4.098 4.001 0.097 RESID 611 (E): C 177.237 177.237 178.815 -1.578 RESID 611 (E): CA 57.775 57.775 59.605 -1.831 RESID 611 (E): CB 29.854 29.854 29.376 0.478 RESID 611 (E): H 8.156 8.156 8.272 -0.116 RESID 612 (Q): N 119.771 119.771 118.289 1.482 RESID 612 (Q): HA 4.186 4.186 4.076 0.110 RESID 612 (Q): C 176.949 176.949 178.524 -1.575 RESID 612 (Q): CA 56.945 56.945 58.679 -1.734 RESID 612 (Q): CB 28.887 28.887 28.499 0.388 RESID 612 (Q): H 8.041 8.041 7.899 0.142 RESID 613 (V): N 120.724 120.724 121.648 -0.924 RESID 613 (V): HA 3.901 3.901 3.745 0.156 RESID 613 (V): C 177.118 177.118 178.118 -1.000 RESID 613 (V): CA 63.714 63.714 66.389 -2.675 RESID 613 (V): CB 32.151 32.151 31.367 0.784 RESID 613 (V): H 7.857 7.857 7.508 0.349 RESID 614 (L): N 124.095 124.095 121.172 2.923 RESID 614 (L): HA 4.201 4.201 3.979 0.222 RESID 614 (L): C 177.918 177.918 178.749 -0.831 RESID 614 (L): CA 56.032 56.032 58.329 -2.297 RESID 614 (L): CB 42.085 42.085 40.896 1.189 RESID 614 (L): H 8.105 8.105 8.200 -0.095 RESID 615 (N): N 118.783 118.783 117.766 1.017 RESID 615 (N): HA 4.548 4.548 4.484 0.064 RESID 615 (N): C 175.745 175.745 177.324 -1.579 RESID 615 (N): CA 54.125 54.125 55.819 -1.694 RESID 615 (N): CB 38.587 38.587 38.364 0.223 RESID 615 (N): H 8.282 8.282 8.159 0.123 RESID 616 (A): N 123.857 123.857 121.934 1.923 RESID 616 (A): HA 4.223 4.223 4.233 -0.010 RESID 616 (A): C 178.327 178.327 179.247 -0.920 RESID 616 (A): CA 53.280 53.280 54.590 -1.310 RESID 616 (A): CB 18.876 18.876 18.358 0.517 RESID 616 (A): H 8.098 8.098 7.615 0.483 RESID 617 (S): N 114.101 114.101 113.083 1.018 RESID 617 (S): HA 4.337 4.337 4.272 0.065 RESID 617 (S): C 178.463 178.463 176.592 1.871 RESID 617 (S): CA 58.865 58.865 60.824 -1.959 RESID 617 (S): CB 63.659 63.659 63.616 0.043 RESID 617 (S): H 8.098 8.098 7.815 0.283 RESID 618 (R): N 122.410 122.410 120.208 2.202 RESID 618 (R): HA 4.267 4.267 4.207 0.060 RESID 618 (R): C 175.902 175.902 176.443 -0.541 RESID 618 (R): CA 56.195 56.195 56.156 0.039 RESID 618 (R): CB 30.604 30.604 30.131 0.473 RESID 618 (R): H 8.012 8.012 7.830 0.182 RESID 619 (A): N 124.555 124.555 120.831 3.724 RESID 619 (A): HA 4.228 4.228 4.051 0.177 RESID 619 (A): C 177.455 177.455 176.281 1.174 RESID 619 (A): CA 52.491 52.491 53.158 -0.667 RESID 619 (A): CB 19.203 19.203 17.197 2.006 RESID 619 (A): H 8.039 8.039 7.815 0.224 RESID 620 (K): N 121.286 121.286 119.770 1.516 RESID 620 (K): HA 4.233 4.233 4.393 -0.160 RESID 620 (K): C 175.548 175.548 175.552 -0.004 RESID 620 (K): CA 56.304 56.304 55.843 0.461 RESID 620 (K): CB 32.974 32.974 33.508 -0.534 RESID 620 (K): H 8.139 8.139 7.579 0.560 N HA C CA CB H RESID 553 (P): ----- -0.102 0.878 1.531 -0.994 ----- RESID 554 (W): 4.479 -0.292 0.874 1.347 0.011 0.573 RESID 555 (T): -1.741 -0.018 0.082 -0.918 1.001 0.102 RESID 556 (T): 0.931 -0.120 0.652 -0.481 0.003 0.321 RESID 557 (E): -0.039 -0.046 0.450 0.943 0.223 0.524 RESID 558 (E): 0.318 -0.175 -0.338 0.444 2.304 -0.336 RESID 559 (Q): -0.824 -0.148 -0.057 0.630 -0.409 0.477 RESID 560 (K): -0.990 -0.008 0.617 0.166 -0.353 0.086 RESID 561 (L): 0.462 0.075 1.275 0.690 0.166 -0.274 RESID 562 (L): 0.842 -0.119 -0.783 -0.115 -0.043 0.122 RESID 563 (E): 0.221 -0.080 0.733 0.987 0.055 0.503 RESID 564 (Q): -1.923 -0.070 0.716 0.083 0.276 0.045 RESID 565 (A): 3.096 0.178 -1.281 0.725 1.105 0.513 RESID 566 (L): -0.522 -0.330 -0.615 0.756 0.503 -0.172 RESID 567 (K): -4.394 -0.307 -0.140 -0.703 0.464 -0.489 RESID 568 (T): 3.134 -0.479 -1.363 0.622 -0.004 0.202 RESID 569 (Y): -2.132 -0.023 ----- -0.375 -0.344 0.249 RESID 570 (P): ----- -0.071 -0.744 0.466 0.490 ----- RESID 571 (V): 1.150 -0.131 ----- 0.468 0.132 -0.046 RESID 572 (N): ----- -0.150 -0.111 -0.592 -1.554 ----- RESID 573 (T): 1.350 -0.200 ----- 1.233 1.611 0.208 RESID 574 (P): ----- -0.068 -0.255 -1.340 -0.234 ----- RESID 575 (E): 0.833 -0.488 -0.435 1.843 -1.085 0.562 RESID 576 (R): -5.409 -0.807 -0.005 0.475 1.052 -0.328 RESID 577 (W): -2.838 -0.362 -0.746 1.290 -0.399 0.137 RESID 578 (K): 4.121 -0.032 -0.086 0.698 1.184 -0.570 RESID 579 (K): -0.007 -0.734 0.318 0.392 -2.406 -0.163 RESID 580 (I): -0.163 -0.439 -0.875 0.996 -0.116 0.328 RESID 581 (A): -3.821 0.180 2.751 -0.158 -1.310 0.098 RESID 582 (E): 0.319 -0.288 -0.639 0.486 -0.417 0.069 RESID 583 (A): -1.105 0.072 -1.522 -1.280 -0.782 -0.175 RESID 584 (V): -0.422 -0.073 ----- 0.697 -1.251 -0.307 RESID 585 (P): ----- -0.318 0.073 1.272 -0.747 ----- RESID 586 (G): 2.231 ----- -0.259 -0.037 ----- -0.065 RESID 587 (R): -1.940 0.273 0.056 -1.152 1.040 -0.018 RESID 588 (T): -1.836 -0.119 1.244 -0.306 1.664 0.523 RESID 589 (K): 0.329 -0.316 -0.603 2.300 0.370 0.348 RESID 590 (K): 1.679 -0.083 0.817 0.549 0.590 -0.035 RESID 591 (D): -0.901 -0.315 1.140 -0.151 1.094 -0.204 RESID 592 (C): 0.070 0.073 -0.604 1.527 -0.035 0.597 RESID 593 (M): -0.865 -0.909 0.192 0.202 1.004 0.475 RESID 594 (K): 1.438 -0.130 -0.820 0.365 0.834 -0.110 RESID 595 (R): -0.156 -0.048 -0.677 -1.304 0.162 -0.022 RESID 596 (Y): -1.816 -0.098 -1.278 0.394 0.728 0.244 RESID 597 (K): -1.483 -0.122 0.196 -0.330 -0.153 -0.384 RESID 598 (E): -0.628 -0.156 0.125 0.113 0.200 0.059 RESID 599 (L): 0.872 -0.017 0.610 -0.132 -0.351 -0.092 RESID 600 (V): 0.757 -0.113 1.243 0.085 0.258 0.010 RESID 601 (E): -0.614 -0.098 -0.090 -0.380 -0.040 -0.016 RESID 602 (M): 0.416 -0.003 -0.496 -0.652 -0.534 -0.054 RESID 603 (V): 3.813 -0.009 0.481 -0.709 0.471 -0.303 RESID 604 (K): 1.089 -0.136 ----- -0.225 0.538 0.170 RESID 605 (A): ----- -0.009 0.412 -1.028 0.083 ----- RESID 606 (K): 1.617 0.033 -0.354 -1.231 -0.210 -0.133 RESID 607 (K): 0.910 0.058 -0.682 -0.722 0.565 0.193 RESID 608 (A): 1.918 0.043 -0.583 -1.165 0.489 0.144 RESID 609 (A): 0.794 0.153 -0.684 -1.334 0.225 -0.094 RESID 610 (Q): 0.062 0.046 -1.006 -1.156 0.384 0.046 RESID 611 (E): 0.291 0.097 -1.578 -1.831 0.478 -0.116 RESID 612 (Q): 1.482 0.110 -1.575 -1.734 0.388 0.142 RESID 613 (V): -0.924 0.156 -1.000 -2.675 0.784 0.349 RESID 614 (L): 2.923 0.222 -0.831 -2.297 1.189 -0.095 RESID 615 (N): 1.017 0.064 -1.579 -1.694 0.223 0.123 RESID 616 (A): 1.923 -0.010 -0.920 -1.310 0.517 0.483 RESID 617 (S): 1.018 0.065 1.871 -1.959 0.043 0.283 RESID 618 (R): 2.202 0.060 -0.541 0.039 0.473 0.182 RESID 619 (A): 3.724 0.177 1.174 -0.667 2.006 0.224 RESID 620 (K): 1.516 -0.160 -0.004 0.461 -0.534 0.560 DATA CS_STAT_INFO N RMS: 1.938 ppm Count: 63 Average Difference: -0.288 +/- 1.932 ppm DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 70 Average Difference: 0.098 +/- 0.234 ppm DATA CS_STAT_INFO C RMS: 0.888 ppm Count: 63 Average Difference: 0.114 +/- 0.888 ppm DATA CS_STAT_INFO CA RMS: 1.032 ppm Count: 69 Average Difference: 0.095 +/- 1.036 ppm DATA CS_STAT_INFO CB RMS: 0.824 ppm Count: 68 Average Difference: -0.188 +/- 0.808 ppm DATA CS_STAT_INFO HN RMS: 0.305 ppm Count: 63 Average Difference: -0.099 +/- 0.290 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 552 (T): N 120.945 120.945 115.550 5.395 RESID 552 (T): HA 4.505 4.505 4.401 0.104 RESID 552 (T): CA 59.439 59.439 60.320 -0.881 RESID 552 (T): CB 69.599 69.599 68.968 0.631 RESID 552 (T): H 8.265 8.265 8.181 0.084 RESID 553 (P): HA 4.485 4.485 4.522 -0.037 RESID 553 (P): C 176.938 176.938 176.482 0.456 RESID 553 (P): CA 63.114 63.114 62.848 0.266 RESID 553 (P): CB 32.184 32.184 32.157 0.027 RESID 554 (W): N 124.095 124.095 123.153 0.942 RESID 554 (W): HA 4.341 4.341 4.726 -0.385 RESID 554 (W): C 178.191 178.191 177.182 1.009 RESID 554 (W): CA 58.484 58.484 57.574 0.910 RESID 554 (W): CB 28.356 28.356 29.302 -0.946 RESID 554 (W): H 8.989 8.989 8.639 0.350 RESID 555 (T): N 115.804 115.804 115.693 0.111 RESID 555 (T): HA 4.653 4.653 4.687 -0.034 RESID 555 (T): C 176.011 176.011 175.742 0.269 RESID 555 (T): CA 60.145 60.145 60.626 -0.481 RESID 555 (T): CB 71.749 71.749 70.615 1.134 RESID 555 (T): H 8.800 8.800 8.082 0.718 RESID 556 (T): N 116.791 116.791 115.395 1.396 RESID 556 (T): HA 3.934 3.934 4.026 -0.092 RESID 556 (T): C 176.992 176.992 176.371 0.621 RESID 556 (T): CA 66.329 66.329 66.900 -0.571 RESID 556 (T): CB 68.616 68.616 68.447 0.169 RESID 556 (T): H 8.866 8.866 8.649 0.217 RESID 557 (E): N 121.303 121.303 120.604 0.699 RESID 557 (E): HA 4.006 4.006 4.131 -0.125 RESID 557 (E): C 179.310 179.310 178.662 0.648 RESID 557 (E): CA 60.226 60.226 59.076 1.150 RESID 557 (E): CB 29.155 29.155 28.909 0.246 RESID 557 (E): H 8.538 8.538 8.436 0.102 RESID 558 (E): N 119.737 119.737 119.551 0.186 RESID 558 (E): HA 3.915 3.915 4.073 -0.158 RESID 558 (E): C 178.844 178.844 179.334 -0.490 RESID 558 (E): CA 60.009 60.009 58.930 1.079 RESID 558 (E): CB 31.434 31.434 29.153 2.281 RESID 558 (E): H 7.831 7.831 7.751 0.080 RESID 559 (Q): N 119.328 119.328 119.328 0.000 RESID 559 (Q): HA 4.117 4.117 4.338 -0.221 RESID 559 (Q): C 178.155 178.155 178.091 0.064 RESID 559 (Q): CA 59.355 59.355 58.720 0.635 RESID 559 (Q): CB 27.985 27.985 28.652 -0.667 RESID 559 (Q): H 8.608 8.608 8.241 0.367 RESID 560 (K): N 119.311 119.311 120.582 -1.271 RESID 560 (K): HA 4.105 4.105 4.218 -0.113 RESID 560 (K): C 179.880 179.880 179.065 0.815 RESID 560 (K): CA 59.737 59.737 59.123 0.614 RESID 560 (K): CB 32.061 32.061 31.934 0.127 RESID 560 (K): H 8.000 8.000 7.728 0.272 RESID 561 (L): N 120.026 120.026 120.208 -0.182 RESID 561 (L): HA 4.126 4.126 4.087 0.039 RESID 561 (L): C 180.452 180.452 179.354 1.098 RESID 561 (L): CA 58.320 58.320 57.469 0.851 RESID 561 (L): CB 41.813 41.813 41.667 0.146 RESID 561 (L): H 7.814 7.814 7.939 -0.125 RESID 562 (L): N 122.427 122.427 121.425 1.002 RESID 562 (L): HA 3.996 3.996 4.096 -0.100 RESID 562 (L): C 177.428 177.428 178.289 -0.861 RESID 562 (L): CA 58.429 58.429 58.364 0.065 RESID 562 (L): CB 41.867 41.867 41.834 0.033 RESID 562 (L): H 8.374 8.374 7.819 0.555 RESID 563 (E): N 117.574 117.574 117.862 -0.288 RESID 563 (E): HA 3.839 3.839 3.818 0.021 RESID 563 (E): C 179.907 179.907 179.063 0.844 RESID 563 (E): CA 60.145 60.145 59.462 0.684 RESID 563 (E): CB 29.405 29.405 29.344 0.061 RESID 563 (E): H 8.541 8.541 8.180 0.361 RESID 564 (Q): N 117.659 117.659 119.213 -1.554 RESID 564 (Q): HA 4.003 4.003 3.992 0.011 RESID 564 (Q): C 178.490 178.490 177.720 0.770 RESID 564 (Q): CA 58.375 58.375 58.475 -0.100 RESID 564 (Q): CB 28.507 28.507 28.140 0.367 RESID 564 (Q): H 8.098 8.098 8.128 -0.030 RESID 565 (A): N 125.117 125.117 121.808 3.309 RESID 565 (A): HA 4.093 4.093 4.024 0.069 RESID 565 (A): C 178.681 178.681 179.999 -1.318 RESID 565 (A): CA 55.324 55.324 54.699 0.625 RESID 565 (A): CB 19.312 19.312 18.210 1.102 RESID 565 (A): H 8.270 8.270 7.649 0.621 RESID 566 (L): N 117.217 117.217 116.633 0.584 RESID 566 (L): HA 3.581 3.581 3.769 -0.188 RESID 566 (L): C 178.409 178.409 178.947 -0.538 RESID 566 (L): CA 57.557 57.557 56.938 0.619 RESID 566 (L): CB 42.044 42.044 41.381 0.663 RESID 566 (L): H 8.170 8.170 8.064 0.106 RESID 567 (K): N 115.429 115.429 118.911 -3.482 RESID 567 (K): HA 3.928 3.928 4.225 -0.297 RESID 567 (K): C 177.809 177.809 178.209 -0.400 RESID 567 (K): CA 57.666 57.666 58.250 -0.584 RESID 567 (K): CB 32.714 32.714 32.011 0.703 RESID 567 (K): H 6.960 6.960 7.294 -0.334 RESID 568 (T): N 117.847 117.847 113.882 3.965 RESID 568 (T): HA 3.468 3.468 3.920 -0.452 RESID 568 (T): C 173.447 173.447 174.490 -1.043 RESID 568 (T): CA 65.620 65.620 64.926 0.694 RESID 568 (T): CB 69.080 69.080 68.850 0.230 RESID 568 (T): H 8.024 8.024 7.840 0.184 RESID 569 (Y): N 118.409 118.409 120.699 -2.290 RESID 569 (Y): HA 4.900 4.900 4.810 0.090 RESID 569 (Y): CA 53.800 53.800 54.161 -0.361 RESID 569 (Y): CB 37.265 37.265 38.126 -0.861 RESID 569 (Y): H 7.690 7.690 7.406 0.284 RESID 570 (P): HA 4.507 4.507 4.380 0.127 RESID 570 (P): C 177.728 177.728 178.104 -0.376 RESID 570 (P): CA 62.297 62.297 62.445 -0.148 RESID 570 (P): CB 33.572 33.572 33.078 0.494 RESID 571 (V): N 120.230 120.230 121.671 -1.441 RESID 571 (V): HA 3.467 3.467 3.594 -0.127 RESID 571 (V): CA 65.214 65.214 64.364 0.850 RESID 571 (V): CB 32.035 32.035 32.225 -0.190 RESID 571 (V): H 8.601 8.601 8.473 0.128 RESID 572 (N): HA 4.477 4.477 4.666 -0.189 RESID 572 (N): C 175.194 175.194 175.668 -0.474 RESID 572 (N): CA 54.180 54.180 54.154 0.026 RESID 572 (N): CB 36.964 36.964 38.368 -1.404 RESID 573 (T): N 119.345 119.345 118.197 1.148 RESID 573 (T): HA 4.255 4.255 4.559 -0.304 RESID 573 (T): CA 62.108 62.108 61.397 0.711 RESID 573 (T): CB 70.852 70.852 68.865 1.987 RESID 573 (T): H 7.721 7.721 7.494 0.227 RESID 574 (P): HA 4.286 4.286 4.403 -0.117 RESID 574 (P): C 176.938 176.938 177.734 -0.796 RESID 574 (P): CA 63.387 63.387 64.719 -1.333 RESID 574 (P): CB 31.720 31.720 32.084 -0.364 RESID 575 (E): N 118.953 118.953 117.926 1.027 RESID 575 (E): HA 4.044 4.044 4.404 -0.360 RESID 575 (E): C 176.475 176.475 177.626 -1.151 RESID 575 (E): CA 56.958 56.958 56.019 0.939 RESID 575 (E): CB 27.321 27.321 28.319 -0.998 RESID 575 (E): H 9.066 9.066 8.759 0.307 RESID 576 (R): N 116.246 116.246 121.462 -5.216 RESID 576 (R): HA 2.953 2.953 3.903 -0.950 RESID 576 (R): C 177.319 177.319 177.471 -0.152 RESID 576 (R): CA 60.962 60.962 59.899 1.063 RESID 576 (R): CB 31.107 31.107 30.000 1.107 RESID 576 (R): H 7.048 7.048 7.365 -0.317 RESID 577 (W): N 114.935 114.935 117.587 -2.652 RESID 577 (W): HA 4.066 4.066 4.475 -0.409 RESID 577 (W): C 177.782 177.782 178.129 -0.347 RESID 577 (W): CA 60.690 60.690 59.203 1.487 RESID 577 (W): CB 28.396 28.396 28.855 -0.459 RESID 577 (W): H 8.238 8.238 8.272 -0.034 RESID 578 (K): N 122.682 122.682 119.665 3.017 RESID 578 (K): HA 3.976 3.976 3.999 -0.023 RESID 578 (K): C 178.872 178.872 178.717 0.155 RESID 578 (K): CA 59.791 59.791 59.404 0.387 RESID 578 (K): CB 32.714 32.714 31.593 1.121 RESID 578 (K): H 7.686 7.686 8.210 -0.524 RESID 579 (K): N 118.732 118.732 119.154 -0.422 RESID 579 (K): HA 3.601 3.601 4.208 -0.607 RESID 579 (K): C 179.362 179.362 178.749 0.613 RESID 579 (K): CA 58.593 58.593 58.387 0.206 RESID 579 (K): CB 29.569 29.569 31.854 -2.285 RESID 579 (K): H 7.375 7.375 7.677 -0.302 RESID 580 (I): N 120.281 120.281 120.115 0.166 RESID 580 (I): HA 3.411 3.411 3.868 -0.457 RESID 580 (I): C 176.747 176.747 177.572 -0.825 RESID 580 (I): CA 65.892 65.892 64.543 1.349 RESID 580 (I): CB 37.617 37.617 37.744 -0.127 RESID 580 (I): H 8.206 8.206 7.342 0.864 RESID 581 (A): N 119.004 119.004 122.848 -3.844 RESID 581 (A): HA 4.209 4.209 4.045 0.164 RESID 581 (A): C 181.487 181.487 178.815 2.672 RESID 581 (A): CA 55.351 55.351 55.132 0.220 RESID 581 (A): CB 17.187 17.187 18.320 -1.133 RESID 581 (A): H 7.944 7.944 7.830 0.114 RESID 582 (E): N 117.557 117.557 117.680 -0.123 RESID 582 (E): HA 3.866 3.866 4.084 -0.218 RESID 582 (E): C 177.659 177.659 178.780 -1.121 RESID 582 (E): CA 58.613 58.613 58.344 0.269 RESID 582 (E): CB 29.223 29.223 29.721 -0.499 RESID 582 (E): H 7.722 7.722 7.734 -0.012 RESID 583 (A): N 120.247 120.247 120.657 -0.410 RESID 583 (A): HA 4.330 4.330 4.213 0.117 RESID 583 (A): C 176.311 176.311 178.072 -1.761 RESID 583 (A): CA 52.533 52.533 53.940 -1.407 RESID 583 (A): CB 19.414 19.414 19.905 -0.491 RESID 583 (A): H 7.486 7.486 7.595 -0.109 RESID 584 (V): N 120.230 120.230 118.281 1.949 RESID 584 (V): HA 4.422 4.422 4.544 -0.122 RESID 584 (V): CA 59.330 59.330 59.074 0.256 RESID 584 (V): CB 31.681 31.681 32.480 -0.799 RESID 584 (V): H 7.486 7.486 7.776 -0.290 RESID 585 (P): HA 4.235 4.235 4.724 -0.489 RESID 585 (P): C 178.000 178.000 177.918 0.082 RESID 585 (P): CA 64.095 64.095 62.475 1.619 RESID 585 (P): CB 31.666 31.666 32.999 -1.333 RESID 586 (G): N 111.258 111.258 109.140 2.118 RESID 586 (G): C 174.077 174.077 174.003 0.074 RESID 586 (G): CA 45.218 45.218 45.177 0.041 RESID 586 (G): H 8.470 8.470 8.571 -0.101 RESID 587 (R): N 118.885 118.885 122.223 -3.338 RESID 587 (R): HA 4.888 4.888 4.483 0.405 RESID 587 (R): C 175.875 175.875 175.561 0.314 RESID 587 (R): CA 52.327 52.327 53.988 -1.661 RESID 587 (R): CB 32.360 32.360 30.581 1.778 RESID 587 (R): H 7.588 7.588 7.725 -0.137 RESID 588 (T): N 111.905 111.905 119.518 -7.613 RESID 588 (T): HA 4.543 4.543 4.524 0.019 RESID 588 (T): C 176.502 176.502 175.189 1.313 RESID 588 (T): CA 60.335 60.335 62.191 -1.856 RESID 588 (T): CB 72.376 72.376 70.305 2.071 RESID 588 (T): H 8.919 8.919 8.518 0.401 RESID 589 (K): N 122.529 122.529 122.902 -0.373 RESID 589 (K): HA 3.936 3.936 4.182 -0.246 RESID 589 (K): C 177.945 177.945 178.286 -0.341 RESID 589 (K): CA 61.181 61.181 59.095 2.086 RESID 589 (K): CB 32.197 32.197 31.812 0.385 RESID 589 (K): H 9.076 9.076 8.647 0.429 RESID 590 (K): N 118.443 118.443 117.234 1.209 RESID 590 (K): HA 3.869 3.869 3.878 -0.009 RESID 590 (K): C 178.888 178.888 177.839 1.049 RESID 590 (K): CA 59.819 59.819 59.102 0.717 RESID 590 (K): CB 32.360 32.360 31.754 0.606 RESID 590 (K): H 8.199 8.199 8.283 -0.084 RESID 591 (D): N 120.281 120.281 121.044 -0.763 RESID 591 (D): HA 4.341 4.341 4.414 -0.073 RESID 591 (D): C 179.771 179.771 178.472 1.299 RESID 591 (D): CA 57.258 57.258 56.883 0.375 RESID 591 (D): CB 41.758 41.758 40.640 1.118 RESID 591 (D): H 7.806 7.806 7.779 0.027 RESID 592 (C): N 118.153 118.153 119.259 -1.106 RESID 592 (C): HA 4.316 4.316 4.289 0.027 RESID 592 (C): C 175.773 175.773 176.732 -0.959 RESID 592 (C): CA 64.939 64.939 63.099 1.840 RESID 592 (C): CB 27.048 27.048 27.285 -0.237 RESID 592 (C): H 8.551 8.551 7.818 0.733 RESID 593 (M): N 119.107 119.107 120.060 -0.953 RESID 593 (M): HA 3.011 3.011 3.812 -0.801 RESID 593 (M): C 178.256 178.256 178.102 0.154 RESID 593 (M): CA 59.546 59.546 59.431 0.115 RESID 593 (M): CB 33.099 33.099 31.928 1.171 RESID 593 (M): H 8.226 8.226 8.064 0.162 RESID 594 (K): N 120.230 120.230 119.021 1.209 RESID 594 (K): HA 3.881 3.881 3.942 -0.061 RESID 594 (K): C 178.396 178.396 179.367 -0.971 RESID 594 (K): CA 59.355 59.355 58.865 0.490 RESID 594 (K): CB 32.520 32.520 31.562 0.958 RESID 594 (K): H 7.947 7.947 7.660 0.287 RESID 595 (R): N 119.498 119.498 119.728 -0.230 RESID 595 (R): HA 3.863 3.863 4.294 -0.431 RESID 595 (R): C 177.728 177.728 178.768 -1.040 RESID 595 (R): CA 56.958 56.958 57.904 -0.946 RESID 595 (R): CB 29.432 29.432 29.317 0.115 RESID 595 (R): H 7.964 7.964 7.855 0.109 RESID 596 (Y): N 118.375 118.375 120.821 -2.446 RESID 596 (Y): HA 4.077 4.077 4.200 -0.123 RESID 596 (Y): C 176.072 176.072 177.303 -1.231 RESID 596 (Y): CA 61.219 61.219 60.429 0.790 RESID 596 (Y): CB 39.197 39.197 38.374 0.823 RESID 596 (Y): H 8.161 8.161 8.156 0.005 RESID 597 (K): N 117.932 117.932 119.591 -1.659 RESID 597 (K): HA 3.583 3.583 3.652 -0.069 RESID 597 (K): C 178.941 178.941 178.598 0.343 RESID 597 (K): CA 59.542 59.542 60.006 -0.464 RESID 597 (K): CB 32.002 32.002 32.155 -0.153 RESID 597 (K): H 7.709 7.709 7.924 -0.215 RESID 598 (E): N 118.153 118.153 119.545 -1.392 RESID 598 (E): HA 3.867 3.867 3.967 -0.100 RESID 598 (E): C 179.389 179.389 179.110 0.279 RESID 598 (E): CA 58.974 58.974 59.267 -0.293 RESID 598 (E): CB 29.405 29.405 29.514 -0.109 RESID 598 (E): H 7.709 7.709 7.641 0.068 RESID 599 (L): N 121.286 121.286 120.088 1.198 RESID 599 (L): HA 3.983 3.983 3.989 -0.006 RESID 599 (L): C 179.658 179.658 179.036 0.622 RESID 599 (L): CA 57.775 57.775 57.880 -0.105 RESID 599 (L): CB 41.350 41.350 41.670 -0.320 RESID 599 (L): H 8.044 8.044 7.940 0.104 RESID 600 (V): N 119.583 119.583 118.914 0.669 RESID 600 (V): HA 3.486 3.486 3.625 -0.139 RESID 600 (V): C 178.899 178.899 177.849 1.050 RESID 600 (V): CA 66.056 66.056 66.242 -0.186 RESID 600 (V): CB 31.570 31.570 31.264 0.306 RESID 600 (V): H 7.998 7.998 7.784 0.214 RESID 601 (E): N 119.073 119.073 119.290 -0.217 RESID 601 (E): HA 3.935 3.935 4.011 -0.076 RESID 601 (E): C 178.931 178.931 179.405 -0.474 RESID 601 (E): CA 58.647 58.647 59.146 -0.499 RESID 601 (E): CB 29.037 29.037 29.187 -0.150 RESID 601 (E): H 7.795 7.795 7.675 0.120 RESID 602 (M): N 119.771 119.771 118.423 1.348 RESID 602 (M): HA 4.153 4.153 4.207 -0.054 RESID 602 (M): C 178.353 178.353 178.707 -0.354 RESID 602 (M): CA 58.484 58.484 59.480 -0.996 RESID 602 (M): CB 32.433 32.433 33.050 -0.617 RESID 602 (M): H 7.910 7.910 8.071 -0.161 RESID 603 (V): N 120.332 120.332 116.531 3.801 RESID 603 (V): HA 3.681 3.681 3.678 0.003 RESID 603 (V): C 178.203 178.203 177.647 0.556 RESID 603 (V): CA 65.588 65.588 66.100 -0.512 RESID 603 (V): CB 31.765 31.765 31.177 0.588 RESID 603 (V): H 7.792 7.792 7.770 0.022 RESID 604 (K): N 121.047 121.047 121.033 0.014 RESID 604 (K): HA 3.971 3.971 3.959 0.012 RESID 604 (K): CA 58.867 58.867 59.784 -0.917 RESID 604 (K): CB 32.743 32.743 32.094 0.649 RESID 604 (K): H 7.855 7.855 8.002 -0.147 RESID 605 (A): HA 4.167 4.167 4.017 0.150 RESID 605 (A): C 179.644 179.644 179.491 0.153 RESID 605 (A): CA 54.071 54.071 54.960 -0.889 RESID 605 (A): CB 18.386 18.386 18.360 0.026 RESID 606 (K): N 120.077 120.077 119.125 0.952 RESID 606 (K): HA 4.092 4.092 4.059 0.033 RESID 606 (K): C 178.218 178.218 178.674 -0.456 RESID 606 (K): CA 57.993 57.993 59.395 -1.403 RESID 606 (K): CB 32.333 32.333 32.489 -0.156 RESID 606 (K): H 7.967 7.967 8.015 -0.048 RESID 607 (K): N 120.979 120.979 119.830 1.149 RESID 607 (K): HA 4.105 4.105 3.979 0.126 RESID 607 (K): C 177.864 177.864 178.756 -0.892 RESID 607 (K): CA 57.993 57.993 59.302 -1.309 RESID 607 (K): CB 32.496 32.496 32.525 -0.029 RESID 607 (K): H 8.013 8.013 7.702 0.311 RESID 608 (A): N 122.801 122.801 120.903 1.898 RESID 608 (A): HA 4.160 4.160 4.008 0.152 RESID 608 (A): C 179.035 179.035 179.275 -0.240 RESID 608 (A): CA 53.744 53.744 55.118 -1.374 RESID 608 (A): CB 18.440 18.440 18.221 0.219 RESID 608 (A): H 8.034 8.034 8.083 -0.049 RESID 609 (A): N 121.524 121.524 120.811 0.713 RESID 609 (A): HA 4.194 4.194 4.238 -0.044 RESID 609 (A): C 179.062 179.062 180.164 -1.102 RESID 609 (A): CA 53.635 53.635 54.681 -1.046 RESID 609 (A): CB 18.495 18.495 18.448 0.047 RESID 609 (A): H 7.930 7.930 7.627 0.303 RESID 610 (Q): N 118.289 118.289 117.293 0.996 RESID 610 (Q): HA 4.149 4.149 4.107 0.042 RESID 610 (Q): C 177.230 177.230 178.326 -1.096 RESID 610 (Q): CA 57.040 57.040 58.597 -1.557 RESID 610 (Q): CB 28.928 28.928 28.627 0.301 RESID 610 (Q): H 7.996 7.996 7.749 0.247 RESID 611 (E): N 120.690 120.690 120.393 0.297 RESID 611 (E): HA 4.098 4.098 4.001 0.097 RESID 611 (E): C 177.237 177.237 178.855 -1.618 RESID 611 (E): CA 57.775 57.775 59.315 -1.540 RESID 611 (E): CB 29.854 29.854 29.767 0.087 RESID 611 (E): H 8.156 8.156 8.190 -0.034 RESID 612 (Q): N 119.771 119.771 117.886 1.885 RESID 612 (Q): HA 4.186 4.186 4.126 0.060 RESID 612 (Q): C 176.949 176.949 178.524 -1.575 RESID 612 (Q): CA 56.945 56.945 58.684 -1.740 RESID 612 (Q): CB 28.887 28.887 28.500 0.387 RESID 612 (Q): H 8.041 8.041 8.016 0.025 RESID 613 (V): N 120.724 120.724 119.506 1.218 RESID 613 (V): HA 3.901 3.901 3.906 -0.005 RESID 613 (V): C 177.118 177.118 178.026 -0.908 RESID 613 (V): CA 63.714 63.714 64.199 -0.485 RESID 613 (V): CB 32.151 32.151 31.143 1.008 RESID 613 (V): H 7.857 7.857 7.386 0.471 RESID 614 (L): N 124.095 124.095 121.863 2.232 RESID 614 (L): HA 4.201 4.201 4.010 0.191 RESID 614 (L): C 177.918 177.918 178.374 -0.456 RESID 614 (L): CA 56.032 56.032 57.830 -1.798 RESID 614 (L): CB 42.085 42.085 41.776 0.309 RESID 614 (L): H 8.105 8.105 8.020 0.085 RESID 615 (N): N 118.783 118.783 117.741 1.042 RESID 615 (N): HA 4.548 4.548 4.352 0.196 RESID 615 (N): C 175.745 175.745 177.126 -1.381 RESID 615 (N): CA 54.125 54.125 56.634 -2.509 RESID 615 (N): CB 38.587 38.587 38.546 0.041 RESID 615 (N): H 8.282 8.282 8.335 -0.053 RESID 616 (A): N 123.857 123.857 122.077 1.780 RESID 616 (A): HA 4.223 4.223 4.136 0.087 RESID 616 (A): C 178.327 178.327 180.007 -1.680 RESID 616 (A): CA 53.280 53.280 54.891 -1.611 RESID 616 (A): CB 18.876 18.876 18.439 0.436 RESID 616 (A): H 8.098 8.098 7.572 0.526 RESID 617 (S): N 114.101 114.101 112.832 1.269 RESID 617 (S): HA 4.337 4.337 4.339 -0.002 RESID 617 (S): C 178.463 178.463 176.300 2.163 RESID 617 (S): CA 58.865 58.865 60.355 -1.490 RESID 617 (S): CB 63.659 63.659 62.965 0.694 RESID 617 (S): H 8.098 8.098 7.590 0.508 RESID 618 (R): N 122.410 122.410 119.765 2.645 RESID 618 (R): HA 4.267 4.267 4.347 -0.080 RESID 618 (R): C 175.902 175.902 176.456 -0.554 RESID 618 (R): CA 56.195 56.195 55.336 0.859 RESID 618 (R): CB 30.604 30.604 30.138 0.466 RESID 618 (R): H 8.012 8.012 7.782 0.230 RESID 619 (A): N 124.555 124.555 119.491 5.064 RESID 619 (A): HA 4.228 4.228 3.982 0.246 RESID 619 (A): C 177.455 177.455 177.610 -0.155 RESID 619 (A): CA 52.491 52.491 52.860 -0.369 RESID 619 (A): CB 19.203 19.203 16.674 2.529 RESID 619 (A): H 8.039 8.039 7.723 0.316 RESID 620 (K): N 121.286 121.286 117.773 3.513 RESID 620 (K): HA 4.233 4.233 4.252 -0.019 RESID 620 (K): C 175.548 175.548 175.761 -0.213 RESID 620 (K): CA 56.304 56.304 56.480 -0.176 RESID 620 (K): CB 32.974 32.974 33.082 -0.108 RESID 620 (K): H 8.139 8.139 7.888 0.251 N HA C CA CB H RESID 553 (P): ----- -0.037 0.456 0.266 0.027 ----- RESID 554 (W): 0.942 -0.385 1.009 0.910 -0.946 0.350 RESID 555 (T): 0.111 -0.034 0.269 -0.481 1.134 0.718 RESID 556 (T): 1.396 -0.092 0.621 -0.571 0.169 0.217 RESID 557 (E): 0.699 -0.125 0.648 1.150 0.246 0.102 RESID 558 (E): 0.186 -0.158 -0.490 1.079 2.281 0.080 RESID 559 (Q): 0.000 -0.221 0.064 0.635 -0.667 0.367 RESID 560 (K): -1.271 -0.113 0.815 0.614 0.127 0.272 RESID 561 (L): -0.182 0.039 1.098 0.851 0.146 -0.125 RESID 562 (L): 1.002 -0.100 -0.861 0.065 0.033 0.555 RESID 563 (E): -0.288 0.021 0.844 0.684 0.061 0.361 RESID 564 (Q): -1.554 0.011 0.770 -0.100 0.367 -0.030 RESID 565 (A): 3.309 0.069 -1.318 0.625 1.102 0.621 RESID 566 (L): 0.584 -0.188 -0.538 0.619 0.663 0.106 RESID 567 (K): -3.482 -0.297 -0.400 -0.584 0.703 -0.334 RESID 568 (T): 3.965 -0.452 -1.043 0.694 0.230 0.184 RESID 569 (Y): -2.290 0.090 ----- -0.361 -0.861 0.284 RESID 570 (P): ----- 0.127 -0.376 -0.148 0.494 ----- RESID 571 (V): -1.441 -0.127 ----- 0.850 -0.190 0.128 RESID 572 (N): ----- -0.189 -0.474 0.026 -1.404 ----- RESID 573 (T): 1.148 -0.304 ----- 0.711 1.987 0.227 RESID 574 (P): ----- -0.117 -0.796 -1.333 -0.364 ----- RESID 575 (E): 1.027 -0.360 -1.151 0.939 -0.998 0.307 RESID 576 (R): -5.216 -0.950 -0.152 1.063 1.107 -0.317 RESID 577 (W): -2.652 -0.409 -0.347 1.487 -0.459 -0.034 RESID 578 (K): 3.017 -0.023 0.155 0.387 1.121 -0.524 RESID 579 (K): -0.422 -0.607 0.613 0.206 -2.285 -0.302 RESID 580 (I): 0.166 -0.457 -0.825 1.349 -0.127 0.864 RESID 581 (A): -3.844 0.164 2.672 0.220 -1.133 0.114 RESID 582 (E): -0.123 -0.218 -1.121 0.269 -0.499 -0.012 RESID 583 (A): -0.410 0.117 -1.761 -1.407 -0.491 -0.109 RESID 584 (V): 1.949 -0.122 ----- 0.256 -0.799 -0.290 RESID 585 (P): ----- -0.489 0.082 1.619 -1.333 ----- RESID 586 (G): 2.118 ----- 0.074 0.041 ----- -0.101 RESID 587 (R): -3.338 0.405 0.314 -1.661 1.778 -0.137 RESID 588 (T): -7.613 0.019 1.313 -1.856 2.071 0.401 RESID 589 (K): -0.373 -0.246 -0.341 2.086 0.385 0.429 RESID 590 (K): 1.209 -0.009 1.049 0.717 0.606 -0.084 RESID 591 (D): -0.763 -0.073 1.299 0.375 1.118 0.027 RESID 592 (C): -1.106 0.027 -0.959 1.840 -0.237 0.733 RESID 593 (M): -0.953 -0.801 0.154 0.115 1.171 0.162 RESID 594 (K): 1.209 -0.061 -0.971 0.490 0.958 0.287 RESID 595 (R): -0.230 -0.431 -1.040 -0.946 0.115 0.109 RESID 596 (Y): -2.446 -0.123 -1.231 0.790 0.823 0.005 RESID 597 (K): -1.659 -0.069 0.343 -0.464 -0.153 -0.215 RESID 598 (E): -1.392 -0.100 0.279 -0.293 -0.109 0.068 RESID 599 (L): 1.198 -0.006 0.622 -0.105 -0.320 0.104 RESID 600 (V): 0.669 -0.139 1.050 -0.186 0.306 0.214 RESID 601 (E): -0.217 -0.076 -0.474 -0.499 -0.150 0.120 RESID 602 (M): 1.348 -0.054 -0.354 -0.996 -0.617 -0.161 RESID 603 (V): 3.801 0.003 0.556 -0.512 0.588 0.022 RESID 604 (K): 0.014 0.012 ----- -0.917 0.649 -0.147 RESID 605 (A): ----- 0.150 0.153 -0.889 0.026 ----- RESID 606 (K): 0.952 0.033 -0.456 -1.403 -0.156 -0.048 RESID 607 (K): 1.149 0.126 -0.892 -1.309 -0.029 0.311 RESID 608 (A): 1.898 0.152 -0.240 -1.374 0.219 -0.049 RESID 609 (A): 0.713 -0.044 -1.102 -1.046 0.047 0.303 RESID 610 (Q): 0.996 0.042 -1.096 -1.557 0.301 0.247 RESID 611 (E): 0.297 0.097 -1.618 -1.540 0.087 -0.034 RESID 612 (Q): 1.885 0.060 -1.575 -1.740 0.387 0.025 RESID 613 (V): 1.218 -0.005 -0.908 -0.485 1.008 0.471 RESID 614 (L): 2.232 0.191 -0.456 -1.798 0.309 0.085 RESID 615 (N): 1.042 0.196 -1.381 -2.509 0.041 -0.053 RESID 616 (A): 1.780 0.087 -1.680 -1.611 0.436 0.526 RESID 617 (S): 1.269 -0.002 2.163 -1.490 0.694 0.508 RESID 618 (R): 2.645 -0.080 -0.554 0.859 0.466 0.230 RESID 619 (A): 5.064 0.246 -0.155 -0.369 2.529 0.316 RESID 620 (K): 3.513 -0.019 -0.213 -0.176 -0.108 0.251 DATA CS_STAT_INFO N RMS: 2.272 ppm Count: 63 Average Difference: -0.315 +/- 2.269 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 70 Average Difference: 0.085 +/- 0.241 ppm DATA CS_STAT_INFO C RMS: 0.939 ppm Count: 63 Average Difference: 0.157 +/- 0.933 ppm DATA CS_STAT_INFO CA RMS: 1.024 ppm Count: 69 Average Difference: 0.126 +/- 1.023 ppm DATA CS_STAT_INFO CB RMS: 0.885 ppm Count: 68 Average Difference: -0.225 +/- 0.862 ppm DATA CS_STAT_INFO HN RMS: 0.307 ppm Count: 63 Average Difference: -0.139 +/- 0.275 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 552 (T): N 120.945 120.945 121.215 -0.270 RESID 552 (T): HA 4.505 4.505 4.401 0.104 RESID 552 (T): CA 59.439 59.439 60.055 -0.616 RESID 552 (T): CB 69.599 69.599 69.846 -0.247 RESID 552 (T): H 8.265 8.265 7.935 0.330 RESID 553 (P): HA 4.485 4.485 4.421 0.064 RESID 553 (P): C 176.938 176.938 176.244 0.694 RESID 553 (P): CA 63.114 63.114 61.996 1.118 RESID 553 (P): CB 32.184 32.184 32.707 -0.523 RESID 554 (W): N 124.095 124.095 120.001 4.094 RESID 554 (W): HA 4.341 4.341 4.603 -0.262 RESID 554 (W): C 178.191 178.191 176.600 1.591 RESID 554 (W): CA 58.484 58.484 56.926 1.558 RESID 554 (W): CB 28.356 28.356 28.068 0.288 RESID 554 (W): H 8.989 8.989 8.327 0.662 RESID 555 (T): N 115.804 115.804 115.972 -0.168 RESID 555 (T): HA 4.653 4.653 4.580 0.073 RESID 555 (T): C 176.011 176.011 176.081 -0.070 RESID 555 (T): CA 60.145 60.145 61.086 -0.941 RESID 555 (T): CB 71.749 71.749 70.457 1.292 RESID 555 (T): H 8.800 8.800 7.829 0.971 RESID 556 (T): N 116.791 116.791 116.992 -0.201 RESID 556 (T): HA 3.934 3.934 4.010 -0.076 RESID 556 (T): C 176.992 176.992 176.679 0.313 RESID 556 (T): CA 66.329 66.329 67.018 -0.689 RESID 556 (T): CB 68.616 68.616 68.301 0.315 RESID 556 (T): H 8.866 8.866 8.600 0.266 RESID 557 (E): N 121.303 121.303 120.822 0.481 RESID 557 (E): HA 4.006 4.006 4.073 -0.067 RESID 557 (E): C 179.310 179.310 178.844 0.466 RESID 557 (E): CA 60.226 60.226 59.298 0.928 RESID 557 (E): CB 29.155 29.155 28.985 0.170 RESID 557 (E): H 8.538 8.538 8.755 -0.217 RESID 558 (E): N 119.737 119.737 119.116 0.621 RESID 558 (E): HA 3.915 3.915 4.063 -0.148 RESID 558 (E): C 178.844 178.844 179.373 -0.529 RESID 558 (E): CA 60.009 60.009 59.001 1.008 RESID 558 (E): CB 31.434 31.434 29.129 2.305 RESID 558 (E): H 7.831 7.831 7.860 -0.029 RESID 559 (Q): N 119.328 119.328 119.594 -0.266 RESID 559 (Q): HA 4.117 4.117 4.368 -0.251 RESID 559 (Q): C 178.155 178.155 178.090 0.065 RESID 559 (Q): CA 59.355 59.355 58.833 0.522 RESID 559 (Q): CB 27.985 27.985 28.616 -0.631 RESID 559 (Q): H 8.608 8.608 8.335 0.273 RESID 560 (K): N 119.311 119.311 120.345 -1.034 RESID 560 (K): HA 4.105 4.105 4.385 -0.280 RESID 560 (K): C 179.880 179.880 179.200 0.680 RESID 560 (K): CA 59.737 59.737 58.971 0.766 RESID 560 (K): CB 32.061 32.061 31.971 0.090 RESID 560 (K): H 8.000 8.000 7.814 0.186 RESID 561 (L): N 120.026 120.026 120.983 -0.957 RESID 561 (L): HA 4.126 4.126 4.109 0.017 RESID 561 (L): C 180.452 180.452 179.148 1.304 RESID 561 (L): CA 58.320 58.320 57.657 0.663 RESID 561 (L): CB 41.813 41.813 41.685 0.128 RESID 561 (L): H 7.814 7.814 7.981 -0.167 RESID 562 (L): N 122.427 122.427 120.678 1.749 RESID 562 (L): HA 3.996 3.996 4.023 -0.027 RESID 562 (L): C 177.428 177.428 178.446 -1.018 RESID 562 (L): CA 58.429 58.429 58.344 0.085 RESID 562 (L): CB 41.867 41.867 41.800 0.067 RESID 562 (L): H 8.374 8.374 7.935 0.439 RESID 563 (E): N 117.574 117.574 117.621 -0.047 RESID 563 (E): HA 3.839 3.839 3.804 0.035 RESID 563 (E): C 179.907 179.907 179.141 0.766 RESID 563 (E): CA 60.145 60.145 59.521 0.624 RESID 563 (E): CB 29.405 29.405 29.284 0.121 RESID 563 (E): H 8.541 8.541 8.201 0.340 RESID 564 (Q): N 117.659 117.659 118.970 -1.311 RESID 564 (Q): HA 4.003 4.003 4.013 -0.010 RESID 564 (Q): C 178.490 178.490 178.051 0.439 RESID 564 (Q): CA 58.375 58.375 58.536 -0.161 RESID 564 (Q): CB 28.507 28.507 28.766 -0.259 RESID 564 (Q): H 8.098 8.098 7.723 0.375 RESID 565 (A): N 125.117 125.117 122.243 2.874 RESID 565 (A): HA 4.093 4.093 3.771 0.322 RESID 565 (A): C 178.681 178.681 179.798 -1.117 RESID 565 (A): CA 55.324 55.324 54.655 0.669 RESID 565 (A): CB 19.312 19.312 18.162 1.150 RESID 565 (A): H 8.270 8.270 7.713 0.557 RESID 566 (L): N 117.217 117.217 117.149 0.068 RESID 566 (L): HA 3.581 3.581 3.769 -0.188 RESID 566 (L): C 178.409 178.409 179.191 -0.782 RESID 566 (L): CA 57.557 57.557 57.096 0.461 RESID 566 (L): CB 42.044 42.044 41.447 0.597 RESID 566 (L): H 8.170 8.170 8.138 0.032 RESID 567 (K): N 115.429 115.429 118.269 -2.840 RESID 567 (K): HA 3.928 3.928 4.191 -0.263 RESID 567 (K): C 177.809 177.809 178.018 -0.209 RESID 567 (K): CA 57.666 57.666 58.368 -0.702 RESID 567 (K): CB 32.714 32.714 32.671 0.043 RESID 567 (K): H 6.960 6.960 7.620 -0.660 RESID 568 (T): N 117.847 117.847 114.481 3.366 RESID 568 (T): HA 3.468 3.468 3.915 -0.447 RESID 568 (T): C 173.447 173.447 174.948 -1.501 RESID 568 (T): CA 65.620 65.620 64.985 0.635 RESID 568 (T): CB 69.080 69.080 69.081 -0.001 RESID 568 (T): H 8.024 8.024 7.645 0.379 RESID 569 (Y): N 118.409 118.409 120.026 -1.617 RESID 569 (Y): HA 4.900 4.900 4.879 0.021 RESID 569 (Y): CA 53.800 53.800 54.384 -0.584 RESID 569 (Y): CB 37.265 37.265 36.938 0.327 RESID 569 (Y): H 7.690 7.690 7.462 0.228 RESID 570 (P): HA 4.507 4.507 4.300 0.207 RESID 570 (P): C 177.728 177.728 178.411 -0.683 RESID 570 (P): CA 62.297 62.297 62.348 -0.051 RESID 570 (P): CB 33.572 33.572 32.416 1.155 RESID 571 (V): N 120.230 120.230 120.538 -0.308 RESID 571 (V): HA 3.467 3.467 3.668 -0.201 RESID 571 (V): CA 65.214 65.214 65.052 0.162 RESID 571 (V): CB 32.035 32.035 32.123 -0.088 RESID 571 (V): H 8.601 8.601 8.550 0.051 RESID 572 (N): HA 4.477 4.477 4.704 -0.227 RESID 572 (N): C 175.194 175.194 175.558 -0.364 RESID 572 (N): CA 54.180 54.180 54.244 -0.064 RESID 572 (N): CB 36.964 36.964 38.127 -1.163 RESID 573 (T): N 119.345 119.345 118.824 0.521 RESID 573 (T): HA 4.255 4.255 4.498 -0.243 RESID 573 (T): CA 62.108 62.108 62.022 0.086 RESID 573 (T): CB 70.852 70.852 68.802 2.050 RESID 573 (T): H 7.721 7.721 7.458 0.263 RESID 574 (P): HA 4.286 4.286 4.309 -0.023 RESID 574 (P): C 176.938 176.938 177.240 -0.302 RESID 574 (P): CA 63.387 63.387 64.424 -1.037 RESID 574 (P): CB 31.720 31.720 32.054 -0.334 RESID 575 (E): N 118.953 118.953 116.605 2.348 RESID 575 (E): HA 4.044 4.044 4.485 -0.441 RESID 575 (E): C 176.475 176.475 176.926 -0.451 RESID 575 (E): CA 56.958 56.958 55.352 1.606 RESID 575 (E): CB 27.321 27.321 28.632 -1.311 RESID 575 (E): H 9.066 9.066 8.562 0.504 RESID 576 (R): N 116.246 116.246 121.492 -5.246 RESID 576 (R): HA 2.953 2.953 3.826 -0.873 RESID 576 (R): C 177.319 177.319 177.276 0.043 RESID 576 (R): CA 60.962 60.962 60.625 0.337 RESID 576 (R): CB 31.107 31.107 30.184 0.923 RESID 576 (R): H 7.048 7.048 7.629 -0.581 RESID 577 (W): N 114.935 114.935 117.657 -2.722 RESID 577 (W): HA 4.066 4.066 4.522 -0.456 RESID 577 (W): C 177.782 177.782 178.456 -0.674 RESID 577 (W): CA 60.690 60.690 59.398 1.292 RESID 577 (W): CB 28.396 28.396 28.860 -0.464 RESID 577 (W): H 8.238 8.238 8.123 0.115 RESID 578 (K): N 122.682 122.682 119.123 3.559 RESID 578 (K): HA 3.976 3.976 3.988 -0.012 RESID 578 (K): C 178.872 178.872 178.962 -0.090 RESID 578 (K): CA 59.791 59.791 59.055 0.736 RESID 578 (K): CB 32.714 32.714 31.483 1.231 RESID 578 (K): H 7.686 7.686 8.432 -0.746 RESID 579 (K): N 118.732 118.732 118.478 0.254 RESID 579 (K): HA 3.601 3.601 4.265 -0.664 RESID 579 (K): C 179.362 179.362 178.888 0.474 RESID 579 (K): CA 58.593 58.593 58.097 0.496 RESID 579 (K): CB 29.569 29.569 31.874 -2.305 RESID 579 (K): H 7.375 7.375 7.704 -0.329 RESID 580 (I): N 120.281 120.281 120.348 -0.067 RESID 580 (I): HA 3.411 3.411 3.884 -0.473 RESID 580 (I): C 176.747 176.747 177.570 -0.823 RESID 580 (I): CA 65.892 65.892 64.627 1.265 RESID 580 (I): CB 37.617 37.617 37.729 -0.112 RESID 580 (I): H 8.206 8.206 7.659 0.547 RESID 581 (A): N 119.004 119.004 122.561 -3.557 RESID 581 (A): HA 4.209 4.209 4.063 0.146 RESID 581 (A): C 181.487 181.487 178.732 2.755 RESID 581 (A): CA 55.351 55.351 55.217 0.134 RESID 581 (A): CB 17.187 17.187 18.349 -1.162 RESID 581 (A): H 7.944 7.944 8.143 -0.199 RESID 582 (E): N 117.557 117.557 117.393 0.164 RESID 582 (E): HA 3.866 3.866 4.153 -0.287 RESID 582 (E): C 177.659 177.659 178.426 -0.767 RESID 582 (E): CA 58.613 58.613 58.220 0.393 RESID 582 (E): CB 29.223 29.223 29.771 -0.548 RESID 582 (E): H 7.722 7.722 7.889 -0.167 RESID 583 (A): N 120.247 120.247 120.666 -0.419 RESID 583 (A): HA 4.330 4.330 4.303 0.027 RESID 583 (A): C 176.311 176.311 177.800 -1.489 RESID 583 (A): CA 52.533 52.533 53.626 -1.093 RESID 583 (A): CB 19.414 19.414 20.197 -0.783 RESID 583 (A): H 7.486 7.486 7.669 -0.183 RESID 584 (V): N 120.230 120.230 119.243 0.987 RESID 584 (V): HA 4.422 4.422 4.522 -0.100 RESID 584 (V): CA 59.330 59.330 59.178 0.152 RESID 584 (V): CB 31.681 31.681 32.557 -0.876 RESID 584 (V): H 7.486 7.486 7.666 -0.180 RESID 585 (P): HA 4.235 4.235 4.614 -0.379 RESID 585 (P): C 178.000 178.000 177.024 0.976 RESID 585 (P): CA 64.095 64.095 62.446 1.649 RESID 585 (P): CB 31.666 31.666 31.805 -0.139 RESID 586 (G): N 111.258 111.258 112.947 -1.689 RESID 586 (G): C 174.077 174.077 174.053 0.024 RESID 586 (G): CA 45.218 45.218 44.856 0.362 RESID 586 (G): H 8.470 8.470 8.427 0.043 RESID 587 (R): N 118.885 118.885 121.881 -2.996 RESID 587 (R): HA 4.888 4.888 4.540 0.348 RESID 587 (R): C 175.875 175.875 175.463 0.412 RESID 587 (R): CA 52.327 52.327 53.922 -1.595 RESID 587 (R): CB 32.360 32.360 30.472 1.888 RESID 587 (R): H 7.588 7.588 7.905 -0.317 RESID 588 (T): N 111.905 111.905 114.253 -2.348 RESID 588 (T): HA 4.543 4.543 4.576 -0.033 RESID 588 (T): C 176.502 176.502 175.743 0.759 RESID 588 (T): CA 60.335 60.335 60.925 -0.590 RESID 588 (T): CB 72.376 72.376 70.733 1.643 RESID 588 (T): H 8.919 8.919 8.302 0.617 RESID 589 (K): N 122.529 122.529 122.461 0.068 RESID 589 (K): HA 3.936 3.936 4.283 -0.347 RESID 589 (K): C 177.945 177.945 178.264 -0.319 RESID 589 (K): CA 61.181 61.181 59.060 2.121 RESID 589 (K): CB 32.197 32.197 32.012 0.185 RESID 589 (K): H 9.076 9.076 8.795 0.281 RESID 590 (K): N 118.443 118.443 117.340 1.103 RESID 590 (K): HA 3.869 3.869 4.003 -0.134 RESID 590 (K): C 178.888 178.888 178.601 0.287 RESID 590 (K): CA 59.819 59.819 58.693 1.126 RESID 590 (K): CB 32.360 32.360 31.136 1.224 RESID 590 (K): H 8.199 8.199 8.180 0.019 RESID 591 (D): N 120.281 120.281 119.636 0.645 RESID 591 (D): HA 4.341 4.341 4.669 -0.328 RESID 591 (D): C 179.771 179.771 178.117 1.654 RESID 591 (D): CA 57.258 57.258 56.900 0.358 RESID 591 (D): CB 41.758 41.758 40.989 0.769 RESID 591 (D): H 7.806 7.806 7.995 -0.189 RESID 592 (C): N 118.153 118.153 118.874 -0.721 RESID 592 (C): HA 4.316 4.316 4.669 -0.353 RESID 592 (C): C 175.773 175.773 177.274 -1.501 RESID 592 (C): CA 64.939 64.939 62.851 2.088 RESID 592 (C): CB 27.048 27.048 27.599 -0.551 RESID 592 (C): H 8.551 8.551 8.179 0.372 RESID 593 (M): N 119.107 119.107 119.717 -0.610 RESID 593 (M): HA 3.011 3.011 4.007 -0.996 RESID 593 (M): C 178.256 178.256 178.109 0.147 RESID 593 (M): CA 59.546 59.546 59.412 0.134 RESID 593 (M): CB 33.099 33.099 31.972 1.127 RESID 593 (M): H 8.226 8.226 8.372 -0.146 RESID 594 (K): N 120.230 120.230 120.287 -0.057 RESID 594 (K): HA 3.881 3.881 4.019 -0.138 RESID 594 (K): C 178.396 178.396 179.164 -0.768 RESID 594 (K): CA 59.355 59.355 59.416 -0.061 RESID 594 (K): CB 32.520 32.520 32.214 0.306 RESID 594 (K): H 7.947 7.947 7.545 0.402 RESID 595 (R): N 119.498 119.498 119.370 0.128 RESID 595 (R): HA 3.863 3.863 4.340 -0.477 RESID 595 (R): C 177.728 177.728 178.699 -0.971 RESID 595 (R): CA 56.958 56.958 57.845 -0.887 RESID 595 (R): CB 29.432 29.432 29.193 0.239 RESID 595 (R): H 7.964 7.964 8.005 -0.041 RESID 596 (Y): N 118.375 118.375 120.939 -2.564 RESID 596 (Y): HA 4.077 4.077 4.164 -0.087 RESID 596 (Y): C 176.072 176.072 177.160 -1.088 RESID 596 (Y): CA 61.219 61.219 61.026 0.193 RESID 596 (Y): CB 39.197 39.197 38.395 0.802 RESID 596 (Y): H 8.161 8.161 8.118 0.043 RESID 597 (K): N 117.932 117.932 119.463 -1.531 RESID 597 (K): HA 3.583 3.583 3.626 -0.043 RESID 597 (K): C 178.941 178.941 178.599 0.342 RESID 597 (K): CA 59.542 59.542 59.989 -0.447 RESID 597 (K): CB 32.002 32.002 32.097 -0.095 RESID 597 (K): H 7.709 7.709 8.025 -0.316 RESID 598 (E): N 118.153 118.153 118.966 -0.813 RESID 598 (E): HA 3.867 3.867 4.028 -0.161 RESID 598 (E): C 179.389 179.389 179.345 0.044 RESID 598 (E): CA 58.974 58.974 59.104 -0.130 RESID 598 (E): CB 29.405 29.405 29.509 -0.104 RESID 598 (E): H 7.709 7.709 7.564 0.145 RESID 599 (L): N 121.286 121.286 120.117 1.169 RESID 599 (L): HA 3.983 3.983 4.024 -0.041 RESID 599 (L): C 179.658 179.658 179.170 0.488 RESID 599 (L): CA 57.775 57.775 57.756 0.019 RESID 599 (L): CB 41.350 41.350 41.819 -0.469 RESID 599 (L): H 8.044 8.044 7.981 0.063 RESID 600 (V): N 119.583 119.583 118.743 0.840 RESID 600 (V): HA 3.486 3.486 3.578 -0.092 RESID 600 (V): C 178.899 178.899 177.430 1.469 RESID 600 (V): CA 66.056 66.056 66.017 0.039 RESID 600 (V): CB 31.570 31.570 31.708 -0.138 RESID 600 (V): H 7.998 7.998 7.889 0.109 RESID 601 (E): N 119.073 119.073 119.699 -0.626 RESID 601 (E): HA 3.935 3.935 3.950 -0.015 RESID 601 (E): C 178.931 178.931 179.091 -0.160 RESID 601 (E): CA 58.647 58.647 59.601 -0.954 RESID 601 (E): CB 29.037 29.037 29.512 -0.475 RESID 601 (E): H 7.795 7.795 7.853 -0.058 RESID 602 (M): N 119.771 119.771 118.018 1.753 RESID 602 (M): HA 4.153 4.153 4.235 -0.082 RESID 602 (M): C 178.353 178.353 178.323 0.030 RESID 602 (M): CA 58.484 58.484 59.055 -0.571 RESID 602 (M): CB 32.433 32.433 32.593 -0.161 RESID 602 (M): H 7.910 7.910 8.055 -0.145 RESID 603 (V): N 120.332 120.332 121.003 -0.671 RESID 603 (V): HA 3.681 3.681 3.625 0.056 RESID 603 (V): C 178.203 178.203 178.057 0.146 RESID 603 (V): CA 65.588 65.588 66.244 -0.656 RESID 603 (V): CB 31.765 31.765 30.945 0.820 RESID 603 (V): H 7.792 7.792 7.806 -0.014 RESID 604 (K): N 121.047 121.047 119.486 1.561 RESID 604 (K): HA 3.971 3.971 4.043 -0.072 RESID 604 (K): CA 58.867 58.867 59.583 -0.716 RESID 604 (K): CB 32.743 32.743 31.875 0.868 RESID 604 (K): H 7.855 7.855 7.851 0.004 RESID 605 (A): HA 4.167 4.167 4.155 0.012 RESID 605 (A): C 179.644 179.644 179.849 -0.205 RESID 605 (A): CA 54.071 54.071 54.976 -0.905 RESID 605 (A): CB 18.386 18.386 18.228 0.158 RESID 606 (K): N 120.077 120.077 118.554 1.523 RESID 606 (K): HA 4.092 4.092 4.072 0.020 RESID 606 (K): C 178.218 178.218 178.989 -0.771 RESID 606 (K): CA 57.993 57.993 58.731 -0.738 RESID 606 (K): CB 32.333 32.333 32.080 0.253 RESID 606 (K): H 7.967 7.967 7.659 0.308 RESID 607 (K): N 120.979 120.979 120.022 0.957 RESID 607 (K): HA 4.105 4.105 4.059 0.046 RESID 607 (K): C 177.864 177.864 178.600 -0.736 RESID 607 (K): CA 57.993 57.993 58.672 -0.679 RESID 607 (K): CB 32.496 32.496 32.025 0.471 RESID 607 (K): H 8.013 8.013 7.949 0.064 RESID 608 (A): N 122.801 122.801 121.264 1.537 RESID 608 (A): HA 4.160 4.160 4.121 0.039 RESID 608 (A): C 179.035 179.035 179.520 -0.485 RESID 608 (A): CA 53.744 53.744 54.992 -1.248 RESID 608 (A): CB 18.440 18.440 18.121 0.319 RESID 608 (A): H 8.034 8.034 7.911 0.123 RESID 609 (A): N 121.524 121.524 120.454 1.070 RESID 609 (A): HA 4.194 4.194 3.921 0.273 RESID 609 (A): C 179.062 179.062 179.951 -0.889 RESID 609 (A): CA 53.635 53.635 55.146 -1.511 RESID 609 (A): CB 18.495 18.495 17.959 0.536 RESID 609 (A): H 7.930 7.930 7.938 -0.008 RESID 610 (Q): N 118.289 118.289 118.042 0.247 RESID 610 (Q): HA 4.149 4.149 4.066 0.083 RESID 610 (Q): C 177.230 177.230 178.443 -1.213 RESID 610 (Q): CA 57.040 57.040 58.692 -1.652 RESID 610 (Q): CB 28.928 28.928 28.572 0.356 RESID 610 (Q): H 7.996 7.996 7.776 0.220 RESID 611 (E): N 120.690 120.690 119.672 1.018 RESID 611 (E): HA 4.098 4.098 4.081 0.017 RESID 611 (E): C 177.237 177.237 179.377 -2.140 RESID 611 (E): CA 57.775 57.775 58.961 -1.186 RESID 611 (E): CB 29.854 29.854 29.327 0.527 RESID 611 (E): H 8.156 8.156 7.768 0.388 RESID 612 (Q): N 119.771 119.771 117.458 2.313 RESID 612 (Q): HA 4.186 4.186 4.240 -0.054 RESID 612 (Q): C 176.949 176.949 178.843 -1.894 RESID 612 (Q): CA 56.945 56.945 57.748 -0.803 RESID 612 (Q): CB 28.887 28.887 28.754 0.133 RESID 612 (Q): H 8.041 8.041 8.202 -0.161 RESID 613 (V): N 120.724 120.724 121.018 -0.294 RESID 613 (V): HA 3.901 3.901 3.715 0.186 RESID 613 (V): C 177.118 177.118 177.952 -0.834 RESID 613 (V): CA 63.714 63.714 65.953 -2.239 RESID 613 (V): CB 32.151 32.151 31.751 0.400 RESID 613 (V): H 7.857 7.857 7.544 0.313 RESID 614 (L): N 124.095 124.095 119.385 4.710 RESID 614 (L): HA 4.201 4.201 3.868 0.333 RESID 614 (L): C 177.918 177.918 178.539 -0.621 RESID 614 (L): CA 56.032 56.032 57.844 -1.812 RESID 614 (L): CB 42.085 42.085 41.321 0.764 RESID 614 (L): H 8.105 8.105 8.202 -0.097 RESID 615 (N): N 118.783 118.783 117.579 1.204 RESID 615 (N): HA 4.548 4.548 4.344 0.204 RESID 615 (N): C 175.745 175.745 176.289 -0.544 RESID 615 (N): CA 54.125 54.125 56.069 -1.944 RESID 615 (N): CB 38.587 38.587 38.580 0.007 RESID 615 (N): H 8.282 8.282 7.942 0.340 RESID 616 (A): N 123.857 123.857 119.678 4.179 RESID 616 (A): HA 4.223 4.223 4.246 -0.023 RESID 616 (A): C 178.327 178.327 179.957 -1.630 RESID 616 (A): CA 53.280 53.280 54.347 -1.067 RESID 616 (A): CB 18.876 18.876 18.767 0.109 RESID 616 (A): H 8.098 8.098 7.708 0.390 RESID 617 (S): N 114.101 114.101 114.044 0.057 RESID 617 (S): HA 4.337 4.337 4.358 -0.021 RESID 617 (S): C 178.463 178.463 175.686 2.777 RESID 617 (S): CA 58.865 58.865 60.096 -1.231 RESID 617 (S): CB 63.659 63.659 63.546 0.113 RESID 617 (S): H 8.098 8.098 7.740 0.358 RESID 618 (R): N 122.410 122.410 118.496 3.914 RESID 618 (R): HA 4.267 4.267 4.437 -0.170 RESID 618 (R): C 175.902 175.902 175.258 0.644 RESID 618 (R): CA 56.195 56.195 54.744 1.451 RESID 618 (R): CB 30.604 30.604 29.822 0.782 RESID 618 (R): H 8.012 8.012 7.735 0.277 RESID 619 (A): N 124.555 124.555 123.278 1.277 RESID 619 (A): HA 4.228 4.228 4.235 -0.007 RESID 619 (A): C 177.455 177.455 176.516 0.939 RESID 619 (A): CA 52.491 52.491 51.895 0.596 RESID 619 (A): CB 19.203 19.203 19.376 -0.173 RESID 619 (A): H 8.039 8.039 7.274 0.765 RESID 620 (K): N 121.286 121.286 117.232 4.054 RESID 620 (K): HA 4.233 4.233 4.042 0.191 RESID 620 (K): C 175.548 175.548 175.650 -0.102 RESID 620 (K): CA 56.304 56.304 56.579 -0.275 RESID 620 (K): CB 32.974 32.974 32.172 0.802 RESID 620 (K): H 8.139 8.139 8.560 -0.421 N HA C CA CB H RESID 553 (P): ----- 0.064 0.694 1.118 -0.523 ----- RESID 554 (W): 4.094 -0.262 1.591 1.558 0.288 0.662 RESID 555 (T): -0.168 0.073 -0.070 -0.941 1.292 0.971 RESID 556 (T): -0.201 -0.076 0.313 -0.689 0.315 0.266 RESID 557 (E): 0.481 -0.067 0.466 0.928 0.170 -0.217 RESID 558 (E): 0.621 -0.148 -0.529 1.008 2.305 -0.029 RESID 559 (Q): -0.266 -0.251 0.065 0.522 -0.631 0.273 RESID 560 (K): -1.034 -0.280 0.680 0.766 0.090 0.186 RESID 561 (L): -0.957 0.017 1.304 0.663 0.128 -0.167 RESID 562 (L): 1.749 -0.027 -1.018 0.085 0.067 0.439 RESID 563 (E): -0.047 0.035 0.766 0.624 0.121 0.340 RESID 564 (Q): -1.311 -0.010 0.439 -0.161 -0.259 0.375 RESID 565 (A): 2.874 0.322 -1.117 0.669 1.150 0.557 RESID 566 (L): 0.068 -0.188 -0.782 0.461 0.597 0.032 RESID 567 (K): -2.840 -0.263 -0.209 -0.702 0.043 -0.660 RESID 568 (T): 3.366 -0.447 -1.501 0.635 -0.001 0.379 RESID 569 (Y): -1.617 0.021 ----- -0.584 0.327 0.228 RESID 570 (P): ----- 0.207 -0.683 -0.051 1.155 ----- RESID 571 (V): -0.308 -0.201 ----- 0.162 -0.088 0.051 RESID 572 (N): ----- -0.227 -0.364 -0.064 -1.163 ----- RESID 573 (T): 0.521 -0.243 ----- 0.086 2.050 0.263 RESID 574 (P): ----- -0.023 -0.302 -1.037 -0.334 ----- RESID 575 (E): 2.348 -0.441 -0.451 1.606 -1.311 0.504 RESID 576 (R): -5.246 -0.873 0.043 0.337 0.923 -0.581 RESID 577 (W): -2.722 -0.456 -0.674 1.292 -0.464 0.115 RESID 578 (K): 3.559 -0.012 -0.090 0.736 1.231 -0.746 RESID 579 (K): 0.254 -0.664 0.474 0.496 -2.305 -0.329 RESID 580 (I): -0.067 -0.473 -0.823 1.265 -0.112 0.547 RESID 581 (A): -3.557 0.146 2.755 0.134 -1.162 -0.199 RESID 582 (E): 0.164 -0.287 -0.767 0.393 -0.548 -0.167 RESID 583 (A): -0.419 0.027 -1.489 -1.093 -0.783 -0.183 RESID 584 (V): 0.987 -0.100 ----- 0.152 -0.876 -0.180 RESID 585 (P): ----- -0.379 0.976 1.649 -0.139 ----- RESID 586 (G): -1.689 ----- 0.024 0.362 ----- 0.043 RESID 587 (R): -2.996 0.348 0.412 -1.595 1.888 -0.317 RESID 588 (T): -2.348 -0.033 0.759 -0.590 1.643 0.617 RESID 589 (K): 0.068 -0.347 -0.319 2.121 0.185 0.281 RESID 590 (K): 1.103 -0.134 0.287 1.126 1.224 0.019 RESID 591 (D): 0.645 -0.328 1.654 0.358 0.769 -0.189 RESID 592 (C): -0.721 -0.353 -1.501 2.088 -0.551 0.372 RESID 593 (M): -0.610 -0.996 0.147 0.134 1.127 -0.146 RESID 594 (K): -0.057 -0.138 -0.768 -0.061 0.306 0.402 RESID 595 (R): 0.128 -0.477 -0.971 -0.887 0.239 -0.041 RESID 596 (Y): -2.564 -0.087 -1.088 0.193 0.802 0.043 RESID 597 (K): -1.531 -0.043 0.342 -0.447 -0.095 -0.316 RESID 598 (E): -0.813 -0.161 0.044 -0.130 -0.104 0.145 RESID 599 (L): 1.169 -0.041 0.488 0.019 -0.469 0.063 RESID 600 (V): 0.840 -0.092 1.469 0.039 -0.138 0.109 RESID 601 (E): -0.626 -0.015 -0.160 -0.954 -0.475 -0.058 RESID 602 (M): 1.753 -0.082 0.030 -0.571 -0.161 -0.145 RESID 603 (V): -0.671 0.056 0.146 -0.656 0.820 -0.014 RESID 604 (K): 1.561 -0.072 ----- -0.716 0.868 0.004 RESID 605 (A): ----- 0.012 -0.205 -0.905 0.158 ----- RESID 606 (K): 1.523 0.020 -0.771 -0.738 0.253 0.308 RESID 607 (K): 0.957 0.046 -0.736 -0.679 0.471 0.064 RESID 608 (A): 1.537 0.039 -0.485 -1.248 0.319 0.123 RESID 609 (A): 1.070 0.273 -0.889 -1.511 0.536 -0.008 RESID 610 (Q): 0.247 0.083 -1.213 -1.652 0.356 0.220 RESID 611 (E): 1.018 0.017 -2.140 -1.186 0.527 0.388 RESID 612 (Q): 2.313 -0.054 -1.894 -0.803 0.133 -0.161 RESID 613 (V): -0.294 0.186 -0.834 -2.239 0.400 0.313 RESID 614 (L): 4.710 0.333 -0.621 -1.812 0.764 -0.097 RESID 615 (N): 1.204 0.204 -0.544 -1.944 0.007 0.340 RESID 616 (A): 4.179 -0.023 -1.630 -1.067 0.109 0.390 RESID 617 (S): 0.057 -0.021 2.777 -1.231 0.113 0.358 RESID 618 (R): 3.914 -0.170 0.644 1.451 0.782 0.277 RESID 619 (A): 1.277 -0.007 0.939 0.596 -0.173 0.765 RESID 620 (K): 4.054 0.191 -0.102 -0.275 0.802 -0.421 DATA CS_STAT_INFO N RMS: 1.983 ppm Count: 63 Average Difference: -0.325 +/- 1.972 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 70 Average Difference: 0.098 +/- 0.259 ppm DATA CS_STAT_INFO C RMS: 0.988 ppm Count: 63 Average Difference: 0.111 +/- 0.989 ppm DATA CS_STAT_INFO CA RMS: 0.986 ppm Count: 69 Average Difference: 0.058 +/- 0.992 ppm DATA CS_STAT_INFO CB RMS: 0.817 ppm Count: 68 Average Difference: -0.217 +/- 0.793 ppm DATA CS_STAT_INFO HN RMS: 0.349 ppm Count: 63 Average Difference: -0.108 +/- 0.335 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 552 (T): N 120.945 120.945 120.074 0.871 RESID 552 (T): HA 4.505 4.505 4.631 -0.126 RESID 552 (T): CA 59.439 59.439 58.708 0.731 RESID 552 (T): CB 69.599 69.599 70.391 -0.792 RESID 552 (T): H 8.265 8.265 7.752 0.513 RESID 553 (P): HA 4.485 4.485 4.282 0.203 RESID 553 (P): C 176.938 176.938 176.525 0.413 RESID 553 (P): CA 63.114 63.114 62.478 0.636 RESID 553 (P): CB 32.184 32.184 32.336 -0.152 RESID 554 (W): N 124.095 124.095 121.583 2.512 RESID 554 (W): HA 4.341 4.341 4.705 -0.364 RESID 554 (W): C 178.191 178.191 177.691 0.500 RESID 554 (W): CA 58.484 58.484 57.061 1.423 RESID 554 (W): CB 28.356 28.356 28.806 -0.450 RESID 554 (W): H 8.989 8.989 8.111 0.878 RESID 555 (T): N 115.804 115.804 116.904 -1.100 RESID 555 (T): HA 4.653 4.653 4.561 0.092 RESID 555 (T): C 176.011 176.011 175.836 0.175 RESID 555 (T): CA 60.145 60.145 61.084 -0.939 RESID 555 (T): CB 71.749 71.749 70.572 1.177 RESID 555 (T): H 8.800 8.800 8.086 0.714 RESID 556 (T): N 116.791 116.791 116.620 0.171 RESID 556 (T): HA 3.934 3.934 3.989 -0.055 RESID 556 (T): C 176.992 176.992 176.495 0.497 RESID 556 (T): CA 66.329 66.329 67.137 -0.808 RESID 556 (T): CB 68.616 68.616 68.402 0.214 RESID 556 (T): H 8.866 8.866 8.626 0.240 RESID 557 (E): N 121.303 121.303 120.382 0.921 RESID 557 (E): HA 4.006 4.006 4.018 -0.012 RESID 557 (E): C 179.310 179.310 178.768 0.542 RESID 557 (E): CA 60.226 60.226 59.379 0.847 RESID 557 (E): CB 29.155 29.155 28.883 0.272 RESID 557 (E): H 8.538 8.538 8.888 -0.350 RESID 558 (E): N 119.737 119.737 120.358 -0.621 RESID 558 (E): HA 3.915 3.915 3.987 -0.072 RESID 558 (E): C 178.844 178.844 179.240 -0.396 RESID 558 (E): CA 60.009 60.009 59.431 0.578 RESID 558 (E): CB 31.434 31.434 29.509 1.925 RESID 558 (E): H 7.831 7.831 7.639 0.192 RESID 559 (Q): N 119.328 119.328 118.946 0.382 RESID 559 (Q): HA 4.117 4.117 4.233 -0.116 RESID 559 (Q): C 178.155 178.155 178.408 -0.253 RESID 559 (Q): CA 59.355 59.355 58.728 0.627 RESID 559 (Q): CB 27.985 27.985 28.679 -0.694 RESID 559 (Q): H 8.608 8.608 8.012 0.596 RESID 560 (K): N 119.311 119.311 120.094 -0.783 RESID 560 (K): HA 4.105 4.105 4.159 -0.054 RESID 560 (K): C 179.880 179.880 179.349 0.531 RESID 560 (K): CA 59.737 59.737 59.522 0.215 RESID 560 (K): CB 32.061 32.061 32.432 -0.371 RESID 560 (K): H 8.000 8.000 7.728 0.272 RESID 561 (L): N 120.026 120.026 119.688 0.338 RESID 561 (L): HA 4.126 4.126 4.092 0.034 RESID 561 (L): C 180.452 180.452 178.744 1.708 RESID 561 (L): CA 58.320 58.320 57.507 0.813 RESID 561 (L): CB 41.813 41.813 41.671 0.142 RESID 561 (L): H 7.814 7.814 8.452 -0.638 RESID 562 (L): N 122.427 122.427 121.779 0.648 RESID 562 (L): HA 3.996 3.996 4.109 -0.113 RESID 562 (L): C 177.428 177.428 178.228 -0.800 RESID 562 (L): CA 58.429 58.429 58.646 -0.217 RESID 562 (L): CB 41.867 41.867 41.945 -0.078 RESID 562 (L): H 8.374 8.374 8.252 0.122 RESID 563 (E): N 117.574 117.574 117.615 -0.041 RESID 563 (E): HA 3.839 3.839 3.929 -0.090 RESID 563 (E): C 179.907 179.907 179.034 0.873 RESID 563 (E): CA 60.145 60.145 59.296 0.849 RESID 563 (E): CB 29.405 29.405 29.320 0.085 RESID 563 (E): H 8.541 8.541 7.840 0.701 RESID 564 (Q): N 117.659 117.659 119.992 -2.333 RESID 564 (Q): HA 4.003 4.003 4.006 -0.003 RESID 564 (Q): C 178.490 178.490 177.914 0.576 RESID 564 (Q): CA 58.375 58.375 58.852 -0.477 RESID 564 (Q): CB 28.507 28.507 28.683 -0.176 RESID 564 (Q): H 8.098 8.098 8.204 -0.106 RESID 565 (A): N 125.117 125.117 121.432 3.685 RESID 565 (A): HA 4.093 4.093 3.954 0.139 RESID 565 (A): C 178.681 178.681 179.908 -1.227 RESID 565 (A): CA 55.324 55.324 54.615 0.709 RESID 565 (A): CB 19.312 19.312 18.385 0.927 RESID 565 (A): H 8.270 8.270 7.788 0.482 RESID 566 (L): N 117.217 117.217 118.772 -1.555 RESID 566 (L): HA 3.581 3.581 3.931 -0.350 RESID 566 (L): C 178.409 178.409 179.339 -0.930 RESID 566 (L): CA 57.557 57.557 56.956 0.600 RESID 566 (L): CB 42.044 42.044 41.648 0.396 RESID 566 (L): H 8.170 8.170 8.241 -0.071 RESID 567 (K): N 115.429 115.429 119.698 -4.269 RESID 567 (K): HA 3.928 3.928 4.135 -0.207 RESID 567 (K): C 177.809 177.809 177.742 0.067 RESID 567 (K): CA 57.666 57.666 58.924 -1.258 RESID 567 (K): CB 32.714 32.714 32.477 0.237 RESID 567 (K): H 6.960 6.960 7.788 -0.828 RESID 568 (T): N 117.847 117.847 113.901 3.946 RESID 568 (T): HA 3.468 3.468 4.025 -0.557 RESID 568 (T): C 173.447 173.447 174.393 -0.946 RESID 568 (T): CA 65.620 65.620 64.552 1.068 RESID 568 (T): CB 69.080 69.080 69.143 -0.063 RESID 568 (T): H 8.024 8.024 7.459 0.565 RESID 569 (Y): N 118.409 118.409 120.639 -2.230 RESID 569 (Y): HA 4.900 4.900 4.871 0.029 RESID 569 (Y): CA 53.800 53.800 54.126 -0.326 RESID 569 (Y): CB 37.265 37.265 38.111 -0.846 RESID 569 (Y): H 7.690 7.690 7.548 0.142 RESID 570 (P): HA 4.507 4.507 4.456 0.051 RESID 570 (P): C 177.728 177.728 178.164 -0.436 RESID 570 (P): CA 62.297 62.297 61.954 0.343 RESID 570 (P): CB 33.572 33.572 32.934 0.638 RESID 571 (V): N 120.230 120.230 119.842 0.388 RESID 571 (V): HA 3.467 3.467 3.586 -0.119 RESID 571 (V): CA 65.214 65.214 64.720 0.494 RESID 571 (V): CB 32.035 32.035 32.153 -0.118 RESID 571 (V): H 8.601 8.601 8.514 0.087 RESID 572 (N): HA 4.477 4.477 4.650 -0.173 RESID 572 (N): C 175.194 175.194 175.689 -0.495 RESID 572 (N): CA 54.180 54.180 54.154 0.026 RESID 572 (N): CB 36.964 36.964 38.149 -1.185 RESID 573 (T): N 119.345 119.345 118.573 0.772 RESID 573 (T): HA 4.255 4.255 4.496 -0.241 RESID 573 (T): CA 62.108 62.108 60.948 1.160 RESID 573 (T): CB 70.852 70.852 69.272 1.580 RESID 573 (T): H 7.721 7.721 7.422 0.299 RESID 574 (P): HA 4.286 4.286 4.428 -0.142 RESID 574 (P): C 176.938 176.938 176.708 0.230 RESID 574 (P): CA 63.387 63.387 64.331 -0.943 RESID 574 (P): CB 31.720 31.720 32.094 -0.374 RESID 575 (E): N 118.953 118.953 117.125 1.828 RESID 575 (E): HA 4.044 4.044 4.515 -0.471 RESID 575 (E): C 176.475 176.475 177.254 -0.779 RESID 575 (E): CA 56.958 56.958 55.210 1.748 RESID 575 (E): CB 27.321 27.321 28.639 -1.317 RESID 575 (E): H 9.066 9.066 8.453 0.613 RESID 576 (R): N 116.246 116.246 121.487 -5.241 RESID 576 (R): HA 2.953 2.953 3.715 -0.762 RESID 576 (R): C 177.319 177.319 177.249 0.070 RESID 576 (R): CA 60.962 60.962 60.716 0.246 RESID 576 (R): CB 31.107 31.107 30.109 0.998 RESID 576 (R): H 7.048 7.048 7.437 -0.389 RESID 577 (W): N 114.935 114.935 116.112 -1.177 RESID 577 (W): HA 4.066 4.066 4.462 -0.396 RESID 577 (W): C 177.782 177.782 178.239 -0.457 RESID 577 (W): CA 60.690 60.690 58.933 1.757 RESID 577 (W): CB 28.396 28.396 28.890 -0.494 RESID 577 (W): H 8.238 8.238 8.002 0.236 RESID 578 (K): N 122.682 122.682 119.627 3.055 RESID 578 (K): HA 3.976 3.976 4.078 -0.102 RESID 578 (K): C 178.872 178.872 178.660 0.212 RESID 578 (K): CA 59.791 59.791 59.087 0.704 RESID 578 (K): CB 32.714 32.714 31.742 0.972 RESID 578 (K): H 7.686 7.686 7.594 0.092 RESID 579 (K): N 118.732 118.732 120.149 -1.417 RESID 579 (K): HA 3.601 3.601 4.191 -0.590 RESID 579 (K): C 179.362 179.362 178.900 0.462 RESID 579 (K): CA 58.593 58.593 58.554 0.039 RESID 579 (K): CB 29.569 29.569 31.883 -2.314 RESID 579 (K): H 7.375 7.375 7.625 -0.250 RESID 580 (I): N 120.281 120.281 119.755 0.526 RESID 580 (I): HA 3.411 3.411 3.854 -0.443 RESID 580 (I): C 176.747 176.747 177.576 -0.829 RESID 580 (I): CA 65.892 65.892 64.720 1.172 RESID 580 (I): CB 37.617 37.617 37.794 -0.176 RESID 580 (I): H 8.206 8.206 8.025 0.181 RESID 581 (A): N 119.004 119.004 122.871 -3.867 RESID 581 (A): HA 4.209 4.209 3.999 0.210 RESID 581 (A): C 181.487 181.487 178.874 2.613 RESID 581 (A): CA 55.351 55.351 55.246 0.105 RESID 581 (A): CB 17.187 17.187 18.285 -1.098 RESID 581 (A): H 7.944 7.944 7.854 0.090 RESID 582 (E): N 117.557 117.557 117.338 0.219 RESID 582 (E): HA 3.866 3.866 4.107 -0.241 RESID 582 (E): C 177.659 177.659 178.625 -0.966 RESID 582 (E): CA 58.613 58.613 58.267 0.346 RESID 582 (E): CB 29.223 29.223 29.701 -0.478 RESID 582 (E): H 7.722 7.722 7.809 -0.087 RESID 583 (A): N 120.247 120.247 120.654 -0.407 RESID 583 (A): HA 4.330 4.330 4.258 0.072 RESID 583 (A): C 176.311 176.311 177.872 -1.561 RESID 583 (A): CA 52.533 52.533 53.733 -1.200 RESID 583 (A): CB 19.414 19.414 20.037 -0.623 RESID 583 (A): H 7.486 7.486 7.522 -0.036 RESID 584 (V): N 120.230 120.230 119.190 1.040 RESID 584 (V): HA 4.422 4.422 4.508 -0.086 RESID 584 (V): CA 59.330 59.330 58.781 0.549 RESID 584 (V): CB 31.681 31.681 32.559 -0.878 RESID 584 (V): H 7.486 7.486 7.691 -0.205 RESID 585 (P): HA 4.235 4.235 4.519 -0.284 RESID 585 (P): C 178.000 178.000 178.318 -0.318 RESID 585 (P): CA 64.095 64.095 62.722 1.373 RESID 585 (P): CB 31.666 31.666 32.399 -0.733 RESID 586 (G): N 111.258 111.258 109.308 1.950 RESID 586 (G): C 174.077 174.077 174.140 -0.063 RESID 586 (G): CA 45.218 45.218 44.987 0.231 RESID 586 (G): H 8.470 8.470 8.609 -0.139 RESID 587 (R): N 118.885 118.885 123.124 -4.239 RESID 587 (R): HA 4.888 4.888 4.297 0.591 RESID 587 (R): C 175.875 175.875 176.275 -0.400 RESID 587 (R): CA 52.327 52.327 54.783 -2.456 RESID 587 (R): CB 32.360 32.360 30.741 1.619 RESID 587 (R): H 7.588 7.588 7.423 0.165 RESID 588 (T): N 111.905 111.905 114.241 -2.336 RESID 588 (T): HA 4.543 4.543 4.674 -0.131 RESID 588 (T): C 176.502 176.502 175.632 0.870 RESID 588 (T): CA 60.335 60.335 60.387 -0.052 RESID 588 (T): CB 72.376 72.376 70.718 1.658 RESID 588 (T): H 8.919 8.919 8.576 0.343 RESID 589 (K): N 122.529 122.529 121.893 0.636 RESID 589 (K): HA 3.936 3.936 4.080 -0.144 RESID 589 (K): C 177.945 177.945 178.600 -0.655 RESID 589 (K): CA 61.181 61.181 59.528 1.653 RESID 589 (K): CB 32.197 32.197 31.757 0.440 RESID 589 (K): H 9.076 9.076 8.735 0.341 RESID 590 (K): N 118.443 118.443 117.104 1.339 RESID 590 (K): HA 3.869 3.869 3.956 -0.087 RESID 590 (K): C 178.888 178.888 177.743 1.145 RESID 590 (K): CA 59.819 59.819 59.188 0.631 RESID 590 (K): CB 32.360 32.360 31.796 0.564 RESID 590 (K): H 8.199 8.199 8.278 -0.079 RESID 591 (D): N 120.281 120.281 121.616 -1.335 RESID 591 (D): HA 4.341 4.341 4.675 -0.334 RESID 591 (D): C 179.771 179.771 178.725 1.046 RESID 591 (D): CA 57.258 57.258 56.968 0.290 RESID 591 (D): CB 41.758 41.758 40.490 1.268 RESID 591 (D): H 7.806 7.806 7.782 0.024 RESID 592 (C): N 118.153 118.153 118.801 -0.648 RESID 592 (C): HA 4.316 4.316 4.485 -0.169 RESID 592 (C): C 175.773 175.773 177.396 -1.623 RESID 592 (C): CA 64.939 64.939 64.219 0.720 RESID 592 (C): CB 27.048 27.048 27.635 -0.587 RESID 592 (C): H 8.551 8.551 8.053 0.498 RESID 593 (M): N 119.107 119.107 119.594 -0.487 RESID 593 (M): HA 3.011 3.011 3.920 -0.909 RESID 593 (M): C 178.256 178.256 177.943 0.313 RESID 593 (M): CA 59.546 59.546 59.230 0.316 RESID 593 (M): CB 33.099 33.099 32.266 0.834 RESID 593 (M): H 8.226 8.226 8.122 0.104 RESID 594 (K): N 120.230 120.230 119.793 0.437 RESID 594 (K): HA 3.881 3.881 3.987 -0.106 RESID 594 (K): C 178.396 178.396 179.270 -0.874 RESID 594 (K): CA 59.355 59.355 59.780 -0.425 RESID 594 (K): CB 32.520 32.520 32.298 0.222 RESID 594 (K): H 7.947 7.947 7.941 0.006 RESID 595 (R): N 119.498 119.498 119.979 -0.481 RESID 595 (R): HA 3.863 3.863 4.320 -0.457 RESID 595 (R): C 177.728 177.728 178.523 -0.795 RESID 595 (R): CA 56.958 56.958 58.147 -1.189 RESID 595 (R): CB 29.432 29.432 29.569 -0.137 RESID 595 (R): H 7.964 7.964 8.342 -0.378 RESID 596 (Y): N 118.375 118.375 121.210 -2.835 RESID 596 (Y): HA 4.077 4.077 4.253 -0.176 RESID 596 (Y): C 176.072 176.072 177.412 -1.340 RESID 596 (Y): CA 61.219 61.219 61.105 0.114 RESID 596 (Y): CB 39.197 39.197 38.518 0.679 RESID 596 (Y): H 8.161 8.161 8.109 0.052 RESID 597 (K): N 117.932 117.932 119.298 -1.366 RESID 597 (K): HA 3.583 3.583 3.735 -0.152 RESID 597 (K): C 178.941 178.941 178.813 0.128 RESID 597 (K): CA 59.542 59.542 59.226 0.316 RESID 597 (K): CB 32.002 32.002 31.903 0.099 RESID 597 (K): H 7.709 7.709 8.096 -0.387 RESID 598 (E): N 118.153 118.153 119.859 -1.706 RESID 598 (E): HA 3.867 3.867 3.976 -0.109 RESID 598 (E): C 179.389 179.389 179.046 0.343 RESID 598 (E): CA 58.974 58.974 59.300 -0.326 RESID 598 (E): CB 29.405 29.405 29.511 -0.106 RESID 598 (E): H 7.709 7.709 7.671 0.038 RESID 599 (L): N 121.286 121.286 120.104 1.182 RESID 599 (L): HA 3.983 3.983 3.966 0.017 RESID 599 (L): C 179.658 179.658 179.175 0.483 RESID 599 (L): CA 57.775 57.775 58.009 -0.234 RESID 599 (L): CB 41.350 41.350 41.771 -0.421 RESID 599 (L): H 8.044 8.044 8.025 0.019 RESID 600 (V): N 119.583 119.583 118.814 0.769 RESID 600 (V): HA 3.486 3.486 3.519 -0.033 RESID 600 (V): C 178.899 178.899 177.602 1.297 RESID 600 (V): CA 66.056 66.056 66.374 -0.318 RESID 600 (V): CB 31.570 31.570 31.582 -0.012 RESID 600 (V): H 7.998 7.998 8.217 -0.219 RESID 601 (E): N 119.073 119.073 119.159 -0.086 RESID 601 (E): HA 3.935 3.935 4.027 -0.092 RESID 601 (E): C 178.931 178.931 179.286 -0.355 RESID 601 (E): CA 58.647 58.647 58.913 -0.265 RESID 601 (E): CB 29.037 29.037 29.196 -0.159 RESID 601 (E): H 7.795 7.795 7.712 0.083 RESID 602 (M): N 119.771 119.771 119.647 0.124 RESID 602 (M): HA 4.153 4.153 4.161 -0.008 RESID 602 (M): C 178.353 178.353 178.483 -0.130 RESID 602 (M): CA 58.484 58.484 59.655 -1.171 RESID 602 (M): CB 32.433 32.433 32.868 -0.435 RESID 602 (M): H 7.910 7.910 8.262 -0.352 RESID 603 (V): N 120.332 120.332 120.006 0.326 RESID 603 (V): HA 3.681 3.681 3.501 0.180 RESID 603 (V): C 178.203 178.203 178.005 0.198 RESID 603 (V): CA 65.588 65.588 66.723 -1.135 RESID 603 (V): CB 31.765 31.765 31.204 0.561 RESID 603 (V): H 7.792 7.792 8.035 -0.243 RESID 604 (K): N 121.047 121.047 119.361 1.686 RESID 604 (K): HA 3.971 3.971 3.962 0.009 RESID 604 (K): CA 58.867 58.867 59.763 -0.896 RESID 604 (K): CB 32.743 32.743 32.148 0.595 RESID 604 (K): H 7.855 7.855 7.972 -0.117 RESID 605 (A): HA 4.167 4.167 4.101 0.066 RESID 605 (A): C 179.644 179.644 179.763 -0.119 RESID 605 (A): CA 54.071 54.071 55.103 -1.032 RESID 605 (A): CB 18.386 18.386 18.228 0.158 RESID 606 (K): N 120.077 120.077 118.338 1.739 RESID 606 (K): HA 4.092 4.092 3.888 0.204 RESID 606 (K): C 178.218 178.218 178.967 -0.749 RESID 606 (K): CA 57.993 57.993 59.801 -1.808 RESID 606 (K): CB 32.333 32.333 32.213 0.120 RESID 606 (K): H 7.967 7.967 8.085 -0.118 RESID 607 (K): N 120.979 120.979 119.624 1.355 RESID 607 (K): HA 4.105 4.105 4.021 0.084 RESID 607 (K): C 177.864 177.864 178.757 -0.893 RESID 607 (K): CA 57.993 57.993 59.214 -1.221 RESID 607 (K): CB 32.496 32.496 32.519 -0.023 RESID 607 (K): H 8.013 8.013 7.625 0.388 RESID 608 (A): N 122.801 122.801 121.044 1.757 RESID 608 (A): HA 4.160 4.160 4.097 0.063 RESID 608 (A): C 179.035 179.035 179.522 -0.487 RESID 608 (A): CA 53.744 53.744 54.901 -1.157 RESID 608 (A): CB 18.440 18.440 18.360 0.080 RESID 608 (A): H 8.034 8.034 7.916 0.118 RESID 609 (A): N 121.524 121.524 119.942 1.582 RESID 609 (A): HA 4.194 4.194 4.100 0.094 RESID 609 (A): C 179.062 179.062 179.629 -0.567 RESID 609 (A): CA 53.635 53.635 54.697 -1.062 RESID 609 (A): CB 18.495 18.495 18.425 0.070 RESID 609 (A): H 7.930 7.930 7.996 -0.066 RESID 610 (Q): N 118.289 118.289 117.865 0.424 RESID 610 (Q): HA 4.149 4.149 4.227 -0.078 RESID 610 (Q): C 177.230 177.230 177.818 -0.588 RESID 610 (Q): CA 57.040 57.040 57.813 -0.773 RESID 610 (Q): CB 28.928 28.928 28.890 0.038 RESID 610 (Q): H 7.996 7.996 7.789 0.207 RESID 611 (E): N 120.690 120.690 120.836 -0.146 RESID 611 (E): HA 4.098 4.098 4.029 0.069 RESID 611 (E): C 177.237 177.237 178.595 -1.358 RESID 611 (E): CA 57.775 57.775 59.563 -1.788 RESID 611 (E): CB 29.854 29.854 29.609 0.245 RESID 611 (E): H 8.156 8.156 8.223 -0.067 RESID 612 (Q): N 119.771 119.771 117.744 2.027 RESID 612 (Q): HA 4.186 4.186 4.125 0.061 RESID 612 (Q): C 176.949 176.949 178.510 -1.561 RESID 612 (Q): CA 56.945 56.945 58.745 -1.800 RESID 612 (Q): CB 28.887 28.887 28.420 0.467 RESID 612 (Q): H 8.041 8.041 8.111 -0.070 RESID 613 (V): N 120.724 120.724 120.649 0.075 RESID 613 (V): HA 3.901 3.901 3.822 0.079 RESID 613 (V): C 177.118 177.118 177.607 -0.489 RESID 613 (V): CA 63.714 63.714 65.413 -1.699 RESID 613 (V): CB 32.151 32.151 31.610 0.541 RESID 613 (V): H 7.857 7.857 7.584 0.273 RESID 614 (L): N 124.095 124.095 121.712 2.383 RESID 614 (L): HA 4.201 4.201 3.848 0.353 RESID 614 (L): C 177.918 177.918 178.282 -0.364 RESID 614 (L): CA 56.032 56.032 58.404 -2.372 RESID 614 (L): CB 42.085 42.085 41.681 0.404 RESID 614 (L): H 8.105 8.105 8.063 0.042 RESID 615 (N): N 118.783 118.783 117.284 1.499 RESID 615 (N): HA 4.548 4.548 4.440 0.108 RESID 615 (N): C 175.745 175.745 177.902 -2.157 RESID 615 (N): CA 54.125 54.125 55.962 -1.837 RESID 615 (N): CB 38.587 38.587 38.182 0.405 RESID 615 (N): H 8.282 8.282 8.421 -0.139 RESID 616 (A): N 123.857 123.857 121.484 2.373 RESID 616 (A): HA 4.223 4.223 4.206 0.017 RESID 616 (A): C 178.327 178.327 178.500 -0.173 RESID 616 (A): CA 53.280 53.280 54.356 -1.076 RESID 616 (A): CB 18.876 18.876 18.517 0.359 RESID 616 (A): H 8.098 8.098 7.444 0.654 RESID 617 (S): N 114.101 114.101 113.561 0.540 RESID 617 (S): HA 4.337 4.337 4.306 0.031 RESID 617 (S): C 178.463 178.463 176.794 1.669 RESID 617 (S): CA 58.865 58.865 60.964 -2.099 RESID 617 (S): CB 63.659 63.659 63.568 0.091 RESID 617 (S): H 8.098 8.098 7.712 0.386 RESID 618 (R): N 122.410 122.410 119.652 2.758 RESID 618 (R): HA 4.267 4.267 4.347 -0.080 RESID 618 (R): C 175.902 175.902 176.382 -0.480 RESID 618 (R): CA 56.195 56.195 55.712 0.484 RESID 618 (R): CB 30.604 30.604 29.806 0.798 RESID 618 (R): H 8.012 8.012 7.683 0.329 RESID 619 (A): N 124.555 124.555 124.093 0.462 RESID 619 (A): HA 4.228 4.228 4.317 -0.089 RESID 619 (A): C 177.455 177.455 176.455 1.000 RESID 619 (A): CA 52.491 52.491 52.432 0.059 RESID 619 (A): CB 19.203 19.203 19.398 -0.195 RESID 619 (A): H 8.039 8.039 7.399 0.640 RESID 620 (K): N 121.286 121.286 121.312 -0.026 RESID 620 (K): HA 4.233 4.233 4.500 -0.267 RESID 620 (K): C 175.548 175.548 175.558 -0.010 RESID 620 (K): CA 56.304 56.304 55.595 0.709 RESID 620 (K): CB 32.974 32.974 33.121 -0.147 RESID 620 (K): H 8.139 8.139 8.155 -0.016 N HA C CA CB H RESID 553 (P): ----- 0.203 0.413 0.636 -0.152 ----- RESID 554 (W): 2.512 -0.364 0.500 1.423 -0.450 0.878 RESID 555 (T): -1.100 0.092 0.175 -0.939 1.177 0.714 RESID 556 (T): 0.171 -0.055 0.497 -0.808 0.214 0.240 RESID 557 (E): 0.921 -0.012 0.542 0.847 0.272 -0.350 RESID 558 (E): -0.621 -0.072 -0.396 0.578 1.925 0.192 RESID 559 (Q): 0.382 -0.116 -0.253 0.627 -0.694 0.596 RESID 560 (K): -0.783 -0.054 0.531 0.215 -0.371 0.272 RESID 561 (L): 0.338 0.034 1.708 0.813 0.142 -0.638 RESID 562 (L): 0.648 -0.113 -0.800 -0.217 -0.078 0.122 RESID 563 (E): -0.041 -0.090 0.873 0.849 0.085 0.701 RESID 564 (Q): -2.333 -0.003 0.576 -0.477 -0.176 -0.106 RESID 565 (A): 3.685 0.139 -1.227 0.709 0.927 0.482 RESID 566 (L): -1.555 -0.350 -0.930 0.600 0.396 -0.071 RESID 567 (K): -4.269 -0.207 0.067 -1.258 0.237 -0.828 RESID 568 (T): 3.946 -0.557 -0.946 1.068 -0.063 0.565 RESID 569 (Y): -2.230 0.029 ----- -0.326 -0.846 0.142 RESID 570 (P): ----- 0.051 -0.436 0.343 0.638 ----- RESID 571 (V): 0.388 -0.119 ----- 0.494 -0.118 0.087 RESID 572 (N): ----- -0.173 -0.495 0.026 -1.185 ----- RESID 573 (T): 0.772 -0.241 ----- 1.160 1.580 0.299 RESID 574 (P): ----- -0.142 0.230 -0.943 -0.374 ----- RESID 575 (E): 1.828 -0.471 -0.779 1.748 -1.317 0.613 RESID 576 (R): -5.241 -0.762 0.070 0.246 0.998 -0.389 RESID 577 (W): -1.177 -0.396 -0.457 1.757 -0.494 0.236 RESID 578 (K): 3.055 -0.102 0.212 0.704 0.972 0.092 RESID 579 (K): -1.417 -0.590 0.462 0.039 -2.314 -0.250 RESID 580 (I): 0.526 -0.443 -0.829 1.172 -0.176 0.181 RESID 581 (A): -3.867 0.210 2.613 0.105 -1.098 0.090 RESID 582 (E): 0.219 -0.241 -0.966 0.346 -0.478 -0.087 RESID 583 (A): -0.407 0.072 -1.561 -1.200 -0.623 -0.036 RESID 584 (V): 1.040 -0.086 ----- 0.549 -0.878 -0.205 RESID 585 (P): ----- -0.284 -0.318 1.373 -0.733 ----- RESID 586 (G): 1.950 ----- -0.063 0.231 ----- -0.139 RESID 587 (R): -4.239 0.591 -0.400 -2.456 1.619 0.165 RESID 588 (T): -2.336 -0.131 0.870 -0.052 1.658 0.343 RESID 589 (K): 0.636 -0.144 -0.655 1.653 0.440 0.341 RESID 590 (K): 1.339 -0.087 1.145 0.631 0.564 -0.079 RESID 591 (D): -1.335 -0.334 1.046 0.290 1.268 0.024 RESID 592 (C): -0.648 -0.169 -1.623 0.720 -0.587 0.498 RESID 593 (M): -0.487 -0.909 0.313 0.316 0.834 0.104 RESID 594 (K): 0.437 -0.106 -0.874 -0.425 0.222 0.006 RESID 595 (R): -0.481 -0.457 -0.795 -1.189 -0.137 -0.378 RESID 596 (Y): -2.835 -0.176 -1.340 0.114 0.679 0.052 RESID 597 (K): -1.366 -0.152 0.128 0.316 0.099 -0.387 RESID 598 (E): -1.706 -0.109 0.343 -0.326 -0.106 0.038 RESID 599 (L): 1.182 0.017 0.483 -0.234 -0.421 0.019 RESID 600 (V): 0.769 -0.033 1.297 -0.318 -0.012 -0.219 RESID 601 (E): -0.086 -0.092 -0.355 -0.265 -0.159 0.083 RESID 602 (M): 0.124 -0.008 -0.130 -1.171 -0.435 -0.352 RESID 603 (V): 0.326 0.180 0.198 -1.135 0.561 -0.243 RESID 604 (K): 1.686 0.009 ----- -0.896 0.595 -0.117 RESID 605 (A): ----- 0.066 -0.119 -1.032 0.158 ----- RESID 606 (K): 1.739 0.204 -0.749 -1.808 0.120 -0.118 RESID 607 (K): 1.355 0.084 -0.893 -1.221 -0.023 0.388 RESID 608 (A): 1.757 0.063 -0.487 -1.157 0.080 0.118 RESID 609 (A): 1.582 0.094 -0.567 -1.062 0.070 -0.066 RESID 610 (Q): 0.424 -0.078 -0.588 -0.773 0.038 0.207 RESID 611 (E): -0.146 0.069 -1.358 -1.788 0.245 -0.067 RESID 612 (Q): 2.027 0.061 -1.561 -1.800 0.467 -0.070 RESID 613 (V): 0.075 0.079 -0.489 -1.699 0.541 0.273 RESID 614 (L): 2.383 0.353 -0.364 -2.372 0.404 0.042 RESID 615 (N): 1.499 0.108 -2.157 -1.837 0.405 -0.139 RESID 616 (A): 2.373 0.017 -0.173 -1.076 0.359 0.654 RESID 617 (S): 0.540 0.031 1.669 -2.099 0.091 0.386 RESID 618 (R): 2.758 -0.080 -0.480 0.484 0.798 0.329 RESID 619 (A): 0.462 -0.089 1.000 0.059 -0.195 0.640 RESID 620 (K): -0.026 -0.267 -0.010 0.709 -0.147 -0.016 DATA CS_STAT_INFO N RMS: 1.862 ppm Count: 63 Average Difference: -0.127 +/- 1.872 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 70 Average Difference: 0.089 +/- 0.249 ppm DATA CS_STAT_INFO C RMS: 0.886 ppm Count: 63 Average Difference: 0.137 +/- 0.883 ppm DATA CS_STAT_INFO CA RMS: 1.041 ppm Count: 69 Average Difference: 0.140 +/- 1.039 ppm DATA CS_STAT_INFO CB RMS: 0.741 ppm Count: 68 Average Difference: -0.092 +/- 0.741 ppm DATA CS_STAT_INFO HN RMS: 0.351 ppm Count: 63 Average Difference: -0.101 +/- 0.338 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 552 (T): N 120.945 120.945 120.374 0.571 RESID 552 (T): HA 4.505 4.505 4.336 0.169 RESID 552 (T): CA 59.439 59.439 59.867 -0.428 RESID 552 (T): CB 69.599 69.599 69.213 0.386 RESID 552 (T): H 8.265 8.265 7.982 0.283 RESID 553 (P): HA 4.485 4.485 3.931 0.554 RESID 553 (P): C 176.938 176.938 176.053 0.885 RESID 553 (P): CA 63.114 63.114 61.593 1.521 RESID 553 (P): CB 32.184 32.184 32.676 -0.492 RESID 554 (W): N 124.095 124.095 119.416 4.679 RESID 554 (W): HA 4.341 4.341 4.418 -0.077 RESID 554 (W): C 178.191 178.191 176.581 1.610 RESID 554 (W): CA 58.484 58.484 58.080 0.404 RESID 554 (W): CB 28.356 28.356 28.769 -0.413 RESID 554 (W): H 8.989 8.989 8.403 0.586 RESID 555 (T): N 115.804 115.804 117.798 -1.994 RESID 555 (T): HA 4.653 4.653 4.530 0.123 RESID 555 (T): C 176.011 176.011 175.835 0.176 RESID 555 (T): CA 60.145 60.145 61.200 -1.055 RESID 555 (T): CB 71.749 71.749 70.285 1.464 RESID 555 (T): H 8.800 8.800 8.012 0.788 RESID 556 (T): N 116.791 116.791 116.481 0.310 RESID 556 (T): HA 3.934 3.934 3.924 0.010 RESID 556 (T): C 176.992 176.992 176.571 0.421 RESID 556 (T): CA 66.329 66.329 67.274 -0.945 RESID 556 (T): CB 68.616 68.616 68.647 -0.031 RESID 556 (T): H 8.866 8.866 8.499 0.367 RESID 557 (E): N 121.303 121.303 120.856 0.447 RESID 557 (E): HA 4.006 4.006 4.124 -0.118 RESID 557 (E): C 179.310 179.310 179.021 0.289 RESID 557 (E): CA 60.226 60.226 59.146 1.080 RESID 557 (E): CB 29.155 29.155 29.031 0.124 RESID 557 (E): H 8.538 8.538 8.550 -0.012 RESID 558 (E): N 119.737 119.737 120.096 -0.359 RESID 558 (E): HA 3.915 3.915 4.103 -0.188 RESID 558 (E): C 178.844 178.844 179.202 -0.358 RESID 558 (E): CA 60.009 60.009 59.687 0.322 RESID 558 (E): CB 31.434 31.434 29.420 2.014 RESID 558 (E): H 7.831 7.831 7.935 -0.104 RESID 559 (Q): N 119.328 119.328 119.055 0.273 RESID 559 (Q): HA 4.117 4.117 4.210 -0.093 RESID 559 (Q): C 178.155 178.155 178.359 -0.204 RESID 559 (Q): CA 59.355 59.355 58.861 0.494 RESID 559 (Q): CB 27.985 27.985 28.876 -0.891 RESID 559 (Q): H 8.608 8.608 8.249 0.359 RESID 560 (K): N 119.311 119.311 120.722 -1.411 RESID 560 (K): HA 4.105 4.105 4.189 -0.084 RESID 560 (K): C 179.880 179.880 179.334 0.546 RESID 560 (K): CA 59.737 59.737 59.559 0.179 RESID 560 (K): CB 32.061 32.061 32.298 -0.237 RESID 560 (K): H 8.000 8.000 7.813 0.187 RESID 561 (L): N 120.026 120.026 119.924 0.102 RESID 561 (L): HA 4.126 4.126 4.025 0.101 RESID 561 (L): C 180.452 180.452 179.099 1.353 RESID 561 (L): CA 58.320 58.320 57.776 0.544 RESID 561 (L): CB 41.813 41.813 41.711 0.102 RESID 561 (L): H 7.814 7.814 7.816 -0.002 RESID 562 (L): N 122.427 122.427 120.898 1.529 RESID 562 (L): HA 3.996 3.996 4.083 -0.087 RESID 562 (L): C 177.428 177.428 178.222 -0.794 RESID 562 (L): CA 58.429 58.429 58.236 0.193 RESID 562 (L): CB 41.867 41.867 41.674 0.193 RESID 562 (L): H 8.374 8.374 7.768 0.606 RESID 563 (E): N 117.574 117.574 117.813 -0.239 RESID 563 (E): HA 3.839 3.839 3.854 -0.015 RESID 563 (E): C 179.907 179.907 179.097 0.810 RESID 563 (E): CA 60.145 60.145 59.396 0.749 RESID 563 (E): CB 29.405 29.405 29.301 0.104 RESID 563 (E): H 8.541 8.541 8.349 0.192 RESID 564 (Q): N 117.659 117.659 118.643 -0.984 RESID 564 (Q): HA 4.003 4.003 4.123 -0.120 RESID 564 (Q): C 178.490 178.490 177.754 0.736 RESID 564 (Q): CA 58.375 58.375 57.981 0.394 RESID 564 (Q): CB 28.507 28.507 28.495 0.012 RESID 564 (Q): H 8.098 8.098 7.769 0.329 RESID 565 (A): N 125.117 125.117 122.630 2.487 RESID 565 (A): HA 4.093 4.093 3.960 0.133 RESID 565 (A): C 178.681 178.681 179.944 -1.263 RESID 565 (A): CA 55.324 55.324 54.811 0.513 RESID 565 (A): CB 19.312 19.312 18.160 1.152 RESID 565 (A): H 8.270 8.270 7.812 0.458 RESID 566 (L): N 117.217 117.217 117.099 0.118 RESID 566 (L): HA 3.581 3.581 3.788 -0.207 RESID 566 (L): C 178.409 178.409 179.220 -0.811 RESID 566 (L): CA 57.557 57.557 57.222 0.334 RESID 566 (L): CB 42.044 42.044 41.444 0.599 RESID 566 (L): H 8.170 8.170 8.228 -0.058 RESID 567 (K): N 115.429 115.429 118.603 -3.174 RESID 567 (K): HA 3.928 3.928 4.168 -0.240 RESID 567 (K): C 177.809 177.809 178.010 -0.201 RESID 567 (K): CA 57.666 57.666 58.649 -0.983 RESID 567 (K): CB 32.714 32.714 32.426 0.288 RESID 567 (K): H 6.960 6.960 7.683 -0.723 RESID 568 (T): N 117.847 117.847 114.122 3.725 RESID 568 (T): HA 3.468 3.468 3.952 -0.484 RESID 568 (T): C 173.447 173.447 174.517 -1.070 RESID 568 (T): CA 65.620 65.620 64.933 0.687 RESID 568 (T): CB 69.080 69.080 69.015 0.065 RESID 568 (T): H 8.024 8.024 7.682 0.342 RESID 569 (Y): N 118.409 118.409 120.427 -2.018 RESID 569 (Y): HA 4.900 4.900 4.853 0.047 RESID 569 (Y): CA 53.800 53.800 54.146 -0.346 RESID 569 (Y): CB 37.265 37.265 37.816 -0.551 RESID 569 (Y): H 7.690 7.690 7.579 0.111 RESID 570 (P): HA 4.507 4.507 4.333 0.174 RESID 570 (P): C 177.728 177.728 178.233 -0.505 RESID 570 (P): CA 62.297 62.297 62.407 -0.110 RESID 570 (P): CB 33.572 33.572 32.835 0.737 RESID 571 (V): N 120.230 120.230 121.047 -0.817 RESID 571 (V): HA 3.467 3.467 3.556 -0.089 RESID 571 (V): CA 65.214 65.214 65.122 0.092 RESID 571 (V): CB 32.035 32.035 32.230 -0.195 RESID 571 (V): H 8.601 8.601 8.496 0.105 RESID 572 (N): HA 4.477 4.477 4.728 -0.251 RESID 572 (N): C 175.194 175.194 175.257 -0.063 RESID 572 (N): CA 54.180 54.180 53.876 0.304 RESID 572 (N): CB 36.964 36.964 38.135 -1.171 RESID 573 (T): N 119.345 119.345 118.296 1.049 RESID 573 (T): HA 4.255 4.255 4.615 -0.360 RESID 573 (T): CA 62.108 62.108 60.588 1.520 RESID 573 (T): CB 70.852 70.852 69.229 1.623 RESID 573 (T): H 7.721 7.721 7.454 0.267 RESID 574 (P): HA 4.286 4.286 4.402 -0.116 RESID 574 (P): C 176.938 176.938 176.943 -0.005 RESID 574 (P): CA 63.387 63.387 64.234 -0.847 RESID 574 (P): CB 31.720 31.720 32.174 -0.454 RESID 575 (E): N 118.953 118.953 118.127 0.826 RESID 575 (E): HA 4.044 4.044 4.453 -0.409 RESID 575 (E): C 176.475 176.475 177.196 -0.721 RESID 575 (E): CA 56.958 56.958 55.775 1.183 RESID 575 (E): CB 27.321 27.321 28.620 -1.300 RESID 575 (E): H 9.066 9.066 8.477 0.589 RESID 576 (R): N 116.246 116.246 121.272 -5.026 RESID 576 (R): HA 2.953 2.953 3.778 -0.825 RESID 576 (R): C 177.319 177.319 177.459 -0.140 RESID 576 (R): CA 60.962 60.962 60.489 0.473 RESID 576 (R): CB 31.107 31.107 30.053 1.054 RESID 576 (R): H 7.048 7.048 7.508 -0.460 RESID 577 (W): N 114.935 114.935 117.538 -2.603 RESID 577 (W): HA 4.066 4.066 4.425 -0.359 RESID 577 (W): C 177.782 177.782 178.434 -0.652 RESID 577 (W): CA 60.690 60.690 59.660 1.030 RESID 577 (W): CB 28.396 28.396 28.689 -0.293 RESID 577 (W): H 8.238 8.238 8.028 0.210 RESID 578 (K): N 122.682 122.682 117.379 5.303 RESID 578 (K): HA 3.976 3.976 4.066 -0.090 RESID 578 (K): C 178.872 178.872 178.703 0.169 RESID 578 (K): CA 59.791 59.791 58.325 1.466 RESID 578 (K): CB 32.714 32.714 31.214 1.500 RESID 578 (K): H 7.686 7.686 7.909 -0.223 RESID 579 (K): N 118.732 118.732 119.073 -0.341 RESID 579 (K): HA 3.601 3.601 3.932 -0.331 RESID 579 (K): C 179.362 179.362 178.622 0.740 RESID 579 (K): CA 58.593 58.593 58.320 0.273 RESID 579 (K): CB 29.569 29.569 31.995 -2.426 RESID 579 (K): H 7.375 7.375 7.606 -0.231 RESID 580 (I): N 120.281 120.281 119.984 0.297 RESID 580 (I): HA 3.411 3.411 3.810 -0.399 RESID 580 (I): C 176.747 176.747 177.573 -0.826 RESID 580 (I): CA 65.892 65.892 64.651 1.241 RESID 580 (I): CB 37.617 37.617 37.688 -0.071 RESID 580 (I): H 8.206 8.206 7.821 0.385 RESID 581 (A): N 119.004 119.004 122.347 -3.343 RESID 581 (A): HA 4.209 4.209 4.222 -0.013 RESID 581 (A): C 181.487 181.487 178.531 2.956 RESID 581 (A): CA 55.351 55.351 55.171 0.180 RESID 581 (A): CB 17.187 17.187 18.396 -1.209 RESID 581 (A): H 7.944 7.944 7.830 0.114 RESID 582 (E): N 117.557 117.557 117.070 0.487 RESID 582 (E): HA 3.866 3.866 4.209 -0.343 RESID 582 (E): C 177.659 177.659 177.895 -0.236 RESID 582 (E): CA 58.613 58.613 57.979 0.634 RESID 582 (E): CB 29.223 29.223 29.347 -0.124 RESID 582 (E): H 7.722 7.722 7.634 0.088 RESID 583 (A): N 120.247 120.247 120.899 -0.652 RESID 583 (A): HA 4.330 4.330 4.355 -0.025 RESID 583 (A): C 176.311 176.311 177.666 -1.355 RESID 583 (A): CA 52.533 52.533 53.425 -0.892 RESID 583 (A): CB 19.414 19.414 20.532 -1.118 RESID 583 (A): H 7.486 7.486 7.470 0.016 RESID 584 (V): N 120.230 120.230 118.546 1.684 RESID 584 (V): HA 4.422 4.422 4.569 -0.147 RESID 584 (V): CA 59.330 59.330 59.142 0.188 RESID 584 (V): CB 31.681 31.681 32.968 -1.287 RESID 584 (V): H 7.486 7.486 7.704 -0.218 RESID 585 (P): HA 4.235 4.235 4.598 -0.363 RESID 585 (P): C 178.000 178.000 178.383 -0.383 RESID 585 (P): CA 64.095 64.095 62.811 1.284 RESID 585 (P): CB 31.666 31.666 32.797 -1.131 RESID 586 (G): N 111.258 111.258 107.178 4.080 RESID 586 (G): C 174.077 174.077 174.128 -0.051 RESID 586 (G): CA 45.218 45.218 45.431 -0.213 RESID 586 (G): H 8.470 8.470 8.647 -0.177 RESID 587 (R): N 118.885 118.885 122.794 -3.909 RESID 587 (R): HA 4.888 4.888 4.492 0.396 RESID 587 (R): C 175.875 175.875 175.537 0.338 RESID 587 (R): CA 52.327 52.327 53.659 -1.332 RESID 587 (R): CB 32.360 32.360 30.863 1.496 RESID 587 (R): H 7.588 7.588 7.732 -0.144 RESID 588 (T): N 111.905 111.905 119.354 -7.449 RESID 588 (T): HA 4.543 4.543 4.468 0.075 RESID 588 (T): C 176.502 176.502 175.487 1.015 RESID 588 (T): CA 60.335 60.335 62.485 -2.150 RESID 588 (T): CB 72.376 72.376 70.225 2.151 RESID 588 (T): H 8.919 8.919 8.415 0.504 RESID 589 (K): N 122.529 122.529 122.790 -0.261 RESID 589 (K): HA 3.936 3.936 4.217 -0.281 RESID 589 (K): C 177.945 177.945 178.407 -0.462 RESID 589 (K): CA 61.181 61.181 59.164 2.017 RESID 589 (K): CB 32.197 32.197 31.804 0.393 RESID 589 (K): H 9.076 9.076 8.668 0.408 RESID 590 (K): N 118.443 118.443 117.214 1.229 RESID 590 (K): HA 3.869 3.869 3.947 -0.078 RESID 590 (K): C 178.888 178.888 178.129 0.759 RESID 590 (K): CA 59.819 59.819 59.371 0.448 RESID 590 (K): CB 32.360 32.360 31.644 0.716 RESID 590 (K): H 8.199 8.199 8.222 -0.023 RESID 591 (D): N 120.281 120.281 121.386 -1.105 RESID 591 (D): HA 4.341 4.341 4.681 -0.340 RESID 591 (D): C 179.771 179.771 178.789 0.982 RESID 591 (D): CA 57.258 57.258 57.796 -0.538 RESID 591 (D): CB 41.758 41.758 40.506 1.252 RESID 591 (D): H 7.806 7.806 7.840 -0.034 RESID 592 (C): N 118.153 118.153 118.932 -0.779 RESID 592 (C): HA 4.316 4.316 4.375 -0.059 RESID 592 (C): C 175.773 175.773 176.764 -0.991 RESID 592 (C): CA 64.939 64.939 63.662 1.277 RESID 592 (C): CB 27.048 27.048 27.309 -0.261 RESID 592 (C): H 8.551 8.551 7.937 0.614 RESID 593 (M): N 119.107 119.107 119.672 -0.565 RESID 593 (M): HA 3.011 3.011 3.638 -0.627 RESID 593 (M): C 178.256 178.256 178.286 -0.030 RESID 593 (M): CA 59.546 59.546 59.287 0.259 RESID 593 (M): CB 33.099 33.099 31.967 1.132 RESID 593 (M): H 8.226 8.226 8.052 0.174 RESID 594 (K): N 120.230 120.230 119.074 1.156 RESID 594 (K): HA 3.881 3.881 4.029 -0.148 RESID 594 (K): C 178.396 178.396 179.340 -0.944 RESID 594 (K): CA 59.355 59.355 58.922 0.433 RESID 594 (K): CB 32.520 32.520 31.807 0.713 RESID 594 (K): H 7.947 7.947 7.910 0.037 RESID 595 (R): N 119.498 119.498 120.395 -0.897 RESID 595 (R): HA 3.863 3.863 4.344 -0.481 RESID 595 (R): C 177.728 177.728 178.734 -1.006 RESID 595 (R): CA 56.958 56.958 57.996 -1.038 RESID 595 (R): CB 29.432 29.432 29.352 0.080 RESID 595 (R): H 7.964 7.964 8.153 -0.189 RESID 596 (Y): N 118.375 118.375 120.529 -2.154 RESID 596 (Y): HA 4.077 4.077 4.216 -0.139 RESID 596 (Y): C 176.072 176.072 177.207 -1.135 RESID 596 (Y): CA 61.219 61.219 60.872 0.347 RESID 596 (Y): CB 39.197 39.197 38.586 0.611 RESID 596 (Y): H 8.161 8.161 8.195 -0.034 RESID 597 (K): N 117.932 117.932 120.062 -2.130 RESID 597 (K): HA 3.583 3.583 3.674 -0.091 RESID 597 (K): C 178.941 178.941 178.388 0.553 RESID 597 (K): CA 59.542 59.542 60.122 -0.580 RESID 597 (K): CB 32.002 32.002 32.119 -0.117 RESID 597 (K): H 7.709 7.709 7.917 -0.208 RESID 598 (E): N 118.153 118.153 119.452 -1.299 RESID 598 (E): HA 3.867 3.867 3.955 -0.088 RESID 598 (E): C 179.389 179.389 179.159 0.230 RESID 598 (E): CA 58.974 58.974 59.369 -0.395 RESID 598 (E): CB 29.405 29.405 29.521 -0.116 RESID 598 (E): H 7.709 7.709 7.953 -0.244 RESID 599 (L): N 121.286 121.286 120.055 1.231 RESID 599 (L): HA 3.983 3.983 3.954 0.029 RESID 599 (L): C 179.658 179.658 178.877 0.781 RESID 599 (L): CA 57.775 57.775 57.978 -0.203 RESID 599 (L): CB 41.350 41.350 41.653 -0.303 RESID 599 (L): H 8.044 8.044 7.967 0.077 RESID 600 (V): N 119.583 119.583 118.360 1.223 RESID 600 (V): HA 3.486 3.486 3.603 -0.117 RESID 600 (V): C 178.899 178.899 178.221 0.678 RESID 600 (V): CA 66.056 66.056 65.931 0.125 RESID 600 (V): CB 31.570 31.570 31.062 0.507 RESID 600 (V): H 7.998 7.998 7.887 0.111 RESID 601 (E): N 119.073 119.073 119.974 -0.901 RESID 601 (E): HA 3.935 3.935 4.013 -0.077 RESID 601 (E): C 178.931 178.931 179.271 -0.340 RESID 601 (E): CA 58.647 58.647 59.458 -0.811 RESID 601 (E): CB 29.037 29.037 29.411 -0.374 RESID 601 (E): H 7.795 7.795 8.109 -0.314 RESID 602 (M): N 119.771 119.771 118.241 1.530 RESID 602 (M): HA 4.153 4.153 4.175 -0.022 RESID 602 (M): C 178.353 178.353 178.996 -0.643 RESID 602 (M): CA 58.484 58.484 59.281 -0.797 RESID 602 (M): CB 32.433 32.433 32.941 -0.508 RESID 602 (M): H 7.910 7.910 8.157 -0.247 RESID 603 (V): N 120.332 120.332 116.528 3.804 RESID 603 (V): HA 3.681 3.681 3.689 -0.008 RESID 603 (V): C 178.203 178.203 177.592 0.611 RESID 603 (V): CA 65.588 65.588 66.412 -0.824 RESID 603 (V): CB 31.765 31.765 31.271 0.494 RESID 603 (V): H 7.792 7.792 8.078 -0.286 RESID 604 (K): N 121.047 121.047 120.066 0.981 RESID 604 (K): HA 3.971 3.971 4.136 -0.165 RESID 604 (K): CA 58.867 58.867 58.987 -0.120 RESID 604 (K): CB 32.743 32.743 32.260 0.483 RESID 604 (K): H 7.855 7.855 7.568 0.287 RESID 605 (A): HA 4.167 4.167 4.178 -0.011 RESID 605 (A): C 179.644 179.644 179.408 0.236 RESID 605 (A): CA 54.071 54.071 54.969 -0.898 RESID 605 (A): CB 18.386 18.386 18.242 0.144 RESID 606 (K): N 120.077 120.077 119.339 0.738 RESID 606 (K): HA 4.092 4.092 4.050 0.043 RESID 606 (K): C 178.218 178.218 178.486 -0.268 RESID 606 (K): CA 57.993 57.993 59.055 -1.062 RESID 606 (K): CB 32.333 32.333 32.208 0.125 RESID 606 (K): H 7.967 7.967 8.014 -0.047 RESID 607 (K): N 120.979 120.979 119.271 1.708 RESID 607 (K): HA 4.105 4.105 4.015 0.090 RESID 607 (K): C 177.864 177.864 178.631 -0.767 RESID 607 (K): CA 57.993 57.993 59.408 -1.415 RESID 607 (K): CB 32.496 32.496 32.519 -0.023 RESID 607 (K): H 8.013 8.013 7.831 0.182 RESID 608 (A): N 122.801 122.801 121.461 1.340 RESID 608 (A): HA 4.160 4.160 4.003 0.157 RESID 608 (A): C 179.035 179.035 179.104 -0.069 RESID 608 (A): CA 53.744 53.744 55.033 -1.289 RESID 608 (A): CB 18.440 18.440 18.226 0.214 RESID 608 (A): H 8.034 8.034 7.797 0.237 RESID 609 (A): N 121.524 121.524 120.208 1.316 RESID 609 (A): HA 4.194 4.194 3.953 0.241 RESID 609 (A): C 179.062 179.062 179.879 -0.817 RESID 609 (A): CA 53.635 53.635 54.982 -1.347 RESID 609 (A): CB 18.495 18.495 18.190 0.305 RESID 609 (A): H 7.930 7.930 7.988 -0.058 RESID 610 (Q): N 118.289 118.289 118.600 -0.311 RESID 610 (Q): HA 4.149 4.149 4.038 0.111 RESID 610 (Q): C 177.230 177.230 178.004 -0.774 RESID 610 (Q): CA 57.040 57.040 58.695 -1.655 RESID 610 (Q): CB 28.928 28.928 28.506 0.422 RESID 610 (Q): H 7.996 7.996 7.982 0.014 RESID 611 (E): N 120.690 120.690 119.277 1.413 RESID 611 (E): HA 4.098 4.098 4.010 0.088 RESID 611 (E): C 177.237 177.237 179.195 -1.958 RESID 611 (E): CA 57.775 57.775 59.020 -1.244 RESID 611 (E): CB 29.854 29.854 29.507 0.347 RESID 611 (E): H 8.156 8.156 7.923 0.233 RESID 612 (Q): N 119.771 119.771 118.852 0.919 RESID 612 (Q): HA 4.186 4.186 4.094 0.092 RESID 612 (Q): C 176.949 176.949 178.805 -1.856 RESID 612 (Q): CA 56.945 56.945 58.854 -1.909 RESID 612 (Q): CB 28.887 28.887 28.976 -0.089 RESID 612 (Q): H 8.041 8.041 8.218 -0.177 RESID 613 (V): N 120.724 120.724 120.409 0.315 RESID 613 (V): HA 3.901 3.901 3.684 0.217 RESID 613 (V): C 177.118 177.118 178.187 -1.069 RESID 613 (V): CA 63.714 63.714 66.076 -2.362 RESID 613 (V): CB 32.151 32.151 31.642 0.509 RESID 613 (V): H 7.857 7.857 7.518 0.339 RESID 614 (L): N 124.095 124.095 119.682 4.413 RESID 614 (L): HA 4.201 4.201 4.008 0.193 RESID 614 (L): C 177.918 177.918 178.880 -0.962 RESID 614 (L): CA 56.032 56.032 57.469 -1.437 RESID 614 (L): CB 42.085 42.085 41.085 1.000 RESID 614 (L): H 8.105 8.105 8.192 -0.087 RESID 615 (N): N 118.783 118.783 118.168 0.615 RESID 615 (N): HA 4.548 4.548 4.465 0.083 RESID 615 (N): C 175.745 175.745 177.314 -1.569 RESID 615 (N): CA 54.125 54.125 56.299 -2.174 RESID 615 (N): CB 38.587 38.587 38.644 -0.056 RESID 615 (N): H 8.282 8.282 8.071 0.211 RESID 616 (A): N 123.857 123.857 121.493 2.364 RESID 616 (A): HA 4.223 4.223 4.157 0.066 RESID 616 (A): C 178.327 178.327 178.832 -0.505 RESID 616 (A): CA 53.280 53.280 54.472 -1.192 RESID 616 (A): CB 18.876 18.876 18.392 0.484 RESID 616 (A): H 8.098 8.098 7.787 0.311 RESID 617 (S): N 114.101 114.101 112.259 1.842 RESID 617 (S): HA 4.337 4.337 4.259 0.078 RESID 617 (S): C 178.463 178.463 176.249 2.214 RESID 617 (S): CA 58.865 58.865 60.593 -1.728 RESID 617 (S): CB 63.659 63.659 63.379 0.280 RESID 617 (S): H 8.098 8.098 7.808 0.290 RESID 618 (R): N 122.410 122.410 119.355 3.055 RESID 618 (R): HA 4.267 4.267 4.297 -0.030 RESID 618 (R): C 175.902 175.902 176.184 -0.282 RESID 618 (R): CA 56.195 56.195 56.329 -0.134 RESID 618 (R): CB 30.604 30.604 30.737 -0.133 RESID 618 (R): H 8.012 8.012 7.360 0.652 RESID 619 (A): N 124.555 124.555 121.778 2.777 RESID 619 (A): HA 4.228 4.228 4.326 -0.098 RESID 619 (A): C 177.455 177.455 177.570 -0.115 RESID 619 (A): CA 52.491 52.491 52.801 -0.310 RESID 619 (A): CB 19.203 19.203 17.864 1.339 RESID 619 (A): H 8.039 8.039 7.566 0.473 RESID 620 (K): N 121.286 121.286 121.592 -0.306 RESID 620 (K): HA 4.233 4.233 4.366 -0.133 RESID 620 (K): C 175.548 175.548 176.869 -1.321 RESID 620 (K): CA 56.304 56.304 56.732 -0.428 RESID 620 (K): CB 32.974 32.974 33.475 -0.501 RESID 620 (K): H 8.139 8.139 8.273 -0.134 N HA C CA CB H RESID 553 (P): ----- 0.554 0.885 1.521 -0.492 ----- RESID 554 (W): 4.679 -0.077 1.610 0.404 -0.413 0.586 RESID 555 (T): -1.994 0.123 0.176 -1.055 1.464 0.788 RESID 556 (T): 0.310 0.010 0.421 -0.945 -0.031 0.367 RESID 557 (E): 0.447 -0.118 0.289 1.080 0.124 -0.012 RESID 558 (E): -0.359 -0.188 -0.358 0.322 2.014 -0.104 RESID 559 (Q): 0.273 -0.093 -0.204 0.494 -0.891 0.359 RESID 560 (K): -1.411 -0.084 0.546 0.179 -0.237 0.187 RESID 561 (L): 0.102 0.101 1.353 0.544 0.102 -0.002 RESID 562 (L): 1.529 -0.087 -0.794 0.193 0.193 0.606 RESID 563 (E): -0.239 -0.015 0.810 0.749 0.104 0.192 RESID 564 (Q): -0.984 -0.120 0.736 0.394 0.012 0.329 RESID 565 (A): 2.487 0.133 -1.263 0.513 1.152 0.458 RESID 566 (L): 0.118 -0.207 -0.811 0.334 0.599 -0.058 RESID 567 (K): -3.174 -0.240 -0.201 -0.983 0.288 -0.723 RESID 568 (T): 3.725 -0.484 -1.070 0.687 0.065 0.342 RESID 569 (Y): -2.018 0.047 ----- -0.346 -0.551 0.111 RESID 570 (P): ----- 0.174 -0.505 -0.110 0.737 ----- RESID 571 (V): -0.817 -0.089 ----- 0.092 -0.195 0.105 RESID 572 (N): ----- -0.251 -0.063 0.304 -1.171 ----- RESID 573 (T): 1.049 -0.360 ----- 1.520 1.623 0.267 RESID 574 (P): ----- -0.116 -0.005 -0.847 -0.454 ----- RESID 575 (E): 0.826 -0.409 -0.721 1.183 -1.300 0.589 RESID 576 (R): -5.026 -0.825 -0.140 0.473 1.054 -0.460 RESID 577 (W): -2.603 -0.359 -0.652 1.030 -0.293 0.210 RESID 578 (K): 5.303 -0.090 0.169 1.466 1.500 -0.223 RESID 579 (K): -0.341 -0.331 0.740 0.273 -2.426 -0.231 RESID 580 (I): 0.297 -0.399 -0.826 1.241 -0.071 0.385 RESID 581 (A): -3.343 -0.013 2.956 0.180 -1.209 0.114 RESID 582 (E): 0.487 -0.343 -0.236 0.634 -0.124 0.088 RESID 583 (A): -0.652 -0.025 -1.355 -0.892 -1.118 0.016 RESID 584 (V): 1.684 -0.147 ----- 0.188 -1.287 -0.218 RESID 585 (P): ----- -0.363 -0.383 1.284 -1.131 ----- RESID 586 (G): 4.080 ----- -0.051 -0.213 ----- -0.177 RESID 587 (R): -3.909 0.396 0.338 -1.332 1.496 -0.144 RESID 588 (T): -7.449 0.075 1.015 -2.150 2.151 0.504 RESID 589 (K): -0.261 -0.281 -0.462 2.017 0.393 0.408 RESID 590 (K): 1.229 -0.078 0.759 0.448 0.716 -0.023 RESID 591 (D): -1.105 -0.340 0.982 -0.538 1.252 -0.034 RESID 592 (C): -0.779 -0.059 -0.991 1.277 -0.261 0.614 RESID 593 (M): -0.565 -0.627 -0.030 0.259 1.132 0.174 RESID 594 (K): 1.156 -0.148 -0.944 0.433 0.713 0.037 RESID 595 (R): -0.897 -0.481 -1.006 -1.038 0.080 -0.189 RESID 596 (Y): -2.154 -0.139 -1.135 0.347 0.611 -0.034 RESID 597 (K): -2.130 -0.091 0.553 -0.580 -0.117 -0.208 RESID 598 (E): -1.299 -0.088 0.230 -0.395 -0.116 -0.244 RESID 599 (L): 1.231 0.029 0.781 -0.203 -0.303 0.077 RESID 600 (V): 1.223 -0.117 0.678 0.125 0.507 0.111 RESID 601 (E): -0.901 -0.077 -0.340 -0.811 -0.374 -0.314 RESID 602 (M): 1.530 -0.022 -0.643 -0.797 -0.508 -0.247 RESID 603 (V): 3.804 -0.008 0.611 -0.824 0.494 -0.286 RESID 604 (K): 0.981 -0.165 ----- -0.120 0.483 0.287 RESID 605 (A): ----- -0.011 0.236 -0.898 0.144 ----- RESID 606 (K): 0.738 0.043 -0.268 -1.062 0.125 -0.047 RESID 607 (K): 1.708 0.090 -0.767 -1.415 -0.023 0.182 RESID 608 (A): 1.340 0.157 -0.069 -1.289 0.214 0.237 RESID 609 (A): 1.316 0.241 -0.817 -1.347 0.305 -0.058 RESID 610 (Q): -0.311 0.111 -0.774 -1.655 0.422 0.014 RESID 611 (E): 1.413 0.088 -1.958 -1.244 0.347 0.233 RESID 612 (Q): 0.919 0.092 -1.856 -1.909 -0.089 -0.177 RESID 613 (V): 0.315 0.217 -1.069 -2.362 0.509 0.339 RESID 614 (L): 4.413 0.193 -0.962 -1.437 1.000 -0.087 RESID 615 (N): 0.615 0.083 -1.569 -2.174 -0.056 0.211 RESID 616 (A): 2.364 0.066 -0.505 -1.192 0.484 0.311 RESID 617 (S): 1.842 0.078 2.214 -1.728 0.280 0.290 RESID 618 (R): 3.055 -0.030 -0.282 -0.134 -0.133 0.652 RESID 619 (A): 2.777 -0.098 -0.115 -0.310 1.339 0.473 RESID 620 (K): -0.306 -0.133 -1.321 -0.428 -0.501 -0.134 DATA CS_STAT_INFO N RMS: 2.273 ppm Count: 63 Average Difference: -0.268 +/- 2.275 ppm DATA CS_STAT_INFO HA RMS: 0.246 ppm Count: 70 Average Difference: 0.072 +/- 0.237 ppm DATA CS_STAT_INFO C RMS: 0.932 ppm Count: 63 Average Difference: 0.134 +/- 0.929 ppm DATA CS_STAT_INFO CA RMS: 1.013 ppm Count: 69 Average Difference: 0.188 +/- 1.002 ppm DATA CS_STAT_INFO CB RMS: 0.840 ppm Count: 68 Average Difference: -0.158 +/- 0.831 ppm DATA CS_STAT_INFO HN RMS: 0.316 ppm Count: 63 Average Difference: -0.113 +/- 0.298 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 552 (T): N 120.945 120.945 115.762 5.183 RESID 552 (T): HA 4.505 4.505 4.503 0.002 RESID 552 (T): CA 59.439 59.439 58.806 0.633 RESID 552 (T): CB 69.599 69.599 68.953 0.646 RESID 552 (T): H 8.265 8.265 8.684 -0.419 RESID 553 (P): HA 4.485 4.485 4.525 -0.040 RESID 553 (P): C 176.938 176.938 176.419 0.519 RESID 553 (P): CA 63.114 63.114 62.580 0.534 RESID 553 (P): CB 32.184 32.184 32.451 -0.267 RESID 554 (W): N 124.095 124.095 124.870 -0.775 RESID 554 (W): HA 4.341 4.341 4.544 -0.203 RESID 554 (W): C 178.191 178.191 176.708 1.483 RESID 554 (W): CA 58.484 58.484 56.869 1.615 RESID 554 (W): CB 28.356 28.356 28.928 -0.572 RESID 554 (W): H 8.989 8.989 8.409 0.580 RESID 555 (T): N 115.804 115.804 117.435 -1.631 RESID 555 (T): HA 4.653 4.653 4.556 0.097 RESID 555 (T): C 176.011 176.011 175.783 0.228 RESID 555 (T): CA 60.145 60.145 61.294 -1.149 RESID 555 (T): CB 71.749 71.749 70.297 1.452 RESID 555 (T): H 8.800 8.800 8.055 0.745 RESID 556 (T): N 116.791 116.791 117.686 -0.895 RESID 556 (T): HA 3.934 3.934 3.952 -0.018 RESID 556 (T): C 176.992 176.992 176.594 0.398 RESID 556 (T): CA 66.329 66.329 66.383 -0.054 RESID 556 (T): CB 68.616 68.616 68.737 -0.121 RESID 556 (T): H 8.866 8.866 8.600 0.266 RESID 557 (E): N 121.303 121.303 121.138 0.165 RESID 557 (E): HA 4.006 4.006 4.173 -0.167 RESID 557 (E): C 179.310 179.310 178.793 0.517 RESID 557 (E): CA 60.226 60.226 59.446 0.780 RESID 557 (E): CB 29.155 29.155 28.654 0.501 RESID 557 (E): H 8.538 8.538 8.779 -0.241 RESID 558 (E): N 119.737 119.737 119.670 0.067 RESID 558 (E): HA 3.915 3.915 4.227 -0.312 RESID 558 (E): C 178.844 178.844 179.129 -0.285 RESID 558 (E): CA 60.009 60.009 59.260 0.749 RESID 558 (E): CB 31.434 31.434 29.111 2.323 RESID 558 (E): H 7.831 7.831 7.970 -0.139 RESID 559 (Q): N 119.328 119.328 119.353 -0.025 RESID 559 (Q): HA 4.117 4.117 4.200 -0.083 RESID 559 (Q): C 178.155 178.155 178.052 0.103 RESID 559 (Q): CA 59.355 59.355 58.761 0.594 RESID 559 (Q): CB 27.985 27.985 28.960 -0.975 RESID 559 (Q): H 8.608 8.608 8.471 0.137 RESID 560 (K): N 119.311 119.311 118.929 0.382 RESID 560 (K): HA 4.105 4.105 4.254 -0.149 RESID 560 (K): C 179.880 179.880 179.104 0.776 RESID 560 (K): CA 59.737 59.737 58.895 0.842 RESID 560 (K): CB 32.061 32.061 31.929 0.132 RESID 560 (K): H 8.000 8.000 7.768 0.232 RESID 561 (L): N 120.026 120.026 120.394 -0.368 RESID 561 (L): HA 4.126 4.126 4.108 0.018 RESID 561 (L): C 180.452 180.452 179.244 1.208 RESID 561 (L): CA 58.320 58.320 57.388 0.932 RESID 561 (L): CB 41.813 41.813 41.672 0.141 RESID 561 (L): H 7.814 7.814 7.734 0.080 RESID 562 (L): N 122.427 122.427 121.225 1.202 RESID 562 (L): HA 3.996 3.996 4.090 -0.094 RESID 562 (L): C 177.428 177.428 178.167 -0.739 RESID 562 (L): CA 58.429 58.429 58.282 0.147 RESID 562 (L): CB 41.867 41.867 41.609 0.258 RESID 562 (L): H 8.374 8.374 7.987 0.387 RESID 563 (E): N 117.574 117.574 117.690 -0.116 RESID 563 (E): HA 3.839 3.839 3.846 -0.007 RESID 563 (E): C 179.907 179.907 178.895 1.012 RESID 563 (E): CA 60.145 60.145 59.234 0.911 RESID 563 (E): CB 29.405 29.405 29.214 0.191 RESID 563 (E): H 8.541 8.541 7.735 0.806 RESID 564 (Q): N 117.659 117.659 120.032 -2.373 RESID 564 (Q): HA 4.003 4.003 3.919 0.084 RESID 564 (Q): C 178.490 178.490 177.253 1.237 RESID 564 (Q): CA 58.375 58.375 58.650 -0.275 RESID 564 (Q): CB 28.507 28.507 28.168 0.339 RESID 564 (Q): H 8.098 8.098 8.072 0.026 RESID 565 (A): N 125.117 125.117 120.221 4.896 RESID 565 (A): HA 4.093 4.093 3.916 0.177 RESID 565 (A): C 178.681 178.681 180.022 -1.341 RESID 565 (A): CA 55.324 55.324 54.333 0.991 RESID 565 (A): CB 19.312 19.312 18.383 0.929 RESID 565 (A): H 8.270 8.270 7.561 0.709 RESID 566 (L): N 117.217 117.217 119.530 -2.313 RESID 566 (L): HA 3.581 3.581 3.745 -0.164 RESID 566 (L): C 178.409 178.409 179.082 -0.673 RESID 566 (L): CA 57.557 57.557 57.429 0.128 RESID 566 (L): CB 42.044 42.044 41.700 0.344 RESID 566 (L): H 8.170 8.170 8.282 -0.112 RESID 567 (K): N 115.429 115.429 117.949 -2.520 RESID 567 (K): HA 3.928 3.928 4.109 -0.181 RESID 567 (K): C 177.809 177.809 178.038 -0.229 RESID 567 (K): CA 57.666 57.666 58.591 -0.925 RESID 567 (K): CB 32.714 32.714 32.536 0.178 RESID 567 (K): H 6.960 6.960 7.641 -0.681 RESID 568 (T): N 117.847 117.847 113.935 3.912 RESID 568 (T): HA 3.468 3.468 4.051 -0.583 RESID 568 (T): C 173.447 173.447 174.931 -1.484 RESID 568 (T): CA 65.620 65.620 64.512 1.108 RESID 568 (T): CB 69.080 69.080 69.317 -0.237 RESID 568 (T): H 8.024 8.024 7.319 0.705 RESID 569 (Y): N 118.409 118.409 121.845 -3.436 RESID 569 (Y): HA 4.900 4.900 4.771 0.129 RESID 569 (Y): CA 53.800 53.800 54.578 -0.778 RESID 569 (Y): CB 37.265 37.265 37.335 -0.070 RESID 569 (Y): H 7.690 7.690 7.448 0.242 RESID 570 (P): HA 4.507 4.507 4.371 0.136 RESID 570 (P): C 177.728 177.728 177.993 -0.265 RESID 570 (P): CA 62.297 62.297 62.260 0.037 RESID 570 (P): CB 33.572 33.572 32.457 1.115 RESID 571 (V): N 120.230 120.230 121.161 -0.931 RESID 571 (V): HA 3.467 3.467 3.556 -0.089 RESID 571 (V): CA 65.214 65.214 64.305 0.909 RESID 571 (V): CB 32.035 32.035 32.170 -0.135 RESID 571 (V): H 8.601 8.601 8.470 0.131 RESID 572 (N): HA 4.477 4.477 4.599 -0.122 RESID 572 (N): C 175.194 175.194 175.576 -0.382 RESID 572 (N): CA 54.180 54.180 54.535 -0.355 RESID 572 (N): CB 36.964 36.964 38.265 -1.301 RESID 573 (T): N 119.345 119.345 117.751 1.594 RESID 573 (T): HA 4.255 4.255 4.518 -0.263 RESID 573 (T): CA 62.108 62.108 60.440 1.668 RESID 573 (T): CB 70.852 70.852 69.186 1.666 RESID 573 (T): H 7.721 7.721 7.401 0.320 RESID 574 (P): HA 4.286 4.286 4.363 -0.077 RESID 574 (P): C 176.938 176.938 176.763 0.175 RESID 574 (P): CA 63.387 63.387 64.352 -0.965 RESID 574 (P): CB 31.720 31.720 32.034 -0.314 RESID 575 (E): N 118.953 118.953 116.751 2.202 RESID 575 (E): HA 4.044 4.044 4.511 -0.467 RESID 575 (E): C 176.475 176.475 176.682 -0.207 RESID 575 (E): CA 56.958 56.958 55.244 1.714 RESID 575 (E): CB 27.321 27.321 28.595 -1.274 RESID 575 (E): H 9.066 9.066 8.497 0.569 RESID 576 (R): N 116.246 116.246 121.760 -5.514 RESID 576 (R): HA 2.953 2.953 3.765 -0.812 RESID 576 (R): C 177.319 177.319 177.168 0.151 RESID 576 (R): CA 60.962 60.962 60.741 0.221 RESID 576 (R): CB 31.107 31.107 30.194 0.913 RESID 576 (R): H 7.048 7.048 7.458 -0.410 RESID 577 (W): N 114.935 114.935 116.701 -1.766 RESID 577 (W): HA 4.066 4.066 4.466 -0.401 RESID 577 (W): C 177.782 177.782 177.808 -0.026 RESID 577 (W): CA 60.690 60.690 59.299 1.391 RESID 577 (W): CB 28.396 28.396 28.901 -0.505 RESID 577 (W): H 8.238 8.238 8.019 0.219 RESID 578 (K): N 122.682 122.682 119.065 3.617 RESID 578 (K): HA 3.976 3.976 4.125 -0.149 RESID 578 (K): C 178.872 178.872 178.685 0.187 RESID 578 (K): CA 59.791 59.791 59.184 0.607 RESID 578 (K): CB 32.714 32.714 31.482 1.232 RESID 578 (K): H 7.686 7.686 8.109 -0.423 RESID 579 (K): N 118.732 118.732 120.143 -1.411 RESID 579 (K): HA 3.601 3.601 4.258 -0.657 RESID 579 (K): C 179.362 179.362 178.883 0.479 RESID 579 (K): CA 58.593 58.593 58.558 0.035 RESID 579 (K): CB 29.569 29.569 31.902 -2.333 RESID 579 (K): H 7.375 7.375 7.558 -0.183 RESID 580 (I): N 120.281 120.281 119.918 0.363 RESID 580 (I): HA 3.411 3.411 3.928 -0.517 RESID 580 (I): C 176.747 176.747 177.676 -0.929 RESID 580 (I): CA 65.892 65.892 64.840 1.052 RESID 580 (I): CB 37.617 37.617 37.886 -0.269 RESID 580 (I): H 8.206 8.206 7.999 0.207 RESID 581 (A): N 119.004 119.004 122.242 -3.238 RESID 581 (A): HA 4.209 4.209 4.101 0.108 RESID 581 (A): C 181.487 181.487 178.746 2.741 RESID 581 (A): CA 55.351 55.351 55.057 0.294 RESID 581 (A): CB 17.187 17.187 18.368 -1.181 RESID 581 (A): H 7.944 7.944 7.810 0.134 RESID 582 (E): N 117.557 117.557 117.760 -0.203 RESID 582 (E): HA 3.866 3.866 4.155 -0.289 RESID 582 (E): C 177.659 177.659 178.743 -1.084 RESID 582 (E): CA 58.613 58.613 58.238 0.375 RESID 582 (E): CB 29.223 29.223 29.817 -0.594 RESID 582 (E): H 7.722 7.722 7.768 -0.046 RESID 583 (A): N 120.247 120.247 120.419 -0.172 RESID 583 (A): HA 4.330 4.330 4.300 0.030 RESID 583 (A): C 176.311 176.311 177.610 -1.299 RESID 583 (A): CA 52.533 52.533 53.720 -1.187 RESID 583 (A): CB 19.414 19.414 20.044 -0.630 RESID 583 (A): H 7.486 7.486 7.776 -0.290 RESID 584 (V): N 120.230 120.230 118.820 1.410 RESID 584 (V): HA 4.422 4.422 4.611 -0.189 RESID 584 (V): CA 59.330 59.330 58.341 0.989 RESID 584 (V): CB 31.681 31.681 33.304 -1.623 RESID 584 (V): H 7.486 7.486 7.613 -0.127 RESID 585 (P): HA 4.235 4.235 4.611 -0.376 RESID 585 (P): C 178.000 178.000 177.860 0.140 RESID 585 (P): CA 64.095 64.095 62.440 1.655 RESID 585 (P): CB 31.666 31.666 32.762 -1.096 RESID 586 (G): N 111.258 111.258 110.040 1.218 RESID 586 (G): C 174.077 174.077 174.295 -0.218 RESID 586 (G): CA 45.218 45.218 45.086 0.132 RESID 586 (G): H 8.470 8.470 8.627 -0.157 RESID 587 (R): N 118.885 118.885 121.688 -2.803 RESID 587 (R): HA 4.888 4.888 4.382 0.506 RESID 587 (R): C 175.875 175.875 176.257 -0.382 RESID 587 (R): CA 52.327 52.327 54.144 -1.817 RESID 587 (R): CB 32.360 32.360 30.601 1.759 RESID 587 (R): H 7.588 7.588 7.639 -0.051 RESID 588 (T): N 111.905 111.905 114.215 -2.310 RESID 588 (T): HA 4.543 4.543 4.554 -0.011 RESID 588 (T): C 176.502 176.502 175.580 0.922 RESID 588 (T): CA 60.335 60.335 60.566 -0.231 RESID 588 (T): CB 72.376 72.376 70.534 1.842 RESID 588 (T): H 8.919 8.919 8.201 0.718 RESID 589 (K): N 122.529 122.529 121.707 0.822 RESID 589 (K): HA 3.936 3.936 4.139 -0.203 RESID 589 (K): C 177.945 177.945 178.557 -0.612 RESID 589 (K): CA 61.181 61.181 59.298 1.883 RESID 589 (K): CB 32.197 32.197 31.779 0.418 RESID 589 (K): H 9.076 9.076 8.710 0.366 RESID 590 (K): N 118.443 118.443 116.781 1.662 RESID 590 (K): HA 3.869 3.869 3.980 -0.111 RESID 590 (K): C 178.888 178.888 177.991 0.897 RESID 590 (K): CA 59.819 59.819 59.076 0.743 RESID 590 (K): CB 32.360 32.360 31.872 0.488 RESID 590 (K): H 8.199 8.199 8.233 -0.034 RESID 591 (D): N 120.281 120.281 121.457 -1.176 RESID 591 (D): HA 4.341 4.341 4.702 -0.361 RESID 591 (D): C 179.771 179.771 178.708 1.063 RESID 591 (D): CA 57.258 57.258 57.466 -0.208 RESID 591 (D): CB 41.758 41.758 40.953 0.805 RESID 591 (D): H 7.806 7.806 8.064 -0.258 RESID 592 (C): N 118.153 118.153 119.528 -1.375 RESID 592 (C): HA 4.316 4.316 4.435 -0.119 RESID 592 (C): C 175.773 175.773 176.799 -1.026 RESID 592 (C): CA 64.939 64.939 63.451 1.488 RESID 592 (C): CB 27.048 27.048 27.366 -0.318 RESID 592 (C): H 8.551 8.551 7.869 0.682 RESID 593 (M): N 119.107 119.107 119.074 0.033 RESID 593 (M): HA 3.011 3.011 3.511 -0.500 RESID 593 (M): C 178.256 178.256 178.025 0.231 RESID 593 (M): CA 59.546 59.546 59.183 0.363 RESID 593 (M): CB 33.099 33.099 31.932 1.167 RESID 593 (M): H 8.226 8.226 8.086 0.140 RESID 594 (K): N 120.230 120.230 119.699 0.531 RESID 594 (K): HA 3.881 3.881 3.874 0.007 RESID 594 (K): C 178.396 178.396 178.723 -0.327 RESID 594 (K): CA 59.355 59.355 59.920 -0.565 RESID 594 (K): CB 32.520 32.520 32.347 0.173 RESID 594 (K): H 7.947 7.947 7.973 -0.026 RESID 595 (R): N 119.498 119.498 118.938 0.560 RESID 595 (R): HA 3.863 3.863 4.002 -0.139 RESID 595 (R): C 177.728 177.728 178.418 -0.690 RESID 595 (R): CA 56.958 56.958 58.769 -1.811 RESID 595 (R): CB 29.432 29.432 29.575 -0.142 RESID 595 (R): H 7.964 7.964 7.901 0.063 RESID 596 (Y): N 118.375 118.375 120.510 -2.135 RESID 596 (Y): HA 4.077 4.077 4.196 -0.119 RESID 596 (Y): C 176.072 176.072 177.242 -1.170 RESID 596 (Y): CA 61.219 61.219 60.841 0.378 RESID 596 (Y): CB 39.197 39.197 38.517 0.680 RESID 596 (Y): H 8.161 8.161 7.798 0.363 RESID 597 (K): N 117.932 117.932 119.415 -1.483 RESID 597 (K): HA 3.583 3.583 3.715 -0.132 RESID 597 (K): C 178.941 178.941 178.692 0.249 RESID 597 (K): CA 59.542 59.542 59.865 -0.323 RESID 597 (K): CB 32.002 32.002 32.136 -0.134 RESID 597 (K): H 7.709 7.709 8.134 -0.425 RESID 598 (E): N 118.153 118.153 118.845 -0.692 RESID 598 (E): HA 3.867 3.867 4.045 -0.178 RESID 598 (E): C 179.389 179.389 179.161 0.228 RESID 598 (E): CA 58.974 58.974 58.784 0.190 RESID 598 (E): CB 29.405 29.405 29.155 0.250 RESID 598 (E): H 7.709 7.709 7.747 -0.038 RESID 599 (L): N 121.286 121.286 119.899 1.387 RESID 599 (L): HA 3.983 3.983 3.893 0.090 RESID 599 (L): C 179.658 179.658 179.188 0.470 RESID 599 (L): CA 57.775 57.775 58.001 -0.226 RESID 599 (L): CB 41.350 41.350 41.588 -0.238 RESID 599 (L): H 8.044 8.044 7.656 0.388 RESID 600 (V): N 119.583 119.583 118.187 1.396 RESID 600 (V): HA 3.486 3.486 3.406 0.080 RESID 600 (V): C 178.899 178.899 178.084 0.815 RESID 600 (V): CA 66.056 66.056 66.628 -0.572 RESID 600 (V): CB 31.570 31.570 31.323 0.247 RESID 600 (V): H 7.998 7.998 7.423 0.575 RESID 601 (E): N 119.073 119.073 119.120 -0.047 RESID 601 (E): HA 3.935 3.935 3.948 -0.013 RESID 601 (E): C 178.931 178.931 179.425 -0.494 RESID 601 (E): CA 58.647 58.647 59.304 -0.657 RESID 601 (E): CB 29.037 29.037 29.415 -0.378 RESID 601 (E): H 7.795 7.795 7.594 0.201 RESID 602 (M): N 119.771 119.771 118.382 1.389 RESID 602 (M): HA 4.153 4.153 4.190 -0.037 RESID 602 (M): C 178.353 178.353 178.590 -0.237 RESID 602 (M): CA 58.484 58.484 59.546 -1.062 RESID 602 (M): CB 32.433 32.433 33.086 -0.653 RESID 602 (M): H 7.910 7.910 8.166 -0.256 RESID 603 (V): N 120.332 120.332 116.098 4.234 RESID 603 (V): HA 3.681 3.681 3.764 -0.083 RESID 603 (V): C 178.203 178.203 177.692 0.511 RESID 603 (V): CA 65.588 65.588 65.866 -0.278 RESID 603 (V): CB 31.765 31.765 31.237 0.528 RESID 603 (V): H 7.792 7.792 7.890 -0.098 RESID 604 (K): N 121.047 121.047 119.985 1.062 RESID 604 (K): HA 3.971 3.971 4.099 -0.128 RESID 604 (K): CA 58.867 58.867 58.133 0.734 RESID 604 (K): CB 32.743 32.743 31.409 1.334 RESID 604 (K): H 7.855 7.855 8.192 -0.337 RESID 605 (A): HA 4.167 4.167 4.062 0.105 RESID 605 (A): C 179.644 179.644 179.766 -0.122 RESID 605 (A): CA 54.071 54.071 55.130 -1.059 RESID 605 (A): CB 18.386 18.386 18.304 0.082 RESID 606 (K): N 120.077 120.077 118.422 1.655 RESID 606 (K): HA 4.092 4.092 3.993 0.099 RESID 606 (K): C 178.218 178.218 178.851 -0.633 RESID 606 (K): CA 57.993 57.993 59.404 -1.411 RESID 606 (K): CB 32.333 32.333 32.439 -0.106 RESID 606 (K): H 7.967 7.967 8.000 -0.033 RESID 607 (K): N 120.979 120.979 119.603 1.376 RESID 607 (K): HA 4.105 4.105 4.251 -0.146 RESID 607 (K): C 177.864 177.864 178.570 -0.706 RESID 607 (K): CA 57.993 57.993 58.297 -0.304 RESID 607 (K): CB 32.496 32.496 31.943 0.553 RESID 607 (K): H 8.013 8.013 7.623 0.390 RESID 608 (A): N 122.801 122.801 121.271 1.530 RESID 608 (A): HA 4.160 4.160 4.016 0.144 RESID 608 (A): C 179.035 179.035 178.994 0.041 RESID 608 (A): CA 53.744 53.744 55.331 -1.587 RESID 608 (A): CB 18.440 18.440 17.837 0.603 RESID 608 (A): H 8.034 8.034 7.659 0.375 RESID 609 (A): N 121.524 121.524 120.893 0.631 RESID 609 (A): HA 4.194 4.194 4.002 0.192 RESID 609 (A): C 179.062 179.062 180.145 -1.083 RESID 609 (A): CA 53.635 53.635 54.993 -1.358 RESID 609 (A): CB 18.495 18.495 18.036 0.459 RESID 609 (A): H 7.930 7.930 7.742 0.188 RESID 610 (Q): N 118.289 118.289 117.784 0.505 RESID 610 (Q): HA 4.149 4.149 3.939 0.210 RESID 610 (Q): C 177.230 177.230 178.453 -1.223 RESID 610 (Q): CA 57.040 57.040 59.168 -2.128 RESID 610 (Q): CB 28.928 28.928 28.677 0.251 RESID 610 (Q): H 7.996 7.996 8.215 -0.219 RESID 611 (E): N 120.690 120.690 119.863 0.827 RESID 611 (E): HA 4.098 4.098 4.058 0.040 RESID 611 (E): C 177.237 177.237 179.163 -1.926 RESID 611 (E): CA 57.775 57.775 59.185 -1.410 RESID 611 (E): CB 29.854 29.854 29.508 0.346 RESID 611 (E): H 8.156 8.156 8.008 0.148 RESID 612 (Q): N 119.771 119.771 118.410 1.361 RESID 612 (Q): HA 4.186 4.186 4.117 0.069 RESID 612 (Q): C 176.949 176.949 178.937 -1.988 RESID 612 (Q): CA 56.945 56.945 58.393 -1.448 RESID 612 (Q): CB 28.887 28.887 28.549 0.338 RESID 612 (Q): H 8.041 8.041 7.939 0.102 RESID 613 (V): N 120.724 120.724 120.775 -0.051 RESID 613 (V): HA 3.901 3.901 3.668 0.233 RESID 613 (V): C 177.118 177.118 178.006 -0.888 RESID 613 (V): CA 63.714 63.714 66.489 -2.775 RESID 613 (V): CB 32.151 32.151 31.388 0.763 RESID 613 (V): H 7.857 7.857 8.035 -0.178 RESID 614 (L): N 124.095 124.095 120.092 4.003 RESID 614 (L): HA 4.201 4.201 4.041 0.160 RESID 614 (L): C 177.918 177.918 178.774 -0.856 RESID 614 (L): CA 56.032 56.032 57.614 -1.582 RESID 614 (L): CB 42.085 42.085 41.763 0.322 RESID 614 (L): H 8.105 8.105 7.926 0.179 RESID 615 (N): N 118.783 118.783 117.094 1.689 RESID 615 (N): HA 4.548 4.548 4.416 0.132 RESID 615 (N): C 175.745 175.745 176.495 -0.750 RESID 615 (N): CA 54.125 54.125 56.162 -2.037 RESID 615 (N): CB 38.587 38.587 38.655 -0.068 RESID 615 (N): H 8.282 8.282 8.194 0.088 RESID 616 (A): N 123.857 123.857 119.363 4.494 RESID 616 (A): HA 4.223 4.223 4.432 -0.209 RESID 616 (A): C 178.327 178.327 179.860 -1.533 RESID 616 (A): CA 53.280 53.280 53.885 -0.605 RESID 616 (A): CB 18.876 18.876 19.146 -0.270 RESID 616 (A): H 8.098 8.098 7.420 0.678 RESID 617 (S): N 114.101 114.101 116.207 -2.106 RESID 617 (S): HA 4.337 4.337 4.302 0.035 RESID 617 (S): C 178.463 178.463 176.078 2.385 RESID 617 (S): CA 58.865 58.865 60.897 -2.032 RESID 617 (S): CB 63.659 63.659 63.614 0.045 RESID 617 (S): H 8.098 8.098 8.291 -0.193 RESID 618 (R): N 122.410 122.410 119.634 2.776 RESID 618 (R): HA 4.267 4.267 4.555 -0.288 RESID 618 (R): C 175.902 175.902 175.065 0.837 RESID 618 (R): CA 56.195 56.195 55.302 0.893 RESID 618 (R): CB 30.604 30.604 29.890 0.714 RESID 618 (R): H 8.012 8.012 8.018 -0.006 RESID 619 (A): N 124.555 124.555 122.557 1.998 RESID 619 (A): HA 4.228 4.228 4.541 -0.313 RESID 619 (A): C 177.455 177.455 175.711 1.744 RESID 619 (A): CA 52.491 52.491 51.506 0.985 RESID 619 (A): CB 19.203 19.203 20.867 -1.664 RESID 619 (A): H 8.039 8.039 7.329 0.710 RESID 620 (K): N 121.286 121.286 116.370 4.916 RESID 620 (K): HA 4.233 4.233 4.399 -0.166 RESID 620 (K): C 175.548 175.548 176.315 -0.767 RESID 620 (K): CA 56.304 56.304 55.358 0.946 RESID 620 (K): CB 32.974 32.974 32.504 0.470 RESID 620 (K): H 8.139 8.139 8.284 -0.145 N HA C CA CB H RESID 553 (P): ----- -0.040 0.519 0.534 -0.267 ----- RESID 554 (W): -0.775 -0.203 1.483 1.615 -0.572 0.580 RESID 555 (T): -1.631 0.097 0.228 -1.149 1.452 0.745 RESID 556 (T): -0.895 -0.018 0.398 -0.054 -0.121 0.266 RESID 557 (E): 0.165 -0.167 0.517 0.780 0.501 -0.241 RESID 558 (E): 0.067 -0.312 -0.285 0.749 2.323 -0.139 RESID 559 (Q): -0.025 -0.083 0.103 0.594 -0.975 0.137 RESID 560 (K): 0.382 -0.149 0.776 0.842 0.132 0.232 RESID 561 (L): -0.368 0.018 1.208 0.932 0.141 0.080 RESID 562 (L): 1.202 -0.094 -0.739 0.147 0.258 0.387 RESID 563 (E): -0.116 -0.007 1.012 0.911 0.191 0.806 RESID 564 (Q): -2.373 0.084 1.237 -0.275 0.339 0.026 RESID 565 (A): 4.896 0.177 -1.341 0.991 0.929 0.709 RESID 566 (L): -2.313 -0.164 -0.673 0.128 0.344 -0.112 RESID 567 (K): -2.520 -0.181 -0.229 -0.925 0.178 -0.681 RESID 568 (T): 3.912 -0.583 -1.484 1.108 -0.237 0.705 RESID 569 (Y): -3.436 0.129 ----- -0.778 -0.070 0.242 RESID 570 (P): ----- 0.136 -0.265 0.037 1.115 ----- RESID 571 (V): -0.931 -0.089 ----- 0.909 -0.135 0.131 RESID 572 (N): ----- -0.122 -0.382 -0.355 -1.301 ----- RESID 573 (T): 1.594 -0.263 ----- 1.668 1.666 0.320 RESID 574 (P): ----- -0.077 0.175 -0.965 -0.314 ----- RESID 575 (E): 2.202 -0.467 -0.207 1.714 -1.274 0.569 RESID 576 (R): -5.514 -0.812 0.151 0.221 0.913 -0.410 RESID 577 (W): -1.766 -0.401 -0.026 1.391 -0.505 0.219 RESID 578 (K): 3.617 -0.149 0.187 0.607 1.232 -0.423 RESID 579 (K): -1.411 -0.657 0.479 0.035 -2.333 -0.183 RESID 580 (I): 0.363 -0.517 -0.929 1.052 -0.269 0.207 RESID 581 (A): -3.238 0.108 2.741 0.294 -1.181 0.134 RESID 582 (E): -0.203 -0.289 -1.084 0.375 -0.594 -0.046 RESID 583 (A): -0.172 0.030 -1.299 -1.187 -0.630 -0.290 RESID 584 (V): 1.410 -0.189 ----- 0.989 -1.623 -0.127 RESID 585 (P): ----- -0.376 0.140 1.655 -1.096 ----- RESID 586 (G): 1.218 ----- -0.218 0.132 ----- -0.157 RESID 587 (R): -2.803 0.506 -0.382 -1.817 1.759 -0.051 RESID 588 (T): -2.310 -0.011 0.922 -0.231 1.842 0.718 RESID 589 (K): 0.822 -0.203 -0.612 1.883 0.418 0.366 RESID 590 (K): 1.662 -0.111 0.897 0.743 0.488 -0.034 RESID 591 (D): -1.176 -0.361 1.063 -0.208 0.805 -0.258 RESID 592 (C): -1.375 -0.119 -1.026 1.488 -0.318 0.682 RESID 593 (M): 0.033 -0.500 0.231 0.363 1.167 0.140 RESID 594 (K): 0.531 0.007 -0.327 -0.565 0.173 -0.026 RESID 595 (R): 0.560 -0.139 -0.690 -1.811 -0.142 0.063 RESID 596 (Y): -2.135 -0.119 -1.170 0.378 0.680 0.363 RESID 597 (K): -1.483 -0.132 0.249 -0.323 -0.134 -0.425 RESID 598 (E): -0.692 -0.178 0.228 0.190 0.250 -0.038 RESID 599 (L): 1.387 0.090 0.470 -0.226 -0.238 0.388 RESID 600 (V): 1.396 0.080 0.815 -0.572 0.247 0.575 RESID 601 (E): -0.047 -0.013 -0.494 -0.657 -0.378 0.201 RESID 602 (M): 1.389 -0.037 -0.237 -1.062 -0.653 -0.256 RESID 603 (V): 4.234 -0.083 0.511 -0.278 0.528 -0.098 RESID 604 (K): 1.062 -0.128 ----- 0.734 1.334 -0.337 RESID 605 (A): ----- 0.105 -0.122 -1.059 0.082 ----- RESID 606 (K): 1.655 0.099 -0.633 -1.411 -0.106 -0.033 RESID 607 (K): 1.376 -0.146 -0.706 -0.304 0.553 0.390 RESID 608 (A): 1.530 0.144 0.041 -1.587 0.603 0.375 RESID 609 (A): 0.631 0.192 -1.083 -1.358 0.459 0.188 RESID 610 (Q): 0.505 0.210 -1.223 -2.128 0.251 -0.219 RESID 611 (E): 0.827 0.040 -1.926 -1.410 0.346 0.148 RESID 612 (Q): 1.361 0.069 -1.988 -1.448 0.338 0.102 RESID 613 (V): -0.051 0.233 -0.888 -2.775 0.763 -0.178 RESID 614 (L): 4.003 0.160 -0.856 -1.582 0.322 0.179 RESID 615 (N): 1.689 0.132 -0.750 -2.037 -0.068 0.088 RESID 616 (A): 4.494 -0.209 -1.533 -0.605 -0.270 0.678 RESID 617 (S): -2.106 0.035 2.385 -2.032 0.045 -0.193 RESID 618 (R): 2.776 -0.288 0.837 0.893 0.714 -0.006 RESID 619 (A): 1.998 -0.313 1.744 0.985 -1.664 0.710 RESID 620 (K): 4.916 -0.166 -0.767 0.946 0.470 -0.145 DATA CS_STAT_INFO N RMS: 2.233 ppm Count: 63 Average Difference: -0.400 +/- 2.215 ppm DATA CS_STAT_INFO HA RMS: 0.249 ppm Count: 70 Average Difference: 0.092 +/- 0.233 ppm DATA CS_STAT_INFO C RMS: 0.961 ppm Count: 63 Average Difference: 0.077 +/- 0.966 ppm DATA CS_STAT_INFO CA RMS: 1.095 ppm Count: 69 Average Difference: 0.051 +/- 1.102 ppm DATA CS_STAT_INFO CB RMS: 0.859 ppm Count: 68 Average Difference: -0.140 +/- 0.854 ppm DATA CS_STAT_INFO HN RMS: 0.366 ppm Count: 63 Average Difference: -0.116 +/- 0.349 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 552 (T): N 120.945 120.945 119.530 1.415 RESID 552 (T): HA 4.505 4.505 4.416 0.089 RESID 552 (T): CA 59.439 59.439 60.434 -0.995 RESID 552 (T): CB 69.599 69.599 69.332 0.267 RESID 552 (T): H 8.265 8.265 7.854 0.411 RESID 553 (P): HA 4.485 4.485 4.560 -0.075 RESID 553 (P): C 176.938 176.938 176.393 0.545 RESID 553 (P): CA 63.114 63.114 62.148 0.966 RESID 553 (P): CB 32.184 32.184 32.739 -0.555 RESID 554 (W): N 124.095 124.095 120.055 4.040 RESID 554 (W): HA 4.341 4.341 4.556 -0.215 RESID 554 (W): C 178.191 178.191 176.674 1.517 RESID 554 (W): CA 58.484 58.484 57.774 0.710 RESID 554 (W): CB 28.356 28.356 28.445 -0.089 RESID 554 (W): H 8.989 8.989 8.545 0.444 RESID 555 (T): N 115.804 115.804 116.848 -1.044 RESID 555 (T): HA 4.653 4.653 4.405 0.248 RESID 555 (T): C 176.011 176.011 175.774 0.237 RESID 555 (T): CA 60.145 60.145 61.275 -1.130 RESID 555 (T): CB 71.749 71.749 70.127 1.622 RESID 555 (T): H 8.800 8.800 7.973 0.827 RESID 556 (T): N 116.791 116.791 115.519 1.272 RESID 556 (T): HA 3.934 3.934 3.999 -0.065 RESID 556 (T): C 176.992 176.992 176.306 0.686 RESID 556 (T): CA 66.329 66.329 67.138 -0.809 RESID 556 (T): CB 68.616 68.616 68.330 0.286 RESID 556 (T): H 8.866 8.866 8.556 0.310 RESID 557 (E): N 121.303 121.303 120.552 0.751 RESID 557 (E): HA 4.006 4.006 4.182 -0.176 RESID 557 (E): C 179.310 179.310 178.893 0.417 RESID 557 (E): CA 60.226 60.226 59.420 0.805 RESID 557 (E): CB 29.155 29.155 28.663 0.492 RESID 557 (E): H 8.538 8.538 8.710 -0.172 RESID 558 (E): N 119.737 119.737 120.541 -0.804 RESID 558 (E): HA 3.915 3.915 4.050 -0.135 RESID 558 (E): C 178.844 178.844 179.576 -0.732 RESID 558 (E): CA 60.009 60.009 59.788 0.221 RESID 558 (E): CB 31.434 31.434 29.223 2.211 RESID 558 (E): H 7.831 7.831 7.758 0.073 RESID 559 (Q): N 119.328 119.328 118.544 0.784 RESID 559 (Q): HA 4.117 4.117 4.182 -0.065 RESID 559 (Q): C 178.155 178.155 178.566 -0.411 RESID 559 (Q): CA 59.355 59.355 59.018 0.337 RESID 559 (Q): CB 27.985 27.985 28.681 -0.696 RESID 559 (Q): H 8.608 8.608 8.461 0.147 RESID 560 (K): N 119.311 119.311 120.356 -1.045 RESID 560 (K): HA 4.105 4.105 4.056 0.049 RESID 560 (K): C 179.880 179.880 179.446 0.434 RESID 560 (K): CA 59.737 59.737 59.596 0.141 RESID 560 (K): CB 32.061 32.061 32.250 -0.189 RESID 560 (K): H 8.000 8.000 7.844 0.156 RESID 561 (L): N 120.026 120.026 118.445 1.581 RESID 561 (L): HA 4.126 4.126 4.094 0.032 RESID 561 (L): C 180.452 180.452 179.274 1.178 RESID 561 (L): CA 58.320 58.320 57.530 0.790 RESID 561 (L): CB 41.813 41.813 41.721 0.092 RESID 561 (L): H 7.814 7.814 7.798 0.016 RESID 562 (L): N 122.427 122.427 120.300 2.127 RESID 562 (L): HA 3.996 3.996 4.151 -0.155 RESID 562 (L): C 177.428 177.428 178.322 -0.894 RESID 562 (L): CA 58.429 58.429 58.121 0.308 RESID 562 (L): CB 41.867 41.867 41.743 0.124 RESID 562 (L): H 8.374 8.374 7.595 0.779 RESID 563 (E): N 117.574 117.574 117.929 -0.355 RESID 563 (E): HA 3.839 3.839 3.929 -0.090 RESID 563 (E): C 179.907 179.907 179.385 0.522 RESID 563 (E): CA 60.145 60.145 59.324 0.821 RESID 563 (E): CB 29.405 29.405 28.973 0.432 RESID 563 (E): H 8.541 8.541 8.623 -0.082 RESID 564 (Q): N 117.659 117.659 117.787 -0.128 RESID 564 (Q): HA 4.003 4.003 3.981 0.022 RESID 564 (Q): C 178.490 178.490 177.868 0.622 RESID 564 (Q): CA 58.375 58.375 59.083 -0.708 RESID 564 (Q): CB 28.507 28.507 28.277 0.230 RESID 564 (Q): H 8.098 8.098 7.975 0.123 RESID 565 (A): N 125.117 125.117 122.150 2.967 RESID 565 (A): HA 4.093 4.093 3.977 0.116 RESID 565 (A): C 178.681 178.681 179.769 -1.088 RESID 565 (A): CA 55.324 55.324 54.228 1.096 RESID 565 (A): CB 19.312 19.312 18.027 1.285 RESID 565 (A): H 8.270 8.270 7.396 0.874 RESID 566 (L): N 117.217 117.217 119.588 -2.371 RESID 566 (L): HA 3.581 3.581 3.713 -0.132 RESID 566 (L): C 178.409 178.409 179.316 -0.907 RESID 566 (L): CA 57.557 57.557 57.615 -0.058 RESID 566 (L): CB 42.044 42.044 41.426 0.618 RESID 566 (L): H 8.170 8.170 8.288 -0.118 RESID 567 (K): N 115.429 115.429 118.450 -3.021 RESID 567 (K): HA 3.928 3.928 4.121 -0.193 RESID 567 (K): C 177.809 177.809 178.281 -0.472 RESID 567 (K): CA 57.666 57.666 58.648 -0.982 RESID 567 (K): CB 32.714 32.714 32.543 0.171 RESID 567 (K): H 6.960 6.960 7.465 -0.505 RESID 568 (T): N 117.847 117.847 114.344 3.503 RESID 568 (T): HA 3.468 3.468 3.900 -0.432 RESID 568 (T): C 173.447 173.447 174.936 -1.489 RESID 568 (T): CA 65.620 65.620 65.147 0.473 RESID 568 (T): CB 69.080 69.080 69.047 0.033 RESID 568 (T): H 8.024 8.024 7.678 0.346 RESID 569 (Y): N 118.409 118.409 120.395 -1.986 RESID 569 (Y): HA 4.900 4.900 4.871 0.029 RESID 569 (Y): CA 53.800 53.800 54.328 -0.528 RESID 569 (Y): CB 37.265 37.265 37.395 -0.130 RESID 569 (Y): H 7.690 7.690 7.439 0.251 RESID 570 (P): HA 4.507 4.507 4.328 0.179 RESID 570 (P): C 177.728 177.728 178.163 -0.435 RESID 570 (P): CA 62.297 62.297 62.249 0.048 RESID 570 (P): CB 33.572 33.572 32.680 0.892 RESID 571 (V): N 120.230 120.230 120.634 -0.404 RESID 571 (V): HA 3.467 3.467 3.637 -0.170 RESID 571 (V): CA 65.214 65.214 64.951 0.263 RESID 571 (V): CB 32.035 32.035 31.878 0.157 RESID 571 (V): H 8.601 8.601 8.523 0.078 RESID 572 (N): HA 4.477 4.477 4.698 -0.221 RESID 572 (N): C 175.194 175.194 175.507 -0.313 RESID 572 (N): CA 54.180 54.180 53.756 0.424 RESID 572 (N): CB 36.964 36.964 38.563 -1.599 RESID 573 (T): N 119.345 119.345 119.156 0.189 RESID 573 (T): HA 4.255 4.255 4.484 -0.229 RESID 573 (T): CA 62.108 62.108 61.431 0.677 RESID 573 (T): CB 70.852 70.852 68.942 1.909 RESID 573 (T): H 7.721 7.721 7.415 0.306 RESID 574 (P): HA 4.286 4.286 4.228 0.058 RESID 574 (P): C 176.938 176.938 177.722 -0.784 RESID 574 (P): CA 63.387 63.387 64.975 -1.588 RESID 574 (P): CB 31.720 31.720 31.901 -0.181 RESID 575 (E): N 118.953 118.953 115.836 3.117 RESID 575 (E): HA 4.044 4.044 4.522 -0.478 RESID 575 (E): C 176.475 176.475 177.433 -0.958 RESID 575 (E): CA 56.958 56.958 55.260 1.698 RESID 575 (E): CB 27.321 27.321 28.646 -1.325 RESID 575 (E): H 9.066 9.066 8.702 0.364 RESID 576 (R): N 116.246 116.246 121.476 -5.230 RESID 576 (R): HA 2.953 2.953 3.773 -0.820 RESID 576 (R): C 177.319 177.319 177.250 0.069 RESID 576 (R): CA 60.962 60.962 60.521 0.441 RESID 576 (R): CB 31.107 31.107 30.062 1.045 RESID 576 (R): H 7.048 7.048 7.424 -0.376 RESID 577 (W): N 114.935 114.935 116.423 -1.488 RESID 577 (W): HA 4.066 4.066 4.493 -0.427 RESID 577 (W): C 177.782 177.782 178.257 -0.475 RESID 577 (W): CA 60.690 60.690 59.066 1.624 RESID 577 (W): CB 28.396 28.396 28.864 -0.468 RESID 577 (W): H 8.238 8.238 8.152 0.086 RESID 578 (K): N 122.682 122.682 119.617 3.065 RESID 578 (K): HA 3.976 3.976 4.068 -0.092 RESID 578 (K): C 178.872 178.872 178.610 0.262 RESID 578 (K): CA 59.791 59.791 59.261 0.530 RESID 578 (K): CB 32.714 32.714 31.616 1.099 RESID 578 (K): H 7.686 7.686 7.641 0.045 RESID 579 (K): N 118.732 118.732 119.968 -1.236 RESID 579 (K): HA 3.601 3.601 4.235 -0.634 RESID 579 (K): C 179.362 179.362 178.838 0.524 RESID 579 (K): CA 58.593 58.593 58.399 0.194 RESID 579 (K): CB 29.569 29.569 31.898 -2.329 RESID 579 (K): H 7.375 7.375 7.485 -0.110 RESID 580 (I): N 120.281 120.281 119.842 0.439 RESID 580 (I): HA 3.411 3.411 3.887 -0.476 RESID 580 (I): C 176.747 176.747 177.562 -0.815 RESID 580 (I): CA 65.892 65.892 64.703 1.189 RESID 580 (I): CB 37.617 37.617 37.846 -0.229 RESID 580 (I): H 8.206 8.206 7.827 0.379 RESID 581 (A): N 119.004 119.004 122.652 -3.648 RESID 581 (A): HA 4.209 4.209 4.083 0.126 RESID 581 (A): C 181.487 181.487 178.447 3.040 RESID 581 (A): CA 55.351 55.351 55.068 0.283 RESID 581 (A): CB 17.187 17.187 18.354 -1.167 RESID 581 (A): H 7.944 7.944 7.817 0.127 RESID 582 (E): N 117.557 117.557 117.416 0.141 RESID 582 (E): HA 3.866 3.866 4.120 -0.254 RESID 582 (E): C 177.659 177.659 178.470 -0.811 RESID 582 (E): CA 58.613 58.613 58.286 0.327 RESID 582 (E): CB 29.223 29.223 29.688 -0.465 RESID 582 (E): H 7.722 7.722 7.832 -0.110 RESID 583 (A): N 120.247 120.247 120.867 -0.620 RESID 583 (A): HA 4.330 4.330 4.271 0.059 RESID 583 (A): C 176.311 176.311 178.070 -1.759 RESID 583 (A): CA 52.533 52.533 53.680 -1.147 RESID 583 (A): CB 19.414 19.414 20.052 -0.638 RESID 583 (A): H 7.486 7.486 7.411 0.075 RESID 584 (V): N 120.230 120.230 119.020 1.210 RESID 584 (V): HA 4.422 4.422 4.552 -0.130 RESID 584 (V): CA 59.330 59.330 59.265 0.065 RESID 584 (V): CB 31.681 31.681 32.888 -1.207 RESID 584 (V): H 7.486 7.486 7.695 -0.209 RESID 585 (P): HA 4.235 4.235 4.688 -0.453 RESID 585 (P): C 178.000 178.000 177.779 0.221 RESID 585 (P): CA 64.095 64.095 62.424 1.671 RESID 585 (P): CB 31.666 31.666 32.945 -1.279 RESID 586 (G): N 111.258 111.258 108.438 2.820 RESID 586 (G): C 174.077 174.077 174.164 -0.087 RESID 586 (G): CA 45.218 45.218 45.069 0.149 RESID 586 (G): H 8.470 8.470 8.620 -0.150 RESID 587 (R): N 118.885 118.885 120.205 -1.320 RESID 587 (R): HA 4.888 4.888 4.814 0.074 RESID 587 (R): C 175.875 175.875 175.637 0.238 RESID 587 (R): CA 52.327 52.327 54.093 -1.766 RESID 587 (R): CB 32.360 32.360 31.550 0.810 RESID 587 (R): H 7.588 7.588 7.607 -0.019 RESID 588 (T): N 111.905 111.905 115.383 -3.478 RESID 588 (T): HA 4.543 4.543 4.617 -0.074 RESID 588 (T): C 176.502 176.502 175.752 0.750 RESID 588 (T): CA 60.335 60.335 61.030 -0.695 RESID 588 (T): CB 72.376 72.376 70.245 2.131 RESID 588 (T): H 8.919 8.919 8.607 0.312 RESID 589 (K): N 122.529 122.529 121.941 0.588 RESID 589 (K): HA 3.936 3.936 4.176 -0.240 RESID 589 (K): C 177.945 177.945 178.294 -0.349 RESID 589 (K): CA 61.181 61.181 59.250 1.931 RESID 589 (K): CB 32.197 32.197 31.815 0.382 RESID 589 (K): H 9.076 9.076 8.756 0.320 RESID 590 (K): N 118.443 118.443 117.377 1.066 RESID 590 (K): HA 3.869 3.869 3.994 -0.125 RESID 590 (K): C 178.888 178.888 178.056 0.832 RESID 590 (K): CA 59.819 59.819 58.837 0.982 RESID 590 (K): CB 32.360 32.360 31.282 1.078 RESID 590 (K): H 8.199 8.199 8.290 -0.091 RESID 591 (D): N 120.281 120.281 121.277 -0.996 RESID 591 (D): HA 4.341 4.341 4.692 -0.351 RESID 591 (D): C 179.771 179.771 178.608 1.163 RESID 591 (D): CA 57.258 57.258 57.325 -0.067 RESID 591 (D): CB 41.758 41.758 40.936 0.822 RESID 591 (D): H 7.806 7.806 7.868 -0.062 RESID 592 (C): N 118.153 118.153 118.314 -0.161 RESID 592 (C): HA 4.316 4.316 4.122 0.194 RESID 592 (C): C 175.773 175.773 176.915 -1.142 RESID 592 (C): CA 64.939 64.939 64.239 0.701 RESID 592 (C): CB 27.048 27.048 27.406 -0.358 RESID 592 (C): H 8.551 8.551 7.918 0.633 RESID 593 (M): N 119.107 119.107 118.805 0.302 RESID 593 (M): HA 3.011 3.011 3.786 -0.775 RESID 593 (M): C 178.256 178.256 178.010 0.246 RESID 593 (M): CA 59.546 59.546 58.972 0.574 RESID 593 (M): CB 33.099 33.099 32.029 1.070 RESID 593 (M): H 8.226 8.226 8.142 0.084 RESID 594 (K): N 120.230 120.230 120.322 -0.092 RESID 594 (K): HA 3.881 3.881 3.938 -0.057 RESID 594 (K): C 178.396 178.396 178.986 -0.590 RESID 594 (K): CA 59.355 59.355 59.652 -0.297 RESID 594 (K): CB 32.520 32.520 32.254 0.266 RESID 594 (K): H 7.947 7.947 8.027 -0.080 RESID 595 (R): N 119.498 119.498 118.639 0.859 RESID 595 (R): HA 3.863 3.863 3.975 -0.112 RESID 595 (R): C 177.728 177.728 178.229 -0.501 RESID 595 (R): CA 56.958 56.958 58.033 -1.075 RESID 595 (R): CB 29.432 29.432 29.125 0.307 RESID 595 (R): H 7.964 7.964 8.135 -0.171 RESID 596 (Y): N 118.375 118.375 120.419 -2.044 RESID 596 (Y): HA 4.077 4.077 4.131 -0.054 RESID 596 (Y): C 176.072 176.072 177.282 -1.210 RESID 596 (Y): CA 61.219 61.219 61.048 0.171 RESID 596 (Y): CB 39.197 39.197 38.478 0.719 RESID 596 (Y): H 8.161 8.161 7.938 0.223 RESID 597 (K): N 117.932 117.932 119.283 -1.351 RESID 597 (K): HA 3.583 3.583 3.733 -0.150 RESID 597 (K): C 178.941 178.941 178.683 0.258 RESID 597 (K): CA 59.542 59.542 59.852 -0.310 RESID 597 (K): CB 32.002 32.002 32.176 -0.174 RESID 597 (K): H 7.709 7.709 8.091 -0.382 RESID 598 (E): N 118.153 118.153 118.802 -0.649 RESID 598 (E): HA 3.867 3.867 4.068 -0.201 RESID 598 (E): C 179.389 179.389 179.371 0.018 RESID 598 (E): CA 58.974 58.974 58.685 0.289 RESID 598 (E): CB 29.405 29.405 29.068 0.337 RESID 598 (E): H 7.709 7.709 7.707 0.002 RESID 599 (L): N 121.286 121.286 119.992 1.294 RESID 599 (L): HA 3.983 3.983 3.948 0.035 RESID 599 (L): C 179.658 179.658 179.040 0.618 RESID 599 (L): CA 57.775 57.775 57.792 -0.017 RESID 599 (L): CB 41.350 41.350 41.696 -0.346 RESID 599 (L): H 8.044 8.044 8.076 -0.032 RESID 600 (V): N 119.583 119.583 119.145 0.438 RESID 600 (V): HA 3.486 3.486 3.411 0.075 RESID 600 (V): C 178.899 178.899 178.049 0.850 RESID 600 (V): CA 66.056 66.056 67.103 -1.047 RESID 600 (V): CB 31.570 31.570 31.205 0.365 RESID 600 (V): H 7.998 7.998 7.836 0.162 RESID 601 (E): N 119.073 119.073 118.878 0.195 RESID 601 (E): HA 3.935 3.935 3.971 -0.036 RESID 601 (E): C 178.931 178.931 179.290 -0.359 RESID 601 (E): CA 58.647 58.647 59.378 -0.731 RESID 601 (E): CB 29.037 29.037 29.531 -0.494 RESID 601 (E): H 7.795 7.795 7.838 -0.043 RESID 602 (M): N 119.771 119.771 117.410 2.361 RESID 602 (M): HA 4.153 4.153 4.378 -0.225 RESID 602 (M): C 178.353 178.353 178.381 -0.028 RESID 602 (M): CA 58.484 58.484 58.685 -0.201 RESID 602 (M): CB 32.433 32.433 32.938 -0.505 RESID 602 (M): H 7.910 7.910 8.128 -0.218 RESID 603 (V): N 120.332 120.332 121.291 -0.959 RESID 603 (V): HA 3.681 3.681 3.743 -0.062 RESID 603 (V): C 178.203 178.203 177.177 1.026 RESID 603 (V): CA 65.588 65.588 65.867 -0.279 RESID 603 (V): CB 31.765 31.765 31.917 -0.152 RESID 603 (V): H 7.792 7.792 8.048 -0.256 RESID 604 (K): N 121.047 121.047 120.191 0.856 RESID 604 (K): HA 3.971 3.971 4.126 -0.155 RESID 604 (K): CA 58.867 58.867 59.430 -0.563 RESID 604 (K): CB 32.743 32.743 31.936 0.807 RESID 604 (K): H 7.855 7.855 7.763 0.092 RESID 605 (A): HA 4.167 4.167 4.156 0.011 RESID 605 (A): C 179.644 179.644 179.280 0.364 RESID 605 (A): CA 54.071 54.071 54.842 -0.771 RESID 605 (A): CB 18.386 18.386 18.157 0.229 RESID 606 (K): N 120.077 120.077 119.136 0.941 RESID 606 (K): HA 4.092 4.092 4.009 0.083 RESID 606 (K): C 178.218 178.218 178.480 -0.262 RESID 606 (K): CA 57.993 57.993 59.465 -1.472 RESID 606 (K): CB 32.333 32.333 32.366 -0.033 RESID 606 (K): H 7.967 7.967 7.809 0.158 RESID 607 (K): N 120.979 120.979 119.130 1.849 RESID 607 (K): HA 4.105 4.105 4.049 0.056 RESID 607 (K): C 177.864 177.864 178.734 -0.870 RESID 607 (K): CA 57.993 57.993 59.214 -1.221 RESID 607 (K): CB 32.496 32.496 32.470 0.026 RESID 607 (K): H 8.013 8.013 7.833 0.180 RESID 608 (A): N 122.801 122.801 121.182 1.619 RESID 608 (A): HA 4.160 4.160 4.078 0.082 RESID 608 (A): C 179.035 179.035 179.322 -0.287 RESID 608 (A): CA 53.744 53.744 54.904 -1.160 RESID 608 (A): CB 18.440 18.440 18.359 0.081 RESID 608 (A): H 8.034 8.034 7.850 0.184 RESID 609 (A): N 121.524 121.524 119.446 2.078 RESID 609 (A): HA 4.194 4.194 4.153 0.041 RESID 609 (A): C 179.062 179.062 178.978 0.084 RESID 609 (A): CA 53.635 53.635 54.148 -0.513 RESID 609 (A): CB 18.495 18.495 18.625 -0.130 RESID 609 (A): H 7.930 7.930 7.951 -0.021 RESID 610 (Q): N 118.289 118.289 119.193 -0.904 RESID 610 (Q): HA 4.149 4.149 4.224 -0.075 RESID 610 (Q): C 177.230 177.230 177.731 -0.501 RESID 610 (Q): CA 57.040 57.040 57.803 -0.763 RESID 610 (Q): CB 28.928 28.928 28.986 -0.058 RESID 610 (Q): H 7.996 7.996 7.799 0.197 RESID 611 (E): N 120.690 120.690 120.109 0.581 RESID 611 (E): HA 4.098 4.098 3.947 0.151 RESID 611 (E): C 177.237 177.237 178.974 -1.737 RESID 611 (E): CA 57.775 57.775 59.785 -2.010 RESID 611 (E): CB 29.854 29.854 29.583 0.271 RESID 611 (E): H 8.156 8.156 8.138 0.018 RESID 612 (Q): N 119.771 119.771 117.917 1.854 RESID 612 (Q): HA 4.186 4.186 4.086 0.100 RESID 612 (Q): C 176.949 176.949 178.900 -1.951 RESID 612 (Q): CA 56.945 56.945 58.506 -1.561 RESID 612 (Q): CB 28.887 28.887 28.913 -0.026 RESID 612 (Q): H 8.041 8.041 7.689 0.352 RESID 613 (V): N 120.724 120.724 119.860 0.864 RESID 613 (V): HA 3.901 3.901 3.697 0.204 RESID 613 (V): C 177.118 177.118 177.948 -0.830 RESID 613 (V): CA 63.714 63.714 65.766 -2.052 RESID 613 (V): CB 32.151 32.151 31.611 0.540 RESID 613 (V): H 7.857 7.857 7.548 0.309 RESID 614 (L): N 124.095 124.095 121.544 2.551 RESID 614 (L): HA 4.201 4.201 4.056 0.145 RESID 614 (L): C 177.918 177.918 178.326 -0.408 RESID 614 (L): CA 56.032 56.032 57.856 -1.824 RESID 614 (L): CB 42.085 42.085 41.817 0.268 RESID 614 (L): H 8.105 8.105 7.973 0.132 RESID 615 (N): N 118.783 118.783 117.798 0.985 RESID 615 (N): HA 4.548 4.548 4.466 0.082 RESID 615 (N): C 175.745 175.745 177.319 -1.574 RESID 615 (N): CA 54.125 54.125 56.674 -2.549 RESID 615 (N): CB 38.587 38.587 38.145 0.442 RESID 615 (N): H 8.282 8.282 8.306 -0.024 RESID 616 (A): N 123.857 123.857 122.587 1.270 RESID 616 (A): HA 4.223 4.223 4.287 -0.064 RESID 616 (A): C 178.327 178.327 178.879 -0.552 RESID 616 (A): CA 53.280 53.280 54.383 -1.103 RESID 616 (A): CB 18.876 18.876 18.463 0.413 RESID 616 (A): H 8.098 8.098 7.952 0.146 RESID 617 (S): N 114.101 114.101 113.090 1.011 RESID 617 (S): HA 4.337 4.337 4.278 0.059 RESID 617 (S): C 178.463 178.463 176.097 2.366 RESID 617 (S): CA 58.865 58.865 61.125 -2.260 RESID 617 (S): CB 63.659 63.659 63.221 0.438 RESID 617 (S): H 8.098 8.098 7.747 0.351 RESID 618 (R): N 122.410 122.410 121.505 0.905 RESID 618 (R): HA 4.267 4.267 4.229 0.038 RESID 618 (R): C 175.902 175.902 177.199 -1.297 RESID 618 (R): CA 56.195 56.195 57.930 -1.735 RESID 618 (R): CB 30.604 30.604 30.840 -0.235 RESID 618 (R): H 8.012 8.012 7.411 0.601 RESID 619 (A): N 124.555 124.555 123.075 1.480 RESID 619 (A): HA 4.228 4.228 4.528 -0.300 RESID 619 (A): C 177.455 177.455 175.935 1.520 RESID 619 (A): CA 52.491 52.491 50.980 1.511 RESID 619 (A): CB 19.203 19.203 18.239 0.964 RESID 619 (A): H 8.039 8.039 7.986 0.053 RESID 620 (K): N 121.286 121.286 124.746 -3.460 RESID 620 (K): HA 4.233 4.233 4.324 -0.091 RESID 620 (K): C 175.548 175.548 176.044 -0.496 RESID 620 (K): CA 56.304 56.304 56.293 0.011 RESID 620 (K): CB 32.974 32.974 31.787 1.187 RESID 620 (K): H 8.139 8.139 7.935 0.204 N HA C CA CB H RESID 553 (P): ----- -0.075 0.545 0.966 -0.555 ----- RESID 554 (W): 4.040 -0.215 1.517 0.710 -0.089 0.444 RESID 555 (T): -1.044 0.248 0.237 -1.130 1.622 0.827 RESID 556 (T): 1.272 -0.065 0.686 -0.809 0.286 0.310 RESID 557 (E): 0.751 -0.176 0.417 0.805 0.492 -0.172 RESID 558 (E): -0.804 -0.135 -0.732 0.221 2.211 0.073 RESID 559 (Q): 0.784 -0.065 -0.411 0.337 -0.696 0.147 RESID 560 (K): -1.045 0.049 0.434 0.141 -0.189 0.156 RESID 561 (L): 1.581 0.032 1.178 0.790 0.092 0.016 RESID 562 (L): 2.127 -0.155 -0.894 0.308 0.124 0.779 RESID 563 (E): -0.355 -0.090 0.522 0.821 0.432 -0.082 RESID 564 (Q): -0.128 0.022 0.622 -0.708 0.230 0.123 RESID 565 (A): 2.967 0.116 -1.088 1.096 1.285 0.874 RESID 566 (L): -2.371 -0.132 -0.907 -0.058 0.618 -0.118 RESID 567 (K): -3.021 -0.193 -0.472 -0.982 0.171 -0.505 RESID 568 (T): 3.503 -0.432 -1.489 0.473 0.033 0.346 RESID 569 (Y): -1.986 0.029 ----- -0.528 -0.130 0.251 RESID 570 (P): ----- 0.179 -0.435 0.048 0.892 ----- RESID 571 (V): -0.404 -0.170 ----- 0.263 0.157 0.078 RESID 572 (N): ----- -0.221 -0.313 0.424 -1.599 ----- RESID 573 (T): 0.189 -0.229 ----- 0.677 1.909 0.306 RESID 574 (P): ----- 0.058 -0.784 -1.588 -0.181 ----- RESID 575 (E): 3.117 -0.478 -0.958 1.698 -1.325 0.364 RESID 576 (R): -5.230 -0.820 0.069 0.441 1.045 -0.376 RESID 577 (W): -1.488 -0.427 -0.475 1.624 -0.468 0.086 RESID 578 (K): 3.065 -0.092 0.262 0.530 1.099 0.045 RESID 579 (K): -1.236 -0.634 0.524 0.194 -2.329 -0.110 RESID 580 (I): 0.439 -0.476 -0.815 1.189 -0.229 0.379 RESID 581 (A): -3.648 0.126 3.040 0.283 -1.167 0.127 RESID 582 (E): 0.141 -0.254 -0.811 0.327 -0.465 -0.110 RESID 583 (A): -0.620 0.059 -1.759 -1.147 -0.638 0.075 RESID 584 (V): 1.210 -0.130 ----- 0.065 -1.207 -0.209 RESID 585 (P): ----- -0.453 0.221 1.671 -1.279 ----- RESID 586 (G): 2.820 ----- -0.087 0.149 ----- -0.150 RESID 587 (R): -1.320 0.074 0.238 -1.766 0.810 -0.019 RESID 588 (T): -3.478 -0.074 0.750 -0.695 2.131 0.312 RESID 589 (K): 0.588 -0.240 -0.349 1.931 0.382 0.320 RESID 590 (K): 1.066 -0.125 0.832 0.982 1.078 -0.091 RESID 591 (D): -0.996 -0.351 1.163 -0.067 0.822 -0.062 RESID 592 (C): -0.161 0.194 -1.142 0.701 -0.358 0.633 RESID 593 (M): 0.302 -0.775 0.246 0.574 1.070 0.084 RESID 594 (K): -0.092 -0.057 -0.590 -0.297 0.266 -0.080 RESID 595 (R): 0.859 -0.112 -0.501 -1.075 0.307 -0.171 RESID 596 (Y): -2.044 -0.054 -1.210 0.171 0.719 0.223 RESID 597 (K): -1.351 -0.150 0.258 -0.310 -0.174 -0.382 RESID 598 (E): -0.649 -0.201 0.018 0.289 0.337 0.002 RESID 599 (L): 1.294 0.035 0.618 -0.017 -0.346 -0.032 RESID 600 (V): 0.438 0.075 0.850 -1.047 0.365 0.162 RESID 601 (E): 0.195 -0.036 -0.359 -0.731 -0.494 -0.043 RESID 602 (M): 2.361 -0.225 -0.028 -0.201 -0.505 -0.218 RESID 603 (V): -0.959 -0.062 1.026 -0.279 -0.152 -0.256 RESID 604 (K): 0.856 -0.155 ----- -0.563 0.807 0.092 RESID 605 (A): ----- 0.011 0.364 -0.771 0.229 ----- RESID 606 (K): 0.941 0.083 -0.262 -1.472 -0.033 0.158 RESID 607 (K): 1.849 0.056 -0.870 -1.221 0.026 0.180 RESID 608 (A): 1.619 0.082 -0.287 -1.160 0.081 0.184 RESID 609 (A): 2.078 0.041 0.084 -0.513 -0.130 -0.021 RESID 610 (Q): -0.904 -0.075 -0.501 -0.763 -0.058 0.197 RESID 611 (E): 0.581 0.151 -1.737 -2.010 0.271 0.018 RESID 612 (Q): 1.854 0.100 -1.951 -1.561 -0.026 0.352 RESID 613 (V): 0.864 0.204 -0.830 -2.052 0.540 0.309 RESID 614 (L): 2.551 0.145 -0.408 -1.824 0.268 0.132 RESID 615 (N): 0.985 0.082 -1.574 -2.549 0.442 -0.024 RESID 616 (A): 1.270 -0.064 -0.552 -1.103 0.413 0.146 RESID 617 (S): 1.011 0.059 2.366 -2.260 0.438 0.351 RESID 618 (R): 0.905 0.038 -1.297 -1.735 -0.235 0.601 RESID 619 (A): 1.480 -0.300 1.520 1.511 0.964 0.053 RESID 620 (K): -3.460 -0.091 -0.496 0.011 1.187 0.204 DATA CS_STAT_INFO N RMS: 1.865 ppm Count: 63 Average Difference: -0.263 +/- 1.861 ppm DATA CS_STAT_INFO HA RMS: 0.242 ppm Count: 70 Average Difference: 0.094 +/- 0.225 ppm DATA CS_STAT_INFO C RMS: 0.957 ppm Count: 63 Average Difference: 0.107 +/- 0.959 ppm DATA CS_STAT_INFO CA RMS: 1.049 ppm Count: 69 Average Difference: 0.197 +/- 1.038 ppm DATA CS_STAT_INFO CB RMS: 0.833 ppm Count: 68 Average Difference: -0.174 +/- 0.820 ppm DATA CS_STAT_INFO HN RMS: 0.299 ppm Count: 63 Average Difference: -0.122 +/- 0.275 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 552 (T): N 120.945 120.945 121.015 -0.070 RESID 552 (T): HA 4.505 4.505 4.437 0.068 RESID 552 (T): CA 59.439 59.439 59.214 0.225 RESID 552 (T): CB 69.599 69.599 69.189 0.410 RESID 552 (T): H 8.265 8.265 7.703 0.562 RESID 553 (P): HA 4.485 4.485 4.276 0.209 RESID 553 (P): C 176.938 176.938 176.508 0.430 RESID 553 (P): CA 63.114 63.114 61.704 1.410 RESID 553 (P): CB 32.184 32.184 32.634 -0.450 RESID 554 (W): N 124.095 124.095 120.412 3.683 RESID 554 (W): HA 4.341 4.341 4.477 -0.136 RESID 554 (W): C 178.191 178.191 176.660 1.531 RESID 554 (W): CA 58.484 58.484 57.737 0.747 RESID 554 (W): CB 28.356 28.356 28.793 -0.437 RESID 554 (W): H 8.989 8.989 8.340 0.649 RESID 555 (T): N 115.804 115.804 118.097 -2.293 RESID 555 (T): HA 4.653 4.653 4.542 0.111 RESID 555 (T): C 176.011 176.011 175.795 0.216 RESID 555 (T): CA 60.145 60.145 61.183 -1.038 RESID 555 (T): CB 71.749 71.749 70.229 1.520 RESID 555 (T): H 8.800 8.800 8.107 0.693 RESID 556 (T): N 116.791 116.791 116.553 0.238 RESID 556 (T): HA 3.934 3.934 3.997 -0.063 RESID 556 (T): C 176.992 176.992 176.478 0.514 RESID 556 (T): CA 66.329 66.329 66.551 -0.222 RESID 556 (T): CB 68.616 68.616 68.558 0.058 RESID 556 (T): H 8.866 8.866 8.509 0.357 RESID 557 (E): N 121.303 121.303 121.113 0.190 RESID 557 (E): HA 4.006 4.006 4.086 -0.080 RESID 557 (E): C 179.310 179.310 178.972 0.338 RESID 557 (E): CA 60.226 60.226 59.189 1.037 RESID 557 (E): CB 29.155 29.155 28.998 0.157 RESID 557 (E): H 8.538 8.538 8.763 -0.225 RESID 558 (E): N 119.737 119.737 119.352 0.385 RESID 558 (E): HA 3.915 3.915 4.141 -0.226 RESID 558 (E): C 178.844 178.844 179.223 -0.379 RESID 558 (E): CA 60.009 60.009 59.007 1.002 RESID 558 (E): CB 31.434 31.434 29.147 2.287 RESID 558 (E): H 7.831 7.831 7.768 0.063 RESID 559 (Q): N 119.328 119.328 119.653 -0.325 RESID 559 (Q): HA 4.117 4.117 4.116 0.001 RESID 559 (Q): C 178.155 178.155 178.297 -0.142 RESID 559 (Q): CA 59.355 59.355 58.860 0.495 RESID 559 (Q): CB 27.985 27.985 28.520 -0.534 RESID 559 (Q): H 8.608 8.608 8.372 0.236 RESID 560 (K): N 119.311 119.311 120.163 -0.852 RESID 560 (K): HA 4.105 4.105 4.109 -0.004 RESID 560 (K): C 179.880 179.880 179.241 0.639 RESID 560 (K): CA 59.737 59.737 59.521 0.216 RESID 560 (K): CB 32.061 32.061 32.332 -0.271 RESID 560 (K): H 8.000 8.000 7.800 0.200 RESID 561 (L): N 120.026 120.026 119.465 0.561 RESID 561 (L): HA 4.126 4.126 4.122 0.004 RESID 561 (L): C 180.452 180.452 179.323 1.129 RESID 561 (L): CA 58.320 58.320 57.510 0.810 RESID 561 (L): CB 41.813 41.813 41.844 -0.031 RESID 561 (L): H 7.814 7.814 7.993 -0.179 RESID 562 (L): N 122.427 122.427 120.343 2.084 RESID 562 (L): HA 3.996 3.996 4.153 -0.157 RESID 562 (L): C 177.428 177.428 178.195 -0.767 RESID 562 (L): CA 58.429 58.429 57.901 0.528 RESID 562 (L): CB 41.867 41.867 41.650 0.217 RESID 562 (L): H 8.374 8.374 8.120 0.254 RESID 563 (E): N 117.574 117.574 119.025 -1.451 RESID 563 (E): HA 3.839 3.839 3.870 -0.031 RESID 563 (E): C 179.907 179.907 179.033 0.874 RESID 563 (E): CA 60.145 60.145 59.681 0.464 RESID 563 (E): CB 29.405 29.405 29.076 0.329 RESID 563 (E): H 8.541 8.541 8.190 0.351 RESID 564 (Q): N 117.659 117.659 117.439 0.220 RESID 564 (Q): HA 4.003 4.003 3.960 0.043 RESID 564 (Q): C 178.490 178.490 178.060 0.430 RESID 564 (Q): CA 58.375 58.375 58.719 -0.344 RESID 564 (Q): CB 28.507 28.507 28.060 0.447 RESID 564 (Q): H 8.098 8.098 8.103 -0.005 RESID 565 (A): N 125.117 125.117 122.904 2.213 RESID 565 (A): HA 4.093 4.093 3.796 0.297 RESID 565 (A): C 178.681 178.681 179.453 -0.772 RESID 565 (A): CA 55.324 55.324 54.464 0.860 RESID 565 (A): CB 19.312 19.312 18.335 0.977 RESID 565 (A): H 8.270 8.270 7.440 0.830 RESID 566 (L): N 117.217 117.217 117.729 -0.512 RESID 566 (L): HA 3.581 3.581 3.831 -0.250 RESID 566 (L): C 178.409 178.409 179.495 -1.086 RESID 566 (L): CA 57.557 57.557 57.289 0.268 RESID 566 (L): CB 42.044 42.044 41.480 0.564 RESID 566 (L): H 8.170 8.170 8.168 0.002 RESID 567 (K): N 115.429 115.429 118.776 -3.347 RESID 567 (K): HA 3.928 3.928 4.155 -0.227 RESID 567 (K): C 177.809 177.809 178.380 -0.571 RESID 567 (K): CA 57.666 57.666 58.472 -0.806 RESID 567 (K): CB 32.714 32.714 31.928 0.786 RESID 567 (K): H 6.960 6.960 8.038 -1.078 RESID 568 (T): N 117.847 117.847 113.854 3.993 RESID 568 (T): HA 3.468 3.468 4.012 -0.544 RESID 568 (T): C 173.447 173.447 175.312 -1.865 RESID 568 (T): CA 65.620 65.620 64.425 1.195 RESID 568 (T): CB 69.080 69.080 69.094 -0.013 RESID 568 (T): H 8.024 8.024 7.480 0.544 RESID 569 (Y): N 118.409 118.409 121.556 -3.147 RESID 569 (Y): HA 4.900 4.900 4.673 0.227 RESID 569 (Y): CA 53.800 53.800 54.903 -1.103 RESID 569 (Y): CB 37.265 37.265 37.083 0.182 RESID 569 (Y): H 7.690 7.690 7.539 0.151 RESID 570 (P): HA 4.507 4.507 4.526 -0.019 RESID 570 (P): C 177.728 177.728 177.572 0.156 RESID 570 (P): CA 62.297 62.297 62.033 0.264 RESID 570 (P): CB 33.572 33.572 32.765 0.807 RESID 571 (V): N 120.230 120.230 120.774 -0.544 RESID 571 (V): HA 3.467 3.467 3.681 -0.214 RESID 571 (V): CA 65.214 65.214 63.743 1.471 RESID 571 (V): CB 32.035 32.035 32.125 -0.090 RESID 571 (V): H 8.601 8.601 8.437 0.164 RESID 572 (N): HA 4.477 4.477 4.756 -0.279 RESID 572 (N): C 175.194 175.194 175.252 -0.058 RESID 572 (N): CA 54.180 54.180 53.813 0.367 RESID 572 (N): CB 36.964 36.964 38.381 -1.417 RESID 573 (T): N 119.345 119.345 118.417 0.928 RESID 573 (T): HA 4.255 4.255 4.489 -0.234 RESID 573 (T): CA 62.108 62.108 60.463 1.645 RESID 573 (T): CB 70.852 70.852 69.286 1.566 RESID 573 (T): H 7.721 7.721 7.468 0.253 RESID 574 (P): HA 4.286 4.286 4.330 -0.044 RESID 574 (P): C 176.938 176.938 177.089 -0.151 RESID 574 (P): CA 63.387 63.387 64.639 -1.252 RESID 574 (P): CB 31.720 31.720 31.953 -0.233 RESID 575 (E): N 118.953 118.953 115.649 3.304 RESID 575 (E): HA 4.044 4.044 4.570 -0.526 RESID 575 (E): C 176.475 176.475 177.378 -0.903 RESID 575 (E): CA 56.958 56.958 54.905 2.053 RESID 575 (E): CB 27.321 27.321 28.267 -0.947 RESID 575 (E): H 9.066 9.066 8.769 0.297 RESID 576 (R): N 116.246 116.246 122.327 -6.081 RESID 576 (R): HA 2.953 2.953 3.655 -0.702 RESID 576 (R): C 177.319 177.319 177.146 0.173 RESID 576 (R): CA 60.962 60.962 60.515 0.447 RESID 576 (R): CB 31.107 31.107 30.010 1.097 RESID 576 (R): H 7.048 7.048 7.300 -0.252 RESID 577 (W): N 114.935 114.935 117.077 -2.142 RESID 577 (W): HA 4.066 4.066 4.449 -0.383 RESID 577 (W): C 177.782 177.782 178.262 -0.480 RESID 577 (W): CA 60.690 60.690 59.308 1.382 RESID 577 (W): CB 28.396 28.396 28.852 -0.456 RESID 577 (W): H 8.238 8.238 8.010 0.228 RESID 578 (K): N 122.682 122.682 119.204 3.478 RESID 578 (K): HA 3.976 3.976 4.001 -0.025 RESID 578 (K): C 178.872 178.872 178.733 0.139 RESID 578 (K): CA 59.791 59.791 59.482 0.309 RESID 578 (K): CB 32.714 32.714 31.613 1.101 RESID 578 (K): H 7.686 7.686 8.358 -0.672 RESID 579 (K): N 118.732 118.732 119.576 -0.844 RESID 579 (K): HA 3.601 3.601 4.206 -0.605 RESID 579 (K): C 179.362 179.362 178.841 0.521 RESID 579 (K): CA 58.593 58.593 58.521 0.072 RESID 579 (K): CB 29.569 29.569 32.028 -2.459 RESID 579 (K): H 7.375 7.375 7.460 -0.085 RESID 580 (I): N 120.281 120.281 120.034 0.247 RESID 580 (I): HA 3.411 3.411 3.891 -0.480 RESID 580 (I): C 176.747 176.747 177.704 -0.957 RESID 580 (I): CA 65.892 65.892 64.815 1.077 RESID 580 (I): CB 37.617 37.617 37.717 -0.100 RESID 580 (I): H 8.206 8.206 7.797 0.409 RESID 581 (A): N 119.004 119.004 122.425 -3.421 RESID 581 (A): HA 4.209 4.209 4.187 0.022 RESID 581 (A): C 181.487 181.487 179.004 2.483 RESID 581 (A): CA 55.351 55.351 54.822 0.529 RESID 581 (A): CB 17.187 17.187 18.437 -1.250 RESID 581 (A): H 7.944 7.944 7.863 0.081 RESID 582 (E): N 117.557 117.557 118.312 -0.755 RESID 582 (E): HA 3.866 3.866 4.292 -0.426 RESID 582 (E): C 177.659 177.659 177.361 0.298 RESID 582 (E): CA 58.613 58.613 57.856 0.757 RESID 582 (E): CB 29.223 29.223 29.839 -0.616 RESID 582 (E): H 7.722 7.722 7.865 -0.143 RESID 583 (A): N 120.247 120.247 121.370 -1.123 RESID 583 (A): HA 4.330 4.330 4.389 -0.059 RESID 583 (A): C 176.311 176.311 177.690 -1.379 RESID 583 (A): CA 52.533 52.533 53.554 -1.021 RESID 583 (A): CB 19.414 19.414 20.487 -1.073 RESID 583 (A): H 7.486 7.486 7.487 -0.001 RESID 584 (V): N 120.230 120.230 119.517 0.713 RESID 584 (V): HA 4.422 4.422 4.608 -0.186 RESID 584 (V): CA 59.330 59.330 58.243 1.087 RESID 584 (V): CB 31.681 31.681 32.503 -0.822 RESID 584 (V): H 7.486 7.486 7.864 -0.378 RESID 585 (P): HA 4.235 4.235 4.699 -0.464 RESID 585 (P): C 178.000 178.000 176.973 1.027 RESID 585 (P): CA 64.095 64.095 62.448 1.647 RESID 585 (P): CB 31.666 31.666 31.751 -0.085 RESID 586 (G): N 111.258 111.258 112.656 -1.398 RESID 586 (G): C 174.077 174.077 173.913 0.164 RESID 586 (G): CA 45.218 45.218 44.901 0.317 RESID 586 (G): H 8.470 8.470 8.491 -0.021 RESID 587 (R): N 118.885 118.885 123.834 -4.949 RESID 587 (R): HA 4.888 4.888 4.478 0.410 RESID 587 (R): C 175.875 175.875 175.109 0.766 RESID 587 (R): CA 52.327 52.327 53.658 -1.331 RESID 587 (R): CB 32.360 32.360 30.299 2.062 RESID 587 (R): H 7.588 7.588 8.164 -0.576 RESID 588 (T): N 111.905 111.905 114.870 -2.965 RESID 588 (T): HA 4.543 4.543 4.452 0.091 RESID 588 (T): C 176.502 176.502 175.804 0.698 RESID 588 (T): CA 60.335 60.335 60.958 -0.623 RESID 588 (T): CB 72.376 72.376 70.308 2.067 RESID 588 (T): H 8.919 8.919 8.265 0.654 RESID 589 (K): N 122.529 122.529 121.282 1.247 RESID 589 (K): HA 3.936 3.936 4.273 -0.337 RESID 589 (K): C 177.945 177.945 178.547 -0.602 RESID 589 (K): CA 61.181 61.181 58.942 2.239 RESID 589 (K): CB 32.197 32.197 31.833 0.364 RESID 589 (K): H 9.076 9.076 8.620 0.456 RESID 590 (K): N 118.443 118.443 117.175 1.268 RESID 590 (K): HA 3.869 3.869 3.973 -0.104 RESID 590 (K): C 178.888 178.888 178.112 0.776 RESID 590 (K): CA 59.819 59.819 59.371 0.448 RESID 590 (K): CB 32.360 32.360 31.760 0.600 RESID 590 (K): H 8.199 8.199 8.376 -0.177 RESID 591 (D): N 120.281 120.281 121.332 -1.051 RESID 591 (D): HA 4.341 4.341 4.762 -0.421 RESID 591 (D): C 179.771 179.771 178.706 1.065 RESID 591 (D): CA 57.258 57.258 57.561 -0.303 RESID 591 (D): CB 41.758 41.758 40.599 1.159 RESID 591 (D): H 7.806 7.806 8.021 -0.215 RESID 592 (C): N 118.153 118.153 119.505 -1.352 RESID 592 (C): HA 4.316 4.316 4.430 -0.114 RESID 592 (C): C 175.773 175.773 176.781 -1.008 RESID 592 (C): CA 64.939 64.939 63.411 1.528 RESID 592 (C): CB 27.048 27.048 27.334 -0.286 RESID 592 (C): H 8.551 8.551 8.174 0.377 RESID 593 (M): N 119.107 119.107 119.165 -0.058 RESID 593 (M): HA 3.011 3.011 3.559 -0.548 RESID 593 (M): C 178.256 178.256 178.078 0.178 RESID 593 (M): CA 59.546 59.546 59.060 0.486 RESID 593 (M): CB 33.099 33.099 31.935 1.164 RESID 593 (M): H 8.226 8.226 8.228 -0.002 RESID 594 (K): N 120.230 120.230 120.207 0.023 RESID 594 (K): HA 3.881 3.881 4.021 -0.140 RESID 594 (K): C 178.396 178.396 178.820 -0.424 RESID 594 (K): CA 59.355 59.355 59.131 0.224 RESID 594 (K): CB 32.520 32.520 32.032 0.488 RESID 594 (K): H 7.947 7.947 7.811 0.136 RESID 595 (R): N 119.498 119.498 119.909 -0.411 RESID 595 (R): HA 3.863 3.863 4.338 -0.475 RESID 595 (R): C 177.728 177.728 178.875 -1.147 RESID 595 (R): CA 56.958 56.958 58.186 -1.228 RESID 595 (R): CB 29.432 29.432 29.169 0.263 RESID 595 (R): H 7.964 7.964 8.020 -0.056 RESID 596 (Y): N 118.375 118.375 120.899 -2.524 RESID 596 (Y): HA 4.077 4.077 4.159 -0.082 RESID 596 (Y): C 176.072 176.072 177.575 -1.503 RESID 596 (Y): CA 61.219 61.219 61.374 -0.155 RESID 596 (Y): CB 39.197 39.197 38.334 0.863 RESID 596 (Y): H 8.161 8.161 8.391 -0.230 RESID 597 (K): N 117.932 117.932 119.331 -1.399 RESID 597 (K): HA 3.583 3.583 3.819 -0.236 RESID 597 (K): C 178.941 178.941 178.946 -0.005 RESID 597 (K): CA 59.542 59.542 58.968 0.574 RESID 597 (K): CB 32.002 32.002 31.939 0.063 RESID 597 (K): H 7.709 7.709 7.963 -0.254 RESID 598 (E): N 118.153 118.153 119.791 -1.638 RESID 598 (E): HA 3.867 3.867 4.028 -0.161 RESID 598 (E): C 179.389 179.389 179.185 0.204 RESID 598 (E): CA 58.974 58.974 59.256 -0.282 RESID 598 (E): CB 29.405 29.405 29.467 -0.062 RESID 598 (E): H 7.709 7.709 7.999 -0.290 RESID 599 (L): N 121.286 121.286 120.240 1.046 RESID 599 (L): HA 3.983 3.983 3.962 0.021 RESID 599 (L): C 179.658 179.658 178.863 0.795 RESID 599 (L): CA 57.775 57.775 57.865 -0.090 RESID 599 (L): CB 41.350 41.350 41.614 -0.264 RESID 599 (L): H 8.044 8.044 8.096 -0.052 RESID 600 (V): N 119.583 119.583 118.904 0.679 RESID 600 (V): HA 3.486 3.486 3.503 -0.017 RESID 600 (V): C 178.899 178.899 178.525 0.374 RESID 600 (V): CA 66.056 66.056 66.286 -0.230 RESID 600 (V): CB 31.570 31.570 30.464 1.106 RESID 600 (V): H 7.998 7.998 7.819 0.179 RESID 601 (E): N 119.073 119.073 119.832 -0.759 RESID 601 (E): HA 3.935 3.935 4.015 -0.080 RESID 601 (E): C 178.931 178.931 179.269 -0.338 RESID 601 (E): CA 58.647 58.647 59.336 -0.689 RESID 601 (E): CB 29.037 29.037 29.123 -0.086 RESID 601 (E): H 7.795 7.795 7.891 -0.096 RESID 602 (M): N 119.771 119.771 118.717 1.054 RESID 602 (M): HA 4.153 4.153 4.149 0.004 RESID 602 (M): C 178.353 178.353 179.052 -0.699 RESID 602 (M): CA 58.484 58.484 59.044 -0.560 RESID 602 (M): CB 32.433 32.433 32.773 -0.341 RESID 602 (M): H 7.910 7.910 8.022 -0.112 RESID 603 (V): N 120.332 120.332 120.607 -0.275 RESID 603 (V): HA 3.681 3.681 3.519 0.162 RESID 603 (V): C 178.203 178.203 177.535 0.668 RESID 603 (V): CA 65.588 65.588 66.876 -1.288 RESID 603 (V): CB 31.765 31.765 31.427 0.338 RESID 603 (V): H 7.792 7.792 8.311 -0.519 RESID 604 (K): N 121.047 121.047 119.446 1.601 RESID 604 (K): HA 3.971 3.971 3.936 0.035 RESID 604 (K): CA 58.867 58.867 59.834 -0.967 RESID 604 (K): CB 32.743 32.743 32.257 0.486 RESID 604 (K): H 7.855 7.855 7.871 -0.016 RESID 605 (A): HA 4.167 4.167 4.083 0.084 RESID 605 (A): C 179.644 179.644 179.380 0.264 RESID 605 (A): CA 54.071 54.071 55.198 -1.127 RESID 605 (A): CB 18.386 18.386 18.184 0.202 RESID 606 (K): N 120.077 120.077 118.686 1.391 RESID 606 (K): HA 4.092 4.092 3.979 0.113 RESID 606 (K): C 178.218 178.218 178.791 -0.573 RESID 606 (K): CA 57.993 57.993 59.319 -1.326 RESID 606 (K): CB 32.333 32.333 32.397 -0.064 RESID 606 (K): H 7.967 7.967 7.630 0.337 RESID 607 (K): N 120.979 120.979 118.779 2.200 RESID 607 (K): HA 4.105 4.105 4.038 0.067 RESID 607 (K): C 177.864 177.864 179.125 -1.261 RESID 607 (K): CA 57.993 57.993 59.129 -1.136 RESID 607 (K): CB 32.496 32.496 32.393 0.103 RESID 607 (K): H 8.013 8.013 7.958 0.055 RESID 608 (A): N 122.801 122.801 121.625 1.176 RESID 608 (A): HA 4.160 4.160 4.170 -0.010 RESID 608 (A): C 179.035 179.035 179.361 -0.326 RESID 608 (A): CA 53.744 53.744 54.860 -1.116 RESID 608 (A): CB 18.440 18.440 18.095 0.345 RESID 608 (A): H 8.034 8.034 7.975 0.059 RESID 609 (A): N 121.524 121.524 120.577 0.947 RESID 609 (A): HA 4.194 4.194 4.044 0.150 RESID 609 (A): C 179.062 179.062 180.204 -1.142 RESID 609 (A): CA 53.635 53.635 54.913 -1.278 RESID 609 (A): CB 18.495 18.495 18.237 0.258 RESID 609 (A): H 7.930 7.930 7.808 0.122 RESID 610 (Q): N 118.289 118.289 117.067 1.222 RESID 610 (Q): HA 4.149 4.149 4.082 0.067 RESID 610 (Q): C 177.230 177.230 178.438 -1.208 RESID 610 (Q): CA 57.040 57.040 58.396 -1.356 RESID 610 (Q): CB 28.928 28.928 28.454 0.474 RESID 610 (Q): H 7.996 7.996 8.135 -0.139 RESID 611 (E): N 120.690 120.690 120.531 0.159 RESID 611 (E): HA 4.098 4.098 4.041 0.057 RESID 611 (E): C 177.237 177.237 178.720 -1.483 RESID 611 (E): CA 57.775 57.775 59.248 -1.473 RESID 611 (E): CB 29.854 29.854 29.750 0.104 RESID 611 (E): H 8.156 8.156 7.770 0.386 RESID 612 (Q): N 119.771 119.771 117.027 2.744 RESID 612 (Q): HA 4.186 4.186 4.149 0.037 RESID 612 (Q): C 176.949 176.949 177.842 -0.893 RESID 612 (Q): CA 56.945 56.945 58.400 -1.455 RESID 612 (Q): CB 28.887 28.887 28.479 0.408 RESID 612 (Q): H 8.041 8.041 8.129 -0.088 RESID 613 (V): N 120.724 120.724 118.495 2.229 RESID 613 (V): HA 3.901 3.901 3.901 -0.000 RESID 613 (V): C 177.118 177.118 177.481 -0.363 RESID 613 (V): CA 63.714 63.714 64.486 -0.772 RESID 613 (V): CB 32.151 32.151 32.153 -0.001 RESID 613 (V): H 7.857 7.857 7.356 0.501 RESID 614 (L): N 124.095 124.095 121.543 2.552 RESID 614 (L): HA 4.201 4.201 3.979 0.222 RESID 614 (L): C 177.918 177.918 178.055 -0.137 RESID 614 (L): CA 56.032 56.032 57.602 -1.570 RESID 614 (L): CB 42.085 42.085 42.117 -0.032 RESID 614 (L): H 8.105 8.105 7.702 0.403 RESID 615 (N): N 118.783 118.783 117.472 1.311 RESID 615 (N): HA 4.548 4.548 4.485 0.063 RESID 615 (N): C 175.745 175.745 177.256 -1.511 RESID 615 (N): CA 54.125 54.125 55.482 -1.357 RESID 615 (N): CB 38.587 38.587 37.273 1.314 RESID 615 (N): H 8.282 8.282 8.221 0.061 RESID 616 (A): N 123.857 123.857 122.199 1.658 RESID 616 (A): HA 4.223 4.223 4.208 0.015 RESID 616 (A): C 178.327 178.327 178.524 -0.197 RESID 616 (A): CA 53.280 53.280 54.300 -1.020 RESID 616 (A): CB 18.876 18.876 18.410 0.466 RESID 616 (A): H 8.098 8.098 7.477 0.621 RESID 617 (S): N 114.101 114.101 112.224 1.877 RESID 617 (S): HA 4.337 4.337 4.407 -0.070 RESID 617 (S): C 178.463 178.463 175.880 2.583 RESID 617 (S): CA 58.865 58.865 60.179 -1.314 RESID 617 (S): CB 63.659 63.659 63.489 0.170 RESID 617 (S): H 8.098 8.098 7.517 0.581 RESID 618 (R): N 122.410 122.410 121.314 1.096 RESID 618 (R): HA 4.267 4.267 4.447 -0.180 RESID 618 (R): C 175.902 175.902 176.108 -0.206 RESID 618 (R): CA 56.195 56.195 55.919 0.276 RESID 618 (R): CB 30.604 30.604 31.233 -0.629 RESID 618 (R): H 8.012 8.012 7.668 0.344 RESID 619 (A): N 124.555 124.555 123.185 1.370 RESID 619 (A): HA 4.228 4.228 4.591 -0.363 RESID 619 (A): C 177.455 177.455 177.220 0.235 RESID 619 (A): CA 52.491 52.491 51.931 0.560 RESID 619 (A): CB 19.203 19.203 20.160 -0.957 RESID 619 (A): H 8.039 8.039 7.786 0.253 RESID 620 (K): N 121.286 121.286 120.751 0.535 RESID 620 (K): HA 4.233 4.233 4.354 -0.121 RESID 620 (K): C 175.548 175.548 176.913 -1.365 RESID 620 (K): CA 56.304 56.304 56.530 -0.226 RESID 620 (K): CB 32.974 32.974 32.920 0.054 RESID 620 (K): H 8.139 8.139 8.486 -0.347 N HA C CA CB H RESID 553 (P): ----- 0.209 0.430 1.410 -0.450 ----- RESID 554 (W): 3.683 -0.136 1.531 0.747 -0.437 0.649 RESID 555 (T): -2.293 0.111 0.216 -1.038 1.520 0.693 RESID 556 (T): 0.238 -0.063 0.514 -0.222 0.058 0.357 RESID 557 (E): 0.190 -0.080 0.338 1.037 0.157 -0.225 RESID 558 (E): 0.385 -0.226 -0.379 1.002 2.287 0.063 RESID 559 (Q): -0.325 0.001 -0.142 0.495 -0.534 0.236 RESID 560 (K): -0.852 -0.004 0.639 0.216 -0.271 0.200 RESID 561 (L): 0.561 0.004 1.129 0.810 -0.031 -0.179 RESID 562 (L): 2.084 -0.157 -0.767 0.528 0.217 0.254 RESID 563 (E): -1.451 -0.031 0.874 0.464 0.329 0.351 RESID 564 (Q): 0.220 0.043 0.430 -0.344 0.447 -0.005 RESID 565 (A): 2.213 0.297 -0.772 0.860 0.977 0.830 RESID 566 (L): -0.512 -0.250 -1.086 0.268 0.564 0.002 RESID 567 (K): -3.347 -0.227 -0.571 -0.806 0.786 -1.078 RESID 568 (T): 3.993 -0.544 -1.865 1.195 -0.013 0.544 RESID 569 (Y): -3.147 0.227 ----- -1.103 0.182 0.151 RESID 570 (P): ----- -0.019 0.156 0.264 0.807 ----- RESID 571 (V): -0.544 -0.214 ----- 1.471 -0.090 0.164 RESID 572 (N): ----- -0.279 -0.058 0.367 -1.417 ----- RESID 573 (T): 0.928 -0.234 ----- 1.645 1.566 0.253 RESID 574 (P): ----- -0.044 -0.151 -1.252 -0.233 ----- RESID 575 (E): 3.304 -0.526 -0.903 2.053 -0.947 0.297 RESID 576 (R): -6.081 -0.702 0.173 0.447 1.097 -0.252 RESID 577 (W): -2.142 -0.383 -0.480 1.382 -0.456 0.228 RESID 578 (K): 3.478 -0.025 0.139 0.309 1.101 -0.672 RESID 579 (K): -0.844 -0.605 0.521 0.072 -2.459 -0.085 RESID 580 (I): 0.247 -0.480 -0.957 1.077 -0.100 0.409 RESID 581 (A): -3.421 0.022 2.483 0.529 -1.250 0.081 RESID 582 (E): -0.755 -0.426 0.298 0.757 -0.616 -0.143 RESID 583 (A): -1.123 -0.059 -1.379 -1.021 -1.073 -0.001 RESID 584 (V): 0.713 -0.186 ----- 1.087 -0.822 -0.378 RESID 585 (P): ----- -0.464 1.027 1.647 -0.085 ----- RESID 586 (G): -1.398 ----- 0.164 0.317 ----- -0.021 RESID 587 (R): -4.949 0.410 0.766 -1.331 2.062 -0.576 RESID 588 (T): -2.965 0.091 0.698 -0.623 2.067 0.654 RESID 589 (K): 1.247 -0.337 -0.602 2.239 0.364 0.456 RESID 590 (K): 1.268 -0.104 0.776 0.448 0.600 -0.177 RESID 591 (D): -1.051 -0.421 1.065 -0.303 1.159 -0.215 RESID 592 (C): -1.352 -0.114 -1.008 1.528 -0.286 0.377 RESID 593 (M): -0.058 -0.548 0.178 0.486 1.164 -0.002 RESID 594 (K): 0.023 -0.140 -0.424 0.224 0.488 0.136 RESID 595 (R): -0.411 -0.475 -1.147 -1.228 0.263 -0.056 RESID 596 (Y): -2.524 -0.082 -1.503 -0.155 0.863 -0.230 RESID 597 (K): -1.399 -0.236 -0.005 0.574 0.063 -0.254 RESID 598 (E): -1.638 -0.161 0.204 -0.282 -0.062 -0.290 RESID 599 (L): 1.046 0.021 0.795 -0.090 -0.264 -0.052 RESID 600 (V): 0.679 -0.017 0.374 -0.230 1.106 0.179 RESID 601 (E): -0.759 -0.080 -0.338 -0.689 -0.086 -0.096 RESID 602 (M): 1.054 0.004 -0.699 -0.560 -0.341 -0.112 RESID 603 (V): -0.275 0.162 0.668 -1.288 0.338 -0.519 RESID 604 (K): 1.601 0.035 ----- -0.967 0.486 -0.016 RESID 605 (A): ----- 0.084 0.264 -1.127 0.202 ----- RESID 606 (K): 1.391 0.113 -0.573 -1.326 -0.064 0.337 RESID 607 (K): 2.200 0.067 -1.261 -1.136 0.103 0.055 RESID 608 (A): 1.176 -0.010 -0.326 -1.116 0.345 0.059 RESID 609 (A): 0.947 0.150 -1.142 -1.278 0.258 0.122 RESID 610 (Q): 1.222 0.067 -1.208 -1.356 0.474 -0.139 RESID 611 (E): 0.159 0.057 -1.483 -1.473 0.104 0.386 RESID 612 (Q): 2.744 0.037 -0.893 -1.455 0.408 -0.088 RESID 613 (V): 2.229 -0.000 -0.363 -0.772 -0.001 0.501 RESID 614 (L): 2.552 0.222 -0.137 -1.570 -0.032 0.403 RESID 615 (N): 1.311 0.063 -1.511 -1.357 1.314 0.061 RESID 616 (A): 1.658 0.015 -0.197 -1.020 0.466 0.621 RESID 617 (S): 1.877 -0.070 2.583 -1.314 0.170 0.581 RESID 618 (R): 1.096 -0.180 -0.206 0.276 -0.629 0.344 RESID 619 (A): 1.370 -0.363 0.235 0.560 -0.957 0.253 RESID 620 (K): 0.535 -0.121 -1.365 -0.226 0.054 -0.347 DATA CS_STAT_INFO N RMS: 1.987 ppm Count: 63 Average Difference: -0.094 +/- 2.001 ppm DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 70 Average Difference: 0.098 +/- 0.237 ppm DATA CS_STAT_INFO C RMS: 0.911 ppm Count: 63 Average Difference: 0.099 +/- 0.913 ppm DATA CS_STAT_INFO CA RMS: 0.996 ppm Count: 69 Average Difference: 0.015 +/- 1.003 ppm DATA CS_STAT_INFO CB RMS: 0.839 ppm Count: 68 Average Difference: -0.197 +/- 0.821 ppm DATA CS_STAT_INFO HN RMS: 0.367 ppm Count: 63 Average Difference: -0.090 +/- 0.358 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 552 (T): N 120.945 120.945 120.946 -0.001 RESID 552 (T): HA 4.505 4.505 4.341 0.164 RESID 552 (T): CA 59.439 59.439 59.491 -0.052 RESID 552 (T): CB 69.599 69.599 70.172 -0.573 RESID 552 (T): H 8.265 8.265 8.057 0.208 RESID 553 (P): HA 4.485 4.485 4.319 0.166 RESID 553 (P): C 176.938 176.938 176.912 0.026 RESID 553 (P): CA 63.114 63.114 61.829 1.285 RESID 553 (P): CB 32.184 32.184 32.816 -0.631 RESID 554 (W): N 124.095 124.095 120.827 3.268 RESID 554 (W): HA 4.341 4.341 4.589 -0.248 RESID 554 (W): C 178.191 178.191 176.990 1.201 RESID 554 (W): CA 58.484 58.484 57.175 1.309 RESID 554 (W): CB 28.356 28.356 28.052 0.304 RESID 554 (W): H 8.989 8.989 8.517 0.472 RESID 555 (T): N 115.804 115.804 117.052 -1.248 RESID 555 (T): HA 4.653 4.653 4.402 0.251 RESID 555 (T): C 176.011 176.011 175.850 0.161 RESID 555 (T): CA 60.145 60.145 61.815 -1.670 RESID 555 (T): CB 71.749 71.749 70.358 1.391 RESID 555 (T): H 8.800 8.800 8.043 0.757 RESID 556 (T): N 116.791 116.791 116.178 0.613 RESID 556 (T): HA 3.934 3.934 3.935 -0.001 RESID 556 (T): C 176.992 176.992 176.479 0.513 RESID 556 (T): CA 66.329 66.329 67.223 -0.894 RESID 556 (T): CB 68.616 68.616 68.650 -0.034 RESID 556 (T): H 8.866 8.866 8.581 0.285 RESID 557 (E): N 121.303 121.303 120.640 0.663 RESID 557 (E): HA 4.006 4.006 4.150 -0.144 RESID 557 (E): C 179.310 179.310 178.708 0.602 RESID 557 (E): CA 60.226 60.226 59.358 0.868 RESID 557 (E): CB 29.155 29.155 28.651 0.504 RESID 557 (E): H 8.538 8.538 8.798 -0.260 RESID 558 (E): N 119.737 119.737 120.392 -0.655 RESID 558 (E): HA 3.915 3.915 4.039 -0.124 RESID 558 (E): C 178.844 178.844 179.335 -0.491 RESID 558 (E): CA 60.009 60.009 59.054 0.955 RESID 558 (E): CB 31.434 31.434 29.348 2.086 RESID 558 (E): H 7.831 7.831 7.672 0.159 RESID 559 (Q): N 119.328 119.328 119.663 -0.335 RESID 559 (Q): HA 4.117 4.117 4.299 -0.182 RESID 559 (Q): C 178.155 178.155 178.133 0.022 RESID 559 (Q): CA 59.355 59.355 58.834 0.521 RESID 559 (Q): CB 27.985 27.985 28.499 -0.514 RESID 559 (Q): H 8.608 8.608 8.532 0.076 RESID 560 (K): N 119.311 119.311 120.358 -1.047 RESID 560 (K): HA 4.105 4.105 4.118 -0.013 RESID 560 (K): C 179.880 179.880 179.364 0.516 RESID 560 (K): CA 59.737 59.737 59.396 0.341 RESID 560 (K): CB 32.061 32.061 32.348 -0.287 RESID 560 (K): H 8.000 8.000 7.605 0.395 RESID 561 (L): N 120.026 120.026 120.001 0.025 RESID 561 (L): HA 4.126 4.126 4.042 0.084 RESID 561 (L): C 180.452 180.452 179.056 1.396 RESID 561 (L): CA 58.320 58.320 57.784 0.536 RESID 561 (L): CB 41.813 41.813 41.681 0.132 RESID 561 (L): H 7.814 7.814 8.221 -0.407 RESID 562 (L): N 122.427 122.427 120.604 1.823 RESID 562 (L): HA 3.996 3.996 4.094 -0.098 RESID 562 (L): C 177.428 177.428 178.139 -0.711 RESID 562 (L): CA 58.429 58.429 58.412 0.017 RESID 562 (L): CB 41.867 41.867 41.715 0.152 RESID 562 (L): H 8.374 8.374 7.856 0.518 RESID 563 (E): N 117.574 117.574 118.026 -0.452 RESID 563 (E): HA 3.839 3.839 3.866 -0.027 RESID 563 (E): C 179.907 179.907 179.318 0.589 RESID 563 (E): CA 60.145 60.145 59.264 0.881 RESID 563 (E): CB 29.405 29.405 28.848 0.557 RESID 563 (E): H 8.541 8.541 8.093 0.448 RESID 564 (Q): N 117.659 117.659 119.836 -2.177 RESID 564 (Q): HA 4.003 4.003 3.919 0.084 RESID 564 (Q): C 178.490 178.490 177.986 0.504 RESID 564 (Q): CA 58.375 58.375 58.977 -0.602 RESID 564 (Q): CB 28.507 28.507 28.689 -0.182 RESID 564 (Q): H 8.098 8.098 8.130 -0.032 RESID 565 (A): N 125.117 125.117 121.937 3.180 RESID 565 (A): HA 4.093 4.093 3.813 0.280 RESID 565 (A): C 178.681 178.681 179.843 -1.162 RESID 565 (A): CA 55.324 55.324 54.671 0.653 RESID 565 (A): CB 19.312 19.312 18.268 1.044 RESID 565 (A): H 8.270 8.270 7.543 0.727 RESID 566 (L): N 117.217 117.217 117.515 -0.298 RESID 566 (L): HA 3.581 3.581 3.726 -0.145 RESID 566 (L): C 178.409 178.409 178.566 -0.157 RESID 566 (L): CA 57.557 57.557 56.843 0.714 RESID 566 (L): CB 42.044 42.044 41.711 0.333 RESID 566 (L): H 8.170 8.170 8.205 -0.035 RESID 567 (K): N 115.429 115.429 118.010 -2.581 RESID 567 (K): HA 3.928 3.928 4.083 -0.155 RESID 567 (K): C 177.809 177.809 178.001 -0.192 RESID 567 (K): CA 57.666 57.666 58.408 -0.742 RESID 567 (K): CB 32.714 32.714 32.375 0.339 RESID 567 (K): H 6.960 6.960 7.388 -0.428 RESID 568 (T): N 117.847 117.847 114.265 3.582 RESID 568 (T): HA 3.468 3.468 3.937 -0.469 RESID 568 (T): C 173.447 173.447 174.583 -1.136 RESID 568 (T): CA 65.620 65.620 64.896 0.724 RESID 568 (T): CB 69.080 69.080 68.922 0.158 RESID 568 (T): H 8.024 8.024 7.620 0.404 RESID 569 (Y): N 118.409 118.409 120.278 -1.869 RESID 569 (Y): HA 4.900 4.900 4.801 0.099 RESID 569 (Y): CA 53.800 53.800 54.246 -0.446 RESID 569 (Y): CB 37.265 37.265 37.428 -0.163 RESID 569 (Y): H 7.690 7.690 7.402 0.288 RESID 570 (P): HA 4.507 4.507 4.298 0.209 RESID 570 (P): C 177.728 177.728 178.147 -0.419 RESID 570 (P): CA 62.297 62.297 61.869 0.428 RESID 570 (P): CB 33.572 33.572 32.655 0.917 RESID 571 (V): N 120.230 120.230 119.711 0.519 RESID 571 (V): HA 3.467 3.467 3.687 -0.220 RESID 571 (V): CA 65.214 65.214 64.364 0.850 RESID 571 (V): CB 32.035 32.035 31.974 0.061 RESID 571 (V): H 8.601 8.601 8.552 0.049 RESID 572 (N): HA 4.477 4.477 4.806 -0.329 RESID 572 (N): C 175.194 175.194 175.066 0.128 RESID 572 (N): CA 54.180 54.180 53.356 0.824 RESID 572 (N): CB 36.964 36.964 38.483 -1.518 RESID 573 (T): N 119.345 119.345 118.453 0.892 RESID 573 (T): HA 4.255 4.255 4.662 -0.407 RESID 573 (T): CA 62.108 62.108 61.122 0.986 RESID 573 (T): CB 70.852 70.852 69.077 1.775 RESID 573 (T): H 7.721 7.721 7.564 0.157 RESID 574 (P): HA 4.286 4.286 4.413 -0.127 RESID 574 (P): C 176.938 176.938 177.001 -0.063 RESID 574 (P): CA 63.387 63.387 64.386 -0.999 RESID 574 (P): CB 31.720 31.720 31.983 -0.263 RESID 575 (E): N 118.953 118.953 117.379 1.574 RESID 575 (E): HA 4.044 4.044 4.489 -0.445 RESID 575 (E): C 176.475 176.475 176.962 -0.487 RESID 575 (E): CA 56.958 56.958 55.457 1.501 RESID 575 (E): CB 27.321 27.321 28.602 -1.281 RESID 575 (E): H 9.066 9.066 8.448 0.618 RESID 576 (R): N 116.246 116.246 122.324 -6.078 RESID 576 (R): HA 2.953 2.953 3.770 -0.817 RESID 576 (R): C 177.319 177.319 177.207 0.112 RESID 576 (R): CA 60.962 60.962 60.380 0.582 RESID 576 (R): CB 31.107 31.107 29.978 1.129 RESID 576 (R): H 7.048 7.048 7.402 -0.354 RESID 577 (W): N 114.935 114.935 117.801 -2.866 RESID 577 (W): HA 4.066 4.066 4.471 -0.405 RESID 577 (W): C 177.782 177.782 178.228 -0.446 RESID 577 (W): CA 60.690 60.690 59.434 1.256 RESID 577 (W): CB 28.396 28.396 28.864 -0.468 RESID 577 (W): H 8.238 8.238 8.178 0.060 RESID 578 (K): N 122.682 122.682 118.477 4.205 RESID 578 (K): HA 3.976 3.976 3.976 -0.000 RESID 578 (K): C 178.872 178.872 179.155 -0.283 RESID 578 (K): CA 59.791 59.791 59.015 0.776 RESID 578 (K): CB 32.714 32.714 31.455 1.259 RESID 578 (K): H 7.686 7.686 8.310 -0.624 RESID 579 (K): N 118.732 118.732 118.530 0.202 RESID 579 (K): HA 3.601 3.601 4.286 -0.685 RESID 579 (K): C 179.362 179.362 178.997 0.365 RESID 579 (K): CA 58.593 58.593 58.048 0.545 RESID 579 (K): CB 29.569 29.569 31.880 -2.311 RESID 579 (K): H 7.375 7.375 7.628 -0.253 RESID 580 (I): N 120.281 120.281 120.313 -0.032 RESID 580 (I): HA 3.411 3.411 3.898 -0.487 RESID 580 (I): C 176.747 176.747 177.539 -0.792 RESID 580 (I): CA 65.892 65.892 64.842 1.050 RESID 580 (I): CB 37.617 37.617 37.807 -0.190 RESID 580 (I): H 8.206 8.206 7.776 0.430 RESID 581 (A): N 119.004 119.004 122.589 -3.585 RESID 581 (A): HA 4.209 4.209 4.250 -0.041 RESID 581 (A): C 181.487 181.487 179.076 2.411 RESID 581 (A): CA 55.351 55.351 55.024 0.327 RESID 581 (A): CB 17.187 17.187 18.297 -1.110 RESID 581 (A): H 7.944 7.944 7.670 0.274 RESID 582 (E): N 117.557 117.557 118.327 -0.770 RESID 582 (E): HA 3.866 3.866 4.101 -0.235 RESID 582 (E): C 177.659 177.659 178.601 -0.942 RESID 582 (E): CA 58.613 58.613 58.491 0.122 RESID 582 (E): CB 29.223 29.223 29.710 -0.487 RESID 582 (E): H 7.722 7.722 8.006 -0.284 RESID 583 (A): N 120.247 120.247 120.768 -0.521 RESID 583 (A): HA 4.330 4.330 4.350 -0.020 RESID 583 (A): C 176.311 176.311 177.893 -1.582 RESID 583 (A): CA 52.533 52.533 53.878 -1.345 RESID 583 (A): CB 19.414 19.414 20.324 -0.910 RESID 583 (A): H 7.486 7.486 7.682 -0.196 RESID 584 (V): N 120.230 120.230 118.963 1.267 RESID 584 (V): HA 4.422 4.422 4.539 -0.117 RESID 584 (V): CA 59.330 59.330 58.498 0.832 RESID 584 (V): CB 31.681 31.681 33.061 -1.380 RESID 584 (V): H 7.486 7.486 7.688 -0.202 RESID 585 (P): HA 4.235 4.235 4.876 -0.641 RESID 585 (P): C 178.000 178.000 178.582 -0.582 RESID 585 (P): CA 64.095 64.095 62.807 1.288 RESID 585 (P): CB 31.666 31.666 32.301 -0.635 RESID 586 (G): N 111.258 111.258 111.236 0.022 RESID 586 (G): C 174.077 174.077 174.529 -0.452 RESID 586 (G): CA 45.218 45.218 45.358 -0.141 RESID 586 (G): H 8.470 8.470 8.556 -0.086 RESID 587 (R): N 118.885 118.885 122.927 -4.042 RESID 587 (R): HA 4.888 4.888 4.250 0.638 RESID 587 (R): C 175.875 175.875 175.901 -0.026 RESID 587 (R): CA 52.327 52.327 55.436 -3.109 RESID 587 (R): CB 32.360 32.360 30.051 2.309 RESID 587 (R): H 7.588 7.588 7.698 -0.110 RESID 588 (T): N 111.905 111.905 114.578 -2.673 RESID 588 (T): HA 4.543 4.543 4.568 -0.025 RESID 588 (T): C 176.502 176.502 175.253 1.249 RESID 588 (T): CA 60.335 60.335 60.913 -0.578 RESID 588 (T): CB 72.376 72.376 70.201 2.175 RESID 588 (T): H 8.919 8.919 7.916 1.003 RESID 589 (K): N 122.529 122.529 122.493 0.036 RESID 589 (K): HA 3.936 3.936 4.157 -0.221 RESID 589 (K): C 177.945 177.945 178.602 -0.657 RESID 589 (K): CA 61.181 61.181 59.527 1.654 RESID 589 (K): CB 32.197 32.197 31.865 0.332 RESID 589 (K): H 9.076 9.076 8.645 0.431 RESID 590 (K): N 118.443 118.443 116.149 2.294 RESID 590 (K): HA 3.869 3.869 3.970 -0.101 RESID 590 (K): C 178.888 178.888 178.182 0.706 RESID 590 (K): CA 59.819 59.819 59.172 0.647 RESID 590 (K): CB 32.360 32.360 31.781 0.579 RESID 590 (K): H 8.199 8.199 8.298 -0.099 RESID 591 (D): N 120.281 120.281 121.044 -0.763 RESID 591 (D): HA 4.341 4.341 4.718 -0.377 RESID 591 (D): C 179.771 179.771 178.620 1.151 RESID 591 (D): CA 57.258 57.258 57.438 -0.180 RESID 591 (D): CB 41.758 41.758 40.746 1.012 RESID 591 (D): H 7.806 7.806 7.920 -0.114 RESID 592 (C): N 118.153 118.153 119.666 -1.513 RESID 592 (C): HA 4.316 4.316 4.425 -0.109 RESID 592 (C): C 175.773 175.773 176.606 -0.833 RESID 592 (C): CA 64.939 64.939 63.158 1.781 RESID 592 (C): CB 27.048 27.048 27.371 -0.323 RESID 592 (C): H 8.551 8.551 7.994 0.557 RESID 593 (M): N 119.107 119.107 119.280 -0.173 RESID 593 (M): HA 3.011 3.011 3.479 -0.468 RESID 593 (M): C 178.256 178.256 178.233 0.023 RESID 593 (M): CA 59.546 59.546 59.167 0.379 RESID 593 (M): CB 33.099 33.099 31.816 1.283 RESID 593 (M): H 8.226 8.226 8.219 0.007 RESID 594 (K): N 120.230 120.230 119.555 0.675 RESID 594 (K): HA 3.881 3.881 3.937 -0.056 RESID 594 (K): C 178.396 178.396 178.917 -0.521 RESID 594 (K): CA 59.355 59.355 59.604 -0.249 RESID 594 (K): CB 32.520 32.520 32.246 0.274 RESID 594 (K): H 7.947 7.947 8.057 -0.110 RESID 595 (R): N 119.498 119.498 118.912 0.586 RESID 595 (R): HA 3.863 3.863 3.974 -0.111 RESID 595 (R): C 177.728 177.728 178.385 -0.657 RESID 595 (R): CA 56.958 56.958 58.226 -1.268 RESID 595 (R): CB 29.432 29.432 29.302 0.130 RESID 595 (R): H 7.964 7.964 7.868 0.096 RESID 596 (Y): N 118.375 118.375 120.598 -2.223 RESID 596 (Y): HA 4.077 4.077 4.217 -0.140 RESID 596 (Y): C 176.072 176.072 177.314 -1.242 RESID 596 (Y): CA 61.219 61.219 60.650 0.569 RESID 596 (Y): CB 39.197 39.197 38.473 0.724 RESID 596 (Y): H 8.161 8.161 8.202 -0.041 RESID 597 (K): N 117.932 117.932 119.779 -1.847 RESID 597 (K): HA 3.583 3.583 3.760 -0.177 RESID 597 (K): C 178.941 178.941 178.591 0.350 RESID 597 (K): CA 59.542 59.542 59.267 0.275 RESID 597 (K): CB 32.002 32.002 31.881 0.121 RESID 597 (K): H 7.709 7.709 7.901 -0.192 RESID 598 (E): N 118.153 118.153 119.309 -1.156 RESID 598 (E): HA 3.867 3.867 3.997 -0.130 RESID 598 (E): C 179.389 179.389 179.150 0.239 RESID 598 (E): CA 58.974 58.974 59.066 -0.092 RESID 598 (E): CB 29.405 29.405 29.126 0.279 RESID 598 (E): H 7.709 7.709 7.870 -0.161 RESID 599 (L): N 121.286 121.286 119.935 1.351 RESID 599 (L): HA 3.983 3.983 3.993 -0.010 RESID 599 (L): C 179.658 179.658 179.134 0.524 RESID 599 (L): CA 57.775 57.775 57.887 -0.112 RESID 599 (L): CB 41.350 41.350 41.659 -0.309 RESID 599 (L): H 8.044 8.044 7.900 0.144 RESID 600 (V): N 119.583 119.583 118.678 0.905 RESID 600 (V): HA 3.486 3.486 3.440 0.046 RESID 600 (V): C 178.899 178.899 177.705 1.194 RESID 600 (V): CA 66.056 66.056 66.202 -0.146 RESID 600 (V): CB 31.570 31.570 31.488 0.082 RESID 600 (V): H 7.998 7.998 7.890 0.108 RESID 601 (E): N 119.073 119.073 119.575 -0.502 RESID 601 (E): HA 3.935 3.935 3.919 0.016 RESID 601 (E): C 178.931 178.931 179.229 -0.298 RESID 601 (E): CA 58.647 58.647 59.480 -0.833 RESID 601 (E): CB 29.037 29.037 29.304 -0.267 RESID 601 (E): H 7.795 7.795 7.840 -0.045 RESID 602 (M): N 119.771 119.771 117.998 1.773 RESID 602 (M): HA 4.153 4.153 4.141 0.011 RESID 602 (M): C 178.353 178.353 178.831 -0.478 RESID 602 (M): CA 58.484 58.484 59.398 -0.914 RESID 602 (M): CB 32.433 32.433 32.874 -0.441 RESID 602 (M): H 7.910 7.910 7.954 -0.044 RESID 603 (V): N 120.332 120.332 116.338 3.994 RESID 603 (V): HA 3.681 3.681 3.627 0.054 RESID 603 (V): C 178.203 178.203 177.499 0.704 RESID 603 (V): CA 65.588 65.588 66.420 -0.832 RESID 603 (V): CB 31.765 31.765 31.386 0.379 RESID 603 (V): H 7.792 7.792 8.055 -0.263 RESID 604 (K): N 121.047 121.047 119.266 1.781 RESID 604 (K): HA 3.971 3.971 4.180 -0.209 RESID 604 (K): CA 58.867 58.867 58.744 0.123 RESID 604 (K): CB 32.743 32.743 32.120 0.624 RESID 604 (K): H 7.855 7.855 7.797 0.058 RESID 605 (A): HA 4.167 4.167 4.105 0.062 RESID 605 (A): C 179.644 179.644 179.548 0.096 RESID 605 (A): CA 54.071 54.071 55.049 -0.978 RESID 605 (A): CB 18.386 18.386 18.161 0.225 RESID 606 (K): N 120.077 120.077 118.819 1.258 RESID 606 (K): HA 4.092 4.092 3.930 0.162 RESID 606 (K): C 178.218 178.218 178.702 -0.484 RESID 606 (K): CA 57.993 57.993 59.791 -1.798 RESID 606 (K): CB 32.333 32.333 32.323 0.010 RESID 606 (K): H 7.967 7.967 7.974 -0.007 RESID 607 (K): N 120.979 120.979 119.408 1.571 RESID 607 (K): HA 4.105 4.105 4.031 0.074 RESID 607 (K): C 177.864 177.864 178.712 -0.848 RESID 607 (K): CA 57.993 57.993 59.411 -1.418 RESID 607 (K): CB 32.496 32.496 32.419 0.077 RESID 607 (K): H 8.013 8.013 7.791 0.222 RESID 608 (A): N 122.801 122.801 121.530 1.271 RESID 608 (A): HA 4.160 4.160 4.018 0.142 RESID 608 (A): C 179.035 179.035 179.269 -0.234 RESID 608 (A): CA 53.744 53.744 55.037 -1.293 RESID 608 (A): CB 18.440 18.440 18.223 0.217 RESID 608 (A): H 8.034 8.034 7.756 0.278 RESID 609 (A): N 121.524 121.524 120.836 0.688 RESID 609 (A): HA 4.194 4.194 3.942 0.252 RESID 609 (A): C 179.062 179.062 179.573 -0.511 RESID 609 (A): CA 53.635 53.635 54.931 -1.296 RESID 609 (A): CB 18.495 18.495 18.072 0.423 RESID 609 (A): H 7.930 7.930 7.785 0.145 RESID 610 (Q): N 118.289 118.289 118.837 -0.548 RESID 610 (Q): HA 4.149 4.149 3.939 0.210 RESID 610 (Q): C 177.230 177.230 178.105 -0.875 RESID 610 (Q): CA 57.040 57.040 59.212 -2.172 RESID 610 (Q): CB 28.928 28.928 28.577 0.351 RESID 610 (Q): H 7.996 7.996 8.178 -0.182 RESID 611 (E): N 120.690 120.690 118.979 1.711 RESID 611 (E): HA 4.098 4.098 4.052 0.046 RESID 611 (E): C 177.237 177.237 179.233 -1.996 RESID 611 (E): CA 57.775 57.775 59.520 -1.745 RESID 611 (E): CB 29.854 29.854 29.556 0.298 RESID 611 (E): H 8.156 8.156 7.982 0.174 RESID 612 (Q): N 119.771 119.771 117.981 1.790 RESID 612 (Q): HA 4.186 4.186 4.203 -0.017 RESID 612 (Q): C 176.949 176.949 178.957 -2.008 RESID 612 (Q): CA 56.945 56.945 57.549 -0.604 RESID 612 (Q): CB 28.887 28.887 28.475 0.412 RESID 612 (Q): H 8.041 8.041 7.821 0.220 RESID 613 (V): N 120.724 120.724 121.835 -1.111 RESID 613 (V): HA 3.901 3.901 3.738 0.163 RESID 613 (V): C 177.118 177.118 177.859 -0.741 RESID 613 (V): CA 63.714 63.714 66.005 -2.291 RESID 613 (V): CB 32.151 32.151 31.203 0.948 RESID 613 (V): H 7.857 7.857 8.243 -0.386 RESID 614 (L): N 124.095 124.095 119.776 4.319 RESID 614 (L): HA 4.201 4.201 3.875 0.326 RESID 614 (L): C 177.918 177.918 179.229 -1.311 RESID 614 (L): CA 56.032 56.032 58.060 -2.028 RESID 614 (L): CB 42.085 42.085 41.109 0.975 RESID 614 (L): H 8.105 8.105 7.990 0.115 RESID 615 (N): N 118.783 118.783 117.894 0.889 RESID 615 (N): HA 4.548 4.548 4.476 0.072 RESID 615 (N): C 175.745 175.745 177.190 -1.445 RESID 615 (N): CA 54.125 54.125 56.103 -1.978 RESID 615 (N): CB 38.587 38.587 38.231 0.356 RESID 615 (N): H 8.282 8.282 8.356 -0.074 RESID 616 (A): N 123.857 123.857 121.418 2.439 RESID 616 (A): HA 4.223 4.223 4.101 0.122 RESID 616 (A): C 178.327 178.327 179.222 -0.895 RESID 616 (A): CA 53.280 53.280 54.511 -1.231 RESID 616 (A): CB 18.876 18.876 18.470 0.406 RESID 616 (A): H 8.098 8.098 7.781 0.317 RESID 617 (S): N 114.101 114.101 112.749 1.352 RESID 617 (S): HA 4.337 4.337 4.234 0.103 RESID 617 (S): C 178.463 178.463 176.265 2.198 RESID 617 (S): CA 58.865 58.865 61.038 -2.172 RESID 617 (S): CB 63.659 63.659 63.434 0.225 RESID 617 (S): H 8.098 8.098 7.878 0.220 RESID 618 (R): N 122.410 122.410 119.423 2.987 RESID 618 (R): HA 4.267 4.267 4.289 -0.022 RESID 618 (R): C 175.902 175.902 176.287 -0.385 RESID 618 (R): CA 56.195 56.195 56.516 -0.320 RESID 618 (R): CB 30.604 30.604 30.826 -0.222 RESID 618 (R): H 8.012 8.012 7.529 0.483 RESID 619 (A): N 124.555 124.555 123.007 1.548 RESID 619 (A): HA 4.228 4.228 4.276 -0.048 RESID 619 (A): C 177.455 177.455 176.552 0.903 RESID 619 (A): CA 52.491 52.491 51.776 0.715 RESID 619 (A): CB 19.203 19.203 19.817 -0.614 RESID 619 (A): H 8.039 8.039 7.495 0.544 RESID 620 (K): N 121.286 121.286 122.812 -1.526 RESID 620 (K): HA 4.233 4.233 4.380 -0.147 RESID 620 (K): C 175.548 175.548 176.381 -0.833 RESID 620 (K): CA 56.304 56.304 56.009 0.295 RESID 620 (K): CB 32.974 32.974 33.140 -0.166 RESID 620 (K): H 8.139 8.139 8.282 -0.143 N HA C CA CB H RESID 553 (P): ----- 0.166 0.026 1.285 -0.631 ----- RESID 554 (W): 3.268 -0.248 1.201 1.309 0.304 0.472 RESID 555 (T): -1.248 0.251 0.161 -1.670 1.391 0.757 RESID 556 (T): 0.613 -0.001 0.513 -0.894 -0.034 0.285 RESID 557 (E): 0.663 -0.144 0.602 0.868 0.504 -0.260 RESID 558 (E): -0.655 -0.124 -0.491 0.955 2.086 0.159 RESID 559 (Q): -0.335 -0.182 0.022 0.521 -0.514 0.076 RESID 560 (K): -1.047 -0.013 0.516 0.341 -0.287 0.395 RESID 561 (L): 0.025 0.084 1.396 0.536 0.132 -0.407 RESID 562 (L): 1.823 -0.098 -0.711 0.017 0.152 0.518 RESID 563 (E): -0.452 -0.027 0.589 0.881 0.557 0.448 RESID 564 (Q): -2.177 0.084 0.504 -0.602 -0.182 -0.032 RESID 565 (A): 3.180 0.280 -1.162 0.653 1.044 0.727 RESID 566 (L): -0.298 -0.145 -0.157 0.714 0.333 -0.035 RESID 567 (K): -2.581 -0.155 -0.192 -0.742 0.339 -0.428 RESID 568 (T): 3.582 -0.469 -1.136 0.724 0.158 0.404 RESID 569 (Y): -1.869 0.099 ----- -0.446 -0.163 0.288 RESID 570 (P): ----- 0.209 -0.419 0.428 0.917 ----- RESID 571 (V): 0.519 -0.220 ----- 0.850 0.061 0.049 RESID 572 (N): ----- -0.329 0.128 0.824 -1.518 ----- RESID 573 (T): 0.892 -0.407 ----- 0.986 1.775 0.157 RESID 574 (P): ----- -0.127 -0.063 -0.999 -0.263 ----- RESID 575 (E): 1.574 -0.445 -0.487 1.501 -1.281 0.618 RESID 576 (R): -6.078 -0.817 0.112 0.582 1.129 -0.354 RESID 577 (W): -2.866 -0.405 -0.446 1.256 -0.468 0.060 RESID 578 (K): 4.205 -0.000 -0.283 0.776 1.259 -0.624 RESID 579 (K): 0.202 -0.685 0.365 0.545 -2.311 -0.253 RESID 580 (I): -0.032 -0.487 -0.792 1.050 -0.190 0.430 RESID 581 (A): -3.585 -0.041 2.411 0.327 -1.110 0.274 RESID 582 (E): -0.770 -0.235 -0.942 0.122 -0.487 -0.284 RESID 583 (A): -0.521 -0.020 -1.582 -1.345 -0.910 -0.196 RESID 584 (V): 1.267 -0.117 ----- 0.832 -1.380 -0.202 RESID 585 (P): ----- -0.641 -0.582 1.288 -0.635 ----- RESID 586 (G): 0.022 ----- -0.452 -0.141 ----- -0.086 RESID 587 (R): -4.042 0.638 -0.026 -3.109 2.309 -0.110 RESID 588 (T): -2.673 -0.025 1.249 -0.578 2.175 1.003 RESID 589 (K): 0.036 -0.221 -0.657 1.654 0.332 0.431 RESID 590 (K): 2.294 -0.101 0.706 0.647 0.579 -0.099 RESID 591 (D): -0.763 -0.377 1.151 -0.180 1.012 -0.114 RESID 592 (C): -1.513 -0.109 -0.833 1.781 -0.323 0.557 RESID 593 (M): -0.173 -0.468 0.023 0.379 1.283 0.007 RESID 594 (K): 0.675 -0.056 -0.521 -0.249 0.274 -0.110 RESID 595 (R): 0.586 -0.111 -0.657 -1.268 0.130 0.096 RESID 596 (Y): -2.223 -0.140 -1.242 0.569 0.724 -0.041 RESID 597 (K): -1.847 -0.177 0.350 0.275 0.121 -0.192 RESID 598 (E): -1.156 -0.130 0.239 -0.092 0.279 -0.161 RESID 599 (L): 1.351 -0.010 0.524 -0.112 -0.309 0.144 RESID 600 (V): 0.905 0.046 1.194 -0.146 0.082 0.108 RESID 601 (E): -0.502 0.016 -0.298 -0.833 -0.267 -0.045 RESID 602 (M): 1.773 0.011 -0.478 -0.914 -0.441 -0.044 RESID 603 (V): 3.994 0.054 0.704 -0.832 0.379 -0.263 RESID 604 (K): 1.781 -0.209 ----- 0.123 0.624 0.058 RESID 605 (A): ----- 0.062 0.096 -0.978 0.225 ----- RESID 606 (K): 1.258 0.162 -0.484 -1.798 0.010 -0.007 RESID 607 (K): 1.571 0.074 -0.848 -1.418 0.077 0.222 RESID 608 (A): 1.271 0.142 -0.234 -1.293 0.217 0.278 RESID 609 (A): 0.688 0.252 -0.511 -1.296 0.423 0.145 RESID 610 (Q): -0.548 0.210 -0.875 -2.172 0.351 -0.182 RESID 611 (E): 1.711 0.046 -1.996 -1.745 0.298 0.174 RESID 612 (Q): 1.790 -0.017 -2.008 -0.604 0.412 0.220 RESID 613 (V): -1.111 0.163 -0.741 -2.291 0.948 -0.386 RESID 614 (L): 4.319 0.326 -1.311 -2.028 0.975 0.115 RESID 615 (N): 0.889 0.072 -1.445 -1.978 0.356 -0.074 RESID 616 (A): 2.439 0.122 -0.895 -1.231 0.406 0.317 RESID 617 (S): 1.352 0.103 2.198 -2.172 0.225 0.220 RESID 618 (R): 2.987 -0.022 -0.385 -0.320 -0.222 0.483 RESID 619 (A): 1.548 -0.048 0.903 0.715 -0.614 0.544 RESID 620 (K): -1.526 -0.147 -0.833 0.295 -0.166 -0.143 DATA CS_STAT_INFO N RMS: 2.031 ppm Count: 63 Average Difference: -0.230 +/- 2.034 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 70 Average Difference: 0.066 +/- 0.256 ppm DATA CS_STAT_INFO C RMS: 0.897 ppm Count: 63 Average Difference: 0.147 +/- 0.892 ppm DATA CS_STAT_INFO CA RMS: 1.113 ppm Count: 69 Average Difference: 0.144 +/- 1.111 ppm DATA CS_STAT_INFO CB RMS: 0.847 ppm Count: 68 Average Difference: -0.178 +/- 0.834 ppm DATA CS_STAT_INFO HN RMS: 0.334 ppm Count: 63 Average Difference: -0.100 +/- 0.322 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 552 (T): N 120.945 120.945 116.742 4.203 RESID 552 (T): HA 4.505 4.505 4.406 0.099 RESID 552 (T): CA 59.439 59.439 61.052 -1.613 RESID 552 (T): CB 69.599 69.599 69.221 0.378 RESID 552 (T): H 8.265 8.265 8.237 0.028 RESID 553 (P): HA 4.485 4.485 4.460 0.025 RESID 553 (P): C 176.938 176.938 176.747 0.191 RESID 553 (P): CA 63.114 63.114 62.401 0.713 RESID 553 (P): CB 32.184 32.184 32.686 -0.502 RESID 554 (W): N 124.095 124.095 120.085 4.010 RESID 554 (W): HA 4.341 4.341 4.676 -0.335 RESID 554 (W): C 178.191 178.191 177.245 0.946 RESID 554 (W): CA 58.484 58.484 57.779 0.705 RESID 554 (W): CB 28.356 28.356 29.123 -0.767 RESID 554 (W): H 8.989 8.989 8.541 0.448 RESID 555 (T): N 115.804 115.804 117.729 -1.925 RESID 555 (T): HA 4.653 4.653 4.532 0.121 RESID 555 (T): C 176.011 176.011 175.898 0.113 RESID 555 (T): CA 60.145 60.145 61.022 -0.877 RESID 555 (T): CB 71.749 71.749 70.481 1.268 RESID 555 (T): H 8.800 8.800 8.079 0.721 RESID 556 (T): N 116.791 116.791 116.643 0.148 RESID 556 (T): HA 3.934 3.934 4.092 -0.158 RESID 556 (T): C 176.992 176.992 176.387 0.605 RESID 556 (T): CA 66.329 66.329 66.431 -0.102 RESID 556 (T): CB 68.616 68.616 68.479 0.137 RESID 556 (T): H 8.866 8.866 8.633 0.233 RESID 557 (E): N 121.303 121.303 120.868 0.435 RESID 557 (E): HA 4.006 4.006 4.175 -0.169 RESID 557 (E): C 179.310 179.310 178.913 0.397 RESID 557 (E): CA 60.226 60.226 59.500 0.726 RESID 557 (E): CB 29.155 29.155 28.546 0.609 RESID 557 (E): H 8.538 8.538 8.735 -0.197 RESID 558 (E): N 119.737 119.737 119.640 0.097 RESID 558 (E): HA 3.915 3.915 4.222 -0.307 RESID 558 (E): C 178.844 178.844 179.571 -0.727 RESID 558 (E): CA 60.009 60.009 59.159 0.850 RESID 558 (E): CB 31.434 31.434 28.981 2.453 RESID 558 (E): H 7.831 7.831 7.809 0.022 RESID 559 (Q): N 119.328 119.328 118.420 0.908 RESID 559 (Q): HA 4.117 4.117 4.370 -0.253 RESID 559 (Q): C 178.155 178.155 178.447 -0.292 RESID 559 (Q): CA 59.355 59.355 58.487 0.868 RESID 559 (Q): CB 27.985 27.985 28.761 -0.776 RESID 559 (Q): H 8.608 8.608 8.407 0.201 RESID 560 (K): N 119.311 119.311 120.704 -1.393 RESID 560 (K): HA 4.105 4.105 4.224 -0.119 RESID 560 (K): C 179.880 179.880 179.153 0.727 RESID 560 (K): CA 59.737 59.737 59.223 0.514 RESID 560 (K): CB 32.061 32.061 32.079 -0.018 RESID 560 (K): H 8.000 8.000 8.021 -0.021 RESID 561 (L): N 120.026 120.026 120.451 -0.425 RESID 561 (L): HA 4.126 4.126 4.176 -0.050 RESID 561 (L): C 180.452 180.452 179.215 1.237 RESID 561 (L): CA 58.320 58.320 57.442 0.878 RESID 561 (L): CB 41.813 41.813 41.920 -0.108 RESID 561 (L): H 7.814 7.814 7.988 -0.174 RESID 562 (L): N 122.427 122.427 121.222 1.205 RESID 562 (L): HA 3.996 3.996 4.109 -0.113 RESID 562 (L): C 177.428 177.428 178.276 -0.848 RESID 562 (L): CA 58.429 58.429 58.495 -0.066 RESID 562 (L): CB 41.867 41.867 41.727 0.140 RESID 562 (L): H 8.374 8.374 8.201 0.173 RESID 563 (E): N 117.574 117.574 118.044 -0.470 RESID 563 (E): HA 3.839 3.839 3.903 -0.064 RESID 563 (E): C 179.907 179.907 179.201 0.706 RESID 563 (E): CA 60.145 60.145 59.694 0.451 RESID 563 (E): CB 29.405 29.405 29.279 0.126 RESID 563 (E): H 8.541 8.541 8.095 0.446 RESID 564 (Q): N 117.659 117.659 119.060 -1.401 RESID 564 (Q): HA 4.003 4.003 4.052 -0.049 RESID 564 (Q): C 178.490 178.490 178.108 0.382 RESID 564 (Q): CA 58.375 58.375 58.866 -0.491 RESID 564 (Q): CB 28.507 28.507 28.662 -0.155 RESID 564 (Q): H 8.098 8.098 7.921 0.177 RESID 565 (A): N 125.117 125.117 122.046 3.071 RESID 565 (A): HA 4.093 4.093 3.995 0.098 RESID 565 (A): C 178.681 178.681 180.058 -1.377 RESID 565 (A): CA 55.324 55.324 54.785 0.539 RESID 565 (A): CB 19.312 19.312 18.325 0.988 RESID 565 (A): H 8.270 8.270 7.747 0.523 RESID 566 (L): N 117.217 117.217 117.200 0.017 RESID 566 (L): HA 3.581 3.581 3.850 -0.269 RESID 566 (L): C 178.409 178.409 179.311 -0.902 RESID 566 (L): CA 57.557 57.557 57.337 0.221 RESID 566 (L): CB 42.044 42.044 41.559 0.485 RESID 566 (L): H 8.170 8.170 8.379 -0.209 RESID 567 (K): N 115.429 115.429 118.077 -2.648 RESID 567 (K): HA 3.928 3.928 4.221 -0.293 RESID 567 (K): C 177.809 177.809 178.049 -0.240 RESID 567 (K): CA 57.666 57.666 58.381 -0.715 RESID 567 (K): CB 32.714 32.714 32.620 0.094 RESID 567 (K): H 6.960 6.960 7.617 -0.657 RESID 568 (T): N 117.847 117.847 114.130 3.717 RESID 568 (T): HA 3.468 3.468 3.959 -0.491 RESID 568 (T): C 173.447 173.447 174.877 -1.430 RESID 568 (T): CA 65.620 65.620 64.772 0.848 RESID 568 (T): CB 69.080 69.080 69.032 0.048 RESID 568 (T): H 8.024 8.024 7.712 0.312 RESID 569 (Y): N 118.409 118.409 121.320 -2.911 RESID 569 (Y): HA 4.900 4.900 4.805 0.095 RESID 569 (Y): CA 53.800 53.800 54.738 -0.938 RESID 569 (Y): CB 37.265 37.265 38.182 -0.917 RESID 569 (Y): H 7.690 7.690 7.526 0.164 RESID 570 (P): HA 4.507 4.507 4.450 0.057 RESID 570 (P): C 177.728 177.728 177.997 -0.269 RESID 570 (P): CA 62.297 62.297 62.213 0.084 RESID 570 (P): CB 33.572 33.572 33.155 0.417 RESID 571 (V): N 120.230 120.230 121.742 -1.512 RESID 571 (V): HA 3.467 3.467 3.550 -0.083 RESID 571 (V): CA 65.214 65.214 64.237 0.977 RESID 571 (V): CB 32.035 32.035 32.245 -0.210 RESID 571 (V): H 8.601 8.601 8.405 0.196 RESID 572 (N): HA 4.477 4.477 4.599 -0.122 RESID 572 (N): C 175.194 175.194 175.631 -0.437 RESID 572 (N): CA 54.180 54.180 54.497 -0.317 RESID 572 (N): CB 36.964 36.964 38.289 -1.325 RESID 573 (T): N 119.345 119.345 117.714 1.631 RESID 573 (T): HA 4.255 4.255 4.438 -0.183 RESID 573 (T): CA 62.108 62.108 60.836 1.272 RESID 573 (T): CB 70.852 70.852 69.322 1.530 RESID 573 (T): H 7.721 7.721 7.446 0.275 RESID 574 (P): HA 4.286 4.286 4.358 -0.072 RESID 574 (P): C 176.938 176.938 176.903 0.035 RESID 574 (P): CA 63.387 63.387 64.536 -1.149 RESID 574 (P): CB 31.720 31.720 31.970 -0.250 RESID 575 (E): N 118.953 118.953 118.110 0.843 RESID 575 (E): HA 4.044 4.044 4.473 -0.429 RESID 575 (E): C 176.475 176.475 177.120 -0.645 RESID 575 (E): CA 56.958 56.958 55.338 1.620 RESID 575 (E): CB 27.321 27.321 28.332 -1.011 RESID 575 (E): H 9.066 9.066 8.439 0.627 RESID 576 (R): N 116.246 116.246 121.346 -5.100 RESID 576 (R): HA 2.953 2.953 3.879 -0.926 RESID 576 (R): C 177.319 177.319 177.269 0.050 RESID 576 (R): CA 60.962 60.962 60.099 0.863 RESID 576 (R): CB 31.107 31.107 30.037 1.070 RESID 576 (R): H 7.048 7.048 7.403 -0.355 RESID 577 (W): N 114.935 114.935 117.428 -2.493 RESID 577 (W): HA 4.066 4.066 4.467 -0.401 RESID 577 (W): C 177.782 177.782 178.034 -0.252 RESID 577 (W): CA 60.690 60.690 59.083 1.607 RESID 577 (W): CB 28.396 28.396 28.827 -0.431 RESID 577 (W): H 8.238 8.238 8.248 -0.010 RESID 578 (K): N 122.682 122.682 119.750 2.932 RESID 578 (K): HA 3.976 3.976 3.986 -0.010 RESID 578 (K): C 178.872 178.872 178.616 0.256 RESID 578 (K): CA 59.791 59.791 59.401 0.390 RESID 578 (K): CB 32.714 32.714 31.560 1.154 RESID 578 (K): H 7.686 7.686 8.220 -0.534 RESID 579 (K): N 118.732 118.732 119.084 -0.352 RESID 579 (K): HA 3.601 3.601 4.114 -0.513 RESID 579 (K): C 179.362 179.362 178.538 0.824 RESID 579 (K): CA 58.593 58.593 58.190 0.403 RESID 579 (K): CB 29.569 29.569 31.893 -2.324 RESID 579 (K): H 7.375 7.375 7.653 -0.278 RESID 580 (I): N 120.281 120.281 119.895 0.386 RESID 580 (I): HA 3.411 3.411 3.820 -0.409 RESID 580 (I): C 176.747 176.747 177.443 -0.696 RESID 580 (I): CA 65.892 65.892 64.523 1.369 RESID 580 (I): CB 37.617 37.617 37.760 -0.143 RESID 580 (I): H 8.206 8.206 7.311 0.895 RESID 581 (A): N 119.004 119.004 122.560 -3.556 RESID 581 (A): HA 4.209 4.209 4.058 0.151 RESID 581 (A): C 181.487 181.487 178.371 3.116 RESID 581 (A): CA 55.351 55.351 55.110 0.241 RESID 581 (A): CB 17.187 17.187 18.363 -1.176 RESID 581 (A): H 7.944 7.944 7.719 0.225 RESID 582 (E): N 117.557 117.557 117.678 -0.121 RESID 582 (E): HA 3.866 3.866 4.083 -0.217 RESID 582 (E): C 177.659 177.659 178.192 -0.533 RESID 582 (E): CA 58.613 58.613 58.403 0.210 RESID 582 (E): CB 29.223 29.223 29.509 -0.286 RESID 582 (E): H 7.722 7.722 7.666 0.056 RESID 583 (A): N 120.247 120.247 120.592 -0.345 RESID 583 (A): HA 4.330 4.330 4.279 0.051 RESID 583 (A): C 176.311 176.311 177.872 -1.561 RESID 583 (A): CA 52.533 52.533 53.700 -1.167 RESID 583 (A): CB 19.414 19.414 20.071 -0.657 RESID 583 (A): H 7.486 7.486 7.469 0.017 RESID 584 (V): N 120.230 120.230 119.166 1.064 RESID 584 (V): HA 4.422 4.422 4.577 -0.155 RESID 584 (V): CA 59.330 59.330 59.315 0.015 RESID 584 (V): CB 31.681 31.681 33.072 -1.391 RESID 584 (V): H 7.486 7.486 7.803 -0.317 RESID 585 (P): HA 4.235 4.235 4.726 -0.491 RESID 585 (P): C 178.000 178.000 178.227 -0.227 RESID 585 (P): CA 64.095 64.095 62.432 1.663 RESID 585 (P): CB 31.666 31.666 32.752 -1.085 RESID 586 (G): N 111.258 111.258 109.166 2.092 RESID 586 (G): C 174.077 174.077 174.385 -0.308 RESID 586 (G): CA 45.218 45.218 45.718 -0.500 RESID 586 (G): H 8.470 8.470 8.536 -0.066 RESID 587 (R): N 118.885 118.885 123.238 -4.353 RESID 587 (R): HA 4.888 4.888 4.547 0.341 RESID 587 (R): C 175.875 175.875 176.074 -0.199 RESID 587 (R): CA 52.327 52.327 53.499 -1.172 RESID 587 (R): CB 32.360 32.360 30.487 1.873 RESID 587 (R): H 7.588 7.588 7.677 -0.089 RESID 588 (T): N 111.905 111.905 115.997 -4.092 RESID 588 (T): HA 4.543 4.543 4.477 0.066 RESID 588 (T): C 176.502 176.502 175.599 0.903 RESID 588 (T): CA 60.335 60.335 60.983 -0.648 RESID 588 (T): CB 72.376 72.376 70.158 2.218 RESID 588 (T): H 8.919 8.919 8.297 0.622 RESID 589 (K): N 122.529 122.529 120.446 2.083 RESID 589 (K): HA 3.936 3.936 4.160 -0.224 RESID 589 (K): C 177.945 177.945 178.638 -0.693 RESID 589 (K): CA 61.181 61.181 59.274 1.907 RESID 589 (K): CB 32.197 32.197 31.675 0.521 RESID 589 (K): H 9.076 9.076 8.706 0.370 RESID 590 (K): N 118.443 118.443 117.162 1.281 RESID 590 (K): HA 3.869 3.869 3.973 -0.104 RESID 590 (K): C 178.888 178.888 177.965 0.923 RESID 590 (K): CA 59.819 59.819 59.357 0.462 RESID 590 (K): CB 32.360 32.360 31.736 0.624 RESID 590 (K): H 8.199 8.199 8.265 -0.066 RESID 591 (D): N 120.281 120.281 121.148 -0.867 RESID 591 (D): HA 4.341 4.341 4.641 -0.300 RESID 591 (D): C 179.771 179.771 178.601 1.170 RESID 591 (D): CA 57.258 57.258 58.388 -1.130 RESID 591 (D): CB 41.758 41.758 40.777 0.981 RESID 591 (D): H 7.806 7.806 7.875 -0.069 RESID 592 (C): N 118.153 118.153 118.941 -0.788 RESID 592 (C): HA 4.316 4.316 4.376 -0.060 RESID 592 (C): C 175.773 175.773 176.625 -0.852 RESID 592 (C): CA 64.939 64.939 63.408 1.531 RESID 592 (C): CB 27.048 27.048 27.433 -0.385 RESID 592 (C): H 8.551 8.551 8.094 0.457 RESID 593 (M): N 119.107 119.107 119.123 -0.016 RESID 593 (M): HA 3.011 3.011 3.691 -0.680 RESID 593 (M): C 178.256 178.256 177.932 0.324 RESID 593 (M): CA 59.546 59.546 58.906 0.640 RESID 593 (M): CB 33.099 33.099 32.015 1.084 RESID 593 (M): H 8.226 8.226 8.100 0.126 RESID 594 (K): N 120.230 120.230 120.591 -0.361 RESID 594 (K): HA 3.881 3.881 3.922 -0.041 RESID 594 (K): C 178.396 178.396 178.840 -0.444 RESID 594 (K): CA 59.355 59.355 59.924 -0.569 RESID 594 (K): CB 32.520 32.520 32.463 0.057 RESID 594 (K): H 7.947 7.947 8.041 -0.094 RESID 595 (R): N 119.498 119.498 118.483 1.015 RESID 595 (R): HA 3.863 3.863 4.180 -0.317 RESID 595 (R): C 177.728 177.728 178.478 -0.750 RESID 595 (R): CA 56.958 56.958 57.591 -0.633 RESID 595 (R): CB 29.432 29.432 29.008 0.424 RESID 595 (R): H 7.964 7.964 7.846 0.118 RESID 596 (Y): N 118.375 118.375 120.701 -2.326 RESID 596 (Y): HA 4.077 4.077 4.128 -0.051 RESID 596 (Y): C 176.072 176.072 177.198 -1.126 RESID 596 (Y): CA 61.219 61.219 61.190 0.029 RESID 596 (Y): CB 39.197 39.197 38.529 0.668 RESID 596 (Y): H 8.161 8.161 8.093 0.068 RESID 597 (K): N 117.932 117.932 119.704 -1.772 RESID 597 (K): HA 3.583 3.583 3.667 -0.084 RESID 597 (K): C 178.941 178.941 178.591 0.350 RESID 597 (K): CA 59.542 59.542 59.941 -0.399 RESID 597 (K): CB 32.002 32.002 32.190 -0.188 RESID 597 (K): H 7.709 7.709 7.953 -0.244 RESID 598 (E): N 118.153 118.153 119.213 -1.060 RESID 598 (E): HA 3.867 3.867 3.951 -0.084 RESID 598 (E): C 179.389 179.389 179.293 0.096 RESID 598 (E): CA 58.974 58.974 59.234 -0.260 RESID 598 (E): CB 29.405 29.405 29.397 0.008 RESID 598 (E): H 7.709 7.709 7.722 -0.013 RESID 599 (L): N 121.286 121.286 119.458 1.828 RESID 599 (L): HA 3.983 3.983 3.986 -0.003 RESID 599 (L): C 179.658 179.658 178.971 0.687 RESID 599 (L): CA 57.775 57.775 57.703 0.072 RESID 599 (L): CB 41.350 41.350 41.801 -0.451 RESID 599 (L): H 8.044 8.044 7.768 0.276 RESID 600 (V): N 119.583 119.583 118.742 0.841 RESID 600 (V): HA 3.486 3.486 3.489 -0.003 RESID 600 (V): C 178.899 178.899 178.335 0.564 RESID 600 (V): CA 66.056 66.056 66.398 -0.342 RESID 600 (V): CB 31.570 31.570 31.157 0.413 RESID 600 (V): H 7.998 7.998 7.639 0.359 RESID 601 (E): N 119.073 119.073 119.620 -0.547 RESID 601 (E): HA 3.935 3.935 4.076 -0.141 RESID 601 (E): C 178.931 178.931 179.135 -0.204 RESID 601 (E): CA 58.647 58.647 58.942 -0.295 RESID 601 (E): CB 29.037 29.037 29.090 -0.053 RESID 601 (E): H 7.795 7.795 8.238 -0.443 RESID 602 (M): N 119.771 119.771 117.973 1.798 RESID 602 (M): HA 4.153 4.153 4.221 -0.069 RESID 602 (M): C 178.353 178.353 178.635 -0.282 RESID 602 (M): CA 58.484 58.484 59.204 -0.720 RESID 602 (M): CB 32.433 32.433 32.933 -0.500 RESID 602 (M): H 7.910 7.910 7.714 0.196 RESID 603 (V): N 120.332 120.332 116.899 3.433 RESID 603 (V): HA 3.681 3.681 3.737 -0.056 RESID 603 (V): C 178.203 178.203 177.108 1.095 RESID 603 (V): CA 65.588 65.588 66.308 -0.720 RESID 603 (V): CB 31.765 31.765 31.030 0.734 RESID 603 (V): H 7.792 7.792 7.776 0.016 RESID 604 (K): N 121.047 121.047 120.108 0.939 RESID 604 (K): HA 3.971 3.971 4.106 -0.135 RESID 604 (K): CA 58.867 58.867 59.157 -0.290 RESID 604 (K): CB 32.743 32.743 31.777 0.966 RESID 604 (K): H 7.855 7.855 8.058 -0.203 RESID 605 (A): HA 4.167 4.167 4.053 0.114 RESID 605 (A): C 179.644 179.644 179.269 0.375 RESID 605 (A): CA 54.071 54.071 55.057 -0.986 RESID 605 (A): CB 18.386 18.386 18.011 0.375 RESID 606 (K): N 120.077 120.077 118.968 1.109 RESID 606 (K): HA 4.092 4.092 3.890 0.202 RESID 606 (K): C 178.218 178.218 178.714 -0.496 RESID 606 (K): CA 57.993 57.993 59.731 -1.738 RESID 606 (K): CB 32.333 32.333 32.255 0.078 RESID 606 (K): H 7.967 7.967 7.886 0.081 RESID 607 (K): N 120.979 120.979 118.710 2.269 RESID 607 (K): HA 4.105 4.105 3.976 0.129 RESID 607 (K): C 177.864 177.864 179.089 -1.225 RESID 607 (K): CA 57.993 57.993 59.151 -1.158 RESID 607 (K): CB 32.496 32.496 32.358 0.139 RESID 607 (K): H 8.013 8.013 7.870 0.143 RESID 608 (A): N 122.801 122.801 121.505 1.296 RESID 608 (A): HA 4.160 4.160 4.048 0.112 RESID 608 (A): C 179.035 179.035 179.581 -0.546 RESID 608 (A): CA 53.744 53.744 55.042 -1.298 RESID 608 (A): CB 18.440 18.440 18.074 0.366 RESID 608 (A): H 8.034 8.034 7.978 0.056 RESID 609 (A): N 121.524 121.524 120.307 1.217 RESID 609 (A): HA 4.194 4.194 3.985 0.209 RESID 609 (A): C 179.062 179.062 179.736 -0.674 RESID 609 (A): CA 53.635 53.635 54.928 -1.293 RESID 609 (A): CB 18.495 18.495 18.239 0.256 RESID 609 (A): H 7.930 7.930 7.582 0.348 RESID 610 (Q): N 118.289 118.289 118.030 0.259 RESID 610 (Q): HA 4.149 4.149 4.057 0.092 RESID 610 (Q): C 177.230 177.230 178.513 -1.283 RESID 610 (Q): CA 57.040 57.040 58.673 -1.633 RESID 610 (Q): CB 28.928 28.928 28.875 0.053 RESID 610 (Q): H 7.996 7.996 8.311 -0.315 RESID 611 (E): N 120.690 120.690 120.411 0.279 RESID 611 (E): HA 4.098 4.098 4.115 -0.017 RESID 611 (E): C 177.237 177.237 179.141 -1.904 RESID 611 (E): CA 57.775 57.775 59.001 -1.226 RESID 611 (E): CB 29.854 29.854 29.426 0.428 RESID 611 (E): H 8.156 8.156 8.066 0.090 RESID 612 (Q): N 119.771 119.771 119.463 0.308 RESID 612 (Q): HA 4.186 4.186 4.086 0.100 RESID 612 (Q): C 176.949 176.949 178.743 -1.794 RESID 612 (Q): CA 56.945 56.945 58.895 -1.950 RESID 612 (Q): CB 28.887 28.887 28.932 -0.045 RESID 612 (Q): H 8.041 8.041 7.667 0.374 RESID 613 (V): N 120.724 120.724 120.367 0.357 RESID 613 (V): HA 3.901 3.901 3.754 0.147 RESID 613 (V): C 177.118 177.118 177.787 -0.669 RESID 613 (V): CA 63.714 63.714 66.415 -2.701 RESID 613 (V): CB 32.151 32.151 31.317 0.834 RESID 613 (V): H 7.857 7.857 7.817 0.040 RESID 614 (L): N 124.095 124.095 120.945 3.150 RESID 614 (L): HA 4.201 4.201 4.045 0.156 RESID 614 (L): C 177.918 177.918 178.492 -0.574 RESID 614 (L): CA 56.032 56.032 57.764 -1.732 RESID 614 (L): CB 42.085 42.085 40.891 1.194 RESID 614 (L): H 8.105 8.105 7.916 0.189 RESID 615 (N): N 118.783 118.783 118.487 0.296 RESID 615 (N): HA 4.548 4.548 4.427 0.121 RESID 615 (N): C 175.745 175.745 177.652 -1.907 RESID 615 (N): CA 54.125 54.125 56.141 -2.016 RESID 615 (N): CB 38.587 38.587 38.182 0.405 RESID 615 (N): H 8.282 8.282 8.075 0.207 RESID 616 (A): N 123.857 123.857 121.941 1.916 RESID 616 (A): HA 4.223 4.223 4.170 0.053 RESID 616 (A): C 178.327 178.327 179.519 -1.192 RESID 616 (A): CA 53.280 53.280 54.492 -1.212 RESID 616 (A): CB 18.876 18.876 18.268 0.608 RESID 616 (A): H 8.098 8.098 7.567 0.531 RESID 617 (S): N 114.101 114.101 112.012 2.089 RESID 617 (S): HA 4.337 4.337 4.285 0.052 RESID 617 (S): C 178.463 178.463 176.088 2.375 RESID 617 (S): CA 58.865 58.865 60.371 -1.506 RESID 617 (S): CB 63.659 63.659 63.416 0.243 RESID 617 (S): H 8.098 8.098 7.706 0.392 RESID 618 (R): N 122.410 122.410 118.576 3.834 RESID 618 (R): HA 4.267 4.267 4.359 -0.092 RESID 618 (R): C 175.902 175.902 176.386 -0.484 RESID 618 (R): CA 56.195 56.195 55.161 1.034 RESID 618 (R): CB 30.604 30.604 30.416 0.188 RESID 618 (R): H 8.012 8.012 7.624 0.388 RESID 619 (A): N 124.555 124.555 123.543 1.012 RESID 619 (A): HA 4.228 4.228 4.212 0.017 RESID 619 (A): C 177.455 177.455 177.029 0.426 RESID 619 (A): CA 52.491 52.491 52.059 0.432 RESID 619 (A): CB 19.203 19.203 18.124 1.079 RESID 619 (A): H 8.039 8.039 7.400 0.639 RESID 620 (K): N 121.286 121.286 124.275 -2.989 RESID 620 (K): HA 4.233 4.233 4.213 0.020 RESID 620 (K): C 175.548 175.548 177.327 -1.779 RESID 620 (K): CA 56.304 56.304 55.787 0.517 RESID 620 (K): CB 32.974 32.974 32.793 0.181 RESID 620 (K): H 8.139 8.139 8.260 -0.121 N HA C CA CB H RESID 553 (P): ----- 0.025 0.191 0.713 -0.502 ----- RESID 554 (W): 4.010 -0.335 0.946 0.705 -0.767 0.448 RESID 555 (T): -1.925 0.121 0.113 -0.877 1.268 0.721 RESID 556 (T): 0.148 -0.158 0.605 -0.102 0.137 0.233 RESID 557 (E): 0.435 -0.169 0.397 0.726 0.609 -0.197 RESID 558 (E): 0.097 -0.307 -0.727 0.850 2.453 0.022 RESID 559 (Q): 0.908 -0.253 -0.292 0.868 -0.776 0.201 RESID 560 (K): -1.393 -0.119 0.727 0.514 -0.018 -0.021 RESID 561 (L): -0.425 -0.050 1.237 0.878 -0.108 -0.174 RESID 562 (L): 1.205 -0.113 -0.848 -0.066 0.140 0.173 RESID 563 (E): -0.470 -0.064 0.706 0.451 0.126 0.446 RESID 564 (Q): -1.401 -0.049 0.382 -0.491 -0.155 0.177 RESID 565 (A): 3.071 0.098 -1.377 0.539 0.988 0.523 RESID 566 (L): 0.017 -0.269 -0.902 0.221 0.485 -0.209 RESID 567 (K): -2.648 -0.293 -0.240 -0.715 0.094 -0.657 RESID 568 (T): 3.717 -0.491 -1.430 0.848 0.048 0.312 RESID 569 (Y): -2.911 0.095 ----- -0.938 -0.917 0.164 RESID 570 (P): ----- 0.057 -0.269 0.084 0.417 ----- RESID 571 (V): -1.512 -0.083 ----- 0.977 -0.210 0.196 RESID 572 (N): ----- -0.122 -0.437 -0.317 -1.325 ----- RESID 573 (T): 1.631 -0.183 ----- 1.272 1.530 0.275 RESID 574 (P): ----- -0.072 0.035 -1.149 -0.250 ----- RESID 575 (E): 0.843 -0.429 -0.645 1.620 -1.011 0.627 RESID 576 (R): -5.100 -0.926 0.050 0.863 1.070 -0.355 RESID 577 (W): -2.493 -0.401 -0.252 1.607 -0.431 -0.010 RESID 578 (K): 2.932 -0.010 0.256 0.390 1.154 -0.534 RESID 579 (K): -0.352 -0.513 0.824 0.403 -2.324 -0.278 RESID 580 (I): 0.386 -0.409 -0.696 1.369 -0.143 0.895 RESID 581 (A): -3.556 0.151 3.116 0.241 -1.176 0.225 RESID 582 (E): -0.121 -0.217 -0.533 0.210 -0.286 0.056 RESID 583 (A): -0.345 0.051 -1.561 -1.167 -0.657 0.017 RESID 584 (V): 1.064 -0.155 ----- 0.015 -1.391 -0.317 RESID 585 (P): ----- -0.491 -0.227 1.663 -1.085 ----- RESID 586 (G): 2.092 ----- -0.308 -0.500 ----- -0.066 RESID 587 (R): -4.353 0.341 -0.199 -1.172 1.873 -0.089 RESID 588 (T): -4.092 0.066 0.903 -0.648 2.218 0.622 RESID 589 (K): 2.083 -0.224 -0.693 1.907 0.521 0.370 RESID 590 (K): 1.281 -0.104 0.923 0.462 0.624 -0.066 RESID 591 (D): -0.867 -0.300 1.170 -1.130 0.981 -0.069 RESID 592 (C): -0.788 -0.060 -0.852 1.531 -0.385 0.457 RESID 593 (M): -0.016 -0.680 0.324 0.640 1.084 0.126 RESID 594 (K): -0.361 -0.041 -0.444 -0.569 0.057 -0.094 RESID 595 (R): 1.015 -0.317 -0.750 -0.633 0.424 0.118 RESID 596 (Y): -2.326 -0.051 -1.126 0.029 0.668 0.068 RESID 597 (K): -1.772 -0.084 0.350 -0.399 -0.188 -0.244 RESID 598 (E): -1.060 -0.084 0.096 -0.260 0.008 -0.013 RESID 599 (L): 1.828 -0.003 0.687 0.072 -0.451 0.276 RESID 600 (V): 0.841 -0.003 0.564 -0.342 0.413 0.359 RESID 601 (E): -0.547 -0.141 -0.204 -0.295 -0.053 -0.443 RESID 602 (M): 1.798 -0.069 -0.282 -0.720 -0.500 0.196 RESID 603 (V): 3.433 -0.056 1.095 -0.720 0.734 0.016 RESID 604 (K): 0.939 -0.135 ----- -0.290 0.966 -0.203 RESID 605 (A): ----- 0.114 0.375 -0.986 0.375 ----- RESID 606 (K): 1.109 0.202 -0.496 -1.738 0.078 0.081 RESID 607 (K): 2.269 0.129 -1.225 -1.158 0.139 0.143 RESID 608 (A): 1.296 0.112 -0.546 -1.298 0.366 0.056 RESID 609 (A): 1.217 0.209 -0.674 -1.293 0.256 0.348 RESID 610 (Q): 0.259 0.092 -1.283 -1.633 0.053 -0.315 RESID 611 (E): 0.279 -0.017 -1.904 -1.226 0.428 0.090 RESID 612 (Q): 0.308 0.100 -1.794 -1.950 -0.045 0.374 RESID 613 (V): 0.357 0.147 -0.669 -2.701 0.834 0.040 RESID 614 (L): 3.150 0.156 -0.574 -1.732 1.194 0.189 RESID 615 (N): 0.296 0.121 -1.907 -2.016 0.405 0.207 RESID 616 (A): 1.916 0.053 -1.192 -1.212 0.608 0.531 RESID 617 (S): 2.089 0.052 2.375 -1.506 0.243 0.392 RESID 618 (R): 3.834 -0.092 -0.484 1.034 0.188 0.388 RESID 619 (A): 1.012 0.017 0.426 0.432 1.079 0.639 RESID 620 (K): -2.989 0.020 -1.779 0.517 0.181 -0.121 DATA CS_STAT_INFO N RMS: 2.088 ppm Count: 63 Average Difference: -0.247 +/- 2.090 ppm DATA CS_STAT_INFO HA RMS: 0.248 ppm Count: 70 Average Difference: 0.084 +/- 0.235 ppm DATA CS_STAT_INFO C RMS: 0.974 ppm Count: 63 Average Difference: 0.174 +/- 0.966 ppm DATA CS_STAT_INFO CA RMS: 1.044 ppm Count: 69 Average Difference: 0.158 +/- 1.039 ppm DATA CS_STAT_INFO CB RMS: 0.848 ppm Count: 68 Average Difference: -0.187 +/- 0.833 ppm DATA CS_STAT_INFO HN RMS: 0.328 ppm Count: 63 Average Difference: -0.117 +/- 0.309 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 552 (T): N 120.945 120.945 120.703 0.242 RESID 552 (T): HA 4.505 4.505 4.562 -0.057 RESID 552 (T): CA 59.439 59.439 59.733 -0.294 RESID 552 (T): CB 69.599 69.599 69.532 0.067 RESID 552 (T): H 8.265 8.265 7.926 0.339 RESID 553 (P): HA 4.485 4.485 4.540 -0.055 RESID 553 (P): C 176.938 176.938 176.367 0.571 RESID 553 (P): CA 63.114 63.114 62.312 0.802 RESID 553 (P): CB 32.184 32.184 32.525 -0.341 RESID 554 (W): N 124.095 124.095 119.953 4.142 RESID 554 (W): HA 4.341 4.341 4.643 -0.302 RESID 554 (W): C 178.191 178.191 176.502 1.689 RESID 554 (W): CA 58.484 58.484 57.383 1.101 RESID 554 (W): CB 28.356 28.356 28.629 -0.273 RESID 554 (W): H 8.989 8.989 8.606 0.383 RESID 555 (T): N 115.804 115.804 116.411 -0.607 RESID 555 (T): HA 4.653 4.653 4.687 -0.034 RESID 555 (T): C 176.011 176.011 175.758 0.253 RESID 555 (T): CA 60.145 60.145 60.587 -0.442 RESID 555 (T): CB 71.749 71.749 70.705 1.044 RESID 555 (T): H 8.800 8.800 8.067 0.733 RESID 556 (T): N 116.791 116.791 116.538 0.253 RESID 556 (T): HA 3.934 3.934 3.887 0.047 RESID 556 (T): C 176.992 176.992 176.606 0.386 RESID 556 (T): CA 66.329 66.329 67.629 -1.300 RESID 556 (T): CB 68.616 68.616 68.567 0.049 RESID 556 (T): H 8.866 8.866 8.573 0.293 RESID 557 (E): N 121.303 121.303 119.504 1.799 RESID 557 (E): HA 4.006 4.006 4.152 -0.146 RESID 557 (E): C 179.310 179.310 178.984 0.326 RESID 557 (E): CA 60.226 60.226 59.378 0.848 RESID 557 (E): CB 29.155 29.155 28.603 0.552 RESID 557 (E): H 8.538 8.538 8.977 -0.439 RESID 558 (E): N 119.737 119.737 119.721 0.016 RESID 558 (E): HA 3.915 3.915 4.198 -0.283 RESID 558 (E): C 178.844 178.844 179.177 -0.333 RESID 558 (E): CA 60.009 60.009 58.349 1.660 RESID 558 (E): CB 31.434 31.434 29.192 2.242 RESID 558 (E): H 7.831 7.831 7.759 0.072 RESID 559 (Q): N 119.328 119.328 119.341 -0.013 RESID 559 (Q): HA 4.117 4.117 4.378 -0.261 RESID 559 (Q): C 178.155 178.155 178.520 -0.365 RESID 559 (Q): CA 59.355 59.355 58.942 0.413 RESID 559 (Q): CB 27.985 27.985 28.806 -0.821 RESID 559 (Q): H 8.608 8.608 8.503 0.105 RESID 560 (K): N 119.311 119.311 119.100 0.211 RESID 560 (K): HA 4.105 4.105 4.166 -0.061 RESID 560 (K): C 179.880 179.880 179.061 0.819 RESID 560 (K): CA 59.737 59.737 59.359 0.378 RESID 560 (K): CB 32.061 32.061 31.803 0.258 RESID 560 (K): H 8.000 8.000 8.029 -0.029 RESID 561 (L): N 120.026 120.026 120.278 -0.252 RESID 561 (L): HA 4.126 4.126 4.089 0.037 RESID 561 (L): C 180.452 180.452 179.536 0.916 RESID 561 (L): CA 58.320 58.320 57.441 0.879 RESID 561 (L): CB 41.813 41.813 41.538 0.275 RESID 561 (L): H 7.814 7.814 7.519 0.295 RESID 562 (L): N 122.427 122.427 120.212 2.215 RESID 562 (L): HA 3.996 3.996 4.132 -0.136 RESID 562 (L): C 177.428 177.428 178.320 -0.892 RESID 562 (L): CA 58.429 58.429 58.082 0.347 RESID 562 (L): CB 41.867 41.867 41.835 0.032 RESID 562 (L): H 8.374 8.374 7.731 0.643 RESID 563 (E): N 117.574 117.574 118.020 -0.446 RESID 563 (E): HA 3.839 3.839 3.926 -0.087 RESID 563 (E): C 179.907 179.907 179.182 0.725 RESID 563 (E): CA 60.145 60.145 59.582 0.563 RESID 563 (E): CB 29.405 29.405 29.565 -0.160 RESID 563 (E): H 8.541 8.541 8.447 0.094 RESID 564 (Q): N 117.659 117.659 117.785 -0.126 RESID 564 (Q): HA 4.003 4.003 4.095 -0.092 RESID 564 (Q): C 178.490 178.490 177.876 0.614 RESID 564 (Q): CA 58.375 58.375 58.276 0.099 RESID 564 (Q): CB 28.507 28.507 27.732 0.775 RESID 564 (Q): H 8.098 8.098 8.284 -0.186 RESID 565 (A): N 125.117 125.117 122.412 2.705 RESID 565 (A): HA 4.093 4.093 4.014 0.079 RESID 565 (A): C 178.681 178.681 179.682 -1.001 RESID 565 (A): CA 55.324 55.324 54.402 0.922 RESID 565 (A): CB 19.312 19.312 18.218 1.094 RESID 565 (A): H 8.270 8.270 7.541 0.729 RESID 566 (L): N 117.217 117.217 117.871 -0.654 RESID 566 (L): HA 3.581 3.581 3.823 -0.242 RESID 566 (L): C 178.409 178.409 179.271 -0.862 RESID 566 (L): CA 57.557 57.557 57.131 0.426 RESID 566 (L): CB 42.044 42.044 41.372 0.672 RESID 566 (L): H 8.170 8.170 8.138 0.032 RESID 567 (K): N 115.429 115.429 118.764 -3.335 RESID 567 (K): HA 3.928 3.928 4.209 -0.281 RESID 567 (K): C 177.809 177.809 178.188 -0.379 RESID 567 (K): CA 57.666 57.666 58.336 -0.670 RESID 567 (K): CB 32.714 32.714 31.973 0.741 RESID 567 (K): H 6.960 6.960 7.427 -0.467 RESID 568 (T): N 117.847 117.847 113.633 4.214 RESID 568 (T): HA 3.468 3.468 3.969 -0.501 RESID 568 (T): C 173.447 173.447 174.703 -1.256 RESID 568 (T): CA 65.620 65.620 64.555 1.065 RESID 568 (T): CB 69.080 69.080 69.138 -0.058 RESID 568 (T): H 8.024 8.024 7.620 0.404 RESID 569 (Y): N 118.409 118.409 121.209 -2.800 RESID 569 (Y): HA 4.900 4.900 4.819 0.081 RESID 569 (Y): CA 53.800 53.800 54.524 -0.724 RESID 569 (Y): CB 37.265 37.265 38.570 -1.305 RESID 569 (Y): H 7.690 7.690 7.557 0.133 RESID 570 (P): HA 4.507 4.507 4.580 -0.073 RESID 570 (P): C 177.728 177.728 177.965 -0.237 RESID 570 (P): CA 62.297 62.297 61.852 0.445 RESID 570 (P): CB 33.572 33.572 33.793 -0.221 RESID 571 (V): N 120.230 120.230 120.889 -0.659 RESID 571 (V): HA 3.467 3.467 3.580 -0.113 RESID 571 (V): CA 65.214 65.214 64.592 0.622 RESID 571 (V): CB 32.035 32.035 32.246 -0.211 RESID 571 (V): H 8.601 8.601 8.366 0.235 RESID 572 (N): HA 4.477 4.477 4.635 -0.158 RESID 572 (N): C 175.194 175.194 175.582 -0.388 RESID 572 (N): CA 54.180 54.180 54.344 -0.164 RESID 572 (N): CB 36.964 36.964 38.366 -1.402 RESID 573 (T): N 119.345 119.345 117.658 1.687 RESID 573 (T): HA 4.255 4.255 4.503 -0.248 RESID 573 (T): CA 62.108 62.108 60.720 1.388 RESID 573 (T): CB 70.852 70.852 69.334 1.518 RESID 573 (T): H 7.721 7.721 7.459 0.262 RESID 574 (P): HA 4.286 4.286 4.288 -0.002 RESID 574 (P): C 176.938 176.938 177.465 -0.527 RESID 574 (P): CA 63.387 63.387 64.744 -1.357 RESID 574 (P): CB 31.720 31.720 31.962 -0.242 RESID 575 (E): N 118.953 118.953 116.564 2.389 RESID 575 (E): HA 4.044 4.044 4.422 -0.378 RESID 575 (E): C 176.475 176.475 177.725 -1.250 RESID 575 (E): CA 56.958 56.958 55.926 1.032 RESID 575 (E): CB 27.321 27.321 28.369 -1.048 RESID 575 (E): H 9.066 9.066 8.794 0.272 RESID 576 (R): N 116.246 116.246 121.511 -5.265 RESID 576 (R): HA 2.953 2.953 3.903 -0.950 RESID 576 (R): C 177.319 177.319 177.453 -0.134 RESID 576 (R): CA 60.962 60.962 60.031 0.931 RESID 576 (R): CB 31.107 31.107 30.095 1.012 RESID 576 (R): H 7.048 7.048 7.420 -0.372 RESID 577 (W): N 114.935 114.935 117.536 -2.601 RESID 577 (W): HA 4.066 4.066 4.514 -0.448 RESID 577 (W): C 177.782 177.782 178.032 -0.250 RESID 577 (W): CA 60.690 60.690 59.153 1.537 RESID 577 (W): CB 28.396 28.396 28.918 -0.522 RESID 577 (W): H 8.238 8.238 8.349 -0.111 RESID 578 (K): N 122.682 122.682 119.831 2.851 RESID 578 (K): HA 3.976 3.976 4.011 -0.035 RESID 578 (K): C 178.872 178.872 178.716 0.156 RESID 578 (K): CA 59.791 59.791 59.461 0.330 RESID 578 (K): CB 32.714 32.714 31.641 1.073 RESID 578 (K): H 7.686 7.686 8.222 -0.536 RESID 579 (K): N 118.732 118.732 119.084 -0.352 RESID 579 (K): HA 3.601 3.601 4.232 -0.631 RESID 579 (K): C 179.362 179.362 178.661 0.701 RESID 579 (K): CA 58.593 58.593 58.194 0.399 RESID 579 (K): CB 29.569 29.569 31.905 -2.336 RESID 579 (K): H 7.375 7.375 7.734 -0.359 RESID 580 (I): N 120.281 120.281 120.175 0.106 RESID 580 (I): HA 3.411 3.411 3.858 -0.447 RESID 580 (I): C 176.747 176.747 177.536 -0.789 RESID 580 (I): CA 65.892 65.892 64.654 1.238 RESID 580 (I): CB 37.617 37.617 37.726 -0.109 RESID 580 (I): H 8.206 8.206 7.382 0.824 RESID 581 (A): N 119.004 119.004 122.697 -3.693 RESID 581 (A): HA 4.209 4.209 4.091 0.118 RESID 581 (A): C 181.487 181.487 178.803 2.684 RESID 581 (A): CA 55.351 55.351 55.164 0.187 RESID 581 (A): CB 17.187 17.187 18.348 -1.161 RESID 581 (A): H 7.944 7.944 7.827 0.117 RESID 582 (E): N 117.557 117.557 117.429 0.128 RESID 582 (E): HA 3.866 3.866 4.145 -0.279 RESID 582 (E): C 177.659 177.659 178.418 -0.759 RESID 582 (E): CA 58.613 58.613 58.226 0.387 RESID 582 (E): CB 29.223 29.223 29.713 -0.490 RESID 582 (E): H 7.722 7.722 7.875 -0.153 RESID 583 (A): N 120.247 120.247 120.948 -0.701 RESID 583 (A): HA 4.330 4.330 4.274 0.056 RESID 583 (A): C 176.311 176.311 177.834 -1.523 RESID 583 (A): CA 52.533 52.533 53.750 -1.217 RESID 583 (A): CB 19.414 19.414 20.324 -0.910 RESID 583 (A): H 7.486 7.486 7.625 -0.139 RESID 584 (V): N 120.230 120.230 118.877 1.353 RESID 584 (V): HA 4.422 4.422 4.581 -0.159 RESID 584 (V): CA 59.330 59.330 58.938 0.392 RESID 584 (V): CB 31.681 31.681 33.101 -1.420 RESID 584 (V): H 7.486 7.486 7.833 -0.347 RESID 585 (P): HA 4.235 4.235 4.599 -0.364 RESID 585 (P): C 178.000 178.000 178.472 -0.472 RESID 585 (P): CA 64.095 64.095 63.343 0.752 RESID 585 (P): CB 31.666 31.666 32.036 -0.370 RESID 586 (G): N 111.258 111.258 111.607 -0.349 RESID 586 (G): C 174.077 174.077 174.446 -0.369 RESID 586 (G): CA 45.218 45.218 45.341 -0.123 RESID 586 (G): H 8.470 8.470 8.574 -0.104 RESID 587 (R): N 118.885 118.885 122.622 -3.737 RESID 587 (R): HA 4.888 4.888 4.464 0.424 RESID 587 (R): C 175.875 175.875 176.465 -0.590 RESID 587 (R): CA 52.327 52.327 55.196 -2.869 RESID 587 (R): CB 32.360 32.360 30.626 1.734 RESID 587 (R): H 7.588 7.588 7.848 -0.260 RESID 588 (T): N 111.905 111.905 112.999 -1.094 RESID 588 (T): HA 4.543 4.543 4.698 -0.155 RESID 588 (T): C 176.502 176.502 175.331 1.171 RESID 588 (T): CA 60.335 60.335 59.936 0.399 RESID 588 (T): CB 72.376 72.376 71.122 1.254 RESID 588 (T): H 8.919 8.919 8.198 0.721 RESID 589 (K): N 122.529 122.529 121.867 0.662 RESID 589 (K): HA 3.936 3.936 4.155 -0.219 RESID 589 (K): C 177.945 177.945 178.519 -0.574 RESID 589 (K): CA 61.181 61.181 59.458 1.723 RESID 589 (K): CB 32.197 32.197 31.825 0.372 RESID 589 (K): H 9.076 9.076 8.765 0.311 RESID 590 (K): N 118.443 118.443 117.075 1.368 RESID 590 (K): HA 3.869 3.869 3.987 -0.118 RESID 590 (K): C 178.888 178.888 178.372 0.516 RESID 590 (K): CA 59.819 59.819 58.722 1.097 RESID 590 (K): CB 32.360 32.360 31.452 0.908 RESID 590 (K): H 8.199 8.199 8.240 -0.041 RESID 591 (D): N 120.281 120.281 120.826 -0.545 RESID 591 (D): HA 4.341 4.341 4.649 -0.308 RESID 591 (D): C 179.771 179.771 178.326 1.445 RESID 591 (D): CA 57.258 57.258 57.099 0.159 RESID 591 (D): CB 41.758 41.758 41.206 0.552 RESID 591 (D): H 7.806 7.806 7.899 -0.093 RESID 592 (C): N 118.153 118.153 119.602 -1.449 RESID 592 (C): HA 4.316 4.316 4.197 0.119 RESID 592 (C): C 175.773 175.773 176.523 -0.750 RESID 592 (C): CA 64.939 64.939 62.803 2.136 RESID 592 (C): CB 27.048 27.048 27.435 -0.387 RESID 592 (C): H 8.551 8.551 8.123 0.428 RESID 593 (M): N 119.107 119.107 119.594 -0.487 RESID 593 (M): HA 3.011 3.011 3.843 -0.832 RESID 593 (M): C 178.256 178.256 177.929 0.327 RESID 593 (M): CA 59.546 59.546 59.205 0.341 RESID 593 (M): CB 33.099 33.099 31.971 1.128 RESID 593 (M): H 8.226 8.226 8.170 0.056 RESID 594 (K): N 120.230 120.230 120.201 0.029 RESID 594 (K): HA 3.881 3.881 3.867 0.014 RESID 594 (K): C 178.396 178.396 178.673 -0.277 RESID 594 (K): CA 59.355 59.355 59.847 -0.492 RESID 594 (K): CB 32.520 32.520 32.362 0.158 RESID 594 (K): H 7.947 7.947 7.861 0.086 RESID 595 (R): N 119.498 119.498 118.967 0.531 RESID 595 (R): HA 3.863 3.863 4.155 -0.292 RESID 595 (R): C 177.728 177.728 178.567 -0.839 RESID 595 (R): CA 56.958 56.958 57.899 -0.941 RESID 595 (R): CB 29.432 29.432 28.977 0.455 RESID 595 (R): H 7.964 7.964 7.698 0.266 RESID 596 (Y): N 118.375 118.375 120.440 -2.065 RESID 596 (Y): HA 4.077 4.077 4.098 -0.021 RESID 596 (Y): C 176.072 176.072 177.159 -1.087 RESID 596 (Y): CA 61.219 61.219 61.098 0.121 RESID 596 (Y): CB 39.197 39.197 38.427 0.770 RESID 596 (Y): H 8.161 8.161 8.154 0.007 RESID 597 (K): N 117.932 117.932 119.869 -1.937 RESID 597 (K): HA 3.583 3.583 3.552 0.031 RESID 597 (K): C 178.941 178.941 178.450 0.491 RESID 597 (K): CA 59.542 59.542 59.851 -0.309 RESID 597 (K): CB 32.002 32.002 32.153 -0.151 RESID 597 (K): H 7.709 7.709 7.861 -0.152 RESID 598 (E): N 118.153 118.153 119.333 -1.180 RESID 598 (E): HA 3.867 3.867 3.932 -0.065 RESID 598 (E): C 179.389 179.389 179.260 0.129 RESID 598 (E): CA 58.974 58.974 59.294 -0.320 RESID 598 (E): CB 29.405 29.405 29.479 -0.074 RESID 598 (E): H 7.709 7.709 7.860 -0.151 RESID 599 (L): N 121.286 121.286 119.983 1.303 RESID 599 (L): HA 3.983 3.983 4.009 -0.026 RESID 599 (L): C 179.658 179.658 178.983 0.675 RESID 599 (L): CA 57.775 57.775 57.937 -0.162 RESID 599 (L): CB 41.350 41.350 41.725 -0.375 RESID 599 (L): H 8.044 8.044 8.205 -0.161 RESID 600 (V): N 119.583 119.583 118.561 1.022 RESID 600 (V): HA 3.486 3.486 3.665 -0.179 RESID 600 (V): C 178.899 178.899 178.021 0.878 RESID 600 (V): CA 66.056 66.056 65.777 0.279 RESID 600 (V): CB 31.570 31.570 31.192 0.378 RESID 600 (V): H 7.998 7.998 7.689 0.309 RESID 601 (E): N 119.073 119.073 120.082 -1.009 RESID 601 (E): HA 3.935 3.935 4.015 -0.080 RESID 601 (E): C 178.931 178.931 179.249 -0.318 RESID 601 (E): CA 58.647 58.647 59.164 -0.518 RESID 601 (E): CB 29.037 29.037 29.173 -0.136 RESID 601 (E): H 7.795 7.795 8.164 -0.369 RESID 602 (M): N 119.771 119.771 118.069 1.702 RESID 602 (M): HA 4.153 4.153 4.094 0.059 RESID 602 (M): C 178.353 178.353 178.789 -0.436 RESID 602 (M): CA 58.484 58.484 59.307 -0.823 RESID 602 (M): CB 32.433 32.433 32.678 -0.245 RESID 602 (M): H 7.910 7.910 8.026 -0.116 RESID 603 (V): N 120.332 120.332 116.918 3.414 RESID 603 (V): HA 3.681 3.681 3.693 -0.012 RESID 603 (V): C 178.203 178.203 177.433 0.770 RESID 603 (V): CA 65.588 65.588 66.405 -0.817 RESID 603 (V): CB 31.765 31.765 30.977 0.788 RESID 603 (V): H 7.792 7.792 7.686 0.106 RESID 604 (K): N 121.047 121.047 120.570 0.477 RESID 604 (K): HA 3.971 3.971 3.954 0.017 RESID 604 (K): CA 58.867 58.867 59.711 -0.844 RESID 604 (K): CB 32.743 32.743 32.097 0.646 RESID 604 (K): H 7.855 7.855 7.749 0.106 RESID 605 (A): HA 4.167 4.167 4.138 0.029 RESID 605 (A): C 179.644 179.644 179.438 0.206 RESID 605 (A): CA 54.071 54.071 54.959 -0.888 RESID 605 (A): CB 18.386 18.386 18.162 0.224 RESID 606 (K): N 120.077 120.077 119.177 0.900 RESID 606 (K): HA 4.092 4.092 4.027 0.065 RESID 606 (K): C 178.218 178.218 178.829 -0.611 RESID 606 (K): CA 57.993 57.993 59.441 -1.448 RESID 606 (K): CB 32.333 32.333 32.395 -0.062 RESID 606 (K): H 7.967 7.967 7.862 0.105 RESID 607 (K): N 120.979 120.979 118.914 2.065 RESID 607 (K): HA 4.105 4.105 4.059 0.046 RESID 607 (K): C 177.864 177.864 179.013 -1.149 RESID 607 (K): CA 57.993 57.993 59.461 -1.468 RESID 607 (K): CB 32.496 32.496 32.408 0.088 RESID 607 (K): H 8.013 8.013 7.963 0.050 RESID 608 (A): N 122.801 122.801 121.083 1.718 RESID 608 (A): HA 4.160 4.160 4.253 -0.093 RESID 608 (A): C 179.035 179.035 179.379 -0.344 RESID 608 (A): CA 53.744 53.744 54.670 -0.926 RESID 608 (A): CB 18.440 18.440 18.110 0.330 RESID 608 (A): H 8.034 8.034 8.131 -0.097 RESID 609 (A): N 121.524 121.524 120.900 0.624 RESID 609 (A): HA 4.194 4.194 4.020 0.174 RESID 609 (A): C 179.062 179.062 179.741 -0.679 RESID 609 (A): CA 53.635 53.635 54.898 -1.263 RESID 609 (A): CB 18.495 18.495 18.293 0.202 RESID 609 (A): H 7.930 7.930 7.861 0.069 RESID 610 (Q): N 118.289 118.289 117.793 0.496 RESID 610 (Q): HA 4.149 4.149 4.118 0.031 RESID 610 (Q): C 177.230 177.230 177.951 -0.721 RESID 610 (Q): CA 57.040 57.040 58.488 -1.448 RESID 610 (Q): CB 28.928 28.928 28.922 0.007 RESID 610 (Q): H 7.996 7.996 7.920 0.076 RESID 611 (E): N 120.690 120.690 120.730 -0.040 RESID 611 (E): HA 4.098 4.098 3.988 0.110 RESID 611 (E): C 177.237 177.237 178.854 -1.617 RESID 611 (E): CA 57.775 57.775 59.515 -1.740 RESID 611 (E): CB 29.854 29.854 29.322 0.532 RESID 611 (E): H 8.156 8.156 7.931 0.225 RESID 612 (Q): N 119.771 119.771 117.805 1.966 RESID 612 (Q): HA 4.186 4.186 4.095 0.091 RESID 612 (Q): C 176.949 176.949 178.477 -1.528 RESID 612 (Q): CA 56.945 56.945 58.681 -1.736 RESID 612 (Q): CB 28.887 28.887 28.369 0.518 RESID 612 (Q): H 8.041 8.041 8.032 0.009 RESID 613 (V): N 120.724 120.724 120.788 -0.064 RESID 613 (V): HA 3.901 3.901 3.707 0.194 RESID 613 (V): C 177.118 177.118 178.144 -1.026 RESID 613 (V): CA 63.714 63.714 65.358 -1.644 RESID 613 (V): CB 32.151 32.151 31.750 0.401 RESID 613 (V): H 7.857 7.857 7.414 0.443 RESID 614 (L): N 124.095 124.095 120.287 3.808 RESID 614 (L): HA 4.201 4.201 3.928 0.274 RESID 614 (L): C 177.918 177.918 178.353 -0.435 RESID 614 (L): CA 56.032 56.032 57.989 -1.957 RESID 614 (L): CB 42.085 42.085 41.574 0.511 RESID 614 (L): H 8.105 8.105 8.315 -0.210 RESID 615 (N): N 118.783 118.783 117.841 0.942 RESID 615 (N): HA 4.548 4.548 4.312 0.236 RESID 615 (N): C 175.745 175.745 176.998 -1.253 RESID 615 (N): CA 54.125 54.125 56.985 -2.860 RESID 615 (N): CB 38.587 38.587 38.602 -0.015 RESID 615 (N): H 8.282 8.282 8.210 0.072 RESID 616 (A): N 123.857 123.857 121.015 2.842 RESID 616 (A): HA 4.223 4.223 4.183 0.040 RESID 616 (A): C 178.327 178.327 179.999 -1.672 RESID 616 (A): CA 53.280 53.280 54.604 -1.324 RESID 616 (A): CB 18.876 18.876 18.337 0.538 RESID 616 (A): H 8.098 8.098 7.543 0.555 RESID 617 (S): N 114.101 114.101 113.059 1.042 RESID 617 (S): HA 4.337 4.337 4.289 0.048 RESID 617 (S): C 178.463 178.463 176.376 2.087 RESID 617 (S): CA 58.865 58.865 60.510 -1.645 RESID 617 (S): CB 63.659 63.659 63.333 0.326 RESID 617 (S): H 8.098 8.098 7.937 0.161 RESID 618 (R): N 122.410 122.410 120.573 1.837 RESID 618 (R): HA 4.267 4.267 4.352 -0.085 RESID 618 (R): C 175.902 175.902 176.023 -0.121 RESID 618 (R): CA 56.195 56.195 55.627 0.568 RESID 618 (R): CB 30.604 30.604 30.340 0.264 RESID 618 (R): H 8.012 8.012 7.953 0.059 RESID 619 (A): N 124.555 124.555 119.747 4.808 RESID 619 (A): HA 4.228 4.228 4.031 0.197 RESID 619 (A): C 177.455 177.455 176.590 0.865 RESID 619 (A): CA 52.491 52.491 53.036 -0.545 RESID 619 (A): CB 19.203 19.203 17.307 1.896 RESID 619 (A): H 8.039 8.039 7.512 0.527 RESID 620 (K): N 121.286 121.286 119.894 1.392 RESID 620 (K): HA 4.233 4.233 4.526 -0.293 RESID 620 (K): C 175.548 175.548 175.289 0.259 RESID 620 (K): CA 56.304 56.304 55.221 1.083 RESID 620 (K): CB 32.974 32.974 34.884 -1.910 RESID 620 (K): H 8.139 8.139 7.641 0.498 N HA C CA CB H RESID 553 (P): ----- -0.055 0.571 0.802 -0.341 ----- RESID 554 (W): 4.142 -0.302 1.689 1.101 -0.273 0.383 RESID 555 (T): -0.607 -0.034 0.253 -0.442 1.044 0.733 RESID 556 (T): 0.253 0.047 0.386 -1.300 0.049 0.293 RESID 557 (E): 1.799 -0.146 0.326 0.848 0.552 -0.439 RESID 558 (E): 0.016 -0.283 -0.333 1.660 2.242 0.072 RESID 559 (Q): -0.013 -0.261 -0.365 0.413 -0.821 0.105 RESID 560 (K): 0.211 -0.061 0.819 0.378 0.258 -0.029 RESID 561 (L): -0.252 0.037 0.916 0.879 0.275 0.295 RESID 562 (L): 2.215 -0.136 -0.892 0.347 0.032 0.643 RESID 563 (E): -0.446 -0.087 0.725 0.563 -0.160 0.094 RESID 564 (Q): -0.126 -0.092 0.614 0.099 0.775 -0.186 RESID 565 (A): 2.705 0.079 -1.001 0.922 1.094 0.729 RESID 566 (L): -0.654 -0.242 -0.862 0.426 0.672 0.032 RESID 567 (K): -3.335 -0.281 -0.379 -0.670 0.741 -0.467 RESID 568 (T): 4.214 -0.501 -1.256 1.065 -0.058 0.404 RESID 569 (Y): -2.800 0.081 ----- -0.724 -1.305 0.133 RESID 570 (P): ----- -0.073 -0.237 0.445 -0.221 ----- RESID 571 (V): -0.659 -0.113 ----- 0.622 -0.211 0.235 RESID 572 (N): ----- -0.158 -0.388 -0.164 -1.402 ----- RESID 573 (T): 1.687 -0.248 ----- 1.388 1.518 0.262 RESID 574 (P): ----- -0.002 -0.527 -1.357 -0.242 ----- RESID 575 (E): 2.389 -0.378 -1.250 1.032 -1.048 0.272 RESID 576 (R): -5.265 -0.950 -0.134 0.931 1.012 -0.372 RESID 577 (W): -2.601 -0.448 -0.250 1.537 -0.522 -0.111 RESID 578 (K): 2.851 -0.035 0.156 0.330 1.073 -0.536 RESID 579 (K): -0.352 -0.631 0.701 0.399 -2.336 -0.359 RESID 580 (I): 0.106 -0.447 -0.789 1.238 -0.109 0.824 RESID 581 (A): -3.693 0.118 2.684 0.187 -1.161 0.117 RESID 582 (E): 0.128 -0.279 -0.759 0.387 -0.490 -0.153 RESID 583 (A): -0.701 0.056 -1.523 -1.217 -0.910 -0.139 RESID 584 (V): 1.353 -0.159 ----- 0.392 -1.420 -0.347 RESID 585 (P): ----- -0.364 -0.472 0.752 -0.370 ----- RESID 586 (G): -0.349 ----- -0.369 -0.123 ----- -0.104 RESID 587 (R): -3.737 0.424 -0.590 -2.869 1.734 -0.260 RESID 588 (T): -1.094 -0.155 1.171 0.399 1.254 0.721 RESID 589 (K): 0.662 -0.219 -0.574 1.723 0.372 0.311 RESID 590 (K): 1.368 -0.118 0.516 1.097 0.908 -0.041 RESID 591 (D): -0.545 -0.308 1.445 0.159 0.552 -0.093 RESID 592 (C): -1.449 0.119 -0.750 2.136 -0.387 0.428 RESID 593 (M): -0.487 -0.832 0.327 0.341 1.128 0.056 RESID 594 (K): 0.029 0.014 -0.277 -0.492 0.158 0.086 RESID 595 (R): 0.531 -0.292 -0.839 -0.941 0.455 0.266 RESID 596 (Y): -2.065 -0.021 -1.087 0.121 0.770 0.007 RESID 597 (K): -1.937 0.031 0.491 -0.309 -0.151 -0.152 RESID 598 (E): -1.180 -0.065 0.129 -0.320 -0.074 -0.151 RESID 599 (L): 1.303 -0.026 0.675 -0.162 -0.375 -0.161 RESID 600 (V): 1.022 -0.179 0.878 0.279 0.378 0.309 RESID 601 (E): -1.009 -0.080 -0.318 -0.518 -0.136 -0.369 RESID 602 (M): 1.702 0.059 -0.436 -0.823 -0.245 -0.116 RESID 603 (V): 3.414 -0.012 0.770 -0.817 0.788 0.106 RESID 604 (K): 0.477 0.017 ----- -0.844 0.646 0.106 RESID 605 (A): ----- 0.029 0.206 -0.888 0.224 ----- RESID 606 (K): 0.900 0.065 -0.611 -1.448 -0.062 0.105 RESID 607 (K): 2.065 0.046 -1.149 -1.468 0.088 0.050 RESID 608 (A): 1.718 -0.093 -0.344 -0.926 0.330 -0.097 RESID 609 (A): 0.624 0.174 -0.679 -1.263 0.202 0.069 RESID 610 (Q): 0.496 0.031 -0.721 -1.448 0.007 0.076 RESID 611 (E): -0.040 0.110 -1.617 -1.740 0.532 0.225 RESID 612 (Q): 1.966 0.091 -1.528 -1.736 0.518 0.009 RESID 613 (V): -0.064 0.194 -1.026 -1.644 0.401 0.443 RESID 614 (L): 3.808 0.274 -0.435 -1.957 0.511 -0.210 RESID 615 (N): 0.942 0.236 -1.253 -2.860 -0.015 0.072 RESID 616 (A): 2.842 0.040 -1.672 -1.324 0.538 0.555 RESID 617 (S): 1.042 0.048 2.087 -1.645 0.326 0.161 RESID 618 (R): 1.837 -0.085 -0.121 0.568 0.264 0.059 RESID 619 (A): 4.808 0.197 0.865 -0.545 1.896 0.527 RESID 620 (K): 1.392 -0.293 0.259 1.083 -1.910 0.498 DATA CS_STAT_INFO N RMS: 2.001 ppm Count: 63 Average Difference: -0.378 +/- 1.981 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 70 Average Difference: 0.093 +/- 0.246 ppm DATA CS_STAT_INFO C RMS: 0.910 ppm Count: 63 Average Difference: 0.129 +/- 0.908 ppm DATA CS_STAT_INFO CA RMS: 1.093 ppm Count: 69 Average Difference: 0.119 +/- 1.095 ppm DATA CS_STAT_INFO CB RMS: 0.844 ppm Count: 68 Average Difference: -0.142 +/- 0.838 ppm DATA CS_STAT_INFO HN RMS: 0.326 ppm Count: 63 Average Difference: -0.100 +/- 0.313 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 552 (T): N 120.945 120.945 119.627 1.318 RESID 552 (T): HA 4.505 4.505 4.719 -0.214 RESID 552 (T): CA 59.439 59.439 59.110 0.329 RESID 552 (T): CB 69.599 69.599 70.043 -0.444 RESID 552 (T): H 8.265 8.265 7.666 0.599 RESID 553 (P): HA 4.485 4.485 4.469 0.016 RESID 553 (P): C 176.938 176.938 176.457 0.481 RESID 553 (P): CA 63.114 63.114 62.558 0.556 RESID 553 (P): CB 32.184 32.184 32.284 -0.100 RESID 554 (W): N 124.095 124.095 120.594 3.501 RESID 554 (W): HA 4.341 4.341 4.687 -0.346 RESID 554 (W): C 178.191 178.191 177.431 0.760 RESID 554 (W): CA 58.484 58.484 57.394 1.090 RESID 554 (W): CB 28.356 28.356 29.128 -0.771 RESID 554 (W): H 8.989 8.989 8.508 0.481 RESID 555 (T): N 115.804 115.804 116.999 -1.195 RESID 555 (T): HA 4.653 4.653 4.600 0.053 RESID 555 (T): C 176.011 176.011 176.167 -0.156 RESID 555 (T): CA 60.145 60.145 61.090 -0.945 RESID 555 (T): CB 71.749 71.749 70.450 1.299 RESID 555 (T): H 8.800 8.800 8.690 0.110 RESID 556 (T): N 116.791 116.791 116.832 -0.041 RESID 556 (T): HA 3.934 3.934 3.943 -0.009 RESID 556 (T): C 176.992 176.992 176.611 0.381 RESID 556 (T): CA 66.329 66.329 67.969 -1.640 RESID 556 (T): CB 68.616 68.616 68.516 0.100 RESID 556 (T): H 8.866 8.866 8.597 0.269 RESID 557 (E): N 121.303 121.303 119.859 1.444 RESID 557 (E): HA 4.006 4.006 4.056 -0.050 RESID 557 (E): C 179.310 179.310 178.871 0.439 RESID 557 (E): CA 60.226 60.226 59.340 0.886 RESID 557 (E): CB 29.155 29.155 28.928 0.227 RESID 557 (E): H 8.538 8.538 8.954 -0.416 RESID 558 (E): N 119.737 119.737 119.718 0.019 RESID 558 (E): HA 3.915 3.915 4.146 -0.231 RESID 558 (E): C 178.844 178.844 179.208 -0.364 RESID 558 (E): CA 60.009 60.009 58.786 1.223 RESID 558 (E): CB 31.434 31.434 29.544 1.890 RESID 558 (E): H 7.831 7.831 7.744 0.087 RESID 559 (Q): N 119.328 119.328 119.339 -0.011 RESID 559 (Q): HA 4.117 4.117 4.309 -0.192 RESID 559 (Q): C 178.155 178.155 178.514 -0.359 RESID 559 (Q): CA 59.355 59.355 59.013 0.342 RESID 559 (Q): CB 27.985 27.985 28.750 -0.765 RESID 559 (Q): H 8.608 8.608 8.380 0.228 RESID 560 (K): N 119.311 119.311 119.381 -0.070 RESID 560 (K): HA 4.105 4.105 4.152 -0.047 RESID 560 (K): C 179.880 179.880 179.320 0.560 RESID 560 (K): CA 59.737 59.737 59.358 0.380 RESID 560 (K): CB 32.061 32.061 31.827 0.234 RESID 560 (K): H 8.000 8.000 8.070 -0.071 RESID 561 (L): N 120.026 120.026 120.041 -0.015 RESID 561 (L): HA 4.126 4.126 4.098 0.028 RESID 561 (L): C 180.452 180.452 179.391 1.061 RESID 561 (L): CA 58.320 58.320 57.385 0.935 RESID 561 (L): CB 41.813 41.813 41.815 -0.001 RESID 561 (L): H 7.814 7.814 7.555 0.259 RESID 562 (L): N 122.427 122.427 121.062 1.365 RESID 562 (L): HA 3.996 3.996 4.144 -0.148 RESID 562 (L): C 177.428 177.428 178.470 -1.042 RESID 562 (L): CA 58.429 58.429 58.386 0.043 RESID 562 (L): CB 41.867 41.867 41.973 -0.106 RESID 562 (L): H 8.374 8.374 7.963 0.411 RESID 563 (E): N 117.574 117.574 117.892 -0.318 RESID 563 (E): HA 3.839 3.839 3.932 -0.093 RESID 563 (E): C 179.907 179.907 179.145 0.762 RESID 563 (E): CA 60.145 60.145 59.578 0.567 RESID 563 (E): CB 29.405 29.405 29.501 -0.096 RESID 563 (E): H 8.541 8.541 8.400 0.141 RESID 564 (Q): N 117.659 117.659 117.744 -0.085 RESID 564 (Q): HA 4.003 4.003 4.072 -0.069 RESID 564 (Q): C 178.490 178.490 178.029 0.461 RESID 564 (Q): CA 58.375 58.375 58.505 -0.130 RESID 564 (Q): CB 28.507 28.507 28.330 0.177 RESID 564 (Q): H 8.098 8.098 8.198 -0.100 RESID 565 (A): N 125.117 125.117 122.591 2.526 RESID 565 (A): HA 4.093 4.093 3.962 0.131 RESID 565 (A): C 178.681 178.681 179.540 -0.859 RESID 565 (A): CA 55.324 55.324 54.383 0.941 RESID 565 (A): CB 19.312 19.312 18.354 0.958 RESID 565 (A): H 8.270 8.270 7.540 0.730 RESID 566 (L): N 117.217 117.217 118.852 -1.635 RESID 566 (L): HA 3.581 3.581 3.834 -0.253 RESID 566 (L): C 178.409 178.409 179.456 -1.047 RESID 566 (L): CA 57.557 57.557 57.300 0.257 RESID 566 (L): CB 42.044 42.044 41.493 0.551 RESID 566 (L): H 8.170 8.170 8.007 0.163 RESID 567 (K): N 115.429 115.429 118.772 -3.343 RESID 567 (K): HA 3.928 3.928 4.122 -0.194 RESID 567 (K): C 177.809 177.809 178.182 -0.373 RESID 567 (K): CA 57.666 57.666 58.883 -1.217 RESID 567 (K): CB 32.714 32.714 32.398 0.316 RESID 567 (K): H 6.960 6.960 7.671 -0.711 RESID 568 (T): N 117.847 117.847 113.851 3.996 RESID 568 (T): HA 3.468 3.468 3.949 -0.481 RESID 568 (T): C 173.447 173.447 174.982 -1.535 RESID 568 (T): CA 65.620 65.620 64.672 0.948 RESID 568 (T): CB 69.080 69.080 69.173 -0.093 RESID 568 (T): H 8.024 8.024 7.547 0.477 RESID 569 (Y): N 118.409 118.409 120.676 -2.267 RESID 569 (Y): HA 4.900 4.900 4.847 0.053 RESID 569 (Y): CA 53.800 53.800 54.536 -0.736 RESID 569 (Y): CB 37.265 37.265 37.077 0.188 RESID 569 (Y): H 7.690 7.690 7.424 0.266 RESID 570 (P): HA 4.507 4.507 4.361 0.146 RESID 570 (P): C 177.728 177.728 178.323 -0.595 RESID 570 (P): CA 62.297 62.297 62.256 0.041 RESID 570 (P): CB 33.572 33.572 32.710 0.862 RESID 571 (V): N 120.230 120.230 119.680 0.550 RESID 571 (V): HA 3.467 3.467 3.649 -0.182 RESID 571 (V): CA 65.214 65.214 64.346 0.868 RESID 571 (V): CB 32.035 32.035 31.990 0.045 RESID 571 (V): H 8.601 8.601 8.500 0.101 RESID 572 (N): HA 4.477 4.477 4.727 -0.250 RESID 572 (N): C 175.194 175.194 174.882 0.312 RESID 572 (N): CA 54.180 54.180 53.979 0.201 RESID 572 (N): CB 36.964 36.964 38.457 -1.493 RESID 573 (T): N 119.345 119.345 117.144 2.201 RESID 573 (T): HA 4.255 4.255 4.658 -0.403 RESID 573 (T): CA 62.108 62.108 60.775 1.333 RESID 573 (T): CB 70.852 70.852 69.071 1.781 RESID 573 (T): H 7.721 7.721 7.407 0.314 RESID 574 (P): HA 4.286 4.286 4.354 -0.068 RESID 574 (P): C 176.938 176.938 176.988 -0.050 RESID 574 (P): CA 63.387 63.387 64.230 -0.843 RESID 574 (P): CB 31.720 31.720 32.104 -0.384 RESID 575 (E): N 118.953 118.953 116.230 2.723 RESID 575 (E): HA 4.044 4.044 4.557 -0.513 RESID 575 (E): C 176.475 176.475 176.616 -0.141 RESID 575 (E): CA 56.958 56.958 55.163 1.795 RESID 575 (E): CB 27.321 27.321 27.757 -0.436 RESID 575 (E): H 9.066 9.066 8.593 0.473 RESID 576 (R): N 116.246 116.246 121.858 -5.612 RESID 576 (R): HA 2.953 2.953 3.733 -0.780 RESID 576 (R): C 177.319 177.319 177.100 0.219 RESID 576 (R): CA 60.962 60.962 60.742 0.220 RESID 576 (R): CB 31.107 31.107 30.173 0.934 RESID 576 (R): H 7.048 7.048 7.407 -0.359 RESID 577 (W): N 114.935 114.935 116.319 -1.384 RESID 577 (W): HA 4.066 4.066 4.502 -0.436 RESID 577 (W): C 177.782 177.782 177.700 0.082 RESID 577 (W): CA 60.690 60.690 59.278 1.412 RESID 577 (W): CB 28.396 28.396 28.865 -0.469 RESID 577 (W): H 8.238 8.238 8.050 0.188 RESID 578 (K): N 122.682 122.682 119.472 3.210 RESID 578 (K): HA 3.976 3.976 4.089 -0.113 RESID 578 (K): C 178.872 178.872 178.748 0.124 RESID 578 (K): CA 59.791 59.791 59.372 0.419 RESID 578 (K): CB 32.714 32.714 31.488 1.226 RESID 578 (K): H 7.686 7.686 8.096 -0.410 RESID 579 (K): N 118.732 118.732 119.635 -0.903 RESID 579 (K): HA 3.601 3.601 4.250 -0.649 RESID 579 (K): C 179.362 179.362 178.947 0.415 RESID 579 (K): CA 58.593 58.593 58.432 0.161 RESID 579 (K): CB 29.569 29.569 31.912 -2.343 RESID 579 (K): H 7.375 7.375 7.593 -0.218 RESID 580 (I): N 120.281 120.281 119.920 0.361 RESID 580 (I): HA 3.411 3.411 3.900 -0.489 RESID 580 (I): C 176.747 176.747 177.530 -0.783 RESID 580 (I): CA 65.892 65.892 64.656 1.236 RESID 580 (I): CB 37.617 37.617 37.831 -0.214 RESID 580 (I): H 8.206 8.206 7.890 0.316 RESID 581 (A): N 119.004 119.004 122.888 -3.884 RESID 581 (A): HA 4.209 4.209 4.109 0.100 RESID 581 (A): C 181.487 181.487 178.891 2.596 RESID 581 (A): CA 55.351 55.351 55.102 0.249 RESID 581 (A): CB 17.187 17.187 18.328 -1.141 RESID 581 (A): H 7.944 7.944 7.822 0.122 RESID 582 (E): N 117.557 117.557 117.667 -0.110 RESID 582 (E): HA 3.866 3.866 4.116 -0.250 RESID 582 (E): C 177.659 177.659 178.501 -0.842 RESID 582 (E): CA 58.613 58.613 58.319 0.294 RESID 582 (E): CB 29.223 29.223 29.686 -0.464 RESID 582 (E): H 7.722 7.722 7.817 -0.095 RESID 583 (A): N 120.247 120.247 121.195 -0.948 RESID 583 (A): HA 4.330 4.330 4.257 0.073 RESID 583 (A): C 176.311 176.311 177.880 -1.569 RESID 583 (A): CA 52.533 52.533 53.849 -1.316 RESID 583 (A): CB 19.414 19.414 20.222 -0.808 RESID 583 (A): H 7.486 7.486 7.511 -0.025 RESID 584 (V): N 120.230 120.230 119.065 1.165 RESID 584 (V): HA 4.422 4.422 4.530 -0.108 RESID 584 (V): CA 59.330 59.330 58.931 0.399 RESID 584 (V): CB 31.681 31.681 33.359 -1.678 RESID 584 (V): H 7.486 7.486 7.738 -0.252 RESID 585 (P): HA 4.235 4.235 4.646 -0.411 RESID 585 (P): C 178.000 178.000 178.421 -0.421 RESID 585 (P): CA 64.095 64.095 62.977 1.118 RESID 585 (P): CB 31.666 31.666 32.035 -0.369 RESID 586 (G): N 111.258 111.258 112.611 -1.353 RESID 586 (G): C 174.077 174.077 174.422 -0.345 RESID 586 (G): CA 45.218 45.218 45.292 -0.074 RESID 586 (G): H 8.470 8.470 8.607 -0.137 RESID 587 (R): N 118.885 118.885 123.514 -4.629 RESID 587 (R): HA 4.888 4.888 4.306 0.582 RESID 587 (R): C 175.875 175.875 176.623 -0.748 RESID 587 (R): CA 52.327 52.327 55.187 -2.860 RESID 587 (R): CB 32.360 32.360 29.851 2.509 RESID 587 (R): H 7.588 7.588 7.716 -0.129 RESID 588 (T): N 111.905 111.905 116.037 -4.132 RESID 588 (T): HA 4.543 4.543 4.505 0.038 RESID 588 (T): C 176.502 176.502 175.727 0.775 RESID 588 (T): CA 60.335 60.335 60.919 -0.584 RESID 588 (T): CB 72.376 72.376 70.213 2.163 RESID 588 (T): H 8.919 8.919 8.501 0.418 RESID 589 (K): N 122.529 122.529 121.749 0.780 RESID 589 (K): HA 3.936 3.936 4.164 -0.228 RESID 589 (K): C 177.945 177.945 178.560 -0.615 RESID 589 (K): CA 61.181 61.181 59.483 1.698 RESID 589 (K): CB 32.197 32.197 31.759 0.438 RESID 589 (K): H 9.076 9.076 8.669 0.407 RESID 590 (K): N 118.443 118.443 116.528 1.915 RESID 590 (K): HA 3.869 3.869 3.974 -0.105 RESID 590 (K): C 178.888 178.888 177.948 0.940 RESID 590 (K): CA 59.819 59.819 59.135 0.684 RESID 590 (K): CB 32.360 32.360 31.819 0.541 RESID 590 (K): H 8.199 8.199 8.263 -0.064 RESID 591 (D): N 120.281 120.281 121.768 -1.487 RESID 591 (D): HA 4.341 4.341 4.668 -0.327 RESID 591 (D): C 179.771 179.771 178.616 1.155 RESID 591 (D): CA 57.258 57.258 56.888 0.370 RESID 591 (D): CB 41.758 41.758 40.553 1.205 RESID 591 (D): H 7.806 7.806 7.886 -0.080 RESID 592 (C): N 118.153 118.153 118.985 -0.832 RESID 592 (C): HA 4.316 4.316 4.333 -0.017 RESID 592 (C): C 175.773 175.773 176.975 -1.202 RESID 592 (C): CA 64.939 64.939 63.352 1.587 RESID 592 (C): CB 27.048 27.048 27.381 -0.333 RESID 592 (C): H 8.551 8.551 8.051 0.500 RESID 593 (M): N 119.107 119.107 119.677 -0.570 RESID 593 (M): HA 3.011 3.011 3.626 -0.615 RESID 593 (M): C 178.256 178.256 178.174 0.082 RESID 593 (M): CA 59.546 59.546 59.495 0.051 RESID 593 (M): CB 33.099 33.099 32.081 1.018 RESID 593 (M): H 8.226 8.226 8.151 0.075 RESID 594 (K): N 120.230 120.230 118.111 2.119 RESID 594 (K): HA 3.881 3.881 3.987 -0.106 RESID 594 (K): C 178.396 178.396 179.176 -0.780 RESID 594 (K): CA 59.355 59.355 59.600 -0.245 RESID 594 (K): CB 32.520 32.520 32.137 0.383 RESID 594 (K): H 7.947 7.947 7.693 0.254 RESID 595 (R): N 119.498 119.498 120.330 -0.832 RESID 595 (R): HA 3.863 3.863 3.927 -0.064 RESID 595 (R): C 177.728 177.728 177.831 -0.103 RESID 595 (R): CA 56.958 56.958 57.926 -0.968 RESID 595 (R): CB 29.432 29.432 29.144 0.288 RESID 595 (R): H 7.964 7.964 8.148 -0.184 RESID 596 (Y): N 118.375 118.375 120.725 -2.350 RESID 596 (Y): HA 4.077 4.077 4.085 -0.008 RESID 596 (Y): C 176.072 176.072 177.259 -1.187 RESID 596 (Y): CA 61.219 61.219 61.108 0.111 RESID 596 (Y): CB 39.197 39.197 38.387 0.810 RESID 596 (Y): H 8.161 8.161 8.087 0.074 RESID 597 (K): N 117.932 117.932 119.149 -1.217 RESID 597 (K): HA 3.583 3.583 3.539 0.044 RESID 597 (K): C 178.941 178.941 178.431 0.510 RESID 597 (K): CA 59.542 59.542 59.866 -0.324 RESID 597 (K): CB 32.002 32.002 32.178 -0.176 RESID 597 (K): H 7.709 7.709 8.105 -0.396 RESID 598 (E): N 118.153 118.153 118.641 -0.488 RESID 598 (E): HA 3.867 3.867 4.019 -0.152 RESID 598 (E): C 179.389 179.389 179.355 0.034 RESID 598 (E): CA 58.974 58.974 58.633 0.341 RESID 598 (E): CB 29.405 29.405 29.125 0.281 RESID 598 (E): H 7.709 7.709 7.629 0.080 RESID 599 (L): N 121.286 121.286 120.489 0.797 RESID 599 (L): HA 3.983 3.983 3.998 -0.015 RESID 599 (L): C 179.658 179.658 179.228 0.430 RESID 599 (L): CA 57.775 57.775 57.947 -0.172 RESID 599 (L): CB 41.350 41.350 41.661 -0.311 RESID 599 (L): H 8.044 8.044 8.150 -0.106 RESID 600 (V): N 119.583 119.583 118.745 0.838 RESID 600 (V): HA 3.486 3.486 3.603 -0.117 RESID 600 (V): C 178.899 178.899 177.704 1.195 RESID 600 (V): CA 66.056 66.056 66.156 -0.100 RESID 600 (V): CB 31.570 31.570 31.612 -0.042 RESID 600 (V): H 7.998 7.998 8.071 -0.073 RESID 601 (E): N 119.073 119.073 119.727 -0.654 RESID 601 (E): HA 3.935 3.935 4.021 -0.086 RESID 601 (E): C 178.931 178.931 179.309 -0.378 RESID 601 (E): CA 58.647 58.647 59.148 -0.500 RESID 601 (E): CB 29.037 29.037 29.128 -0.091 RESID 601 (E): H 7.795 7.795 8.210 -0.415 RESID 602 (M): N 119.771 119.771 118.985 0.786 RESID 602 (M): HA 4.153 4.153 4.162 -0.009 RESID 602 (M): C 178.353 178.353 178.578 -0.225 RESID 602 (M): CA 58.484 58.484 59.251 -0.767 RESID 602 (M): CB 32.433 32.433 32.752 -0.320 RESID 602 (M): H 7.910 7.910 7.860 0.050 RESID 603 (V): N 120.332 120.332 120.818 -0.486 RESID 603 (V): HA 3.681 3.681 3.554 0.127 RESID 603 (V): C 178.203 178.203 177.764 0.439 RESID 603 (V): CA 65.588 65.588 67.240 -1.652 RESID 603 (V): CB 31.765 31.765 31.093 0.672 RESID 603 (V): H 7.792 7.792 8.131 -0.339 RESID 604 (K): N 121.047 121.047 119.462 1.585 RESID 604 (K): HA 3.971 3.971 3.979 -0.008 RESID 604 (K): CA 58.867 58.867 59.762 -0.895 RESID 604 (K): CB 32.743 32.743 32.122 0.621 RESID 604 (K): H 7.855 7.855 8.139 -0.284 RESID 605 (A): HA 4.167 4.167 4.148 0.019 RESID 605 (A): C 179.644 179.644 179.906 -0.262 RESID 605 (A): CA 54.071 54.071 55.143 -1.072 RESID 605 (A): CB 18.386 18.386 18.326 0.060 RESID 606 (K): N 120.077 120.077 117.734 2.343 RESID 606 (K): HA 4.092 4.092 4.122 -0.030 RESID 606 (K): C 178.218 178.218 178.786 -0.568 RESID 606 (K): CA 57.993 57.993 58.815 -0.822 RESID 606 (K): CB 32.333 32.333 31.969 0.364 RESID 606 (K): H 7.967 7.967 7.986 -0.019 RESID 607 (K): N 120.979 120.979 120.691 0.288 RESID 607 (K): HA 4.105 4.105 4.019 0.086 RESID 607 (K): C 177.864 177.864 178.426 -0.562 RESID 607 (K): CA 57.993 57.993 59.506 -1.513 RESID 607 (K): CB 32.496 32.496 32.492 0.004 RESID 607 (K): H 8.013 8.013 8.031 -0.018 RESID 608 (A): N 122.801 122.801 120.589 2.212 RESID 608 (A): HA 4.160 4.160 4.010 0.150 RESID 608 (A): C 179.035 179.035 179.256 -0.221 RESID 608 (A): CA 53.744 53.744 54.937 -1.193 RESID 608 (A): CB 18.440 18.440 18.248 0.192 RESID 608 (A): H 8.034 8.034 7.876 0.158 RESID 609 (A): N 121.524 121.524 121.184 0.340 RESID 609 (A): HA 4.194 4.194 3.956 0.238 RESID 609 (A): C 179.062 179.062 179.966 -0.904 RESID 609 (A): CA 53.635 53.635 55.082 -1.447 RESID 609 (A): CB 18.495 18.495 18.105 0.390 RESID 609 (A): H 7.930 7.930 8.014 -0.084 RESID 610 (Q): N 118.289 118.289 117.227 1.062 RESID 610 (Q): HA 4.149 4.149 4.036 0.113 RESID 610 (Q): C 177.230 177.230 178.763 -1.533 RESID 610 (Q): CA 57.040 57.040 58.373 -1.333 RESID 610 (Q): CB 28.928 28.928 28.330 0.598 RESID 610 (Q): H 7.996 7.996 7.968 0.028 RESID 611 (E): N 120.690 120.690 120.055 0.635 RESID 611 (E): HA 4.098 4.098 4.057 0.041 RESID 611 (E): C 177.237 177.237 178.981 -1.744 RESID 611 (E): CA 57.775 57.775 59.129 -1.354 RESID 611 (E): CB 29.854 29.854 29.593 0.261 RESID 611 (E): H 8.156 8.156 7.896 0.260 RESID 612 (Q): N 119.771 119.771 117.171 2.600 RESID 612 (Q): HA 4.186 4.186 4.189 -0.003 RESID 612 (Q): C 176.949 176.949 178.630 -1.681 RESID 612 (Q): CA 56.945 56.945 57.723 -0.778 RESID 612 (Q): CB 28.887 28.887 29.036 -0.149 RESID 612 (Q): H 8.041 8.041 7.813 0.228 RESID 613 (V): N 120.724 120.724 118.300 2.424 RESID 613 (V): HA 3.901 3.901 3.809 0.092 RESID 613 (V): C 177.118 177.118 178.382 -1.264 RESID 613 (V): CA 63.714 63.714 66.105 -2.391 RESID 613 (V): CB 32.151 32.151 31.733 0.419 RESID 613 (V): H 7.857 7.857 8.032 -0.175 RESID 614 (L): N 124.095 124.095 117.743 6.352 RESID 614 (L): HA 4.201 4.201 4.243 -0.042 RESID 614 (L): C 177.918 177.918 177.659 0.259 RESID 614 (L): CA 56.032 56.032 57.628 -1.596 RESID 614 (L): CB 42.085 42.085 41.137 0.948 RESID 614 (L): H 8.105 8.105 7.849 0.256 RESID 615 (N): N 118.783 118.783 117.795 0.988 RESID 615 (N): HA 4.548 4.548 4.474 0.074 RESID 615 (N): C 175.745 175.745 176.944 -1.199 RESID 615 (N): CA 54.125 54.125 55.578 -1.454 RESID 615 (N): CB 38.587 38.587 37.439 1.148 RESID 615 (N): H 8.282 8.282 7.801 0.481 RESID 616 (A): N 123.857 123.857 122.565 1.292 RESID 616 (A): HA 4.223 4.223 4.367 -0.144 RESID 616 (A): C 178.327 178.327 178.871 -0.544 RESID 616 (A): CA 53.280 53.280 54.807 -1.527 RESID 616 (A): CB 18.876 18.876 18.608 0.268 RESID 616 (A): H 8.098 8.098 7.555 0.543 RESID 617 (S): N 114.101 114.101 113.128 0.973 RESID 617 (S): HA 4.337 4.337 4.305 0.032 RESID 617 (S): C 178.463 178.463 176.047 2.416 RESID 617 (S): CA 58.865 58.865 60.632 -1.766 RESID 617 (S): CB 63.659 63.659 62.849 0.810 RESID 617 (S): H 8.098 8.098 7.497 0.601 RESID 618 (R): N 122.410 122.410 122.414 -0.004 RESID 618 (R): HA 4.267 4.267 4.275 -0.008 RESID 618 (R): C 175.902 175.902 176.164 -0.262 RESID 618 (R): CA 56.195 56.195 56.852 -0.657 RESID 618 (R): CB 30.604 30.604 31.164 -0.560 RESID 618 (R): H 8.012 8.012 7.782 0.230 RESID 619 (A): N 124.555 124.555 122.676 1.879 RESID 619 (A): HA 4.228 4.228 4.612 -0.384 RESID 619 (A): C 177.455 177.455 176.530 0.925 RESID 619 (A): CA 52.491 52.491 51.928 0.563 RESID 619 (A): CB 19.203 19.203 19.953 -0.750 RESID 619 (A): H 8.039 8.039 7.782 0.257 RESID 620 (K): N 121.286 121.286 123.592 -2.306 RESID 620 (K): HA 4.233 4.233 4.344 -0.111 RESID 620 (K): C 175.548 175.548 176.999 -1.451 RESID 620 (K): CA 56.304 56.304 57.428 -1.123 RESID 620 (K): CB 32.974 32.974 32.558 0.416 RESID 620 (K): H 8.139 8.139 8.544 -0.405 N HA C CA CB H RESID 553 (P): ----- 0.016 0.481 0.556 -0.100 ----- RESID 554 (W): 3.501 -0.346 0.760 1.090 -0.771 0.481 RESID 555 (T): -1.195 0.053 -0.156 -0.945 1.299 0.110 RESID 556 (T): -0.041 -0.009 0.381 -1.640 0.100 0.269 RESID 557 (E): 1.444 -0.050 0.439 0.886 0.227 -0.416 RESID 558 (E): 0.019 -0.231 -0.364 1.223 1.890 0.087 RESID 559 (Q): -0.011 -0.192 -0.359 0.342 -0.765 0.228 RESID 560 (K): -0.070 -0.047 0.560 0.380 0.234 -0.071 RESID 561 (L): -0.015 0.028 1.061 0.935 -0.001 0.259 RESID 562 (L): 1.365 -0.148 -1.042 0.043 -0.106 0.411 RESID 563 (E): -0.318 -0.093 0.762 0.567 -0.096 0.141 RESID 564 (Q): -0.085 -0.069 0.461 -0.130 0.177 -0.100 RESID 565 (A): 2.526 0.131 -0.859 0.941 0.958 0.730 RESID 566 (L): -1.635 -0.253 -1.047 0.257 0.551 0.163 RESID 567 (K): -3.343 -0.194 -0.373 -1.217 0.316 -0.711 RESID 568 (T): 3.996 -0.481 -1.535 0.948 -0.093 0.477 RESID 569 (Y): -2.267 0.053 ----- -0.736 0.188 0.266 RESID 570 (P): ----- 0.146 -0.595 0.041 0.862 ----- RESID 571 (V): 0.550 -0.182 ----- 0.868 0.045 0.101 RESID 572 (N): ----- -0.250 0.312 0.201 -1.493 ----- RESID 573 (T): 2.201 -0.403 ----- 1.333 1.781 0.314 RESID 574 (P): ----- -0.068 -0.050 -0.843 -0.384 ----- RESID 575 (E): 2.723 -0.513 -0.141 1.795 -0.436 0.473 RESID 576 (R): -5.612 -0.780 0.219 0.220 0.934 -0.359 RESID 577 (W): -1.384 -0.436 0.082 1.412 -0.469 0.188 RESID 578 (K): 3.210 -0.113 0.124 0.419 1.226 -0.410 RESID 579 (K): -0.903 -0.649 0.415 0.161 -2.343 -0.218 RESID 580 (I): 0.361 -0.489 -0.783 1.236 -0.214 0.316 RESID 581 (A): -3.884 0.100 2.596 0.249 -1.141 0.122 RESID 582 (E): -0.110 -0.250 -0.842 0.294 -0.464 -0.095 RESID 583 (A): -0.948 0.073 -1.569 -1.316 -0.808 -0.025 RESID 584 (V): 1.165 -0.108 ----- 0.399 -1.678 -0.252 RESID 585 (P): ----- -0.411 -0.421 1.118 -0.369 ----- RESID 586 (G): -1.353 ----- -0.345 -0.074 ----- -0.137 RESID 587 (R): -4.629 0.582 -0.748 -2.860 2.509 -0.129 RESID 588 (T): -4.132 0.038 0.775 -0.584 2.163 0.418 RESID 589 (K): 0.780 -0.228 -0.615 1.698 0.438 0.407 RESID 590 (K): 1.915 -0.105 0.940 0.684 0.541 -0.064 RESID 591 (D): -1.487 -0.327 1.155 0.370 1.205 -0.080 RESID 592 (C): -0.832 -0.017 -1.202 1.587 -0.333 0.500 RESID 593 (M): -0.570 -0.615 0.082 0.051 1.018 0.075 RESID 594 (K): 2.119 -0.106 -0.780 -0.245 0.383 0.254 RESID 595 (R): -0.832 -0.064 -0.103 -0.968 0.288 -0.184 RESID 596 (Y): -2.350 -0.008 -1.187 0.111 0.810 0.074 RESID 597 (K): -1.217 0.044 0.510 -0.324 -0.176 -0.396 RESID 598 (E): -0.488 -0.152 0.034 0.341 0.281 0.080 RESID 599 (L): 0.797 -0.015 0.430 -0.172 -0.311 -0.106 RESID 600 (V): 0.838 -0.117 1.195 -0.100 -0.042 -0.073 RESID 601 (E): -0.654 -0.086 -0.378 -0.500 -0.091 -0.415 RESID 602 (M): 0.786 -0.009 -0.225 -0.767 -0.320 0.050 RESID 603 (V): -0.486 0.127 0.439 -1.652 0.672 -0.339 RESID 604 (K): 1.585 -0.008 ----- -0.895 0.621 -0.284 RESID 605 (A): ----- 0.019 -0.262 -1.072 0.060 ----- RESID 606 (K): 2.343 -0.030 -0.568 -0.822 0.364 -0.019 RESID 607 (K): 0.288 0.086 -0.562 -1.513 0.004 -0.018 RESID 608 (A): 2.212 0.150 -0.221 -1.193 0.192 0.158 RESID 609 (A): 0.340 0.238 -0.904 -1.447 0.390 -0.084 RESID 610 (Q): 1.062 0.113 -1.533 -1.333 0.598 0.028 RESID 611 (E): 0.635 0.041 -1.744 -1.354 0.261 0.260 RESID 612 (Q): 2.600 -0.003 -1.681 -0.778 -0.149 0.228 RESID 613 (V): 2.424 0.092 -1.264 -2.391 0.419 -0.175 RESID 614 (L): 6.352 -0.042 0.259 -1.596 0.948 0.256 RESID 615 (N): 0.988 0.074 -1.199 -1.454 1.148 0.481 RESID 616 (A): 1.292 -0.144 -0.544 -1.527 0.268 0.543 RESID 617 (S): 0.973 0.032 2.416 -1.766 0.810 0.601 RESID 618 (R): -0.004 -0.008 -0.262 -0.657 -0.560 0.230 RESID 619 (A): 1.879 -0.384 0.925 0.563 -0.750 0.257 RESID 620 (K): -2.306 -0.111 -1.451 -1.123 0.416 -0.405 DATA CS_STAT_INFO N RMS: 2.102 ppm Count: 63 Average Difference: -0.213 +/- 2.108 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 70 Average Difference: 0.097 +/- 0.236 ppm DATA CS_STAT_INFO C RMS: 0.910 ppm Count: 63 Average Difference: 0.160 +/- 0.903 ppm DATA CS_STAT_INFO CA RMS: 1.051 ppm Count: 69 Average Difference: 0.179 +/- 1.043 ppm DATA CS_STAT_INFO CB RMS: 0.849 ppm Count: 68 Average Difference: -0.187 +/- 0.834 ppm DATA CS_STAT_INFO HN RMS: 0.313 ppm Count: 63 Average Difference: -0.080 +/- 0.305 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 552 (T): N 120.945 120.945 120.612 0.333 RESID 552 (T): HA 4.505 4.505 4.647 -0.142 RESID 552 (T): CA 59.439 59.439 60.106 -0.667 RESID 552 (T): CB 69.599 69.599 69.420 0.179 RESID 552 (T): H 8.265 8.265 8.009 0.256 RESID 553 (P): HA 4.485 4.485 4.656 -0.171 RESID 553 (P): C 176.938 176.938 176.516 0.422 RESID 553 (P): CA 63.114 63.114 62.771 0.343 RESID 553 (P): CB 32.184 32.184 32.309 -0.125 RESID 554 (W): N 124.095 124.095 124.387 -0.292 RESID 554 (W): HA 4.341 4.341 4.617 -0.276 RESID 554 (W): C 178.191 178.191 177.529 0.662 RESID 554 (W): CA 58.484 58.484 57.120 1.364 RESID 554 (W): CB 28.356 28.356 29.170 -0.814 RESID 554 (W): H 8.989 8.989 8.543 0.446 RESID 555 (T): N 115.804 115.804 117.409 -1.605 RESID 555 (T): HA 4.653 4.653 4.544 0.109 RESID 555 (T): C 176.011 176.011 176.057 -0.046 RESID 555 (T): CA 60.145 60.145 61.382 -1.236 RESID 555 (T): CB 71.749 71.749 70.202 1.547 RESID 555 (T): H 8.800 8.800 8.851 -0.051 RESID 556 (T): N 116.791 116.791 116.522 0.269 RESID 556 (T): HA 3.934 3.934 4.011 -0.077 RESID 556 (T): C 176.992 176.992 176.710 0.282 RESID 556 (T): CA 66.329 66.329 67.460 -1.131 RESID 556 (T): CB 68.616 68.616 68.540 0.076 RESID 556 (T): H 8.866 8.866 8.539 0.327 RESID 557 (E): N 121.303 121.303 120.432 0.871 RESID 557 (E): HA 4.006 4.006 4.041 -0.035 RESID 557 (E): C 179.310 179.310 178.835 0.475 RESID 557 (E): CA 60.226 60.226 59.370 0.856 RESID 557 (E): CB 29.155 29.155 28.946 0.209 RESID 557 (E): H 8.538 8.538 8.888 -0.350 RESID 558 (E): N 119.737 119.737 120.192 -0.455 RESID 558 (E): HA 3.915 3.915 4.008 -0.093 RESID 558 (E): C 178.844 178.844 179.112 -0.268 RESID 558 (E): CA 60.009 60.009 59.182 0.827 RESID 558 (E): CB 31.434 31.434 29.459 1.975 RESID 558 (E): H 7.831 7.831 7.690 0.141 RESID 559 (Q): N 119.328 119.328 119.887 -0.559 RESID 559 (Q): HA 4.117 4.117 4.159 -0.042 RESID 559 (Q): C 178.155 178.155 178.258 -0.103 RESID 559 (Q): CA 59.355 59.355 59.262 0.093 RESID 559 (Q): CB 27.985 27.985 28.722 -0.737 RESID 559 (Q): H 8.608 8.608 8.319 0.289 RESID 560 (K): N 119.311 119.311 119.983 -0.672 RESID 560 (K): HA 4.105 4.105 4.129 -0.024 RESID 560 (K): C 179.880 179.880 179.353 0.527 RESID 560 (K): CA 59.737 59.737 59.394 0.343 RESID 560 (K): CB 32.061 32.061 32.313 -0.252 RESID 560 (K): H 8.000 8.000 7.795 0.205 RESID 561 (L): N 120.026 120.026 120.179 -0.153 RESID 561 (L): HA 4.126 4.126 4.407 -0.281 RESID 561 (L): C 180.452 180.452 179.505 0.947 RESID 561 (L): CA 58.320 58.320 57.473 0.847 RESID 561 (L): CB 41.813 41.813 41.783 0.030 RESID 561 (L): H 7.814 7.814 8.191 -0.377 RESID 562 (L): N 122.427 122.427 120.517 1.910 RESID 562 (L): HA 3.996 3.996 4.163 -0.167 RESID 562 (L): C 177.428 177.428 178.364 -0.936 RESID 562 (L): CA 58.429 58.429 58.211 0.218 RESID 562 (L): CB 41.867 41.867 41.810 0.057 RESID 562 (L): H 8.374 8.374 7.917 0.457 RESID 563 (E): N 117.574 117.574 118.485 -0.911 RESID 563 (E): HA 3.839 3.839 3.906 -0.067 RESID 563 (E): C 179.907 179.907 179.189 0.718 RESID 563 (E): CA 60.145 60.145 59.656 0.489 RESID 563 (E): CB 29.405 29.405 29.112 0.293 RESID 563 (E): H 8.541 8.541 8.356 0.185 RESID 564 (Q): N 117.659 117.659 117.628 0.031 RESID 564 (Q): HA 4.003 4.003 4.022 -0.019 RESID 564 (Q): C 178.490 178.490 178.068 0.422 RESID 564 (Q): CA 58.375 58.375 58.701 -0.326 RESID 564 (Q): CB 28.507 28.507 28.229 0.278 RESID 564 (Q): H 8.098 8.098 8.144 -0.046 RESID 565 (A): N 125.117 125.117 122.931 2.186 RESID 565 (A): HA 4.093 4.093 3.976 0.117 RESID 565 (A): C 178.681 178.681 179.571 -0.890 RESID 565 (A): CA 55.324 55.324 54.611 0.713 RESID 565 (A): CB 19.312 19.312 18.374 0.938 RESID 565 (A): H 8.270 8.270 7.595 0.675 RESID 566 (L): N 117.217 117.217 117.623 -0.406 RESID 566 (L): HA 3.581 3.581 3.999 -0.418 RESID 566 (L): C 178.409 178.409 179.285 -0.876 RESID 566 (L): CA 57.557 57.557 56.780 0.777 RESID 566 (L): CB 42.044 42.044 41.490 0.554 RESID 566 (L): H 8.170 8.170 8.132 0.038 RESID 567 (K): N 115.429 115.429 119.476 -4.047 RESID 567 (K): HA 3.928 3.928 4.179 -0.251 RESID 567 (K): C 177.809 177.809 178.341 -0.532 RESID 567 (K): CA 57.666 57.666 58.406 -0.740 RESID 567 (K): CB 32.714 32.714 31.934 0.780 RESID 567 (K): H 6.960 6.960 7.618 -0.658 RESID 568 (T): N 117.847 117.847 113.609 4.238 RESID 568 (T): HA 3.468 3.468 3.969 -0.501 RESID 568 (T): C 173.447 173.447 174.981 -1.534 RESID 568 (T): CA 65.620 65.620 64.810 0.810 RESID 568 (T): CB 69.080 69.080 69.169 -0.089 RESID 568 (T): H 8.024 8.024 7.608 0.416 RESID 569 (Y): N 118.409 118.409 120.487 -2.078 RESID 569 (Y): HA 4.900 4.900 4.861 0.039 RESID 569 (Y): CA 53.800 53.800 54.203 -0.403 RESID 569 (Y): CB 37.265 37.265 37.115 0.150 RESID 569 (Y): H 7.690 7.690 7.487 0.203 RESID 570 (P): HA 4.507 4.507 4.284 0.223 RESID 570 (P): C 177.728 177.728 178.042 -0.314 RESID 570 (P): CA 62.297 62.297 62.543 -0.246 RESID 570 (P): CB 33.572 33.572 32.409 1.163 RESID 571 (V): N 120.230 120.230 121.616 -1.386 RESID 571 (V): HA 3.467 3.467 3.594 -0.127 RESID 571 (V): CA 65.214 65.214 64.998 0.216 RESID 571 (V): CB 32.035 32.035 31.926 0.109 RESID 571 (V): H 8.601 8.601 8.552 0.049 RESID 572 (N): HA 4.477 4.477 4.745 -0.268 RESID 572 (N): C 175.194 175.194 175.272 -0.078 RESID 572 (N): CA 54.180 54.180 53.599 0.581 RESID 572 (N): CB 36.964 36.964 38.280 -1.316 RESID 573 (T): N 119.345 119.345 118.876 0.469 RESID 573 (T): HA 4.255 4.255 4.535 -0.280 RESID 573 (T): CA 62.108 62.108 60.611 1.497 RESID 573 (T): CB 70.852 70.852 69.252 1.600 RESID 573 (T): H 7.721 7.721 7.358 0.363 RESID 574 (P): HA 4.286 4.286 4.531 -0.245 RESID 574 (P): C 176.938 176.938 176.529 0.409 RESID 574 (P): CA 63.387 63.387 63.891 -0.504 RESID 574 (P): CB 31.720 31.720 32.014 -0.294 RESID 575 (E): N 118.953 118.953 117.822 1.131 RESID 575 (E): HA 4.044 4.044 4.529 -0.485 RESID 575 (E): C 176.475 176.475 177.076 -0.601 RESID 575 (E): CA 56.958 56.958 55.534 1.424 RESID 575 (E): CB 27.321 27.321 28.907 -1.586 RESID 575 (E): H 9.066 9.066 8.462 0.604 RESID 576 (R): N 116.246 116.246 122.390 -6.144 RESID 576 (R): HA 2.953 2.953 3.766 -0.813 RESID 576 (R): C 177.319 177.319 177.262 0.057 RESID 576 (R): CA 60.962 60.962 60.416 0.546 RESID 576 (R): CB 31.107 31.107 29.983 1.124 RESID 576 (R): H 7.048 7.048 7.344 -0.296 RESID 577 (W): N 114.935 114.935 117.099 -2.164 RESID 577 (W): HA 4.066 4.066 4.438 -0.372 RESID 577 (W): C 177.782 177.782 177.963 -0.181 RESID 577 (W): CA 60.690 60.690 59.284 1.406 RESID 577 (W): CB 28.396 28.396 28.753 -0.357 RESID 577 (W): H 8.238 8.238 8.156 0.082 RESID 578 (K): N 122.682 122.682 119.400 3.282 RESID 578 (K): HA 3.976 3.976 4.033 -0.057 RESID 578 (K): C 178.872 178.872 178.655 0.217 RESID 578 (K): CA 59.791 59.791 59.430 0.361 RESID 578 (K): CB 32.714 32.714 31.448 1.266 RESID 578 (K): H 7.686 7.686 8.157 -0.471 RESID 579 (K): N 118.732 118.732 119.020 -0.288 RESID 579 (K): HA 3.601 3.601 4.157 -0.556 RESID 579 (K): C 179.362 179.362 178.803 0.559 RESID 579 (K): CA 58.593 58.593 58.426 0.167 RESID 579 (K): CB 29.569 29.569 31.892 -2.323 RESID 579 (K): H 7.375 7.375 7.375 -0.000 RESID 580 (I): N 120.281 120.281 120.225 0.056 RESID 580 (I): HA 3.411 3.411 3.829 -0.418 RESID 580 (I): C 176.747 176.747 177.655 -0.908 RESID 580 (I): CA 65.892 65.892 64.964 0.928 RESID 580 (I): CB 37.617 37.617 37.748 -0.131 RESID 580 (I): H 8.206 8.206 7.834 0.372 RESID 581 (A): N 119.004 119.004 122.089 -3.085 RESID 581 (A): HA 4.209 4.209 4.057 0.152 RESID 581 (A): C 181.487 181.487 178.856 2.631 RESID 581 (A): CA 55.351 55.351 55.142 0.209 RESID 581 (A): CB 17.187 17.187 18.330 -1.143 RESID 581 (A): H 7.944 7.944 7.804 0.140 RESID 582 (E): N 117.557 117.557 117.306 0.251 RESID 582 (E): HA 3.866 3.866 4.202 -0.336 RESID 582 (E): C 177.659 177.659 178.268 -0.609 RESID 582 (E): CA 58.613 58.613 58.165 0.448 RESID 582 (E): CB 29.223 29.223 29.855 -0.632 RESID 582 (E): H 7.722 7.722 7.591 0.131 RESID 583 (A): N 120.247 120.247 120.317 -0.070 RESID 583 (A): HA 4.330 4.330 4.318 0.012 RESID 583 (A): C 176.311 176.311 177.478 -1.167 RESID 583 (A): CA 52.533 52.533 53.592 -1.059 RESID 583 (A): CB 19.414 19.414 19.963 -0.549 RESID 583 (A): H 7.486 7.486 7.797 -0.311 RESID 584 (V): N 120.230 120.230 117.178 3.052 RESID 584 (V): HA 4.422 4.422 4.571 -0.149 RESID 584 (V): CA 59.330 59.330 57.570 1.760 RESID 584 (V): CB 31.681 31.681 32.741 -1.060 RESID 584 (V): H 7.486 7.486 7.596 -0.110 RESID 585 (P): HA 4.235 4.235 4.429 -0.194 RESID 585 (P): C 178.000 178.000 177.752 0.248 RESID 585 (P): CA 64.095 64.095 63.819 0.276 RESID 585 (P): CB 31.666 31.666 31.729 -0.063 RESID 586 (G): N 111.258 111.258 111.020 0.238 RESID 586 (G): C 174.077 174.077 174.580 -0.503 RESID 586 (G): CA 45.218 45.218 45.198 0.020 RESID 586 (G): H 8.470 8.470 8.544 -0.074 RESID 587 (R): N 118.885 118.885 121.377 -2.492 RESID 587 (R): HA 4.888 4.888 4.453 0.435 RESID 587 (R): C 175.875 175.875 175.844 0.031 RESID 587 (R): CA 52.327 52.327 54.325 -1.998 RESID 587 (R): CB 32.360 32.360 30.745 1.615 RESID 587 (R): H 7.588 7.588 7.575 0.013 RESID 588 (T): N 111.905 111.905 116.134 -4.229 RESID 588 (T): HA 4.543 4.543 4.477 0.066 RESID 588 (T): C 176.502 176.502 175.593 0.909 RESID 588 (T): CA 60.335 60.335 60.995 -0.659 RESID 588 (T): CB 72.376 72.376 70.332 2.044 RESID 588 (T): H 8.919 8.919 8.269 0.650 RESID 589 (K): N 122.529 122.529 122.675 -0.146 RESID 589 (K): HA 3.936 3.936 4.108 -0.172 RESID 589 (K): C 177.945 177.945 178.511 -0.566 RESID 589 (K): CA 61.181 61.181 59.499 1.682 RESID 589 (K): CB 32.197 32.197 31.916 0.281 RESID 589 (K): H 9.076 9.076 8.817 0.259 RESID 590 (K): N 118.443 118.443 118.416 0.027 RESID 590 (K): HA 3.869 3.869 3.966 -0.097 RESID 590 (K): C 178.888 178.888 178.080 0.808 RESID 590 (K): CA 59.819 59.819 59.553 0.266 RESID 590 (K): CB 32.360 32.360 31.532 0.828 RESID 590 (K): H 8.199 8.199 8.270 -0.071 RESID 591 (D): N 120.281 120.281 120.402 -0.121 RESID 591 (D): HA 4.341 4.341 4.674 -0.333 RESID 591 (D): C 179.771 179.771 178.545 1.226 RESID 591 (D): CA 57.258 57.258 57.665 -0.407 RESID 591 (D): CB 41.758 41.758 40.643 1.115 RESID 591 (D): H 7.806 7.806 8.438 -0.632 RESID 592 (C): N 118.153 118.153 119.200 -1.047 RESID 592 (C): HA 4.316 4.316 4.329 -0.013 RESID 592 (C): C 175.773 175.773 176.703 -0.930 RESID 592 (C): CA 64.939 64.939 63.446 1.493 RESID 592 (C): CB 27.048 27.048 27.350 -0.302 RESID 592 (C): H 8.551 8.551 8.164 0.387 RESID 593 (M): N 119.107 119.107 119.278 -0.171 RESID 593 (M): HA 3.011 3.011 3.702 -0.691 RESID 593 (M): C 178.256 178.256 178.252 0.004 RESID 593 (M): CA 59.546 59.546 59.099 0.447 RESID 593 (M): CB 33.099 33.099 31.994 1.105 RESID 593 (M): H 8.226 8.226 8.016 0.210 RESID 594 (K): N 120.230 120.230 119.991 0.239 RESID 594 (K): HA 3.881 3.881 3.951 -0.070 RESID 594 (K): C 178.396 178.396 179.177 -0.781 RESID 594 (K): CA 59.355 59.355 59.310 0.044 RESID 594 (K): CB 32.520 32.520 31.862 0.658 RESID 594 (K): H 7.947 7.947 8.011 -0.064 RESID 595 (R): N 119.498 119.498 119.157 0.341 RESID 595 (R): HA 3.863 3.863 4.292 -0.429 RESID 595 (R): C 177.728 177.728 178.888 -1.160 RESID 595 (R): CA 56.958 56.958 58.153 -1.195 RESID 595 (R): CB 29.432 29.432 29.331 0.101 RESID 595 (R): H 7.964 7.964 7.835 0.129 RESID 596 (Y): N 118.375 118.375 120.524 -2.149 RESID 596 (Y): HA 4.077 4.077 4.180 -0.103 RESID 596 (Y): C 176.072 176.072 177.646 -1.574 RESID 596 (Y): CA 61.219 61.219 61.297 -0.077 RESID 596 (Y): CB 39.197 39.197 38.389 0.808 RESID 596 (Y): H 8.161 8.161 8.010 0.151 RESID 597 (K): N 117.932 117.932 119.340 -1.408 RESID 597 (K): HA 3.583 3.583 3.722 -0.139 RESID 597 (K): C 178.941 178.941 178.667 0.274 RESID 597 (K): CA 59.542 59.542 59.671 -0.129 RESID 597 (K): CB 32.002 32.002 32.236 -0.234 RESID 597 (K): H 7.709 7.709 8.130 -0.421 RESID 598 (E): N 118.153 118.153 119.742 -1.589 RESID 598 (E): HA 3.867 3.867 3.975 -0.108 RESID 598 (E): C 179.389 179.389 179.136 0.253 RESID 598 (E): CA 58.974 58.974 59.328 -0.354 RESID 598 (E): CB 29.405 29.405 29.425 -0.020 RESID 598 (E): H 7.709 7.709 7.968 -0.259 RESID 599 (L): N 121.286 121.286 119.630 1.656 RESID 599 (L): HA 3.983 3.983 3.965 0.018 RESID 599 (L): C 179.658 179.658 178.755 0.903 RESID 599 (L): CA 57.775 57.775 57.883 -0.108 RESID 599 (L): CB 41.350 41.350 41.422 -0.072 RESID 599 (L): H 8.044 8.044 7.673 0.371 RESID 600 (V): N 119.583 119.583 118.290 1.293 RESID 600 (V): HA 3.486 3.486 3.597 -0.111 RESID 600 (V): C 178.899 178.899 178.634 0.265 RESID 600 (V): CA 66.056 66.056 65.943 0.113 RESID 600 (V): CB 31.570 31.570 30.488 1.082 RESID 600 (V): H 7.998 7.998 7.294 0.704 RESID 601 (E): N 119.073 119.073 119.913 -0.840 RESID 601 (E): HA 3.935 3.935 4.033 -0.098 RESID 601 (E): C 178.931 178.931 179.278 -0.347 RESID 601 (E): CA 58.647 58.647 59.224 -0.577 RESID 601 (E): CB 29.037 29.037 29.206 -0.169 RESID 601 (E): H 7.795 7.795 8.125 -0.330 RESID 602 (M): N 119.771 119.771 118.298 1.473 RESID 602 (M): HA 4.153 4.153 4.162 -0.009 RESID 602 (M): C 178.353 178.353 178.649 -0.296 RESID 602 (M): CA 58.484 58.484 59.409 -0.925 RESID 602 (M): CB 32.433 32.433 32.836 -0.403 RESID 602 (M): H 7.910 7.910 8.174 -0.264 RESID 603 (V): N 120.332 120.332 117.409 2.923 RESID 603 (V): HA 3.681 3.681 3.624 0.057 RESID 603 (V): C 178.203 178.203 177.798 0.405 RESID 603 (V): CA 65.588 65.588 66.688 -1.100 RESID 603 (V): CB 31.765 31.765 30.532 1.233 RESID 603 (V): H 7.792 7.792 7.935 -0.143 RESID 604 (K): N 121.047 121.047 120.192 0.855 RESID 604 (K): HA 3.971 3.971 4.013 -0.042 RESID 604 (K): CA 58.867 58.867 59.419 -0.552 RESID 604 (K): CB 32.743 32.743 32.072 0.672 RESID 604 (K): H 7.855 7.855 7.563 0.292 RESID 605 (A): HA 4.167 4.167 4.077 0.089 RESID 605 (A): C 179.644 179.644 179.642 0.002 RESID 605 (A): CA 54.071 54.071 55.239 -1.168 RESID 605 (A): CB 18.386 18.386 18.203 0.183 RESID 606 (K): N 120.077 120.077 118.274 1.803 RESID 606 (K): HA 4.092 4.092 3.980 0.112 RESID 606 (K): C 178.218 178.218 179.293 -1.075 RESID 606 (K): CA 57.993 57.993 59.471 -1.478 RESID 606 (K): CB 32.333 32.333 32.318 0.015 RESID 606 (K): H 7.967 7.967 8.102 -0.135 RESID 607 (K): N 120.979 120.979 119.783 1.196 RESID 607 (K): HA 4.105 4.105 4.011 0.094 RESID 607 (K): C 177.864 177.864 178.838 -0.974 RESID 607 (K): CA 57.993 57.993 59.618 -1.625 RESID 607 (K): CB 32.496 32.496 32.373 0.123 RESID 607 (K): H 8.013 8.013 7.839 0.174 RESID 608 (A): N 122.801 122.801 120.912 1.889 RESID 608 (A): HA 4.160 4.160 4.018 0.142 RESID 608 (A): C 179.035 179.035 179.314 -0.279 RESID 608 (A): CA 53.744 53.744 55.022 -1.278 RESID 608 (A): CB 18.440 18.440 18.265 0.175 RESID 608 (A): H 8.034 8.034 7.801 0.233 RESID 609 (A): N 121.524 121.524 120.378 1.146 RESID 609 (A): HA 4.194 4.194 3.986 0.208 RESID 609 (A): C 179.062 179.062 179.710 -0.648 RESID 609 (A): CA 53.635 53.635 54.949 -1.314 RESID 609 (A): CB 18.495 18.495 18.214 0.281 RESID 609 (A): H 7.930 7.930 7.912 0.018 RESID 610 (Q): N 118.289 118.289 118.022 0.267 RESID 610 (Q): HA 4.149 4.149 4.060 0.089 RESID 610 (Q): C 177.230 177.230 178.191 -0.961 RESID 610 (Q): CA 57.040 57.040 58.487 -1.447 RESID 610 (Q): CB 28.928 28.928 28.841 0.087 RESID 610 (Q): H 7.996 7.996 7.788 0.208 RESID 611 (E): N 120.690 120.690 120.593 0.097 RESID 611 (E): HA 4.098 4.098 4.028 0.070 RESID 611 (E): C 177.237 177.237 179.211 -1.974 RESID 611 (E): CA 57.775 57.775 59.414 -1.639 RESID 611 (E): CB 29.854 29.854 29.262 0.592 RESID 611 (E): H 8.156 8.156 7.991 0.165 RESID 612 (Q): N 119.771 119.771 117.274 2.497 RESID 612 (Q): HA 4.186 4.186 4.289 -0.103 RESID 612 (Q): C 176.949 176.949 178.842 -1.893 RESID 612 (Q): CA 56.945 56.945 58.005 -1.060 RESID 612 (Q): CB 28.887 28.887 28.551 0.336 RESID 612 (Q): H 8.041 8.041 7.678 0.363 RESID 613 (V): N 120.724 120.724 119.281 1.443 RESID 613 (V): HA 3.901 3.901 3.728 0.173 RESID 613 (V): C 177.118 177.118 177.536 -0.418 RESID 613 (V): CA 63.714 63.714 65.564 -1.850 RESID 613 (V): CB 32.151 32.151 31.641 0.510 RESID 613 (V): H 7.857 7.857 7.361 0.496 RESID 614 (L): N 124.095 124.095 119.588 4.507 RESID 614 (L): HA 4.201 4.201 4.229 -0.028 RESID 614 (L): C 177.918 177.918 178.348 -0.430 RESID 614 (L): CA 56.032 56.032 56.694 -0.662 RESID 614 (L): CB 42.085 42.085 42.297 -0.212 RESID 614 (L): H 8.105 8.105 7.737 0.368 RESID 615 (N): N 118.783 118.783 118.743 0.040 RESID 615 (N): HA 4.548 4.548 4.410 0.138 RESID 615 (N): C 175.745 175.745 177.426 -1.681 RESID 615 (N): CA 54.125 54.125 56.675 -2.550 RESID 615 (N): CB 38.587 38.587 38.144 0.443 RESID 615 (N): H 8.282 8.282 8.534 -0.252 RESID 616 (A): N 123.857 123.857 121.833 2.024 RESID 616 (A): HA 4.223 4.223 4.223 0.000 RESID 616 (A): C 178.327 178.327 179.230 -0.903 RESID 616 (A): CA 53.280 53.280 54.326 -1.046 RESID 616 (A): CB 18.876 18.876 18.037 0.839 RESID 616 (A): H 8.098 8.098 7.639 0.459 RESID 617 (S): N 114.101 114.101 114.343 -0.242 RESID 617 (S): HA 4.337 4.337 4.274 0.063 RESID 617 (S): C 178.463 178.463 175.674 2.789 RESID 617 (S): CA 58.865 58.865 60.801 -1.936 RESID 617 (S): CB 63.659 63.659 63.441 0.218 RESID 617 (S): H 8.098 8.098 7.676 0.422 RESID 618 (R): N 122.410 122.410 118.968 3.442 RESID 618 (R): HA 4.267 4.267 4.610 -0.343 RESID 618 (R): C 175.902 175.902 175.329 0.573 RESID 618 (R): CA 56.195 56.195 54.019 2.176 RESID 618 (R): CB 30.604 30.604 30.238 0.366 RESID 618 (R): H 8.012 8.012 7.588 0.424 RESID 619 (A): N 124.555 124.555 124.397 0.158 RESID 619 (A): HA 4.228 4.228 4.237 -0.009 RESID 619 (A): C 177.455 177.455 177.190 0.265 RESID 619 (A): CA 52.491 52.491 52.388 0.103 RESID 619 (A): CB 19.203 19.203 19.124 0.079 RESID 619 (A): H 8.039 8.039 7.096 0.943 RESID 620 (K): N 121.286 121.286 116.173 5.113 RESID 620 (K): HA 4.233 4.233 4.098 0.135 RESID 620 (K): C 175.548 175.548 176.087 -0.539 RESID 620 (K): CA 56.304 56.304 57.313 -1.010 RESID 620 (K): CB 32.974 32.974 30.969 2.005 RESID 620 (K): H 8.139 8.139 8.657 -0.518 N HA C CA CB H RESID 553 (P): ----- -0.171 0.422 0.343 -0.125 ----- RESID 554 (W): -0.292 -0.276 0.662 1.364 -0.814 0.446 RESID 555 (T): -1.605 0.109 -0.046 -1.236 1.547 -0.051 RESID 556 (T): 0.269 -0.077 0.282 -1.131 0.076 0.327 RESID 557 (E): 0.871 -0.035 0.475 0.856 0.209 -0.350 RESID 558 (E): -0.455 -0.093 -0.268 0.827 1.975 0.141 RESID 559 (Q): -0.559 -0.042 -0.103 0.093 -0.737 0.289 RESID 560 (K): -0.672 -0.024 0.527 0.343 -0.252 0.205 RESID 561 (L): -0.153 -0.281 0.947 0.847 0.030 -0.377 RESID 562 (L): 1.910 -0.167 -0.936 0.218 0.057 0.457 RESID 563 (E): -0.911 -0.067 0.718 0.489 0.293 0.185 RESID 564 (Q): 0.031 -0.019 0.422 -0.326 0.278 -0.046 RESID 565 (A): 2.186 0.117 -0.890 0.713 0.938 0.675 RESID 566 (L): -0.406 -0.418 -0.876 0.777 0.554 0.038 RESID 567 (K): -4.047 -0.251 -0.532 -0.740 0.780 -0.658 RESID 568 (T): 4.238 -0.501 -1.534 0.810 -0.089 0.416 RESID 569 (Y): -2.078 0.039 ----- -0.403 0.150 0.203 RESID 570 (P): ----- 0.223 -0.314 -0.246 1.163 ----- RESID 571 (V): -1.386 -0.127 ----- 0.216 0.109 0.049 RESID 572 (N): ----- -0.268 -0.078 0.581 -1.316 ----- RESID 573 (T): 0.469 -0.280 ----- 1.497 1.600 0.363 RESID 574 (P): ----- -0.245 0.409 -0.504 -0.294 ----- RESID 575 (E): 1.131 -0.485 -0.601 1.424 -1.586 0.604 RESID 576 (R): -6.144 -0.813 0.057 0.546 1.124 -0.296 RESID 577 (W): -2.164 -0.372 -0.181 1.406 -0.357 0.082 RESID 578 (K): 3.282 -0.057 0.217 0.361 1.266 -0.471 RESID 579 (K): -0.288 -0.556 0.559 0.167 -2.323 -0.000 RESID 580 (I): 0.056 -0.418 -0.908 0.928 -0.131 0.372 RESID 581 (A): -3.085 0.152 2.631 0.209 -1.143 0.140 RESID 582 (E): 0.251 -0.336 -0.609 0.448 -0.632 0.131 RESID 583 (A): -0.070 0.012 -1.167 -1.059 -0.549 -0.311 RESID 584 (V): 3.052 -0.149 ----- 1.760 -1.060 -0.110 RESID 585 (P): ----- -0.194 0.248 0.276 -0.063 ----- RESID 586 (G): 0.238 ----- -0.503 0.020 ----- -0.074 RESID 587 (R): -2.492 0.435 0.031 -1.998 1.615 0.013 RESID 588 (T): -4.229 0.066 0.909 -0.659 2.044 0.650 RESID 589 (K): -0.146 -0.172 -0.566 1.682 0.281 0.259 RESID 590 (K): 0.027 -0.097 0.808 0.266 0.828 -0.071 RESID 591 (D): -0.121 -0.333 1.226 -0.407 1.115 -0.632 RESID 592 (C): -1.047 -0.013 -0.930 1.493 -0.302 0.387 RESID 593 (M): -0.171 -0.691 0.004 0.447 1.105 0.210 RESID 594 (K): 0.239 -0.070 -0.781 0.044 0.658 -0.064 RESID 595 (R): 0.341 -0.429 -1.160 -1.195 0.101 0.129 RESID 596 (Y): -2.149 -0.103 -1.574 -0.077 0.808 0.151 RESID 597 (K): -1.408 -0.139 0.274 -0.129 -0.234 -0.421 RESID 598 (E): -1.589 -0.108 0.253 -0.354 -0.020 -0.259 RESID 599 (L): 1.656 0.018 0.903 -0.108 -0.072 0.371 RESID 600 (V): 1.293 -0.111 0.265 0.113 1.082 0.704 RESID 601 (E): -0.840 -0.098 -0.347 -0.577 -0.169 -0.330 RESID 602 (M): 1.473 -0.009 -0.296 -0.925 -0.403 -0.264 RESID 603 (V): 2.923 0.057 0.405 -1.100 1.233 -0.143 RESID 604 (K): 0.855 -0.042 ----- -0.552 0.672 0.292 RESID 605 (A): ----- 0.089 0.002 -1.168 0.183 ----- RESID 606 (K): 1.803 0.112 -1.075 -1.478 0.015 -0.135 RESID 607 (K): 1.196 0.094 -0.974 -1.625 0.123 0.174 RESID 608 (A): 1.889 0.142 -0.279 -1.278 0.175 0.233 RESID 609 (A): 1.146 0.208 -0.648 -1.314 0.281 0.018 RESID 610 (Q): 0.267 0.089 -0.961 -1.447 0.087 0.208 RESID 611 (E): 0.097 0.070 -1.974 -1.639 0.592 0.165 RESID 612 (Q): 2.497 -0.103 -1.893 -1.060 0.336 0.363 RESID 613 (V): 1.443 0.173 -0.418 -1.850 0.510 0.496 RESID 614 (L): 4.507 -0.028 -0.430 -0.662 -0.212 0.368 RESID 615 (N): 0.040 0.138 -1.681 -2.550 0.443 -0.252 RESID 616 (A): 2.024 0.000 -0.903 -1.046 0.839 0.459 RESID 617 (S): -0.242 0.063 2.789 -1.936 0.218 0.422 RESID 618 (R): 3.442 -0.343 0.573 2.176 0.366 0.424 RESID 619 (A): 0.158 -0.009 0.265 0.103 0.079 0.943 RESID 620 (K): 5.113 0.135 -0.539 -1.010 2.005 -0.518 DATA CS_STAT_INFO N RMS: 2.031 ppm Count: 63 Average Difference: -0.222 +/- 2.035 ppm DATA CS_STAT_INFO HA RMS: 0.251 ppm Count: 70 Average Difference: 0.096 +/- 0.234 ppm DATA CS_STAT_INFO C RMS: 0.911 ppm Count: 63 Average Difference: 0.154 +/- 0.905 ppm DATA CS_STAT_INFO CA RMS: 1.034 ppm Count: 69 Average Difference: 0.154 +/- 1.030 ppm DATA CS_STAT_INFO CB RMS: 0.858 ppm Count: 68 Average Difference: -0.253 +/- 0.826 ppm DATA CS_STAT_INFO HN RMS: 0.357 ppm Count: 63 Average Difference: -0.111 +/- 0.342 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 552 (T): N 120.945 120.945 119.232 1.713 RESID 552 (T): HA 4.505 4.505 4.403 0.102 RESID 552 (T): CA 59.439 59.439 60.217 -0.778 RESID 552 (T): CB 69.599 69.599 69.280 0.319 RESID 552 (T): H 8.265 8.265 7.902 0.363 RESID 553 (P): HA 4.485 4.485 4.252 0.233 RESID 553 (P): C 176.938 176.938 176.095 0.843 RESID 553 (P): CA 63.114 63.114 61.956 1.158 RESID 553 (P): CB 32.184 32.184 32.407 -0.223 RESID 554 (W): N 124.095 124.095 120.364 3.731 RESID 554 (W): HA 4.341 4.341 4.521 -0.179 RESID 554 (W): C 178.191 178.191 176.681 1.510 RESID 554 (W): CA 58.484 58.484 57.593 0.891 RESID 554 (W): CB 28.356 28.356 28.509 -0.153 RESID 554 (W): H 8.989 8.989 8.252 0.737 RESID 555 (T): N 115.804 115.804 117.657 -1.853 RESID 555 (T): HA 4.653 4.653 4.596 0.057 RESID 555 (T): C 176.011 176.011 175.589 0.422 RESID 555 (T): CA 60.145 60.145 60.916 -0.771 RESID 555 (T): CB 71.749 71.749 70.429 1.320 RESID 555 (T): H 8.800 8.800 8.062 0.738 RESID 556 (T): N 116.791 116.791 116.019 0.772 RESID 556 (T): HA 3.934 3.934 3.947 -0.013 RESID 556 (T): C 176.992 176.992 176.416 0.576 RESID 556 (T): CA 66.329 66.329 67.400 -1.071 RESID 556 (T): CB 68.616 68.616 68.584 0.032 RESID 556 (T): H 8.866 8.866 8.555 0.311 RESID 557 (E): N 121.303 121.303 120.438 0.865 RESID 557 (E): HA 4.006 4.006 4.143 -0.137 RESID 557 (E): C 179.310 179.310 178.932 0.378 RESID 557 (E): CA 60.226 60.226 59.357 0.869 RESID 557 (E): CB 29.155 29.155 28.701 0.454 RESID 557 (E): H 8.538 8.538 8.794 -0.256 RESID 558 (E): N 119.737 119.737 119.692 0.045 RESID 558 (E): HA 3.915 3.915 4.114 -0.199 RESID 558 (E): C 178.844 178.844 179.473 -0.629 RESID 558 (E): CA 60.009 60.009 58.983 1.026 RESID 558 (E): CB 31.434 31.434 28.970 2.464 RESID 558 (E): H 7.831 7.831 7.895 -0.064 RESID 559 (Q): N 119.328 119.328 119.268 0.060 RESID 559 (Q): HA 4.117 4.117 4.132 -0.015 RESID 559 (Q): C 178.155 178.155 178.069 0.086 RESID 559 (Q): CA 59.355 59.355 58.590 0.765 RESID 559 (Q): CB 27.985 27.985 28.592 -0.607 RESID 559 (Q): H 8.608 8.608 8.354 0.254 RESID 560 (K): N 119.311 119.311 119.726 -0.415 RESID 560 (K): HA 4.105 4.105 4.185 -0.080 RESID 560 (K): C 179.880 179.880 179.203 0.677 RESID 560 (K): CA 59.737 59.737 59.115 0.622 RESID 560 (K): CB 32.061 32.061 32.083 -0.022 RESID 560 (K): H 8.000 8.000 7.690 0.310 RESID 561 (L): N 120.026 120.026 121.192 -1.166 RESID 561 (L): HA 4.126 4.126 4.122 0.004 RESID 561 (L): C 180.452 180.452 179.042 1.410 RESID 561 (L): CA 58.320 58.320 57.540 0.780 RESID 561 (L): CB 41.813 41.813 41.854 -0.041 RESID 561 (L): H 7.814 7.814 8.223 -0.409 RESID 562 (L): N 122.427 122.427 121.595 0.832 RESID 562 (L): HA 3.996 3.996 4.033 -0.037 RESID 562 (L): C 177.428 177.428 178.657 -1.229 RESID 562 (L): CA 58.429 58.429 58.510 -0.081 RESID 562 (L): CB 41.867 41.867 41.367 0.500 RESID 562 (L): H 8.374 8.374 7.972 0.402 RESID 563 (E): N 117.574 117.574 117.309 0.265 RESID 563 (E): HA 3.839 3.839 3.894 -0.055 RESID 563 (E): C 179.907 179.907 178.970 0.937 RESID 563 (E): CA 60.145 60.145 59.109 1.036 RESID 563 (E): CB 29.405 29.405 29.266 0.139 RESID 563 (E): H 8.541 8.541 7.897 0.644 RESID 564 (Q): N 117.659 117.659 119.832 -2.173 RESID 564 (Q): HA 4.003 4.003 3.983 0.020 RESID 564 (Q): C 178.490 178.490 177.598 0.892 RESID 564 (Q): CA 58.375 58.375 58.541 -0.166 RESID 564 (Q): CB 28.507 28.507 28.086 0.421 RESID 564 (Q): H 8.098 8.098 7.918 0.180 RESID 565 (A): N 125.117 125.117 121.596 3.521 RESID 565 (A): HA 4.093 4.093 4.013 0.080 RESID 565 (A): C 178.681 178.681 180.030 -1.349 RESID 565 (A): CA 55.324 55.324 54.712 0.612 RESID 565 (A): CB 19.312 19.312 18.181 1.131 RESID 565 (A): H 8.270 8.270 7.785 0.485 RESID 566 (L): N 117.217 117.217 117.396 -0.179 RESID 566 (L): HA 3.581 3.581 3.838 -0.257 RESID 566 (L): C 178.409 178.409 179.086 -0.677 RESID 566 (L): CA 57.557 57.557 56.969 0.588 RESID 566 (L): CB 42.044 42.044 41.416 0.627 RESID 566 (L): H 8.170 8.170 7.783 0.387 RESID 567 (K): N 115.429 115.429 119.981 -4.552 RESID 567 (K): HA 3.928 3.928 4.159 -0.231 RESID 567 (K): C 177.809 177.809 178.135 -0.326 RESID 567 (K): CA 57.666 57.666 58.538 -0.873 RESID 567 (K): CB 32.714 32.714 32.758 -0.044 RESID 567 (K): H 6.960 6.960 7.445 -0.485 RESID 568 (T): N 117.847 117.847 114.275 3.572 RESID 568 (T): HA 3.468 3.468 3.887 -0.419 RESID 568 (T): C 173.447 173.447 174.921 -1.474 RESID 568 (T): CA 65.620 65.620 64.989 0.631 RESID 568 (T): CB 69.080 69.080 69.087 -0.007 RESID 568 (T): H 8.024 8.024 7.787 0.237 RESID 569 (Y): N 118.409 118.409 120.411 -2.002 RESID 569 (Y): HA 4.900 4.900 4.835 0.065 RESID 569 (Y): CA 53.800 53.800 54.443 -0.643 RESID 569 (Y): CB 37.265 37.265 37.597 -0.332 RESID 569 (Y): H 7.690 7.690 7.355 0.335 RESID 570 (P): HA 4.507 4.507 4.416 0.091 RESID 570 (P): C 177.728 177.728 178.230 -0.502 RESID 570 (P): CA 62.297 62.297 62.124 0.173 RESID 570 (P): CB 33.572 33.572 33.165 0.407 RESID 571 (V): N 120.230 120.230 120.399 -0.169 RESID 571 (V): HA 3.467 3.467 3.493 -0.026 RESID 571 (V): CA 65.214 65.214 64.379 0.835 RESID 571 (V): CB 32.035 32.035 32.263 -0.228 RESID 571 (V): H 8.601 8.601 8.533 0.068 RESID 572 (N): HA 4.477 4.477 4.665 -0.188 RESID 572 (N): C 175.194 175.194 175.577 -0.383 RESID 572 (N): CA 54.180 54.180 54.196 -0.016 RESID 572 (N): CB 36.964 36.964 38.385 -1.421 RESID 573 (T): N 119.345 119.345 117.244 2.101 RESID 573 (T): HA 4.255 4.255 4.462 -0.207 RESID 573 (T): CA 62.108 62.108 61.406 0.702 RESID 573 (T): CB 70.852 70.852 69.205 1.647 RESID 573 (T): H 7.721 7.721 7.482 0.239 RESID 574 (P): HA 4.286 4.286 4.377 -0.091 RESID 574 (P): C 176.938 176.938 177.135 -0.197 RESID 574 (P): CA 63.387 63.387 64.533 -1.146 RESID 574 (P): CB 31.720 31.720 31.933 -0.213 RESID 575 (E): N 118.953 118.953 118.370 0.583 RESID 575 (E): HA 4.044 4.044 4.458 -0.414 RESID 575 (E): C 176.475 176.475 177.222 -0.747 RESID 575 (E): CA 56.958 56.958 55.442 1.516 RESID 575 (E): CB 27.321 27.321 28.322 -1.001 RESID 575 (E): H 9.066 9.066 8.532 0.534 RESID 576 (R): N 116.246 116.246 121.410 -5.164 RESID 576 (R): HA 2.953 2.953 3.881 -0.928 RESID 576 (R): C 177.319 177.319 177.312 0.007 RESID 576 (R): CA 60.962 60.962 60.039 0.923 RESID 576 (R): CB 31.107 31.107 30.070 1.036 RESID 576 (R): H 7.048 7.048 7.426 -0.378 RESID 577 (W): N 114.935 114.935 118.250 -3.315 RESID 577 (W): HA 4.066 4.066 4.472 -0.406 RESID 577 (W): C 177.782 177.782 178.319 -0.537 RESID 577 (W): CA 60.690 60.690 59.225 1.465 RESID 577 (W): CB 28.396 28.396 28.846 -0.450 RESID 577 (W): H 8.238 8.238 8.221 0.017 RESID 578 (K): N 122.682 122.682 118.943 3.739 RESID 578 (K): HA 3.976 3.976 4.050 -0.074 RESID 578 (K): C 178.872 178.872 178.941 -0.069 RESID 578 (K): CA 59.791 59.791 58.780 1.011 RESID 578 (K): CB 32.714 32.714 31.406 1.308 RESID 578 (K): H 7.686 7.686 8.247 -0.561 RESID 579 (K): N 118.732 118.732 118.995 -0.263 RESID 579 (K): HA 3.601 3.601 4.244 -0.643 RESID 579 (K): C 179.362 179.362 178.754 0.608 RESID 579 (K): CA 58.593 58.593 58.111 0.482 RESID 579 (K): CB 29.569 29.569 31.844 -2.275 RESID 579 (K): H 7.375 7.375 7.692 -0.317 RESID 580 (I): N 120.281 120.281 120.188 0.093 RESID 580 (I): HA 3.411 3.411 3.826 -0.415 RESID 580 (I): C 176.747 176.747 177.622 -0.875 RESID 580 (I): CA 65.892 65.892 64.707 1.185 RESID 580 (I): CB 37.617 37.617 37.698 -0.081 RESID 580 (I): H 8.206 8.206 7.425 0.781 RESID 581 (A): N 119.004 119.004 122.694 -3.690 RESID 581 (A): HA 4.209 4.209 4.062 0.147 RESID 581 (A): C 181.487 181.487 178.900 2.587 RESID 581 (A): CA 55.351 55.351 55.229 0.122 RESID 581 (A): CB 17.187 17.187 18.329 -1.142 RESID 581 (A): H 7.944 7.944 8.073 -0.129 RESID 582 (E): N 117.557 117.557 117.554 0.003 RESID 582 (E): HA 3.866 3.866 4.118 -0.252 RESID 582 (E): C 177.659 177.659 178.528 -0.869 RESID 582 (E): CA 58.613 58.613 58.356 0.257 RESID 582 (E): CB 29.223 29.223 29.710 -0.487 RESID 582 (E): H 7.722 7.722 7.753 -0.031 RESID 583 (A): N 120.247 120.247 120.536 -0.289 RESID 583 (A): HA 4.330 4.330 4.329 0.001 RESID 583 (A): C 176.311 176.311 177.730 -1.419 RESID 583 (A): CA 52.533 52.533 53.569 -1.036 RESID 583 (A): CB 19.414 19.414 20.506 -1.093 RESID 583 (A): H 7.486 7.486 7.609 -0.123 RESID 584 (V): N 120.230 120.230 120.119 0.111 RESID 584 (V): HA 4.422 4.422 4.570 -0.148 RESID 584 (V): CA 59.330 59.330 58.641 0.689 RESID 584 (V): CB 31.681 31.681 32.865 -1.184 RESID 584 (V): H 7.486 7.486 7.793 -0.307 RESID 585 (P): HA 4.235 4.235 4.667 -0.432 RESID 585 (P): C 178.000 178.000 178.403 -0.403 RESID 585 (P): CA 64.095 64.095 63.236 0.860 RESID 585 (P): CB 31.666 31.666 32.207 -0.541 RESID 586 (G): N 111.258 111.258 110.697 0.561 RESID 586 (G): C 174.077 174.077 174.372 -0.295 RESID 586 (G): CA 45.218 45.218 45.491 -0.273 RESID 586 (G): H 8.470 8.470 8.607 -0.137 RESID 587 (R): N 118.885 118.885 123.522 -4.637 RESID 587 (R): HA 4.888 4.888 4.509 0.379 RESID 587 (R): C 175.875 175.875 176.365 -0.490 RESID 587 (R): CA 52.327 52.327 54.264 -1.937 RESID 587 (R): CB 32.360 32.360 29.974 2.385 RESID 587 (R): H 7.588 7.588 7.762 -0.174 RESID 588 (T): N 111.905 111.905 116.504 -4.599 RESID 588 (T): HA 4.543 4.543 4.615 -0.072 RESID 588 (T): C 176.502 176.502 175.546 0.956 RESID 588 (T): CA 60.335 60.335 60.904 -0.569 RESID 588 (T): CB 72.376 72.376 70.614 1.762 RESID 588 (T): H 8.919 8.919 8.326 0.593 RESID 589 (K): N 122.529 122.529 121.413 1.116 RESID 589 (K): HA 3.936 3.936 4.194 -0.258 RESID 589 (K): C 177.945 177.945 178.536 -0.591 RESID 589 (K): CA 61.181 61.181 59.131 2.050 RESID 589 (K): CB 32.197 32.197 31.732 0.465 RESID 589 (K): H 9.076 9.076 8.785 0.291 RESID 590 (K): N 118.443 118.443 116.899 1.544 RESID 590 (K): HA 3.869 3.869 3.955 -0.086 RESID 590 (K): C 178.888 178.888 177.869 1.019 RESID 590 (K): CA 59.819 59.819 59.046 0.773 RESID 590 (K): CB 32.360 32.360 31.882 0.478 RESID 590 (K): H 8.199 8.199 8.160 0.039 RESID 591 (D): N 120.281 120.281 121.251 -0.970 RESID 591 (D): HA 4.341 4.341 4.681 -0.340 RESID 591 (D): C 179.771 179.771 178.650 1.121 RESID 591 (D): CA 57.258 57.258 56.869 0.389 RESID 591 (D): CB 41.758 41.758 40.469 1.289 RESID 591 (D): H 7.806 7.806 7.976 -0.170 RESID 592 (C): N 118.153 118.153 119.291 -1.138 RESID 592 (C): HA 4.316 4.316 4.520 -0.204 RESID 592 (C): C 175.773 175.773 176.880 -1.107 RESID 592 (C): CA 64.939 64.939 63.401 1.538 RESID 592 (C): CB 27.048 27.048 27.409 -0.361 RESID 592 (C): H 8.551 8.551 8.006 0.545 RESID 593 (M): N 119.107 119.107 119.674 -0.567 RESID 593 (M): HA 3.011 3.011 4.053 -1.042 RESID 593 (M): C 178.256 178.256 178.187 0.069 RESID 593 (M): CA 59.546 59.546 59.388 0.158 RESID 593 (M): CB 33.099 33.099 32.050 1.049 RESID 593 (M): H 8.226 8.226 8.053 0.173 RESID 594 (K): N 120.230 120.230 119.676 0.554 RESID 594 (K): HA 3.881 3.881 4.031 -0.150 RESID 594 (K): C 178.396 178.396 179.347 -0.951 RESID 594 (K): CA 59.355 59.355 59.073 0.282 RESID 594 (K): CB 32.520 32.520 31.674 0.846 RESID 594 (K): H 7.947 7.947 7.757 0.190 RESID 595 (R): N 119.498 119.498 119.941 -0.443 RESID 595 (R): HA 3.863 3.863 4.428 -0.565 RESID 595 (R): C 177.728 177.728 178.837 -1.109 RESID 595 (R): CA 56.958 56.958 58.177 -1.219 RESID 595 (R): CB 29.432 29.432 29.455 -0.023 RESID 595 (R): H 7.964 7.964 7.921 0.043 RESID 596 (Y): N 118.375 118.375 120.630 -2.255 RESID 596 (Y): HA 4.077 4.077 4.210 -0.133 RESID 596 (Y): C 176.072 176.072 177.361 -1.289 RESID 596 (Y): CA 61.219 61.219 61.102 0.117 RESID 596 (Y): CB 39.197 39.197 38.494 0.703 RESID 596 (Y): H 8.161 8.161 8.169 -0.008 RESID 597 (K): N 117.932 117.932 119.637 -1.705 RESID 597 (K): HA 3.583 3.583 3.713 -0.130 RESID 597 (K): C 178.941 178.941 178.661 0.280 RESID 597 (K): CA 59.542 59.542 59.927 -0.385 RESID 597 (K): CB 32.002 32.002 32.190 -0.188 RESID 597 (K): H 7.709 7.709 8.138 -0.429 RESID 598 (E): N 118.153 118.153 119.385 -1.232 RESID 598 (E): HA 3.867 3.867 3.999 -0.132 RESID 598 (E): C 179.389 179.389 179.223 0.166 RESID 598 (E): CA 58.974 58.974 59.391 -0.417 RESID 598 (E): CB 29.405 29.405 29.531 -0.126 RESID 598 (E): H 7.709 7.709 7.843 -0.134 RESID 599 (L): N 121.286 121.286 119.547 1.739 RESID 599 (L): HA 3.983 3.983 3.950 0.033 RESID 599 (L): C 179.658 179.658 179.049 0.609 RESID 599 (L): CA 57.775 57.775 57.787 -0.012 RESID 599 (L): CB 41.350 41.350 41.712 -0.362 RESID 599 (L): H 8.044 8.044 7.925 0.119 RESID 600 (V): N 119.583 119.583 119.036 0.547 RESID 600 (V): HA 3.486 3.486 3.431 0.055 RESID 600 (V): C 178.899 178.899 178.043 0.856 RESID 600 (V): CA 66.056 66.056 67.105 -1.049 RESID 600 (V): CB 31.570 31.570 31.173 0.397 RESID 600 (V): H 7.998 7.998 7.844 0.154 RESID 601 (E): N 119.073 119.073 118.946 0.127 RESID 601 (E): HA 3.935 3.935 3.959 -0.024 RESID 601 (E): C 178.931 178.931 179.281 -0.350 RESID 601 (E): CA 58.647 58.647 59.383 -0.736 RESID 601 (E): CB 29.037 29.037 29.517 -0.480 RESID 601 (E): H 7.795 7.795 7.643 0.152 RESID 602 (M): N 119.771 119.771 118.096 1.675 RESID 602 (M): HA 4.153 4.153 4.196 -0.043 RESID 602 (M): C 178.353 178.353 178.493 -0.140 RESID 602 (M): CA 58.484 58.484 58.999 -0.515 RESID 602 (M): CB 32.433 32.433 32.623 -0.190 RESID 602 (M): H 7.910 7.910 8.118 -0.208 RESID 603 (V): N 120.332 120.332 121.543 -1.211 RESID 603 (V): HA 3.681 3.681 3.618 0.063 RESID 603 (V): C 178.203 178.203 177.850 0.353 RESID 603 (V): CA 65.588 65.588 66.778 -1.190 RESID 603 (V): CB 31.765 31.765 31.050 0.715 RESID 603 (V): H 7.792 7.792 7.864 -0.072 RESID 604 (K): N 121.047 121.047 120.125 0.922 RESID 604 (K): HA 3.971 3.971 3.935 0.036 RESID 604 (K): CA 58.867 58.867 59.863 -0.996 RESID 604 (K): CB 32.743 32.743 32.189 0.554 RESID 604 (K): H 7.855 7.855 7.617 0.238 RESID 605 (A): HA 4.167 4.167 4.140 0.027 RESID 605 (A): C 179.644 179.644 179.259 0.385 RESID 605 (A): CA 54.071 54.071 54.898 -0.827 RESID 605 (A): CB 18.386 18.386 18.170 0.216 RESID 606 (K): N 120.077 120.077 119.277 0.800 RESID 606 (K): HA 4.092 4.092 3.991 0.101 RESID 606 (K): C 178.218 178.218 178.957 -0.739 RESID 606 (K): CA 57.993 57.993 59.623 -1.630 RESID 606 (K): CB 32.333 32.333 32.484 -0.151 RESID 606 (K): H 7.967 7.967 8.008 -0.041 RESID 607 (K): N 120.979 120.979 118.390 2.589 RESID 607 (K): HA 4.105 4.105 4.104 0.001 RESID 607 (K): C 177.864 177.864 179.085 -1.221 RESID 607 (K): CA 57.993 57.993 58.358 -0.365 RESID 607 (K): CB 32.496 32.496 31.882 0.614 RESID 607 (K): H 8.013 8.013 7.749 0.264 RESID 608 (A): N 122.801 122.801 122.392 0.409 RESID 608 (A): HA 4.160 4.160 4.070 0.090 RESID 608 (A): C 179.035 179.035 178.968 0.067 RESID 608 (A): CA 53.744 53.744 55.074 -1.330 RESID 608 (A): CB 18.440 18.440 18.175 0.265 RESID 608 (A): H 8.034 8.034 7.595 0.439 RESID 609 (A): N 121.524 121.524 120.990 0.534 RESID 609 (A): HA 4.194 4.194 4.302 -0.108 RESID 609 (A): C 179.062 179.062 179.553 -0.491 RESID 609 (A): CA 53.635 53.635 54.475 -0.840 RESID 609 (A): CB 18.495 18.495 18.458 0.037 RESID 609 (A): H 7.930 7.930 8.045 -0.115 RESID 610 (Q): N 118.289 118.289 118.535 -0.246 RESID 610 (Q): HA 4.149 4.149 4.038 0.111 RESID 610 (Q): C 177.230 177.230 178.108 -0.878 RESID 610 (Q): CA 57.040 57.040 58.666 -1.627 RESID 610 (Q): CB 28.928 28.928 28.333 0.595 RESID 610 (Q): H 7.996 7.996 8.044 -0.048 RESID 611 (E): N 120.690 120.690 119.307 1.383 RESID 611 (E): HA 4.098 4.098 4.034 0.064 RESID 611 (E): C 177.237 177.237 179.038 -1.801 RESID 611 (E): CA 57.775 57.775 59.607 -1.832 RESID 611 (E): CB 29.854 29.854 29.486 0.368 RESID 611 (E): H 8.156 8.156 7.911 0.245 RESID 612 (Q): N 119.771 119.771 118.663 1.108 RESID 612 (Q): HA 4.186 4.186 4.138 0.048 RESID 612 (Q): C 176.949 176.949 178.931 -1.982 RESID 612 (Q): CA 56.945 56.945 58.508 -1.563 RESID 612 (Q): CB 28.887 28.887 28.916 -0.029 RESID 612 (Q): H 8.041 8.041 7.653 0.388 RESID 613 (V): N 120.724 120.724 121.215 -0.491 RESID 613 (V): HA 3.901 3.901 3.647 0.254 RESID 613 (V): C 177.118 177.118 177.842 -0.724 RESID 613 (V): CA 63.714 63.714 66.302 -2.588 RESID 613 (V): CB 32.151 32.151 31.550 0.601 RESID 613 (V): H 7.857 7.857 7.943 -0.086 RESID 614 (L): N 124.095 124.095 120.676 3.419 RESID 614 (L): HA 4.201 4.201 3.986 0.215 RESID 614 (L): C 177.918 177.918 178.553 -0.635 RESID 614 (L): CA 56.032 56.032 58.140 -2.108 RESID 614 (L): CB 42.085 42.085 41.066 1.019 RESID 614 (L): H 8.105 8.105 8.088 0.017 RESID 615 (N): N 118.783 118.783 118.048 0.735 RESID 615 (N): HA 4.548 4.548 4.488 0.060 RESID 615 (N): C 175.745 175.745 177.727 -1.982 RESID 615 (N): CA 54.125 54.125 56.031 -1.906 RESID 615 (N): CB 38.587 38.587 38.360 0.227 RESID 615 (N): H 8.282 8.282 8.233 0.049 RESID 616 (A): N 123.857 123.857 121.630 2.227 RESID 616 (A): HA 4.223 4.223 4.075 0.148 RESID 616 (A): C 178.327 178.327 179.066 -0.739 RESID 616 (A): CA 53.280 53.280 54.729 -1.449 RESID 616 (A): CB 18.876 18.876 18.321 0.555 RESID 616 (A): H 8.098 8.098 7.868 0.230 RESID 617 (S): N 114.101 114.101 113.540 0.561 RESID 617 (S): HA 4.337 4.337 4.257 0.080 RESID 617 (S): C 178.463 178.463 176.918 1.545 RESID 617 (S): CA 58.865 58.865 60.843 -1.978 RESID 617 (S): CB 63.659 63.659 63.234 0.425 RESID 617 (S): H 8.098 8.098 7.676 0.422 RESID 618 (R): N 122.410 122.410 119.175 3.235 RESID 618 (R): HA 4.267 4.267 4.326 -0.059 RESID 618 (R): C 175.902 175.902 176.484 -0.582 RESID 618 (R): CA 56.195 56.195 55.809 0.385 RESID 618 (R): CB 30.604 30.604 30.521 0.083 RESID 618 (R): H 8.012 8.012 7.862 0.150 RESID 619 (A): N 124.555 124.555 122.743 1.812 RESID 619 (A): HA 4.228 4.228 4.544 -0.316 RESID 619 (A): C 177.455 177.455 175.703 1.752 RESID 619 (A): CA 52.491 52.491 50.987 1.504 RESID 619 (A): CB 19.203 19.203 19.243 -0.040 RESID 619 (A): H 8.039 8.039 7.599 0.440 RESID 620 (K): N 121.286 121.286 122.004 -0.718 RESID 620 (K): HA 4.233 4.233 4.271 -0.038 RESID 620 (K): C 175.548 175.548 176.060 -0.512 RESID 620 (K): CA 56.304 56.304 55.715 0.589 RESID 620 (K): CB 32.974 32.974 31.468 1.506 RESID 620 (K): H 8.139 8.139 8.260 -0.121 N HA C CA CB H RESID 553 (P): ----- 0.233 0.843 1.158 -0.223 ----- RESID 554 (W): 3.731 -0.179 1.510 0.891 -0.153 0.737 RESID 555 (T): -1.853 0.057 0.422 -0.771 1.320 0.738 RESID 556 (T): 0.772 -0.013 0.576 -1.071 0.032 0.311 RESID 557 (E): 0.865 -0.137 0.378 0.869 0.454 -0.256 RESID 558 (E): 0.045 -0.199 -0.629 1.026 2.464 -0.064 RESID 559 (Q): 0.060 -0.015 0.086 0.765 -0.607 0.254 RESID 560 (K): -0.415 -0.080 0.677 0.622 -0.022 0.310 RESID 561 (L): -1.166 0.004 1.410 0.780 -0.041 -0.409 RESID 562 (L): 0.832 -0.037 -1.229 -0.081 0.500 0.402 RESID 563 (E): 0.265 -0.055 0.937 1.036 0.139 0.644 RESID 564 (Q): -2.173 0.020 0.892 -0.166 0.421 0.180 RESID 565 (A): 3.521 0.080 -1.349 0.612 1.131 0.485 RESID 566 (L): -0.179 -0.257 -0.677 0.588 0.627 0.387 RESID 567 (K): -4.552 -0.231 -0.326 -0.873 -0.044 -0.485 RESID 568 (T): 3.572 -0.419 -1.474 0.631 -0.007 0.237 RESID 569 (Y): -2.002 0.065 ----- -0.643 -0.332 0.335 RESID 570 (P): ----- 0.091 -0.502 0.173 0.407 ----- RESID 571 (V): -0.169 -0.026 ----- 0.835 -0.228 0.068 RESID 572 (N): ----- -0.188 -0.383 -0.016 -1.421 ----- RESID 573 (T): 2.101 -0.207 ----- 0.702 1.647 0.239 RESID 574 (P): ----- -0.091 -0.197 -1.146 -0.213 ----- RESID 575 (E): 0.583 -0.414 -0.747 1.516 -1.001 0.534 RESID 576 (R): -5.164 -0.928 0.007 0.923 1.036 -0.378 RESID 577 (W): -3.315 -0.406 -0.537 1.465 -0.450 0.017 RESID 578 (K): 3.739 -0.074 -0.069 1.011 1.308 -0.561 RESID 579 (K): -0.263 -0.643 0.608 0.482 -2.275 -0.317 RESID 580 (I): 0.093 -0.415 -0.875 1.185 -0.081 0.781 RESID 581 (A): -3.690 0.147 2.587 0.122 -1.142 -0.129 RESID 582 (E): 0.003 -0.252 -0.869 0.257 -0.487 -0.031 RESID 583 (A): -0.289 0.001 -1.419 -1.036 -1.093 -0.123 RESID 584 (V): 0.111 -0.148 ----- 0.689 -1.184 -0.307 RESID 585 (P): ----- -0.432 -0.403 0.860 -0.541 ----- RESID 586 (G): 0.561 ----- -0.295 -0.273 ----- -0.137 RESID 587 (R): -4.637 0.379 -0.490 -1.937 2.385 -0.174 RESID 588 (T): -4.599 -0.072 0.956 -0.569 1.762 0.593 RESID 589 (K): 1.116 -0.258 -0.591 2.050 0.465 0.291 RESID 590 (K): 1.544 -0.086 1.019 0.773 0.478 0.039 RESID 591 (D): -0.970 -0.340 1.121 0.389 1.289 -0.170 RESID 592 (C): -1.138 -0.204 -1.107 1.538 -0.361 0.545 RESID 593 (M): -0.567 -1.042 0.069 0.158 1.049 0.173 RESID 594 (K): 0.554 -0.150 -0.951 0.282 0.846 0.190 RESID 595 (R): -0.443 -0.565 -1.109 -1.219 -0.023 0.043 RESID 596 (Y): -2.255 -0.133 -1.289 0.117 0.703 -0.008 RESID 597 (K): -1.705 -0.130 0.280 -0.385 -0.188 -0.429 RESID 598 (E): -1.232 -0.132 0.166 -0.417 -0.126 -0.134 RESID 599 (L): 1.739 0.033 0.609 -0.012 -0.362 0.119 RESID 600 (V): 0.547 0.055 0.856 -1.049 0.397 0.154 RESID 601 (E): 0.127 -0.024 -0.350 -0.736 -0.480 0.152 RESID 602 (M): 1.675 -0.043 -0.140 -0.515 -0.190 -0.208 RESID 603 (V): -1.211 0.063 0.353 -1.190 0.715 -0.072 RESID 604 (K): 0.922 0.036 ----- -0.996 0.554 0.238 RESID 605 (A): ----- 0.027 0.385 -0.827 0.216 ----- RESID 606 (K): 0.800 0.101 -0.739 -1.630 -0.151 -0.041 RESID 607 (K): 2.589 0.001 -1.221 -0.365 0.614 0.264 RESID 608 (A): 0.409 0.090 0.067 -1.330 0.265 0.439 RESID 609 (A): 0.534 -0.108 -0.491 -0.840 0.037 -0.115 RESID 610 (Q): -0.246 0.111 -0.878 -1.627 0.595 -0.048 RESID 611 (E): 1.383 0.064 -1.801 -1.832 0.368 0.245 RESID 612 (Q): 1.108 0.048 -1.982 -1.563 -0.029 0.388 RESID 613 (V): -0.491 0.254 -0.724 -2.588 0.601 -0.086 RESID 614 (L): 3.419 0.215 -0.635 -2.108 1.019 0.017 RESID 615 (N): 0.735 0.060 -1.982 -1.906 0.227 0.049 RESID 616 (A): 2.227 0.148 -0.739 -1.449 0.555 0.230 RESID 617 (S): 0.561 0.080 1.545 -1.978 0.425 0.422 RESID 618 (R): 3.235 -0.059 -0.582 0.385 0.083 0.150 RESID 619 (A): 1.812 -0.316 1.752 1.504 -0.040 0.440 RESID 620 (K): -0.718 -0.038 -0.512 0.589 1.506 -0.121 DATA CS_STAT_INFO N RMS: 2.029 ppm Count: 63 Average Difference: -0.066 +/- 2.044 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 70 Average Difference: 0.093 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 0.964 ppm Count: 63 Average Difference: 0.162 +/- 0.958 ppm DATA CS_STAT_INFO CA RMS: 1.075 ppm Count: 69 Average Difference: 0.130 +/- 1.075 ppm DATA CS_STAT_INFO CB RMS: 0.852 ppm Count: 68 Average Difference: -0.227 +/- 0.827 ppm DATA CS_STAT_INFO HN RMS: 0.332 ppm Count: 63 Average Difference: -0.117 +/- 0.314 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 552 (T): N 120.945 120.945 121.241 -0.296 RESID 552 (T): HA 4.505 4.505 4.451 0.054 RESID 552 (T): CA 59.439 59.439 58.339 1.100 RESID 552 (T): CB 69.599 69.599 68.989 0.610 RESID 552 (T): H 8.265 8.265 8.172 0.093 RESID 553 (P): HA 4.485 4.485 4.068 0.417 RESID 553 (P): C 176.938 176.938 176.205 0.733 RESID 553 (P): CA 63.114 63.114 62.267 0.847 RESID 553 (P): CB 32.184 32.184 32.199 -0.015 RESID 554 (W): N 124.095 124.095 124.340 -0.245 RESID 554 (W): HA 4.341 4.341 4.593 -0.252 RESID 554 (W): C 178.191 178.191 176.592 1.599 RESID 554 (W): CA 58.484 58.484 56.233 2.251 RESID 554 (W): CB 28.356 28.356 27.964 0.392 RESID 554 (W): H 8.989 8.989 8.199 0.790 RESID 555 (T): N 115.804 115.804 116.291 -0.487 RESID 555 (T): HA 4.653 4.653 4.577 0.076 RESID 555 (T): C 176.011 176.011 175.762 0.249 RESID 555 (T): CA 60.145 60.145 61.249 -1.104 RESID 555 (T): CB 71.749 71.749 70.492 1.258 RESID 555 (T): H 8.800 8.800 7.921 0.879 RESID 556 (T): N 116.791 116.791 117.097 -0.306 RESID 556 (T): HA 3.934 3.934 4.007 -0.073 RESID 556 (T): C 176.992 176.992 176.393 0.599 RESID 556 (T): CA 66.329 66.329 66.486 -0.157 RESID 556 (T): CB 68.616 68.616 68.694 -0.078 RESID 556 (T): H 8.866 8.866 8.607 0.259 RESID 557 (E): N 121.303 121.303 119.911 1.392 RESID 557 (E): HA 4.006 4.006 4.122 -0.116 RESID 557 (E): C 179.310 179.310 178.641 0.669 RESID 557 (E): CA 60.226 60.226 59.424 0.802 RESID 557 (E): CB 29.155 29.155 28.526 0.630 RESID 557 (E): H 8.538 8.538 8.838 -0.300 RESID 558 (E): N 119.737 119.737 119.689 0.048 RESID 558 (E): HA 3.915 3.915 4.275 -0.360 RESID 558 (E): C 178.844 178.844 178.844 0.000 RESID 558 (E): CA 60.009 60.009 58.950 1.059 RESID 558 (E): CB 31.434 31.434 29.220 2.214 RESID 558 (E): H 7.831 7.831 7.833 -0.002 RESID 559 (Q): N 119.328 119.328 119.979 -0.651 RESID 559 (Q): HA 4.117 4.117 4.138 -0.021 RESID 559 (Q): C 178.155 178.155 177.979 0.176 RESID 559 (Q): CA 59.355 59.355 58.872 0.483 RESID 559 (Q): CB 27.985 27.985 28.800 -0.815 RESID 559 (Q): H 8.608 8.608 8.351 0.257 RESID 560 (K): N 119.311 119.311 119.001 0.310 RESID 560 (K): HA 4.105 4.105 4.143 -0.038 RESID 560 (K): C 179.880 179.880 179.317 0.563 RESID 560 (K): CA 59.737 59.737 59.183 0.554 RESID 560 (K): CB 32.061 32.061 31.827 0.234 RESID 560 (K): H 8.000 8.000 7.843 0.157 RESID 561 (L): N 120.026 120.026 120.172 -0.146 RESID 561 (L): HA 4.126 4.126 4.208 -0.082 RESID 561 (L): C 180.452 180.452 178.601 1.851 RESID 561 (L): CA 58.320 58.320 56.889 1.431 RESID 561 (L): CB 41.813 41.813 41.901 -0.088 RESID 561 (L): H 7.814 7.814 7.438 0.376 RESID 562 (L): N 122.427 122.427 121.934 0.493 RESID 562 (L): HA 3.996 3.996 4.023 -0.027 RESID 562 (L): C 177.428 177.428 178.779 -1.351 RESID 562 (L): CA 58.429 58.429 58.513 -0.084 RESID 562 (L): CB 41.867 41.867 41.212 0.655 RESID 562 (L): H 8.374 8.374 8.127 0.247 RESID 563 (E): N 117.574 117.574 118.292 -0.718 RESID 563 (E): HA 3.839 3.839 3.931 -0.092 RESID 563 (E): C 179.907 179.907 178.962 0.945 RESID 563 (E): CA 60.145 60.145 59.734 0.411 RESID 563 (E): CB 29.405 29.405 29.238 0.167 RESID 563 (E): H 8.541 8.541 8.186 0.355 RESID 564 (Q): N 117.659 117.659 119.288 -1.629 RESID 564 (Q): HA 4.003 4.003 4.020 -0.017 RESID 564 (Q): C 178.490 178.490 178.138 0.352 RESID 564 (Q): CA 58.375 58.375 58.879 -0.504 RESID 564 (Q): CB 28.507 28.507 28.612 -0.105 RESID 564 (Q): H 8.098 8.098 7.906 0.192 RESID 565 (A): N 125.117 125.117 121.609 3.508 RESID 565 (A): HA 4.093 4.093 4.075 0.018 RESID 565 (A): C 178.681 178.681 179.835 -1.154 RESID 565 (A): CA 55.324 55.324 54.699 0.625 RESID 565 (A): CB 19.312 19.312 18.308 1.004 RESID 565 (A): H 8.270 8.270 7.837 0.433 RESID 566 (L): N 117.217 117.217 118.543 -1.326 RESID 566 (L): HA 3.581 3.581 3.934 -0.353 RESID 566 (L): C 178.409 178.409 179.357 -0.948 RESID 566 (L): CA 57.557 57.557 57.031 0.526 RESID 566 (L): CB 42.044 42.044 41.536 0.508 RESID 566 (L): H 8.170 8.170 7.973 0.197 RESID 567 (K): N 115.429 115.429 119.159 -3.730 RESID 567 (K): HA 3.928 3.928 4.171 -0.243 RESID 567 (K): C 177.809 177.809 178.426 -0.617 RESID 567 (K): CA 57.666 57.666 58.414 -0.748 RESID 567 (K): CB 32.714 32.714 31.799 0.915 RESID 567 (K): H 6.960 6.960 7.934 -0.974 RESID 568 (T): N 117.847 117.847 115.383 2.464 RESID 568 (T): HA 3.468 3.468 3.890 -0.422 RESID 568 (T): C 173.447 173.447 174.641 -1.194 RESID 568 (T): CA 65.620 65.620 65.287 0.333 RESID 568 (T): CB 69.080 69.080 69.200 -0.120 RESID 568 (T): H 8.024 8.024 7.791 0.233 RESID 569 (Y): N 118.409 118.409 121.089 -2.680 RESID 569 (Y): HA 4.900 4.900 4.752 0.148 RESID 569 (Y): CA 53.800 53.800 55.227 -1.427 RESID 569 (Y): CB 37.265 37.265 37.181 0.084 RESID 569 (Y): H 7.690 7.690 7.452 0.238 RESID 570 (P): HA 4.507 4.507 4.285 0.222 RESID 570 (P): C 177.728 177.728 177.983 -0.255 RESID 570 (P): CA 62.297 62.297 62.660 -0.363 RESID 570 (P): CB 33.572 33.572 32.380 1.192 RESID 571 (V): N 120.230 120.230 121.336 -1.106 RESID 571 (V): HA 3.467 3.467 3.620 -0.153 RESID 571 (V): CA 65.214 65.214 64.798 0.416 RESID 571 (V): CB 32.035 32.035 31.886 0.149 RESID 571 (V): H 8.601 8.601 8.542 0.059 RESID 572 (N): HA 4.477 4.477 4.715 -0.238 RESID 572 (N): C 175.194 175.194 175.524 -0.330 RESID 572 (N): CA 54.180 54.180 53.901 0.279 RESID 572 (N): CB 36.964 36.964 38.230 -1.266 RESID 573 (T): N 119.345 119.345 119.062 0.283 RESID 573 (T): HA 4.255 4.255 4.550 -0.295 RESID 573 (T): CA 62.108 62.108 61.747 0.361 RESID 573 (T): CB 70.852 70.852 68.875 1.977 RESID 573 (T): H 7.721 7.721 7.424 0.297 RESID 574 (P): HA 4.286 4.286 4.450 -0.164 RESID 574 (P): C 176.938 176.938 177.165 -0.227 RESID 574 (P): CA 63.387 63.387 64.511 -1.124 RESID 574 (P): CB 31.720 31.720 32.073 -0.353 RESID 575 (E): N 118.953 118.953 117.140 1.813 RESID 575 (E): HA 4.044 4.044 4.384 -0.340 RESID 575 (E): C 176.475 176.475 177.575 -1.100 RESID 575 (E): CA 56.958 56.958 55.781 1.177 RESID 575 (E): CB 27.321 27.321 28.716 -1.395 RESID 575 (E): H 9.066 9.066 8.516 0.550 RESID 576 (R): N 116.246 116.246 121.389 -5.143 RESID 576 (R): HA 2.953 2.953 3.609 -0.656 RESID 576 (R): C 177.319 177.319 177.264 0.055 RESID 576 (R): CA 60.962 60.962 60.216 0.746 RESID 576 (R): CB 31.107 31.107 29.974 1.133 RESID 576 (R): H 7.048 7.048 7.395 -0.347 RESID 577 (W): N 114.935 114.935 117.419 -2.484 RESID 577 (W): HA 4.066 4.066 4.466 -0.400 RESID 577 (W): C 177.782 177.782 178.539 -0.757 RESID 577 (W): CA 60.690 60.690 59.236 1.454 RESID 577 (W): CB 28.396 28.396 28.791 -0.395 RESID 577 (W): H 8.238 8.238 8.051 0.187 RESID 578 (K): N 122.682 122.682 119.001 3.681 RESID 578 (K): HA 3.976 3.976 4.042 -0.066 RESID 578 (K): C 178.872 178.872 178.912 -0.040 RESID 578 (K): CA 59.791 59.791 58.734 1.057 RESID 578 (K): CB 32.714 32.714 31.451 1.263 RESID 578 (K): H 7.686 7.686 8.286 -0.600 RESID 579 (K): N 118.732 118.732 119.264 -0.532 RESID 579 (K): HA 3.601 3.601 4.313 -0.712 RESID 579 (K): C 179.362 179.362 179.067 0.295 RESID 579 (K): CA 58.593 58.593 58.294 0.299 RESID 579 (K): CB 29.569 29.569 31.925 -2.356 RESID 579 (K): H 7.375 7.375 7.644 -0.269 RESID 580 (I): N 120.281 120.281 120.013 0.268 RESID 580 (I): HA 3.411 3.411 3.871 -0.460 RESID 580 (I): C 176.747 176.747 177.524 -0.777 RESID 580 (I): CA 65.892 65.892 64.496 1.396 RESID 580 (I): CB 37.617 37.617 37.799 -0.182 RESID 580 (I): H 8.206 8.206 7.960 0.246 RESID 581 (A): N 119.004 119.004 122.952 -3.948 RESID 581 (A): HA 4.209 4.209 4.083 0.126 RESID 581 (A): C 181.487 181.487 178.907 2.580 RESID 581 (A): CA 55.351 55.351 55.134 0.217 RESID 581 (A): CB 17.187 17.187 18.340 -1.153 RESID 581 (A): H 7.944 7.944 7.794 0.150 RESID 582 (E): N 117.557 117.557 117.807 -0.250 RESID 582 (E): HA 3.866 3.866 4.133 -0.267 RESID 582 (E): C 177.659 177.659 178.590 -0.931 RESID 582 (E): CA 58.613 58.613 58.328 0.285 RESID 582 (E): CB 29.223 29.223 29.750 -0.527 RESID 582 (E): H 7.722 7.722 7.778 -0.056 RESID 583 (A): N 120.247 120.247 120.594 -0.347 RESID 583 (A): HA 4.330 4.330 4.247 0.083 RESID 583 (A): C 176.311 176.311 177.656 -1.345 RESID 583 (A): CA 52.533 52.533 53.664 -1.131 RESID 583 (A): CB 19.414 19.414 20.214 -0.800 RESID 583 (A): H 7.486 7.486 7.620 -0.134 RESID 584 (V): N 120.230 120.230 118.331 1.899 RESID 584 (V): HA 4.422 4.422 4.554 -0.132 RESID 584 (V): CA 59.330 59.330 59.064 0.266 RESID 584 (V): CB 31.681 31.681 33.041 -1.360 RESID 584 (V): H 7.486 7.486 7.586 -0.100 RESID 585 (P): HA 4.235 4.235 4.708 -0.473 RESID 585 (P): C 178.000 178.000 177.910 0.090 RESID 585 (P): CA 64.095 64.095 63.317 0.778 RESID 585 (P): CB 31.666 31.666 32.250 -0.584 RESID 586 (G): N 111.258 111.258 108.116 3.142 RESID 586 (G): C 174.077 174.077 173.940 0.137 RESID 586 (G): CA 45.218 45.218 45.120 0.098 RESID 586 (G): H 8.470 8.470 8.648 -0.178 RESID 587 (R): N 118.885 118.885 119.532 -0.647 RESID 587 (R): HA 4.888 4.888 4.466 0.422 RESID 587 (R): C 175.875 175.875 174.837 1.038 RESID 587 (R): CA 52.327 52.327 53.174 -0.847 RESID 587 (R): CB 32.360 32.360 32.318 0.042 RESID 587 (R): H 7.588 7.588 7.520 0.068 RESID 588 (T): N 111.905 111.905 114.139 -2.234 RESID 588 (T): HA 4.543 4.543 4.531 0.012 RESID 588 (T): C 176.502 176.502 175.496 1.006 RESID 588 (T): CA 60.335 60.335 60.691 -0.356 RESID 588 (T): CB 72.376 72.376 70.349 2.027 RESID 588 (T): H 8.919 8.919 8.244 0.675 RESID 589 (K): N 122.529 122.529 122.729 -0.200 RESID 589 (K): HA 3.936 3.936 4.141 -0.205 RESID 589 (K): C 177.945 177.945 178.335 -0.390 RESID 589 (K): CA 61.181 61.181 59.903 1.278 RESID 589 (K): CB 32.197 32.197 31.855 0.342 RESID 589 (K): H 9.076 9.076 8.755 0.321 RESID 590 (K): N 118.443 118.443 117.224 1.219 RESID 590 (K): HA 3.869 3.869 3.998 -0.129 RESID 590 (K): C 178.888 178.888 178.213 0.675 RESID 590 (K): CA 59.819 59.819 58.989 0.830 RESID 590 (K): CB 32.360 32.360 31.861 0.499 RESID 590 (K): H 8.199 8.199 8.171 0.028 RESID 591 (D): N 120.281 120.281 121.589 -1.308 RESID 591 (D): HA 4.341 4.341 4.712 -0.371 RESID 591 (D): C 179.771 179.771 178.733 1.038 RESID 591 (D): CA 57.258 57.258 57.543 -0.285 RESID 591 (D): CB 41.758 41.758 41.000 0.758 RESID 591 (D): H 7.806 7.806 7.754 0.052 RESID 592 (C): N 118.153 118.153 119.398 -1.245 RESID 592 (C): HA 4.316 4.316 4.374 -0.058 RESID 592 (C): C 175.773 175.773 176.940 -1.167 RESID 592 (C): CA 64.939 64.939 63.495 1.444 RESID 592 (C): CB 27.048 27.048 27.421 -0.373 RESID 592 (C): H 8.551 8.551 8.117 0.434 RESID 593 (M): N 119.107 119.107 119.056 0.051 RESID 593 (M): HA 3.011 3.011 3.835 -0.824 RESID 593 (M): C 178.256 178.256 178.234 0.022 RESID 593 (M): CA 59.546 59.546 59.259 0.287 RESID 593 (M): CB 33.099 33.099 31.963 1.136 RESID 593 (M): H 8.226 8.226 8.117 0.109 RESID 594 (K): N 120.230 120.230 119.572 0.658 RESID 594 (K): HA 3.881 3.881 3.989 -0.108 RESID 594 (K): C 178.396 178.396 178.836 -0.440 RESID 594 (K): CA 59.355 59.355 59.441 -0.087 RESID 594 (K): CB 32.520 32.520 32.252 0.268 RESID 594 (K): H 7.947 7.947 8.048 -0.101 RESID 595 (R): N 119.498 119.498 119.278 0.220 RESID 595 (R): HA 3.863 3.863 4.019 -0.156 RESID 595 (R): C 177.728 177.728 178.444 -0.716 RESID 595 (R): CA 56.958 56.958 58.308 -1.350 RESID 595 (R): CB 29.432 29.432 29.303 0.129 RESID 595 (R): H 7.964 7.964 7.976 -0.012 RESID 596 (Y): N 118.375 118.375 120.701 -2.326 RESID 596 (Y): HA 4.077 4.077 4.204 -0.127 RESID 596 (Y): C 176.072 176.072 177.302 -1.230 RESID 596 (Y): CA 61.219 61.219 60.857 0.362 RESID 596 (Y): CB 39.197 39.197 38.246 0.951 RESID 596 (Y): H 8.161 8.161 8.266 -0.105 RESID 597 (K): N 117.932 117.932 120.400 -2.468 RESID 597 (K): HA 3.583 3.583 3.786 -0.203 RESID 597 (K): C 178.941 178.941 178.716 0.225 RESID 597 (K): CA 59.542 59.542 59.743 -0.201 RESID 597 (K): CB 32.002 32.002 32.325 -0.323 RESID 597 (K): H 7.709 7.709 7.977 -0.268 RESID 598 (E): N 118.153 118.153 119.001 -0.848 RESID 598 (E): HA 3.867 3.867 3.974 -0.107 RESID 598 (E): C 179.389 179.389 179.324 0.065 RESID 598 (E): CA 58.974 58.974 59.280 -0.306 RESID 598 (E): CB 29.405 29.405 29.213 0.192 RESID 598 (E): H 7.709 7.709 7.847 -0.138 RESID 599 (L): N 121.286 121.286 119.573 1.713 RESID 599 (L): HA 3.983 3.983 3.978 0.005 RESID 599 (L): C 179.658 179.658 179.120 0.538 RESID 599 (L): CA 57.775 57.775 57.858 -0.083 RESID 599 (L): CB 41.350 41.350 41.737 -0.387 RESID 599 (L): H 8.044 8.044 7.883 0.161 RESID 600 (V): N 119.583 119.583 119.227 0.356 RESID 600 (V): HA 3.486 3.486 3.414 0.072 RESID 600 (V): C 178.899 178.899 178.269 0.630 RESID 600 (V): CA 66.056 66.056 66.662 -0.606 RESID 600 (V): CB 31.570 31.570 31.314 0.256 RESID 600 (V): H 7.998 7.998 7.539 0.459 RESID 601 (E): N 119.073 119.073 119.335 -0.262 RESID 601 (E): HA 3.935 3.935 4.014 -0.079 RESID 601 (E): C 178.931 178.931 179.168 -0.237 RESID 601 (E): CA 58.647 58.647 59.169 -0.522 RESID 601 (E): CB 29.037 29.037 29.067 -0.030 RESID 601 (E): H 7.795 7.795 8.150 -0.355 RESID 602 (M): N 119.771 119.771 118.844 0.927 RESID 602 (M): HA 4.153 4.153 4.183 -0.030 RESID 602 (M): C 178.353 178.353 178.388 -0.035 RESID 602 (M): CA 58.484 58.484 59.258 -0.774 RESID 602 (M): CB 32.433 32.433 32.836 -0.403 RESID 602 (M): H 7.910 7.910 7.850 0.060 RESID 603 (V): N 120.332 120.332 120.277 0.055 RESID 603 (V): HA 3.681 3.681 3.564 0.117 RESID 603 (V): C 178.203 178.203 177.948 0.255 RESID 603 (V): CA 65.588 65.588 66.896 -1.308 RESID 603 (V): CB 31.765 31.765 30.891 0.874 RESID 603 (V): H 7.792 7.792 8.124 -0.332 RESID 604 (K): N 121.047 121.047 118.783 2.264 RESID 604 (K): HA 3.971 3.971 4.046 -0.075 RESID 604 (K): CA 58.867 58.867 59.439 -0.572 RESID 604 (K): CB 32.743 32.743 31.799 0.944 RESID 604 (K): H 7.855 7.855 8.133 -0.278 RESID 605 (A): HA 4.167 4.167 4.112 0.055 RESID 605 (A): C 179.644 179.644 179.715 -0.071 RESID 605 (A): CA 54.071 54.071 54.957 -0.886 RESID 605 (A): CB 18.386 18.386 18.240 0.146 RESID 606 (K): N 120.077 120.077 118.613 1.464 RESID 606 (K): HA 4.092 4.092 3.985 0.107 RESID 606 (K): C 178.218 178.218 179.139 -0.921 RESID 606 (K): CA 57.993 57.993 59.401 -1.408 RESID 606 (K): CB 32.333 32.333 32.622 -0.289 RESID 606 (K): H 7.967 7.967 7.983 -0.016 RESID 607 (K): N 120.979 120.979 119.065 1.914 RESID 607 (K): HA 4.105 4.105 4.151 -0.046 RESID 607 (K): C 177.864 177.864 178.493 -0.629 RESID 607 (K): CA 57.993 57.993 58.900 -0.907 RESID 607 (K): CB 32.496 32.496 31.685 0.811 RESID 607 (K): H 8.013 8.013 7.956 0.057 RESID 608 (A): N 122.801 122.801 121.617 1.184 RESID 608 (A): HA 4.160 4.160 4.163 -0.003 RESID 608 (A): C 179.035 179.035 179.137 -0.102 RESID 608 (A): CA 53.744 53.744 54.540 -0.796 RESID 608 (A): CB 18.440 18.440 18.136 0.304 RESID 608 (A): H 8.034 8.034 7.757 0.277 RESID 609 (A): N 121.524 121.524 120.947 0.577 RESID 609 (A): HA 4.194 4.194 4.090 0.104 RESID 609 (A): C 179.062 179.062 179.219 -0.157 RESID 609 (A): CA 53.635 53.635 54.476 -0.841 RESID 609 (A): CB 18.495 18.495 18.204 0.291 RESID 609 (A): H 7.930 7.930 7.729 0.201 RESID 610 (Q): N 118.289 118.289 118.084 0.205 RESID 610 (Q): HA 4.149 4.149 4.137 0.012 RESID 610 (Q): C 177.230 177.230 177.939 -0.709 RESID 610 (Q): CA 57.040 57.040 58.408 -1.368 RESID 610 (Q): CB 28.928 28.928 29.029 -0.101 RESID 610 (Q): H 7.996 7.996 7.620 0.376 RESID 611 (E): N 120.690 120.690 119.688 1.002 RESID 611 (E): HA 4.098 4.098 4.018 0.080 RESID 611 (E): C 177.237 177.237 179.138 -1.901 RESID 611 (E): CA 57.775 57.775 59.759 -1.984 RESID 611 (E): CB 29.854 29.854 29.454 0.400 RESID 611 (E): H 8.156 8.156 7.949 0.207 RESID 612 (Q): N 119.771 119.771 117.420 2.351 RESID 612 (Q): HA 4.186 4.186 4.112 0.074 RESID 612 (Q): C 176.949 176.949 178.895 -1.946 RESID 612 (Q): CA 56.945 56.945 58.833 -1.888 RESID 612 (Q): CB 28.887 28.887 28.394 0.493 RESID 612 (Q): H 8.041 8.041 8.059 -0.018 RESID 613 (V): N 120.724 120.724 119.609 1.115 RESID 613 (V): HA 3.901 3.901 3.817 0.084 RESID 613 (V): C 177.118 177.118 178.073 -0.955 RESID 613 (V): CA 63.714 63.714 65.555 -1.841 RESID 613 (V): CB 32.151 32.151 31.497 0.654 RESID 613 (V): H 7.857 7.857 7.684 0.173 RESID 614 (L): N 124.095 124.095 121.611 2.484 RESID 614 (L): HA 4.201 4.201 3.927 0.274 RESID 614 (L): C 177.918 177.918 178.433 -0.515 RESID 614 (L): CA 56.032 56.032 58.197 -2.165 RESID 614 (L): CB 42.085 42.085 41.771 0.314 RESID 614 (L): H 8.105 8.105 8.093 0.012 RESID 615 (N): N 118.783 118.783 117.518 1.265 RESID 615 (N): HA 4.548 4.548 4.377 0.171 RESID 615 (N): C 175.745 175.745 177.318 -1.573 RESID 615 (N): CA 54.125 54.125 55.953 -1.828 RESID 615 (N): CB 38.587 38.587 38.221 0.366 RESID 615 (N): H 8.282 8.282 8.326 -0.044 RESID 616 (A): N 123.857 123.857 121.774 2.083 RESID 616 (A): HA 4.223 4.223 4.182 0.041 RESID 616 (A): C 178.327 178.327 179.290 -0.963 RESID 616 (A): CA 53.280 53.280 54.645 -1.365 RESID 616 (A): CB 18.876 18.876 18.284 0.592 RESID 616 (A): H 8.098 8.098 7.574 0.524 RESID 617 (S): N 114.101 114.101 112.457 1.644 RESID 617 (S): HA 4.337 4.337 4.278 0.059 RESID 617 (S): C 178.463 178.463 176.479 1.984 RESID 617 (S): CA 58.865 58.865 60.577 -1.712 RESID 617 (S): CB 63.659 63.659 63.375 0.284 RESID 617 (S): H 8.098 8.098 7.692 0.406 RESID 618 (R): N 122.410 122.410 120.342 2.068 RESID 618 (R): HA 4.267 4.267 4.245 0.022 RESID 618 (R): C 175.902 175.902 176.762 -0.860 RESID 618 (R): CA 56.195 56.195 56.001 0.194 RESID 618 (R): CB 30.604 30.604 30.171 0.433 RESID 618 (R): H 8.012 8.012 7.641 0.371 RESID 619 (A): N 124.555 124.555 120.102 4.453 RESID 619 (A): HA 4.228 4.228 3.945 0.283 RESID 619 (A): C 177.455 177.455 176.595 0.860 RESID 619 (A): CA 52.491 52.491 53.052 -0.561 RESID 619 (A): CB 19.203 19.203 17.397 1.806 RESID 619 (A): H 8.039 8.039 7.785 0.254 RESID 620 (K): N 121.286 121.286 116.515 4.771 RESID 620 (K): HA 4.233 4.233 4.402 -0.169 RESID 620 (K): C 175.548 175.548 174.413 1.135 RESID 620 (K): CA 56.304 56.304 55.690 0.614 RESID 620 (K): CB 32.974 32.974 34.877 -1.903 RESID 620 (K): H 8.139 8.139 7.937 0.202 N HA C CA CB H RESID 553 (P): ----- 0.417 0.733 0.847 -0.015 ----- RESID 554 (W): -0.245 -0.252 1.599 2.251 0.392 0.790 RESID 555 (T): -0.487 0.076 0.249 -1.104 1.258 0.879 RESID 556 (T): -0.306 -0.073 0.599 -0.157 -0.078 0.259 RESID 557 (E): 1.392 -0.116 0.669 0.802 0.630 -0.300 RESID 558 (E): 0.048 -0.360 0.000 1.059 2.214 -0.002 RESID 559 (Q): -0.651 -0.021 0.176 0.483 -0.815 0.257 RESID 560 (K): 0.310 -0.038 0.563 0.554 0.234 0.157 RESID 561 (L): -0.146 -0.082 1.851 1.431 -0.088 0.376 RESID 562 (L): 0.493 -0.027 -1.351 -0.084 0.655 0.247 RESID 563 (E): -0.718 -0.092 0.945 0.411 0.167 0.355 RESID 564 (Q): -1.629 -0.017 0.352 -0.504 -0.105 0.192 RESID 565 (A): 3.508 0.018 -1.154 0.625 1.004 0.433 RESID 566 (L): -1.326 -0.353 -0.948 0.526 0.508 0.197 RESID 567 (K): -3.730 -0.243 -0.617 -0.748 0.915 -0.974 RESID 568 (T): 2.464 -0.422 -1.194 0.333 -0.120 0.233 RESID 569 (Y): -2.680 0.148 ----- -1.427 0.084 0.238 RESID 570 (P): ----- 0.222 -0.255 -0.363 1.192 ----- RESID 571 (V): -1.106 -0.153 ----- 0.416 0.149 0.059 RESID 572 (N): ----- -0.238 -0.330 0.279 -1.266 ----- RESID 573 (T): 0.283 -0.295 ----- 0.361 1.977 0.297 RESID 574 (P): ----- -0.164 -0.227 -1.124 -0.353 ----- RESID 575 (E): 1.813 -0.340 -1.100 1.177 -1.395 0.550 RESID 576 (R): -5.143 -0.656 0.055 0.746 1.133 -0.347 RESID 577 (W): -2.484 -0.400 -0.757 1.454 -0.395 0.187 RESID 578 (K): 3.681 -0.066 -0.040 1.057 1.263 -0.600 RESID 579 (K): -0.532 -0.712 0.295 0.299 -2.356 -0.269 RESID 580 (I): 0.268 -0.460 -0.777 1.396 -0.182 0.246 RESID 581 (A): -3.948 0.126 2.580 0.217 -1.153 0.150 RESID 582 (E): -0.250 -0.267 -0.931 0.285 -0.527 -0.056 RESID 583 (A): -0.347 0.083 -1.345 -1.131 -0.800 -0.134 RESID 584 (V): 1.899 -0.132 ----- 0.266 -1.360 -0.100 RESID 585 (P): ----- -0.473 0.090 0.778 -0.584 ----- RESID 586 (G): 3.142 ----- 0.137 0.098 ----- -0.178 RESID 587 (R): -0.647 0.422 1.038 -0.847 0.042 0.068 RESID 588 (T): -2.234 0.012 1.006 -0.356 2.027 0.675 RESID 589 (K): -0.200 -0.205 -0.390 1.278 0.342 0.321 RESID 590 (K): 1.219 -0.129 0.675 0.830 0.499 0.028 RESID 591 (D): -1.308 -0.371 1.038 -0.285 0.758 0.052 RESID 592 (C): -1.245 -0.058 -1.167 1.444 -0.373 0.434 RESID 593 (M): 0.051 -0.824 0.022 0.287 1.136 0.109 RESID 594 (K): 0.658 -0.108 -0.440 -0.087 0.268 -0.101 RESID 595 (R): 0.220 -0.156 -0.716 -1.350 0.129 -0.012 RESID 596 (Y): -2.326 -0.127 -1.230 0.362 0.951 -0.105 RESID 597 (K): -2.468 -0.203 0.225 -0.201 -0.323 -0.268 RESID 598 (E): -0.848 -0.107 0.065 -0.306 0.192 -0.138 RESID 599 (L): 1.713 0.005 0.538 -0.083 -0.387 0.161 RESID 600 (V): 0.356 0.072 0.630 -0.606 0.256 0.459 RESID 601 (E): -0.262 -0.079 -0.237 -0.522 -0.030 -0.355 RESID 602 (M): 0.927 -0.030 -0.035 -0.774 -0.403 0.060 RESID 603 (V): 0.055 0.117 0.255 -1.308 0.874 -0.332 RESID 604 (K): 2.264 -0.075 ----- -0.572 0.944 -0.278 RESID 605 (A): ----- 0.055 -0.071 -0.886 0.146 ----- RESID 606 (K): 1.464 0.107 -0.921 -1.408 -0.289 -0.016 RESID 607 (K): 1.914 -0.046 -0.629 -0.907 0.811 0.057 RESID 608 (A): 1.184 -0.003 -0.102 -0.796 0.304 0.277 RESID 609 (A): 0.577 0.104 -0.157 -0.841 0.291 0.201 RESID 610 (Q): 0.205 0.012 -0.709 -1.368 -0.101 0.376 RESID 611 (E): 1.002 0.080 -1.901 -1.984 0.400 0.207 RESID 612 (Q): 2.351 0.074 -1.946 -1.888 0.493 -0.018 RESID 613 (V): 1.115 0.084 -0.955 -1.841 0.654 0.173 RESID 614 (L): 2.484 0.274 -0.515 -2.165 0.314 0.012 RESID 615 (N): 1.265 0.171 -1.573 -1.828 0.366 -0.044 RESID 616 (A): 2.083 0.041 -0.963 -1.365 0.592 0.524 RESID 617 (S): 1.644 0.059 1.984 -1.712 0.284 0.406 RESID 618 (R): 2.068 0.022 -0.860 0.194 0.433 0.371 RESID 619 (A): 4.453 0.283 0.860 -0.561 1.806 0.254 RESID 620 (K): 4.771 -0.169 1.135 0.614 -1.903 0.202 DATA CS_STAT_INFO N RMS: 1.940 ppm Count: 63 Average Difference: -0.282 +/- 1.934 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 70 Average Difference: 0.078 +/- 0.245 ppm DATA CS_STAT_INFO C RMS: 0.937 ppm Count: 63 Average Difference: 0.098 +/- 0.940 ppm DATA CS_STAT_INFO CA RMS: 1.004 ppm Count: 69 Average Difference: 0.134 +/- 1.002 ppm DATA CS_STAT_INFO CB RMS: 0.874 ppm Count: 68 Average Difference: -0.210 +/- 0.855 ppm DATA CS_STAT_INFO HN RMS: 0.331 ppm Count: 63 Average Difference: -0.111 +/- 0.314 ppm