For BMRB entry 18490: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 554 (K): N 126.040 126.040 123.296 2.744 RESID 554 (K): H 7.684 7.684 8.168 -0.484 RESID 555 (M): HA 4.538 4.538 4.227 0.311 RESID 555 (M): CA 51.252 51.252 55.751 -4.499 RESID 555 (M): CB 28.816 28.816 31.449 -2.633 RESID 556 (W): N 124.579 124.579 121.083 3.496 RESID 556 (W): HA 4.552 4.552 4.385 0.167 RESID 556 (W): CA 54.260 54.260 57.759 -3.499 RESID 556 (W): CB 29.299 29.299 30.067 -0.768 RESID 556 (W): H 7.686 7.686 7.846 -0.160 RESID 557 (K): N 120.748 120.748 121.636 -0.888 RESID 557 (K): HA 4.717 4.717 4.768 -0.051 RESID 557 (K): CA 50.494 50.494 54.718 -4.224 RESID 557 (K): H 8.983 8.983 8.587 0.396 RESID 558 (P): HA 3.757 3.757 4.358 -0.601 RESID 558 (P): CA 60.972 60.972 63.466 -2.494 RESID 558 (P): CB 28.581 28.581 32.066 -3.485 RESID 559 (G): N 114.722 114.722 111.218 3.504 RESID 559 (G): CA 41.873 41.873 44.936 -3.063 RESID 559 (G): H 9.372 9.372 8.181 1.191 RESID 560 (D): N 121.253 121.253 120.880 0.373 RESID 560 (D): HA 4.522 4.522 4.850 -0.328 RESID 560 (D): CA 53.191 53.191 53.574 -0.383 RESID 560 (D): CB 39.229 39.229 43.498 -4.269 RESID 560 (D): H 7.875 7.875 7.596 0.279 RESID 561 (E): N 121.105 121.105 123.591 -2.486 RESID 561 (E): HA 4.822 4.822 4.099 0.723 RESID 561 (E): CA 53.057 53.057 57.377 -4.320 RESID 561 (E): CB 28.765 28.765 28.559 0.206 RESID 561 (E): H 8.543 8.543 8.741 -0.198 RESID 562 (C): N 115.944 115.944 121.310 -5.366 RESID 562 (C): HA 4.854 4.854 5.153 -0.299 RESID 562 (C): CA 53.649 53.649 57.889 -4.240 RESID 562 (C): CB 29.783 29.783 32.405 -2.622 RESID 562 (C): H 8.627 8.627 8.798 -0.171 RESID 563 (F): N 116.503 116.503 120.322 -3.819 RESID 563 (F): HA 5.049 5.049 5.388 -0.339 RESID 563 (F): CA 55.141 55.141 56.860 -1.719 RESID 563 (F): CB 39.077 39.077 42.440 -3.363 RESID 563 (F): H 8.936 8.936 8.875 0.061 RESID 564 (A): N 122.486 122.486 127.827 -5.341 RESID 564 (A): HA 5.404 5.404 5.258 0.146 RESID 564 (A): CA 47.387 47.387 50.015 -2.628 RESID 564 (A): CB 21.089 21.089 21.843 -0.754 RESID 564 (A): H 9.195 9.195 9.385 -0.190 RESID 565 (L): N 123.611 123.611 128.145 -4.534 RESID 565 (L): HA 3.364 3.364 4.439 -1.075 RESID 565 (L): CA 52.469 52.469 55.290 -2.821 RESID 565 (L): CB 41.189 41.189 41.877 -0.688 RESID 565 (L): H 7.362 7.362 8.791 -1.429 RESID 566 (Y): N 131.717 131.717 126.454 5.263 RESID 566 (Y): HA 4.809 4.809 4.486 0.323 RESID 566 (Y): CA 52.496 52.496 57.710 -5.214 RESID 566 (Y): CB 34.849 34.849 41.651 -6.802 RESID 566 (Y): H 9.326 9.326 8.976 0.350 RESID 567 (W): N 128.045 128.045 120.325 7.720 RESID 567 (W): HA 3.935 3.935 4.559 -0.624 RESID 567 (W): CA 55.777 55.777 58.231 -2.454 RESID 567 (W): CB 25.421 25.421 29.039 -3.618 RESID 567 (W): H 8.312 8.312 7.139 1.173 RESID 568 (E): N 116.959 116.959 120.980 -4.021 RESID 568 (E): HA 2.739 2.739 3.948 -1.209 RESID 568 (E): CA 57.063 57.063 58.281 -1.218 RESID 568 (E): CB 26.947 26.947 28.559 -1.612 RESID 568 (E): H 3.785 3.785 7.070 -3.285 RESID 569 (D): N 111.935 111.935 116.799 -4.864 RESID 569 (D): HA 4.392 4.392 4.506 -0.114 RESID 569 (D): CA 49.150 49.150 53.135 -3.985 RESID 569 (D): CB 38.739 38.739 40.175 -1.435 RESID 569 (D): H 6.511 6.511 7.989 -1.478 RESID 570 (N): N 116.485 116.485 118.026 -1.541 RESID 570 (N): HA 3.902 3.902 4.477 -0.575 RESID 570 (N): CA 52.221 52.221 54.451 -2.230 RESID 570 (N): CB 35.296 35.296 37.958 -2.662 RESID 570 (N): H 8.091 8.091 8.379 -0.288 RESID 571 (K): N 116.593 116.593 120.048 -3.455 RESID 571 (K): HA 4.362 4.362 4.398 -0.036 RESID 571 (K): CA 51.825 51.825 53.970 -2.145 RESID 571 (K): CB 32.236 32.236 35.776 -3.540 RESID 571 (K): H 7.514 7.514 7.898 -0.384 RESID 572 (F): N 118.347 118.347 120.855 -2.508 RESID 572 (F): HA 4.865 4.865 4.910 -0.045 RESID 572 (F): CA 55.573 55.573 58.065 -2.492 RESID 572 (F): CB 38.524 38.524 39.514 -0.990 RESID 572 (F): H 8.267 8.267 8.425 -0.158 RESID 573 (Y): N 117.867 117.867 121.073 -3.206 RESID 573 (Y): HA 4.949 4.949 5.177 -0.228 RESID 573 (Y): CA 54.084 54.084 56.410 -2.326 RESID 573 (Y): CB 41.199 41.199 42.782 -1.583 RESID 573 (Y): H 8.726 8.726 9.306 -0.580 RESID 574 (R): N 122.076 122.076 121.516 0.560 RESID 574 (R): HA 4.175 4.175 4.024 0.151 RESID 574 (R): CA 54.620 54.620 56.329 -1.709 RESID 574 (R): CB 27.772 27.772 29.693 -1.921 RESID 574 (R): H 9.110 9.110 8.935 0.175 RESID 575 (A): N 127.941 127.941 127.300 0.641 RESID 575 (A): HA 5.014 5.014 4.931 0.083 RESID 575 (A): CA 48.488 48.488 50.399 -1.911 RESID 575 (A): CB 20.693 20.693 22.806 -2.113 RESID 575 (A): H 9.307 9.307 8.845 0.462 RESID 576 (E): N 118.347 118.347 123.384 -5.037 RESID 576 (E): HA 4.973 4.973 4.402 0.571 RESID 576 (E): CA 51.193 51.193 55.097 -3.904 RESID 576 (E): CB 30.980 30.980 30.606 0.374 RESID 576 (E): H 8.267 8.267 8.570 -0.303 RESID 577 (V): N 124.034 124.034 126.406 -2.372 RESID 577 (V): HA 3.402 3.402 3.575 -0.173 RESID 577 (V): CA 62.184 62.184 64.487 -2.304 RESID 577 (V): CB 28.796 28.796 31.462 -2.666 RESID 577 (V): H 8.840 8.840 8.203 0.637 RESID 578 (E): N 131.333 131.333 130.399 0.934 RESID 578 (E): HA 4.476 4.476 4.372 0.104 RESID 578 (E): CA 54.201 54.201 56.472 -2.271 RESID 578 (E): CB 27.969 27.969 31.798 -3.829 RESID 578 (E): H 9.368 9.368 8.682 0.686 RESID 579 (A): N 117.488 117.488 121.806 -4.318 RESID 579 (A): HA 4.314 4.314 4.729 -0.415 RESID 579 (A): CA 49.142 49.142 52.184 -3.042 RESID 579 (A): CB 19.563 19.563 20.324 -0.761 RESID 579 (A): H 7.681 7.681 7.744 -0.063 RESID 580 (L): N 122.399 122.399 125.525 -3.126 RESID 580 (L): HA 4.540 4.540 4.664 -0.124 RESID 580 (L): CA 50.734 50.734 54.536 -3.802 RESID 580 (L): CB 39.607 39.607 41.281 -1.674 RESID 580 (L): H 8.860 8.860 8.779 0.081 RESID 581 (H): N 123.783 123.783 112.156 11.627 RESID 581 (H): H 7.867 7.867 7.413 0.454 RESID 582 (S): N 109.799 109.799 114.550 -4.751 RESID 582 (S): H 7.731 7.731 7.952 -0.221 RESID 583 (S): HA 4.191 4.191 4.614 -0.423 RESID 583 (S): CA 57.135 57.135 58.391 -1.256 RESID 583 (S): CB 61.202 61.202 63.619 -2.417 RESID 584 (G): N 108.532 108.532 111.935 -3.403 RESID 584 (G): CA 43.284 43.284 46.290 -3.006 RESID 584 (G): H 8.017 8.017 8.143 -0.126 RESID 585 (M): N 113.817 113.817 123.434 -9.617 RESID 585 (M): HA 4.637 4.637 4.492 0.145 RESID 585 (M): CA 53.230 53.230 56.710 -3.480 RESID 585 (M): CB 31.595 31.595 31.374 0.221 RESID 585 (M): H 8.057 8.057 8.278 -0.221 RESID 586 (T): N 107.993 107.993 110.580 -2.587 RESID 586 (T): HA 3.936 3.936 4.862 -0.926 RESID 586 (T): CA 55.762 55.762 60.323 -4.561 RESID 586 (T): CB 70.532 70.532 71.875 -1.343 RESID 586 (T): H 7.014 7.014 7.585 -0.571 RESID 587 (A): N 122.076 122.076 121.551 0.525 RESID 587 (A): HA 4.796 4.796 4.623 0.173 RESID 587 (A): CA 47.732 47.732 51.545 -3.813 RESID 587 (A): CB 19.913 19.913 21.924 -2.011 RESID 587 (A): H 9.110 9.110 8.413 0.697 RESID 588 (V): N 120.263 120.263 124.948 -4.685 RESID 588 (V): HA 4.674 4.674 4.643 0.031 RESID 588 (V): CA 59.314 59.314 62.237 -2.923 RESID 588 (V): CB 29.945 29.945 32.996 -3.051 RESID 588 (V): H 8.656 8.656 8.649 0.007 RESID 589 (V): N 120.768 120.768 120.918 -0.150 RESID 589 (V): HA 4.873 4.873 4.445 0.428 RESID 589 (V): CA 54.971 54.971 59.348 -4.377 RESID 589 (V): CB 31.584 31.584 34.802 -3.218 RESID 589 (V): H 9.082 9.082 8.808 0.274 RESID 590 (K): N 121.105 121.105 125.273 -4.168 RESID 590 (K): HA 4.425 4.425 4.838 -0.413 RESID 590 (K): CA 50.850 50.850 54.456 -3.606 RESID 590 (K): CB 32.552 32.552 33.697 -1.145 RESID 590 (K): H 8.534 8.534 8.430 0.104 RESID 591 (F): N 126.314 126.314 127.419 -1.105 RESID 591 (F): HA 4.325 4.325 4.648 -0.323 RESID 591 (F): CA 57.189 57.189 58.597 -1.408 RESID 591 (F): CB 35.700 35.700 37.870 -2.170 RESID 591 (F): H 8.511 8.511 8.887 -0.376 RESID 592 (I): N 124.308 124.308 124.683 -0.375 RESID 592 (I): HA 3.475 3.475 3.830 -0.355 RESID 592 (I): CA 61.510 61.510 64.126 -2.616 RESID 592 (I): CB 35.178 35.178 37.283 -2.105 RESID 592 (I): H 7.677 7.677 8.137 -0.460 RESID 593 (D): N 119.217 119.217 118.394 0.823 RESID 593 (D): H 9.043 9.043 8.556 0.487 RESID 594 (Y): HA 4.683 4.683 4.655 0.028 RESID 595 (G): N 106.446 106.446 107.575 -1.129 RESID 595 (G): CA 43.136 43.136 45.194 -2.058 RESID 595 (G): H 8.036 8.036 8.914 -0.878 RESID 596 (N): N 114.398 114.398 117.582 -3.184 RESID 596 (N): HA 4.672 4.672 5.203 -0.531 RESID 596 (N): CA 50.263 50.263 51.459 -1.196 RESID 596 (N): CB 35.429 35.429 39.943 -4.514 RESID 596 (N): H 8.520 8.520 8.217 0.303 RESID 597 (Y): N 120.716 120.716 114.310 6.406 RESID 597 (Y): HA 5.584 5.584 5.728 -0.144 RESID 597 (Y): CA 53.901 53.901 55.090 -1.189 RESID 597 (Y): CB 37.432 37.432 40.771 -3.339 RESID 597 (Y): H 8.650 8.650 8.465 0.185 RESID 598 (E): N 118.075 118.075 119.477 -1.402 RESID 598 (E): HA 4.868 4.868 4.717 0.151 RESID 598 (E): CA 51.210 51.210 54.545 -3.335 RESID 598 (E): CB 32.241 32.241 33.114 -0.873 RESID 598 (E): H 8.822 8.822 8.817 0.005 RESID 599 (E): N 122.692 122.692 121.458 1.234 RESID 599 (E): HA 5.015 5.015 4.740 0.275 RESID 599 (E): CA 52.847 52.847 56.269 -3.422 RESID 599 (E): CB 27.852 27.852 30.484 -2.632 RESID 599 (E): H 8.892 8.892 8.652 0.240 RESID 600 (V): N 125.296 125.296 121.750 3.546 RESID 600 (V): HA 4.585 4.585 4.484 0.101 RESID 600 (V): CA 56.932 56.932 59.821 -2.889 RESID 600 (V): CB 33.645 33.645 35.776 -2.131 RESID 600 (V): H 9.280 9.280 8.822 0.458 RESID 601 (L): N 123.816 123.816 126.086 -2.270 RESID 601 (L): HA 4.349 4.349 4.445 -0.096 RESID 601 (L): CA 52.625 52.625 56.213 -3.588 RESID 601 (L): CB 39.834 39.834 42.597 -2.763 RESID 601 (L): H 8.628 8.628 8.590 0.038 RESID 602 (L): N 123.131 123.131 127.641 -4.510 RESID 602 (L): HA 3.729 3.729 4.151 -0.422 RESID 602 (L): CA 55.206 55.206 58.823 -3.617 RESID 602 (L): CB 38.582 38.582 41.867 -3.285 RESID 602 (L): H 8.183 8.183 8.730 -0.547 RESID 603 (S): N 109.799 109.799 113.278 -3.479 RESID 603 (S): HA 4.228 4.228 4.435 -0.207 RESID 603 (S): CA 57.025 57.025 60.652 -3.627 RESID 603 (S): CB 59.696 59.696 62.972 -3.276 RESID 603 (S): H 7.731 7.731 8.693 -0.962 RESID 604 (N): N 120.726 120.726 117.119 3.607 RESID 604 (N): HA 5.134 5.134 5.197 -0.063 RESID 604 (N): CA 49.901 49.901 52.779 -2.878 RESID 604 (N): CB 36.854 36.854 39.729 -2.875 RESID 604 (N): H 7.952 7.952 8.189 -0.237 RESID 605 (I): N 115.439 115.439 120.935 -5.496 RESID 605 (I): HA 5.011 5.011 5.207 -0.196 RESID 605 (I): CA 57.761 57.761 60.897 -3.136 RESID 605 (I): CB 37.464 37.464 40.152 -2.688 RESID 605 (I): H 7.162 7.162 7.813 -0.651 RESID 606 (K): N 122.864 122.864 126.796 -3.932 RESID 606 (K): H 9.245 9.245 9.340 -0.095 RESID 607 (P): HA 4.870 4.870 4.904 -0.034 RESID 607 (P): CA 59.942 59.942 62.355 -2.413 RESID 607 (P): CB 29.980 29.980 32.655 -2.675 RESID 608 (I): N 118.715 118.715 119.608 -0.893 RESID 608 (I): HA 3.910 3.910 4.261 -0.351 RESID 608 (I): CA 58.905 58.905 62.839 -3.934 RESID 608 (I): CB 34.964 34.964 37.919 -2.955 RESID 608 (I): H 8.363 8.363 8.676 -0.313 RESID 609 (L): N 124.451 124.451 117.734 6.717 RESID 609 (L): HA 4.251 4.251 4.797 -0.546 RESID 609 (L): CA 52.007 52.007 53.923 -1.916 RESID 609 (L): CB 39.827 39.827 42.947 -3.120 RESID 609 (L): H 8.034 8.034 7.594 0.440 N HA C CA CB H RESID 555 (M): ----- 0.311 ----- -4.499 -2.633 ----- RESID 556 (W): 3.496 0.167 ----- -3.499 -0.768 -0.160 RESID 557 (K): -0.888 -0.051 ----- -4.224 ----- 0.396 RESID 558 (P): ----- -0.601 ----- -2.494 -3.485 ----- RESID 559 (G): 3.504 ----- ----- -3.063 ----- 1.191 RESID 560 (D): 0.373 -0.328 ----- -0.383 -4.269 0.279 RESID 561 (E): -2.486 0.723 ----- -4.320 0.206 -0.198 RESID 562 (C): -5.366 -0.299 ----- -4.240 -2.622 -0.171 RESID 563 (F): -3.819 -0.339 ----- -1.719 -3.363 0.061 RESID 564 (A): -5.341 0.146 ----- -2.628 -0.754 -0.190 RESID 565 (L): -4.534 -1.075 ----- -2.821 -0.688 -1.429 RESID 566 (Y): 5.263 0.323 ----- -5.214 -6.802 0.350 RESID 567 (W): 7.720 -0.624 ----- -2.454 -3.618 1.173 RESID 568 (E): -4.021 -1.209 ----- -1.218 -1.612 -3.285 RESID 569 (D): -4.864 -0.114 ----- -3.985 -1.435 -1.478 RESID 570 (N): -1.541 -0.575 ----- -2.230 -2.662 -0.288 RESID 571 (K): -3.455 -0.036 ----- -2.145 -3.540 -0.384 RESID 572 (F): -2.508 -0.045 ----- -2.492 -0.990 -0.158 RESID 573 (Y): -3.206 -0.228 ----- -2.326 -1.583 -0.580 RESID 574 (R): 0.560 0.151 ----- -1.709 -1.921 0.175 RESID 575 (A): 0.641 0.083 ----- -1.911 -2.113 0.462 RESID 576 (E): -5.037 0.571 ----- -3.904 0.374 -0.303 RESID 577 (V): -2.372 -0.173 ----- -2.304 -2.666 0.637 RESID 578 (E): 0.934 0.104 ----- -2.271 -3.829 0.686 RESID 579 (A): -4.318 -0.415 ----- -3.042 -0.761 -0.063 RESID 580 (L): -3.126 -0.124 ----- -3.802 -1.674 0.081 RESID 581 (H): 11.627 ----- ----- ----- ----- 0.454 RESID 582 (S): -4.751 ----- ----- ----- ----- -0.221 RESID 583 (S): ----- -0.423 ----- -1.256 -2.417 ----- RESID 584 (G): -3.403 ----- ----- -3.006 ----- -0.126 RESID 585 (M): -9.617 0.145 ----- -3.480 0.221 -0.221 RESID 586 (T): -2.587 -0.926 ----- -4.561 -1.343 -0.571 RESID 587 (A): 0.525 0.173 ----- -3.813 -2.011 0.697 RESID 588 (V): -4.685 0.031 ----- -2.923 -3.051 0.007 RESID 589 (V): -0.150 0.428 ----- -4.377 -3.218 0.274 RESID 590 (K): -4.168 -0.413 ----- -3.606 -1.145 0.104 RESID 591 (F): -1.105 -0.323 ----- -1.408 -2.170 -0.376 RESID 592 (I): -0.375 -0.355 ----- -2.616 -2.105 -0.460 RESID 593 (D): 0.823 ----- ----- ----- ----- 0.487 RESID 594 (Y): ----- 0.028 ----- ----- ----- ----- RESID 595 (G): -1.129 ----- ----- -2.058 ----- -0.878 RESID 596 (N): -3.184 -0.531 ----- -1.196 -4.514 0.303 RESID 597 (Y): 6.406 -0.144 ----- -1.189 -3.339 0.185 RESID 598 (E): -1.402 0.151 ----- -3.335 -0.873 0.005 RESID 599 (E): 1.234 0.275 ----- -3.422 -2.632 0.240 RESID 600 (V): 3.546 0.101 ----- -2.889 -2.131 0.458 RESID 601 (L): -2.270 -0.096 ----- -3.588 -2.763 0.038 RESID 602 (L): -4.510 -0.422 ----- -3.617 -3.285 -0.547 RESID 603 (S): -3.479 -0.207 ----- -3.627 -3.276 -0.962 RESID 604 (N): 3.607 -0.063 ----- -2.878 -2.875 -0.237 RESID 605 (I): -5.496 -0.196 ----- -3.136 -2.688 -0.651 RESID 606 (K): -3.932 ----- ----- ----- ----- -0.095 RESID 607 (P): ----- -0.034 ----- -2.413 -2.675 ----- RESID 608 (I): -0.893 -0.351 ----- -3.934 -2.955 -0.313 RESID 609 (L): 6.717 -0.546 ----- -1.916 -3.120 0.440 DATA CS_STAT_INFO N RMS: 4.134 ppm Count: 51 Average Difference: 1.065 +/- 4.034 ppm DATA CS_STAT_INFO HA RMS: 0.412 ppm Count: 54 Average Difference: 0.109 +/- 0.401 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.087 ppm Count: 50 Average Difference: 2.903 +/- 1.060 ppm DATA CS_STAT_INFO CB RMS: 2.693 ppm Count: 46 Average Difference: 2.339 +/- 1.350 ppm DATA CS_STAT_INFO HN RMS: 0.705 ppm Count: 51 Average Difference: 0.111 +/- 0.703 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 554 (K): N 126.040 126.040 120.547 5.493 RESID 554 (K): H 7.684 7.684 8.159 -0.475 RESID 555 (M): HA 4.538 4.538 4.378 0.160 RESID 555 (M): CA 51.252 51.252 55.193 -3.941 RESID 555 (M): CB 28.816 28.816 33.529 -4.713 RESID 556 (W): N 124.579 124.579 122.418 2.161 RESID 556 (W): HA 4.552 4.552 4.651 -0.099 RESID 556 (W): CA 54.260 54.260 56.908 -2.648 RESID 556 (W): CB 29.299 29.299 29.904 -0.605 RESID 556 (W): H 7.686 7.686 8.474 -0.788 RESID 557 (K): N 120.748 120.748 122.144 -1.396 RESID 557 (K): HA 4.717 4.717 4.798 -0.081 RESID 557 (K): CA 50.494 50.494 54.158 -3.664 RESID 557 (K): H 8.983 8.983 8.179 0.804 RESID 558 (P): HA 3.757 3.757 4.334 -0.577 RESID 558 (P): CA 60.972 60.972 63.272 -2.300 RESID 558 (P): CB 28.581 28.581 32.155 -3.574 RESID 559 (G): N 114.722 114.722 109.008 5.714 RESID 559 (G): CA 41.873 41.873 45.040 -3.167 RESID 559 (G): H 9.372 9.372 8.231 1.141 RESID 560 (D): N 121.253 121.253 120.907 0.346 RESID 560 (D): HA 4.522 4.522 4.875 -0.353 RESID 560 (D): CA 53.191 53.191 53.850 -0.659 RESID 560 (D): CB 39.229 39.229 43.614 -4.385 RESID 560 (D): H 7.875 7.875 7.711 0.164 RESID 561 (E): N 121.105 121.105 123.621 -2.516 RESID 561 (E): HA 4.822 4.822 4.312 0.510 RESID 561 (E): CA 53.057 53.057 57.094 -4.037 RESID 561 (E): CB 28.765 28.765 29.101 -0.336 RESID 561 (E): H 8.543 8.543 8.709 -0.166 RESID 562 (C): N 115.944 115.944 122.142 -6.198 RESID 562 (C): HA 4.854 4.854 4.659 0.195 RESID 562 (C): CA 53.649 53.649 58.085 -4.436 RESID 562 (C): CB 29.783 29.783 32.342 -2.559 RESID 562 (C): H 8.627 8.627 8.560 0.067 RESID 563 (F): N 116.503 116.503 119.901 -3.398 RESID 563 (F): HA 5.049 5.049 5.197 -0.148 RESID 563 (F): CA 55.141 55.141 57.121 -1.980 RESID 563 (F): CB 39.077 39.077 42.227 -3.150 RESID 563 (F): H 8.936 8.936 9.080 -0.144 RESID 564 (A): N 122.486 122.486 127.344 -4.858 RESID 564 (A): HA 5.404 5.404 5.273 0.131 RESID 564 (A): CA 47.387 47.387 49.976 -2.589 RESID 564 (A): CB 21.089 21.089 22.398 -1.309 RESID 564 (A): H 9.195 9.195 9.521 -0.326 RESID 565 (L): N 123.611 123.611 124.382 -0.771 RESID 565 (L): HA 3.364 3.364 4.435 -1.071 RESID 565 (L): CA 52.469 52.469 54.506 -2.037 RESID 565 (L): CB 41.189 41.189 42.959 -1.770 RESID 565 (L): H 7.362 7.362 8.493 -1.131 RESID 566 (Y): N 131.717 131.717 124.599 7.118 RESID 566 (Y): HA 4.809 4.809 4.686 0.123 RESID 566 (Y): CA 52.496 52.496 57.859 -5.363 RESID 566 (Y): CB 34.849 34.849 41.677 -6.828 RESID 566 (Y): H 9.326 9.326 8.804 0.522 RESID 567 (W): N 128.045 128.045 117.241 10.804 RESID 567 (W): HA 3.935 3.935 4.741 -0.806 RESID 567 (W): CA 55.777 55.777 57.899 -2.122 RESID 567 (W): CB 25.421 25.421 29.241 -3.820 RESID 567 (W): H 8.312 8.312 7.254 1.058 RESID 568 (E): N 116.959 116.959 122.665 -5.706 RESID 568 (E): HA 2.739 2.739 3.679 -0.940 RESID 568 (E): CA 57.063 57.063 58.617 -1.554 RESID 568 (E): CB 26.947 26.947 28.794 -1.847 RESID 568 (E): H 3.785 3.785 6.580 -2.795 RESID 569 (D): N 111.935 111.935 115.641 -3.706 RESID 569 (D): HA 4.392 4.392 4.484 -0.092 RESID 569 (D): CA 49.150 49.150 53.538 -4.388 RESID 569 (D): CB 38.739 38.739 39.974 -1.235 RESID 569 (D): H 6.511 6.511 7.744 -1.233 RESID 570 (N): N 116.485 116.485 118.202 -1.717 RESID 570 (N): HA 3.902 3.902 4.342 -0.440 RESID 570 (N): CA 52.221 52.221 54.405 -2.184 RESID 570 (N): CB 35.296 35.296 37.800 -2.504 RESID 570 (N): H 8.091 8.091 8.284 -0.193 RESID 571 (K): N 116.593 116.593 118.660 -2.067 RESID 571 (K): HA 4.362 4.362 4.570 -0.208 RESID 571 (K): CA 51.825 51.825 54.022 -2.197 RESID 571 (K): CB 32.236 32.236 35.107 -2.871 RESID 571 (K): H 7.514 7.514 7.656 -0.142 RESID 572 (F): N 118.347 118.347 120.715 -2.368 RESID 572 (F): HA 4.865 4.865 5.127 -0.262 RESID 572 (F): CA 55.573 55.573 57.765 -2.192 RESID 572 (F): CB 38.524 38.524 39.501 -0.977 RESID 572 (F): H 8.267 8.267 8.621 -0.354 RESID 573 (Y): N 117.867 117.867 123.624 -5.757 RESID 573 (Y): HA 4.949 4.949 5.126 -0.177 RESID 573 (Y): CA 54.084 54.084 56.755 -2.671 RESID 573 (Y): CB 41.199 41.199 41.766 -0.567 RESID 573 (Y): H 8.726 8.726 9.285 -0.559 RESID 574 (R): N 122.076 122.076 120.590 1.486 RESID 574 (R): HA 4.175 4.175 4.194 -0.019 RESID 574 (R): CA 54.620 54.620 57.061 -2.441 RESID 574 (R): CB 27.772 27.772 30.343 -2.571 RESID 574 (R): H 9.110 9.110 8.947 0.163 RESID 575 (A): N 127.941 127.941 124.846 3.095 RESID 575 (A): HA 5.014 5.014 4.737 0.277 RESID 575 (A): CA 48.488 48.488 51.380 -2.892 RESID 575 (A): CB 20.693 20.693 22.704 -2.011 RESID 575 (A): H 9.307 9.307 8.845 0.462 RESID 576 (E): N 118.347 118.347 124.271 -5.924 RESID 576 (E): HA 4.973 4.973 4.459 0.514 RESID 576 (E): CA 51.193 51.193 54.860 -3.667 RESID 576 (E): CB 30.980 30.980 30.508 0.472 RESID 576 (E): H 8.267 8.267 8.664 -0.397 RESID 577 (V): N 124.034 124.034 127.347 -3.313 RESID 577 (V): HA 3.402 3.402 3.521 -0.119 RESID 577 (V): CA 62.184 62.184 64.442 -2.258 RESID 577 (V): CB 28.796 28.796 30.724 -1.927 RESID 577 (V): H 8.840 8.840 8.512 0.328 RESID 578 (E): N 131.333 131.333 130.886 0.447 RESID 578 (E): HA 4.476 4.476 4.335 0.141 RESID 578 (E): CA 54.201 54.201 56.355 -2.155 RESID 578 (E): CB 27.969 27.969 31.569 -3.600 RESID 578 (E): H 9.368 9.368 8.647 0.721 RESID 579 (A): N 117.488 117.488 121.816 -4.328 RESID 579 (A): HA 4.314 4.314 4.563 -0.249 RESID 579 (A): CA 49.142 49.142 52.142 -3.000 RESID 579 (A): CB 19.563 19.563 20.533 -0.970 RESID 579 (A): H 7.681 7.681 7.847 -0.166 RESID 580 (L): N 122.399 122.399 125.214 -2.815 RESID 580 (L): HA 4.540 4.540 4.716 -0.176 RESID 580 (L): CA 50.734 50.734 54.380 -3.646 RESID 580 (L): CB 39.607 39.607 40.551 -0.944 RESID 580 (L): H 8.860 8.860 8.673 0.187 RESID 581 (H): N 123.783 123.783 119.336 4.447 RESID 581 (H): H 7.867 7.867 7.966 -0.099 RESID 582 (S): N 109.799 109.799 115.367 -5.568 RESID 582 (S): H 7.731 7.731 8.390 -0.659 RESID 583 (S): HA 4.191 4.191 4.625 -0.434 RESID 583 (S): CA 57.135 57.135 57.514 -0.379 RESID 583 (S): CB 61.202 61.202 65.184 -3.982 RESID 584 (G): N 108.532 108.532 109.032 -0.500 RESID 584 (G): CA 43.284 43.284 47.004 -3.720 RESID 584 (G): H 8.017 8.017 8.761 -0.744 RESID 585 (M): N 113.817 113.817 115.697 -1.880 RESID 585 (M): HA 4.637 4.637 4.688 -0.051 RESID 585 (M): CA 53.230 53.230 55.521 -2.291 RESID 585 (M): CB 31.595 31.595 33.789 -2.194 RESID 585 (M): H 8.057 8.057 7.746 0.311 RESID 586 (T): N 107.993 107.993 110.745 -2.752 RESID 586 (T): HA 3.936 3.936 5.018 -1.082 RESID 586 (T): CA 55.762 55.762 59.593 -3.831 RESID 586 (T): CB 70.532 70.532 71.345 -0.813 RESID 586 (T): H 7.014 7.014 7.402 -0.388 RESID 587 (A): N 122.076 122.076 122.550 -0.474 RESID 587 (A): HA 4.796 4.796 4.846 -0.050 RESID 587 (A): CA 47.732 47.732 50.435 -2.703 RESID 587 (A): CB 19.913 19.913 22.313 -2.400 RESID 587 (A): H 9.110 9.110 8.934 0.176 RESID 588 (V): N 120.263 120.263 122.842 -2.579 RESID 588 (V): HA 4.674 4.674 4.962 -0.288 RESID 588 (V): CA 59.314 59.314 61.565 -2.251 RESID 588 (V): CB 29.945 29.945 32.899 -2.954 RESID 588 (V): H 8.656 8.656 8.836 -0.180 RESID 589 (V): N 120.768 120.768 121.622 -0.854 RESID 589 (V): HA 4.873 4.873 4.472 0.401 RESID 589 (V): CA 54.971 54.971 59.209 -4.239 RESID 589 (V): CB 31.584 31.584 34.053 -2.469 RESID 589 (V): H 9.082 9.082 8.913 0.169 RESID 590 (K): N 121.105 121.105 126.981 -5.876 RESID 590 (K): HA 4.425 4.425 4.822 -0.397 RESID 590 (K): CA 50.850 50.850 54.513 -3.663 RESID 590 (K): CB 32.552 32.552 33.056 -0.505 RESID 590 (K): H 8.534 8.534 8.505 0.029 RESID 591 (F): N 126.314 126.314 127.511 -1.197 RESID 591 (F): HA 4.325 4.325 4.510 -0.185 RESID 591 (F): CA 57.189 57.189 59.308 -2.119 RESID 591 (F): CB 35.700 35.700 37.759 -2.059 RESID 591 (F): H 8.511 8.511 8.256 0.255 RESID 592 (I): N 124.308 124.308 123.611 0.697 RESID 592 (I): HA 3.475 3.475 3.868 -0.393 RESID 592 (I): CA 61.510 61.510 64.247 -2.737 RESID 592 (I): CB 35.178 35.178 37.727 -2.549 RESID 592 (I): H 7.677 7.677 7.755 -0.078 RESID 593 (D): N 119.217 119.217 117.963 1.254 RESID 593 (D): H 9.043 9.043 8.551 0.492 RESID 594 (Y): HA 4.683 4.683 4.727 -0.044 RESID 595 (G): N 106.446 106.446 106.568 -0.122 RESID 595 (G): CA 43.136 43.136 45.215 -2.079 RESID 595 (G): H 8.036 8.036 8.684 -0.648 RESID 596 (N): N 114.398 114.398 118.592 -4.194 RESID 596 (N): HA 4.672 4.672 5.344 -0.672 RESID 596 (N): CA 50.263 50.263 51.476 -1.213 RESID 596 (N): CB 35.429 35.429 41.509 -6.080 RESID 596 (N): H 8.520 8.520 8.325 0.195 RESID 597 (Y): N 120.716 120.716 115.272 5.444 RESID 597 (Y): HA 5.584 5.584 5.658 -0.074 RESID 597 (Y): CA 53.901 53.901 55.945 -2.044 RESID 597 (Y): CB 37.432 37.432 41.238 -3.806 RESID 597 (Y): H 8.650 8.650 8.350 0.300 RESID 598 (E): N 118.075 118.075 119.043 -0.968 RESID 598 (E): HA 4.868 4.868 4.776 0.092 RESID 598 (E): CA 51.210 51.210 54.797 -3.587 RESID 598 (E): CB 32.241 32.241 32.933 -0.692 RESID 598 (E): H 8.822 8.822 8.736 0.086 RESID 599 (E): N 122.692 122.692 120.330 2.362 RESID 599 (E): HA 5.015 5.015 5.280 -0.265 RESID 599 (E): CA 52.847 52.847 55.221 -2.374 RESID 599 (E): CB 27.852 27.852 31.363 -3.511 RESID 599 (E): H 8.892 8.892 8.601 0.291 RESID 600 (V): N 125.296 125.296 120.947 4.349 RESID 600 (V): HA 4.585 4.585 4.418 0.167 RESID 600 (V): CA 56.932 56.932 60.369 -3.437 RESID 600 (V): CB 33.645 33.645 36.530 -2.885 RESID 600 (V): H 9.280 9.280 8.645 0.635 RESID 601 (L): N 123.816 123.816 124.992 -1.176 RESID 601 (L): HA 4.349 4.349 4.432 -0.083 RESID 601 (L): CA 52.625 52.625 56.198 -3.573 RESID 601 (L): CB 39.834 39.834 42.350 -2.516 RESID 601 (L): H 8.628 8.628 8.797 -0.169 RESID 602 (L): N 123.131 123.131 127.610 -4.479 RESID 602 (L): HA 3.729 3.729 4.042 -0.313 RESID 602 (L): CA 55.206 55.206 59.366 -4.160 RESID 602 (L): CB 38.582 38.582 41.754 -3.172 RESID 602 (L): H 8.183 8.183 8.227 -0.044 RESID 603 (S): N 109.799 109.799 109.611 0.188 RESID 603 (S): HA 4.228 4.228 4.485 -0.257 RESID 603 (S): CA 57.025 57.025 59.452 -2.426 RESID 603 (S): CB 59.696 59.696 62.432 -2.736 RESID 603 (S): H 7.731 7.731 8.523 -0.792 RESID 604 (N): N 120.726 120.726 119.529 1.197 RESID 604 (N): HA 5.134 5.134 5.150 -0.016 RESID 604 (N): CA 49.901 49.901 53.034 -3.133 RESID 604 (N): CB 36.854 36.854 40.190 -3.336 RESID 604 (N): H 7.952 7.952 8.191 -0.239 RESID 605 (I): N 115.439 115.439 120.392 -4.953 RESID 605 (I): HA 5.011 5.011 5.088 -0.077 RESID 605 (I): CA 57.761 57.761 60.730 -2.969 RESID 605 (I): CB 37.464 37.464 40.913 -3.449 RESID 605 (I): H 7.162 7.162 7.731 -0.569 RESID 606 (K): N 122.864 122.864 127.349 -4.485 RESID 606 (K): H 9.245 9.245 9.562 -0.317 RESID 607 (P): HA 4.870 4.870 4.857 0.013 RESID 607 (P): CA 59.942 59.942 62.938 -2.996 RESID 607 (P): CB 29.980 29.980 32.694 -2.714 RESID 608 (I): N 118.715 118.715 119.792 -1.077 RESID 608 (I): HA 3.910 3.910 4.225 -0.315 RESID 608 (I): CA 58.905 58.905 62.828 -3.923 RESID 608 (I): CB 34.964 34.964 38.803 -3.839 RESID 608 (I): H 8.363 8.363 8.831 -0.468 RESID 609 (L): N 124.451 124.451 115.914 8.537 RESID 609 (L): HA 4.251 4.251 4.829 -0.578 RESID 609 (L): CA 52.007 52.007 53.977 -1.970 RESID 609 (L): CB 39.827 39.827 43.531 -3.704 RESID 609 (L): H 8.034 8.034 7.620 0.414 N HA C CA CB H RESID 555 (M): ----- 0.160 ----- -3.941 -4.713 ----- RESID 556 (W): 2.161 -0.099 ----- -2.648 -0.605 -0.788 RESID 557 (K): -1.396 -0.081 ----- -3.664 ----- 0.804 RESID 558 (P): ----- -0.577 ----- -2.300 -3.574 ----- RESID 559 (G): 5.714 ----- ----- -3.167 ----- 1.141 RESID 560 (D): 0.346 -0.353 ----- -0.659 -4.385 0.164 RESID 561 (E): -2.516 0.510 ----- -4.037 -0.336 -0.166 RESID 562 (C): -6.198 0.195 ----- -4.436 -2.559 0.067 RESID 563 (F): -3.398 -0.148 ----- -1.980 -3.150 -0.144 RESID 564 (A): -4.858 0.131 ----- -2.589 -1.309 -0.326 RESID 565 (L): -0.771 -1.071 ----- -2.037 -1.770 -1.131 RESID 566 (Y): 7.118 0.123 ----- -5.363 -6.828 0.522 RESID 567 (W): 10.804 -0.806 ----- -2.122 -3.820 1.058 RESID 568 (E): -5.706 -0.940 ----- -1.554 -1.847 -2.795 RESID 569 (D): -3.706 -0.092 ----- -4.388 -1.235 -1.233 RESID 570 (N): -1.717 -0.440 ----- -2.184 -2.504 -0.193 RESID 571 (K): -2.067 -0.208 ----- -2.197 -2.871 -0.142 RESID 572 (F): -2.368 -0.262 ----- -2.192 -0.977 -0.354 RESID 573 (Y): -5.757 -0.177 ----- -2.671 -0.567 -0.559 RESID 574 (R): 1.486 -0.019 ----- -2.441 -2.571 0.163 RESID 575 (A): 3.095 0.277 ----- -2.892 -2.011 0.462 RESID 576 (E): -5.924 0.514 ----- -3.667 0.472 -0.397 RESID 577 (V): -3.313 -0.119 ----- -2.258 -1.927 0.328 RESID 578 (E): 0.447 0.141 ----- -2.155 -3.600 0.721 RESID 579 (A): -4.328 -0.249 ----- -3.000 -0.970 -0.166 RESID 580 (L): -2.815 -0.176 ----- -3.646 -0.944 0.187 RESID 581 (H): 4.447 ----- ----- ----- ----- -0.099 RESID 582 (S): -5.568 ----- ----- ----- ----- -0.659 RESID 583 (S): ----- -0.434 ----- -0.379 -3.982 ----- RESID 584 (G): -0.500 ----- ----- -3.720 ----- -0.744 RESID 585 (M): -1.880 -0.051 ----- -2.291 -2.194 0.311 RESID 586 (T): -2.752 -1.082 ----- -3.831 -0.813 -0.388 RESID 587 (A): -0.474 -0.050 ----- -2.703 -2.400 0.176 RESID 588 (V): -2.579 -0.288 ----- -2.251 -2.954 -0.180 RESID 589 (V): -0.854 0.401 ----- -4.239 -2.469 0.169 RESID 590 (K): -5.876 -0.397 ----- -3.663 -0.505 0.029 RESID 591 (F): -1.197 -0.185 ----- -2.119 -2.059 0.255 RESID 592 (I): 0.697 -0.393 ----- -2.737 -2.549 -0.078 RESID 593 (D): 1.254 ----- ----- ----- ----- 0.492 RESID 594 (Y): ----- -0.044 ----- ----- ----- ----- RESID 595 (G): -0.122 ----- ----- -2.079 ----- -0.648 RESID 596 (N): -4.194 -0.672 ----- -1.213 -6.080 0.195 RESID 597 (Y): 5.444 -0.074 ----- -2.044 -3.806 0.300 RESID 598 (E): -0.968 0.092 ----- -3.587 -0.692 0.086 RESID 599 (E): 2.362 -0.265 ----- -2.374 -3.511 0.291 RESID 600 (V): 4.349 0.167 ----- -3.437 -2.885 0.635 RESID 601 (L): -1.176 -0.083 ----- -3.573 -2.516 -0.169 RESID 602 (L): -4.479 -0.313 ----- -4.160 -3.172 -0.044 RESID 603 (S): 0.188 -0.257 ----- -2.426 -2.736 -0.792 RESID 604 (N): 1.197 -0.016 ----- -3.133 -3.336 -0.239 RESID 605 (I): -4.953 -0.077 ----- -2.969 -3.449 -0.569 RESID 606 (K): -4.485 ----- ----- ----- ----- -0.317 RESID 607 (P): ----- 0.013 ----- -2.996 -2.714 ----- RESID 608 (I): -1.077 -0.315 ----- -3.923 -3.839 -0.468 RESID 609 (L): 8.537 -0.578 ----- -1.970 -3.704 0.414 DATA CS_STAT_INFO N RMS: 4.001 ppm Count: 51 Average Difference: 0.683 +/- 3.982 ppm DATA CS_STAT_INFO HA RMS: 0.395 ppm Count: 54 Average Difference: 0.138 +/- 0.374 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.005 ppm Count: 50 Average Difference: 2.840 +/- 0.992 ppm DATA CS_STAT_INFO CB RMS: 2.932 ppm Count: 46 Average Difference: 2.543 +/- 1.477 ppm DATA CS_STAT_INFO HN RMS: 0.638 ppm Count: 51 Average Difference: 0.104 +/- 0.636 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 554 (K): N 126.040 126.040 120.992 5.048 RESID 554 (K): H 7.684 7.684 8.345 -0.661 RESID 555 (M): HA 4.538 4.538 4.204 0.334 RESID 555 (M): CA 51.252 51.252 54.514 -3.262 RESID 555 (M): CB 28.816 28.816 30.866 -2.050 RESID 556 (W): N 124.579 124.579 127.438 -2.859 RESID 556 (W): HA 4.552 4.552 4.481 0.071 RESID 556 (W): CA 54.260 54.260 57.240 -2.980 RESID 556 (W): CB 29.299 29.299 30.221 -0.922 RESID 556 (W): H 7.686 7.686 8.242 -0.556 RESID 557 (K): N 120.748 120.748 121.888 -1.140 RESID 557 (K): HA 4.717 4.717 4.837 -0.119 RESID 557 (K): CA 50.494 50.494 53.979 -3.485 RESID 557 (K): H 8.983 8.983 8.278 0.705 RESID 558 (P): HA 3.757 3.757 4.260 -0.503 RESID 558 (P): CA 60.972 60.972 63.585 -2.613 RESID 558 (P): CB 28.581 28.581 31.905 -3.324 RESID 559 (G): N 114.722 114.722 110.601 4.121 RESID 559 (G): CA 41.873 41.873 44.886 -3.013 RESID 559 (G): H 9.372 9.372 8.337 1.035 RESID 560 (D): N 121.253 121.253 120.746 0.507 RESID 560 (D): HA 4.522 4.522 4.884 -0.362 RESID 560 (D): CA 53.191 53.191 53.140 0.051 RESID 560 (D): CB 39.229 39.229 43.333 -4.104 RESID 560 (D): H 7.875 7.875 7.608 0.267 RESID 561 (E): N 121.105 121.105 123.603 -2.498 RESID 561 (E): HA 4.822 4.822 4.397 0.425 RESID 561 (E): CA 53.057 53.057 56.824 -3.767 RESID 561 (E): CB 28.765 28.765 28.227 0.538 RESID 561 (E): H 8.543 8.543 8.603 -0.060 RESID 562 (C): N 115.944 115.944 121.474 -5.530 RESID 562 (C): HA 4.854 4.854 4.595 0.259 RESID 562 (C): CA 53.649 53.649 57.821 -4.172 RESID 562 (C): CB 29.783 29.783 32.328 -2.545 RESID 562 (C): H 8.627 8.627 8.659 -0.031 RESID 563 (F): N 116.503 116.503 120.075 -3.572 RESID 563 (F): HA 5.049 5.049 5.071 -0.022 RESID 563 (F): CA 55.141 55.141 56.869 -1.728 RESID 563 (F): CB 39.077 39.077 41.617 -2.540 RESID 563 (F): H 8.936 8.936 9.066 -0.130 RESID 564 (A): N 122.486 122.486 128.077 -5.591 RESID 564 (A): HA 5.404 5.404 5.291 0.113 RESID 564 (A): CA 47.387 47.387 50.068 -2.681 RESID 564 (A): CB 21.089 21.089 21.735 -0.646 RESID 564 (A): H 9.195 9.195 9.573 -0.378 RESID 565 (L): N 123.611 123.611 127.939 -4.328 RESID 565 (L): HA 3.364 3.364 4.326 -0.962 RESID 565 (L): CA 52.469 52.469 54.882 -2.413 RESID 565 (L): CB 41.189 41.189 41.881 -0.692 RESID 565 (L): H 7.362 7.362 8.723 -1.361 RESID 566 (Y): N 131.717 131.717 127.923 3.794 RESID 566 (Y): HA 4.809 4.809 4.432 0.377 RESID 566 (Y): CA 52.496 52.496 58.352 -5.856 RESID 566 (Y): CB 34.849 34.849 41.133 -6.284 RESID 566 (Y): H 9.326 9.326 8.750 0.576 RESID 567 (W): N 128.045 128.045 119.628 8.417 RESID 567 (W): HA 3.935 3.935 4.630 -0.695 RESID 567 (W): CA 55.777 55.777 58.417 -2.640 RESID 567 (W): CB 25.421 25.421 29.053 -3.632 RESID 567 (W): H 8.312 8.312 7.484 0.828 RESID 568 (E): N 116.959 116.959 122.878 -5.919 RESID 568 (E): HA 2.739 2.739 3.570 -0.831 RESID 568 (E): CA 57.063 57.063 58.691 -1.628 RESID 568 (E): CB 26.947 26.947 28.591 -1.644 RESID 568 (E): H 3.785 3.785 6.491 -2.706 RESID 569 (D): N 111.935 111.935 114.396 -2.461 RESID 569 (D): HA 4.392 4.392 4.514 -0.122 RESID 569 (D): CA 49.150 49.150 53.382 -4.232 RESID 569 (D): CB 38.739 38.739 40.461 -1.722 RESID 569 (D): H 6.511 6.511 8.001 -1.490 RESID 570 (N): N 116.485 116.485 117.653 -1.168 RESID 570 (N): HA 3.902 3.902 4.477 -0.575 RESID 570 (N): CA 52.221 52.221 54.264 -2.043 RESID 570 (N): CB 35.296 35.296 37.854 -2.558 RESID 570 (N): H 8.091 8.091 8.274 -0.183 RESID 571 (K): N 116.593 116.593 118.833 -2.240 RESID 571 (K): HA 4.362 4.362 4.414 -0.052 RESID 571 (K): CA 51.825 51.825 54.030 -2.205 RESID 571 (K): CB 32.236 32.236 34.795 -2.559 RESID 571 (K): H 7.514 7.514 7.885 -0.371 RESID 572 (F): N 118.347 118.347 120.235 -1.888 RESID 572 (F): HA 4.865 4.865 4.759 0.106 RESID 572 (F): CA 55.573 55.573 58.475 -2.902 RESID 572 (F): CB 38.524 38.524 39.266 -0.742 RESID 572 (F): H 8.267 8.267 8.496 -0.229 RESID 573 (Y): N 117.867 117.867 123.440 -5.573 RESID 573 (Y): HA 4.949 4.949 5.111 -0.162 RESID 573 (Y): CA 54.084 54.084 56.477 -2.393 RESID 573 (Y): CB 41.199 41.199 42.992 -1.793 RESID 573 (Y): H 8.726 8.726 8.998 -0.272 RESID 574 (R): N 122.076 122.076 121.568 0.508 RESID 574 (R): HA 4.175 4.175 4.408 -0.233 RESID 574 (R): CA 54.620 54.620 56.250 -1.630 RESID 574 (R): CB 27.772 27.772 30.110 -2.338 RESID 574 (R): H 9.110 9.110 9.085 0.025 RESID 575 (A): N 127.941 127.941 125.623 2.318 RESID 575 (A): HA 5.014 5.014 4.722 0.292 RESID 575 (A): CA 48.488 48.488 51.079 -2.591 RESID 575 (A): CB 20.693 20.693 22.734 -2.041 RESID 575 (A): H 9.307 9.307 8.971 0.336 RESID 576 (E): N 118.347 118.347 124.224 -5.877 RESID 576 (E): HA 4.973 4.973 4.426 0.547 RESID 576 (E): CA 51.193 51.193 54.661 -3.468 RESID 576 (E): CB 30.980 30.980 30.302 0.678 RESID 576 (E): H 8.267 8.267 8.530 -0.263 RESID 577 (V): N 124.034 124.034 127.420 -3.386 RESID 577 (V): HA 3.402 3.402 3.422 -0.020 RESID 577 (V): CA 62.184 62.184 64.718 -2.534 RESID 577 (V): CB 28.796 28.796 30.832 -2.036 RESID 577 (V): H 8.840 8.840 8.256 0.584 RESID 578 (E): N 131.333 131.333 130.629 0.704 RESID 578 (E): HA 4.476 4.476 4.359 0.117 RESID 578 (E): CA 54.201 54.201 56.170 -1.969 RESID 578 (E): CB 27.969 27.969 31.411 -3.442 RESID 578 (E): H 9.368 9.368 8.756 0.612 RESID 579 (A): N 117.488 117.488 121.930 -4.442 RESID 579 (A): HA 4.314 4.314 4.489 -0.175 RESID 579 (A): CA 49.142 49.142 52.289 -3.147 RESID 579 (A): CB 19.563 19.563 20.306 -0.743 RESID 579 (A): H 7.681 7.681 8.029 -0.348 RESID 580 (L): N 122.399 122.399 124.374 -1.975 RESID 580 (L): HA 4.540 4.540 4.744 -0.204 RESID 580 (L): CA 50.734 50.734 53.932 -3.198 RESID 580 (L): CB 39.607 39.607 44.166 -4.559 RESID 580 (L): H 8.860 8.860 8.279 0.581 RESID 581 (H): N 123.783 123.783 119.224 4.559 RESID 581 (H): H 7.867 7.867 9.179 -1.312 RESID 582 (S): N 109.799 109.799 113.564 -3.765 RESID 582 (S): H 7.731 7.731 8.771 -1.040 RESID 583 (S): HA 4.191 4.191 4.528 -0.337 RESID 583 (S): CA 57.135 57.135 58.561 -1.426 RESID 583 (S): CB 61.202 61.202 63.776 -2.574 RESID 584 (G): N 108.532 108.532 110.327 -1.795 RESID 584 (G): CA 43.284 43.284 45.676 -2.392 RESID 584 (G): H 8.017 8.017 7.650 0.367 RESID 585 (M): N 113.817 113.817 117.941 -4.124 RESID 585 (M): HA 4.637 4.637 4.463 0.174 RESID 585 (M): CA 53.230 53.230 57.555 -4.325 RESID 585 (M): CB 31.595 31.595 32.084 -0.489 RESID 585 (M): H 8.057 8.057 8.521 -0.464 RESID 586 (T): N 107.993 107.993 110.069 -2.076 RESID 586 (T): HA 3.936 3.936 5.035 -1.099 RESID 586 (T): CA 55.762 55.762 60.097 -4.335 RESID 586 (T): CB 70.532 70.532 71.532 -1.000 RESID 586 (T): H 7.014 7.014 7.376 -0.362 RESID 587 (A): N 122.076 122.076 121.489 0.587 RESID 587 (A): HA 4.796 4.796 4.876 -0.080 RESID 587 (A): CA 47.732 47.732 51.042 -3.310 RESID 587 (A): CB 19.913 19.913 22.320 -2.407 RESID 587 (A): H 9.110 9.110 8.894 0.216 RESID 588 (V): N 120.263 120.263 123.431 -3.168 RESID 588 (V): HA 4.674 4.674 5.114 -0.440 RESID 588 (V): CA 59.314 59.314 61.130 -1.816 RESID 588 (V): CB 29.945 29.945 32.356 -2.411 RESID 588 (V): H 8.656 8.656 8.543 0.113 RESID 589 (V): N 120.768 120.768 121.945 -1.177 RESID 589 (V): HA 4.873 4.873 4.562 0.311 RESID 589 (V): CA 54.971 54.971 59.654 -4.684 RESID 589 (V): CB 31.584 31.584 35.318 -3.734 RESID 589 (V): H 9.082 9.082 8.848 0.234 RESID 590 (K): N 121.105 121.105 125.449 -4.344 RESID 590 (K): HA 4.425 4.425 5.081 -0.656 RESID 590 (K): CA 50.850 50.850 54.407 -3.557 RESID 590 (K): CB 32.552 32.552 33.984 -1.432 RESID 590 (K): H 8.534 8.534 8.457 0.077 RESID 591 (F): N 126.314 126.314 127.381 -1.067 RESID 591 (F): HA 4.325 4.325 4.642 -0.317 RESID 591 (F): CA 57.189 57.189 58.732 -1.543 RESID 591 (F): CB 35.700 35.700 38.813 -3.113 RESID 591 (F): H 8.511 8.511 8.737 -0.226 RESID 592 (I): N 124.308 124.308 123.981 0.327 RESID 592 (I): HA 3.475 3.475 4.039 -0.564 RESID 592 (I): CA 61.510 61.510 62.925 -1.415 RESID 592 (I): CB 35.178 35.178 37.136 -1.958 RESID 592 (I): H 7.677 7.677 8.252 -0.575 RESID 593 (D): N 119.217 119.217 118.796 0.421 RESID 593 (D): H 9.043 9.043 8.119 0.924 RESID 594 (Y): HA 4.683 4.683 4.654 0.029 RESID 595 (G): N 106.446 106.446 110.183 -3.737 RESID 595 (G): CA 43.136 43.136 46.157 -3.021 RESID 595 (G): H 8.036 8.036 8.724 -0.688 RESID 596 (N): N 114.398 114.398 115.808 -1.410 RESID 596 (N): HA 4.672 4.672 5.185 -0.513 RESID 596 (N): CA 50.263 50.263 51.473 -1.210 RESID 596 (N): CB 35.429 35.429 40.343 -4.913 RESID 596 (N): H 8.520 8.520 8.253 0.267 RESID 597 (Y): N 120.716 120.716 114.011 6.705 RESID 597 (Y): HA 5.584 5.584 5.776 -0.192 RESID 597 (Y): CA 53.901 53.901 55.609 -1.708 RESID 597 (Y): CB 37.432 37.432 41.211 -3.779 RESID 597 (Y): H 8.650 8.650 8.299 0.351 RESID 598 (E): N 118.075 118.075 117.806 0.269 RESID 598 (E): HA 4.868 4.868 4.724 0.144 RESID 598 (E): CA 51.210 51.210 54.734 -3.524 RESID 598 (E): CB 32.241 32.241 32.524 -0.283 RESID 598 (E): H 8.822 8.822 8.791 0.031 RESID 599 (E): N 122.692 122.692 120.149 2.543 RESID 599 (E): HA 5.015 5.015 5.080 -0.065 RESID 599 (E): CA 52.847 52.847 56.748 -3.901 RESID 599 (E): CB 27.852 27.852 30.613 -2.761 RESID 599 (E): H 8.892 8.892 8.606 0.286 RESID 600 (V): N 125.296 125.296 121.926 3.370 RESID 600 (V): HA 4.585 4.585 4.517 0.068 RESID 600 (V): CA 56.932 56.932 60.155 -3.223 RESID 600 (V): CB 33.645 33.645 36.063 -2.418 RESID 600 (V): H 9.280 9.280 9.010 0.270 RESID 601 (L): N 123.816 123.816 123.335 0.481 RESID 601 (L): HA 4.349 4.349 4.463 -0.114 RESID 601 (L): CA 52.625 52.625 55.851 -3.226 RESID 601 (L): CB 39.834 39.834 42.632 -2.798 RESID 601 (L): H 8.628 8.628 8.695 -0.067 RESID 602 (L): N 123.131 123.131 126.103 -2.972 RESID 602 (L): HA 3.729 3.729 4.117 -0.388 RESID 602 (L): CA 55.206 55.206 59.150 -3.944 RESID 602 (L): CB 38.582 38.582 41.692 -3.110 RESID 602 (L): H 8.183 8.183 8.820 -0.637 RESID 603 (S): N 109.799 109.799 111.562 -1.763 RESID 603 (S): HA 4.228 4.228 4.446 -0.218 RESID 603 (S): CA 57.025 57.025 60.045 -3.021 RESID 603 (S): CB 59.696 59.696 62.604 -2.908 RESID 603 (S): H 7.731 7.731 8.657 -0.926 RESID 604 (N): N 120.726 120.726 119.105 1.621 RESID 604 (N): HA 5.134 5.134 5.197 -0.064 RESID 604 (N): CA 49.901 49.901 53.196 -3.295 RESID 604 (N): CB 36.854 36.854 40.802 -3.948 RESID 604 (N): H 7.952 7.952 7.981 -0.029 RESID 605 (I): N 115.439 115.439 121.270 -5.831 RESID 605 (I): HA 5.011 5.011 4.879 0.132 RESID 605 (I): CA 57.761 57.761 61.113 -3.352 RESID 605 (I): CB 37.464 37.464 38.895 -1.431 RESID 605 (I): H 7.162 7.162 7.747 -0.585 RESID 606 (K): N 122.864 122.864 127.174 -4.310 RESID 606 (K): H 9.245 9.245 9.333 -0.088 RESID 607 (P): HA 4.870 4.870 4.835 0.035 RESID 607 (P): CA 59.942 59.942 62.735 -2.793 RESID 607 (P): CB 29.980 29.980 32.792 -2.812 RESID 608 (I): N 118.715 118.715 118.558 0.157 RESID 608 (I): HA 3.910 3.910 4.301 -0.391 RESID 608 (I): CA 58.905 58.905 62.740 -3.835 RESID 608 (I): CB 34.964 34.964 38.961 -3.997 RESID 608 (I): H 8.363 8.363 8.614 -0.251 RESID 609 (L): N 124.451 124.451 120.549 3.902 RESID 609 (L): HA 4.251 4.251 4.642 -0.391 RESID 609 (L): CA 52.007 52.007 54.827 -2.820 RESID 609 (L): CB 39.827 39.827 44.139 -4.312 RESID 609 (L): H 8.034 8.034 7.433 0.601 N HA C CA CB H RESID 555 (M): ----- 0.334 ----- -3.262 -2.050 ----- RESID 556 (W): -2.859 0.071 ----- -2.980 -0.922 -0.556 RESID 557 (K): -1.140 -0.119 ----- -3.485 ----- 0.705 RESID 558 (P): ----- -0.503 ----- -2.613 -3.324 ----- RESID 559 (G): 4.121 ----- ----- -3.013 ----- 1.035 RESID 560 (D): 0.507 -0.362 ----- 0.051 -4.104 0.267 RESID 561 (E): -2.498 0.425 ----- -3.767 0.538 -0.060 RESID 562 (C): -5.530 0.259 ----- -4.172 -2.545 -0.031 RESID 563 (F): -3.572 -0.022 ----- -1.728 -2.540 -0.130 RESID 564 (A): -5.591 0.113 ----- -2.681 -0.646 -0.378 RESID 565 (L): -4.328 -0.962 ----- -2.413 -0.692 -1.361 RESID 566 (Y): 3.794 0.377 ----- -5.856 -6.284 0.576 RESID 567 (W): 8.417 -0.695 ----- -2.640 -3.632 0.828 RESID 568 (E): -5.919 -0.831 ----- -1.628 -1.644 -2.706 RESID 569 (D): -2.461 -0.122 ----- -4.232 -1.722 -1.490 RESID 570 (N): -1.168 -0.575 ----- -2.043 -2.558 -0.183 RESID 571 (K): -2.240 -0.052 ----- -2.205 -2.559 -0.371 RESID 572 (F): -1.888 0.106 ----- -2.902 -0.742 -0.229 RESID 573 (Y): -5.573 -0.162 ----- -2.393 -1.793 -0.272 RESID 574 (R): 0.508 -0.233 ----- -1.630 -2.338 0.025 RESID 575 (A): 2.318 0.292 ----- -2.591 -2.041 0.336 RESID 576 (E): -5.877 0.547 ----- -3.468 0.678 -0.263 RESID 577 (V): -3.386 -0.020 ----- -2.534 -2.036 0.584 RESID 578 (E): 0.704 0.117 ----- -1.969 -3.442 0.612 RESID 579 (A): -4.442 -0.175 ----- -3.147 -0.743 -0.348 RESID 580 (L): -1.975 -0.204 ----- -3.198 -4.559 0.581 RESID 581 (H): 4.559 ----- ----- ----- ----- -1.312 RESID 582 (S): -3.765 ----- ----- ----- ----- -1.040 RESID 583 (S): ----- -0.337 ----- -1.426 -2.574 ----- RESID 584 (G): -1.795 ----- ----- -2.392 ----- 0.367 RESID 585 (M): -4.124 0.174 ----- -4.325 -0.489 -0.464 RESID 586 (T): -2.076 -1.099 ----- -4.335 -1.000 -0.362 RESID 587 (A): 0.587 -0.080 ----- -3.310 -2.407 0.216 RESID 588 (V): -3.168 -0.440 ----- -1.816 -2.411 0.113 RESID 589 (V): -1.177 0.311 ----- -4.684 -3.734 0.234 RESID 590 (K): -4.344 -0.656 ----- -3.557 -1.432 0.077 RESID 591 (F): -1.067 -0.317 ----- -1.543 -3.113 -0.226 RESID 592 (I): 0.327 -0.564 ----- -1.415 -1.958 -0.575 RESID 593 (D): 0.421 ----- ----- ----- ----- 0.924 RESID 594 (Y): ----- 0.029 ----- ----- ----- ----- RESID 595 (G): -3.737 ----- ----- -3.021 ----- -0.688 RESID 596 (N): -1.410 -0.513 ----- -1.210 -4.913 0.267 RESID 597 (Y): 6.705 -0.192 ----- -1.708 -3.779 0.351 RESID 598 (E): 0.269 0.144 ----- -3.524 -0.283 0.031 RESID 599 (E): 2.543 -0.065 ----- -3.901 -2.761 0.286 RESID 600 (V): 3.370 0.068 ----- -3.223 -2.418 0.270 RESID 601 (L): 0.481 -0.114 ----- -3.226 -2.798 -0.067 RESID 602 (L): -2.972 -0.388 ----- -3.944 -3.110 -0.637 RESID 603 (S): -1.763 -0.218 ----- -3.021 -2.908 -0.926 RESID 604 (N): 1.621 -0.064 ----- -3.295 -3.948 -0.029 RESID 605 (I): -5.831 0.132 ----- -3.352 -1.431 -0.585 RESID 606 (K): -4.310 ----- ----- ----- ----- -0.088 RESID 607 (P): ----- 0.035 ----- -2.793 -2.812 ----- RESID 608 (I): 0.157 -0.391 ----- -3.835 -3.997 -0.251 RESID 609 (L): 3.902 -0.391 ----- -2.820 -4.312 0.601 DATA CS_STAT_INFO N RMS: 3.564 ppm Count: 51 Average Difference: 1.012 +/- 3.451 ppm DATA CS_STAT_INFO HA RMS: 0.390 ppm Count: 54 Average Difference: 0.120 +/- 0.374 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.065 ppm Count: 50 Average Difference: 2.883 +/- 1.049 ppm DATA CS_STAT_INFO CB RMS: 2.785 ppm Count: 46 Average Difference: 2.398 +/- 1.432 ppm DATA CS_STAT_INFO HN RMS: 0.688 ppm Count: 51 Average Difference: 0.137 +/- 0.681 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 554 (K): N 126.040 126.040 121.090 4.950 RESID 554 (K): H 7.684 7.684 8.267 -0.583 RESID 555 (M): HA 4.538 4.538 4.450 0.088 RESID 555 (M): CA 51.252 51.252 55.122 -3.870 RESID 555 (M): CB 28.816 28.816 33.501 -4.685 RESID 556 (W): N 124.579 124.579 122.962 1.617 RESID 556 (W): HA 4.552 4.552 4.464 0.088 RESID 556 (W): CA 54.260 54.260 57.789 -3.529 RESID 556 (W): CB 29.299 29.299 29.954 -0.655 RESID 556 (W): H 7.686 7.686 8.135 -0.449 RESID 557 (K): N 120.748 120.748 121.133 -0.385 RESID 557 (K): HA 4.717 4.717 4.686 0.031 RESID 557 (K): CA 50.494 50.494 53.968 -3.474 RESID 557 (K): H 8.983 8.983 8.589 0.394 RESID 558 (P): HA 3.757 3.757 4.213 -0.456 RESID 558 (P): CA 60.972 60.972 63.046 -2.074 RESID 558 (P): CB 28.581 28.581 32.054 -3.473 RESID 559 (G): N 114.722 114.722 110.444 4.278 RESID 559 (G): CA 41.873 41.873 44.856 -2.983 RESID 559 (G): H 9.372 9.372 8.330 1.042 RESID 560 (D): N 121.253 121.253 120.791 0.462 RESID 560 (D): HA 4.522 4.522 4.865 -0.343 RESID 560 (D): CA 53.191 53.191 53.706 -0.515 RESID 560 (D): CB 39.229 39.229 43.518 -4.289 RESID 560 (D): H 7.875 7.875 7.601 0.274 RESID 561 (E): N 121.105 121.105 123.356 -2.251 RESID 561 (E): HA 4.822 4.822 4.162 0.660 RESID 561 (E): CA 53.057 53.057 57.415 -4.358 RESID 561 (E): CB 28.765 28.765 28.508 0.257 RESID 561 (E): H 8.543 8.543 8.609 -0.066 RESID 562 (C): N 115.944 115.944 121.366 -5.422 RESID 562 (C): HA 4.854 4.854 4.600 0.254 RESID 562 (C): CA 53.649 53.649 57.679 -4.030 RESID 562 (C): CB 29.783 29.783 32.407 -2.624 RESID 562 (C): H 8.627 8.627 8.763 -0.136 RESID 563 (F): N 116.503 116.503 120.619 -4.116 RESID 563 (F): HA 5.049 5.049 5.333 -0.284 RESID 563 (F): CA 55.141 55.141 56.735 -1.594 RESID 563 (F): CB 39.077 39.077 41.684 -2.607 RESID 563 (F): H 8.936 8.936 8.988 -0.052 RESID 564 (A): N 122.486 122.486 128.217 -5.731 RESID 564 (A): HA 5.404 5.404 5.180 0.224 RESID 564 (A): CA 47.387 47.387 50.118 -2.731 RESID 564 (A): CB 21.089 21.089 21.717 -0.628 RESID 564 (A): H 9.195 9.195 9.540 -0.345 RESID 565 (L): N 123.611 123.611 129.088 -5.477 RESID 565 (L): HA 3.364 3.364 4.449 -1.085 RESID 565 (L): CA 52.469 52.469 54.947 -2.478 RESID 565 (L): CB 41.189 41.189 40.965 0.224 RESID 565 (L): H 7.362 7.362 8.598 -1.236 RESID 566 (Y): N 131.717 131.717 127.440 4.277 RESID 566 (Y): HA 4.809 4.809 4.448 0.361 RESID 566 (Y): CA 52.496 52.496 58.651 -6.155 RESID 566 (Y): CB 34.849 34.849 40.667 -5.818 RESID 566 (Y): H 9.326 9.326 8.640 0.686 RESID 567 (W): N 128.045 128.045 119.545 8.500 RESID 567 (W): HA 3.935 3.935 4.783 -0.848 RESID 567 (W): CA 55.777 55.777 57.772 -1.995 RESID 567 (W): CB 25.421 25.421 29.350 -3.929 RESID 567 (W): H 8.312 8.312 7.194 1.118 RESID 568 (E): N 116.959 116.959 123.170 -6.211 RESID 568 (E): HA 2.739 2.739 3.494 -0.755 RESID 568 (E): CA 57.063 57.063 58.714 -1.651 RESID 568 (E): CB 26.947 26.947 28.757 -1.810 RESID 568 (E): H 3.785 3.785 6.562 -2.777 RESID 569 (D): N 111.935 111.935 115.223 -3.288 RESID 569 (D): HA 4.392 4.392 4.508 -0.116 RESID 569 (D): CA 49.150 49.150 52.799 -3.649 RESID 569 (D): CB 38.739 38.739 40.178 -1.439 RESID 569 (D): H 6.511 6.511 8.024 -1.513 RESID 570 (N): N 116.485 116.485 116.861 -0.376 RESID 570 (N): HA 3.902 3.902 4.490 -0.588 RESID 570 (N): CA 52.221 52.221 54.230 -2.010 RESID 570 (N): CB 35.296 35.296 37.517 -2.221 RESID 570 (N): H 8.091 8.091 8.337 -0.246 RESID 571 (K): N 116.593 116.593 117.873 -1.280 RESID 571 (K): HA 4.362 4.362 4.285 0.077 RESID 571 (K): CA 51.825 51.825 53.973 -2.148 RESID 571 (K): CB 32.236 32.236 36.001 -3.765 RESID 571 (K): H 7.514 7.514 7.499 0.015 RESID 572 (F): N 118.347 118.347 119.089 -0.742 RESID 572 (F): HA 4.865 4.865 4.792 0.073 RESID 572 (F): CA 55.573 55.573 58.548 -2.975 RESID 572 (F): CB 38.524 38.524 40.039 -1.515 RESID 572 (F): H 8.267 8.267 8.199 0.068 RESID 573 (Y): N 117.867 117.867 119.570 -1.703 RESID 573 (Y): HA 4.949 4.949 5.112 -0.163 RESID 573 (Y): CA 54.084 54.084 56.941 -2.857 RESID 573 (Y): CB 41.199 41.199 42.694 -1.495 RESID 573 (Y): H 8.726 8.726 9.184 -0.458 RESID 574 (R): N 122.076 122.076 121.710 0.366 RESID 574 (R): HA 4.175 4.175 4.161 0.014 RESID 574 (R): CA 54.620 54.620 56.761 -2.141 RESID 574 (R): CB 27.772 27.772 30.145 -2.373 RESID 574 (R): H 9.110 9.110 9.341 -0.231 RESID 575 (A): N 127.941 127.941 126.575 1.366 RESID 575 (A): HA 5.014 5.014 4.993 0.021 RESID 575 (A): CA 48.488 48.488 50.865 -2.377 RESID 575 (A): CB 20.693 20.693 22.591 -1.898 RESID 575 (A): H 9.307 9.307 9.111 0.196 RESID 576 (E): N 118.347 118.347 125.409 -7.062 RESID 576 (E): HA 4.973 4.973 4.318 0.655 RESID 576 (E): CA 51.193 51.193 55.191 -3.998 RESID 576 (E): CB 30.980 30.980 29.873 1.107 RESID 576 (E): H 8.267 8.267 8.740 -0.473 RESID 577 (V): N 124.034 124.034 127.126 -3.092 RESID 577 (V): HA 3.402 3.402 3.548 -0.146 RESID 577 (V): CA 62.184 62.184 64.181 -1.997 RESID 577 (V): CB 28.796 28.796 30.645 -1.849 RESID 577 (V): H 8.840 8.840 8.449 0.391 RESID 578 (E): N 131.333 131.333 131.037 0.296 RESID 578 (E): HA 4.476 4.476 4.361 0.115 RESID 578 (E): CA 54.201 54.201 56.345 -2.144 RESID 578 (E): CB 27.969 27.969 31.441 -3.472 RESID 578 (E): H 9.368 9.368 8.775 0.593 RESID 579 (A): N 117.488 117.488 121.901 -4.413 RESID 579 (A): HA 4.314 4.314 4.499 -0.185 RESID 579 (A): CA 49.142 49.142 52.134 -2.992 RESID 579 (A): CB 19.563 19.563 20.444 -0.881 RESID 579 (A): H 7.681 7.681 7.999 -0.318 RESID 580 (L): N 122.399 122.399 125.433 -3.034 RESID 580 (L): HA 4.540 4.540 4.704 -0.164 RESID 580 (L): CA 50.734 50.734 54.056 -3.322 RESID 580 (L): CB 39.607 39.607 42.023 -2.417 RESID 580 (L): H 8.860 8.860 8.483 0.377 RESID 581 (H): N 123.783 123.783 125.350 -1.567 RESID 581 (H): H 7.867 7.867 7.957 -0.090 RESID 582 (S): N 109.799 109.799 116.213 -6.414 RESID 582 (S): H 7.731 7.731 7.589 0.142 RESID 583 (S): HA 4.191 4.191 4.312 -0.121 RESID 583 (S): CA 57.135 57.135 60.064 -2.929 RESID 583 (S): CB 61.202 61.202 63.171 -1.969 RESID 584 (G): N 108.532 108.532 107.185 1.347 RESID 584 (G): CA 43.284 43.284 46.342 -3.058 RESID 584 (G): H 8.017 8.017 7.960 0.057 RESID 585 (M): N 113.817 113.817 113.056 0.761 RESID 585 (M): HA 4.637 4.637 4.686 -0.049 RESID 585 (M): CA 53.230 53.230 55.962 -2.732 RESID 585 (M): CB 31.595 31.595 34.523 -2.928 RESID 585 (M): H 8.057 8.057 7.923 0.134 RESID 586 (T): N 107.993 107.993 111.389 -3.396 RESID 586 (T): HA 3.936 3.936 5.215 -1.279 RESID 586 (T): CA 55.762 55.762 60.373 -4.611 RESID 586 (T): CB 70.532 70.532 72.335 -1.804 RESID 586 (T): H 7.014 7.014 7.479 -0.466 RESID 587 (A): N 122.076 122.076 121.785 0.291 RESID 587 (A): HA 4.796 4.796 4.987 -0.191 RESID 587 (A): CA 47.732 47.732 51.127 -3.395 RESID 587 (A): CB 19.913 19.913 22.333 -2.420 RESID 587 (A): H 9.110 9.110 8.576 0.534 RESID 588 (V): N 120.263 120.263 121.765 -1.502 RESID 588 (V): HA 4.674 4.674 4.913 -0.239 RESID 588 (V): CA 59.314 59.314 60.661 -1.347 RESID 588 (V): CB 29.945 29.945 33.889 -3.945 RESID 588 (V): H 8.656 8.656 8.553 0.103 RESID 589 (V): N 120.768 120.768 121.182 -0.414 RESID 589 (V): HA 4.873 4.873 4.666 0.207 RESID 589 (V): CA 54.971 54.971 60.061 -5.090 RESID 589 (V): CB 31.584 31.584 34.853 -3.269 RESID 589 (V): H 9.082 9.082 8.259 0.823 RESID 590 (K): N 121.105 121.105 126.722 -5.617 RESID 590 (K): HA 4.425 4.425 4.945 -0.520 RESID 590 (K): CA 50.850 50.850 54.653 -3.803 RESID 590 (K): CB 32.552 32.552 33.773 -1.221 RESID 590 (K): H 8.534 8.534 8.816 -0.282 RESID 591 (F): N 126.314 126.314 127.174 -0.860 RESID 591 (F): HA 4.325 4.325 4.660 -0.335 RESID 591 (F): CA 57.189 57.189 58.921 -1.732 RESID 591 (F): CB 35.700 35.700 38.337 -2.637 RESID 591 (F): H 8.511 8.511 8.894 -0.383 RESID 592 (I): N 124.308 124.308 124.893 -0.585 RESID 592 (I): HA 3.475 3.475 3.954 -0.479 RESID 592 (I): CA 61.510 61.510 63.570 -2.060 RESID 592 (I): CB 35.178 35.178 37.206 -2.028 RESID 592 (I): H 7.677 7.677 8.821 -1.144 RESID 593 (D): N 119.217 119.217 119.394 -0.177 RESID 593 (D): H 9.043 9.043 8.573 0.470 RESID 594 (Y): HA 4.683 4.683 4.668 0.015 RESID 595 (G): N 106.446 106.446 108.458 -2.012 RESID 595 (G): CA 43.136 43.136 45.825 -2.689 RESID 595 (G): H 8.036 8.036 8.934 -0.898 RESID 596 (N): N 114.398 114.398 116.831 -2.433 RESID 596 (N): HA 4.672 4.672 5.094 -0.422 RESID 596 (N): CA 50.263 50.263 51.279 -1.016 RESID 596 (N): CB 35.429 35.429 40.017 -4.588 RESID 596 (N): H 8.520 8.520 8.189 0.331 RESID 597 (Y): N 120.716 120.716 113.456 7.260 RESID 597 (Y): HA 5.584 5.584 5.820 -0.236 RESID 597 (Y): CA 53.901 53.901 56.041 -2.140 RESID 597 (Y): CB 37.432 37.432 41.659 -4.227 RESID 597 (Y): H 8.650 8.650 8.038 0.612 RESID 598 (E): N 118.075 118.075 117.771 0.304 RESID 598 (E): HA 4.868 4.868 4.651 0.217 RESID 598 (E): CA 51.210 51.210 54.737 -3.527 RESID 598 (E): CB 32.241 32.241 32.216 0.025 RESID 598 (E): H 8.822 8.822 8.642 0.180 RESID 599 (E): N 122.692 122.692 119.987 2.705 RESID 599 (E): HA 5.015 5.015 4.990 0.025 RESID 599 (E): CA 52.847 52.847 57.492 -4.645 RESID 599 (E): CB 27.852 27.852 30.294 -2.442 RESID 599 (E): H 8.892 8.892 8.586 0.306 RESID 600 (V): N 125.296 125.296 122.283 3.013 RESID 600 (V): HA 4.585 4.585 4.417 0.168 RESID 600 (V): CA 56.932 56.932 60.811 -3.879 RESID 600 (V): CB 33.645 33.645 35.755 -2.110 RESID 600 (V): H 9.280 9.280 8.783 0.497 RESID 601 (L): N 123.816 123.816 124.298 -0.482 RESID 601 (L): HA 4.349 4.349 4.458 -0.109 RESID 601 (L): CA 52.625 52.625 56.449 -3.824 RESID 601 (L): CB 39.834 39.834 42.528 -2.694 RESID 601 (L): H 8.628 8.628 8.559 0.069 RESID 602 (L): N 123.131 123.131 126.080 -2.949 RESID 602 (L): HA 3.729 3.729 4.172 -0.443 RESID 602 (L): CA 55.206 55.206 58.795 -3.589 RESID 602 (L): CB 38.582 38.582 41.746 -3.164 RESID 602 (L): H 8.183 8.183 9.074 -0.891 RESID 603 (S): N 109.799 109.799 109.997 -0.198 RESID 603 (S): HA 4.228 4.228 4.393 -0.165 RESID 603 (S): CA 57.025 57.025 59.904 -2.879 RESID 603 (S): CB 59.696 59.696 62.868 -3.172 RESID 603 (S): H 7.731 7.731 8.671 -0.940 RESID 604 (N): N 120.726 120.726 117.618 3.108 RESID 604 (N): HA 5.134 5.134 5.171 -0.037 RESID 604 (N): CA 49.901 49.901 52.855 -2.954 RESID 604 (N): CB 36.854 36.854 40.695 -3.841 RESID 604 (N): H 7.952 7.952 7.696 0.256 RESID 605 (I): N 115.439 115.439 121.965 -6.526 RESID 605 (I): HA 5.011 5.011 5.141 -0.130 RESID 605 (I): CA 57.761 57.761 61.057 -3.296 RESID 605 (I): CB 37.464 37.464 39.616 -2.152 RESID 605 (I): H 7.162 7.162 7.583 -0.421 RESID 606 (K): N 122.864 122.864 127.424 -4.560 RESID 606 (K): H 9.245 9.245 9.129 0.116 RESID 607 (P): HA 4.870 4.870 4.659 0.211 RESID 607 (P): CA 59.942 59.942 63.729 -3.787 RESID 607 (P): CB 29.980 29.980 32.520 -2.541 RESID 608 (I): N 118.715 118.715 120.500 -1.785 RESID 608 (I): HA 3.910 3.910 4.218 -0.308 RESID 608 (I): CA 58.905 58.905 62.791 -3.886 RESID 608 (I): CB 34.964 34.964 38.922 -3.958 RESID 608 (I): H 8.363 8.363 9.011 -0.648 RESID 609 (L): N 124.451 124.451 117.301 7.150 RESID 609 (L): HA 4.251 4.251 4.511 -0.260 RESID 609 (L): CA 52.007 52.007 55.507 -3.500 RESID 609 (L): CB 39.827 39.827 43.298 -3.471 RESID 609 (L): H 8.034 8.034 7.703 0.331 N HA C CA CB H RESID 555 (M): ----- 0.088 ----- -3.870 -4.685 ----- RESID 556 (W): 1.617 0.088 ----- -3.529 -0.655 -0.449 RESID 557 (K): -0.385 0.031 ----- -3.474 ----- 0.394 RESID 558 (P): ----- -0.456 ----- -2.074 -3.473 ----- RESID 559 (G): 4.278 ----- ----- -2.983 ----- 1.042 RESID 560 (D): 0.462 -0.343 ----- -0.515 -4.289 0.274 RESID 561 (E): -2.251 0.660 ----- -4.358 0.257 -0.066 RESID 562 (C): -5.422 0.254 ----- -4.030 -2.624 -0.136 RESID 563 (F): -4.116 -0.284 ----- -1.594 -2.607 -0.052 RESID 564 (A): -5.731 0.224 ----- -2.731 -0.628 -0.345 RESID 565 (L): -5.477 -1.085 ----- -2.478 0.224 -1.236 RESID 566 (Y): 4.277 0.361 ----- -6.155 -5.818 0.686 RESID 567 (W): 8.500 -0.848 ----- -1.995 -3.929 1.118 RESID 568 (E): -6.211 -0.755 ----- -1.651 -1.810 -2.777 RESID 569 (D): -3.288 -0.116 ----- -3.649 -1.439 -1.513 RESID 570 (N): -0.376 -0.588 ----- -2.010 -2.221 -0.246 RESID 571 (K): -1.280 0.077 ----- -2.148 -3.765 0.015 RESID 572 (F): -0.742 0.073 ----- -2.975 -1.515 0.068 RESID 573 (Y): -1.703 -0.163 ----- -2.857 -1.495 -0.458 RESID 574 (R): 0.366 0.014 ----- -2.141 -2.373 -0.231 RESID 575 (A): 1.366 0.021 ----- -2.377 -1.898 0.196 RESID 576 (E): -7.062 0.655 ----- -3.998 1.107 -0.473 RESID 577 (V): -3.092 -0.146 ----- -1.997 -1.849 0.391 RESID 578 (E): 0.296 0.115 ----- -2.144 -3.472 0.593 RESID 579 (A): -4.413 -0.185 ----- -2.992 -0.881 -0.318 RESID 580 (L): -3.034 -0.164 ----- -3.322 -2.417 0.377 RESID 581 (H): -1.567 ----- ----- ----- ----- -0.090 RESID 582 (S): -6.414 ----- ----- ----- ----- 0.142 RESID 583 (S): ----- -0.121 ----- -2.929 -1.969 ----- RESID 584 (G): 1.347 ----- ----- -3.058 ----- 0.057 RESID 585 (M): 0.761 -0.049 ----- -2.732 -2.928 0.134 RESID 586 (T): -3.396 -1.279 ----- -4.611 -1.804 -0.466 RESID 587 (A): 0.291 -0.191 ----- -3.395 -2.420 0.534 RESID 588 (V): -1.502 -0.239 ----- -1.347 -3.945 0.103 RESID 589 (V): -0.414 0.207 ----- -5.090 -3.269 0.823 RESID 590 (K): -5.617 -0.520 ----- -3.803 -1.221 -0.282 RESID 591 (F): -0.860 -0.335 ----- -1.732 -2.637 -0.383 RESID 592 (I): -0.585 -0.479 ----- -2.060 -2.028 -1.144 RESID 593 (D): -0.177 ----- ----- ----- ----- 0.470 RESID 594 (Y): ----- 0.015 ----- ----- ----- ----- RESID 595 (G): -2.012 ----- ----- -2.689 ----- -0.898 RESID 596 (N): -2.433 -0.422 ----- -1.016 -4.588 0.331 RESID 597 (Y): 7.260 -0.236 ----- -2.140 -4.227 0.612 RESID 598 (E): 0.304 0.217 ----- -3.527 0.025 0.180 RESID 599 (E): 2.705 0.025 ----- -4.645 -2.442 0.306 RESID 600 (V): 3.013 0.168 ----- -3.879 -2.110 0.497 RESID 601 (L): -0.482 -0.109 ----- -3.824 -2.694 0.069 RESID 602 (L): -2.949 -0.443 ----- -3.589 -3.164 -0.891 RESID 603 (S): -0.198 -0.165 ----- -2.879 -3.172 -0.940 RESID 604 (N): 3.108 -0.037 ----- -2.954 -3.841 0.256 RESID 605 (I): -6.526 -0.130 ----- -3.296 -2.152 -0.421 RESID 606 (K): -4.560 ----- ----- ----- ----- 0.116 RESID 607 (P): ----- 0.211 ----- -3.787 -2.541 ----- RESID 608 (I): -1.785 -0.308 ----- -3.886 -3.958 -0.648 RESID 609 (L): 7.150 -0.260 ----- -3.500 -3.471 0.331 DATA CS_STAT_INFO N RMS: 3.714 ppm Count: 51 Average Difference: 0.863 +/- 3.649 ppm DATA CS_STAT_INFO HA RMS: 0.405 ppm Count: 54 Average Difference: 0.093 +/- 0.397 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.191 ppm Count: 50 Average Difference: 3.008 +/- 1.077 ppm DATA CS_STAT_INFO CB RMS: 2.830 ppm Count: 46 Average Difference: 2.452 +/- 1.428 ppm DATA CS_STAT_INFO HN RMS: 0.682 ppm Count: 51 Average Difference: 0.097 +/- 0.682 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 554 (K): N 126.040 126.040 125.601 0.439 RESID 554 (K): H 7.684 7.684 8.417 -0.733 RESID 555 (M): HA 4.538 4.538 4.617 -0.079 RESID 555 (M): CA 51.252 51.252 55.007 -3.755 RESID 555 (M): CB 28.816 28.816 32.601 -3.785 RESID 556 (W): N 124.579 124.579 123.029 1.550 RESID 556 (W): HA 4.552 4.552 4.636 -0.084 RESID 556 (W): CA 54.260 54.260 57.409 -3.149 RESID 556 (W): CB 29.299 29.299 30.178 -0.879 RESID 556 (W): H 7.686 7.686 8.011 -0.325 RESID 557 (K): N 120.748 120.748 122.472 -1.724 RESID 557 (K): HA 4.717 4.717 4.738 -0.021 RESID 557 (K): CA 50.494 50.494 54.112 -3.618 RESID 557 (K): H 8.983 8.983 8.452 0.531 RESID 558 (P): HA 3.757 3.757 4.374 -0.617 RESID 558 (P): CA 60.972 60.972 63.197 -2.225 RESID 558 (P): CB 28.581 28.581 32.277 -3.696 RESID 559 (G): N 114.722 114.722 110.302 4.420 RESID 559 (G): CA 41.873 41.873 45.038 -3.165 RESID 559 (G): H 9.372 9.372 8.326 1.046 RESID 560 (D): N 121.253 121.253 121.064 0.189 RESID 560 (D): HA 4.522 4.522 4.863 -0.341 RESID 560 (D): CA 53.191 53.191 53.400 -0.209 RESID 560 (D): CB 39.229 39.229 42.673 -3.444 RESID 560 (D): H 7.875 7.875 7.657 0.218 RESID 561 (E): N 121.105 121.105 123.663 -2.558 RESID 561 (E): HA 4.822 4.822 4.306 0.516 RESID 561 (E): CA 53.057 53.057 56.911 -3.854 RESID 561 (E): CB 28.765 28.765 27.988 0.777 RESID 561 (E): H 8.543 8.543 8.674 -0.131 RESID 562 (C): N 115.944 115.944 122.051 -6.107 RESID 562 (C): HA 4.854 4.854 4.546 0.308 RESID 562 (C): CA 53.649 53.649 58.495 -4.846 RESID 562 (C): CB 29.783 29.783 32.594 -2.811 RESID 562 (C): H 8.627 8.627 8.812 -0.184 RESID 563 (F): N 116.503 116.503 121.230 -4.727 RESID 563 (F): HA 5.049 5.049 4.890 0.159 RESID 563 (F): CA 55.141 55.141 57.006 -1.865 RESID 563 (F): CB 39.077 39.077 40.556 -1.479 RESID 563 (F): H 8.936 8.936 9.277 -0.341 RESID 564 (A): N 122.486 122.486 128.555 -6.069 RESID 564 (A): HA 5.404 5.404 4.942 0.462 RESID 564 (A): CA 47.387 47.387 50.132 -2.745 RESID 564 (A): CB 21.089 21.089 21.204 -0.115 RESID 564 (A): H 9.195 9.195 9.420 -0.225 RESID 565 (L): N 123.611 123.611 128.383 -4.772 RESID 565 (L): HA 3.364 3.364 4.284 -0.920 RESID 565 (L): CA 52.469 52.469 54.697 -2.228 RESID 565 (L): CB 41.189 41.189 41.102 0.087 RESID 565 (L): H 7.362 7.362 8.228 -0.866 RESID 566 (Y): N 131.717 131.717 127.763 3.954 RESID 566 (Y): HA 4.809 4.809 4.410 0.399 RESID 566 (Y): CA 52.496 52.496 58.789 -6.293 RESID 566 (Y): CB 34.849 34.849 40.688 -5.839 RESID 566 (Y): H 9.326 9.326 8.962 0.364 RESID 567 (W): N 128.045 128.045 120.247 7.798 RESID 567 (W): HA 3.935 3.935 4.726 -0.791 RESID 567 (W): CA 55.777 55.777 58.152 -2.375 RESID 567 (W): CB 25.421 25.421 29.065 -3.644 RESID 567 (W): H 8.312 8.312 7.598 0.714 RESID 568 (E): N 116.959 116.959 123.064 -6.105 RESID 568 (E): HA 2.739 2.739 3.629 -0.890 RESID 568 (E): CA 57.063 57.063 58.746 -1.683 RESID 568 (E): CB 26.947 26.947 28.668 -1.721 RESID 568 (E): H 3.785 3.785 6.505 -2.720 RESID 569 (D): N 111.935 111.935 114.202 -2.267 RESID 569 (D): HA 4.392 4.392 4.511 -0.119 RESID 569 (D): CA 49.150 49.150 53.294 -4.144 RESID 569 (D): CB 38.739 38.739 40.180 -1.441 RESID 569 (D): H 6.511 6.511 7.751 -1.240 RESID 570 (N): N 116.485 116.485 117.890 -1.405 RESID 570 (N): HA 3.902 3.902 4.466 -0.564 RESID 570 (N): CA 52.221 52.221 54.353 -2.132 RESID 570 (N): CB 35.296 35.296 37.753 -2.457 RESID 570 (N): H 8.091 8.091 8.114 -0.023 RESID 571 (K): N 116.593 116.593 118.338 -1.745 RESID 571 (K): HA 4.362 4.362 4.580 -0.218 RESID 571 (K): CA 51.825 51.825 53.721 -1.896 RESID 571 (K): CB 32.236 32.236 35.422 -3.186 RESID 571 (K): H 7.514 7.514 7.845 -0.331 RESID 572 (F): N 118.347 118.347 120.834 -2.487 RESID 572 (F): HA 4.865 4.865 4.722 0.143 RESID 572 (F): CA 55.573 55.573 58.663 -3.090 RESID 572 (F): CB 38.524 38.524 39.317 -0.793 RESID 572 (F): H 8.267 8.267 8.619 -0.352 RESID 573 (Y): N 117.867 117.867 121.615 -3.748 RESID 573 (Y): HA 4.949 4.949 5.129 -0.180 RESID 573 (Y): CA 54.084 54.084 56.764 -2.680 RESID 573 (Y): CB 41.199 41.199 43.002 -1.802 RESID 573 (Y): H 8.726 8.726 9.204 -0.478 RESID 574 (R): N 122.076 122.076 123.106 -1.030 RESID 574 (R): HA 4.175 4.175 4.119 0.056 RESID 574 (R): CA 54.620 54.620 57.177 -2.557 RESID 574 (R): CB 27.772 27.772 29.473 -1.701 RESID 574 (R): H 9.110 9.110 9.228 -0.118 RESID 575 (A): N 127.941 127.941 126.838 1.103 RESID 575 (A): HA 5.014 5.014 4.943 0.071 RESID 575 (A): CA 48.488 48.488 50.378 -1.890 RESID 575 (A): CB 20.693 20.693 22.963 -2.271 RESID 575 (A): H 9.307 9.307 9.179 0.128 RESID 576 (E): N 118.347 118.347 124.536 -6.189 RESID 576 (E): HA 4.973 4.973 4.297 0.676 RESID 576 (E): CA 51.193 51.193 54.953 -3.760 RESID 576 (E): CB 30.980 30.980 30.368 0.612 RESID 576 (E): H 8.267 8.267 8.515 -0.248 RESID 577 (V): N 124.034 124.034 127.154 -3.120 RESID 577 (V): HA 3.402 3.402 3.497 -0.095 RESID 577 (V): CA 62.184 62.184 64.644 -2.460 RESID 577 (V): CB 28.796 28.796 31.206 -2.410 RESID 577 (V): H 8.840 8.840 7.926 0.914 RESID 578 (E): N 131.333 131.333 129.969 1.364 RESID 578 (E): HA 4.476 4.476 4.347 0.129 RESID 578 (E): CA 54.201 54.201 56.099 -1.897 RESID 578 (E): CB 27.969 27.969 31.463 -3.494 RESID 578 (E): H 9.368 9.368 8.786 0.582 RESID 579 (A): N 117.488 117.488 122.347 -4.859 RESID 579 (A): HA 4.314 4.314 4.636 -0.322 RESID 579 (A): CA 49.142 49.142 52.262 -3.120 RESID 579 (A): CB 19.563 19.563 19.948 -0.385 RESID 579 (A): H 7.681 7.681 7.947 -0.266 RESID 580 (L): N 122.399 122.399 125.517 -3.118 RESID 580 (L): HA 4.540 4.540 4.687 -0.147 RESID 580 (L): CA 50.734 50.734 53.053 -2.320 RESID 580 (L): CB 39.607 39.607 40.815 -1.208 RESID 580 (L): H 8.860 8.860 8.446 0.414 RESID 581 (H): N 123.783 123.783 122.197 1.586 RESID 581 (H): H 7.867 7.867 8.070 -0.203 RESID 582 (S): N 109.799 109.799 115.617 -5.818 RESID 582 (S): H 7.731 7.731 8.609 -0.878 RESID 583 (S): HA 4.191 4.191 4.408 -0.217 RESID 583 (S): CA 57.135 57.135 58.876 -1.740 RESID 583 (S): CB 61.202 61.202 63.080 -1.878 RESID 584 (G): N 108.532 108.532 109.142 -0.610 RESID 584 (G): CA 43.284 43.284 44.811 -1.527 RESID 584 (G): H 8.017 8.017 7.438 0.579 RESID 585 (M): N 113.817 113.817 117.732 -3.915 RESID 585 (M): HA 4.637 4.637 4.659 -0.022 RESID 585 (M): CA 53.230 53.230 56.132 -2.902 RESID 585 (M): CB 31.595 31.595 31.982 -0.387 RESID 585 (M): H 8.057 8.057 8.441 -0.384 RESID 586 (T): N 107.993 107.993 110.300 -2.307 RESID 586 (T): HA 3.936 3.936 4.815 -0.879 RESID 586 (T): CA 55.762 55.762 59.996 -4.234 RESID 586 (T): CB 70.532 70.532 71.197 -0.665 RESID 586 (T): H 7.014 7.014 7.580 -0.566 RESID 587 (A): N 122.076 122.076 121.395 0.681 RESID 587 (A): HA 4.796 4.796 4.726 0.070 RESID 587 (A): CA 47.732 47.732 51.383 -3.651 RESID 587 (A): CB 19.913 19.913 22.283 -2.370 RESID 587 (A): H 9.110 9.110 8.449 0.661 RESID 588 (V): N 120.263 120.263 123.043 -2.780 RESID 588 (V): HA 4.674 4.674 4.779 -0.105 RESID 588 (V): CA 59.314 59.314 61.401 -2.087 RESID 588 (V): CB 29.945 29.945 32.838 -2.893 RESID 588 (V): H 8.656 8.656 8.351 0.305 RESID 589 (V): N 120.768 120.768 119.846 0.922 RESID 589 (V): HA 4.873 4.873 4.587 0.286 RESID 589 (V): CA 54.971 54.971 59.461 -4.490 RESID 589 (V): CB 31.584 31.584 34.636 -3.052 RESID 589 (V): H 9.082 9.082 9.143 -0.061 RESID 590 (K): N 121.105 121.105 126.062 -4.957 RESID 590 (K): HA 4.425 4.425 4.863 -0.438 RESID 590 (K): CA 50.850 50.850 54.604 -3.754 RESID 590 (K): CB 32.552 32.552 33.195 -0.643 RESID 590 (K): H 8.534 8.534 8.207 0.327 RESID 591 (F): N 126.314 126.314 127.210 -0.896 RESID 591 (F): HA 4.325 4.325 4.521 -0.196 RESID 591 (F): CA 57.189 57.189 59.871 -2.682 RESID 591 (F): CB 35.700 35.700 38.133 -2.433 RESID 591 (F): H 8.511 8.511 8.421 0.090 RESID 592 (I): N 124.308 124.308 123.557 0.751 RESID 592 (I): HA 3.475 3.475 3.903 -0.428 RESID 592 (I): CA 61.510 61.510 63.729 -2.219 RESID 592 (I): CB 35.178 35.178 37.580 -2.402 RESID 592 (I): H 7.677 7.677 8.383 -0.706 RESID 593 (D): N 119.217 119.217 118.329 0.888 RESID 593 (D): H 9.043 9.043 8.445 0.598 RESID 594 (Y): HA 4.683 4.683 4.671 0.012 RESID 595 (G): N 106.446 106.446 110.357 -3.911 RESID 595 (G): CA 43.136 43.136 46.304 -3.168 RESID 595 (G): H 8.036 8.036 8.661 -0.625 RESID 596 (N): N 114.398 114.398 115.442 -1.044 RESID 596 (N): HA 4.672 4.672 5.038 -0.366 RESID 596 (N): CA 50.263 50.263 51.739 -1.476 RESID 596 (N): CB 35.429 35.429 40.348 -4.919 RESID 596 (N): H 8.520 8.520 7.725 0.795 RESID 597 (Y): N 120.716 120.716 113.815 6.901 RESID 597 (Y): HA 5.584 5.584 5.815 -0.231 RESID 597 (Y): CA 53.901 53.901 55.677 -1.776 RESID 597 (Y): CB 37.432 37.432 40.643 -3.211 RESID 597 (Y): H 8.650 8.650 8.330 0.320 RESID 598 (E): N 118.075 118.075 120.175 -2.100 RESID 598 (E): HA 4.868 4.868 4.772 0.096 RESID 598 (E): CA 51.210 51.210 54.420 -3.210 RESID 598 (E): CB 32.241 32.241 33.954 -1.713 RESID 598 (E): H 8.822 8.822 8.817 0.005 RESID 599 (E): N 122.692 122.692 121.379 1.313 RESID 599 (E): HA 5.015 5.015 5.186 -0.171 RESID 599 (E): CA 52.847 52.847 55.615 -2.768 RESID 599 (E): CB 27.852 27.852 31.046 -3.194 RESID 599 (E): H 8.892 8.892 8.628 0.264 RESID 600 (V): N 125.296 125.296 121.272 4.024 RESID 600 (V): HA 4.585 4.585 4.436 0.149 RESID 600 (V): CA 56.932 56.932 60.500 -3.568 RESID 600 (V): CB 33.645 33.645 36.197 -2.552 RESID 600 (V): H 9.280 9.280 8.815 0.465 RESID 601 (L): N 123.816 123.816 124.897 -1.081 RESID 601 (L): HA 4.349 4.349 4.431 -0.082 RESID 601 (L): CA 52.625 52.625 56.041 -3.416 RESID 601 (L): CB 39.834 39.834 42.619 -2.785 RESID 601 (L): H 8.628 8.628 8.630 -0.002 RESID 602 (L): N 123.131 123.131 127.785 -4.654 RESID 602 (L): HA 3.729 3.729 4.149 -0.420 RESID 602 (L): CA 55.206 55.206 58.744 -3.538 RESID 602 (L): CB 38.582 38.582 41.877 -3.295 RESID 602 (L): H 8.183 8.183 8.252 -0.069 RESID 603 (S): N 109.799 109.799 111.234 -1.435 RESID 603 (S): HA 4.228 4.228 4.450 -0.222 RESID 603 (S): CA 57.025 57.025 59.867 -2.842 RESID 603 (S): CB 59.696 59.696 62.584 -2.888 RESID 603 (S): H 7.731 7.731 8.533 -0.802 RESID 604 (N): N 120.726 120.726 118.930 1.796 RESID 604 (N): HA 5.134 5.134 5.047 0.087 RESID 604 (N): CA 49.901 49.901 53.315 -3.414 RESID 604 (N): CB 36.854 36.854 40.544 -3.690 RESID 604 (N): H 7.952 7.952 8.018 -0.066 RESID 605 (I): N 115.439 115.439 121.682 -6.243 RESID 605 (I): HA 5.011 5.011 4.642 0.369 RESID 605 (I): CA 57.761 57.761 61.852 -4.091 RESID 605 (I): CB 37.464 37.464 38.267 -0.803 RESID 605 (I): H 7.162 7.162 7.568 -0.406 RESID 606 (K): N 122.864 122.864 128.603 -5.739 RESID 606 (K): H 9.245 9.245 9.438 -0.193 RESID 607 (P): HA 4.870 4.870 4.752 0.118 RESID 607 (P): CA 59.942 59.942 63.006 -3.064 RESID 607 (P): CB 29.980 29.980 32.387 -2.407 RESID 608 (I): N 118.715 118.715 121.682 -2.967 RESID 608 (I): HA 3.910 3.910 4.135 -0.225 RESID 608 (I): CA 58.905 58.905 63.391 -4.486 RESID 608 (I): CB 34.964 34.964 38.326 -3.362 RESID 608 (I): H 8.363 8.363 8.866 -0.503 RESID 609 (L): N 124.451 124.451 118.880 5.571 RESID 609 (L): HA 4.251 4.251 4.528 -0.277 RESID 609 (L): CA 52.007 52.007 54.861 -2.854 RESID 609 (L): CB 39.827 39.827 44.907 -5.080 RESID 609 (L): H 8.034 8.034 7.294 0.740 N HA C CA CB H RESID 555 (M): ----- -0.079 ----- -3.755 -3.785 ----- RESID 556 (W): 1.550 -0.084 ----- -3.149 -0.879 -0.325 RESID 557 (K): -1.724 -0.021 ----- -3.618 ----- 0.531 RESID 558 (P): ----- -0.617 ----- -2.225 -3.696 ----- RESID 559 (G): 4.420 ----- ----- -3.165 ----- 1.046 RESID 560 (D): 0.189 -0.341 ----- -0.209 -3.444 0.218 RESID 561 (E): -2.558 0.516 ----- -3.854 0.777 -0.131 RESID 562 (C): -6.107 0.308 ----- -4.846 -2.811 -0.184 RESID 563 (F): -4.727 0.159 ----- -1.865 -1.479 -0.341 RESID 564 (A): -6.069 0.462 ----- -2.745 -0.115 -0.225 RESID 565 (L): -4.772 -0.920 ----- -2.228 0.087 -0.866 RESID 566 (Y): 3.954 0.399 ----- -6.293 -5.839 0.364 RESID 567 (W): 7.798 -0.791 ----- -2.375 -3.644 0.714 RESID 568 (E): -6.105 -0.890 ----- -1.683 -1.721 -2.720 RESID 569 (D): -2.267 -0.119 ----- -4.144 -1.441 -1.240 RESID 570 (N): -1.405 -0.564 ----- -2.132 -2.457 -0.023 RESID 571 (K): -1.745 -0.218 ----- -1.896 -3.186 -0.331 RESID 572 (F): -2.487 0.143 ----- -3.090 -0.793 -0.352 RESID 573 (Y): -3.748 -0.180 ----- -2.680 -1.802 -0.478 RESID 574 (R): -1.030 0.056 ----- -2.557 -1.701 -0.118 RESID 575 (A): 1.103 0.071 ----- -1.890 -2.271 0.128 RESID 576 (E): -6.189 0.676 ----- -3.760 0.612 -0.248 RESID 577 (V): -3.120 -0.095 ----- -2.460 -2.410 0.914 RESID 578 (E): 1.364 0.129 ----- -1.897 -3.494 0.582 RESID 579 (A): -4.859 -0.322 ----- -3.120 -0.385 -0.266 RESID 580 (L): -3.118 -0.147 ----- -2.320 -1.208 0.414 RESID 581 (H): 1.586 ----- ----- ----- ----- -0.203 RESID 582 (S): -5.818 ----- ----- ----- ----- -0.878 RESID 583 (S): ----- -0.217 ----- -1.740 -1.878 ----- RESID 584 (G): -0.610 ----- ----- -1.527 ----- 0.579 RESID 585 (M): -3.915 -0.022 ----- -2.902 -0.387 -0.384 RESID 586 (T): -2.307 -0.879 ----- -4.234 -0.665 -0.566 RESID 587 (A): 0.681 0.070 ----- -3.651 -2.370 0.661 RESID 588 (V): -2.780 -0.105 ----- -2.087 -2.893 0.305 RESID 589 (V): 0.922 0.286 ----- -4.490 -3.052 -0.061 RESID 590 (K): -4.957 -0.438 ----- -3.754 -0.643 0.327 RESID 591 (F): -0.896 -0.196 ----- -2.682 -2.433 0.090 RESID 592 (I): 0.751 -0.428 ----- -2.219 -2.402 -0.706 RESID 593 (D): 0.888 ----- ----- ----- ----- 0.598 RESID 594 (Y): ----- 0.012 ----- ----- ----- ----- RESID 595 (G): -3.911 ----- ----- -3.168 ----- -0.625 RESID 596 (N): -1.044 -0.366 ----- -1.476 -4.919 0.795 RESID 597 (Y): 6.901 -0.231 ----- -1.776 -3.211 0.320 RESID 598 (E): -2.100 0.096 ----- -3.210 -1.713 0.005 RESID 599 (E): 1.313 -0.171 ----- -2.768 -3.194 0.264 RESID 600 (V): 4.024 0.149 ----- -3.568 -2.552 0.465 RESID 601 (L): -1.081 -0.082 ----- -3.416 -2.785 -0.002 RESID 602 (L): -4.654 -0.420 ----- -3.538 -3.295 -0.069 RESID 603 (S): -1.435 -0.222 ----- -2.842 -2.888 -0.802 RESID 604 (N): 1.796 0.087 ----- -3.414 -3.690 -0.066 RESID 605 (I): -6.243 0.369 ----- -4.091 -0.803 -0.406 RESID 606 (K): -5.739 ----- ----- ----- ----- -0.193 RESID 607 (P): ----- 0.118 ----- -3.064 -2.407 ----- RESID 608 (I): -2.967 -0.225 ----- -4.486 -3.362 -0.503 RESID 609 (L): 5.571 -0.277 ----- -2.854 -5.080 0.740 DATA CS_STAT_INFO N RMS: 3.705 ppm Count: 51 Average Difference: 1.318 +/- 3.496 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 54 Average Difference: 0.086 +/- 0.369 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.117 ppm Count: 50 Average Difference: 2.938 +/- 1.050 ppm DATA CS_STAT_INFO CB RMS: 2.677 ppm Count: 46 Average Difference: 2.255 +/- 1.459 ppm DATA CS_STAT_INFO HN RMS: 0.638 ppm Count: 51 Average Difference: 0.078 +/- 0.640 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 554 (K): N 126.040 126.040 122.089 3.951 RESID 554 (K): H 7.684 7.684 7.992 -0.308 RESID 555 (M): HA 4.538 4.538 4.296 0.242 RESID 555 (M): CA 51.252 51.252 55.990 -4.738 RESID 555 (M): CB 28.816 28.816 30.520 -1.704 RESID 556 (W): N 124.579 124.579 121.026 3.553 RESID 556 (W): HA 4.552 4.552 4.498 0.054 RESID 556 (W): CA 54.260 54.260 57.740 -3.480 RESID 556 (W): CB 29.299 29.299 30.872 -1.573 RESID 556 (W): H 7.686 7.686 8.073 -0.387 RESID 557 (K): N 120.748 120.748 119.038 1.710 RESID 557 (K): HA 4.717 4.717 4.894 -0.177 RESID 557 (K): CA 50.494 50.494 54.175 -3.682 RESID 557 (K): H 8.983 8.983 8.621 0.362 RESID 558 (P): HA 3.757 3.757 4.382 -0.625 RESID 558 (P): CA 60.972 60.972 63.131 -2.159 RESID 558 (P): CB 28.581 28.581 32.138 -3.557 RESID 559 (G): N 114.722 114.722 109.692 5.030 RESID 559 (G): CA 41.873 41.873 45.176 -3.303 RESID 559 (G): H 9.372 9.372 8.316 1.056 RESID 560 (D): N 121.253 121.253 120.813 0.440 RESID 560 (D): HA 4.522 4.522 4.869 -0.347 RESID 560 (D): CA 53.191 53.191 53.467 -0.276 RESID 560 (D): CB 39.229 39.229 43.630 -4.401 RESID 560 (D): H 7.875 7.875 7.623 0.252 RESID 561 (E): N 121.105 121.105 124.606 -3.501 RESID 561 (E): HA 4.822 4.822 4.390 0.432 RESID 561 (E): CA 53.057 53.057 57.167 -4.110 RESID 561 (E): CB 28.765 28.765 28.616 0.149 RESID 561 (E): H 8.543 8.543 8.724 -0.181 RESID 562 (C): N 115.944 115.944 120.890 -4.946 RESID 562 (C): HA 4.854 4.854 4.610 0.244 RESID 562 (C): CA 53.649 53.649 58.590 -4.941 RESID 562 (C): CB 29.783 29.783 32.666 -2.883 RESID 562 (C): H 8.627 8.627 8.772 -0.145 RESID 563 (F): N 116.503 116.503 121.054 -4.551 RESID 563 (F): HA 5.049 5.049 5.383 -0.334 RESID 563 (F): CA 55.141 55.141 56.809 -1.668 RESID 563 (F): CB 39.077 39.077 41.129 -2.052 RESID 563 (F): H 8.936 8.936 9.270 -0.334 RESID 564 (A): N 122.486 122.486 127.722 -5.236 RESID 564 (A): HA 5.404 5.404 5.147 0.257 RESID 564 (A): CA 47.387 47.387 50.324 -2.937 RESID 564 (A): CB 21.089 21.089 21.327 -0.238 RESID 564 (A): H 9.195 9.195 9.501 -0.306 RESID 565 (L): N 123.611 123.611 126.706 -3.095 RESID 565 (L): HA 3.364 3.364 4.168 -0.804 RESID 565 (L): CA 52.469 52.469 55.034 -2.565 RESID 565 (L): CB 41.189 41.189 42.265 -1.076 RESID 565 (L): H 7.362 7.362 8.699 -1.337 RESID 566 (Y): N 131.717 131.717 126.741 4.976 RESID 566 (Y): HA 4.809 4.809 4.587 0.222 RESID 566 (Y): CA 52.496 52.496 57.390 -4.894 RESID 566 (Y): CB 34.849 34.849 41.639 -6.790 RESID 566 (Y): H 9.326 9.326 8.765 0.561 RESID 567 (W): N 128.045 128.045 118.543 9.502 RESID 567 (W): HA 3.935 3.935 4.711 -0.776 RESID 567 (W): CA 55.777 55.777 58.299 -2.522 RESID 567 (W): CB 25.421 25.421 29.363 -3.942 RESID 567 (W): H 8.312 8.312 7.434 0.878 RESID 568 (E): N 116.959 116.959 123.088 -6.129 RESID 568 (E): HA 2.739 2.739 3.573 -0.834 RESID 568 (E): CA 57.063 57.063 58.811 -1.748 RESID 568 (E): CB 26.947 26.947 28.773 -1.826 RESID 568 (E): H 3.785 3.785 6.193 -2.408 RESID 569 (D): N 111.935 111.935 115.687 -3.752 RESID 569 (D): HA 4.392 4.392 4.494 -0.102 RESID 569 (D): CA 49.150 49.150 53.421 -4.271 RESID 569 (D): CB 38.739 38.739 40.043 -1.304 RESID 569 (D): H 6.511 6.511 7.762 -1.251 RESID 570 (N): N 116.485 116.485 116.895 -0.410 RESID 570 (N): HA 3.902 3.902 4.305 -0.403 RESID 570 (N): CA 52.221 52.221 54.278 -2.057 RESID 570 (N): CB 35.296 35.296 37.742 -2.446 RESID 570 (N): H 8.091 8.091 8.358 -0.267 RESID 571 (K): N 116.593 116.593 118.878 -2.285 RESID 571 (K): HA 4.362 4.362 4.518 -0.156 RESID 571 (K): CA 51.825 51.825 54.926 -3.101 RESID 571 (K): CB 32.236 32.236 34.359 -2.123 RESID 571 (K): H 7.514 7.514 7.946 -0.432 RESID 572 (F): N 118.347 118.347 120.970 -2.623 RESID 572 (F): HA 4.865 4.865 5.008 -0.143 RESID 572 (F): CA 55.573 55.573 58.176 -2.603 RESID 572 (F): CB 38.524 38.524 39.890 -1.366 RESID 572 (F): H 8.267 8.267 8.635 -0.368 RESID 573 (Y): N 117.867 117.867 121.499 -3.632 RESID 573 (Y): HA 4.949 4.949 5.070 -0.121 RESID 573 (Y): CA 54.084 54.084 56.797 -2.713 RESID 573 (Y): CB 41.199 41.199 42.715 -1.516 RESID 573 (Y): H 8.726 8.726 9.148 -0.422 RESID 574 (R): N 122.076 122.076 120.949 1.127 RESID 574 (R): HA 4.175 4.175 4.143 0.032 RESID 574 (R): CA 54.620 54.620 56.924 -2.304 RESID 574 (R): CB 27.772 27.772 29.904 -2.132 RESID 574 (R): H 9.110 9.110 8.980 0.130 RESID 575 (A): N 127.941 127.941 126.856 1.085 RESID 575 (A): HA 5.014 5.014 4.847 0.167 RESID 575 (A): CA 48.488 48.488 50.758 -2.270 RESID 575 (A): CB 20.693 20.693 22.956 -2.264 RESID 575 (A): H 9.307 9.307 8.968 0.339 RESID 576 (E): N 118.347 118.347 123.817 -5.470 RESID 576 (E): HA 4.973 4.973 4.499 0.474 RESID 576 (E): CA 51.193 51.193 54.767 -3.574 RESID 576 (E): CB 30.980 30.980 30.998 -0.019 RESID 576 (E): H 8.267 8.267 8.746 -0.479 RESID 577 (V): N 124.034 124.034 126.992 -2.958 RESID 577 (V): HA 3.402 3.402 3.527 -0.125 RESID 577 (V): CA 62.184 62.184 64.528 -2.344 RESID 577 (V): CB 28.796 28.796 31.076 -2.280 RESID 577 (V): H 8.840 8.840 8.320 0.520 RESID 578 (E): N 131.333 131.333 130.300 1.033 RESID 578 (E): HA 4.476 4.476 4.391 0.085 RESID 578 (E): CA 54.201 54.201 56.126 -1.925 RESID 578 (E): CB 27.969 27.969 32.274 -4.305 RESID 578 (E): H 9.368 9.368 8.963 0.405 RESID 579 (A): N 117.488 117.488 122.302 -4.814 RESID 579 (A): HA 4.314 4.314 4.515 -0.201 RESID 579 (A): CA 49.142 49.142 52.866 -3.724 RESID 579 (A): CB 19.563 19.563 21.035 -1.472 RESID 579 (A): H 7.681 7.681 8.246 -0.565 RESID 580 (L): N 122.399 122.399 125.156 -2.757 RESID 580 (L): HA 4.540 4.540 4.677 -0.137 RESID 580 (L): CA 50.734 50.734 53.323 -2.589 RESID 580 (L): CB 39.607 39.607 43.759 -4.152 RESID 580 (L): H 8.860 8.860 8.242 0.618 RESID 581 (H): N 123.783 123.783 125.345 -1.562 RESID 581 (H): H 7.867 7.867 8.387 -0.520 RESID 582 (S): N 109.799 109.799 123.102 -13.303 RESID 582 (S): H 7.731 7.731 8.647 -0.916 RESID 583 (S): HA 4.191 4.191 4.692 -0.501 RESID 583 (S): CA 57.135 57.135 57.534 -0.399 RESID 583 (S): CB 61.202 61.202 64.036 -2.834 RESID 584 (G): N 108.532 108.532 109.753 -1.221 RESID 584 (G): CA 43.284 43.284 44.385 -1.101 RESID 584 (G): H 8.017 8.017 7.501 0.516 RESID 585 (M): N 113.817 113.817 119.619 -5.802 RESID 585 (M): HA 4.637 4.637 4.636 0.001 RESID 585 (M): CA 53.230 53.230 56.630 -3.400 RESID 585 (M): CB 31.595 31.595 33.799 -2.204 RESID 585 (M): H 8.057 8.057 8.269 -0.212 RESID 586 (T): N 107.993 107.993 109.075 -1.082 RESID 586 (T): HA 3.936 3.936 5.319 -1.383 RESID 586 (T): CA 55.762 55.762 59.590 -3.828 RESID 586 (T): CB 70.532 70.532 72.202 -1.670 RESID 586 (T): H 7.014 7.014 7.348 -0.334 RESID 587 (A): N 122.076 122.076 122.869 -0.793 RESID 587 (A): HA 4.796 4.796 4.934 -0.138 RESID 587 (A): CA 47.732 47.732 50.982 -3.250 RESID 587 (A): CB 19.913 19.913 22.272 -2.359 RESID 587 (A): H 9.110 9.110 8.987 0.123 RESID 588 (V): N 120.263 120.263 125.377 -5.114 RESID 588 (V): HA 4.674 4.674 4.934 -0.260 RESID 588 (V): CA 59.314 59.314 61.886 -2.572 RESID 588 (V): CB 29.945 29.945 32.464 -2.519 RESID 588 (V): H 8.656 8.656 8.719 -0.063 RESID 589 (V): N 120.768 120.768 122.283 -1.515 RESID 589 (V): HA 4.873 4.873 4.621 0.252 RESID 589 (V): CA 54.971 54.971 59.443 -4.472 RESID 589 (V): CB 31.584 31.584 35.241 -3.657 RESID 589 (V): H 9.082 9.082 8.470 0.612 RESID 590 (K): N 121.105 121.105 125.480 -4.375 RESID 590 (K): HA 4.425 4.425 4.829 -0.404 RESID 590 (K): CA 50.850 50.850 54.476 -3.626 RESID 590 (K): CB 32.552 32.552 33.400 -0.848 RESID 590 (K): H 8.534 8.534 8.637 -0.103 RESID 591 (F): N 126.314 126.314 127.342 -1.028 RESID 591 (F): HA 4.325 4.325 4.518 -0.193 RESID 591 (F): CA 57.189 57.189 59.097 -1.908 RESID 591 (F): CB 35.700 35.700 37.858 -2.158 RESID 591 (F): H 8.511 8.511 8.260 0.251 RESID 592 (I): N 124.308 124.308 124.538 -0.230 RESID 592 (I): HA 3.475 3.475 3.808 -0.333 RESID 592 (I): CA 61.510 61.510 64.794 -3.284 RESID 592 (I): CB 35.178 35.178 37.800 -2.622 RESID 592 (I): H 7.677 7.677 7.859 -0.182 RESID 593 (D): N 119.217 119.217 119.419 -0.202 RESID 593 (D): H 9.043 9.043 8.641 0.402 RESID 594 (Y): HA 4.683 4.683 4.622 0.061 RESID 595 (G): N 106.446 106.446 108.208 -1.762 RESID 595 (G): CA 43.136 43.136 45.482 -2.346 RESID 595 (G): H 8.036 8.036 8.867 -0.831 RESID 596 (N): N 114.398 114.398 116.209 -1.811 RESID 596 (N): HA 4.672 4.672 4.973 -0.301 RESID 596 (N): CA 50.263 50.263 51.879 -1.616 RESID 596 (N): CB 35.429 35.429 40.106 -4.678 RESID 596 (N): H 8.520 8.520 7.686 0.834 RESID 597 (Y): N 120.716 120.716 113.924 6.792 RESID 597 (Y): HA 5.584 5.584 5.726 -0.142 RESID 597 (Y): CA 53.901 53.901 56.013 -2.112 RESID 597 (Y): CB 37.432 37.432 41.502 -4.070 RESID 597 (Y): H 8.650 8.650 8.034 0.616 RESID 598 (E): N 118.075 118.075 117.840 0.235 RESID 598 (E): HA 4.868 4.868 4.619 0.249 RESID 598 (E): CA 51.210 51.210 54.829 -3.619 RESID 598 (E): CB 32.241 32.241 32.526 -0.285 RESID 598 (E): H 8.822 8.822 8.631 0.191 RESID 599 (E): N 122.692 122.692 120.460 2.232 RESID 599 (E): HA 5.015 5.015 4.777 0.238 RESID 599 (E): CA 52.847 52.847 56.175 -3.328 RESID 599 (E): CB 27.852 27.852 30.437 -2.585 RESID 599 (E): H 8.892 8.892 8.587 0.305 RESID 600 (V): N 125.296 125.296 121.277 4.019 RESID 600 (V): HA 4.585 4.585 4.429 0.156 RESID 600 (V): CA 56.932 56.932 60.560 -3.628 RESID 600 (V): CB 33.645 33.645 36.230 -2.585 RESID 600 (V): H 9.280 9.280 8.547 0.733 RESID 601 (L): N 123.816 123.816 123.844 -0.028 RESID 601 (L): HA 4.349 4.349 4.573 -0.224 RESID 601 (L): CA 52.625 52.625 55.961 -3.336 RESID 601 (L): CB 39.834 39.834 42.567 -2.733 RESID 601 (L): H 8.628 8.628 8.530 0.098 RESID 602 (L): N 123.131 123.131 127.687 -4.556 RESID 602 (L): HA 3.729 3.729 4.067 -0.338 RESID 602 (L): CA 55.206 55.206 59.328 -4.122 RESID 602 (L): CB 38.582 38.582 41.825 -3.243 RESID 602 (L): H 8.183 8.183 8.479 -0.296 RESID 603 (S): N 109.799 109.799 110.118 -0.319 RESID 603 (S): HA 4.228 4.228 4.317 -0.089 RESID 603 (S): CA 57.025 57.025 60.293 -3.268 RESID 603 (S): CB 59.696 59.696 63.199 -3.503 RESID 603 (S): H 7.731 7.731 8.758 -1.027 RESID 604 (N): N 120.726 120.726 117.342 3.384 RESID 604 (N): HA 5.134 5.134 5.066 0.068 RESID 604 (N): CA 49.901 49.901 53.262 -3.361 RESID 604 (N): CB 36.854 36.854 39.370 -2.516 RESID 604 (N): H 7.952 7.952 7.886 0.066 RESID 605 (I): N 115.439 115.439 121.671 -6.232 RESID 605 (I): HA 5.011 5.011 5.005 0.006 RESID 605 (I): CA 57.761 57.761 60.954 -3.193 RESID 605 (I): CB 37.464 37.464 39.260 -1.796 RESID 605 (I): H 7.162 7.162 7.524 -0.362 RESID 606 (K): N 122.864 122.864 128.053 -5.189 RESID 606 (K): H 9.245 9.245 9.229 0.016 RESID 607 (P): HA 4.870 4.870 4.816 0.054 RESID 607 (P): CA 59.942 59.942 63.043 -3.101 RESID 607 (P): CB 29.980 29.980 32.516 -2.536 RESID 608 (I): N 118.715 118.715 118.782 -0.067 RESID 608 (I): HA 3.910 3.910 4.452 -0.542 RESID 608 (I): CA 58.905 58.905 63.296 -4.391 RESID 608 (I): CB 34.964 34.964 38.770 -3.807 RESID 608 (I): H 8.363 8.363 8.893 -0.530 RESID 609 (L): N 124.451 124.451 118.203 6.248 RESID 609 (L): HA 4.251 4.251 4.471 -0.220 RESID 609 (L): CA 52.007 52.007 55.096 -3.089 RESID 609 (L): CB 39.827 39.827 42.741 -2.914 RESID 609 (L): H 8.034 8.034 7.837 0.197 N HA C CA CB H RESID 555 (M): ----- 0.242 ----- -4.738 -1.704 ----- RESID 556 (W): 3.553 0.054 ----- -3.480 -1.573 -0.387 RESID 557 (K): 1.710 -0.177 ----- -3.682 ----- 0.362 RESID 558 (P): ----- -0.625 ----- -2.159 -3.557 ----- RESID 559 (G): 5.030 ----- ----- -3.303 ----- 1.056 RESID 560 (D): 0.440 -0.347 ----- -0.276 -4.401 0.252 RESID 561 (E): -3.501 0.432 ----- -4.110 0.149 -0.181 RESID 562 (C): -4.946 0.244 ----- -4.941 -2.883 -0.145 RESID 563 (F): -4.551 -0.334 ----- -1.668 -2.052 -0.334 RESID 564 (A): -5.236 0.257 ----- -2.937 -0.238 -0.306 RESID 565 (L): -3.095 -0.804 ----- -2.565 -1.076 -1.337 RESID 566 (Y): 4.976 0.222 ----- -4.894 -6.790 0.561 RESID 567 (W): 9.502 -0.776 ----- -2.522 -3.942 0.878 RESID 568 (E): -6.129 -0.834 ----- -1.748 -1.826 -2.408 RESID 569 (D): -3.752 -0.102 ----- -4.271 -1.304 -1.251 RESID 570 (N): -0.410 -0.403 ----- -2.057 -2.446 -0.267 RESID 571 (K): -2.285 -0.156 ----- -3.101 -2.123 -0.432 RESID 572 (F): -2.623 -0.143 ----- -2.603 -1.366 -0.368 RESID 573 (Y): -3.632 -0.121 ----- -2.713 -1.516 -0.422 RESID 574 (R): 1.127 0.032 ----- -2.304 -2.132 0.130 RESID 575 (A): 1.085 0.167 ----- -2.270 -2.264 0.339 RESID 576 (E): -5.470 0.474 ----- -3.574 -0.019 -0.479 RESID 577 (V): -2.958 -0.125 ----- -2.344 -2.280 0.520 RESID 578 (E): 1.033 0.085 ----- -1.925 -4.305 0.405 RESID 579 (A): -4.814 -0.201 ----- -3.724 -1.472 -0.565 RESID 580 (L): -2.757 -0.137 ----- -2.589 -4.152 0.618 RESID 581 (H): -1.562 ----- ----- ----- ----- -0.520 RESID 582 (S): -13.303 ----- ----- ----- ----- -0.916 RESID 583 (S): ----- -0.501 ----- -0.399 -2.834 ----- RESID 584 (G): -1.221 ----- ----- -1.101 ----- 0.516 RESID 585 (M): -5.802 0.001 ----- -3.400 -2.204 -0.212 RESID 586 (T): -1.082 -1.383 ----- -3.828 -1.670 -0.334 RESID 587 (A): -0.793 -0.138 ----- -3.250 -2.359 0.123 RESID 588 (V): -5.114 -0.260 ----- -2.572 -2.519 -0.063 RESID 589 (V): -1.515 0.252 ----- -4.472 -3.657 0.612 RESID 590 (K): -4.375 -0.404 ----- -3.626 -0.848 -0.103 RESID 591 (F): -1.028 -0.193 ----- -1.908 -2.158 0.251 RESID 592 (I): -0.230 -0.333 ----- -3.284 -2.622 -0.182 RESID 593 (D): -0.202 ----- ----- ----- ----- 0.402 RESID 594 (Y): ----- 0.061 ----- ----- ----- ----- RESID 595 (G): -1.762 ----- ----- -2.346 ----- -0.831 RESID 596 (N): -1.811 -0.301 ----- -1.616 -4.678 0.834 RESID 597 (Y): 6.792 -0.142 ----- -2.112 -4.070 0.616 RESID 598 (E): 0.235 0.249 ----- -3.619 -0.285 0.191 RESID 599 (E): 2.232 0.238 ----- -3.328 -2.585 0.305 RESID 600 (V): 4.019 0.156 ----- -3.628 -2.585 0.733 RESID 601 (L): -0.028 -0.224 ----- -3.336 -2.733 0.098 RESID 602 (L): -4.556 -0.338 ----- -4.122 -3.243 -0.296 RESID 603 (S): -0.319 -0.089 ----- -3.268 -3.503 -1.027 RESID 604 (N): 3.384 0.068 ----- -3.361 -2.516 0.066 RESID 605 (I): -6.232 0.006 ----- -3.193 -1.796 -0.362 RESID 606 (K): -5.189 ----- ----- ----- ----- 0.016 RESID 607 (P): ----- 0.054 ----- -3.101 -2.536 ----- RESID 608 (I): -0.067 -0.542 ----- -4.391 -3.807 -0.530 RESID 609 (L): 6.248 -0.220 ----- -3.089 -2.914 0.197 DATA CS_STAT_INFO N RMS: 4.182 ppm Count: 51 Average Difference: 1.118 +/- 4.070 ppm DATA CS_STAT_INFO HA RMS: 0.389 ppm Count: 54 Average Difference: 0.095 +/- 0.380 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.152 ppm Count: 50 Average Difference: 2.977 +/- 1.045 ppm DATA CS_STAT_INFO CB RMS: 2.796 ppm Count: 46 Average Difference: 2.465 +/- 1.334 ppm DATA CS_STAT_INFO HN RMS: 0.632 ppm Count: 51 Average Difference: 0.088 +/- 0.632 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 554 (K): N 126.040 126.040 128.235 -2.195 RESID 554 (K): H 7.684 7.684 8.662 -0.978 RESID 555 (M): HA 4.538 4.538 4.459 0.079 RESID 555 (M): CA 51.252 51.252 56.062 -4.810 RESID 555 (M): CB 28.816 28.816 32.043 -3.227 RESID 556 (W): N 124.579 124.579 120.507 4.072 RESID 556 (W): HA 4.552 4.552 4.768 -0.216 RESID 556 (W): CA 54.260 54.260 56.466 -2.206 RESID 556 (W): CB 29.299 29.299 32.072 -2.773 RESID 556 (W): H 7.686 7.686 7.451 0.235 RESID 557 (K): N 120.748 120.748 120.079 0.669 RESID 557 (K): HA 4.717 4.717 4.852 -0.135 RESID 557 (K): CA 50.494 50.494 54.490 -3.996 RESID 557 (K): H 8.983 8.983 8.860 0.123 RESID 558 (P): HA 3.757 3.757 4.389 -0.632 RESID 558 (P): CA 60.972 60.972 63.324 -2.352 RESID 558 (P): CB 28.581 28.581 32.196 -3.615 RESID 559 (G): N 114.722 114.722 111.769 2.953 RESID 559 (G): CA 41.873 41.873 44.782 -2.909 RESID 559 (G): H 9.372 9.372 8.281 1.091 RESID 560 (D): N 121.253 121.253 120.868 0.385 RESID 560 (D): HA 4.522 4.522 4.898 -0.376 RESID 560 (D): CA 53.191 53.191 53.284 -0.093 RESID 560 (D): CB 39.229 39.229 43.197 -3.969 RESID 560 (D): H 7.875 7.875 7.596 0.279 RESID 561 (E): N 121.105 121.105 124.061 -2.956 RESID 561 (E): HA 4.822 4.822 4.311 0.511 RESID 561 (E): CA 53.057 53.057 56.780 -3.723 RESID 561 (E): CB 28.765 28.765 28.576 0.189 RESID 561 (E): H 8.543 8.543 8.674 -0.131 RESID 562 (C): N 115.944 115.944 122.209 -6.265 RESID 562 (C): HA 4.854 4.854 4.680 0.174 RESID 562 (C): CA 53.649 53.649 57.793 -4.144 RESID 562 (C): CB 29.783 29.783 32.114 -2.331 RESID 562 (C): H 8.627 8.627 8.686 -0.059 RESID 563 (F): N 116.503 116.503 120.044 -3.541 RESID 563 (F): HA 5.049 5.049 5.271 -0.222 RESID 563 (F): CA 55.141 55.141 57.023 -1.883 RESID 563 (F): CB 39.077 39.077 41.776 -2.699 RESID 563 (F): H 8.936 8.936 9.209 -0.273 RESID 564 (A): N 122.486 122.486 127.505 -5.019 RESID 564 (A): HA 5.404 5.404 5.341 0.063 RESID 564 (A): CA 47.387 47.387 49.929 -2.542 RESID 564 (A): CB 21.089 21.089 21.872 -0.783 RESID 564 (A): H 9.195 9.195 9.504 -0.309 RESID 565 (L): N 123.611 123.611 127.226 -3.615 RESID 565 (L): HA 3.364 3.364 4.112 -0.748 RESID 565 (L): CA 52.469 52.469 54.584 -2.115 RESID 565 (L): CB 41.189 41.189 41.265 -0.076 RESID 565 (L): H 7.362 7.362 8.685 -1.323 RESID 566 (Y): N 131.717 131.717 126.772 4.945 RESID 566 (Y): HA 4.809 4.809 4.496 0.313 RESID 566 (Y): CA 52.496 52.496 58.062 -5.566 RESID 566 (Y): CB 34.849 34.849 41.382 -6.533 RESID 566 (Y): H 9.326 9.326 8.939 0.387 RESID 567 (W): N 128.045 128.045 119.976 8.069 RESID 567 (W): HA 3.935 3.935 4.577 -0.642 RESID 567 (W): CA 55.777 55.777 57.841 -2.064 RESID 567 (W): CB 25.421 25.421 29.028 -3.607 RESID 567 (W): H 8.312 8.312 7.097 1.215 RESID 568 (E): N 116.959 116.959 122.851 -5.892 RESID 568 (E): HA 2.739 2.739 3.829 -1.090 RESID 568 (E): CA 57.063 57.063 58.700 -1.637 RESID 568 (E): CB 26.947 26.947 28.728 -1.781 RESID 568 (E): H 3.785 3.785 6.765 -2.980 RESID 569 (D): N 111.935 111.935 115.032 -3.097 RESID 569 (D): HA 4.392 4.392 4.516 -0.124 RESID 569 (D): CA 49.150 49.150 53.458 -4.308 RESID 569 (D): CB 38.739 38.739 39.830 -1.091 RESID 569 (D): H 6.511 6.511 7.959 -1.448 RESID 570 (N): N 116.485 116.485 116.258 0.227 RESID 570 (N): HA 3.902 3.902 4.418 -0.516 RESID 570 (N): CA 52.221 52.221 54.163 -1.942 RESID 570 (N): CB 35.296 35.296 37.887 -2.591 RESID 570 (N): H 8.091 8.091 8.315 -0.224 RESID 571 (K): N 116.593 116.593 118.431 -1.838 RESID 571 (K): HA 4.362 4.362 4.544 -0.182 RESID 571 (K): CA 51.825 51.825 54.018 -2.193 RESID 571 (K): CB 32.236 32.236 34.747 -2.511 RESID 571 (K): H 7.514 7.514 7.847 -0.333 RESID 572 (F): N 118.347 118.347 119.236 -0.889 RESID 572 (F): HA 4.865 4.865 4.960 -0.095 RESID 572 (F): CA 55.573 55.573 58.011 -2.438 RESID 572 (F): CB 38.524 38.524 40.103 -1.579 RESID 572 (F): H 8.267 8.267 8.316 -0.049 RESID 573 (Y): N 117.867 117.867 122.594 -4.727 RESID 573 (Y): HA 4.949 4.949 5.184 -0.235 RESID 573 (Y): CA 54.084 54.084 57.314 -3.230 RESID 573 (Y): CB 41.199 41.199 43.261 -2.062 RESID 573 (Y): H 8.726 8.726 9.292 -0.566 RESID 574 (R): N 122.076 122.076 120.298 1.778 RESID 574 (R): HA 4.175 4.175 4.248 -0.073 RESID 574 (R): CA 54.620 54.620 56.033 -1.413 RESID 574 (R): CB 27.772 27.772 29.723 -1.951 RESID 574 (R): H 9.110 9.110 9.025 0.085 RESID 575 (A): N 127.941 127.941 126.678 1.263 RESID 575 (A): HA 5.014 5.014 4.892 0.122 RESID 575 (A): CA 48.488 48.488 50.587 -2.099 RESID 575 (A): CB 20.693 20.693 22.590 -1.897 RESID 575 (A): H 9.307 9.307 8.889 0.418 RESID 576 (E): N 118.347 118.347 125.181 -6.834 RESID 576 (E): HA 4.973 4.973 4.329 0.644 RESID 576 (E): CA 51.193 51.193 55.210 -4.017 RESID 576 (E): CB 30.980 30.980 30.085 0.895 RESID 576 (E): H 8.267 8.267 8.508 -0.241 RESID 577 (V): N 124.034 124.034 127.065 -3.031 RESID 577 (V): HA 3.402 3.402 3.536 -0.134 RESID 577 (V): CA 62.184 62.184 64.603 -2.419 RESID 577 (V): CB 28.796 28.796 30.896 -2.100 RESID 577 (V): H 8.840 8.840 8.473 0.367 RESID 578 (E): N 131.333 131.333 130.892 0.441 RESID 578 (E): HA 4.476 4.476 4.378 0.098 RESID 578 (E): CA 54.201 54.201 56.240 -2.039 RESID 578 (E): CB 27.969 27.969 31.696 -3.727 RESID 578 (E): H 9.368 9.368 8.833 0.535 RESID 579 (A): N 117.488 117.488 121.818 -4.330 RESID 579 (A): HA 4.314 4.314 4.395 -0.081 RESID 579 (A): CA 49.142 49.142 52.081 -2.939 RESID 579 (A): CB 19.563 19.563 20.114 -0.551 RESID 579 (A): H 7.681 7.681 7.808 -0.127 RESID 580 (L): N 122.399 122.399 125.848 -3.449 RESID 580 (L): HA 4.540 4.540 4.667 -0.127 RESID 580 (L): CA 50.734 50.734 54.199 -3.465 RESID 580 (L): CB 39.607 39.607 40.320 -0.713 RESID 580 (L): H 8.860 8.860 8.687 0.173 RESID 581 (H): N 123.783 123.783 116.691 7.092 RESID 581 (H): H 7.867 7.867 7.322 0.545 RESID 582 (S): N 109.799 109.799 114.364 -4.565 RESID 582 (S): H 7.731 7.731 8.971 -1.240 RESID 583 (S): HA 4.191 4.191 4.413 -0.222 RESID 583 (S): CA 57.135 57.135 59.986 -2.850 RESID 583 (S): CB 61.202 61.202 63.731 -2.529 RESID 584 (G): N 108.532 108.532 108.747 -0.215 RESID 584 (G): CA 43.284 43.284 45.077 -1.793 RESID 584 (G): H 8.017 8.017 8.306 -0.289 RESID 585 (M): N 113.817 113.817 117.405 -3.588 RESID 585 (M): HA 4.637 4.637 4.870 -0.233 RESID 585 (M): CA 53.230 53.230 55.894 -2.664 RESID 585 (M): CB 31.595 31.595 34.106 -2.511 RESID 585 (M): H 8.057 8.057 8.197 -0.140 RESID 586 (T): N 107.993 107.993 113.361 -5.368 RESID 586 (T): HA 3.936 3.936 4.994 -1.058 RESID 586 (T): CA 55.762 55.762 60.138 -4.376 RESID 586 (T): CB 70.532 70.532 70.745 -0.213 RESID 586 (T): H 7.014 7.014 7.651 -0.637 RESID 587 (A): N 122.076 122.076 122.820 -0.744 RESID 587 (A): HA 4.796 4.796 4.944 -0.148 RESID 587 (A): CA 47.732 47.732 50.241 -2.509 RESID 587 (A): CB 19.913 19.913 22.394 -2.481 RESID 587 (A): H 9.110 9.110 8.816 0.294 RESID 588 (V): N 120.263 120.263 122.686 -2.423 RESID 588 (V): HA 4.674 4.674 4.856 -0.182 RESID 588 (V): CA 59.314 59.314 61.292 -1.978 RESID 588 (V): CB 29.945 29.945 32.816 -2.871 RESID 588 (V): H 8.656 8.656 8.635 0.021 RESID 589 (V): N 120.768 120.768 121.610 -0.842 RESID 589 (V): HA 4.873 4.873 4.576 0.297 RESID 589 (V): CA 54.971 54.971 60.026 -5.055 RESID 589 (V): CB 31.584 31.584 34.623 -3.039 RESID 589 (V): H 9.082 9.082 8.673 0.409 RESID 590 (K): N 121.105 121.105 126.645 -5.540 RESID 590 (K): HA 4.425 4.425 4.856 -0.431 RESID 590 (K): CA 50.850 50.850 54.698 -3.848 RESID 590 (K): CB 32.552 32.552 33.669 -1.117 RESID 590 (K): H 8.534 8.534 8.498 0.036 RESID 591 (F): N 126.314 126.314 127.711 -1.397 RESID 591 (F): HA 4.325 4.325 4.620 -0.295 RESID 591 (F): CA 57.189 57.189 59.133 -1.944 RESID 591 (F): CB 35.700 35.700 37.731 -2.031 RESID 591 (F): H 8.511 8.511 8.903 -0.392 RESID 592 (I): N 124.308 124.308 123.849 0.459 RESID 592 (I): HA 3.475 3.475 3.903 -0.428 RESID 592 (I): CA 61.510 61.510 63.646 -2.136 RESID 592 (I): CB 35.178 35.178 37.417 -2.239 RESID 592 (I): H 7.677 7.677 8.346 -0.669 RESID 593 (D): N 119.217 119.217 118.025 1.192 RESID 593 (D): H 9.043 9.043 8.417 0.626 RESID 594 (Y): HA 4.683 4.683 4.717 -0.034 RESID 595 (G): N 106.446 106.446 108.479 -2.033 RESID 595 (G): CA 43.136 43.136 45.529 -2.393 RESID 595 (G): H 8.036 8.036 8.847 -0.811 RESID 596 (N): N 114.398 114.398 116.160 -1.762 RESID 596 (N): HA 4.672 4.672 5.151 -0.479 RESID 596 (N): CA 50.263 50.263 51.524 -1.261 RESID 596 (N): CB 35.429 35.429 40.066 -4.637 RESID 596 (N): H 8.520 8.520 8.155 0.365 RESID 597 (Y): N 120.716 120.716 114.169 6.547 RESID 597 (Y): HA 5.584 5.584 5.842 -0.258 RESID 597 (Y): CA 53.901 53.901 55.771 -1.870 RESID 597 (Y): CB 37.432 37.432 40.895 -3.463 RESID 597 (Y): H 8.650 8.650 8.290 0.360 RESID 598 (E): N 118.075 118.075 119.669 -1.594 RESID 598 (E): HA 4.868 4.868 4.691 0.177 RESID 598 (E): CA 51.210 51.210 54.471 -3.261 RESID 598 (E): CB 32.241 32.241 32.542 -0.301 RESID 598 (E): H 8.822 8.822 8.802 0.020 RESID 599 (E): N 122.692 122.692 120.614 2.078 RESID 599 (E): HA 5.015 5.015 4.940 0.075 RESID 599 (E): CA 52.847 52.847 56.523 -3.676 RESID 599 (E): CB 27.852 27.852 30.008 -2.156 RESID 599 (E): H 8.892 8.892 8.598 0.294 RESID 600 (V): N 125.296 125.296 124.291 1.005 RESID 600 (V): HA 4.585 4.585 4.438 0.147 RESID 600 (V): CA 56.932 56.932 60.149 -3.217 RESID 600 (V): CB 33.645 33.645 36.107 -2.462 RESID 600 (V): H 9.280 9.280 9.054 0.226 RESID 601 (L): N 123.816 123.816 124.976 -1.160 RESID 601 (L): HA 4.349 4.349 4.380 -0.031 RESID 601 (L): CA 52.625 52.625 55.880 -3.255 RESID 601 (L): CB 39.834 39.834 42.134 -2.300 RESID 601 (L): H 8.628 8.628 8.673 -0.045 RESID 602 (L): N 123.131 123.131 126.031 -2.900 RESID 602 (L): HA 3.729 3.729 4.092 -0.363 RESID 602 (L): CA 55.206 55.206 58.755 -3.549 RESID 602 (L): CB 38.582 38.582 41.567 -2.985 RESID 602 (L): H 8.183 8.183 8.233 -0.050 RESID 603 (S): N 109.799 109.799 110.544 -0.745 RESID 603 (S): HA 4.228 4.228 4.403 -0.175 RESID 603 (S): CA 57.025 57.025 60.168 -3.143 RESID 603 (S): CB 59.696 59.696 62.822 -3.126 RESID 603 (S): H 7.731 7.731 8.486 -0.755 RESID 604 (N): N 120.726 120.726 119.229 1.497 RESID 604 (N): HA 5.134 5.134 5.134 0.000 RESID 604 (N): CA 49.901 49.901 53.783 -3.882 RESID 604 (N): CB 36.854 36.854 40.391 -3.537 RESID 604 (N): H 7.952 7.952 7.948 0.004 RESID 605 (I): N 115.439 115.439 120.467 -5.028 RESID 605 (I): HA 5.011 5.011 5.315 -0.304 RESID 605 (I): CA 57.761 57.761 60.675 -2.914 RESID 605 (I): CB 37.464 37.464 40.166 -2.702 RESID 605 (I): H 7.162 7.162 7.597 -0.435 RESID 606 (K): N 122.864 122.864 125.903 -3.039 RESID 606 (K): H 9.245 9.245 9.510 -0.265 RESID 607 (P): HA 4.870 4.870 4.884 -0.014 RESID 607 (P): CA 59.942 59.942 62.686 -2.744 RESID 607 (P): CB 29.980 29.980 32.678 -2.698 RESID 608 (I): N 118.715 118.715 118.327 0.388 RESID 608 (I): HA 3.910 3.910 4.526 -0.616 RESID 608 (I): CA 58.905 58.905 61.930 -3.025 RESID 608 (I): CB 34.964 34.964 39.033 -4.069 RESID 608 (I): H 8.363 8.363 8.605 -0.242 RESID 609 (L): N 124.451 124.451 118.285 6.166 RESID 609 (L): HA 4.251 4.251 4.783 -0.532 RESID 609 (L): CA 52.007 52.007 54.069 -2.062 RESID 609 (L): CB 39.827 39.827 43.729 -3.902 RESID 609 (L): H 8.034 8.034 7.569 0.465 N HA C CA CB H RESID 555 (M): ----- 0.079 ----- -4.810 -3.227 ----- RESID 556 (W): 4.072 -0.216 ----- -2.206 -2.773 0.235 RESID 557 (K): 0.669 -0.135 ----- -3.996 ----- 0.123 RESID 558 (P): ----- -0.632 ----- -2.352 -3.615 ----- RESID 559 (G): 2.953 ----- ----- -2.909 ----- 1.091 RESID 560 (D): 0.385 -0.376 ----- -0.093 -3.969 0.279 RESID 561 (E): -2.956 0.511 ----- -3.723 0.189 -0.131 RESID 562 (C): -6.265 0.174 ----- -4.144 -2.331 -0.059 RESID 563 (F): -3.541 -0.222 ----- -1.883 -2.699 -0.273 RESID 564 (A): -5.019 0.063 ----- -2.542 -0.783 -0.309 RESID 565 (L): -3.615 -0.748 ----- -2.115 -0.076 -1.323 RESID 566 (Y): 4.945 0.313 ----- -5.566 -6.533 0.387 RESID 567 (W): 8.069 -0.642 ----- -2.064 -3.607 1.215 RESID 568 (E): -5.892 -1.090 ----- -1.637 -1.781 -2.980 RESID 569 (D): -3.097 -0.124 ----- -4.308 -1.091 -1.448 RESID 570 (N): 0.227 -0.516 ----- -1.942 -2.591 -0.224 RESID 571 (K): -1.838 -0.182 ----- -2.193 -2.511 -0.333 RESID 572 (F): -0.889 -0.095 ----- -2.438 -1.579 -0.049 RESID 573 (Y): -4.727 -0.235 ----- -3.230 -2.062 -0.566 RESID 574 (R): 1.778 -0.073 ----- -1.413 -1.951 0.085 RESID 575 (A): 1.263 0.122 ----- -2.099 -1.897 0.418 RESID 576 (E): -6.834 0.644 ----- -4.017 0.895 -0.241 RESID 577 (V): -3.031 -0.134 ----- -2.419 -2.100 0.367 RESID 578 (E): 0.441 0.098 ----- -2.039 -3.727 0.535 RESID 579 (A): -4.330 -0.081 ----- -2.939 -0.551 -0.127 RESID 580 (L): -3.449 -0.127 ----- -3.465 -0.713 0.173 RESID 581 (H): 7.092 ----- ----- ----- ----- 0.545 RESID 582 (S): -4.565 ----- ----- ----- ----- -1.240 RESID 583 (S): ----- -0.222 ----- -2.850 -2.529 ----- RESID 584 (G): -0.215 ----- ----- -1.793 ----- -0.289 RESID 585 (M): -3.588 -0.233 ----- -2.664 -2.511 -0.140 RESID 586 (T): -5.368 -1.058 ----- -4.376 -0.213 -0.637 RESID 587 (A): -0.744 -0.148 ----- -2.509 -2.481 0.294 RESID 588 (V): -2.423 -0.182 ----- -1.978 -2.871 0.021 RESID 589 (V): -0.842 0.297 ----- -5.055 -3.039 0.409 RESID 590 (K): -5.540 -0.431 ----- -3.848 -1.117 0.036 RESID 591 (F): -1.397 -0.295 ----- -1.944 -2.031 -0.392 RESID 592 (I): 0.459 -0.428 ----- -2.136 -2.239 -0.669 RESID 593 (D): 1.192 ----- ----- ----- ----- 0.626 RESID 594 (Y): ----- -0.034 ----- ----- ----- ----- RESID 595 (G): -2.033 ----- ----- -2.393 ----- -0.811 RESID 596 (N): -1.762 -0.479 ----- -1.261 -4.637 0.365 RESID 597 (Y): 6.547 -0.258 ----- -1.870 -3.463 0.360 RESID 598 (E): -1.594 0.177 ----- -3.261 -0.301 0.020 RESID 599 (E): 2.078 0.075 ----- -3.676 -2.156 0.294 RESID 600 (V): 1.005 0.147 ----- -3.217 -2.462 0.226 RESID 601 (L): -1.160 -0.031 ----- -3.255 -2.300 -0.045 RESID 602 (L): -2.900 -0.363 ----- -3.549 -2.985 -0.050 RESID 603 (S): -0.745 -0.175 ----- -3.143 -3.126 -0.755 RESID 604 (N): 1.497 0.000 ----- -3.882 -3.537 0.004 RESID 605 (I): -5.028 -0.304 ----- -2.914 -2.702 -0.435 RESID 606 (K): -3.039 ----- ----- ----- ----- -0.265 RESID 607 (P): ----- -0.014 ----- -2.744 -2.698 ----- RESID 608 (I): 0.388 -0.616 ----- -3.025 -4.069 -0.242 RESID 609 (L): 6.166 -0.532 ----- -2.062 -3.902 0.465 DATA CS_STAT_INFO N RMS: 3.649 ppm Count: 51 Average Difference: 0.969 +/- 3.553 ppm DATA CS_STAT_INFO HA RMS: 0.385 ppm Count: 54 Average Difference: 0.136 +/- 0.364 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.025 ppm Count: 50 Average Difference: 2.839 +/- 1.055 ppm DATA CS_STAT_INFO CB RMS: 2.724 ppm Count: 46 Average Difference: 2.358 +/- 1.380 ppm DATA CS_STAT_INFO HN RMS: 0.683 ppm Count: 51 Average Difference: 0.126 +/- 0.678 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 554 (K): N 126.040 126.040 125.499 0.541 RESID 554 (K): H 7.684 7.684 8.543 -0.859 RESID 555 (M): HA 4.538 4.538 4.452 0.086 RESID 555 (M): CA 51.252 51.252 56.987 -5.735 RESID 555 (M): CB 28.816 28.816 33.147 -4.331 RESID 556 (W): N 124.579 124.579 118.879 5.700 RESID 556 (W): HA 4.552 4.552 4.420 0.132 RESID 556 (W): CA 54.260 54.260 57.184 -2.924 RESID 556 (W): CB 29.299 29.299 30.207 -0.908 RESID 556 (W): H 7.686 7.686 7.728 -0.042 RESID 557 (K): N 120.748 120.748 118.141 2.607 RESID 557 (K): HA 4.717 4.717 4.691 0.026 RESID 557 (K): CA 50.494 50.494 54.446 -3.952 RESID 557 (K): H 8.983 8.983 8.316 0.667 RESID 558 (P): HA 3.757 3.757 4.193 -0.436 RESID 558 (P): CA 60.972 60.972 63.489 -2.517 RESID 558 (P): CB 28.581 28.581 31.884 -3.303 RESID 559 (G): N 114.722 114.722 109.895 4.827 RESID 559 (G): CA 41.873 41.873 45.107 -3.234 RESID 559 (G): H 9.372 9.372 8.284 1.088 RESID 560 (D): N 121.253 121.253 121.143 0.110 RESID 560 (D): HA 4.522 4.522 4.799 -0.277 RESID 560 (D): CA 53.191 53.191 53.138 0.053 RESID 560 (D): CB 39.229 39.229 43.111 -3.882 RESID 560 (D): H 7.875 7.875 7.562 0.313 RESID 561 (E): N 121.105 121.105 123.764 -2.659 RESID 561 (E): HA 4.822 4.822 4.209 0.613 RESID 561 (E): CA 53.057 53.057 56.773 -3.716 RESID 561 (E): CB 28.765 28.765 28.012 0.753 RESID 561 (E): H 8.543 8.543 8.592 -0.049 RESID 562 (C): N 115.944 115.944 121.890 -5.946 RESID 562 (C): HA 4.854 4.854 4.535 0.319 RESID 562 (C): CA 53.649 53.649 58.155 -4.506 RESID 562 (C): CB 29.783 29.783 32.202 -2.419 RESID 562 (C): H 8.627 8.627 8.671 -0.044 RESID 563 (F): N 116.503 116.503 120.107 -3.604 RESID 563 (F): HA 5.049 5.049 5.108 -0.059 RESID 563 (F): CA 55.141 55.141 56.854 -1.713 RESID 563 (F): CB 39.077 39.077 41.746 -2.669 RESID 563 (F): H 8.936 8.936 9.236 -0.300 RESID 564 (A): N 122.486 122.486 128.177 -5.691 RESID 564 (A): HA 5.404 5.404 5.255 0.149 RESID 564 (A): CA 47.387 47.387 50.115 -2.728 RESID 564 (A): CB 21.089 21.089 21.708 -0.619 RESID 564 (A): H 9.195 9.195 9.573 -0.378 RESID 565 (L): N 123.611 123.611 127.793 -4.182 RESID 565 (L): HA 3.364 3.364 4.218 -0.854 RESID 565 (L): CA 52.469 52.469 55.118 -2.649 RESID 565 (L): CB 41.189 41.189 41.708 -0.519 RESID 565 (L): H 7.362 7.362 8.696 -1.334 RESID 566 (Y): N 131.717 131.717 127.922 3.795 RESID 566 (Y): HA 4.809 4.809 4.472 0.337 RESID 566 (Y): CA 52.496 52.496 57.946 -5.449 RESID 566 (Y): CB 34.849 34.849 41.001 -6.152 RESID 566 (Y): H 9.326 9.326 9.048 0.278 RESID 567 (W): N 128.045 128.045 119.926 8.119 RESID 567 (W): HA 3.935 3.935 4.713 -0.778 RESID 567 (W): CA 55.777 55.777 58.079 -2.302 RESID 567 (W): CB 25.421 25.421 29.555 -4.134 RESID 567 (W): H 8.312 8.312 7.092 1.220 RESID 568 (E): N 116.959 116.959 120.760 -3.801 RESID 568 (E): HA 2.739 2.739 3.143 -0.404 RESID 568 (E): CA 57.063 57.063 58.298 -1.235 RESID 568 (E): CB 26.947 26.947 28.675 -1.728 RESID 568 (E): H 3.785 3.785 6.023 -2.238 RESID 569 (D): N 111.935 111.935 114.649 -2.714 RESID 569 (D): HA 4.392 4.392 4.515 -0.123 RESID 569 (D): CA 49.150 49.150 52.865 -3.715 RESID 569 (D): CB 38.739 38.739 41.014 -2.275 RESID 569 (D): H 6.511 6.511 8.027 -1.516 RESID 570 (N): N 116.485 116.485 116.507 -0.022 RESID 570 (N): HA 3.902 3.902 4.436 -0.534 RESID 570 (N): CA 52.221 52.221 54.372 -2.151 RESID 570 (N): CB 35.296 35.296 37.685 -2.389 RESID 570 (N): H 8.091 8.091 8.329 -0.238 RESID 571 (K): N 116.593 116.593 118.143 -1.550 RESID 571 (K): HA 4.362 4.362 4.609 -0.247 RESID 571 (K): CA 51.825 51.825 54.455 -2.630 RESID 571 (K): CB 32.236 32.236 35.120 -2.884 RESID 571 (K): H 7.514 7.514 7.739 -0.225 RESID 572 (F): N 118.347 118.347 118.181 0.166 RESID 572 (F): HA 4.865 4.865 5.244 -0.379 RESID 572 (F): CA 55.573 55.573 57.416 -1.843 RESID 572 (F): CB 38.524 38.524 40.244 -1.720 RESID 572 (F): H 8.267 8.267 8.433 -0.166 RESID 573 (Y): N 117.867 117.867 122.146 -4.279 RESID 573 (Y): HA 4.949 4.949 5.126 -0.177 RESID 573 (Y): CA 54.084 54.084 56.632 -2.548 RESID 573 (Y): CB 41.199 41.199 42.469 -1.270 RESID 573 (Y): H 8.726 8.726 9.410 -0.684 RESID 574 (R): N 122.076 122.076 123.140 -1.064 RESID 574 (R): HA 4.175 4.175 4.119 0.056 RESID 574 (R): CA 54.620 54.620 57.650 -3.030 RESID 574 (R): CB 27.772 27.772 30.285 -2.513 RESID 574 (R): H 9.110 9.110 9.285 -0.175 RESID 575 (A): N 127.941 127.941 126.975 0.966 RESID 575 (A): HA 5.014 5.014 4.804 0.210 RESID 575 (A): CA 48.488 48.488 50.862 -2.374 RESID 575 (A): CB 20.693 20.693 22.849 -2.156 RESID 575 (A): H 9.307 9.307 8.905 0.402 RESID 576 (E): N 118.347 118.347 125.308 -6.961 RESID 576 (E): HA 4.973 4.973 4.402 0.571 RESID 576 (E): CA 51.193 51.193 55.010 -3.817 RESID 576 (E): CB 30.980 30.980 30.135 0.845 RESID 576 (E): H 8.267 8.267 8.641 -0.374 RESID 577 (V): N 124.034 124.034 127.153 -3.119 RESID 577 (V): HA 3.402 3.402 3.466 -0.064 RESID 577 (V): CA 62.184 62.184 64.504 -2.320 RESID 577 (V): CB 28.796 28.796 30.521 -1.725 RESID 577 (V): H 8.840 8.840 8.213 0.627 RESID 578 (E): N 131.333 131.333 130.512 0.821 RESID 578 (E): HA 4.476 4.476 4.322 0.154 RESID 578 (E): CA 54.201 54.201 56.444 -2.243 RESID 578 (E): CB 27.969 27.969 31.520 -3.551 RESID 578 (E): H 9.368 9.368 8.866 0.502 RESID 579 (A): N 117.488 117.488 121.308 -3.820 RESID 579 (A): HA 4.314 4.314 4.740 -0.426 RESID 579 (A): CA 49.142 49.142 52.559 -3.417 RESID 579 (A): CB 19.563 19.563 20.990 -1.427 RESID 579 (A): H 7.681 7.681 7.937 -0.256 RESID 580 (L): N 122.399 122.399 126.386 -3.987 RESID 580 (L): HA 4.540 4.540 4.796 -0.256 RESID 580 (L): CA 50.734 50.734 53.929 -3.195 RESID 580 (L): CB 39.607 39.607 40.735 -1.128 RESID 580 (L): H 8.860 8.860 8.786 0.074 RESID 581 (H): N 123.783 123.783 114.988 8.795 RESID 581 (H): H 7.867 7.867 7.895 -0.028 RESID 582 (S): N 109.799 109.799 118.045 -8.246 RESID 582 (S): H 7.731 7.731 8.215 -0.484 RESID 583 (S): HA 4.191 4.191 4.686 -0.495 RESID 583 (S): CA 57.135 57.135 57.541 -0.406 RESID 583 (S): CB 61.202 61.202 65.410 -4.208 RESID 584 (G): N 108.532 108.532 109.929 -1.397 RESID 584 (G): CA 43.284 43.284 47.327 -4.043 RESID 584 (G): H 8.017 8.017 8.963 -0.946 RESID 585 (M): N 113.817 113.817 114.150 -0.333 RESID 585 (M): HA 4.637 4.637 4.733 -0.096 RESID 585 (M): CA 53.230 53.230 55.296 -2.066 RESID 585 (M): CB 31.595 31.595 32.569 -0.974 RESID 585 (M): H 8.057 8.057 7.924 0.133 RESID 586 (T): N 107.993 107.993 112.838 -4.845 RESID 586 (T): HA 3.936 3.936 4.882 -0.946 RESID 586 (T): CA 55.762 55.762 60.186 -4.424 RESID 586 (T): CB 70.532 70.532 71.648 -1.116 RESID 586 (T): H 7.014 7.014 7.534 -0.520 RESID 587 (A): N 122.076 122.076 121.049 1.027 RESID 587 (A): HA 4.796 4.796 4.799 -0.003 RESID 587 (A): CA 47.732 47.732 51.209 -3.477 RESID 587 (A): CB 19.913 19.913 22.192 -2.279 RESID 587 (A): H 9.110 9.110 8.635 0.475 RESID 588 (V): N 120.263 120.263 123.294 -3.031 RESID 588 (V): HA 4.674 4.674 4.786 -0.112 RESID 588 (V): CA 59.314 59.314 60.759 -1.445 RESID 588 (V): CB 29.945 29.945 32.531 -2.586 RESID 588 (V): H 8.656 8.656 8.714 -0.058 RESID 589 (V): N 120.768 120.768 121.309 -0.541 RESID 589 (V): HA 4.873 4.873 4.653 0.220 RESID 589 (V): CA 54.971 54.971 59.990 -5.019 RESID 589 (V): CB 31.584 31.584 35.349 -3.765 RESID 589 (V): H 9.082 9.082 8.728 0.354 RESID 590 (K): N 121.105 121.105 126.118 -5.013 RESID 590 (K): HA 4.425 4.425 4.861 -0.436 RESID 590 (K): CA 50.850 50.850 54.432 -3.582 RESID 590 (K): CB 32.552 32.552 33.751 -1.198 RESID 590 (K): H 8.534 8.534 8.371 0.163 RESID 591 (F): N 126.314 126.314 127.200 -0.886 RESID 591 (F): HA 4.325 4.325 4.610 -0.285 RESID 591 (F): CA 57.189 57.189 59.098 -1.909 RESID 591 (F): CB 35.700 35.700 38.291 -2.591 RESID 591 (F): H 8.511 8.511 8.380 0.131 RESID 592 (I): N 124.308 124.308 122.566 1.742 RESID 592 (I): HA 3.475 3.475 3.964 -0.489 RESID 592 (I): CA 61.510 61.510 63.276 -1.766 RESID 592 (I): CB 35.178 35.178 37.345 -2.167 RESID 592 (I): H 7.677 7.677 8.146 -0.469 RESID 593 (D): N 119.217 119.217 117.950 1.267 RESID 593 (D): H 9.043 9.043 8.426 0.617 RESID 594 (Y): HA 4.683 4.683 4.747 -0.064 RESID 595 (G): N 106.446 106.446 108.961 -2.515 RESID 595 (G): CA 43.136 43.136 45.637 -2.501 RESID 595 (G): H 8.036 8.036 8.803 -0.767 RESID 596 (N): N 114.398 114.398 116.379 -1.981 RESID 596 (N): HA 4.672 4.672 5.182 -0.510 RESID 596 (N): CA 50.263 50.263 51.546 -1.283 RESID 596 (N): CB 35.429 35.429 40.425 -4.996 RESID 596 (N): H 8.520 8.520 8.180 0.340 RESID 597 (Y): N 120.716 120.716 114.162 6.554 RESID 597 (Y): HA 5.584 5.584 5.709 -0.125 RESID 597 (Y): CA 53.901 53.901 55.736 -1.835 RESID 597 (Y): CB 37.432 37.432 41.277 -3.845 RESID 597 (Y): H 8.650 8.650 8.197 0.453 RESID 598 (E): N 118.075 118.075 117.929 0.146 RESID 598 (E): HA 4.868 4.868 4.729 0.139 RESID 598 (E): CA 51.210 51.210 54.656 -3.446 RESID 598 (E): CB 32.241 32.241 32.863 -0.622 RESID 598 (E): H 8.822 8.822 8.721 0.101 RESID 599 (E): N 122.692 122.692 121.641 1.051 RESID 599 (E): HA 5.015 5.015 4.948 0.067 RESID 599 (E): CA 52.847 52.847 56.273 -3.426 RESID 599 (E): CB 27.852 27.852 30.697 -2.845 RESID 599 (E): H 8.892 8.892 8.640 0.252 RESID 600 (V): N 125.296 125.296 122.252 3.044 RESID 600 (V): HA 4.585 4.585 4.355 0.230 RESID 600 (V): CA 56.932 56.932 60.556 -3.624 RESID 600 (V): CB 33.645 33.645 36.190 -2.545 RESID 600 (V): H 9.280 9.280 8.854 0.426 RESID 601 (L): N 123.816 123.816 124.472 -0.656 RESID 601 (L): HA 4.349 4.349 4.436 -0.087 RESID 601 (L): CA 52.625 52.625 56.068 -3.443 RESID 601 (L): CB 39.834 39.834 42.842 -3.008 RESID 601 (L): H 8.628 8.628 8.482 0.145 RESID 602 (L): N 123.131 123.131 127.481 -4.350 RESID 602 (L): HA 3.729 3.729 4.087 -0.358 RESID 602 (L): CA 55.206 55.206 59.137 -3.931 RESID 602 (L): CB 38.582 38.582 41.797 -3.215 RESID 602 (L): H 8.183 8.183 8.278 -0.095 RESID 603 (S): N 109.799 109.799 112.315 -2.516 RESID 603 (S): HA 4.228 4.228 4.430 -0.202 RESID 603 (S): CA 57.025 57.025 60.084 -3.059 RESID 603 (S): CB 59.696 59.696 62.639 -2.943 RESID 603 (S): H 7.731 7.731 8.694 -0.963 RESID 604 (N): N 120.726 120.726 119.042 1.684 RESID 604 (N): HA 5.134 5.134 5.186 -0.052 RESID 604 (N): CA 49.901 49.901 52.996 -3.095 RESID 604 (N): CB 36.854 36.854 39.965 -3.111 RESID 604 (N): H 7.952 7.952 7.898 0.054 RESID 605 (I): N 115.439 115.439 120.855 -5.416 RESID 605 (I): HA 5.011 5.011 5.280 -0.269 RESID 605 (I): CA 57.761 57.761 60.811 -3.050 RESID 605 (I): CB 37.464 37.464 40.240 -2.776 RESID 605 (I): H 7.162 7.162 8.213 -1.051 RESID 606 (K): N 122.864 122.864 127.335 -4.471 RESID 606 (K): H 9.245 9.245 9.438 -0.193 RESID 607 (P): HA 4.870 4.870 4.743 0.127 RESID 607 (P): CA 59.942 59.942 63.239 -3.297 RESID 607 (P): CB 29.980 29.980 32.620 -2.640 RESID 608 (I): N 118.715 118.715 118.287 0.428 RESID 608 (I): HA 3.910 3.910 4.455 -0.545 RESID 608 (I): CA 58.905 58.905 61.801 -2.896 RESID 608 (I): CB 34.964 34.964 39.026 -4.062 RESID 608 (I): H 8.363 8.363 8.644 -0.281 RESID 609 (L): N 124.451 124.451 121.161 3.290 RESID 609 (L): HA 4.251 4.251 4.665 -0.414 RESID 609 (L): CA 52.007 52.007 54.514 -2.507 RESID 609 (L): CB 39.827 39.827 44.199 -4.372 RESID 609 (L): H 8.034 8.034 7.525 0.509 N HA C CA CB H RESID 555 (M): ----- 0.086 ----- -5.735 -4.331 ----- RESID 556 (W): 5.700 0.132 ----- -2.924 -0.908 -0.042 RESID 557 (K): 2.607 0.026 ----- -3.952 ----- 0.667 RESID 558 (P): ----- -0.436 ----- -2.517 -3.303 ----- RESID 559 (G): 4.827 ----- ----- -3.234 ----- 1.088 RESID 560 (D): 0.110 -0.277 ----- 0.053 -3.882 0.313 RESID 561 (E): -2.659 0.613 ----- -3.716 0.753 -0.049 RESID 562 (C): -5.946 0.319 ----- -4.506 -2.419 -0.044 RESID 563 (F): -3.604 -0.059 ----- -1.713 -2.669 -0.300 RESID 564 (A): -5.691 0.149 ----- -2.728 -0.619 -0.378 RESID 565 (L): -4.182 -0.854 ----- -2.649 -0.519 -1.334 RESID 566 (Y): 3.795 0.337 ----- -5.449 -6.152 0.278 RESID 567 (W): 8.119 -0.778 ----- -2.302 -4.134 1.220 RESID 568 (E): -3.801 -0.404 ----- -1.235 -1.728 -2.238 RESID 569 (D): -2.714 -0.123 ----- -3.715 -2.275 -1.516 RESID 570 (N): -0.022 -0.534 ----- -2.151 -2.389 -0.238 RESID 571 (K): -1.550 -0.247 ----- -2.630 -2.884 -0.225 RESID 572 (F): 0.166 -0.379 ----- -1.843 -1.720 -0.166 RESID 573 (Y): -4.279 -0.177 ----- -2.548 -1.270 -0.684 RESID 574 (R): -1.064 0.056 ----- -3.030 -2.513 -0.175 RESID 575 (A): 0.966 0.210 ----- -2.374 -2.156 0.402 RESID 576 (E): -6.961 0.571 ----- -3.817 0.845 -0.374 RESID 577 (V): -3.119 -0.064 ----- -2.320 -1.725 0.627 RESID 578 (E): 0.821 0.154 ----- -2.243 -3.551 0.502 RESID 579 (A): -3.820 -0.426 ----- -3.417 -1.427 -0.256 RESID 580 (L): -3.987 -0.256 ----- -3.195 -1.128 0.074 RESID 581 (H): 8.795 ----- ----- ----- ----- -0.028 RESID 582 (S): -8.246 ----- ----- ----- ----- -0.484 RESID 583 (S): ----- -0.495 ----- -0.406 -4.208 ----- RESID 584 (G): -1.397 ----- ----- -4.043 ----- -0.946 RESID 585 (M): -0.333 -0.096 ----- -2.066 -0.974 0.133 RESID 586 (T): -4.845 -0.946 ----- -4.424 -1.116 -0.520 RESID 587 (A): 1.027 -0.003 ----- -3.477 -2.279 0.475 RESID 588 (V): -3.031 -0.112 ----- -1.445 -2.586 -0.058 RESID 589 (V): -0.541 0.220 ----- -5.019 -3.765 0.354 RESID 590 (K): -5.013 -0.436 ----- -3.582 -1.198 0.163 RESID 591 (F): -0.886 -0.285 ----- -1.909 -2.591 0.131 RESID 592 (I): 1.742 -0.489 ----- -1.766 -2.167 -0.469 RESID 593 (D): 1.267 ----- ----- ----- ----- 0.617 RESID 594 (Y): ----- -0.064 ----- ----- ----- ----- RESID 595 (G): -2.515 ----- ----- -2.501 ----- -0.767 RESID 596 (N): -1.981 -0.510 ----- -1.283 -4.996 0.340 RESID 597 (Y): 6.554 -0.125 ----- -1.835 -3.845 0.453 RESID 598 (E): 0.146 0.139 ----- -3.446 -0.622 0.101 RESID 599 (E): 1.051 0.067 ----- -3.426 -2.845 0.252 RESID 600 (V): 3.044 0.230 ----- -3.624 -2.545 0.426 RESID 601 (L): -0.656 -0.087 ----- -3.443 -3.008 0.145 RESID 602 (L): -4.350 -0.358 ----- -3.931 -3.215 -0.095 RESID 603 (S): -2.516 -0.202 ----- -3.059 -2.943 -0.963 RESID 604 (N): 1.684 -0.052 ----- -3.095 -3.111 0.054 RESID 605 (I): -5.416 -0.269 ----- -3.050 -2.776 -1.051 RESID 606 (K): -4.471 ----- ----- ----- ----- -0.193 RESID 607 (P): ----- 0.127 ----- -3.297 -2.640 ----- RESID 608 (I): 0.428 -0.545 ----- -2.896 -4.062 -0.281 RESID 609 (L): 3.290 -0.414 ----- -2.507 -4.372 0.509 DATA CS_STAT_INFO N RMS: 3.827 ppm Count: 51 Average Difference: 0.841 +/- 3.770 ppm DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 54 Average Difference: 0.104 +/- 0.358 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.122 ppm Count: 50 Average Difference: 2.908 +/- 1.145 ppm DATA CS_STAT_INFO CB RMS: 2.850 ppm Count: 46 Average Difference: 2.478 +/- 1.423 ppm DATA CS_STAT_INFO HN RMS: 0.642 ppm Count: 51 Average Difference: 0.106 +/- 0.640 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 554 (K): N 126.040 126.040 121.159 4.881 RESID 554 (K): H 7.684 7.684 8.041 -0.357 RESID 555 (M): HA 4.538 4.538 4.745 -0.207 RESID 555 (M): CA 51.252 51.252 54.672 -3.420 RESID 555 (M): CB 28.816 28.816 32.077 -3.260 RESID 556 (W): N 124.579 124.579 121.990 2.589 RESID 556 (W): HA 4.552 4.552 4.502 0.050 RESID 556 (W): CA 54.260 54.260 57.628 -3.368 RESID 556 (W): CB 29.299 29.299 30.159 -0.860 RESID 556 (W): H 7.686 7.686 8.247 -0.561 RESID 557 (K): N 120.748 120.748 121.572 -0.824 RESID 557 (K): HA 4.717 4.717 4.867 -0.150 RESID 557 (K): CA 50.494 50.494 53.777 -3.283 RESID 557 (K): H 8.983 8.983 8.168 0.816 RESID 558 (P): HA 3.757 3.757 4.324 -0.567 RESID 558 (P): CA 60.972 60.972 63.163 -2.191 RESID 558 (P): CB 28.581 28.581 32.018 -3.437 RESID 559 (G): N 114.722 114.722 110.455 4.267 RESID 559 (G): CA 41.873 41.873 45.082 -3.209 RESID 559 (G): H 9.372 9.372 8.249 1.123 RESID 560 (D): N 121.253 121.253 120.842 0.411 RESID 560 (D): HA 4.522 4.522 4.815 -0.293 RESID 560 (D): CA 53.191 53.191 53.550 -0.359 RESID 560 (D): CB 39.229 39.229 43.151 -3.921 RESID 560 (D): H 7.875 7.875 7.573 0.302 RESID 561 (E): N 121.105 121.105 123.389 -2.284 RESID 561 (E): HA 4.822 4.822 4.424 0.398 RESID 561 (E): CA 53.057 53.057 56.939 -3.882 RESID 561 (E): CB 28.765 28.765 28.992 -0.227 RESID 561 (E): H 8.543 8.543 8.596 -0.053 RESID 562 (C): N 115.944 115.944 121.036 -5.092 RESID 562 (C): HA 4.854 4.854 4.982 -0.128 RESID 562 (C): CA 53.649 53.649 57.698 -4.049 RESID 562 (C): CB 29.783 29.783 32.359 -2.576 RESID 562 (C): H 8.627 8.627 8.815 -0.188 RESID 563 (F): N 116.503 116.503 120.517 -4.014 RESID 563 (F): HA 5.049 5.049 5.177 -0.128 RESID 563 (F): CA 55.141 55.141 56.909 -1.768 RESID 563 (F): CB 39.077 39.077 40.981 -1.904 RESID 563 (F): H 8.936 8.936 8.898 0.038 RESID 564 (A): N 122.486 122.486 127.906 -5.420 RESID 564 (A): HA 5.404 5.404 5.230 0.174 RESID 564 (A): CA 47.387 47.387 49.999 -2.612 RESID 564 (A): CB 21.089 21.089 21.398 -0.308 RESID 564 (A): H 9.195 9.195 9.432 -0.237 RESID 565 (L): N 123.611 123.611 127.341 -3.730 RESID 565 (L): HA 3.364 3.364 4.373 -1.009 RESID 565 (L): CA 52.469 52.469 55.284 -2.815 RESID 565 (L): CB 41.189 41.189 42.209 -1.020 RESID 565 (L): H 7.362 7.362 8.676 -1.314 RESID 566 (Y): N 131.717 131.717 126.611 5.106 RESID 566 (Y): HA 4.809 4.809 4.631 0.178 RESID 566 (Y): CA 52.496 52.496 57.142 -4.646 RESID 566 (Y): CB 34.849 34.849 41.635 -6.786 RESID 566 (Y): H 9.326 9.326 8.798 0.528 RESID 567 (W): N 128.045 128.045 119.485 8.560 RESID 567 (W): HA 3.935 3.935 4.794 -0.859 RESID 567 (W): CA 55.777 55.777 57.956 -2.179 RESID 567 (W): CB 25.421 25.421 29.416 -3.995 RESID 567 (W): H 8.312 8.312 7.346 0.966 RESID 568 (E): N 116.959 116.959 122.420 -5.461 RESID 568 (E): HA 2.739 2.739 3.411 -0.672 RESID 568 (E): CA 57.063 57.063 58.475 -1.412 RESID 568 (E): CB 26.947 26.947 28.769 -1.822 RESID 568 (E): H 3.785 3.785 6.488 -2.703 RESID 569 (D): N 111.935 111.935 115.026 -3.091 RESID 569 (D): HA 4.392 4.392 4.489 -0.097 RESID 569 (D): CA 49.150 49.150 53.192 -4.042 RESID 569 (D): CB 38.739 38.739 39.976 -1.237 RESID 569 (D): H 6.511 6.511 7.677 -1.166 RESID 570 (N): N 116.485 116.485 116.460 0.025 RESID 570 (N): HA 3.902 3.902 4.375 -0.473 RESID 570 (N): CA 52.221 52.221 54.283 -2.062 RESID 570 (N): CB 35.296 35.296 37.811 -2.515 RESID 570 (N): H 8.091 8.091 8.261 -0.170 RESID 571 (K): N 116.593 116.593 118.150 -1.557 RESID 571 (K): HA 4.362 4.362 4.437 -0.075 RESID 571 (K): CA 51.825 51.825 54.621 -2.796 RESID 571 (K): CB 32.236 32.236 34.267 -2.031 RESID 571 (K): H 7.514 7.514 7.793 -0.279 RESID 572 (F): N 118.347 118.347 119.876 -1.529 RESID 572 (F): HA 4.865 4.865 4.828 0.037 RESID 572 (F): CA 55.573 55.573 57.861 -2.288 RESID 572 (F): CB 38.524 38.524 39.320 -0.796 RESID 572 (F): H 8.267 8.267 8.449 -0.182 RESID 573 (Y): N 117.867 117.867 122.940 -5.073 RESID 573 (Y): HA 4.949 4.949 5.157 -0.208 RESID 573 (Y): CA 54.084 54.084 56.583 -2.499 RESID 573 (Y): CB 41.199 41.199 42.938 -1.739 RESID 573 (Y): H 8.726 8.726 9.353 -0.627 RESID 574 (R): N 122.076 122.076 122.946 -0.870 RESID 574 (R): HA 4.175 4.175 4.152 0.023 RESID 574 (R): CA 54.620 54.620 56.937 -2.317 RESID 574 (R): CB 27.772 27.772 29.992 -2.220 RESID 574 (R): H 9.110 9.110 9.220 -0.110 RESID 575 (A): N 127.941 127.941 126.080 1.861 RESID 575 (A): HA 5.014 5.014 4.947 0.068 RESID 575 (A): CA 48.488 48.488 50.855 -2.366 RESID 575 (A): CB 20.693 20.693 23.100 -2.407 RESID 575 (A): H 9.307 9.307 9.019 0.288 RESID 576 (E): N 118.347 118.347 123.743 -5.396 RESID 576 (E): HA 4.973 4.973 4.325 0.648 RESID 576 (E): CA 51.193 51.193 55.085 -3.892 RESID 576 (E): CB 30.980 30.980 30.298 0.682 RESID 576 (E): H 8.267 8.267 8.521 -0.254 RESID 577 (V): N 124.034 124.034 127.472 -3.438 RESID 577 (V): HA 3.402 3.402 3.523 -0.121 RESID 577 (V): CA 62.184 62.184 64.191 -2.007 RESID 577 (V): CB 28.796 28.796 30.879 -2.083 RESID 577 (V): H 8.840 8.840 8.369 0.471 RESID 578 (E): N 131.333 131.333 130.302 1.031 RESID 578 (E): HA 4.476 4.476 4.216 0.260 RESID 578 (E): CA 54.201 54.201 56.690 -2.489 RESID 578 (E): CB 27.969 27.969 30.971 -3.002 RESID 578 (E): H 9.368 9.368 8.635 0.733 RESID 579 (A): N 117.488 117.488 121.085 -3.597 RESID 579 (A): HA 4.314 4.314 4.557 -0.243 RESID 579 (A): CA 49.142 49.142 52.260 -3.118 RESID 579 (A): CB 19.563 19.563 20.505 -0.942 RESID 579 (A): H 7.681 7.681 7.816 -0.135 RESID 580 (L): N 122.399 122.399 124.491 -2.092 RESID 580 (L): HA 4.540 4.540 4.737 -0.197 RESID 580 (L): CA 50.734 50.734 53.822 -3.088 RESID 580 (L): CB 39.607 39.607 44.675 -5.068 RESID 580 (L): H 8.860 8.860 8.294 0.566 RESID 581 (H): N 123.783 123.783 122.169 1.614 RESID 581 (H): H 7.867 7.867 8.507 -0.640 RESID 582 (S): N 109.799 109.799 122.112 -12.313 RESID 582 (S): H 7.731 7.731 8.656 -0.925 RESID 583 (S): HA 4.191 4.191 4.385 -0.194 RESID 583 (S): CA 57.135 57.135 58.746 -1.611 RESID 583 (S): CB 61.202 61.202 62.520 -1.318 RESID 584 (G): N 108.532 108.532 107.482 1.050 RESID 584 (G): CA 43.284 43.284 44.517 -1.233 RESID 584 (G): H 8.017 8.017 7.523 0.494 RESID 585 (M): N 113.817 113.817 118.942 -5.125 RESID 585 (M): HA 4.637 4.637 4.465 0.172 RESID 585 (M): CA 53.230 53.230 56.605 -3.374 RESID 585 (M): CB 31.595 31.595 32.969 -1.374 RESID 585 (M): H 8.057 8.057 8.403 -0.346 RESID 586 (T): N 107.993 107.993 107.096 0.897 RESID 586 (T): HA 3.936 3.936 4.736 -0.800 RESID 586 (T): CA 55.762 55.762 59.563 -3.801 RESID 586 (T): CB 70.532 70.532 71.625 -1.093 RESID 586 (T): H 7.014 7.014 7.386 -0.372 RESID 587 (A): N 122.076 122.076 122.110 -0.034 RESID 587 (A): HA 4.796 4.796 5.103 -0.307 RESID 587 (A): CA 47.732 47.732 50.576 -2.844 RESID 587 (A): CB 19.913 19.913 22.375 -2.462 RESID 587 (A): H 9.110 9.110 8.372 0.738 RESID 588 (V): N 120.263 120.263 121.939 -1.676 RESID 588 (V): HA 4.674 4.674 5.198 -0.524 RESID 588 (V): CA 59.314 59.314 59.934 -0.620 RESID 588 (V): CB 29.945 29.945 33.732 -3.787 RESID 588 (V): H 8.656 8.656 8.710 -0.054 RESID 589 (V): N 120.768 120.768 120.649 0.119 RESID 589 (V): HA 4.873 4.873 4.620 0.253 RESID 589 (V): CA 54.971 54.971 59.192 -4.221 RESID 589 (V): CB 31.584 31.584 34.903 -3.319 RESID 589 (V): H 9.082 9.082 8.432 0.650 RESID 590 (K): N 121.105 121.105 125.029 -3.924 RESID 590 (K): HA 4.425 4.425 4.793 -0.368 RESID 590 (K): CA 50.850 50.850 54.337 -3.487 RESID 590 (K): CB 32.552 32.552 33.713 -1.161 RESID 590 (K): H 8.534 8.534 8.300 0.234 RESID 591 (F): N 126.314 126.314 126.753 -0.439 RESID 591 (F): HA 4.325 4.325 4.584 -0.259 RESID 591 (F): CA 57.189 57.189 58.943 -1.754 RESID 591 (F): CB 35.700 35.700 38.428 -2.728 RESID 591 (F): H 8.511 8.511 8.267 0.244 RESID 592 (I): N 124.308 124.308 121.756 2.552 RESID 592 (I): HA 3.475 3.475 4.062 -0.587 RESID 592 (I): CA 61.510 61.510 62.303 -0.793 RESID 592 (I): CB 35.178 35.178 36.601 -1.423 RESID 592 (I): H 7.677 7.677 8.458 -0.781 RESID 593 (D): N 119.217 119.217 118.793 0.424 RESID 593 (D): H 9.043 9.043 8.471 0.572 RESID 594 (Y): HA 4.683 4.683 4.762 -0.079 RESID 595 (G): N 106.446 106.446 109.966 -3.520 RESID 595 (G): CA 43.136 43.136 45.563 -2.427 RESID 595 (G): H 8.036 8.036 8.925 -0.889 RESID 596 (N): N 114.398 114.398 115.923 -1.525 RESID 596 (N): HA 4.672 4.672 4.953 -0.281 RESID 596 (N): CA 50.263 50.263 52.016 -1.753 RESID 596 (N): CB 35.429 35.429 40.392 -4.963 RESID 596 (N): H 8.520 8.520 7.824 0.696 RESID 597 (Y): N 120.716 120.716 114.599 6.117 RESID 597 (Y): HA 5.584 5.584 5.712 -0.128 RESID 597 (Y): CA 53.901 53.901 55.951 -2.050 RESID 597 (Y): CB 37.432 37.432 40.928 -3.496 RESID 597 (Y): H 8.650 8.650 8.144 0.506 RESID 598 (E): N 118.075 118.075 118.866 -0.791 RESID 598 (E): HA 4.868 4.868 4.698 0.170 RESID 598 (E): CA 51.210 51.210 54.499 -3.289 RESID 598 (E): CB 32.241 32.241 32.541 -0.300 RESID 598 (E): H 8.822 8.822 8.626 0.196 RESID 599 (E): N 122.692 122.692 119.740 2.952 RESID 599 (E): HA 5.015 5.015 4.999 0.016 RESID 599 (E): CA 52.847 52.847 57.069 -4.222 RESID 599 (E): CB 27.852 27.852 30.095 -2.243 RESID 599 (E): H 8.892 8.892 8.616 0.276 RESID 600 (V): N 125.296 125.296 122.520 2.776 RESID 600 (V): HA 4.585 4.585 4.416 0.169 RESID 600 (V): CA 56.932 56.932 61.100 -4.168 RESID 600 (V): CB 33.645 33.645 35.339 -1.694 RESID 600 (V): H 9.280 9.280 9.038 0.242 RESID 601 (L): N 123.816 123.816 125.875 -2.059 RESID 601 (L): HA 4.349 4.349 4.223 0.126 RESID 601 (L): CA 52.625 52.625 56.418 -3.793 RESID 601 (L): CB 39.834 39.834 42.684 -2.850 RESID 601 (L): H 8.628 8.628 8.548 0.080 RESID 602 (L): N 123.131 123.131 124.650 -1.519 RESID 602 (L): HA 3.729 3.729 4.247 -0.518 RESID 602 (L): CA 55.206 55.206 58.289 -3.083 RESID 602 (L): CB 38.582 38.582 41.841 -3.259 RESID 602 (L): H 8.183 8.183 8.432 -0.249 RESID 603 (S): N 109.799 109.799 109.570 0.229 RESID 603 (S): HA 4.228 4.228 4.344 -0.116 RESID 603 (S): CA 57.025 57.025 59.321 -2.296 RESID 603 (S): CB 59.696 59.696 62.677 -2.981 RESID 603 (S): H 7.731 7.731 8.595 -0.864 RESID 604 (N): N 120.726 120.726 118.806 1.920 RESID 604 (N): HA 5.134 5.134 5.183 -0.049 RESID 604 (N): CA 49.901 49.901 52.523 -2.622 RESID 604 (N): CB 36.854 36.854 39.791 -2.937 RESID 604 (N): H 7.952 7.952 8.072 -0.120 RESID 605 (I): N 115.439 115.439 120.970 -5.531 RESID 605 (I): HA 5.011 5.011 5.079 -0.068 RESID 605 (I): CA 57.761 57.761 60.852 -3.091 RESID 605 (I): CB 37.464 37.464 40.736 -3.272 RESID 605 (I): H 7.162 7.162 7.514 -0.352 RESID 606 (K): N 122.864 122.864 127.053 -4.189 RESID 606 (K): H 9.245 9.245 9.324 -0.079 RESID 607 (P): HA 4.870 4.870 5.049 -0.179 RESID 607 (P): CA 59.942 59.942 62.633 -2.691 RESID 607 (P): CB 29.980 29.980 32.637 -2.657 RESID 608 (I): N 118.715 118.715 119.308 -0.593 RESID 608 (I): HA 3.910 3.910 4.229 -0.319 RESID 608 (I): CA 58.905 58.905 62.669 -3.764 RESID 608 (I): CB 34.964 34.964 38.923 -3.959 RESID 608 (I): H 8.363 8.363 8.769 -0.406 RESID 609 (L): N 124.451 124.451 117.197 7.254 RESID 609 (L): HA 4.251 4.251 4.928 -0.677 RESID 609 (L): CA 52.007 52.007 54.120 -2.114 RESID 609 (L): CB 39.827 39.827 44.420 -4.593 RESID 609 (L): H 8.034 8.034 7.727 0.307 N HA C CA CB H RESID 555 (M): ----- -0.207 ----- -3.420 -3.260 ----- RESID 556 (W): 2.589 0.050 ----- -3.368 -0.860 -0.561 RESID 557 (K): -0.824 -0.150 ----- -3.283 ----- 0.816 RESID 558 (P): ----- -0.567 ----- -2.191 -3.437 ----- RESID 559 (G): 4.267 ----- ----- -3.209 ----- 1.123 RESID 560 (D): 0.411 -0.293 ----- -0.359 -3.921 0.302 RESID 561 (E): -2.284 0.398 ----- -3.882 -0.227 -0.053 RESID 562 (C): -5.092 -0.128 ----- -4.049 -2.576 -0.188 RESID 563 (F): -4.014 -0.128 ----- -1.768 -1.904 0.038 RESID 564 (A): -5.420 0.174 ----- -2.612 -0.308 -0.237 RESID 565 (L): -3.730 -1.009 ----- -2.815 -1.020 -1.314 RESID 566 (Y): 5.106 0.178 ----- -4.646 -6.786 0.528 RESID 567 (W): 8.560 -0.859 ----- -2.179 -3.995 0.966 RESID 568 (E): -5.461 -0.672 ----- -1.412 -1.822 -2.703 RESID 569 (D): -3.091 -0.097 ----- -4.042 -1.237 -1.166 RESID 570 (N): 0.025 -0.473 ----- -2.062 -2.515 -0.170 RESID 571 (K): -1.557 -0.075 ----- -2.796 -2.031 -0.279 RESID 572 (F): -1.529 0.037 ----- -2.288 -0.796 -0.182 RESID 573 (Y): -5.073 -0.208 ----- -2.499 -1.739 -0.627 RESID 574 (R): -0.870 0.023 ----- -2.317 -2.220 -0.110 RESID 575 (A): 1.861 0.068 ----- -2.366 -2.407 0.288 RESID 576 (E): -5.396 0.648 ----- -3.892 0.682 -0.254 RESID 577 (V): -3.438 -0.121 ----- -2.007 -2.083 0.471 RESID 578 (E): 1.031 0.260 ----- -2.489 -3.002 0.733 RESID 579 (A): -3.597 -0.243 ----- -3.118 -0.942 -0.135 RESID 580 (L): -2.092 -0.197 ----- -3.088 -5.068 0.566 RESID 581 (H): 1.614 ----- ----- ----- ----- -0.640 RESID 582 (S): -12.313 ----- ----- ----- ----- -0.925 RESID 583 (S): ----- -0.194 ----- -1.611 -1.318 ----- RESID 584 (G): 1.050 ----- ----- -1.233 ----- 0.494 RESID 585 (M): -5.125 0.172 ----- -3.374 -1.374 -0.346 RESID 586 (T): 0.897 -0.800 ----- -3.801 -1.093 -0.372 RESID 587 (A): -0.034 -0.307 ----- -2.844 -2.462 0.738 RESID 588 (V): -1.676 -0.524 ----- -0.620 -3.787 -0.054 RESID 589 (V): 0.119 0.253 ----- -4.221 -3.319 0.650 RESID 590 (K): -3.924 -0.368 ----- -3.487 -1.161 0.234 RESID 591 (F): -0.439 -0.259 ----- -1.754 -2.728 0.244 RESID 592 (I): 2.552 -0.587 ----- -0.793 -1.423 -0.781 RESID 593 (D): 0.424 ----- ----- ----- ----- 0.572 RESID 594 (Y): ----- -0.079 ----- ----- ----- ----- RESID 595 (G): -3.520 ----- ----- -2.427 ----- -0.889 RESID 596 (N): -1.525 -0.281 ----- -1.753 -4.963 0.696 RESID 597 (Y): 6.117 -0.128 ----- -2.050 -3.496 0.506 RESID 598 (E): -0.791 0.170 ----- -3.289 -0.300 0.196 RESID 599 (E): 2.952 0.016 ----- -4.222 -2.243 0.276 RESID 600 (V): 2.776 0.169 ----- -4.168 -1.694 0.242 RESID 601 (L): -2.059 0.126 ----- -3.793 -2.850 0.080 RESID 602 (L): -1.519 -0.518 ----- -3.083 -3.259 -0.249 RESID 603 (S): 0.229 -0.116 ----- -2.296 -2.981 -0.864 RESID 604 (N): 1.920 -0.049 ----- -2.622 -2.937 -0.120 RESID 605 (I): -5.531 -0.068 ----- -3.091 -3.272 -0.352 RESID 606 (K): -4.189 ----- ----- ----- ----- -0.079 RESID 607 (P): ----- -0.179 ----- -2.691 -2.657 ----- RESID 608 (I): -0.593 -0.319 ----- -3.764 -3.959 -0.406 RESID 609 (L): 7.254 -0.677 ----- -2.114 -4.593 0.307 DATA CS_STAT_INFO N RMS: 3.863 ppm Count: 51 Average Difference: 0.786 +/- 3.820 ppm DATA CS_STAT_INFO HA RMS: 0.372 ppm Count: 54 Average Difference: 0.138 +/- 0.349 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.915 ppm Count: 50 Average Difference: 2.745 +/- 0.991 ppm DATA CS_STAT_INFO CB RMS: 2.816 ppm Count: 46 Average Difference: 2.421 +/- 1.455 ppm DATA CS_STAT_INFO HN RMS: 0.667 ppm Count: 51 Average Difference: 0.066 +/- 0.670 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 554 (K): N 126.040 126.040 121.640 4.400 RESID 554 (K): H 7.684 7.684 8.538 -0.854 RESID 555 (M): HA 4.538 4.538 4.519 0.019 RESID 555 (M): CA 51.252 51.252 54.561 -3.309 RESID 555 (M): CB 28.816 28.816 33.883 -5.067 RESID 556 (W): N 124.579 124.579 122.414 2.165 RESID 556 (W): HA 4.552 4.552 4.533 0.019 RESID 556 (W): CA 54.260 54.260 57.491 -3.231 RESID 556 (W): CB 29.299 29.299 29.779 -0.480 RESID 556 (W): H 7.686 7.686 8.310 -0.624 RESID 557 (K): N 120.748 120.748 119.800 0.948 RESID 557 (K): HA 4.717 4.717 4.982 -0.265 RESID 557 (K): CA 50.494 50.494 54.617 -4.123 RESID 557 (K): H 8.983 8.983 8.299 0.684 RESID 558 (P): HA 3.757 3.757 4.330 -0.573 RESID 558 (P): CA 60.972 60.972 63.508 -2.535 RESID 558 (P): CB 28.581 28.581 31.869 -3.288 RESID 559 (G): N 114.722 114.722 110.753 3.969 RESID 559 (G): CA 41.873 41.873 45.014 -3.141 RESID 559 (G): H 9.372 9.372 8.495 0.877 RESID 560 (D): N 121.253 121.253 119.654 1.599 RESID 560 (D): HA 4.522 4.522 4.854 -0.332 RESID 560 (D): CA 53.191 53.191 52.916 0.276 RESID 560 (D): CB 39.229 39.229 43.833 -4.604 RESID 560 (D): H 7.875 7.875 7.638 0.237 RESID 561 (E): N 121.105 121.105 119.688 1.417 RESID 561 (E): HA 4.822 4.822 4.754 0.068 RESID 561 (E): CA 53.057 53.057 56.038 -2.981 RESID 561 (E): CB 28.765 28.765 31.980 -3.215 RESID 561 (E): H 8.543 8.543 8.660 -0.117 RESID 562 (C): N 115.944 115.944 120.747 -4.803 RESID 562 (C): HA 4.854 4.854 4.879 -0.025 RESID 562 (C): CA 53.649 53.649 57.639 -3.990 RESID 562 (C): CB 29.783 29.783 32.434 -2.651 RESID 562 (C): H 8.627 8.627 9.136 -0.509 RESID 563 (F): N 116.503 116.503 119.643 -3.140 RESID 563 (F): HA 5.049 5.049 5.192 -0.143 RESID 563 (F): CA 55.141 55.141 57.038 -1.897 RESID 563 (F): CB 39.077 39.077 42.158 -3.081 RESID 563 (F): H 8.936 8.936 9.202 -0.266 RESID 564 (A): N 122.486 122.486 127.926 -5.440 RESID 564 (A): HA 5.404 5.404 5.216 0.188 RESID 564 (A): CA 47.387 47.387 50.130 -2.743 RESID 564 (A): CB 21.089 21.089 21.281 -0.192 RESID 564 (A): H 9.195 9.195 9.275 -0.080 RESID 565 (L): N 123.611 123.611 126.309 -2.698 RESID 565 (L): HA 3.364 3.364 4.135 -0.771 RESID 565 (L): CA 52.469 52.469 54.994 -2.525 RESID 565 (L): CB 41.189 41.189 42.565 -1.376 RESID 565 (L): H 7.362 7.362 8.812 -1.450 RESID 566 (Y): N 131.717 131.717 127.068 4.649 RESID 566 (Y): HA 4.809 4.809 4.724 0.085 RESID 566 (Y): CA 52.496 52.496 57.188 -4.692 RESID 566 (Y): CB 34.849 34.849 40.995 -6.146 RESID 566 (Y): H 9.326 9.326 8.463 0.863 RESID 567 (W): N 128.045 128.045 121.152 6.893 RESID 567 (W): HA 3.935 3.935 4.671 -0.736 RESID 567 (W): CA 55.777 55.777 58.163 -2.386 RESID 567 (W): CB 25.421 25.421 28.958 -3.537 RESID 567 (W): H 8.312 8.312 7.121 1.191 RESID 568 (E): N 116.959 116.959 120.863 -3.904 RESID 568 (E): HA 2.739 2.739 3.674 -0.935 RESID 568 (E): CA 57.063 57.063 58.475 -1.412 RESID 568 (E): CB 26.947 26.947 28.633 -1.686 RESID 568 (E): H 3.785 3.785 5.946 -2.161 RESID 569 (D): N 111.935 111.935 115.772 -3.837 RESID 569 (D): HA 4.392 4.392 4.529 -0.137 RESID 569 (D): CA 49.150 49.150 53.761 -4.611 RESID 569 (D): CB 38.739 38.739 40.510 -1.771 RESID 569 (D): H 6.511 6.511 7.752 -1.241 RESID 570 (N): N 116.485 116.485 117.299 -0.814 RESID 570 (N): HA 3.902 3.902 4.359 -0.457 RESID 570 (N): CA 52.221 52.221 54.242 -2.021 RESID 570 (N): CB 35.296 35.296 37.956 -2.660 RESID 570 (N): H 8.091 8.091 8.246 -0.155 RESID 571 (K): N 116.593 116.593 118.953 -2.360 RESID 571 (K): HA 4.362 4.362 4.513 -0.150 RESID 571 (K): CA 51.825 51.825 54.406 -2.581 RESID 571 (K): CB 32.236 32.236 34.424 -2.188 RESID 571 (K): H 7.514 7.514 8.297 -0.783 RESID 572 (F): N 118.347 118.347 120.021 -1.674 RESID 572 (F): HA 4.865 4.865 4.885 -0.020 RESID 572 (F): CA 55.573 55.573 57.715 -2.142 RESID 572 (F): CB 38.524 38.524 40.172 -1.648 RESID 572 (F): H 8.267 8.267 8.622 -0.355 RESID 573 (Y): N 117.867 117.867 120.689 -2.822 RESID 573 (Y): HA 4.949 4.949 5.074 -0.125 RESID 573 (Y): CA 54.084 54.084 56.926 -2.842 RESID 573 (Y): CB 41.199 41.199 42.578 -1.379 RESID 573 (Y): H 8.726 8.726 9.025 -0.299 RESID 574 (R): N 122.076 122.076 121.415 0.661 RESID 574 (R): HA 4.175 4.175 3.796 0.379 RESID 574 (R): CA 54.620 54.620 57.163 -2.543 RESID 574 (R): CB 27.772 27.772 29.888 -2.116 RESID 574 (R): H 9.110 9.110 8.890 0.220 RESID 575 (A): N 127.941 127.941 126.500 1.441 RESID 575 (A): HA 5.014 5.014 5.045 -0.031 RESID 575 (A): CA 48.488 48.488 50.986 -2.498 RESID 575 (A): CB 20.693 20.693 22.892 -2.199 RESID 575 (A): H 9.307 9.307 8.983 0.324 RESID 576 (E): N 118.347 118.347 124.046 -5.699 RESID 576 (E): HA 4.973 4.973 4.535 0.438 RESID 576 (E): CA 51.193 51.193 54.973 -3.780 RESID 576 (E): CB 30.980 30.980 30.979 0.001 RESID 576 (E): H 8.267 8.267 8.651 -0.384 RESID 577 (V): N 124.034 124.034 125.312 -1.278 RESID 577 (V): HA 3.402 3.402 3.593 -0.191 RESID 577 (V): CA 62.184 62.184 64.287 -2.103 RESID 577 (V): CB 28.796 28.796 31.299 -2.503 RESID 577 (V): H 8.840 8.840 8.513 0.327 RESID 578 (E): N 131.333 131.333 130.180 1.153 RESID 578 (E): HA 4.476 4.476 4.236 0.240 RESID 578 (E): CA 54.201 54.201 56.439 -2.238 RESID 578 (E): CB 27.969 27.969 31.453 -3.484 RESID 578 (E): H 9.368 9.368 8.573 0.795 RESID 579 (A): N 117.488 117.488 122.566 -5.078 RESID 579 (A): HA 4.314 4.314 4.683 -0.369 RESID 579 (A): CA 49.142 49.142 52.150 -3.008 RESID 579 (A): CB 19.563 19.563 20.437 -0.874 RESID 579 (A): H 7.681 7.681 7.909 -0.228 RESID 580 (L): N 122.399 122.399 126.212 -3.813 RESID 580 (L): HA 4.540 4.540 4.698 -0.158 RESID 580 (L): CA 50.734 50.734 54.008 -3.274 RESID 580 (L): CB 39.607 39.607 41.626 -2.019 RESID 580 (L): H 8.860 8.860 8.477 0.383 RESID 581 (H): N 123.783 123.783 123.558 0.225 RESID 581 (H): H 7.867 7.867 8.632 -0.765 RESID 582 (S): N 109.799 109.799 117.296 -7.497 RESID 582 (S): H 7.731 7.731 7.975 -0.244 RESID 583 (S): HA 4.191 4.191 4.142 0.049 RESID 583 (S): CA 57.135 57.135 59.919 -2.784 RESID 583 (S): CB 61.202 61.202 63.378 -2.176 RESID 584 (G): N 108.532 108.532 108.133 0.399 RESID 584 (G): CA 43.284 43.284 45.764 -2.480 RESID 584 (G): H 8.017 8.017 8.209 -0.192 RESID 585 (M): N 113.817 113.817 117.361 -3.544 RESID 585 (M): HA 4.637 4.637 4.651 -0.014 RESID 585 (M): CA 53.230 53.230 56.120 -2.890 RESID 585 (M): CB 31.595 31.595 32.686 -1.091 RESID 585 (M): H 8.057 8.057 7.973 0.084 RESID 586 (T): N 107.993 107.993 111.894 -3.901 RESID 586 (T): HA 3.936 3.936 5.112 -1.176 RESID 586 (T): CA 55.762 55.762 60.175 -4.413 RESID 586 (T): CB 70.532 70.532 71.775 -1.243 RESID 586 (T): H 7.014 7.014 7.513 -0.499 RESID 587 (A): N 122.076 122.076 121.389 0.687 RESID 587 (A): HA 4.796 4.796 4.771 0.025 RESID 587 (A): CA 47.732 47.732 50.960 -3.228 RESID 587 (A): CB 19.913 19.913 22.119 -2.206 RESID 587 (A): H 9.110 9.110 8.617 0.493 RESID 588 (V): N 120.263 120.263 123.237 -2.974 RESID 588 (V): HA 4.674 4.674 4.943 -0.269 RESID 588 (V): CA 59.314 59.314 61.358 -2.044 RESID 588 (V): CB 29.945 29.945 32.895 -2.950 RESID 588 (V): H 8.656 8.656 8.517 0.139 RESID 589 (V): N 120.768 120.768 121.186 -0.418 RESID 589 (V): HA 4.873 4.873 4.684 0.189 RESID 589 (V): CA 54.971 54.971 59.292 -4.321 RESID 589 (V): CB 31.584 31.584 34.045 -2.461 RESID 589 (V): H 9.082 9.082 8.799 0.283 RESID 590 (K): N 121.105 121.105 127.105 -6.000 RESID 590 (K): HA 4.425 4.425 4.787 -0.362 RESID 590 (K): CA 50.850 50.850 54.381 -3.531 RESID 590 (K): CB 32.552 32.552 33.526 -0.974 RESID 590 (K): H 8.534 8.534 8.712 -0.178 RESID 591 (F): N 126.314 126.314 126.307 0.007 RESID 591 (F): HA 4.325 4.325 4.588 -0.263 RESID 591 (F): CA 57.189 57.189 59.484 -2.295 RESID 591 (F): CB 35.700 35.700 38.789 -3.089 RESID 591 (F): H 8.511 8.511 8.336 0.175 RESID 592 (I): N 124.308 124.308 123.725 0.583 RESID 592 (I): HA 3.475 3.475 3.969 -0.494 RESID 592 (I): CA 61.510 61.510 63.913 -2.403 RESID 592 (I): CB 35.178 35.178 37.891 -2.713 RESID 592 (I): H 7.677 7.677 8.233 -0.556 RESID 593 (D): N 119.217 119.217 118.405 0.812 RESID 593 (D): H 9.043 9.043 8.577 0.466 RESID 594 (Y): HA 4.683 4.683 4.707 -0.024 RESID 595 (G): N 106.446 106.446 106.651 -0.205 RESID 595 (G): CA 43.136 43.136 45.375 -2.239 RESID 595 (G): H 8.036 8.036 8.475 -0.439 RESID 596 (N): N 114.398 114.398 117.243 -2.845 RESID 596 (N): HA 4.672 4.672 5.395 -0.723 RESID 596 (N): CA 50.263 50.263 52.105 -1.842 RESID 596 (N): CB 35.429 35.429 42.038 -6.609 RESID 596 (N): H 8.520 8.520 8.197 0.323 RESID 597 (Y): N 120.716 120.716 115.675 5.041 RESID 597 (Y): HA 5.584 5.584 5.618 -0.034 RESID 597 (Y): CA 53.901 53.901 55.381 -1.480 RESID 597 (Y): CB 37.432 37.432 41.074 -3.642 RESID 597 (Y): H 8.650 8.650 8.319 0.331 RESID 598 (E): N 118.075 118.075 118.117 -0.042 RESID 598 (E): HA 4.868 4.868 4.634 0.234 RESID 598 (E): CA 51.210 51.210 54.852 -3.642 RESID 598 (E): CB 32.241 32.241 32.409 -0.168 RESID 598 (E): H 8.822 8.822 8.576 0.246 RESID 599 (E): N 122.692 122.692 121.139 1.553 RESID 599 (E): HA 5.015 5.015 4.898 0.117 RESID 599 (E): CA 52.847 52.847 55.447 -2.600 RESID 599 (E): CB 27.852 27.852 30.509 -2.657 RESID 599 (E): H 8.892 8.892 8.592 0.300 RESID 600 (V): N 125.296 125.296 119.432 5.864 RESID 600 (V): HA 4.585 4.585 4.346 0.239 RESID 600 (V): CA 56.932 56.932 60.459 -3.527 RESID 600 (V): CB 33.645 33.645 35.778 -2.132 RESID 600 (V): H 9.280 9.280 8.436 0.844 RESID 601 (L): N 123.816 123.816 124.804 -0.988 RESID 601 (L): HA 4.349 4.349 4.364 -0.015 RESID 601 (L): CA 52.625 52.625 56.257 -3.632 RESID 601 (L): CB 39.834 39.834 42.450 -2.616 RESID 601 (L): H 8.628 8.628 8.760 -0.132 RESID 602 (L): N 123.131 123.131 128.007 -4.876 RESID 602 (L): HA 3.729 3.729 4.086 -0.357 RESID 602 (L): CA 55.206 55.206 58.824 -3.618 RESID 602 (L): CB 38.582 38.582 41.947 -3.365 RESID 602 (L): H 8.183 8.183 8.399 -0.216 RESID 603 (S): N 109.799 109.799 109.967 -0.168 RESID 603 (S): HA 4.228 4.228 4.386 -0.158 RESID 603 (S): CA 57.025 57.025 59.872 -2.847 RESID 603 (S): CB 59.696 59.696 62.440 -2.744 RESID 603 (S): H 7.731 7.731 8.665 -0.934 RESID 604 (N): N 120.726 120.726 117.912 2.814 RESID 604 (N): HA 5.134 5.134 5.140 -0.006 RESID 604 (N): CA 49.901 49.901 53.271 -3.370 RESID 604 (N): CB 36.854 36.854 40.837 -3.983 RESID 604 (N): H 7.952 7.952 7.981 -0.029 RESID 605 (I): N 115.439 115.439 121.562 -6.123 RESID 605 (I): HA 5.011 5.011 5.276 -0.265 RESID 605 (I): CA 57.761 57.761 60.773 -3.013 RESID 605 (I): CB 37.464 37.464 39.306 -1.842 RESID 605 (I): H 7.162 7.162 8.140 -0.978 RESID 606 (K): N 122.864 122.864 126.885 -4.021 RESID 606 (K): H 9.245 9.245 9.254 -0.009 RESID 607 (P): HA 4.870 4.870 4.870 0.000 RESID 607 (P): CA 59.942 59.942 63.297 -3.355 RESID 607 (P): CB 29.980 29.980 32.380 -2.400 RESID 608 (I): N 118.715 118.715 119.543 -0.828 RESID 608 (I): HA 3.910 3.910 4.435 -0.525 RESID 608 (I): CA 58.905 58.905 62.750 -3.845 RESID 608 (I): CB 34.964 34.964 39.263 -4.299 RESID 608 (I): H 8.363 8.363 8.622 -0.259 RESID 609 (L): N 124.451 124.451 120.497 3.954 RESID 609 (L): HA 4.251 4.251 4.577 -0.326 RESID 609 (L): CA 52.007 52.007 54.835 -2.828 RESID 609 (L): CB 39.827 39.827 43.230 -3.403 RESID 609 (L): H 8.034 8.034 7.939 0.095 N HA C CA CB H RESID 555 (M): ----- 0.019 ----- -3.309 -5.067 ----- RESID 556 (W): 2.165 0.019 ----- -3.231 -0.480 -0.624 RESID 557 (K): 0.948 -0.265 ----- -4.123 ----- 0.684 RESID 558 (P): ----- -0.573 ----- -2.535 -3.288 ----- RESID 559 (G): 3.969 ----- ----- -3.141 ----- 0.877 RESID 560 (D): 1.599 -0.332 ----- 0.276 -4.604 0.237 RESID 561 (E): 1.417 0.068 ----- -2.981 -3.215 -0.117 RESID 562 (C): -4.803 -0.025 ----- -3.990 -2.651 -0.509 RESID 563 (F): -3.140 -0.143 ----- -1.897 -3.081 -0.266 RESID 564 (A): -5.440 0.188 ----- -2.743 -0.192 -0.080 RESID 565 (L): -2.698 -0.771 ----- -2.525 -1.376 -1.450 RESID 566 (Y): 4.649 0.085 ----- -4.692 -6.146 0.863 RESID 567 (W): 6.893 -0.736 ----- -2.386 -3.537 1.191 RESID 568 (E): -3.904 -0.935 ----- -1.412 -1.686 -2.161 RESID 569 (D): -3.837 -0.137 ----- -4.611 -1.771 -1.241 RESID 570 (N): -0.814 -0.457 ----- -2.021 -2.660 -0.155 RESID 571 (K): -2.360 -0.150 ----- -2.581 -2.188 -0.783 RESID 572 (F): -1.674 -0.020 ----- -2.142 -1.648 -0.355 RESID 573 (Y): -2.822 -0.125 ----- -2.842 -1.379 -0.299 RESID 574 (R): 0.661 0.379 ----- -2.543 -2.116 0.220 RESID 575 (A): 1.441 -0.031 ----- -2.498 -2.199 0.324 RESID 576 (E): -5.699 0.438 ----- -3.780 0.001 -0.384 RESID 577 (V): -1.278 -0.191 ----- -2.103 -2.503 0.327 RESID 578 (E): 1.153 0.240 ----- -2.238 -3.484 0.795 RESID 579 (A): -5.078 -0.369 ----- -3.008 -0.874 -0.228 RESID 580 (L): -3.813 -0.158 ----- -3.274 -2.019 0.383 RESID 581 (H): 0.225 ----- ----- ----- ----- -0.765 RESID 582 (S): -7.497 ----- ----- ----- ----- -0.244 RESID 583 (S): ----- 0.049 ----- -2.784 -2.176 ----- RESID 584 (G): 0.399 ----- ----- -2.480 ----- -0.192 RESID 585 (M): -3.544 -0.014 ----- -2.890 -1.091 0.084 RESID 586 (T): -3.901 -1.176 ----- -4.413 -1.243 -0.499 RESID 587 (A): 0.687 0.025 ----- -3.228 -2.206 0.493 RESID 588 (V): -2.974 -0.269 ----- -2.044 -2.950 0.139 RESID 589 (V): -0.418 0.189 ----- -4.321 -2.461 0.283 RESID 590 (K): -6.000 -0.362 ----- -3.531 -0.974 -0.178 RESID 591 (F): 0.007 -0.263 ----- -2.295 -3.089 0.175 RESID 592 (I): 0.583 -0.494 ----- -2.403 -2.713 -0.556 RESID 593 (D): 0.812 ----- ----- ----- ----- 0.466 RESID 594 (Y): ----- -0.024 ----- ----- ----- ----- RESID 595 (G): -0.205 ----- ----- -2.239 ----- -0.439 RESID 596 (N): -2.845 -0.723 ----- -1.842 -6.609 0.323 RESID 597 (Y): 5.041 -0.034 ----- -1.480 -3.642 0.331 RESID 598 (E): -0.042 0.234 ----- -3.642 -0.168 0.246 RESID 599 (E): 1.553 0.117 ----- -2.600 -2.657 0.300 RESID 600 (V): 5.864 0.239 ----- -3.527 -2.132 0.844 RESID 601 (L): -0.988 -0.015 ----- -3.632 -2.616 -0.132 RESID 602 (L): -4.876 -0.357 ----- -3.618 -3.365 -0.216 RESID 603 (S): -0.168 -0.158 ----- -2.847 -2.744 -0.934 RESID 604 (N): 2.814 -0.006 ----- -3.370 -3.983 -0.029 RESID 605 (I): -6.123 -0.265 ----- -3.013 -1.842 -0.978 RESID 606 (K): -4.021 ----- ----- ----- ----- -0.009 RESID 607 (P): ----- 0.000 ----- -3.355 -2.400 ----- RESID 608 (I): -0.828 -0.525 ----- -3.845 -4.299 -0.259 RESID 609 (L): 3.954 -0.326 ----- -2.828 -3.403 0.095 DATA CS_STAT_INFO N RMS: 3.467 ppm Count: 51 Average Difference: 0.795 +/- 3.408 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 54 Average Difference: 0.124 +/- 0.357 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.027 ppm Count: 50 Average Difference: 2.891 +/- 0.905 ppm DATA CS_STAT_INFO CB RMS: 2.898 ppm Count: 46 Average Difference: 2.542 +/- 1.407 ppm DATA CS_STAT_INFO HN RMS: 0.633 ppm Count: 51 Average Difference: 0.103 +/- 0.631 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 554 (K): N 126.040 126.040 122.711 3.329 RESID 554 (K): H 7.684 7.684 8.727 -1.043 RESID 555 (M): HA 4.538 4.538 4.260 0.278 RESID 555 (M): CA 51.252 51.252 57.683 -6.431 RESID 555 (M): CB 28.816 28.816 32.267 -3.451 RESID 556 (W): N 124.579 124.579 119.480 5.099 RESID 556 (W): HA 4.552 4.552 4.242 0.310 RESID 556 (W): CA 54.260 54.260 58.020 -3.760 RESID 556 (W): CB 29.299 29.299 30.011 -0.712 RESID 556 (W): H 7.686 7.686 7.219 0.467 RESID 557 (K): N 120.748 120.748 122.155 -1.407 RESID 557 (K): HA 4.717 4.717 4.681 0.036 RESID 557 (K): CA 50.494 50.494 53.571 -3.077 RESID 557 (K): H 8.983 8.983 8.671 0.312 RESID 558 (P): HA 3.757 3.757 4.256 -0.499 RESID 558 (P): CA 60.972 60.972 63.025 -2.053 RESID 558 (P): CB 28.581 28.581 32.023 -3.442 RESID 559 (G): N 114.722 114.722 110.863 3.859 RESID 559 (G): CA 41.873 41.873 44.951 -3.078 RESID 559 (G): H 9.372 9.372 8.267 1.105 RESID 560 (D): N 121.253 121.253 120.387 0.866 RESID 560 (D): HA 4.522 4.522 4.836 -0.314 RESID 560 (D): CA 53.191 53.191 53.465 -0.274 RESID 560 (D): CB 39.229 39.229 43.038 -3.809 RESID 560 (D): H 7.875 7.875 7.631 0.244 RESID 561 (E): N 121.105 121.105 124.051 -2.946 RESID 561 (E): HA 4.822 4.822 4.223 0.599 RESID 561 (E): CA 53.057 53.057 57.345 -4.288 RESID 561 (E): CB 28.765 28.765 28.566 0.199 RESID 561 (E): H 8.543 8.543 8.649 -0.106 RESID 562 (C): N 115.944 115.944 121.842 -5.898 RESID 562 (C): HA 4.854 4.854 5.178 -0.324 RESID 562 (C): CA 53.649 53.649 57.854 -4.205 RESID 562 (C): CB 29.783 29.783 32.592 -2.809 RESID 562 (C): H 8.627 8.627 8.726 -0.099 RESID 563 (F): N 116.503 116.503 119.046 -2.543 RESID 563 (F): HA 5.049 5.049 5.188 -0.139 RESID 563 (F): CA 55.141 55.141 56.989 -1.848 RESID 563 (F): CB 39.077 39.077 42.725 -3.648 RESID 563 (F): H 8.936 8.936 9.262 -0.326 RESID 564 (A): N 122.486 122.486 126.652 -4.166 RESID 564 (A): HA 5.404 5.404 5.311 0.093 RESID 564 (A): CA 47.387 47.387 50.067 -2.680 RESID 564 (A): CB 21.089 21.089 22.132 -1.043 RESID 564 (A): H 9.195 9.195 9.559 -0.364 RESID 565 (L): N 123.611 123.611 127.601 -3.990 RESID 565 (L): HA 3.364 3.364 4.175 -0.811 RESID 565 (L): CA 52.469 52.469 54.811 -2.342 RESID 565 (L): CB 41.189 41.189 41.522 -0.333 RESID 565 (L): H 7.362 7.362 8.722 -1.360 RESID 566 (Y): N 131.717 131.717 127.710 4.007 RESID 566 (Y): HA 4.809 4.809 4.515 0.294 RESID 566 (Y): CA 52.496 52.496 57.537 -5.041 RESID 566 (Y): CB 34.849 34.849 41.577 -6.728 RESID 566 (Y): H 9.326 9.326 8.923 0.403 RESID 567 (W): N 128.045 128.045 119.634 8.411 RESID 567 (W): HA 3.935 3.935 4.725 -0.790 RESID 567 (W): CA 55.777 55.777 57.965 -2.188 RESID 567 (W): CB 25.421 25.421 29.605 -4.184 RESID 567 (W): H 8.312 8.312 7.086 1.226 RESID 568 (E): N 116.959 116.959 121.450 -4.491 RESID 568 (E): HA 2.739 2.739 3.771 -1.032 RESID 568 (E): CA 57.063 57.063 58.678 -1.615 RESID 568 (E): CB 26.947 26.947 28.858 -1.911 RESID 568 (E): H 3.785 3.785 6.544 -2.759 RESID 569 (D): N 111.935 111.935 115.541 -3.606 RESID 569 (D): HA 4.392 4.392 4.588 -0.196 RESID 569 (D): CA 49.150 49.150 53.341 -4.191 RESID 569 (D): CB 38.739 38.739 40.273 -1.534 RESID 569 (D): H 6.511 6.511 7.748 -1.237 RESID 570 (N): N 116.485 116.485 117.268 -0.783 RESID 570 (N): HA 3.902 3.902 4.467 -0.565 RESID 570 (N): CA 52.221 52.221 54.203 -1.982 RESID 570 (N): CB 35.296 35.296 37.776 -2.480 RESID 570 (N): H 8.091 8.091 8.368 -0.277 RESID 571 (K): N 116.593 116.593 118.390 -1.797 RESID 571 (K): HA 4.362 4.362 4.539 -0.177 RESID 571 (K): CA 51.825 51.825 54.064 -2.239 RESID 571 (K): CB 32.236 32.236 34.772 -2.536 RESID 571 (K): H 7.514 7.514 7.790 -0.276 RESID 572 (F): N 118.347 118.347 120.290 -1.943 RESID 572 (F): HA 4.865 4.865 4.866 -0.001 RESID 572 (F): CA 55.573 55.573 58.247 -2.674 RESID 572 (F): CB 38.524 38.524 39.864 -1.340 RESID 572 (F): H 8.267 8.267 8.563 -0.296 RESID 573 (Y): N 117.867 117.867 119.920 -2.053 RESID 573 (Y): HA 4.949 4.949 5.084 -0.135 RESID 573 (Y): CA 54.084 54.084 56.793 -2.709 RESID 573 (Y): CB 41.199 41.199 42.646 -1.447 RESID 573 (Y): H 8.726 8.726 9.246 -0.520 RESID 574 (R): N 122.076 122.076 121.701 0.375 RESID 574 (R): HA 4.175 4.175 4.046 0.129 RESID 574 (R): CA 54.620 54.620 56.564 -1.944 RESID 574 (R): CB 27.772 27.772 29.624 -1.852 RESID 574 (R): H 9.110 9.110 9.170 -0.060 RESID 575 (A): N 127.941 127.941 126.406 1.535 RESID 575 (A): HA 5.014 5.014 4.924 0.090 RESID 575 (A): CA 48.488 48.488 50.970 -2.482 RESID 575 (A): CB 20.693 20.693 22.912 -2.219 RESID 575 (A): H 9.307 9.307 9.050 0.257 RESID 576 (E): N 118.347 118.347 125.210 -6.863 RESID 576 (E): HA 4.973 4.973 4.279 0.694 RESID 576 (E): CA 51.193 51.193 55.093 -3.900 RESID 576 (E): CB 30.980 30.980 30.191 0.789 RESID 576 (E): H 8.267 8.267 8.319 -0.052 RESID 577 (V): N 124.034 124.034 126.678 -2.644 RESID 577 (V): HA 3.402 3.402 3.511 -0.109 RESID 577 (V): CA 62.184 62.184 64.441 -2.257 RESID 577 (V): CB 28.796 28.796 31.067 -2.271 RESID 577 (V): H 8.840 8.840 8.260 0.580 RESID 578 (E): N 131.333 131.333 130.844 0.489 RESID 578 (E): HA 4.476 4.476 4.353 0.123 RESID 578 (E): CA 54.201 54.201 56.353 -2.152 RESID 578 (E): CB 27.969 27.969 31.580 -3.611 RESID 578 (E): H 9.368 9.368 8.750 0.618 RESID 579 (A): N 117.488 117.488 121.905 -4.417 RESID 579 (A): HA 4.314 4.314 4.550 -0.236 RESID 579 (A): CA 49.142 49.142 52.254 -3.112 RESID 579 (A): CB 19.563 19.563 20.418 -0.855 RESID 579 (A): H 7.681 7.681 7.648 0.033 RESID 580 (L): N 122.399 122.399 124.498 -2.099 RESID 580 (L): HA 4.540 4.540 4.691 -0.151 RESID 580 (L): CA 50.734 50.734 53.470 -2.736 RESID 580 (L): CB 39.607 39.607 41.194 -1.587 RESID 580 (L): H 8.860 8.860 8.597 0.263 RESID 581 (H): N 123.783 123.783 122.979 0.804 RESID 581 (H): H 7.867 7.867 8.515 -0.648 RESID 582 (S): N 109.799 109.799 122.506 -12.707 RESID 582 (S): H 7.731 7.731 8.601 -0.870 RESID 583 (S): HA 4.191 4.191 4.468 -0.277 RESID 583 (S): CA 57.135 57.135 58.437 -1.302 RESID 583 (S): CB 61.202 61.202 61.760 -0.558 RESID 584 (G): N 108.532 108.532 107.385 1.147 RESID 584 (G): CA 43.284 43.284 45.228 -1.944 RESID 584 (G): H 8.017 8.017 7.569 0.448 RESID 585 (M): N 113.817 113.817 119.357 -5.540 RESID 585 (M): HA 4.637 4.637 4.485 0.152 RESID 585 (M): CA 53.230 53.230 57.409 -4.179 RESID 585 (M): CB 31.595 31.595 33.097 -1.502 RESID 585 (M): H 8.057 8.057 8.572 -0.515 RESID 586 (T): N 107.993 107.993 106.389 1.604 RESID 586 (T): HA 3.936 3.936 4.857 -0.921 RESID 586 (T): CA 55.762 55.762 60.279 -4.517 RESID 586 (T): CB 70.532 70.532 72.322 -1.790 RESID 586 (T): H 7.014 7.014 7.456 -0.442 RESID 587 (A): N 122.076 122.076 121.493 0.583 RESID 587 (A): HA 4.796 4.796 5.014 -0.218 RESID 587 (A): CA 47.732 47.732 50.928 -3.196 RESID 587 (A): CB 19.913 19.913 22.369 -2.456 RESID 587 (A): H 9.110 9.110 8.907 0.203 RESID 588 (V): N 120.263 120.263 123.658 -3.395 RESID 588 (V): HA 4.674 4.674 4.836 -0.162 RESID 588 (V): CA 59.314 59.314 61.421 -2.107 RESID 588 (V): CB 29.945 29.945 32.682 -2.737 RESID 588 (V): H 8.656 8.656 8.342 0.314 RESID 589 (V): N 120.768 120.768 121.426 -0.658 RESID 589 (V): HA 4.873 4.873 4.448 0.425 RESID 589 (V): CA 54.971 54.971 59.915 -4.944 RESID 589 (V): CB 31.584 31.584 34.965 -3.381 RESID 589 (V): H 9.082 9.082 8.613 0.469 RESID 590 (K): N 121.105 121.105 126.853 -5.748 RESID 590 (K): HA 4.425 4.425 4.727 -0.302 RESID 590 (K): CA 50.850 50.850 54.822 -3.972 RESID 590 (K): CB 32.552 32.552 33.373 -0.821 RESID 590 (K): H 8.534 8.534 7.851 0.683 RESID 591 (F): N 126.314 126.314 126.808 -0.494 RESID 591 (F): HA 4.325 4.325 4.671 -0.346 RESID 591 (F): CA 57.189 57.189 58.496 -1.307 RESID 591 (F): CB 35.700 35.700 38.281 -2.581 RESID 591 (F): H 8.511 8.511 7.927 0.584 RESID 592 (I): N 124.308 124.308 122.770 1.538 RESID 592 (I): HA 3.475 3.475 3.814 -0.339 RESID 592 (I): CA 61.510 61.510 63.516 -2.006 RESID 592 (I): CB 35.178 35.178 37.256 -2.078 RESID 592 (I): H 7.677 7.677 8.125 -0.448 RESID 593 (D): N 119.217 119.217 117.779 1.438 RESID 593 (D): H 9.043 9.043 8.282 0.761 RESID 594 (Y): HA 4.683 4.683 4.746 -0.063 RESID 595 (G): N 106.446 106.446 108.396 -1.950 RESID 595 (G): CA 43.136 43.136 46.097 -2.961 RESID 595 (G): H 8.036 8.036 8.420 -0.384 RESID 596 (N): N 114.398 114.398 117.655 -3.257 RESID 596 (N): HA 4.672 4.672 5.255 -0.583 RESID 596 (N): CA 50.263 50.263 51.930 -1.667 RESID 596 (N): CB 35.429 35.429 41.521 -6.092 RESID 596 (N): H 8.520 8.520 8.172 0.348 RESID 597 (Y): N 120.716 120.716 116.695 4.021 RESID 597 (Y): HA 5.584 5.584 5.354 0.230 RESID 597 (Y): CA 53.901 53.901 54.602 -0.701 RESID 597 (Y): CB 37.432 37.432 40.256 -2.824 RESID 597 (Y): H 8.650 8.650 8.385 0.265 RESID 598 (E): N 118.075 118.075 117.152 0.923 RESID 598 (E): HA 4.868 4.868 4.624 0.244 RESID 598 (E): CA 51.210 51.210 54.789 -3.579 RESID 598 (E): CB 32.241 32.241 31.949 0.292 RESID 598 (E): H 8.822 8.822 8.468 0.354 RESID 599 (E): N 122.692 122.692 120.361 2.331 RESID 599 (E): HA 5.015 5.015 4.607 0.408 RESID 599 (E): CA 52.847 52.847 57.681 -4.834 RESID 599 (E): CB 27.852 27.852 29.977 -2.125 RESID 599 (E): H 8.892 8.892 8.606 0.286 RESID 600 (V): N 125.296 125.296 123.636 1.660 RESID 600 (V): HA 4.585 4.585 4.496 0.089 RESID 600 (V): CA 56.932 56.932 60.467 -3.535 RESID 600 (V): CB 33.645 33.645 35.347 -1.702 RESID 600 (V): H 9.280 9.280 9.032 0.248 RESID 601 (L): N 123.816 123.816 123.779 0.037 RESID 601 (L): HA 4.349 4.349 4.509 -0.160 RESID 601 (L): CA 52.625 52.625 56.221 -3.596 RESID 601 (L): CB 39.834 39.834 42.888 -3.054 RESID 601 (L): H 8.628 8.628 8.613 0.015 RESID 602 (L): N 123.131 123.131 124.841 -1.710 RESID 602 (L): HA 3.729 3.729 4.261 -0.532 RESID 602 (L): CA 55.206 55.206 58.547 -3.341 RESID 602 (L): CB 38.582 38.582 42.156 -3.574 RESID 602 (L): H 8.183 8.183 8.437 -0.254 RESID 603 (S): N 109.799 109.799 110.480 -0.681 RESID 603 (S): HA 4.228 4.228 4.553 -0.325 RESID 603 (S): CA 57.025 57.025 59.452 -2.427 RESID 603 (S): CB 59.696 59.696 62.609 -2.913 RESID 603 (S): H 7.731 7.731 8.730 -0.999 RESID 604 (N): N 120.726 120.726 117.691 3.035 RESID 604 (N): HA 5.134 5.134 5.213 -0.079 RESID 604 (N): CA 49.901 49.901 52.747 -2.846 RESID 604 (N): CB 36.854 36.854 40.489 -3.635 RESID 604 (N): H 7.952 7.952 7.787 0.165 RESID 605 (I): N 115.439 115.439 121.610 -6.171 RESID 605 (I): HA 5.011 5.011 5.107 -0.096 RESID 605 (I): CA 57.761 57.761 61.037 -3.276 RESID 605 (I): CB 37.464 37.464 39.950 -2.486 RESID 605 (I): H 7.162 7.162 7.689 -0.527 RESID 606 (K): N 122.864 122.864 127.384 -4.520 RESID 606 (K): H 9.245 9.245 9.387 -0.142 RESID 607 (P): HA 4.870 4.870 4.807 0.063 RESID 607 (P): CA 59.942 59.942 63.005 -3.063 RESID 607 (P): CB 29.980 29.980 32.553 -2.572 RESID 608 (I): N 118.715 118.715 118.440 0.275 RESID 608 (I): HA 3.910 3.910 4.300 -0.390 RESID 608 (I): CA 58.905 58.905 62.663 -3.757 RESID 608 (I): CB 34.964 34.964 38.790 -3.826 RESID 608 (I): H 8.363 8.363 8.746 -0.383 RESID 609 (L): N 124.451 124.451 120.011 4.440 RESID 609 (L): HA 4.251 4.251 4.635 -0.384 RESID 609 (L): CA 52.007 52.007 54.453 -2.446 RESID 609 (L): CB 39.827 39.827 44.375 -4.548 RESID 609 (L): H 8.034 8.034 7.418 0.616 N HA C CA CB H RESID 555 (M): ----- 0.278 ----- -6.431 -3.451 ----- RESID 556 (W): 5.099 0.310 ----- -3.760 -0.712 0.467 RESID 557 (K): -1.407 0.036 ----- -3.077 ----- 0.312 RESID 558 (P): ----- -0.499 ----- -2.053 -3.442 ----- RESID 559 (G): 3.859 ----- ----- -3.078 ----- 1.105 RESID 560 (D): 0.866 -0.314 ----- -0.274 -3.809 0.244 RESID 561 (E): -2.946 0.599 ----- -4.288 0.199 -0.106 RESID 562 (C): -5.898 -0.324 ----- -4.205 -2.809 -0.099 RESID 563 (F): -2.543 -0.139 ----- -1.848 -3.648 -0.326 RESID 564 (A): -4.166 0.093 ----- -2.680 -1.043 -0.364 RESID 565 (L): -3.990 -0.811 ----- -2.342 -0.333 -1.360 RESID 566 (Y): 4.007 0.294 ----- -5.041 -6.728 0.403 RESID 567 (W): 8.411 -0.790 ----- -2.188 -4.184 1.226 RESID 568 (E): -4.491 -1.032 ----- -1.615 -1.911 -2.759 RESID 569 (D): -3.606 -0.196 ----- -4.191 -1.534 -1.237 RESID 570 (N): -0.783 -0.565 ----- -1.982 -2.480 -0.277 RESID 571 (K): -1.797 -0.177 ----- -2.239 -2.536 -0.276 RESID 572 (F): -1.943 -0.001 ----- -2.674 -1.340 -0.296 RESID 573 (Y): -2.053 -0.135 ----- -2.709 -1.447 -0.520 RESID 574 (R): 0.375 0.129 ----- -1.944 -1.852 -0.060 RESID 575 (A): 1.535 0.090 ----- -2.482 -2.219 0.257 RESID 576 (E): -6.863 0.694 ----- -3.900 0.789 -0.052 RESID 577 (V): -2.644 -0.109 ----- -2.257 -2.271 0.580 RESID 578 (E): 0.489 0.123 ----- -2.152 -3.611 0.618 RESID 579 (A): -4.417 -0.236 ----- -3.112 -0.855 0.033 RESID 580 (L): -2.099 -0.151 ----- -2.736 -1.587 0.263 RESID 581 (H): 0.804 ----- ----- ----- ----- -0.648 RESID 582 (S): -12.707 ----- ----- ----- ----- -0.870 RESID 583 (S): ----- -0.277 ----- -1.302 -0.558 ----- RESID 584 (G): 1.147 ----- ----- -1.944 ----- 0.448 RESID 585 (M): -5.540 0.152 ----- -4.179 -1.502 -0.515 RESID 586 (T): 1.604 -0.921 ----- -4.517 -1.790 -0.442 RESID 587 (A): 0.583 -0.218 ----- -3.196 -2.456 0.203 RESID 588 (V): -3.395 -0.162 ----- -2.107 -2.737 0.314 RESID 589 (V): -0.658 0.425 ----- -4.944 -3.381 0.469 RESID 590 (K): -5.748 -0.302 ----- -3.972 -0.821 0.683 RESID 591 (F): -0.494 -0.346 ----- -1.307 -2.581 0.584 RESID 592 (I): 1.538 -0.339 ----- -2.006 -2.078 -0.448 RESID 593 (D): 1.438 ----- ----- ----- ----- 0.761 RESID 594 (Y): ----- -0.063 ----- ----- ----- ----- RESID 595 (G): -1.950 ----- ----- -2.961 ----- -0.384 RESID 596 (N): -3.257 -0.583 ----- -1.667 -6.092 0.348 RESID 597 (Y): 4.021 0.230 ----- -0.701 -2.824 0.265 RESID 598 (E): 0.923 0.244 ----- -3.579 0.292 0.354 RESID 599 (E): 2.331 0.408 ----- -4.834 -2.125 0.286 RESID 600 (V): 1.660 0.089 ----- -3.535 -1.702 0.248 RESID 601 (L): 0.037 -0.160 ----- -3.596 -3.054 0.015 RESID 602 (L): -1.710 -0.532 ----- -3.341 -3.574 -0.254 RESID 603 (S): -0.681 -0.325 ----- -2.427 -2.913 -0.999 RESID 604 (N): 3.035 -0.079 ----- -2.846 -3.635 0.165 RESID 605 (I): -6.171 -0.096 ----- -3.276 -2.486 -0.527 RESID 606 (K): -4.520 ----- ----- ----- ----- -0.142 RESID 607 (P): ----- 0.063 ----- -3.063 -2.572 ----- RESID 608 (I): 0.275 -0.390 ----- -3.757 -3.826 -0.383 RESID 609 (L): 4.440 -0.384 ----- -2.446 -4.548 0.616 DATA CS_STAT_INFO N RMS: 3.777 ppm Count: 51 Average Difference: 0.915 +/- 3.701 ppm DATA CS_STAT_INFO HA RMS: 0.394 ppm Count: 54 Average Difference: 0.106 +/- 0.383 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.161 ppm Count: 50 Average Difference: 2.935 +/- 1.186 ppm DATA CS_STAT_INFO CB RMS: 2.812 ppm Count: 46 Average Difference: 2.386 +/- 1.504 ppm DATA CS_STAT_INFO HN RMS: 0.676 ppm Count: 51 Average Difference: 0.061 +/- 0.680 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 554 (K): N 126.040 126.040 122.336 3.704 RESID 554 (K): H 7.684 7.684 8.356 -0.672 RESID 555 (M): HA 4.538 4.538 4.723 -0.185 RESID 555 (M): CA 51.252 51.252 54.929 -3.677 RESID 555 (M): CB 28.816 28.816 34.188 -5.372 RESID 556 (W): N 124.579 124.579 125.254 -0.675 RESID 556 (W): HA 4.552 4.552 4.768 -0.216 RESID 556 (W): CA 54.260 54.260 56.744 -2.484 RESID 556 (W): CB 29.299 29.299 30.572 -1.273 RESID 556 (W): H 7.686 7.686 8.547 -0.861 RESID 557 (K): N 120.748 120.748 124.385 -3.637 RESID 557 (K): HA 4.717 4.717 4.725 -0.008 RESID 557 (K): CA 50.494 50.494 53.204 -2.710 RESID 557 (K): H 8.983 8.983 8.668 0.315 RESID 558 (P): HA 3.757 3.757 4.262 -0.505 RESID 558 (P): CA 60.972 60.972 62.935 -1.963 RESID 558 (P): CB 28.581 28.581 32.083 -3.502 RESID 559 (G): N 114.722 114.722 111.834 2.888 RESID 559 (G): CA 41.873 41.873 44.922 -3.049 RESID 559 (G): H 9.372 9.372 8.289 1.083 RESID 560 (D): N 121.253 121.253 121.014 0.239 RESID 560 (D): HA 4.522 4.522 4.908 -0.386 RESID 560 (D): CA 53.191 53.191 53.633 -0.442 RESID 560 (D): CB 39.229 39.229 43.326 -4.097 RESID 560 (D): H 7.875 7.875 7.699 0.176 RESID 561 (E): N 121.105 121.105 123.444 -2.339 RESID 561 (E): HA 4.822 4.822 4.220 0.602 RESID 561 (E): CA 53.057 53.057 57.131 -4.074 RESID 561 (E): CB 28.765 28.765 28.464 0.301 RESID 561 (E): H 8.543 8.543 8.630 -0.087 RESID 562 (C): N 115.944 115.944 121.480 -5.536 RESID 562 (C): HA 4.854 4.854 5.218 -0.364 RESID 562 (C): CA 53.649 53.649 58.260 -4.611 RESID 562 (C): CB 29.783 29.783 32.745 -2.962 RESID 562 (C): H 8.627 8.627 8.729 -0.102 RESID 563 (F): N 116.503 116.503 120.086 -3.583 RESID 563 (F): HA 5.049 5.049 5.158 -0.109 RESID 563 (F): CA 55.141 55.141 57.034 -1.893 RESID 563 (F): CB 39.077 39.077 41.694 -2.616 RESID 563 (F): H 8.936 8.936 9.238 -0.302 RESID 564 (A): N 122.486 122.486 127.788 -5.302 RESID 564 (A): HA 5.404 5.404 5.052 0.352 RESID 564 (A): CA 47.387 47.387 50.165 -2.778 RESID 564 (A): CB 21.089 21.089 21.897 -0.808 RESID 564 (A): H 9.195 9.195 9.630 -0.435 RESID 565 (L): N 123.611 123.611 126.947 -3.336 RESID 565 (L): HA 3.364 3.364 4.136 -0.772 RESID 565 (L): CA 52.469 52.469 54.739 -2.271 RESID 565 (L): CB 41.189 41.189 41.469 -0.280 RESID 565 (L): H 7.362 7.362 8.544 -1.182 RESID 566 (Y): N 131.717 131.717 127.828 3.889 RESID 566 (Y): HA 4.809 4.809 4.477 0.332 RESID 566 (Y): CA 52.496 52.496 58.515 -6.019 RESID 566 (Y): CB 34.849 34.849 40.758 -5.909 RESID 566 (Y): H 9.326 9.326 8.888 0.438 RESID 567 (W): N 128.045 128.045 120.065 7.980 RESID 567 (W): HA 3.935 3.935 4.672 -0.737 RESID 567 (W): CA 55.777 55.777 58.205 -2.428 RESID 567 (W): CB 25.421 25.421 29.192 -3.771 RESID 567 (W): H 8.312 8.312 7.219 1.093 RESID 568 (E): N 116.959 116.959 121.360 -4.401 RESID 568 (E): HA 2.739 2.739 3.877 -1.138 RESID 568 (E): CA 57.063 57.063 58.661 -1.598 RESID 568 (E): CB 26.947 26.947 28.945 -1.998 RESID 568 (E): H 3.785 3.785 6.598 -2.813 RESID 569 (D): N 111.935 111.935 115.299 -3.364 RESID 569 (D): HA 4.392 4.392 4.617 -0.225 RESID 569 (D): CA 49.150 49.150 53.272 -4.122 RESID 569 (D): CB 38.739 38.739 40.385 -1.645 RESID 569 (D): H 6.511 6.511 7.690 -1.179 RESID 570 (N): N 116.485 116.485 117.617 -1.132 RESID 570 (N): HA 3.902 3.902 4.341 -0.439 RESID 570 (N): CA 52.221 52.221 54.455 -2.234 RESID 570 (N): CB 35.296 35.296 37.875 -2.579 RESID 570 (N): H 8.091 8.091 8.181 -0.090 RESID 571 (K): N 116.593 116.593 117.965 -1.372 RESID 571 (K): HA 4.362 4.362 4.557 -0.195 RESID 571 (K): CA 51.825 51.825 53.727 -1.901 RESID 571 (K): CB 32.236 32.236 35.384 -3.148 RESID 571 (K): H 7.514 7.514 7.699 -0.185 RESID 572 (F): N 118.347 118.347 120.726 -2.379 RESID 572 (F): HA 4.865 4.865 4.896 -0.031 RESID 572 (F): CA 55.573 55.573 58.481 -2.908 RESID 572 (F): CB 38.524 38.524 39.617 -1.093 RESID 572 (F): H 8.267 8.267 8.695 -0.428 RESID 573 (Y): N 117.867 117.867 123.796 -5.929 RESID 573 (Y): HA 4.949 4.949 5.031 -0.082 RESID 573 (Y): CA 54.084 54.084 57.268 -3.184 RESID 573 (Y): CB 41.199 41.199 42.505 -1.306 RESID 573 (Y): H 8.726 8.726 9.324 -0.598 RESID 574 (R): N 122.076 122.076 122.212 -0.136 RESID 574 (R): HA 4.175 4.175 4.345 -0.170 RESID 574 (R): CA 54.620 54.620 57.050 -2.430 RESID 574 (R): CB 27.772 27.772 29.942 -2.170 RESID 574 (R): H 9.110 9.110 9.133 -0.023 RESID 575 (A): N 127.941 127.941 127.780 0.161 RESID 575 (A): HA 5.014 5.014 5.117 -0.103 RESID 575 (A): CA 48.488 48.488 50.442 -1.954 RESID 575 (A): CB 20.693 20.693 22.988 -2.295 RESID 575 (A): H 9.307 9.307 9.103 0.204 RESID 576 (E): N 118.347 118.347 124.686 -6.339 RESID 576 (E): HA 4.973 4.973 4.369 0.604 RESID 576 (E): CA 51.193 51.193 55.588 -4.395 RESID 576 (E): CB 30.980 30.980 30.203 0.777 RESID 576 (E): H 8.267 8.267 8.599 -0.332 RESID 577 (V): N 124.034 124.034 127.071 -3.037 RESID 577 (V): HA 3.402 3.402 3.570 -0.168 RESID 577 (V): CA 62.184 62.184 64.724 -2.540 RESID 577 (V): CB 28.796 28.796 30.982 -2.186 RESID 577 (V): H 8.840 8.840 8.671 0.169 RESID 578 (E): N 131.333 131.333 130.695 0.638 RESID 578 (E): HA 4.476 4.476 4.374 0.102 RESID 578 (E): CA 54.201 54.201 56.243 -2.042 RESID 578 (E): CB 27.969 27.969 31.816 -3.847 RESID 578 (E): H 9.368 9.368 8.846 0.522 RESID 579 (A): N 117.488 117.488 122.025 -4.537 RESID 579 (A): HA 4.314 4.314 4.512 -0.198 RESID 579 (A): CA 49.142 49.142 52.209 -3.067 RESID 579 (A): CB 19.563 19.563 20.455 -0.892 RESID 579 (A): H 7.681 7.681 7.833 -0.152 RESID 580 (L): N 122.399 122.399 125.744 -3.345 RESID 580 (L): HA 4.540 4.540 4.721 -0.181 RESID 580 (L): CA 50.734 50.734 54.623 -3.889 RESID 580 (L): CB 39.607 39.607 40.805 -1.198 RESID 580 (L): H 8.860 8.860 8.644 0.216 RESID 581 (H): N 123.783 123.783 121.675 2.108 RESID 581 (H): H 7.867 7.867 8.478 -0.611 RESID 582 (S): N 109.799 109.799 116.787 -6.988 RESID 582 (S): H 7.731 7.731 8.798 -1.067 RESID 583 (S): HA 4.191 4.191 3.567 0.624 RESID 583 (S): CA 57.135 57.135 59.271 -2.136 RESID 583 (S): CB 61.202 61.202 62.379 -1.177 RESID 584 (G): N 108.532 108.532 107.771 0.761 RESID 584 (G): CA 43.284 43.284 46.120 -2.837 RESID 584 (G): H 8.017 8.017 8.038 -0.021 RESID 585 (M): N 113.817 113.817 118.594 -4.777 RESID 585 (M): HA 4.637 4.637 4.864 -0.227 RESID 585 (M): CA 53.230 53.230 56.152 -2.922 RESID 585 (M): CB 31.595 31.595 34.912 -3.317 RESID 585 (M): H 8.057 8.057 8.261 -0.204 RESID 586 (T): N 107.993 107.993 111.598 -3.605 RESID 586 (T): HA 3.936 3.936 4.788 -0.852 RESID 586 (T): CA 55.762 55.762 60.343 -4.581 RESID 586 (T): CB 70.532 70.532 70.445 0.087 RESID 586 (T): H 7.014 7.014 7.554 -0.540 RESID 587 (A): N 122.076 122.076 122.257 -0.181 RESID 587 (A): HA 4.796 4.796 4.695 0.101 RESID 587 (A): CA 47.732 47.732 51.230 -3.498 RESID 587 (A): CB 19.913 19.913 22.494 -2.581 RESID 587 (A): H 9.110 9.110 8.924 0.186 RESID 588 (V): N 120.263 120.263 123.918 -3.655 RESID 588 (V): HA 4.674 4.674 4.726 -0.052 RESID 588 (V): CA 59.314 59.314 61.156 -1.842 RESID 588 (V): CB 29.945 29.945 32.497 -2.552 RESID 588 (V): H 8.656 8.656 8.359 0.297 RESID 589 (V): N 120.768 120.768 121.970 -1.202 RESID 589 (V): HA 4.873 4.873 4.632 0.241 RESID 589 (V): CA 54.971 54.971 59.938 -4.967 RESID 589 (V): CB 31.584 31.584 35.151 -3.567 RESID 589 (V): H 9.082 9.082 8.324 0.758 RESID 590 (K): N 121.105 121.105 126.995 -5.890 RESID 590 (K): HA 4.425 4.425 4.870 -0.445 RESID 590 (K): CA 50.850 50.850 54.509 -3.659 RESID 590 (K): CB 32.552 32.552 33.325 -0.773 RESID 590 (K): H 8.534 8.534 8.716 -0.182 RESID 591 (F): N 126.314 126.314 126.968 -0.654 RESID 591 (F): HA 4.325 4.325 4.593 -0.268 RESID 591 (F): CA 57.189 57.189 58.743 -1.554 RESID 591 (F): CB 35.700 35.700 37.842 -2.142 RESID 591 (F): H 8.511 8.511 8.111 0.400 RESID 592 (I): N 124.308 124.308 123.980 0.328 RESID 592 (I): HA 3.475 3.475 3.916 -0.441 RESID 592 (I): CA 61.510 61.510 63.589 -2.079 RESID 592 (I): CB 35.178 35.178 37.248 -2.070 RESID 592 (I): H 7.677 7.677 8.513 -0.836 RESID 593 (D): N 119.217 119.217 118.402 0.815 RESID 593 (D): H 9.043 9.043 8.457 0.586 RESID 594 (Y): HA 4.683 4.683 4.725 -0.042 RESID 595 (G): N 106.446 106.446 110.372 -3.926 RESID 595 (G): CA 43.136 43.136 46.448 -3.312 RESID 595 (G): H 8.036 8.036 8.581 -0.545 RESID 596 (N): N 114.398 114.398 114.819 -0.421 RESID 596 (N): HA 4.672 4.672 4.952 -0.280 RESID 596 (N): CA 50.263 50.263 51.730 -1.466 RESID 596 (N): CB 35.429 35.429 40.551 -5.122 RESID 596 (N): H 8.520 8.520 7.717 0.803 RESID 597 (Y): N 120.716 120.716 113.702 7.014 RESID 597 (Y): HA 5.584 5.584 5.556 0.028 RESID 597 (Y): CA 53.901 53.901 55.802 -1.901 RESID 597 (Y): CB 37.432 37.432 40.904 -3.472 RESID 597 (Y): H 8.650 8.650 8.049 0.601 RESID 598 (E): N 118.075 118.075 120.515 -2.440 RESID 598 (E): HA 4.868 4.868 4.672 0.196 RESID 598 (E): CA 51.210 51.210 54.276 -3.067 RESID 598 (E): CB 32.241 32.241 32.918 -0.677 RESID 598 (E): H 8.822 8.822 8.629 0.193 RESID 599 (E): N 122.692 122.692 121.567 1.125 RESID 599 (E): HA 5.015 5.015 4.738 0.277 RESID 599 (E): CA 52.847 52.847 56.589 -3.742 RESID 599 (E): CB 27.852 27.852 30.261 -2.409 RESID 599 (E): H 8.892 8.892 8.574 0.318 RESID 600 (V): N 125.296 125.296 121.311 3.985 RESID 600 (V): HA 4.585 4.585 4.372 0.213 RESID 600 (V): CA 56.932 56.932 60.329 -3.397 RESID 600 (V): CB 33.645 33.645 36.200 -2.555 RESID 600 (V): H 9.280 9.280 8.496 0.784 RESID 601 (L): N 123.816 123.816 124.025 -0.209 RESID 601 (L): HA 4.349 4.349 4.283 0.066 RESID 601 (L): CA 52.625 52.625 55.815 -3.190 RESID 601 (L): CB 39.834 39.834 42.475 -2.641 RESID 601 (L): H 8.628 8.628 8.648 -0.020 RESID 602 (L): N 123.131 123.131 125.579 -2.448 RESID 602 (L): HA 3.729 3.729 4.091 -0.362 RESID 602 (L): CA 55.206 55.206 58.229 -3.023 RESID 602 (L): CB 38.582 38.582 41.760 -3.178 RESID 602 (L): H 8.183 8.183 8.511 -0.328 RESID 603 (S): N 109.799 109.799 111.931 -2.132 RESID 603 (S): HA 4.228 4.228 4.563 -0.335 RESID 603 (S): CA 57.025 57.025 59.522 -2.497 RESID 603 (S): CB 59.696 59.696 63.087 -3.391 RESID 603 (S): H 7.731 7.731 8.488 -0.757 RESID 604 (N): N 120.726 120.726 119.546 1.180 RESID 604 (N): HA 5.134 5.134 5.059 0.075 RESID 604 (N): CA 49.901 49.901 53.006 -3.105 RESID 604 (N): CB 36.854 36.854 40.136 -3.282 RESID 604 (N): H 7.952 7.952 8.070 -0.118 RESID 605 (I): N 115.439 115.439 120.342 -4.903 RESID 605 (I): HA 5.011 5.011 5.225 -0.214 RESID 605 (I): CA 57.761 57.761 60.903 -3.142 RESID 605 (I): CB 37.464 37.464 40.157 -2.693 RESID 605 (I): H 7.162 7.162 7.654 -0.492 RESID 606 (K): N 122.864 122.864 125.510 -2.646 RESID 606 (K): H 9.245 9.245 9.606 -0.361 RESID 607 (P): HA 4.870 4.870 4.724 0.146 RESID 607 (P): CA 59.942 59.942 63.206 -3.264 RESID 607 (P): CB 29.980 29.980 32.582 -2.602 RESID 608 (I): N 118.715 118.715 120.566 -1.851 RESID 608 (I): HA 3.910 3.910 4.278 -0.368 RESID 608 (I): CA 58.905 58.905 63.050 -4.146 RESID 608 (I): CB 34.964 34.964 38.973 -4.009 RESID 608 (I): H 8.363 8.363 8.882 -0.519 RESID 609 (L): N 124.451 124.451 116.997 7.454 RESID 609 (L): HA 4.251 4.251 4.735 -0.484 RESID 609 (L): CA 52.007 52.007 54.568 -2.561 RESID 609 (L): CB 39.827 39.827 43.805 -3.978 RESID 609 (L): H 8.034 8.034 7.543 0.491 N HA C CA CB H RESID 555 (M): ----- -0.185 ----- -3.677 -5.372 ----- RESID 556 (W): -0.675 -0.216 ----- -2.484 -1.273 -0.861 RESID 557 (K): -3.637 -0.008 ----- -2.710 ----- 0.315 RESID 558 (P): ----- -0.505 ----- -1.963 -3.502 ----- RESID 559 (G): 2.888 ----- ----- -3.049 ----- 1.083 RESID 560 (D): 0.239 -0.386 ----- -0.442 -4.097 0.176 RESID 561 (E): -2.339 0.602 ----- -4.074 0.301 -0.087 RESID 562 (C): -5.536 -0.364 ----- -4.611 -2.962 -0.102 RESID 563 (F): -3.583 -0.109 ----- -1.893 -2.616 -0.302 RESID 564 (A): -5.302 0.352 ----- -2.778 -0.808 -0.435 RESID 565 (L): -3.336 -0.772 ----- -2.271 -0.280 -1.182 RESID 566 (Y): 3.889 0.332 ----- -6.019 -5.909 0.438 RESID 567 (W): 7.980 -0.737 ----- -2.428 -3.771 1.093 RESID 568 (E): -4.401 -1.138 ----- -1.598 -1.998 -2.813 RESID 569 (D): -3.364 -0.225 ----- -4.122 -1.645 -1.179 RESID 570 (N): -1.132 -0.439 ----- -2.234 -2.579 -0.090 RESID 571 (K): -1.372 -0.195 ----- -1.901 -3.148 -0.185 RESID 572 (F): -2.379 -0.031 ----- -2.908 -1.093 -0.428 RESID 573 (Y): -5.929 -0.082 ----- -3.184 -1.306 -0.598 RESID 574 (R): -0.136 -0.170 ----- -2.430 -2.170 -0.023 RESID 575 (A): 0.161 -0.103 ----- -1.954 -2.295 0.204 RESID 576 (E): -6.339 0.604 ----- -4.395 0.777 -0.332 RESID 577 (V): -3.037 -0.168 ----- -2.540 -2.186 0.169 RESID 578 (E): 0.638 0.102 ----- -2.042 -3.847 0.522 RESID 579 (A): -4.537 -0.198 ----- -3.067 -0.892 -0.152 RESID 580 (L): -3.345 -0.181 ----- -3.889 -1.198 0.216 RESID 581 (H): 2.108 ----- ----- ----- ----- -0.611 RESID 582 (S): -6.988 ----- ----- ----- ----- -1.067 RESID 583 (S): ----- 0.624 ----- -2.136 -1.177 ----- RESID 584 (G): 0.761 ----- ----- -2.837 ----- -0.021 RESID 585 (M): -4.777 -0.227 ----- -2.922 -3.317 -0.204 RESID 586 (T): -3.605 -0.852 ----- -4.581 0.087 -0.540 RESID 587 (A): -0.181 0.101 ----- -3.498 -2.581 0.186 RESID 588 (V): -3.655 -0.052 ----- -1.842 -2.552 0.297 RESID 589 (V): -1.202 0.241 ----- -4.967 -3.567 0.758 RESID 590 (K): -5.890 -0.445 ----- -3.659 -0.773 -0.182 RESID 591 (F): -0.654 -0.268 ----- -1.554 -2.142 0.400 RESID 592 (I): 0.328 -0.441 ----- -2.079 -2.070 -0.836 RESID 593 (D): 0.815 ----- ----- ----- ----- 0.586 RESID 594 (Y): ----- -0.042 ----- ----- ----- ----- RESID 595 (G): -3.926 ----- ----- -3.312 ----- -0.545 RESID 596 (N): -0.421 -0.280 ----- -1.466 -5.122 0.803 RESID 597 (Y): 7.014 0.028 ----- -1.901 -3.472 0.601 RESID 598 (E): -2.440 0.196 ----- -3.067 -0.677 0.193 RESID 599 (E): 1.125 0.277 ----- -3.742 -2.409 0.318 RESID 600 (V): 3.985 0.213 ----- -3.397 -2.555 0.784 RESID 601 (L): -0.209 0.066 ----- -3.190 -2.641 -0.020 RESID 602 (L): -2.448 -0.362 ----- -3.023 -3.178 -0.328 RESID 603 (S): -2.132 -0.335 ----- -2.497 -3.391 -0.757 RESID 604 (N): 1.180 0.075 ----- -3.105 -3.282 -0.118 RESID 605 (I): -4.903 -0.214 ----- -3.142 -2.693 -0.492 RESID 606 (K): -2.646 ----- ----- ----- ----- -0.361 RESID 607 (P): ----- 0.146 ----- -3.264 -2.602 ----- RESID 608 (I): -1.851 -0.368 ----- -4.146 -4.009 -0.519 RESID 609 (L): 7.454 -0.484 ----- -2.561 -3.978 0.491 DATA CS_STAT_INFO N RMS: 3.677 ppm Count: 51 Average Difference: 1.256 +/- 3.490 ppm DATA CS_STAT_INFO HA RMS: 0.384 ppm Count: 54 Average Difference: 0.099 +/- 0.374 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.103 ppm Count: 50 Average Difference: 2.931 +/- 1.029 ppm DATA CS_STAT_INFO CB RMS: 2.828 ppm Count: 46 Average Difference: 2.434 +/- 1.455 ppm DATA CS_STAT_INFO HN RMS: 0.677 ppm Count: 51 Average Difference: 0.126 +/- 0.672 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 554 (K): N 126.040 126.040 123.202 2.838 RESID 554 (K): H 7.684 7.684 8.448 -0.764 RESID 555 (M): HA 4.538 4.538 4.695 -0.157 RESID 555 (M): CA 51.252 51.252 54.997 -3.745 RESID 555 (M): CB 28.816 28.816 34.435 -5.619 RESID 556 (W): N 124.579 124.579 119.472 5.107 RESID 556 (W): HA 4.552 4.552 4.923 -0.371 RESID 556 (W): CA 54.260 54.260 57.100 -2.840 RESID 556 (W): CB 29.299 29.299 32.885 -3.586 RESID 556 (W): H 7.686 7.686 8.546 -0.860 RESID 557 (K): N 120.748 120.748 120.126 0.622 RESID 557 (K): HA 4.717 4.717 4.955 -0.238 RESID 557 (K): CA 50.494 50.494 54.317 -3.823 RESID 557 (K): H 8.983 8.983 8.653 0.330 RESID 558 (P): HA 3.757 3.757 4.230 -0.473 RESID 558 (P): CA 60.972 60.972 63.279 -2.307 RESID 558 (P): CB 28.581 28.581 31.853 -3.272 RESID 559 (G): N 114.722 114.722 112.674 2.048 RESID 559 (G): CA 41.873 41.873 44.692 -2.819 RESID 559 (G): H 9.372 9.372 8.275 1.097 RESID 560 (D): N 121.253 121.253 121.038 0.215 RESID 560 (D): HA 4.522 4.522 4.858 -0.336 RESID 560 (D): CA 53.191 53.191 53.926 -0.735 RESID 560 (D): CB 39.229 39.229 43.539 -4.310 RESID 560 (D): H 7.875 7.875 7.609 0.266 RESID 561 (E): N 121.105 121.105 123.832 -2.727 RESID 561 (E): HA 4.822 4.822 4.254 0.568 RESID 561 (E): CA 53.057 53.057 57.105 -4.048 RESID 561 (E): CB 28.765 28.765 28.535 0.230 RESID 561 (E): H 8.543 8.543 8.630 -0.087 RESID 562 (C): N 115.944 115.944 122.231 -6.287 RESID 562 (C): HA 4.854 4.854 4.716 0.138 RESID 562 (C): CA 53.649 53.649 58.145 -4.496 RESID 562 (C): CB 29.783 29.783 32.573 -2.790 RESID 562 (C): H 8.627 8.627 8.691 -0.064 RESID 563 (F): N 116.503 116.503 120.332 -3.829 RESID 563 (F): HA 5.049 5.049 5.055 -0.006 RESID 563 (F): CA 55.141 55.141 57.034 -1.893 RESID 563 (F): CB 39.077 39.077 41.781 -2.704 RESID 563 (F): H 8.936 8.936 9.111 -0.175 RESID 564 (A): N 122.486 122.486 127.924 -5.438 RESID 564 (A): HA 5.404 5.404 5.059 0.345 RESID 564 (A): CA 47.387 47.387 50.167 -2.780 RESID 564 (A): CB 21.089 21.089 21.785 -0.696 RESID 564 (A): H 9.195 9.195 9.540 -0.345 RESID 565 (L): N 123.611 123.611 127.220 -3.609 RESID 565 (L): HA 3.364 3.364 4.379 -1.015 RESID 565 (L): CA 52.469 52.469 54.967 -2.498 RESID 565 (L): CB 41.189 41.189 42.027 -0.838 RESID 565 (L): H 7.362 7.362 8.796 -1.434 RESID 566 (Y): N 131.717 131.717 127.291 4.426 RESID 566 (Y): HA 4.809 4.809 4.715 0.094 RESID 566 (Y): CA 52.496 52.496 56.783 -4.287 RESID 566 (Y): CB 34.849 34.849 42.536 -7.687 RESID 566 (Y): H 9.326 9.326 9.086 0.240 RESID 567 (W): N 128.045 128.045 120.947 7.098 RESID 567 (W): HA 3.935 3.935 4.652 -0.717 RESID 567 (W): CA 55.777 55.777 57.647 -1.870 RESID 567 (W): CB 25.421 25.421 29.907 -4.486 RESID 567 (W): H 8.312 8.312 6.950 1.361 RESID 568 (E): N 116.959 116.959 118.416 -1.457 RESID 568 (E): HA 2.739 2.739 2.524 0.215 RESID 568 (E): CA 57.063 57.063 57.891 -0.828 RESID 568 (E): CB 26.947 26.947 28.736 -1.789 RESID 568 (E): H 3.785 3.785 7.374 -3.589 RESID 569 (D): N 111.935 111.935 116.059 -4.124 RESID 569 (D): HA 4.392 4.392 4.508 -0.116 RESID 569 (D): CA 49.150 49.150 53.241 -4.091 RESID 569 (D): CB 38.739 38.739 40.273 -1.534 RESID 569 (D): H 6.511 6.511 7.584 -1.073 RESID 570 (N): N 116.485 116.485 117.661 -1.176 RESID 570 (N): HA 3.902 3.902 4.447 -0.545 RESID 570 (N): CA 52.221 52.221 54.182 -1.961 RESID 570 (N): CB 35.296 35.296 37.933 -2.637 RESID 570 (N): H 8.091 8.091 8.189 -0.098 RESID 571 (K): N 116.593 116.593 119.072 -2.479 RESID 571 (K): HA 4.362 4.362 4.512 -0.150 RESID 571 (K): CA 51.825 51.825 54.404 -2.579 RESID 571 (K): CB 32.236 32.236 35.135 -2.899 RESID 571 (K): H 7.514 7.514 7.862 -0.348 RESID 572 (F): N 118.347 118.347 119.160 -0.813 RESID 572 (F): HA 4.865 4.865 4.945 -0.080 RESID 572 (F): CA 55.573 55.573 58.719 -3.146 RESID 572 (F): CB 38.524 38.524 39.335 -0.811 RESID 572 (F): H 8.267 8.267 8.438 -0.171 RESID 573 (Y): N 117.867 117.867 123.406 -5.539 RESID 573 (Y): HA 4.949 4.949 5.118 -0.169 RESID 573 (Y): CA 54.084 54.084 57.140 -3.056 RESID 573 (Y): CB 41.199 41.199 42.142 -0.943 RESID 573 (Y): H 8.726 8.726 9.653 -0.927 RESID 574 (R): N 122.076 122.076 122.789 -0.713 RESID 574 (R): HA 4.175 4.175 4.089 0.086 RESID 574 (R): CA 54.620 54.620 57.572 -2.952 RESID 574 (R): CB 27.772 27.772 30.387 -2.615 RESID 574 (R): H 9.110 9.110 9.205 -0.095 RESID 575 (A): N 127.941 127.941 126.749 1.192 RESID 575 (A): HA 5.014 5.014 4.870 0.144 RESID 575 (A): CA 48.488 48.488 51.100 -2.612 RESID 575 (A): CB 20.693 20.693 22.681 -1.988 RESID 575 (A): H 9.307 9.307 8.944 0.363 RESID 576 (E): N 118.347 118.347 124.912 -6.565 RESID 576 (E): HA 4.973 4.973 4.401 0.572 RESID 576 (E): CA 51.193 51.193 55.183 -3.990 RESID 576 (E): CB 30.980 30.980 30.801 0.179 RESID 576 (E): H 8.267 8.267 8.635 -0.368 RESID 577 (V): N 124.034 124.034 127.027 -2.993 RESID 577 (V): HA 3.402 3.402 3.536 -0.134 RESID 577 (V): CA 62.184 62.184 64.222 -2.038 RESID 577 (V): CB 28.796 28.796 30.777 -1.981 RESID 577 (V): H 8.840 8.840 8.602 0.238 RESID 578 (E): N 131.333 131.333 130.756 0.577 RESID 578 (E): HA 4.476 4.476 4.163 0.313 RESID 578 (E): CA 54.201 54.201 56.783 -2.582 RESID 578 (E): CB 27.969 27.969 31.047 -3.078 RESID 578 (E): H 9.368 9.368 8.814 0.554 RESID 579 (A): N 117.488 117.488 121.461 -3.973 RESID 579 (A): HA 4.314 4.314 4.426 -0.112 RESID 579 (A): CA 49.142 49.142 52.100 -2.958 RESID 579 (A): CB 19.563 19.563 20.390 -0.827 RESID 579 (A): H 7.681 7.681 7.729 -0.048 RESID 580 (L): N 122.399 122.399 124.834 -2.435 RESID 580 (L): HA 4.540 4.540 4.516 0.024 RESID 580 (L): CA 50.734 50.734 53.669 -2.935 RESID 580 (L): CB 39.607 39.607 43.105 -3.498 RESID 580 (L): H 8.860 8.860 8.353 0.507 RESID 581 (H): N 123.783 123.783 123.857 -0.074 RESID 581 (H): H 7.867 7.867 8.320 -0.453 RESID 582 (S): N 109.799 109.799 116.500 -6.701 RESID 582 (S): H 7.731 7.731 8.590 -0.859 RESID 583 (S): HA 4.191 4.191 4.530 -0.339 RESID 583 (S): CA 57.135 57.135 57.913 -0.777 RESID 583 (S): CB 61.202 61.202 64.063 -2.861 RESID 584 (G): N 108.532 108.532 112.512 -3.980 RESID 584 (G): CA 43.284 43.284 45.659 -2.375 RESID 584 (G): H 8.017 8.017 8.170 -0.153 RESID 585 (M): N 113.817 113.817 117.402 -3.585 RESID 585 (M): HA 4.637 4.637 4.790 -0.153 RESID 585 (M): CA 53.230 53.230 56.134 -2.904 RESID 585 (M): CB 31.595 31.595 34.415 -2.820 RESID 585 (M): H 8.057 8.057 8.523 -0.466 RESID 586 (T): N 107.993 107.993 111.469 -3.476 RESID 586 (T): HA 3.936 3.936 5.151 -1.215 RESID 586 (T): CA 55.762 55.762 60.352 -4.590 RESID 586 (T): CB 70.532 70.532 72.210 -1.678 RESID 586 (T): H 7.014 7.014 7.643 -0.629 RESID 587 (A): N 122.076 122.076 121.737 0.339 RESID 587 (A): HA 4.796 4.796 4.682 0.114 RESID 587 (A): CA 47.732 47.732 51.153 -3.421 RESID 587 (A): CB 19.913 19.913 22.344 -2.431 RESID 587 (A): H 9.110 9.110 8.728 0.382 RESID 588 (V): N 120.263 120.263 123.899 -3.636 RESID 588 (V): HA 4.674 4.674 4.795 -0.121 RESID 588 (V): CA 59.314 59.314 61.803 -2.489 RESID 588 (V): CB 29.945 29.945 32.493 -2.548 RESID 588 (V): H 8.656 8.656 8.460 0.196 RESID 589 (V): N 120.768 120.768 122.458 -1.690 RESID 589 (V): HA 4.873 4.873 4.516 0.357 RESID 589 (V): CA 54.971 54.971 59.084 -4.113 RESID 589 (V): CB 31.584 31.584 34.410 -2.826 RESID 589 (V): H 9.082 9.082 8.592 0.490 RESID 590 (K): N 121.105 121.105 124.897 -3.792 RESID 590 (K): HA 4.425 4.425 4.851 -0.426 RESID 590 (K): CA 50.850 50.850 54.178 -3.328 RESID 590 (K): CB 32.552 32.552 34.468 -1.917 RESID 590 (K): H 8.534 8.534 8.502 0.032 RESID 591 (F): N 126.314 126.314 127.010 -0.696 RESID 591 (F): HA 4.325 4.325 4.619 -0.294 RESID 591 (F): CA 57.189 57.189 59.154 -1.965 RESID 591 (F): CB 35.700 35.700 38.235 -2.535 RESID 591 (F): H 8.511 8.511 8.595 -0.084 RESID 592 (I): N 124.308 124.308 124.548 -0.240 RESID 592 (I): HA 3.475 3.475 3.782 -0.307 RESID 592 (I): CA 61.510 61.510 64.978 -3.467 RESID 592 (I): CB 35.178 35.178 37.822 -2.644 RESID 592 (I): H 7.677 7.677 7.916 -0.239 RESID 593 (D): N 119.217 119.217 117.335 1.882 RESID 593 (D): H 9.043 9.043 8.645 0.398 RESID 594 (Y): HA 4.683 4.683 4.750 -0.067 RESID 595 (G): N 106.446 106.446 108.046 -1.600 RESID 595 (G): CA 43.136 43.136 45.406 -2.270 RESID 595 (G): H 8.036 8.036 8.728 -0.692 RESID 596 (N): N 114.398 114.398 117.825 -3.427 RESID 596 (N): HA 4.672 4.672 5.210 -0.538 RESID 596 (N): CA 50.263 50.263 51.943 -1.680 RESID 596 (N): CB 35.429 35.429 40.540 -5.111 RESID 596 (N): H 8.520 8.520 8.124 0.396 RESID 597 (Y): N 120.716 120.716 114.261 6.455 RESID 597 (Y): HA 5.584 5.584 5.814 -0.230 RESID 597 (Y): CA 53.901 53.901 55.612 -1.711 RESID 597 (Y): CB 37.432 37.432 41.183 -3.751 RESID 597 (Y): H 8.650 8.650 8.302 0.348 RESID 598 (E): N 118.075 118.075 118.790 -0.715 RESID 598 (E): HA 4.868 4.868 4.624 0.244 RESID 598 (E): CA 51.210 51.210 54.793 -3.583 RESID 598 (E): CB 32.241 32.241 32.810 -0.569 RESID 598 (E): H 8.822 8.822 8.786 0.036 RESID 599 (E): N 122.692 122.692 122.200 0.492 RESID 599 (E): HA 5.015 5.015 5.045 -0.030 RESID 599 (E): CA 52.847 52.847 55.486 -2.639 RESID 599 (E): CB 27.852 27.852 30.129 -2.277 RESID 599 (E): H 8.892 8.892 8.637 0.255 RESID 600 (V): N 125.296 125.296 124.507 0.789 RESID 600 (V): HA 4.585 4.585 4.381 0.204 RESID 600 (V): CA 56.932 56.932 60.287 -3.355 RESID 600 (V): CB 33.645 33.645 36.184 -2.539 RESID 600 (V): H 9.280 9.280 8.952 0.328 RESID 601 (L): N 123.816 123.816 124.841 -1.025 RESID 601 (L): HA 4.349 4.349 4.531 -0.182 RESID 601 (L): CA 52.625 52.625 55.560 -2.935 RESID 601 (L): CB 39.834 39.834 42.327 -2.493 RESID 601 (L): H 8.628 8.628 8.702 -0.074 RESID 602 (L): N 123.131 123.131 126.282 -3.151 RESID 602 (L): HA 3.729 3.729 4.161 -0.432 RESID 602 (L): CA 55.206 55.206 58.403 -3.197 RESID 602 (L): CB 38.582 38.582 41.714 -3.132 RESID 602 (L): H 8.183 8.183 8.263 -0.080 RESID 603 (S): N 109.799 109.799 111.100 -1.301 RESID 603 (S): HA 4.228 4.228 4.555 -0.327 RESID 603 (S): CA 57.025 57.025 59.094 -2.069 RESID 603 (S): CB 59.696 59.696 62.874 -3.178 RESID 603 (S): H 7.731 7.731 8.449 -0.718 RESID 604 (N): N 120.726 120.726 120.101 0.625 RESID 604 (N): HA 5.134 5.134 5.204 -0.070 RESID 604 (N): CA 49.901 49.901 53.163 -3.262 RESID 604 (N): CB 36.854 36.854 40.675 -3.821 RESID 604 (N): H 7.952 7.952 8.145 -0.193 RESID 605 (I): N 115.439 115.439 121.403 -5.964 RESID 605 (I): HA 5.011 5.011 5.178 -0.167 RESID 605 (I): CA 57.761 57.761 60.777 -3.016 RESID 605 (I): CB 37.464 37.464 39.692 -2.228 RESID 605 (I): H 7.162 7.162 7.578 -0.416 RESID 606 (K): N 122.864 122.864 127.294 -4.430 RESID 606 (K): H 9.245 9.245 9.353 -0.108 RESID 607 (P): HA 4.870 4.870 4.801 0.069 RESID 607 (P): CA 59.942 59.942 63.024 -3.082 RESID 607 (P): CB 29.980 29.980 32.409 -2.429 RESID 608 (I): N 118.715 118.715 120.564 -1.849 RESID 608 (I): HA 3.910 3.910 4.306 -0.396 RESID 608 (I): CA 58.905 58.905 63.102 -4.197 RESID 608 (I): CB 34.964 34.964 38.982 -4.018 RESID 608 (I): H 8.363 8.363 8.760 -0.397 RESID 609 (L): N 124.451 124.451 120.525 3.926 RESID 609 (L): HA 4.251 4.251 4.675 -0.424 RESID 609 (L): CA 52.007 52.007 55.131 -3.124 RESID 609 (L): CB 39.827 39.827 43.788 -3.961 RESID 609 (L): H 8.034 8.034 7.622 0.412 N HA C CA CB H RESID 555 (M): ----- -0.157 ----- -3.745 -5.619 ----- RESID 556 (W): 5.107 -0.371 ----- -2.840 -3.586 -0.860 RESID 557 (K): 0.622 -0.238 ----- -3.823 ----- 0.330 RESID 558 (P): ----- -0.473 ----- -2.307 -3.272 ----- RESID 559 (G): 2.048 ----- ----- -2.819 ----- 1.097 RESID 560 (D): 0.215 -0.336 ----- -0.735 -4.310 0.266 RESID 561 (E): -2.727 0.568 ----- -4.048 0.230 -0.087 RESID 562 (C): -6.287 0.138 ----- -4.496 -2.790 -0.064 RESID 563 (F): -3.829 -0.006 ----- -1.893 -2.704 -0.175 RESID 564 (A): -5.438 0.345 ----- -2.780 -0.696 -0.345 RESID 565 (L): -3.609 -1.015 ----- -2.498 -0.838 -1.434 RESID 566 (Y): 4.426 0.094 ----- -4.287 -7.687 0.240 RESID 567 (W): 7.098 -0.717 ----- -1.870 -4.486 1.361 RESID 568 (E): -1.457 0.215 ----- -0.828 -1.789 -3.589 RESID 569 (D): -4.124 -0.116 ----- -4.091 -1.534 -1.073 RESID 570 (N): -1.176 -0.545 ----- -1.961 -2.637 -0.098 RESID 571 (K): -2.479 -0.150 ----- -2.579 -2.899 -0.348 RESID 572 (F): -0.813 -0.080 ----- -3.146 -0.811 -0.171 RESID 573 (Y): -5.539 -0.169 ----- -3.056 -0.943 -0.927 RESID 574 (R): -0.713 0.086 ----- -2.952 -2.615 -0.095 RESID 575 (A): 1.192 0.144 ----- -2.612 -1.988 0.363 RESID 576 (E): -6.565 0.572 ----- -3.990 0.179 -0.368 RESID 577 (V): -2.993 -0.134 ----- -2.038 -1.981 0.238 RESID 578 (E): 0.577 0.313 ----- -2.582 -3.078 0.554 RESID 579 (A): -3.973 -0.112 ----- -2.958 -0.827 -0.048 RESID 580 (L): -2.435 0.024 ----- -2.935 -3.498 0.507 RESID 581 (H): -0.074 ----- ----- ----- ----- -0.453 RESID 582 (S): -6.701 ----- ----- ----- ----- -0.859 RESID 583 (S): ----- -0.339 ----- -0.777 -2.861 ----- RESID 584 (G): -3.980 ----- ----- -2.375 ----- -0.153 RESID 585 (M): -3.585 -0.153 ----- -2.904 -2.820 -0.466 RESID 586 (T): -3.476 -1.215 ----- -4.590 -1.678 -0.629 RESID 587 (A): 0.339 0.114 ----- -3.421 -2.431 0.382 RESID 588 (V): -3.636 -0.121 ----- -2.489 -2.548 0.196 RESID 589 (V): -1.690 0.357 ----- -4.113 -2.826 0.490 RESID 590 (K): -3.792 -0.426 ----- -3.328 -1.917 0.032 RESID 591 (F): -0.696 -0.294 ----- -1.965 -2.535 -0.084 RESID 592 (I): -0.240 -0.307 ----- -3.467 -2.644 -0.239 RESID 593 (D): 1.882 ----- ----- ----- ----- 0.398 RESID 594 (Y): ----- -0.067 ----- ----- ----- ----- RESID 595 (G): -1.600 ----- ----- -2.270 ----- -0.692 RESID 596 (N): -3.427 -0.538 ----- -1.680 -5.111 0.396 RESID 597 (Y): 6.455 -0.230 ----- -1.711 -3.751 0.348 RESID 598 (E): -0.715 0.244 ----- -3.583 -0.569 0.036 RESID 599 (E): 0.492 -0.030 ----- -2.639 -2.277 0.255 RESID 600 (V): 0.789 0.204 ----- -3.355 -2.539 0.328 RESID 601 (L): -1.025 -0.182 ----- -2.935 -2.493 -0.074 RESID 602 (L): -3.151 -0.432 ----- -3.197 -3.132 -0.080 RESID 603 (S): -1.301 -0.327 ----- -2.069 -3.178 -0.718 RESID 604 (N): 0.625 -0.070 ----- -3.262 -3.821 -0.193 RESID 605 (I): -5.964 -0.167 ----- -3.016 -2.228 -0.416 RESID 606 (K): -4.430 ----- ----- ----- ----- -0.108 RESID 607 (P): ----- 0.069 ----- -3.082 -2.429 ----- RESID 608 (I): -1.849 -0.396 ----- -4.197 -4.018 -0.397 RESID 609 (L): 3.926 -0.424 ----- -3.124 -3.961 0.412 DATA CS_STAT_INFO N RMS: 3.463 ppm Count: 51 Average Difference: 1.311 +/- 3.238 ppm DATA CS_STAT_INFO HA RMS: 0.374 ppm Count: 54 Average Difference: 0.110 +/- 0.360 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.008 ppm Count: 50 Average Difference: 2.868 +/- 0.917 ppm DATA CS_STAT_INFO CB RMS: 3.025 ppm Count: 46 Average Difference: 2.651 +/- 1.473 ppm DATA CS_STAT_INFO HN RMS: 0.728 ppm Count: 51 Average Difference: 0.152 +/- 0.719 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 554 (K): N 126.040 126.040 123.878 2.162 RESID 554 (K): H 7.684 7.684 8.837 -1.153 RESID 555 (M): HA 4.538 4.538 4.456 0.082 RESID 555 (M): CA 51.252 51.252 54.431 -3.179 RESID 555 (M): CB 28.816 28.816 34.249 -5.433 RESID 556 (W): N 124.579 124.579 121.905 2.674 RESID 556 (W): HA 4.552 4.552 4.687 -0.135 RESID 556 (W): CA 54.260 54.260 56.961 -2.701 RESID 556 (W): CB 29.299 29.299 30.098 -0.799 RESID 556 (W): H 7.686 7.686 8.192 -0.506 RESID 557 (K): N 120.748 120.748 122.802 -2.054 RESID 557 (K): HA 4.717 4.717 4.638 0.079 RESID 557 (K): CA 50.494 50.494 54.027 -3.533 RESID 557 (K): H 8.983 8.983 8.568 0.415 RESID 558 (P): HA 3.757 3.757 4.239 -0.482 RESID 558 (P): CA 60.972 60.972 63.264 -2.292 RESID 558 (P): CB 28.581 28.581 31.984 -3.403 RESID 559 (G): N 114.722 114.722 111.291 3.431 RESID 559 (G): CA 41.873 41.873 45.148 -3.275 RESID 559 (G): H 9.372 9.372 8.101 1.271 RESID 560 (D): N 121.253 121.253 120.920 0.333 RESID 560 (D): HA 4.522 4.522 4.806 -0.284 RESID 560 (D): CA 53.191 53.191 53.434 -0.242 RESID 560 (D): CB 39.229 39.229 43.795 -4.566 RESID 560 (D): H 7.875 7.875 7.597 0.278 RESID 561 (E): N 121.105 121.105 122.846 -1.741 RESID 561 (E): HA 4.822 4.822 4.520 0.302 RESID 561 (E): CA 53.057 53.057 56.905 -3.848 RESID 561 (E): CB 28.765 28.765 29.287 -0.522 RESID 561 (E): H 8.543 8.543 8.515 0.028 RESID 562 (C): N 115.944 115.944 121.224 -5.280 RESID 562 (C): HA 4.854 4.854 5.158 -0.304 RESID 562 (C): CA 53.649 53.649 57.550 -3.901 RESID 562 (C): CB 29.783 29.783 32.320 -2.537 RESID 562 (C): H 8.627 8.627 8.874 -0.247 RESID 563 (F): N 116.503 116.503 120.380 -3.877 RESID 563 (F): HA 5.049 5.049 5.057 -0.008 RESID 563 (F): CA 55.141 55.141 56.628 -1.487 RESID 563 (F): CB 39.077 39.077 41.325 -2.248 RESID 563 (F): H 8.936 8.936 9.298 -0.362 RESID 564 (A): N 122.486 122.486 128.537 -6.051 RESID 564 (A): HA 5.404 5.404 5.349 0.055 RESID 564 (A): CA 47.387 47.387 49.943 -2.556 RESID 564 (A): CB 21.089 21.089 21.598 -0.509 RESID 564 (A): H 9.195 9.195 9.477 -0.282 RESID 565 (L): N 123.611 123.611 126.194 -2.583 RESID 565 (L): HA 3.364 3.364 4.504 -1.140 RESID 565 (L): CA 52.469 52.469 55.076 -2.607 RESID 565 (L): CB 41.189 41.189 42.857 -1.668 RESID 565 (L): H 7.362 7.362 9.011 -1.649 RESID 566 (Y): N 131.717 131.717 127.539 4.178 RESID 566 (Y): HA 4.809 4.809 4.757 0.052 RESID 566 (Y): CA 52.496 52.496 56.714 -4.218 RESID 566 (Y): CB 34.849 34.849 42.044 -7.195 RESID 566 (Y): H 9.326 9.326 8.880 0.446 RESID 567 (W): N 128.045 128.045 120.711 7.334 RESID 567 (W): HA 3.935 3.935 4.692 -0.757 RESID 567 (W): CA 55.777 55.777 58.579 -2.802 RESID 567 (W): CB 25.421 25.421 29.282 -3.861 RESID 567 (W): H 8.312 8.312 7.608 0.704 RESID 568 (E): N 116.959 116.959 122.272 -5.313 RESID 568 (E): HA 2.739 2.739 3.204 -0.465 RESID 568 (E): CA 57.063 57.063 58.252 -1.189 RESID 568 (E): CB 26.947 26.947 28.337 -1.390 RESID 568 (E): H 3.785 3.785 5.928 -2.143 RESID 569 (D): N 111.935 111.935 115.292 -3.357 RESID 569 (D): HA 4.392 4.392 4.434 -0.042 RESID 569 (D): CA 49.150 49.150 53.444 -4.294 RESID 569 (D): CB 38.739 38.739 39.979 -1.240 RESID 569 (D): H 6.511 6.511 7.680 -1.169 RESID 570 (N): N 116.485 116.485 118.013 -1.528 RESID 570 (N): HA 3.902 3.902 4.325 -0.423 RESID 570 (N): CA 52.221 52.221 54.423 -2.202 RESID 570 (N): CB 35.296 35.296 37.751 -2.455 RESID 570 (N): H 8.091 8.091 8.190 -0.099 RESID 571 (K): N 116.593 116.593 118.621 -2.028 RESID 571 (K): HA 4.362 4.362 4.421 -0.059 RESID 571 (K): CA 51.825 51.825 54.461 -2.635 RESID 571 (K): CB 32.236 32.236 34.833 -2.597 RESID 571 (K): H 7.514 7.514 8.333 -0.819 RESID 572 (F): N 118.347 118.347 119.582 -1.235 RESID 572 (F): HA 4.865 4.865 5.009 -0.144 RESID 572 (F): CA 55.573 55.573 57.166 -1.593 RESID 572 (F): CB 38.524 38.524 39.982 -1.458 RESID 572 (F): H 8.267 8.267 8.411 -0.144 RESID 573 (Y): N 117.867 117.867 122.290 -4.423 RESID 573 (Y): HA 4.949 4.949 5.158 -0.209 RESID 573 (Y): CA 54.084 54.084 56.794 -2.710 RESID 573 (Y): CB 41.199 41.199 42.219 -1.020 RESID 573 (Y): H 8.726 8.726 9.507 -0.781 RESID 574 (R): N 122.076 122.076 121.008 1.068 RESID 574 (R): HA 4.175 4.175 4.185 -0.010 RESID 574 (R): CA 54.620 54.620 57.020 -2.400 RESID 574 (R): CB 27.772 27.772 30.313 -2.541 RESID 574 (R): H 9.110 9.110 9.081 0.029 RESID 575 (A): N 127.941 127.941 125.435 2.506 RESID 575 (A): HA 5.014 5.014 4.879 0.135 RESID 575 (A): CA 48.488 48.488 51.030 -2.542 RESID 575 (A): CB 20.693 20.693 22.773 -2.079 RESID 575 (A): H 9.307 9.307 8.962 0.345 RESID 576 (E): N 118.347 118.347 123.404 -5.057 RESID 576 (E): HA 4.973 4.973 4.307 0.666 RESID 576 (E): CA 51.193 51.193 54.727 -3.534 RESID 576 (E): CB 30.980 30.980 30.505 0.475 RESID 576 (E): H 8.267 8.267 8.589 -0.322 RESID 577 (V): N 124.034 124.034 126.903 -2.869 RESID 577 (V): HA 3.402 3.402 3.549 -0.147 RESID 577 (V): CA 62.184 62.184 64.054 -1.870 RESID 577 (V): CB 28.796 28.796 30.807 -2.011 RESID 577 (V): H 8.840 8.840 8.259 0.581 RESID 578 (E): N 131.333 131.333 130.879 0.454 RESID 578 (E): HA 4.476 4.476 4.297 0.179 RESID 578 (E): CA 54.201 54.201 56.269 -2.068 RESID 578 (E): CB 27.969 27.969 31.424 -3.455 RESID 578 (E): H 9.368 9.368 8.768 0.600 RESID 579 (A): N 117.488 117.488 121.586 -4.098 RESID 579 (A): HA 4.314 4.314 4.451 -0.137 RESID 579 (A): CA 49.142 49.142 52.177 -3.035 RESID 579 (A): CB 19.563 19.563 20.344 -0.781 RESID 579 (A): H 7.681 7.681 7.707 -0.026 RESID 580 (L): N 122.399 122.399 123.578 -1.179 RESID 580 (L): HA 4.540 4.540 4.602 -0.062 RESID 580 (L): CA 50.734 50.734 54.394 -3.660 RESID 580 (L): CB 39.607 39.607 40.053 -0.446 RESID 580 (L): H 8.860 8.860 8.589 0.271 RESID 581 (H): N 123.783 123.783 115.917 7.866 RESID 581 (H): H 7.867 7.867 7.827 0.040 RESID 582 (S): N 109.799 109.799 119.808 -10.009 RESID 582 (S): H 7.731 7.731 8.110 -0.379 RESID 583 (S): HA 4.191 4.191 4.089 0.102 RESID 583 (S): CA 57.135 57.135 59.825 -2.691 RESID 583 (S): CB 61.202 61.202 61.852 -0.650 RESID 584 (G): N 108.532 108.532 107.858 0.674 RESID 584 (G): CA 43.284 43.284 46.038 -2.753 RESID 584 (G): H 8.017 8.017 8.259 -0.242 RESID 585 (M): N 113.817 113.817 114.064 -0.247 RESID 585 (M): HA 4.637 4.637 4.952 -0.315 RESID 585 (M): CA 53.230 53.230 56.611 -3.381 RESID 585 (M): CB 31.595 31.595 34.815 -3.220 RESID 585 (M): H 8.057 8.057 7.996 0.061 RESID 586 (T): N 107.993 107.993 113.595 -5.602 RESID 586 (T): HA 3.936 3.936 5.020 -1.084 RESID 586 (T): CA 55.762 55.762 59.638 -3.876 RESID 586 (T): CB 70.532 70.532 71.991 -1.459 RESID 586 (T): H 7.014 7.014 7.991 -0.977 RESID 587 (A): N 122.076 122.076 121.092 0.984 RESID 587 (A): HA 4.796 4.796 4.631 0.165 RESID 587 (A): CA 47.732 47.732 51.145 -3.413 RESID 587 (A): CB 19.913 19.913 22.182 -2.269 RESID 587 (A): H 9.110 9.110 8.613 0.497 RESID 588 (V): N 120.263 120.263 124.310 -4.047 RESID 588 (V): HA 4.674 4.674 4.821 -0.147 RESID 588 (V): CA 59.314 59.314 62.462 -3.148 RESID 588 (V): CB 29.945 29.945 32.417 -2.472 RESID 588 (V): H 8.656 8.656 8.479 0.177 RESID 589 (V): N 120.768 120.768 122.023 -1.255 RESID 589 (V): HA 4.873 4.873 4.668 0.205 RESID 589 (V): CA 54.971 54.971 59.088 -4.117 RESID 589 (V): CB 31.584 31.584 34.736 -3.151 RESID 589 (V): H 9.082 9.082 9.015 0.067 RESID 590 (K): N 121.105 121.105 125.716 -4.611 RESID 590 (K): HA 4.425 4.425 4.879 -0.454 RESID 590 (K): CA 50.850 50.850 54.437 -3.587 RESID 590 (K): CB 32.552 32.552 33.575 -1.023 RESID 590 (K): H 8.534 8.534 8.544 -0.010 RESID 591 (F): N 126.314 126.314 127.293 -0.979 RESID 591 (F): HA 4.325 4.325 4.695 -0.370 RESID 591 (F): CA 57.189 57.189 59.469 -2.280 RESID 591 (F): CB 35.700 35.700 38.934 -3.234 RESID 591 (F): H 8.511 8.511 8.569 -0.058 RESID 592 (I): N 124.308 124.308 124.521 -0.213 RESID 592 (I): HA 3.475 3.475 3.998 -0.523 RESID 592 (I): CA 61.510 61.510 63.586 -2.076 RESID 592 (I): CB 35.178 35.178 38.021 -2.843 RESID 592 (I): H 7.677 7.677 8.124 -0.447 RESID 593 (D): N 119.217 119.217 118.214 1.003 RESID 593 (D): H 9.043 9.043 8.465 0.578 RESID 594 (Y): HA 4.683 4.683 4.675 0.008 RESID 595 (G): N 106.446 106.446 109.882 -3.436 RESID 595 (G): CA 43.136 43.136 45.553 -2.417 RESID 595 (G): H 8.036 8.036 8.831 -0.795 RESID 596 (N): N 114.398 114.398 115.807 -1.409 RESID 596 (N): HA 4.672 4.672 5.058 -0.386 RESID 596 (N): CA 50.263 50.263 52.148 -1.885 RESID 596 (N): CB 35.429 35.429 39.800 -4.371 RESID 596 (N): H 8.520 8.520 7.744 0.776 RESID 597 (Y): N 120.716 120.716 114.088 6.628 RESID 597 (Y): HA 5.584 5.584 5.736 -0.152 RESID 597 (Y): CA 53.901 53.901 55.873 -1.972 RESID 597 (Y): CB 37.432 37.432 41.314 -3.882 RESID 597 (Y): H 8.650 8.650 8.275 0.375 RESID 598 (E): N 118.075 118.075 117.898 0.177 RESID 598 (E): HA 4.868 4.868 4.642 0.226 RESID 598 (E): CA 51.210 51.210 55.049 -3.839 RESID 598 (E): CB 32.241 32.241 32.719 -0.478 RESID 598 (E): H 8.822 8.822 8.805 0.017 RESID 599 (E): N 122.692 122.692 121.527 1.165 RESID 599 (E): HA 5.015 5.015 5.459 -0.444 RESID 599 (E): CA 52.847 52.847 54.775 -1.928 RESID 599 (E): CB 27.852 27.852 31.480 -3.628 RESID 599 (E): H 8.892 8.892 8.654 0.238 RESID 600 (V): N 125.296 125.296 122.852 2.444 RESID 600 (V): HA 4.585 4.585 4.371 0.214 RESID 600 (V): CA 56.932 56.932 60.661 -3.729 RESID 600 (V): CB 33.645 33.645 36.076 -2.431 RESID 600 (V): H 9.280 9.280 8.684 0.596 RESID 601 (L): N 123.816 123.816 123.579 0.237 RESID 601 (L): HA 4.349 4.349 4.434 -0.085 RESID 601 (L): CA 52.625 52.625 56.090 -3.465 RESID 601 (L): CB 39.834 39.834 42.207 -2.373 RESID 601 (L): H 8.628 8.628 8.566 0.062 RESID 602 (L): N 123.131 123.131 126.304 -3.173 RESID 602 (L): HA 3.729 3.729 4.107 -0.378 RESID 602 (L): CA 55.206 55.206 58.345 -3.139 RESID 602 (L): CB 38.582 38.582 41.910 -3.328 RESID 602 (L): H 8.183 8.183 8.153 0.030 RESID 603 (S): N 109.799 109.799 111.429 -1.630 RESID 603 (S): HA 4.228 4.228 4.490 -0.262 RESID 603 (S): CA 57.025 57.025 59.763 -2.738 RESID 603 (S): CB 59.696 59.696 63.043 -3.347 RESID 603 (S): H 7.731 7.731 8.499 -0.768 RESID 604 (N): N 120.726 120.726 119.709 1.017 RESID 604 (N): HA 5.134 5.134 5.203 -0.069 RESID 604 (N): CA 49.901 49.901 52.906 -3.005 RESID 604 (N): CB 36.854 36.854 39.706 -2.852 RESID 604 (N): H 7.952 7.952 8.026 -0.074 RESID 605 (I): N 115.439 115.439 120.601 -5.162 RESID 605 (I): HA 5.011 5.011 4.936 0.075 RESID 605 (I): CA 57.761 57.761 60.845 -3.084 RESID 605 (I): CB 37.464 37.464 39.864 -2.400 RESID 605 (I): H 7.162 7.162 7.446 -0.283 RESID 606 (K): N 122.864 122.864 127.760 -4.896 RESID 606 (K): H 9.245 9.245 9.367 -0.122 RESID 607 (P): HA 4.870 4.870 4.883 -0.013 RESID 607 (P): CA 59.942 59.942 63.074 -3.132 RESID 607 (P): CB 29.980 29.980 32.877 -2.897 RESID 608 (I): N 118.715 118.715 120.236 -1.521 RESID 608 (I): HA 3.910 3.910 4.316 -0.406 RESID 608 (I): CA 58.905 58.905 62.952 -4.047 RESID 608 (I): CB 34.964 34.964 39.289 -4.325 RESID 608 (I): H 8.363 8.363 8.697 -0.334 RESID 609 (L): N 124.451 124.451 120.401 4.050 RESID 609 (L): HA 4.251 4.251 4.642 -0.391 RESID 609 (L): CA 52.007 52.007 54.781 -2.774 RESID 609 (L): CB 39.827 39.827 43.576 -3.749 RESID 609 (L): H 8.034 8.034 7.621 0.413 N HA C CA CB H RESID 555 (M): ----- 0.082 ----- -3.179 -5.433 ----- RESID 556 (W): 2.674 -0.135 ----- -2.701 -0.799 -0.506 RESID 557 (K): -2.054 0.079 ----- -3.533 ----- 0.415 RESID 558 (P): ----- -0.482 ----- -2.292 -3.403 ----- RESID 559 (G): 3.431 ----- ----- -3.275 ----- 1.271 RESID 560 (D): 0.333 -0.284 ----- -0.242 -4.566 0.278 RESID 561 (E): -1.741 0.302 ----- -3.848 -0.522 0.028 RESID 562 (C): -5.280 -0.304 ----- -3.901 -2.537 -0.247 RESID 563 (F): -3.877 -0.008 ----- -1.487 -2.248 -0.362 RESID 564 (A): -6.051 0.055 ----- -2.556 -0.509 -0.282 RESID 565 (L): -2.583 -1.140 ----- -2.607 -1.668 -1.649 RESID 566 (Y): 4.178 0.052 ----- -4.218 -7.195 0.446 RESID 567 (W): 7.334 -0.757 ----- -2.802 -3.861 0.704 RESID 568 (E): -5.313 -0.465 ----- -1.189 -1.390 -2.143 RESID 569 (D): -3.357 -0.042 ----- -4.294 -1.240 -1.169 RESID 570 (N): -1.528 -0.423 ----- -2.202 -2.455 -0.099 RESID 571 (K): -2.028 -0.059 ----- -2.635 -2.597 -0.819 RESID 572 (F): -1.235 -0.144 ----- -1.593 -1.458 -0.144 RESID 573 (Y): -4.423 -0.209 ----- -2.710 -1.020 -0.781 RESID 574 (R): 1.068 -0.010 ----- -2.400 -2.541 0.029 RESID 575 (A): 2.506 0.135 ----- -2.542 -2.079 0.345 RESID 576 (E): -5.057 0.666 ----- -3.534 0.475 -0.322 RESID 577 (V): -2.869 -0.147 ----- -1.870 -2.011 0.581 RESID 578 (E): 0.454 0.179 ----- -2.068 -3.455 0.600 RESID 579 (A): -4.098 -0.137 ----- -3.035 -0.781 -0.026 RESID 580 (L): -1.179 -0.062 ----- -3.660 -0.446 0.271 RESID 581 (H): 7.866 ----- ----- ----- ----- 0.040 RESID 582 (S): -10.009 ----- ----- ----- ----- -0.379 RESID 583 (S): ----- 0.102 ----- -2.691 -0.650 ----- RESID 584 (G): 0.674 ----- ----- -2.753 ----- -0.242 RESID 585 (M): -0.247 -0.315 ----- -3.381 -3.220 0.061 RESID 586 (T): -5.602 -1.084 ----- -3.876 -1.459 -0.977 RESID 587 (A): 0.984 0.165 ----- -3.413 -2.269 0.497 RESID 588 (V): -4.047 -0.147 ----- -3.148 -2.472 0.177 RESID 589 (V): -1.255 0.205 ----- -4.117 -3.151 0.067 RESID 590 (K): -4.611 -0.454 ----- -3.587 -1.023 -0.010 RESID 591 (F): -0.979 -0.370 ----- -2.280 -3.234 -0.058 RESID 592 (I): -0.213 -0.523 ----- -2.076 -2.843 -0.447 RESID 593 (D): 1.003 ----- ----- ----- ----- 0.578 RESID 594 (Y): ----- 0.008 ----- ----- ----- ----- RESID 595 (G): -3.436 ----- ----- -2.417 ----- -0.795 RESID 596 (N): -1.409 -0.386 ----- -1.885 -4.371 0.776 RESID 597 (Y): 6.628 -0.152 ----- -1.972 -3.882 0.375 RESID 598 (E): 0.177 0.226 ----- -3.839 -0.478 0.017 RESID 599 (E): 1.165 -0.444 ----- -1.928 -3.628 0.238 RESID 600 (V): 2.444 0.214 ----- -3.729 -2.431 0.596 RESID 601 (L): 0.237 -0.085 ----- -3.465 -2.373 0.062 RESID 602 (L): -3.173 -0.378 ----- -3.139 -3.328 0.030 RESID 603 (S): -1.630 -0.262 ----- -2.738 -3.347 -0.768 RESID 604 (N): 1.017 -0.069 ----- -3.005 -2.852 -0.074 RESID 605 (I): -5.162 0.075 ----- -3.084 -2.400 -0.283 RESID 606 (K): -4.896 ----- ----- ----- ----- -0.122 RESID 607 (P): ----- -0.013 ----- -3.132 -2.897 ----- RESID 608 (I): -1.521 -0.406 ----- -4.047 -4.325 -0.334 RESID 609 (L): 4.050 -0.391 ----- -2.774 -3.749 0.413 DATA CS_STAT_INFO N RMS: 3.703 ppm Count: 51 Average Difference: 0.990 +/- 3.604 ppm DATA CS_STAT_INFO HA RMS: 0.373 ppm Count: 54 Average Difference: 0.112 +/- 0.359 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.978 ppm Count: 50 Average Difference: 2.857 +/- 0.848 ppm DATA CS_STAT_INFO CB RMS: 2.879 ppm Count: 46 Average Difference: 2.481 +/- 1.478 ppm DATA CS_STAT_INFO HN RMS: 0.629 ppm Count: 51 Average Difference: 0.104 +/- 0.626 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 554 (K): N 126.040 126.040 122.157 3.883 RESID 554 (K): H 7.684 7.684 8.414 -0.730 RESID 555 (M): HA 4.538 4.538 4.215 0.323 RESID 555 (M): CA 51.252 51.252 56.803 -5.551 RESID 555 (M): CB 28.816 28.816 33.179 -4.364 RESID 556 (W): N 124.579 124.579 118.597 5.982 RESID 556 (W): HA 4.552 4.552 4.689 -0.137 RESID 556 (W): CA 54.260 54.260 56.493 -2.233 RESID 556 (W): CB 29.299 29.299 31.340 -2.041 RESID 556 (W): H 7.686 7.686 8.116 -0.430 RESID 557 (K): N 120.748 120.748 120.939 -0.191 RESID 557 (K): HA 4.717 4.717 4.906 -0.189 RESID 557 (K): CA 50.494 50.494 53.595 -3.101 RESID 557 (K): H 8.983 8.983 8.409 0.574 RESID 558 (P): HA 3.757 3.757 4.258 -0.501 RESID 558 (P): CA 60.972 60.972 63.353 -2.381 RESID 558 (P): CB 28.581 28.581 32.066 -3.485 RESID 559 (G): N 114.722 114.722 109.083 5.639 RESID 559 (G): CA 41.873 41.873 45.078 -3.205 RESID 559 (G): H 9.372 9.372 8.312 1.060 RESID 560 (D): N 121.253 121.253 121.003 0.250 RESID 560 (D): HA 4.522 4.522 4.875 -0.353 RESID 560 (D): CA 53.191 53.191 52.927 0.264 RESID 560 (D): CB 39.229 39.229 42.789 -3.560 RESID 560 (D): H 7.875 7.875 7.639 0.236 RESID 561 (E): N 121.105 121.105 124.303 -3.198 RESID 561 (E): HA 4.822 4.822 4.399 0.423 RESID 561 (E): CA 53.057 53.057 56.846 -3.789 RESID 561 (E): CB 28.765 28.765 27.826 0.939 RESID 561 (E): H 8.543 8.543 8.685 -0.142 RESID 562 (C): N 115.944 115.944 122.447 -6.503 RESID 562 (C): HA 4.854 4.854 4.611 0.243 RESID 562 (C): CA 53.649 53.649 58.138 -4.489 RESID 562 (C): CB 29.783 29.783 32.130 -2.348 RESID 562 (C): H 8.627 8.627 8.861 -0.234 RESID 563 (F): N 116.503 116.503 119.464 -2.961 RESID 563 (F): HA 5.049 5.049 4.970 0.079 RESID 563 (F): CA 55.141 55.141 57.324 -2.183 RESID 563 (F): CB 39.077 39.077 42.228 -3.151 RESID 563 (F): H 8.936 8.936 9.247 -0.311 RESID 564 (A): N 122.486 122.486 126.851 -4.365 RESID 564 (A): HA 5.404 5.404 4.884 0.520 RESID 564 (A): CA 47.387 47.387 50.219 -2.832 RESID 564 (A): CB 21.089 21.089 21.347 -0.258 RESID 564 (A): H 9.195 9.195 9.452 -0.257 RESID 565 (L): N 123.611 123.611 128.121 -4.510 RESID 565 (L): HA 3.364 3.364 4.107 -0.743 RESID 565 (L): CA 52.469 52.469 55.003 -2.534 RESID 565 (L): CB 41.189 41.189 41.124 0.065 RESID 565 (L): H 7.362 7.362 8.249 -0.887 RESID 566 (Y): N 131.717 131.717 128.075 3.642 RESID 566 (Y): HA 4.809 4.809 4.469 0.340 RESID 566 (Y): CA 52.496 52.496 58.199 -5.703 RESID 566 (Y): CB 34.849 34.849 41.395 -6.546 RESID 566 (Y): H 9.326 9.326 9.097 0.229 RESID 567 (W): N 128.045 128.045 121.050 6.995 RESID 567 (W): HA 3.935 3.935 4.666 -0.731 RESID 567 (W): CA 55.777 55.777 57.916 -2.139 RESID 567 (W): CB 25.421 25.421 28.756 -3.335 RESID 567 (W): H 8.312 8.312 7.263 1.049 RESID 568 (E): N 116.959 116.959 121.069 -4.110 RESID 568 (E): HA 2.739 2.739 3.521 -0.782 RESID 568 (E): CA 57.063 57.063 58.295 -1.232 RESID 568 (E): CB 26.947 26.947 28.589 -1.642 RESID 568 (E): H 3.785 3.785 6.927 -3.142 RESID 569 (D): N 111.935 111.935 115.872 -3.937 RESID 569 (D): HA 4.392 4.392 4.510 -0.118 RESID 569 (D): CA 49.150 49.150 53.165 -4.015 RESID 569 (D): CB 38.739 38.739 40.009 -1.270 RESID 569 (D): H 6.511 6.511 7.814 -1.303 RESID 570 (N): N 116.485 116.485 117.890 -1.405 RESID 570 (N): HA 3.902 3.902 4.435 -0.533 RESID 570 (N): CA 52.221 52.221 54.462 -2.241 RESID 570 (N): CB 35.296 35.296 37.891 -2.595 RESID 570 (N): H 8.091 8.091 8.203 -0.112 RESID 571 (K): N 116.593 116.593 118.930 -2.337 RESID 571 (K): HA 4.362 4.362 4.510 -0.148 RESID 571 (K): CA 51.825 51.825 54.096 -2.271 RESID 571 (K): CB 32.236 32.236 34.636 -2.400 RESID 571 (K): H 7.514 7.514 7.690 -0.176 RESID 572 (F): N 118.347 118.347 121.268 -2.921 RESID 572 (F): HA 4.865 4.865 5.011 -0.146 RESID 572 (F): CA 55.573 55.573 58.322 -2.749 RESID 572 (F): CB 38.524 38.524 39.422 -0.898 RESID 572 (F): H 8.267 8.267 8.671 -0.404 RESID 573 (Y): N 117.867 117.867 120.874 -3.007 RESID 573 (Y): HA 4.949 4.949 5.028 -0.079 RESID 573 (Y): CA 54.084 54.084 56.589 -2.505 RESID 573 (Y): CB 41.199 41.199 42.422 -1.223 RESID 573 (Y): H 8.726 8.726 9.012 -0.286 RESID 574 (R): N 122.076 122.076 122.416 -0.340 RESID 574 (R): HA 4.175 4.175 4.183 -0.008 RESID 574 (R): CA 54.620 54.620 57.508 -2.888 RESID 574 (R): CB 27.772 27.772 30.852 -3.080 RESID 574 (R): H 9.110 9.110 9.175 -0.065 RESID 575 (A): N 127.941 127.941 124.483 3.458 RESID 575 (A): HA 5.014 5.014 4.735 0.279 RESID 575 (A): CA 48.488 48.488 50.416 -1.927 RESID 575 (A): CB 20.693 20.693 22.942 -2.249 RESID 575 (A): H 9.307 9.307 8.799 0.508 RESID 576 (E): N 118.347 118.347 122.525 -4.178 RESID 576 (E): HA 4.973 4.973 4.528 0.445 RESID 576 (E): CA 51.193 51.193 54.723 -3.530 RESID 576 (E): CB 30.980 30.980 30.673 0.307 RESID 576 (E): H 8.267 8.267 8.629 -0.362 RESID 577 (V): N 124.034 124.034 127.108 -3.074 RESID 577 (V): HA 3.402 3.402 3.502 -0.100 RESID 577 (V): CA 62.184 62.184 65.094 -2.910 RESID 577 (V): CB 28.796 28.796 31.252 -2.456 RESID 577 (V): H 8.840 8.840 8.541 0.299 RESID 578 (E): N 131.333 131.333 129.450 1.883 RESID 578 (E): HA 4.476 4.476 4.376 0.100 RESID 578 (E): CA 54.201 54.201 55.936 -1.735 RESID 578 (E): CB 27.969 27.969 31.960 -3.991 RESID 578 (E): H 9.368 9.368 8.855 0.513 RESID 579 (A): N 117.488 117.488 122.820 -5.332 RESID 579 (A): HA 4.314 4.314 4.640 -0.326 RESID 579 (A): CA 49.142 49.142 52.494 -3.352 RESID 579 (A): CB 19.563 19.563 20.231 -0.668 RESID 579 (A): H 7.681 7.681 8.157 -0.476 RESID 580 (L): N 122.399 122.399 124.845 -2.446 RESID 580 (L): HA 4.540 4.540 4.741 -0.201 RESID 580 (L): CA 50.734 50.734 54.146 -3.412 RESID 580 (L): CB 39.607 39.607 43.536 -3.929 RESID 580 (L): H 8.860 8.860 8.194 0.666 RESID 581 (H): N 123.783 123.783 123.579 0.204 RESID 581 (H): H 7.867 7.867 8.795 -0.928 RESID 582 (S): N 109.799 109.799 121.057 -11.258 RESID 582 (S): H 7.731 7.731 8.526 -0.795 RESID 583 (S): HA 4.191 4.191 4.403 -0.212 RESID 583 (S): CA 57.135 57.135 59.391 -2.256 RESID 583 (S): CB 61.202 61.202 63.710 -2.508 RESID 584 (G): N 108.532 108.532 108.930 -0.398 RESID 584 (G): CA 43.284 43.284 44.785 -1.501 RESID 584 (G): H 8.017 8.017 7.643 0.374 RESID 585 (M): N 113.817 113.817 116.978 -3.161 RESID 585 (M): HA 4.637 4.637 4.461 0.176 RESID 585 (M): CA 53.230 53.230 57.966 -4.736 RESID 585 (M): CB 31.595 31.595 32.587 -0.992 RESID 585 (M): H 8.057 8.057 8.358 -0.301 RESID 586 (T): N 107.993 107.993 110.620 -2.627 RESID 586 (T): HA 3.936 3.936 4.935 -0.999 RESID 586 (T): CA 55.762 55.762 60.260 -4.498 RESID 586 (T): CB 70.532 70.532 71.457 -0.925 RESID 586 (T): H 7.014 7.014 7.647 -0.633 RESID 587 (A): N 122.076 122.076 121.610 0.466 RESID 587 (A): HA 4.796 4.796 4.660 0.136 RESID 587 (A): CA 47.732 47.732 50.757 -3.025 RESID 587 (A): CB 19.913 19.913 22.424 -2.510 RESID 587 (A): H 9.110 9.110 8.592 0.518 RESID 588 (V): N 120.263 120.263 123.104 -2.841 RESID 588 (V): HA 4.674 4.674 4.631 0.043 RESID 588 (V): CA 59.314 59.314 61.314 -2.000 RESID 588 (V): CB 29.945 29.945 32.398 -2.453 RESID 588 (V): H 8.656 8.656 8.270 0.386 RESID 589 (V): N 120.768 120.768 122.398 -1.630 RESID 589 (V): HA 4.873 4.873 4.588 0.285 RESID 589 (V): CA 54.971 54.971 59.800 -4.829 RESID 589 (V): CB 31.584 31.584 35.199 -3.615 RESID 589 (V): H 9.082 9.082 8.651 0.431 RESID 590 (K): N 121.105 121.105 125.957 -4.852 RESID 590 (K): HA 4.425 4.425 5.013 -0.588 RESID 590 (K): CA 50.850 50.850 54.090 -3.240 RESID 590 (K): CB 32.552 32.552 33.472 -0.920 RESID 590 (K): H 8.534 8.534 8.691 -0.157 RESID 591 (F): N 126.314 126.314 126.251 0.063 RESID 591 (F): HA 4.325 4.325 4.533 -0.208 RESID 591 (F): CA 57.189 57.189 59.816 -2.627 RESID 591 (F): CB 35.700 35.700 38.641 -2.941 RESID 591 (F): H 8.511 8.511 8.735 -0.224 RESID 592 (I): N 124.308 124.308 123.793 0.515 RESID 592 (I): HA 3.475 3.475 3.958 -0.483 RESID 592 (I): CA 61.510 61.510 63.522 -2.012 RESID 592 (I): CB 35.178 35.178 37.508 -2.329 RESID 592 (I): H 7.677 7.677 8.082 -0.405 RESID 593 (D): N 119.217 119.217 119.579 -0.362 RESID 593 (D): H 9.043 9.043 8.800 0.243 RESID 594 (Y): HA 4.683 4.683 4.583 0.100 RESID 595 (G): N 106.446 106.446 105.455 0.991 RESID 595 (G): CA 43.136 43.136 45.091 -1.955 RESID 595 (G): H 8.036 8.036 8.286 -0.250 RESID 596 (N): N 114.398 114.398 117.375 -2.977 RESID 596 (N): HA 4.672 4.672 5.090 -0.418 RESID 596 (N): CA 50.263 50.263 52.069 -1.806 RESID 596 (N): CB 35.429 35.429 41.805 -6.376 RESID 596 (N): H 8.520 8.520 8.185 0.335 RESID 597 (Y): N 120.716 120.716 115.966 4.750 RESID 597 (Y): HA 5.584 5.584 5.550 0.034 RESID 597 (Y): CA 53.901 53.901 55.802 -1.901 RESID 597 (Y): CB 37.432 37.432 40.139 -2.707 RESID 597 (Y): H 8.650 8.650 8.043 0.607 RESID 598 (E): N 118.075 118.075 120.799 -2.724 RESID 598 (E): HA 4.868 4.868 4.761 0.107 RESID 598 (E): CA 51.210 51.210 54.634 -3.424 RESID 598 (E): CB 32.241 32.241 33.056 -0.815 RESID 598 (E): H 8.822 8.822 8.979 -0.157 RESID 599 (E): N 122.692 122.692 122.162 0.530 RESID 599 (E): HA 5.015 5.015 5.165 -0.150 RESID 599 (E): CA 52.847 52.847 55.497 -2.650 RESID 599 (E): CB 27.852 27.852 30.602 -2.750 RESID 599 (E): H 8.892 8.892 8.707 0.185 RESID 600 (V): N 125.296 125.296 123.198 2.098 RESID 600 (V): HA 4.585 4.585 4.375 0.210 RESID 600 (V): CA 56.932 56.932 60.438 -3.506 RESID 600 (V): CB 33.645 33.645 36.215 -2.570 RESID 600 (V): H 9.280 9.280 8.847 0.433 RESID 601 (L): N 123.816 123.816 125.032 -1.216 RESID 601 (L): HA 4.349 4.349 4.417 -0.068 RESID 601 (L): CA 52.625 52.625 55.572 -2.947 RESID 601 (L): CB 39.834 39.834 42.175 -2.341 RESID 601 (L): H 8.628 8.628 8.889 -0.261 RESID 602 (L): N 123.131 123.131 126.810 -3.679 RESID 602 (L): HA 3.729 3.729 4.116 -0.387 RESID 602 (L): CA 55.206 55.206 58.559 -3.353 RESID 602 (L): CB 38.582 38.582 41.932 -3.350 RESID 602 (L): H 8.183 8.183 8.285 -0.102 RESID 603 (S): N 109.799 109.799 110.734 -0.935 RESID 603 (S): HA 4.228 4.228 4.610 -0.382 RESID 603 (S): CA 57.025 57.025 59.831 -2.806 RESID 603 (S): CB 59.696 59.696 62.262 -2.566 RESID 603 (S): H 7.731 7.731 8.522 -0.791 RESID 604 (N): N 120.726 120.726 119.120 1.606 RESID 604 (N): HA 5.134 5.134 5.060 0.074 RESID 604 (N): CA 49.901 49.901 53.503 -3.602 RESID 604 (N): CB 36.854 36.854 41.135 -4.281 RESID 604 (N): H 7.952 7.952 8.080 -0.128 RESID 605 (I): N 115.439 115.439 122.152 -6.713 RESID 605 (I): HA 5.011 5.011 4.498 0.513 RESID 605 (I): CA 57.761 57.761 62.854 -5.093 RESID 605 (I): CB 37.464 37.464 38.439 -0.975 RESID 605 (I): H 7.162 7.162 7.919 -0.757 RESID 606 (K): N 122.864 122.864 127.399 -4.535 RESID 606 (K): H 9.245 9.245 9.321 -0.076 RESID 607 (P): HA 4.870 4.870 4.780 0.090 RESID 607 (P): CA 59.942 59.942 63.577 -3.635 RESID 607 (P): CB 29.980 29.980 32.464 -2.484 RESID 608 (I): N 118.715 118.715 121.001 -2.286 RESID 608 (I): HA 3.910 3.910 4.280 -0.370 RESID 608 (I): CA 58.905 58.905 62.699 -3.794 RESID 608 (I): CB 34.964 34.964 39.071 -4.107 RESID 608 (I): H 8.363 8.363 8.855 -0.492 RESID 609 (L): N 124.451 124.451 119.623 4.828 RESID 609 (L): HA 4.251 4.251 4.549 -0.298 RESID 609 (L): CA 52.007 52.007 54.380 -2.373 RESID 609 (L): CB 39.827 39.827 44.351 -4.524 RESID 609 (L): H 8.034 8.034 7.599 0.435 N HA C CA CB H RESID 555 (M): ----- 0.323 ----- -5.551 -4.364 ----- RESID 556 (W): 5.982 -0.137 ----- -2.233 -2.041 -0.430 RESID 557 (K): -0.191 -0.189 ----- -3.101 ----- 0.574 RESID 558 (P): ----- -0.501 ----- -2.381 -3.485 ----- RESID 559 (G): 5.639 ----- ----- -3.205 ----- 1.060 RESID 560 (D): 0.250 -0.353 ----- 0.264 -3.560 0.236 RESID 561 (E): -3.198 0.423 ----- -3.789 0.939 -0.142 RESID 562 (C): -6.503 0.243 ----- -4.489 -2.348 -0.234 RESID 563 (F): -2.961 0.079 ----- -2.183 -3.151 -0.311 RESID 564 (A): -4.365 0.520 ----- -2.832 -0.258 -0.257 RESID 565 (L): -4.510 -0.743 ----- -2.534 0.065 -0.887 RESID 566 (Y): 3.642 0.340 ----- -5.703 -6.546 0.229 RESID 567 (W): 6.995 -0.731 ----- -2.139 -3.335 1.049 RESID 568 (E): -4.110 -0.782 ----- -1.232 -1.642 -3.142 RESID 569 (D): -3.937 -0.118 ----- -4.015 -1.270 -1.303 RESID 570 (N): -1.405 -0.533 ----- -2.241 -2.595 -0.112 RESID 571 (K): -2.337 -0.148 ----- -2.271 -2.400 -0.176 RESID 572 (F): -2.921 -0.146 ----- -2.749 -0.898 -0.404 RESID 573 (Y): -3.007 -0.079 ----- -2.505 -1.223 -0.286 RESID 574 (R): -0.340 -0.008 ----- -2.888 -3.080 -0.065 RESID 575 (A): 3.458 0.279 ----- -1.927 -2.249 0.508 RESID 576 (E): -4.178 0.445 ----- -3.530 0.307 -0.362 RESID 577 (V): -3.074 -0.100 ----- -2.910 -2.456 0.299 RESID 578 (E): 1.883 0.100 ----- -1.735 -3.991 0.513 RESID 579 (A): -5.332 -0.326 ----- -3.352 -0.668 -0.476 RESID 580 (L): -2.446 -0.201 ----- -3.412 -3.929 0.666 RESID 581 (H): 0.204 ----- ----- ----- ----- -0.928 RESID 582 (S): -11.258 ----- ----- ----- ----- -0.795 RESID 583 (S): ----- -0.212 ----- -2.256 -2.508 ----- RESID 584 (G): -0.398 ----- ----- -1.501 ----- 0.374 RESID 585 (M): -3.161 0.176 ----- -4.736 -0.992 -0.301 RESID 586 (T): -2.627 -0.999 ----- -4.498 -0.925 -0.633 RESID 587 (A): 0.466 0.136 ----- -3.025 -2.510 0.518 RESID 588 (V): -2.841 0.043 ----- -2.000 -2.453 0.386 RESID 589 (V): -1.630 0.285 ----- -4.829 -3.615 0.431 RESID 590 (K): -4.852 -0.588 ----- -3.240 -0.920 -0.157 RESID 591 (F): 0.063 -0.208 ----- -2.627 -2.941 -0.224 RESID 592 (I): 0.515 -0.483 ----- -2.012 -2.329 -0.405 RESID 593 (D): -0.362 ----- ----- ----- ----- 0.243 RESID 594 (Y): ----- 0.100 ----- ----- ----- ----- RESID 595 (G): 0.991 ----- ----- -1.955 ----- -0.250 RESID 596 (N): -2.977 -0.418 ----- -1.806 -6.376 0.335 RESID 597 (Y): 4.750 0.034 ----- -1.901 -2.707 0.607 RESID 598 (E): -2.724 0.107 ----- -3.424 -0.815 -0.157 RESID 599 (E): 0.530 -0.150 ----- -2.650 -2.750 0.185 RESID 600 (V): 2.098 0.210 ----- -3.506 -2.570 0.433 RESID 601 (L): -1.216 -0.068 ----- -2.947 -2.341 -0.261 RESID 602 (L): -3.679 -0.387 ----- -3.353 -3.350 -0.102 RESID 603 (S): -0.935 -0.382 ----- -2.806 -2.566 -0.791 RESID 604 (N): 1.606 0.074 ----- -3.602 -4.281 -0.128 RESID 605 (I): -6.713 0.513 ----- -5.093 -0.975 -0.757 RESID 606 (K): -4.535 ----- ----- ----- ----- -0.076 RESID 607 (P): ----- 0.090 ----- -3.635 -2.484 ----- RESID 608 (I): -2.286 -0.370 ----- -3.794 -4.107 -0.492 RESID 609 (L): 4.828 -0.298 ----- -2.373 -4.524 0.435 DATA CS_STAT_INFO N RMS: 3.746 ppm Count: 51 Average Difference: 1.161 +/- 3.597 ppm DATA CS_STAT_INFO HA RMS: 0.374 ppm Count: 54 Average Difference: 0.090 +/- 0.366 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.170 ppm Count: 50 Average Difference: 2.964 +/- 1.134 ppm DATA CS_STAT_INFO CB RMS: 2.902 ppm Count: 46 Average Difference: 2.461 +/- 1.554 ppm DATA CS_STAT_INFO HN RMS: 0.675 ppm Count: 51 Average Difference: 0.131 +/- 0.669 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 554 (K): N 126.040 126.040 121.412 4.628 RESID 554 (K): H 7.684 7.684 8.213 -0.529 RESID 555 (M): HA 4.538 4.538 4.668 -0.130 RESID 555 (M): CA 51.252 51.252 53.850 -2.598 RESID 555 (M): CB 28.816 28.816 32.535 -3.719 RESID 556 (W): N 124.579 124.579 122.129 2.450 RESID 556 (W): HA 4.552 4.552 4.541 0.011 RESID 556 (W): CA 54.260 54.260 57.750 -3.490 RESID 556 (W): CB 29.299 29.299 30.593 -1.294 RESID 556 (W): H 7.686 7.686 7.646 0.040 RESID 557 (K): N 120.748 120.748 121.408 -0.660 RESID 557 (K): HA 4.717 4.717 4.910 -0.193 RESID 557 (K): CA 50.494 50.494 53.589 -3.095 RESID 557 (K): H 8.983 8.983 8.493 0.490 RESID 558 (P): HA 3.757 3.757 4.278 -0.521 RESID 558 (P): CA 60.972 60.972 62.758 -1.786 RESID 558 (P): CB 28.581 28.581 32.032 -3.451 RESID 559 (G): N 114.722 114.722 108.304 6.418 RESID 559 (G): CA 41.873 41.873 45.245 -3.373 RESID 559 (G): H 9.372 9.372 8.115 1.257 RESID 560 (D): N 121.253 121.253 119.916 1.337 RESID 560 (D): HA 4.522 4.522 4.827 -0.305 RESID 560 (D): CA 53.191 53.191 52.498 0.693 RESID 560 (D): CB 39.229 39.229 43.679 -4.450 RESID 560 (D): H 7.875 7.875 7.715 0.160 RESID 561 (E): N 121.105 121.105 118.582 2.523 RESID 561 (E): HA 4.822 4.822 4.529 0.293 RESID 561 (E): CA 53.057 53.057 55.359 -2.302 RESID 561 (E): CB 28.765 28.765 31.197 -2.432 RESID 561 (E): H 8.543 8.543 8.509 0.034 RESID 562 (C): N 115.944 115.944 119.948 -4.004 RESID 562 (C): HA 4.854 4.854 4.661 0.193 RESID 562 (C): CA 53.649 53.649 57.206 -3.558 RESID 562 (C): CB 29.783 29.783 32.360 -2.577 RESID 562 (C): H 8.627 8.627 8.500 0.127 RESID 563 (F): N 116.503 116.503 119.590 -3.087 RESID 563 (F): HA 5.049 5.049 4.831 0.218 RESID 563 (F): CA 55.141 55.141 57.012 -1.871 RESID 563 (F): CB 39.077 39.077 40.982 -1.905 RESID 563 (F): H 8.936 8.936 8.925 0.011 RESID 564 (A): N 122.486 122.486 127.596 -5.110 RESID 564 (A): HA 5.404 5.404 5.097 0.307 RESID 564 (A): CA 47.387 47.387 50.005 -2.618 RESID 564 (A): CB 21.089 21.089 21.365 -0.276 RESID 564 (A): H 9.195 9.195 9.297 -0.102 RESID 565 (L): N 123.611 123.611 128.720 -5.109 RESID 565 (L): HA 3.364 3.364 4.239 -0.875 RESID 565 (L): CA 52.469 52.469 54.991 -2.522 RESID 565 (L): CB 41.189 41.189 41.222 -0.033 RESID 565 (L): H 7.362 7.362 8.706 -1.344 RESID 566 (Y): N 131.717 131.717 127.423 4.294 RESID 566 (Y): HA 4.809 4.809 4.621 0.188 RESID 566 (Y): CA 52.496 52.496 57.926 -5.430 RESID 566 (Y): CB 34.849 34.849 41.581 -6.732 RESID 566 (Y): H 9.326 9.326 8.905 0.421 RESID 567 (W): N 128.045 128.045 121.192 6.853 RESID 567 (W): HA 3.935 3.935 4.612 -0.677 RESID 567 (W): CA 55.777 55.777 57.921 -2.144 RESID 567 (W): CB 25.421 25.421 29.088 -3.667 RESID 567 (W): H 8.312 8.312 7.126 1.186 RESID 568 (E): N 116.959 116.959 121.125 -4.166 RESID 568 (E): HA 2.739 2.739 3.562 -0.823 RESID 568 (E): CA 57.063 57.063 58.220 -1.157 RESID 568 (E): CB 26.947 26.947 28.468 -1.521 RESID 568 (E): H 3.785 3.785 6.109 -2.324 RESID 569 (D): N 111.935 111.935 114.126 -2.191 RESID 569 (D): HA 4.392 4.392 4.551 -0.159 RESID 569 (D): CA 49.150 49.150 53.070 -3.920 RESID 569 (D): CB 38.739 38.739 41.117 -2.378 RESID 569 (D): H 6.511 6.511 8.085 -1.574 RESID 570 (N): N 116.485 116.485 117.084 -0.599 RESID 570 (N): HA 3.902 3.902 4.463 -0.561 RESID 570 (N): CA 52.221 52.221 54.166 -1.945 RESID 570 (N): CB 35.296 35.296 37.611 -2.315 RESID 570 (N): H 8.091 8.091 8.231 -0.140 RESID 571 (K): N 116.593 116.593 118.393 -1.800 RESID 571 (K): HA 4.362 4.362 4.311 0.051 RESID 571 (K): CA 51.825 51.825 54.294 -2.469 RESID 571 (K): CB 32.236 32.236 33.876 -1.639 RESID 571 (K): H 7.514 7.514 7.702 -0.188 RESID 572 (F): N 118.347 118.347 121.783 -3.436 RESID 572 (F): HA 4.865 4.865 4.694 0.171 RESID 572 (F): CA 55.573 55.573 58.080 -2.507 RESID 572 (F): CB 38.524 38.524 39.166 -0.642 RESID 572 (F): H 8.267 8.267 8.410 -0.143 RESID 573 (Y): N 117.867 117.867 121.888 -4.021 RESID 573 (Y): HA 4.949 4.949 5.096 -0.147 RESID 573 (Y): CA 54.084 54.084 56.035 -1.951 RESID 573 (Y): CB 41.199 41.199 42.178 -0.979 RESID 573 (Y): H 8.726 8.726 9.043 -0.317 RESID 574 (R): N 122.076 122.076 122.541 -0.465 RESID 574 (R): HA 4.175 4.175 4.193 -0.018 RESID 574 (R): CA 54.620 54.620 56.895 -2.275 RESID 574 (R): CB 27.772 27.772 29.862 -2.090 RESID 574 (R): H 9.110 9.110 9.210 -0.100 RESID 575 (A): N 127.941 127.941 125.738 2.203 RESID 575 (A): HA 5.014 5.014 4.951 0.063 RESID 575 (A): CA 48.488 48.488 51.208 -2.720 RESID 575 (A): CB 20.693 20.693 22.512 -1.819 RESID 575 (A): H 9.307 9.307 8.879 0.428 RESID 576 (E): N 118.347 118.347 124.853 -6.506 RESID 576 (E): HA 4.973 4.973 4.428 0.545 RESID 576 (E): CA 51.193 51.193 55.189 -3.996 RESID 576 (E): CB 30.980 30.980 30.572 0.408 RESID 576 (E): H 8.267 8.267 8.508 -0.241 RESID 577 (V): N 124.034 124.034 126.197 -2.163 RESID 577 (V): HA 3.402 3.402 3.590 -0.188 RESID 577 (V): CA 62.184 62.184 64.337 -2.153 RESID 577 (V): CB 28.796 28.796 31.151 -2.355 RESID 577 (V): H 8.840 8.840 8.135 0.705 RESID 578 (E): N 131.333 131.333 130.625 0.708 RESID 578 (E): HA 4.476 4.476 4.347 0.129 RESID 578 (E): CA 54.201 54.201 56.258 -2.057 RESID 578 (E): CB 27.969 27.969 31.720 -3.751 RESID 578 (E): H 9.368 9.368 8.887 0.481 RESID 579 (A): N 117.488 117.488 122.125 -4.637 RESID 579 (A): HA 4.314 4.314 4.493 -0.179 RESID 579 (A): CA 49.142 49.142 52.226 -3.084 RESID 579 (A): CB 19.563 19.563 20.331 -0.768 RESID 579 (A): H 7.681 7.681 7.714 -0.033 RESID 580 (L): N 122.399 122.399 123.449 -1.050 RESID 580 (L): HA 4.540 4.540 4.736 -0.196 RESID 580 (L): CA 50.734 50.734 54.132 -3.398 RESID 580 (L): CB 39.607 39.607 43.983 -4.376 RESID 580 (L): H 8.860 8.860 8.276 0.584 RESID 581 (H): N 123.783 123.783 121.477 2.306 RESID 581 (H): H 7.867 7.867 9.004 -1.137 RESID 582 (S): N 109.799 109.799 120.421 -10.622 RESID 582 (S): H 7.731 7.731 9.026 -1.295 RESID 583 (S): HA 4.191 4.191 4.559 -0.368 RESID 583 (S): CA 57.135 57.135 58.591 -1.456 RESID 583 (S): CB 61.202 61.202 63.186 -1.984 RESID 584 (G): N 108.532 108.532 109.720 -1.188 RESID 584 (G): CA 43.284 43.284 45.664 -2.380 RESID 584 (G): H 8.017 8.017 7.551 0.466 RESID 585 (M): N 113.817 113.817 115.844 -2.027 RESID 585 (M): HA 4.637 4.637 4.837 -0.200 RESID 585 (M): CA 53.230 53.230 56.013 -2.783 RESID 585 (M): CB 31.595 31.595 34.839 -3.244 RESID 585 (M): H 8.057 8.057 8.160 -0.103 RESID 586 (T): N 107.993 107.993 112.445 -4.452 RESID 586 (T): HA 3.936 3.936 5.085 -1.149 RESID 586 (T): CA 55.762 55.762 60.662 -4.900 RESID 586 (T): CB 70.532 70.532 71.924 -1.391 RESID 586 (T): H 7.014 7.014 7.566 -0.552 RESID 587 (A): N 122.076 122.076 125.070 -2.994 RESID 587 (A): HA 4.796 4.796 4.852 -0.056 RESID 587 (A): CA 47.732 47.732 50.289 -2.557 RESID 587 (A): CB 19.913 19.913 22.213 -2.300 RESID 587 (A): H 9.110 9.110 9.109 0.001 RESID 588 (V): N 120.263 120.263 123.565 -3.302 RESID 588 (V): HA 4.674 4.674 4.692 -0.018 RESID 588 (V): CA 59.314 59.314 61.512 -2.198 RESID 588 (V): CB 29.945 29.945 32.703 -2.758 RESID 588 (V): H 8.656 8.656 8.181 0.475 RESID 589 (V): N 120.768 120.768 119.765 1.003 RESID 589 (V): HA 4.873 4.873 4.758 0.115 RESID 589 (V): CA 54.971 54.971 59.485 -4.514 RESID 589 (V): CB 31.584 31.584 35.151 -3.567 RESID 589 (V): H 9.082 9.082 8.324 0.758 RESID 590 (K): N 121.105 121.105 125.384 -4.279 RESID 590 (K): HA 4.425 4.425 5.043 -0.618 RESID 590 (K): CA 50.850 50.850 54.522 -3.672 RESID 590 (K): CB 32.552 32.552 34.088 -1.536 RESID 590 (K): H 8.534 8.534 8.600 -0.066 RESID 591 (F): N 126.314 126.314 127.441 -1.127 RESID 591 (F): HA 4.325 4.325 4.537 -0.212 RESID 591 (F): CA 57.189 57.189 59.366 -2.177 RESID 591 (F): CB 35.700 35.700 37.566 -1.866 RESID 591 (F): H 8.511 8.511 8.643 -0.132 RESID 592 (I): N 124.308 124.308 123.827 0.481 RESID 592 (I): HA 3.475 3.475 3.820 -0.345 RESID 592 (I): CA 61.510 61.510 64.412 -2.902 RESID 592 (I): CB 35.178 35.178 37.511 -2.333 RESID 592 (I): H 7.677 7.677 7.945 -0.268 RESID 593 (D): N 119.217 119.217 118.930 0.287 RESID 593 (D): H 9.043 9.043 8.739 0.304 RESID 594 (Y): HA 4.683 4.683 4.618 0.065 RESID 595 (G): N 106.446 106.446 107.343 -0.897 RESID 595 (G): CA 43.136 43.136 45.013 -1.877 RESID 595 (G): H 8.036 8.036 8.568 -0.532 RESID 596 (N): N 114.398 114.398 116.632 -2.234 RESID 596 (N): HA 4.672 4.672 4.994 -0.322 RESID 596 (N): CA 50.263 50.263 52.076 -1.813 RESID 596 (N): CB 35.429 35.429 39.925 -4.496 RESID 596 (N): H 8.520 8.520 8.104 0.416 RESID 597 (Y): N 120.716 120.716 113.444 7.272 RESID 597 (Y): HA 5.584 5.584 5.765 -0.181 RESID 597 (Y): CA 53.901 53.901 56.385 -2.484 RESID 597 (Y): CB 37.432 37.432 41.564 -4.132 RESID 597 (Y): H 8.650 8.650 7.980 0.670 RESID 598 (E): N 118.075 118.075 118.837 -0.762 RESID 598 (E): HA 4.868 4.868 4.688 0.180 RESID 598 (E): CA 51.210 51.210 54.646 -3.436 RESID 598 (E): CB 32.241 32.241 32.944 -0.703 RESID 598 (E): H 8.822 8.822 8.870 -0.048 RESID 599 (E): N 122.692 122.692 121.203 1.489 RESID 599 (E): HA 5.015 5.015 4.625 0.390 RESID 599 (E): CA 52.847 52.847 57.026 -4.179 RESID 599 (E): CB 27.852 27.852 29.535 -1.683 RESID 599 (E): H 8.892 8.892 8.695 0.197 RESID 600 (V): N 125.296 125.296 123.224 2.072 RESID 600 (V): HA 4.585 4.585 4.436 0.149 RESID 600 (V): CA 56.932 56.932 60.623 -3.692 RESID 600 (V): CB 33.645 33.645 35.894 -2.249 RESID 600 (V): H 9.280 9.280 9.019 0.261 RESID 601 (L): N 123.816 123.816 125.387 -1.571 RESID 601 (L): HA 4.349 4.349 4.615 -0.266 RESID 601 (L): CA 52.625 52.625 56.146 -3.521 RESID 601 (L): CB 39.834 39.834 42.511 -2.677 RESID 601 (L): H 8.628 8.628 8.655 -0.027 RESID 602 (L): N 123.131 123.131 125.735 -2.604 RESID 602 (L): HA 3.729 3.729 4.153 -0.424 RESID 602 (L): CA 55.206 55.206 58.668 -3.462 RESID 602 (L): CB 38.582 38.582 41.797 -3.215 RESID 602 (L): H 8.183 8.183 8.125 0.058 RESID 603 (S): N 109.799 109.799 111.633 -1.834 RESID 603 (S): HA 4.228 4.228 4.407 -0.179 RESID 603 (S): CA 57.025 57.025 59.971 -2.946 RESID 603 (S): CB 59.696 59.696 63.005 -3.309 RESID 603 (S): H 7.731 7.731 8.531 -0.800 RESID 604 (N): N 120.726 120.726 118.608 2.118 RESID 604 (N): HA 5.134 5.134 5.143 -0.009 RESID 604 (N): CA 49.901 49.901 53.077 -3.176 RESID 604 (N): CB 36.854 36.854 39.755 -2.901 RESID 604 (N): H 7.952 7.952 7.843 0.109 RESID 605 (I): N 115.439 115.439 121.949 -6.510 RESID 605 (I): HA 5.011 5.011 4.913 0.098 RESID 605 (I): CA 57.761 57.761 60.862 -3.101 RESID 605 (I): CB 37.464 37.464 39.129 -1.665 RESID 605 (I): H 7.162 7.162 7.542 -0.380 RESID 606 (K): N 122.864 122.864 127.930 -5.066 RESID 606 (K): H 9.245 9.245 9.023 0.222 RESID 607 (P): HA 4.870 4.870 4.644 0.226 RESID 607 (P): CA 59.942 59.942 63.264 -3.321 RESID 607 (P): CB 29.980 29.980 32.376 -2.396 RESID 608 (I): N 118.715 118.715 120.056 -1.341 RESID 608 (I): HA 3.910 3.910 4.326 -0.416 RESID 608 (I): CA 58.905 58.905 62.396 -3.491 RESID 608 (I): CB 34.964 34.964 38.901 -3.937 RESID 608 (I): H 8.363 8.363 8.631 -0.268 RESID 609 (L): N 124.451 124.451 121.681 2.770 RESID 609 (L): HA 4.251 4.251 4.576 -0.325 RESID 609 (L): CA 52.007 52.007 54.760 -2.753 RESID 609 (L): CB 39.827 39.827 41.329 -1.502 RESID 609 (L): H 8.034 8.034 7.795 0.239 N HA C CA CB H RESID 555 (M): ----- -0.130 ----- -2.598 -3.719 ----- RESID 556 (W): 2.450 0.011 ----- -3.490 -1.294 0.040 RESID 557 (K): -0.660 -0.193 ----- -3.095 ----- 0.490 RESID 558 (P): ----- -0.521 ----- -1.786 -3.451 ----- RESID 559 (G): 6.418 ----- ----- -3.373 ----- 1.257 RESID 560 (D): 1.337 -0.305 ----- 0.693 -4.450 0.160 RESID 561 (E): 2.523 0.293 ----- -2.302 -2.432 0.034 RESID 562 (C): -4.004 0.193 ----- -3.558 -2.577 0.127 RESID 563 (F): -3.087 0.218 ----- -1.871 -1.905 0.011 RESID 564 (A): -5.110 0.307 ----- -2.618 -0.276 -0.102 RESID 565 (L): -5.109 -0.875 ----- -2.522 -0.033 -1.344 RESID 566 (Y): 4.294 0.188 ----- -5.430 -6.732 0.421 RESID 567 (W): 6.853 -0.677 ----- -2.144 -3.667 1.186 RESID 568 (E): -4.166 -0.823 ----- -1.157 -1.521 -2.324 RESID 569 (D): -2.191 -0.159 ----- -3.920 -2.378 -1.574 RESID 570 (N): -0.599 -0.561 ----- -1.945 -2.315 -0.140 RESID 571 (K): -1.800 0.051 ----- -2.469 -1.639 -0.188 RESID 572 (F): -3.436 0.171 ----- -2.507 -0.642 -0.143 RESID 573 (Y): -4.021 -0.147 ----- -1.951 -0.979 -0.317 RESID 574 (R): -0.465 -0.018 ----- -2.275 -2.090 -0.100 RESID 575 (A): 2.203 0.063 ----- -2.720 -1.819 0.428 RESID 576 (E): -6.506 0.545 ----- -3.996 0.408 -0.241 RESID 577 (V): -2.163 -0.188 ----- -2.153 -2.355 0.705 RESID 578 (E): 0.708 0.129 ----- -2.057 -3.751 0.481 RESID 579 (A): -4.637 -0.179 ----- -3.084 -0.768 -0.033 RESID 580 (L): -1.050 -0.196 ----- -3.398 -4.376 0.584 RESID 581 (H): 2.306 ----- ----- ----- ----- -1.137 RESID 582 (S): -10.622 ----- ----- ----- ----- -1.295 RESID 583 (S): ----- -0.368 ----- -1.456 -1.984 ----- RESID 584 (G): -1.188 ----- ----- -2.380 ----- 0.466 RESID 585 (M): -2.027 -0.200 ----- -2.783 -3.244 -0.103 RESID 586 (T): -4.452 -1.149 ----- -4.900 -1.391 -0.552 RESID 587 (A): -2.994 -0.056 ----- -2.557 -2.300 0.001 RESID 588 (V): -3.302 -0.018 ----- -2.198 -2.758 0.475 RESID 589 (V): 1.003 0.115 ----- -4.514 -3.567 0.758 RESID 590 (K): -4.279 -0.618 ----- -3.672 -1.536 -0.066 RESID 591 (F): -1.127 -0.212 ----- -2.177 -1.866 -0.132 RESID 592 (I): 0.481 -0.345 ----- -2.902 -2.333 -0.268 RESID 593 (D): 0.287 ----- ----- ----- ----- 0.304 RESID 594 (Y): ----- 0.065 ----- ----- ----- ----- RESID 595 (G): -0.897 ----- ----- -1.877 ----- -0.532 RESID 596 (N): -2.234 -0.322 ----- -1.813 -4.496 0.416 RESID 597 (Y): 7.272 -0.181 ----- -2.484 -4.132 0.670 RESID 598 (E): -0.762 0.180 ----- -3.436 -0.703 -0.048 RESID 599 (E): 1.489 0.390 ----- -4.179 -1.683 0.197 RESID 600 (V): 2.072 0.149 ----- -3.692 -2.249 0.261 RESID 601 (L): -1.571 -0.266 ----- -3.521 -2.677 -0.027 RESID 602 (L): -2.604 -0.424 ----- -3.462 -3.215 0.058 RESID 603 (S): -1.834 -0.179 ----- -2.946 -3.309 -0.800 RESID 604 (N): 2.118 -0.009 ----- -3.176 -2.901 0.109 RESID 605 (I): -6.510 0.098 ----- -3.101 -1.665 -0.380 RESID 606 (K): -5.066 ----- ----- ----- ----- 0.222 RESID 607 (P): ----- 0.226 ----- -3.321 -2.396 ----- RESID 608 (I): -1.341 -0.416 ----- -3.491 -3.937 -0.268 RESID 609 (L): 2.770 -0.325 ----- -2.753 -1.502 0.239 DATA CS_STAT_INFO N RMS: 3.689 ppm Count: 51 Average Difference: 0.992 +/- 3.588 ppm DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 54 Average Difference: 0.112 +/- 0.356 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.983 ppm Count: 50 Average Difference: 2.810 +/- 1.009 ppm DATA CS_STAT_INFO CB RMS: 2.754 ppm Count: 46 Average Difference: 2.404 +/- 1.358 ppm DATA CS_STAT_INFO HN RMS: 0.648 ppm Count: 51 Average Difference: 0.050 +/- 0.652 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 554 (K): N 126.040 126.040 123.023 3.017 RESID 554 (K): H 7.684 7.684 8.521 -0.837 RESID 555 (M): HA 4.538 4.538 4.133 0.405 RESID 555 (M): CA 51.252 51.252 56.222 -4.970 RESID 555 (M): CB 28.816 28.816 31.827 -3.011 RESID 556 (W): N 124.579 124.579 119.271 5.308 RESID 556 (W): HA 4.552 4.552 4.791 -0.239 RESID 556 (W): CA 54.260 54.260 56.788 -2.528 RESID 556 (W): CB 29.299 29.299 33.132 -3.833 RESID 556 (W): H 7.686 7.686 7.354 0.332 RESID 557 (K): N 120.748 120.748 119.692 1.056 RESID 557 (K): HA 4.717 4.717 4.751 -0.034 RESID 557 (K): CA 50.494 50.494 54.873 -4.379 RESID 557 (K): H 8.983 8.983 8.672 0.311 RESID 558 (P): HA 3.757 3.757 4.419 -0.662 RESID 558 (P): CA 60.972 60.972 63.190 -2.218 RESID 558 (P): CB 28.581 28.581 32.220 -3.639 RESID 559 (G): N 114.722 114.722 108.516 6.206 RESID 559 (G): CA 41.873 41.873 45.226 -3.353 RESID 559 (G): H 9.372 9.372 8.498 0.874 RESID 560 (D): N 121.253 121.253 120.589 0.664 RESID 560 (D): HA 4.522 4.522 4.843 -0.321 RESID 560 (D): CA 53.191 53.191 53.121 0.070 RESID 560 (D): CB 39.229 39.229 43.484 -4.255 RESID 560 (D): H 7.875 7.875 7.635 0.240 RESID 561 (E): N 121.105 121.105 124.279 -3.174 RESID 561 (E): HA 4.822 4.822 4.448 0.374 RESID 561 (E): CA 53.057 53.057 57.055 -3.998 RESID 561 (E): CB 28.765 28.765 29.457 -0.692 RESID 561 (E): H 8.543 8.543 8.695 -0.152 RESID 562 (C): N 115.944 115.944 121.673 -5.729 RESID 562 (C): HA 4.854 4.854 4.712 0.142 RESID 562 (C): CA 53.649 53.649 58.349 -4.700 RESID 562 (C): CB 29.783 29.783 32.465 -2.682 RESID 562 (C): H 8.627 8.627 8.835 -0.208 RESID 563 (F): N 116.503 116.503 119.568 -3.065 RESID 563 (F): HA 5.049 5.049 5.108 -0.059 RESID 563 (F): CA 55.141 55.141 57.108 -1.967 RESID 563 (F): CB 39.077 39.077 42.728 -3.651 RESID 563 (F): H 8.936 8.936 9.155 -0.219 RESID 564 (A): N 122.486 122.486 126.822 -4.336 RESID 564 (A): HA 5.404 5.404 5.271 0.133 RESID 564 (A): CA 47.387 47.387 50.271 -2.884 RESID 564 (A): CB 21.089 21.089 22.365 -1.276 RESID 564 (A): H 9.195 9.195 9.475 -0.280 RESID 565 (L): N 123.611 123.611 127.188 -3.577 RESID 565 (L): HA 3.364 3.364 4.231 -0.867 RESID 565 (L): CA 52.469 52.469 54.591 -2.122 RESID 565 (L): CB 41.189 41.189 41.289 -0.100 RESID 565 (L): H 7.362 7.362 8.779 -1.417 RESID 566 (Y): N 131.717 131.717 127.368 4.349 RESID 566 (Y): HA 4.809 4.809 4.447 0.362 RESID 566 (Y): CA 52.496 52.496 58.330 -5.834 RESID 566 (Y): CB 34.849 34.849 40.812 -5.963 RESID 566 (Y): H 9.326 9.326 8.768 0.558 RESID 567 (W): N 128.045 128.045 119.107 8.938 RESID 567 (W): HA 3.935 3.935 4.751 -0.816 RESID 567 (W): CA 55.777 55.777 57.762 -1.985 RESID 567 (W): CB 25.421 25.421 29.057 -3.636 RESID 567 (W): H 8.312 8.312 7.221 1.091 RESID 568 (E): N 116.959 116.959 122.650 -5.691 RESID 568 (E): HA 2.739 2.739 3.028 -0.289 RESID 568 (E): CA 57.063 57.063 58.261 -1.198 RESID 568 (E): CB 26.947 26.947 28.517 -1.570 RESID 568 (E): H 3.785 3.785 6.126 -2.341 RESID 569 (D): N 111.935 111.935 114.437 -2.502 RESID 569 (D): HA 4.392 4.392 4.468 -0.076 RESID 569 (D): CA 49.150 49.150 53.313 -4.163 RESID 569 (D): CB 38.739 38.739 39.870 -1.131 RESID 569 (D): H 6.511 6.511 7.760 -1.249 RESID 570 (N): N 116.485 116.485 117.012 -0.527 RESID 570 (N): HA 3.902 3.902 4.396 -0.494 RESID 570 (N): CA 52.221 52.221 54.128 -1.907 RESID 570 (N): CB 35.296 35.296 37.762 -2.466 RESID 570 (N): H 8.091 8.091 8.230 -0.139 RESID 571 (K): N 116.593 116.593 118.374 -1.781 RESID 571 (K): HA 4.362 4.362 4.480 -0.118 RESID 571 (K): CA 51.825 51.825 54.041 -2.216 RESID 571 (K): CB 32.236 32.236 35.034 -2.798 RESID 571 (K): H 7.514 7.514 8.016 -0.502 RESID 572 (F): N 118.347 118.347 121.452 -3.105 RESID 572 (F): HA 4.865 4.865 5.096 -0.231 RESID 572 (F): CA 55.573 55.573 57.835 -2.262 RESID 572 (F): CB 38.524 38.524 39.480 -0.956 RESID 572 (F): H 8.267 8.267 8.583 -0.316 RESID 573 (Y): N 117.867 117.867 124.509 -6.642 RESID 573 (Y): HA 4.949 4.949 5.106 -0.157 RESID 573 (Y): CA 54.084 54.084 56.794 -2.710 RESID 573 (Y): CB 41.199 41.199 42.049 -0.850 RESID 573 (Y): H 8.726 8.726 9.143 -0.417 RESID 574 (R): N 122.076 122.076 121.135 0.941 RESID 574 (R): HA 4.175 4.175 3.952 0.223 RESID 574 (R): CA 54.620 54.620 57.181 -2.562 RESID 574 (R): CB 27.772 27.772 30.265 -2.493 RESID 574 (R): H 9.110 9.110 8.868 0.242 RESID 575 (A): N 127.941 127.941 125.262 2.679 RESID 575 (A): HA 5.014 5.014 4.991 0.023 RESID 575 (A): CA 48.488 48.488 51.269 -2.781 RESID 575 (A): CB 20.693 20.693 22.829 -2.136 RESID 575 (A): H 9.307 9.307 8.903 0.404 RESID 576 (E): N 118.347 118.347 124.678 -6.331 RESID 576 (E): HA 4.973 4.973 4.318 0.655 RESID 576 (E): CA 51.193 51.193 55.307 -4.114 RESID 576 (E): CB 30.980 30.980 30.472 0.508 RESID 576 (E): H 8.267 8.267 8.606 -0.339 RESID 577 (V): N 124.034 124.034 126.851 -2.817 RESID 577 (V): HA 3.402 3.402 3.555 -0.153 RESID 577 (V): CA 62.184 62.184 65.019 -2.835 RESID 577 (V): CB 28.796 28.796 31.316 -2.520 RESID 577 (V): H 8.840 8.840 8.460 0.380 RESID 578 (E): N 131.333 131.333 129.048 2.285 RESID 578 (E): HA 4.476 4.476 4.397 0.079 RESID 578 (E): CA 54.201 54.201 56.236 -2.035 RESID 578 (E): CB 27.969 27.969 32.087 -4.118 RESID 578 (E): H 9.368 9.368 8.893 0.475 RESID 579 (A): N 117.488 117.488 122.790 -5.302 RESID 579 (A): HA 4.314 4.314 4.653 -0.339 RESID 579 (A): CA 49.142 49.142 52.376 -3.234 RESID 579 (A): CB 19.563 19.563 20.535 -0.972 RESID 579 (A): H 7.681 7.681 8.260 -0.579 RESID 580 (L): N 122.399 122.399 126.052 -3.653 RESID 580 (L): HA 4.540 4.540 4.582 -0.042 RESID 580 (L): CA 50.734 50.734 54.392 -3.658 RESID 580 (L): CB 39.607 39.607 40.174 -0.567 RESID 580 (L): H 8.860 8.860 8.678 0.182 RESID 581 (H): N 123.783 123.783 118.506 5.277 RESID 581 (H): H 7.867 7.867 7.893 -0.026 RESID 582 (S): N 109.799 109.799 118.563 -8.764 RESID 582 (S): H 7.731 7.731 7.670 0.061 RESID 583 (S): HA 4.191 4.191 4.151 0.040 RESID 583 (S): CA 57.135 57.135 59.589 -2.454 RESID 583 (S): CB 61.202 61.202 61.568 -0.366 RESID 584 (G): N 108.532 108.532 107.912 0.620 RESID 584 (G): CA 43.284 43.284 45.789 -2.505 RESID 584 (G): H 8.017 8.017 8.494 -0.477 RESID 585 (M): N 113.817 113.817 112.302 1.515 RESID 585 (M): HA 4.637 4.637 4.811 -0.174 RESID 585 (M): CA 53.230 53.230 56.010 -2.780 RESID 585 (M): CB 31.595 31.595 34.371 -2.776 RESID 585 (M): H 8.057 8.057 7.671 0.386 RESID 586 (T): N 107.993 107.993 113.624 -5.631 RESID 586 (T): HA 3.936 3.936 5.045 -1.109 RESID 586 (T): CA 55.762 55.762 59.528 -3.766 RESID 586 (T): CB 70.532 70.532 72.060 -1.528 RESID 586 (T): H 7.014 7.014 7.914 -0.900 RESID 587 (A): N 122.076 122.076 120.521 1.555 RESID 587 (A): HA 4.796 4.796 4.759 0.037 RESID 587 (A): CA 47.732 47.732 51.409 -3.677 RESID 587 (A): CB 19.913 19.913 22.188 -2.275 RESID 587 (A): H 9.110 9.110 8.264 0.846 RESID 588 (V): N 120.263 120.263 123.179 -2.916 RESID 588 (V): HA 4.674 4.674 4.832 -0.158 RESID 588 (V): CA 59.314 59.314 61.160 -1.846 RESID 588 (V): CB 29.945 29.945 32.911 -2.966 RESID 588 (V): H 8.656 8.656 8.292 0.364 RESID 589 (V): N 120.768 120.768 120.028 0.740 RESID 589 (V): HA 4.873 4.873 4.723 0.150 RESID 589 (V): CA 54.971 54.971 59.220 -4.249 RESID 589 (V): CB 31.584 31.584 34.952 -3.368 RESID 589 (V): H 9.082 9.082 8.474 0.608 RESID 590 (K): N 121.105 121.105 125.273 -4.168 RESID 590 (K): HA 4.425 4.425 4.896 -0.471 RESID 590 (K): CA 50.850 50.850 54.405 -3.555 RESID 590 (K): CB 32.552 32.552 34.377 -1.825 RESID 590 (K): H 8.534 8.534 8.779 -0.245 RESID 591 (F): N 126.314 126.314 127.494 -1.180 RESID 591 (F): HA 4.325 4.325 4.688 -0.363 RESID 591 (F): CA 57.189 57.189 58.062 -0.874 RESID 591 (F): CB 35.700 35.700 37.700 -2.000 RESID 591 (F): H 8.511 8.511 8.256 0.255 RESID 592 (I): N 124.308 124.308 123.992 0.316 RESID 592 (I): HA 3.475 3.475 3.791 -0.316 RESID 592 (I): CA 61.510 61.510 64.229 -2.719 RESID 592 (I): CB 35.178 35.178 37.477 -2.299 RESID 592 (I): H 7.677 7.677 7.958 -0.281 RESID 593 (D): N 119.217 119.217 118.398 0.819 RESID 593 (D): H 9.043 9.043 8.492 0.551 RESID 594 (Y): HA 4.683 4.683 4.624 0.059 RESID 595 (G): N 106.446 106.446 108.600 -2.154 RESID 595 (G): CA 43.136 43.136 45.353 -2.217 RESID 595 (G): H 8.036 8.036 8.712 -0.676 RESID 596 (N): N 114.398 114.398 115.750 -1.352 RESID 596 (N): HA 4.672 4.672 4.924 -0.252 RESID 596 (N): CA 50.263 50.263 52.050 -1.787 RESID 596 (N): CB 35.429 35.429 39.832 -4.403 RESID 596 (N): H 8.520 8.520 8.054 0.466 RESID 597 (Y): N 120.716 120.716 113.659 7.057 RESID 597 (Y): HA 5.584 5.584 5.612 -0.028 RESID 597 (Y): CA 53.901 53.901 56.241 -2.340 RESID 597 (Y): CB 37.432 37.432 41.353 -3.921 RESID 597 (Y): H 8.650 8.650 7.978 0.672 RESID 598 (E): N 118.075 118.075 120.070 -1.995 RESID 598 (E): HA 4.868 4.868 4.727 0.141 RESID 598 (E): CA 51.210 51.210 54.473 -3.263 RESID 598 (E): CB 32.241 32.241 33.175 -0.933 RESID 598 (E): H 8.822 8.822 8.634 0.188 RESID 599 (E): N 122.692 122.692 121.218 1.474 RESID 599 (E): HA 5.015 5.015 5.093 -0.078 RESID 599 (E): CA 52.847 52.847 55.871 -3.024 RESID 599 (E): CB 27.852 27.852 30.750 -2.898 RESID 599 (E): H 8.892 8.892 8.658 0.234 RESID 600 (V): N 125.296 125.296 122.703 2.593 RESID 600 (V): HA 4.585 4.585 4.350 0.235 RESID 600 (V): CA 56.932 56.932 60.285 -3.353 RESID 600 (V): CB 33.645 33.645 36.258 -2.614 RESID 600 (V): H 9.280 9.280 8.639 0.641 RESID 601 (L): N 123.816 123.816 126.031 -2.215 RESID 601 (L): HA 4.349 4.349 4.402 -0.053 RESID 601 (L): CA 52.625 52.625 55.562 -2.937 RESID 601 (L): CB 39.834 39.834 42.250 -2.416 RESID 601 (L): H 8.628 8.628 8.450 0.178 RESID 602 (L): N 123.131 123.131 126.493 -3.362 RESID 602 (L): HA 3.729 3.729 4.065 -0.336 RESID 602 (L): CA 55.206 55.206 58.847 -3.641 RESID 602 (L): CB 38.582 38.582 41.561 -2.979 RESID 602 (L): H 8.183 8.183 8.212 -0.029 RESID 603 (S): N 109.799 109.799 110.287 -0.488 RESID 603 (S): HA 4.228 4.228 4.359 -0.131 RESID 603 (S): CA 57.025 57.025 60.081 -3.056 RESID 603 (S): CB 59.696 59.696 62.882 -3.186 RESID 603 (S): H 7.731 7.731 8.596 -0.865 RESID 604 (N): N 120.726 120.726 119.577 1.149 RESID 604 (N): HA 5.134 5.134 5.201 -0.067 RESID 604 (N): CA 49.901 49.901 52.894 -2.993 RESID 604 (N): CB 36.854 36.854 39.651 -2.797 RESID 604 (N): H 7.952 7.952 8.179 -0.227 RESID 605 (I): N 115.439 115.439 120.001 -4.562 RESID 605 (I): HA 5.011 5.011 5.196 -0.185 RESID 605 (I): CA 57.761 57.761 60.839 -3.078 RESID 605 (I): CB 37.464 37.464 41.072 -3.608 RESID 605 (I): H 7.162 7.162 7.514 -0.352 RESID 606 (K): N 122.864 122.864 126.054 -3.190 RESID 606 (K): H 9.245 9.245 9.180 0.065 RESID 607 (P): HA 4.870 4.870 5.052 -0.182 RESID 607 (P): CA 59.942 59.942 62.416 -2.474 RESID 607 (P): CB 29.980 29.980 32.585 -2.605 RESID 608 (I): N 118.715 118.715 121.465 -2.750 RESID 608 (I): HA 3.910 3.910 4.133 -0.223 RESID 608 (I): CA 58.905 58.905 63.618 -4.713 RESID 608 (I): CB 34.964 34.964 38.606 -3.642 RESID 608 (I): H 8.363 8.363 8.973 -0.610 RESID 609 (L): N 124.451 124.451 116.766 7.685 RESID 609 (L): HA 4.251 4.251 4.931 -0.680 RESID 609 (L): CA 52.007 52.007 54.018 -2.011 RESID 609 (L): CB 39.827 39.827 44.065 -4.238 RESID 609 (L): H 8.034 8.034 7.693 0.341 N HA C CA CB H RESID 555 (M): ----- 0.405 ----- -4.970 -3.011 ----- RESID 556 (W): 5.308 -0.239 ----- -2.528 -3.833 0.332 RESID 557 (K): 1.056 -0.034 ----- -4.379 ----- 0.311 RESID 558 (P): ----- -0.662 ----- -2.218 -3.639 ----- RESID 559 (G): 6.206 ----- ----- -3.353 ----- 0.874 RESID 560 (D): 0.664 -0.321 ----- 0.070 -4.255 0.240 RESID 561 (E): -3.174 0.374 ----- -3.998 -0.692 -0.152 RESID 562 (C): -5.729 0.142 ----- -4.700 -2.682 -0.208 RESID 563 (F): -3.065 -0.059 ----- -1.967 -3.651 -0.219 RESID 564 (A): -4.336 0.133 ----- -2.884 -1.276 -0.280 RESID 565 (L): -3.577 -0.867 ----- -2.122 -0.100 -1.417 RESID 566 (Y): 4.349 0.362 ----- -5.834 -5.963 0.558 RESID 567 (W): 8.938 -0.816 ----- -1.985 -3.636 1.091 RESID 568 (E): -5.691 -0.289 ----- -1.198 -1.570 -2.341 RESID 569 (D): -2.502 -0.076 ----- -4.163 -1.131 -1.249 RESID 570 (N): -0.527 -0.494 ----- -1.907 -2.466 -0.139 RESID 571 (K): -1.781 -0.118 ----- -2.216 -2.798 -0.502 RESID 572 (F): -3.105 -0.231 ----- -2.262 -0.956 -0.316 RESID 573 (Y): -6.642 -0.157 ----- -2.710 -0.850 -0.417 RESID 574 (R): 0.941 0.223 ----- -2.562 -2.493 0.242 RESID 575 (A): 2.679 0.023 ----- -2.781 -2.136 0.404 RESID 576 (E): -6.331 0.655 ----- -4.114 0.508 -0.339 RESID 577 (V): -2.817 -0.153 ----- -2.835 -2.520 0.380 RESID 578 (E): 2.285 0.079 ----- -2.035 -4.118 0.475 RESID 579 (A): -5.302 -0.339 ----- -3.234 -0.972 -0.579 RESID 580 (L): -3.653 -0.042 ----- -3.658 -0.567 0.182 RESID 581 (H): 5.277 ----- ----- ----- ----- -0.026 RESID 582 (S): -8.764 ----- ----- ----- ----- 0.061 RESID 583 (S): ----- 0.040 ----- -2.454 -0.366 ----- RESID 584 (G): 0.620 ----- ----- -2.505 ----- -0.477 RESID 585 (M): 1.515 -0.174 ----- -2.780 -2.776 0.386 RESID 586 (T): -5.631 -1.109 ----- -3.766 -1.528 -0.900 RESID 587 (A): 1.555 0.037 ----- -3.677 -2.275 0.846 RESID 588 (V): -2.916 -0.158 ----- -1.846 -2.966 0.364 RESID 589 (V): 0.740 0.150 ----- -4.249 -3.368 0.608 RESID 590 (K): -4.168 -0.471 ----- -3.555 -1.825 -0.245 RESID 591 (F): -1.180 -0.363 ----- -0.874 -2.000 0.255 RESID 592 (I): 0.316 -0.316 ----- -2.719 -2.299 -0.281 RESID 593 (D): 0.819 ----- ----- ----- ----- 0.551 RESID 594 (Y): ----- 0.059 ----- ----- ----- ----- RESID 595 (G): -2.154 ----- ----- -2.217 ----- -0.676 RESID 596 (N): -1.352 -0.252 ----- -1.787 -4.403 0.466 RESID 597 (Y): 7.057 -0.028 ----- -2.340 -3.921 0.672 RESID 598 (E): -1.995 0.141 ----- -3.263 -0.933 0.188 RESID 599 (E): 1.474 -0.078 ----- -3.024 -2.898 0.234 RESID 600 (V): 2.593 0.235 ----- -3.353 -2.614 0.641 RESID 601 (L): -2.215 -0.053 ----- -2.937 -2.416 0.178 RESID 602 (L): -3.362 -0.336 ----- -3.641 -2.979 -0.029 RESID 603 (S): -0.488 -0.131 ----- -3.056 -3.186 -0.865 RESID 604 (N): 1.149 -0.067 ----- -2.993 -2.797 -0.227 RESID 605 (I): -4.562 -0.185 ----- -3.078 -3.608 -0.352 RESID 606 (K): -3.190 ----- ----- ----- ----- 0.065 RESID 607 (P): ----- -0.182 ----- -2.474 -2.605 ----- RESID 608 (I): -2.750 -0.223 ----- -4.713 -3.642 -0.610 RESID 609 (L): 7.685 -0.680 ----- -2.011 -4.238 0.341 DATA CS_STAT_INFO N RMS: 3.993 ppm Count: 51 Average Difference: 0.720 +/- 3.967 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 54 Average Difference: 0.088 +/- 0.362 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.107 ppm Count: 50 Average Difference: 2.917 +/- 1.082 ppm DATA CS_STAT_INFO CB RMS: 2.813 ppm Count: 46 Average Difference: 2.488 +/- 1.328 ppm DATA CS_STAT_INFO HN RMS: 0.628 ppm Count: 51 Average Difference: 0.054 +/- 0.632 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 554 (K): N 126.040 126.040 124.220 1.820 RESID 554 (K): H 7.684 7.684 8.978 -1.294 RESID 555 (M): HA 4.538 4.538 4.674 -0.136 RESID 555 (M): CA 51.252 51.252 54.967 -3.715 RESID 555 (M): CB 28.816 28.816 34.194 -5.378 RESID 556 (W): N 124.579 124.579 123.895 0.684 RESID 556 (W): HA 4.552 4.552 4.560 -0.008 RESID 556 (W): CA 54.260 54.260 57.626 -3.366 RESID 556 (W): CB 29.299 29.299 30.073 -0.774 RESID 556 (W): H 7.686 7.686 8.342 -0.656 RESID 557 (K): N 120.748 120.748 121.260 -0.512 RESID 557 (K): HA 4.717 4.717 4.721 -0.004 RESID 557 (K): CA 50.494 50.494 54.193 -3.699 RESID 557 (K): H 8.983 8.983 8.466 0.517 RESID 558 (P): HA 3.757 3.757 4.336 -0.579 RESID 558 (P): CA 60.972 60.972 63.495 -2.523 RESID 558 (P): CB 28.581 28.581 32.133 -3.552 RESID 559 (G): N 114.722 114.722 110.146 4.576 RESID 559 (G): CA 41.873 41.873 45.022 -3.149 RESID 559 (G): H 9.372 9.372 8.325 1.047 RESID 560 (D): N 121.253 121.253 121.294 -0.041 RESID 560 (D): HA 4.522 4.522 4.844 -0.322 RESID 560 (D): CA 53.191 53.191 53.243 -0.052 RESID 560 (D): CB 39.229 39.229 43.060 -3.831 RESID 560 (D): H 7.875 7.875 7.651 0.224 RESID 561 (E): N 121.105 121.105 124.073 -2.968 RESID 561 (E): HA 4.822 4.822 4.368 0.454 RESID 561 (E): CA 53.057 53.057 56.931 -3.874 RESID 561 (E): CB 28.765 28.765 28.558 0.207 RESID 561 (E): H 8.543 8.543 8.601 -0.058 RESID 562 (C): N 115.944 115.944 121.449 -5.505 RESID 562 (C): HA 4.854 4.854 4.809 0.045 RESID 562 (C): CA 53.649 53.649 58.176 -4.527 RESID 562 (C): CB 29.783 29.783 32.264 -2.481 RESID 562 (C): H 8.627 8.627 8.926 -0.299 RESID 563 (F): N 116.503 116.503 120.579 -4.076 RESID 563 (F): HA 5.049 5.049 5.125 -0.076 RESID 563 (F): CA 55.141 55.141 57.192 -2.051 RESID 563 (F): CB 39.077 39.077 41.963 -2.886 RESID 563 (F): H 8.936 8.936 9.054 -0.118 RESID 564 (A): N 122.486 122.486 128.108 -5.622 RESID 564 (A): HA 5.404 5.404 5.257 0.147 RESID 564 (A): CA 47.387 47.387 50.045 -2.658 RESID 564 (A): CB 21.089 21.089 21.838 -0.749 RESID 564 (A): H 9.195 9.195 9.471 -0.276 RESID 565 (L): N 123.611 123.611 127.067 -3.456 RESID 565 (L): HA 3.364 3.364 4.228 -0.864 RESID 565 (L): CA 52.469 52.469 54.366 -1.897 RESID 565 (L): CB 41.189 41.189 41.291 -0.102 RESID 565 (L): H 7.362 7.362 8.651 -1.289 RESID 566 (Y): N 131.717 131.717 127.410 4.307 RESID 566 (Y): HA 4.809 4.809 4.443 0.366 RESID 566 (Y): CA 52.496 52.496 58.591 -6.095 RESID 566 (Y): CB 34.849 34.849 40.983 -6.134 RESID 566 (Y): H 9.326 9.326 9.005 0.321 RESID 567 (W): N 128.045 128.045 122.272 5.773 RESID 567 (W): HA 3.935 3.935 4.626 -0.691 RESID 567 (W): CA 55.777 55.777 57.935 -2.158 RESID 567 (W): CB 25.421 25.421 28.755 -3.334 RESID 567 (W): H 8.312 8.312 7.390 0.922 RESID 568 (E): N 116.959 116.959 121.081 -4.122 RESID 568 (E): HA 2.739 2.739 3.368 -0.629 RESID 568 (E): CA 57.063 57.063 57.990 -0.927 RESID 568 (E): CB 26.947 26.947 28.237 -1.290 RESID 568 (E): H 3.785 3.785 6.528 -2.743 RESID 569 (D): N 111.935 111.935 115.521 -3.586 RESID 569 (D): HA 4.392 4.392 4.456 -0.064 RESID 569 (D): CA 49.150 49.150 53.532 -4.382 RESID 569 (D): CB 38.739 38.739 39.983 -1.244 RESID 569 (D): H 6.511 6.511 7.725 -1.214 RESID 570 (N): N 116.485 116.485 118.599 -2.114 RESID 570 (N): HA 3.902 3.902 4.366 -0.464 RESID 570 (N): CA 52.221 52.221 54.307 -2.086 RESID 570 (N): CB 35.296 35.296 37.892 -2.596 RESID 570 (N): H 8.091 8.091 8.242 -0.151 RESID 571 (K): N 116.593 116.593 118.607 -2.014 RESID 571 (K): HA 4.362 4.362 4.585 -0.223 RESID 571 (K): CA 51.825 51.825 53.964 -2.139 RESID 571 (K): CB 32.236 32.236 35.975 -3.739 RESID 571 (K): H 7.514 7.514 7.721 -0.207 RESID 572 (F): N 118.347 118.347 120.441 -2.094 RESID 572 (F): HA 4.865 4.865 4.923 -0.058 RESID 572 (F): CA 55.573 55.573 58.364 -2.791 RESID 572 (F): CB 38.524 38.524 39.960 -1.436 RESID 572 (F): H 8.267 8.267 8.611 -0.344 RESID 573 (Y): N 117.867 117.867 120.301 -2.434 RESID 573 (Y): HA 4.949 4.949 4.970 -0.021 RESID 573 (Y): CA 54.084 54.084 56.840 -2.756 RESID 573 (Y): CB 41.199 41.199 42.493 -1.294 RESID 573 (Y): H 8.726 8.726 9.094 -0.368 RESID 574 (R): N 122.076 122.076 121.586 0.490 RESID 574 (R): HA 4.175 4.175 3.820 0.355 RESID 574 (R): CA 54.620 54.620 57.194 -2.574 RESID 574 (R): CB 27.772 27.772 29.825 -2.053 RESID 574 (R): H 9.110 9.110 8.801 0.309 RESID 575 (A): N 127.941 127.941 126.707 1.234 RESID 575 (A): HA 5.014 5.014 5.012 0.002 RESID 575 (A): CA 48.488 48.488 50.942 -2.454 RESID 575 (A): CB 20.693 20.693 23.169 -2.476 RESID 575 (A): H 9.307 9.307 9.025 0.282 RESID 576 (E): N 118.347 118.347 123.596 -5.249 RESID 576 (E): HA 4.973 4.973 4.473 0.500 RESID 576 (E): CA 51.193 51.193 54.861 -3.668 RESID 576 (E): CB 30.980 30.980 30.492 0.487 RESID 576 (E): H 8.267 8.267 8.655 -0.388 RESID 577 (V): N 124.034 124.034 126.667 -2.633 RESID 577 (V): HA 3.402 3.402 3.529 -0.127 RESID 577 (V): CA 62.184 62.184 64.869 -2.685 RESID 577 (V): CB 28.796 28.796 31.358 -2.562 RESID 577 (V): H 8.840 8.840 8.460 0.380 RESID 578 (E): N 131.333 131.333 129.897 1.436 RESID 578 (E): HA 4.476 4.476 4.435 0.041 RESID 578 (E): CA 54.201 54.201 56.238 -2.037 RESID 578 (E): CB 27.969 27.969 32.405 -4.436 RESID 578 (E): H 9.368 9.368 8.641 0.727 RESID 579 (A): N 117.488 117.488 122.206 -4.718 RESID 579 (A): HA 4.314 4.314 4.575 -0.261 RESID 579 (A): CA 49.142 49.142 52.216 -3.074 RESID 579 (A): CB 19.563 19.563 19.817 -0.254 RESID 579 (A): H 7.681 7.681 7.918 -0.237 RESID 580 (L): N 122.399 122.399 125.028 -2.629 RESID 580 (L): HA 4.540 4.540 4.429 0.111 RESID 580 (L): CA 50.734 50.734 54.880 -4.146 RESID 580 (L): CB 39.607 39.607 40.604 -0.997 RESID 580 (L): H 8.860 8.860 8.688 0.172 RESID 581 (H): N 123.783 123.783 114.296 9.487 RESID 581 (H): H 7.867 7.867 7.417 0.450 RESID 582 (S): N 109.799 109.799 116.266 -6.467 RESID 582 (S): H 7.731 7.731 8.209 -0.478 RESID 583 (S): HA 4.191 4.191 4.524 -0.333 RESID 583 (S): CA 57.135 57.135 58.679 -1.544 RESID 583 (S): CB 61.202 61.202 63.992 -2.790 RESID 584 (G): N 108.532 108.532 110.683 -2.151 RESID 584 (G): CA 43.284 43.284 45.630 -2.346 RESID 584 (G): H 8.017 8.017 8.503 -0.486 RESID 585 (M): N 113.817 113.817 117.261 -3.444 RESID 585 (M): HA 4.637 4.637 4.886 -0.249 RESID 585 (M): CA 53.230 53.230 56.105 -2.875 RESID 585 (M): CB 31.595 31.595 34.532 -2.937 RESID 585 (M): H 8.057 8.057 7.829 0.228 RESID 586 (T): N 107.993 107.993 112.853 -4.860 RESID 586 (T): HA 3.936 3.936 4.886 -0.950 RESID 586 (T): CA 55.762 55.762 60.254 -4.492 RESID 586 (T): CB 70.532 70.532 71.252 -0.720 RESID 586 (T): H 7.014 7.014 7.971 -0.957 RESID 587 (A): N 122.076 122.076 121.584 0.492 RESID 587 (A): HA 4.796 4.796 4.930 -0.134 RESID 587 (A): CA 47.732 47.732 50.730 -2.998 RESID 587 (A): CB 19.913 19.913 22.392 -2.479 RESID 587 (A): H 9.110 9.110 8.217 0.893 RESID 588 (V): N 120.263 120.263 122.548 -2.285 RESID 588 (V): HA 4.674 4.674 4.899 -0.225 RESID 588 (V): CA 59.314 59.314 60.891 -1.577 RESID 588 (V): CB 29.945 29.945 33.133 -3.188 RESID 588 (V): H 8.656 8.656 8.240 0.416 RESID 589 (V): N 120.768 120.768 121.595 -0.827 RESID 589 (V): HA 4.873 4.873 4.472 0.401 RESID 589 (V): CA 54.971 54.971 58.950 -3.978 RESID 589 (V): CB 31.584 31.584 34.567 -2.983 RESID 589 (V): H 9.082 9.082 8.326 0.756 RESID 590 (K): N 121.105 121.105 124.937 -3.832 RESID 590 (K): HA 4.425 4.425 4.723 -0.298 RESID 590 (K): CA 50.850 50.850 54.249 -3.399 RESID 590 (K): CB 32.552 32.552 33.550 -0.998 RESID 590 (K): H 8.534 8.534 8.413 0.121 RESID 591 (F): N 126.314 126.314 127.440 -1.126 RESID 591 (F): HA 4.325 4.325 4.613 -0.288 RESID 591 (F): CA 57.189 57.189 58.136 -0.947 RESID 591 (F): CB 35.700 35.700 37.814 -2.114 RESID 591 (F): H 8.511 8.511 8.612 -0.101 RESID 592 (I): N 124.308 124.308 124.201 0.107 RESID 592 (I): HA 3.475 3.475 3.911 -0.436 RESID 592 (I): CA 61.510 61.510 63.907 -2.397 RESID 592 (I): CB 35.178 35.178 37.648 -2.470 RESID 592 (I): H 7.677 7.677 7.895 -0.218 RESID 593 (D): N 119.217 119.217 117.868 1.349 RESID 593 (D): H 9.043 9.043 8.452 0.591 RESID 594 (Y): HA 4.683 4.683 4.744 -0.061 RESID 595 (G): N 106.446 106.446 108.490 -2.044 RESID 595 (G): CA 43.136 43.136 45.386 -2.250 RESID 595 (G): H 8.036 8.036 8.948 -0.912 RESID 596 (N): N 114.398 114.398 116.365 -1.967 RESID 596 (N): HA 4.672 4.672 5.116 -0.444 RESID 596 (N): CA 50.263 50.263 52.151 -1.888 RESID 596 (N): CB 35.429 35.429 40.524 -5.095 RESID 596 (N): H 8.520 8.520 7.755 0.765 RESID 597 (Y): N 120.716 120.716 115.258 5.458 RESID 597 (Y): HA 5.584 5.584 5.604 -0.020 RESID 597 (Y): CA 53.901 53.901 55.601 -1.700 RESID 597 (Y): CB 37.432 37.432 41.198 -3.766 RESID 597 (Y): H 8.650 8.650 8.370 0.280 RESID 598 (E): N 118.075 118.075 117.382 0.693 RESID 598 (E): HA 4.868 4.868 4.572 0.296 RESID 598 (E): CA 51.210 51.210 54.983 -3.773 RESID 598 (E): CB 32.241 32.241 32.254 -0.013 RESID 598 (E): H 8.822 8.822 8.632 0.190 RESID 599 (E): N 122.692 122.692 120.448 2.244 RESID 599 (E): HA 5.015 5.015 5.153 -0.138 RESID 599 (E): CA 52.847 52.847 56.283 -3.436 RESID 599 (E): CB 27.852 27.852 30.560 -2.708 RESID 599 (E): H 8.892 8.892 8.534 0.358 RESID 600 (V): N 125.296 125.296 124.440 0.856 RESID 600 (V): HA 4.585 4.585 4.412 0.173 RESID 600 (V): CA 56.932 56.932 60.574 -3.642 RESID 600 (V): CB 33.645 33.645 34.472 -0.827 RESID 600 (V): H 9.280 9.280 8.967 0.313 RESID 601 (L): N 123.816 123.816 126.771 -2.955 RESID 601 (L): HA 4.349 4.349 4.271 0.078 RESID 601 (L): CA 52.625 52.625 56.036 -3.411 RESID 601 (L): CB 39.834 39.834 42.678 -2.844 RESID 601 (L): H 8.628 8.628 8.731 -0.103 RESID 602 (L): N 123.131 123.131 126.883 -3.752 RESID 602 (L): HA 3.729 3.729 4.130 -0.402 RESID 602 (L): CA 55.206 55.206 58.699 -3.493 RESID 602 (L): CB 38.582 38.582 41.842 -3.260 RESID 602 (L): H 8.183 8.183 9.062 -0.879 RESID 603 (S): N 109.799 109.799 112.259 -2.460 RESID 603 (S): HA 4.228 4.228 4.483 -0.255 RESID 603 (S): CA 57.025 57.025 59.940 -2.915 RESID 603 (S): CB 59.696 59.696 62.620 -2.924 RESID 603 (S): H 7.731 7.731 8.605 -0.874 RESID 604 (N): N 120.726 120.726 119.260 1.466 RESID 604 (N): HA 5.134 5.134 5.105 0.029 RESID 604 (N): CA 49.901 49.901 53.187 -3.286 RESID 604 (N): CB 36.854 36.854 40.373 -3.518 RESID 604 (N): H 7.952 7.952 8.169 -0.217 RESID 605 (I): N 115.439 115.439 121.358 -5.919 RESID 605 (I): HA 5.011 5.011 5.091 -0.080 RESID 605 (I): CA 57.761 57.761 60.896 -3.135 RESID 605 (I): CB 37.464 37.464 39.195 -1.731 RESID 605 (I): H 7.162 7.162 7.571 -0.409 RESID 606 (K): N 122.864 122.864 126.997 -4.133 RESID 606 (K): H 9.245 9.245 9.330 -0.085 RESID 607 (P): HA 4.870 4.870 4.747 0.123 RESID 607 (P): CA 59.942 59.942 62.943 -3.001 RESID 607 (P): CB 29.980 29.980 32.391 -2.410 RESID 608 (I): N 118.715 118.715 120.107 -1.392 RESID 608 (I): HA 3.910 3.910 4.214 -0.304 RESID 608 (I): CA 58.905 58.905 63.185 -4.280 RESID 608 (I): CB 34.964 34.964 37.931 -2.967 RESID 608 (I): H 8.363 8.363 8.837 -0.474 RESID 609 (L): N 124.451 124.451 117.400 7.051 RESID 609 (L): HA 4.251 4.251 4.437 -0.186 RESID 609 (L): CA 52.007 52.007 55.714 -3.707 RESID 609 (L): CB 39.827 39.827 42.717 -2.890 RESID 609 (L): H 8.034 8.034 7.963 0.071 N HA C CA CB H RESID 555 (M): ----- -0.136 ----- -3.715 -5.378 ----- RESID 556 (W): 0.684 -0.008 ----- -3.366 -0.774 -0.656 RESID 557 (K): -0.512 -0.004 ----- -3.699 ----- 0.517 RESID 558 (P): ----- -0.579 ----- -2.523 -3.552 ----- RESID 559 (G): 4.576 ----- ----- -3.149 ----- 1.047 RESID 560 (D): -0.041 -0.322 ----- -0.052 -3.831 0.224 RESID 561 (E): -2.968 0.454 ----- -3.874 0.207 -0.058 RESID 562 (C): -5.505 0.045 ----- -4.527 -2.481 -0.299 RESID 563 (F): -4.076 -0.076 ----- -2.051 -2.886 -0.118 RESID 564 (A): -5.622 0.147 ----- -2.658 -0.749 -0.276 RESID 565 (L): -3.456 -0.864 ----- -1.897 -0.102 -1.289 RESID 566 (Y): 4.307 0.366 ----- -6.095 -6.134 0.321 RESID 567 (W): 5.773 -0.691 ----- -2.158 -3.334 0.922 RESID 568 (E): -4.122 -0.629 ----- -0.927 -1.290 -2.743 RESID 569 (D): -3.586 -0.064 ----- -4.382 -1.244 -1.214 RESID 570 (N): -2.114 -0.464 ----- -2.086 -2.596 -0.151 RESID 571 (K): -2.014 -0.223 ----- -2.139 -3.739 -0.207 RESID 572 (F): -2.094 -0.058 ----- -2.791 -1.436 -0.344 RESID 573 (Y): -2.434 -0.021 ----- -2.756 -1.294 -0.368 RESID 574 (R): 0.490 0.355 ----- -2.574 -2.053 0.309 RESID 575 (A): 1.234 0.002 ----- -2.454 -2.476 0.282 RESID 576 (E): -5.249 0.500 ----- -3.668 0.487 -0.388 RESID 577 (V): -2.633 -0.127 ----- -2.685 -2.562 0.380 RESID 578 (E): 1.436 0.041 ----- -2.037 -4.436 0.727 RESID 579 (A): -4.718 -0.261 ----- -3.074 -0.254 -0.237 RESID 580 (L): -2.629 0.111 ----- -4.146 -0.997 0.172 RESID 581 (H): 9.487 ----- ----- ----- ----- 0.450 RESID 582 (S): -6.467 ----- ----- ----- ----- -0.478 RESID 583 (S): ----- -0.333 ----- -1.544 -2.790 ----- RESID 584 (G): -2.151 ----- ----- -2.346 ----- -0.486 RESID 585 (M): -3.444 -0.249 ----- -2.875 -2.937 0.228 RESID 586 (T): -4.860 -0.950 ----- -4.492 -0.720 -0.957 RESID 587 (A): 0.492 -0.134 ----- -2.998 -2.479 0.893 RESID 588 (V): -2.285 -0.225 ----- -1.577 -3.188 0.416 RESID 589 (V): -0.827 0.401 ----- -3.978 -2.983 0.756 RESID 590 (K): -3.832 -0.298 ----- -3.399 -0.998 0.121 RESID 591 (F): -1.126 -0.288 ----- -0.947 -2.114 -0.101 RESID 592 (I): 0.107 -0.436 ----- -2.397 -2.470 -0.218 RESID 593 (D): 1.349 ----- ----- ----- ----- 0.591 RESID 594 (Y): ----- -0.061 ----- ----- ----- ----- RESID 595 (G): -2.044 ----- ----- -2.250 ----- -0.912 RESID 596 (N): -1.967 -0.444 ----- -1.888 -5.095 0.765 RESID 597 (Y): 5.458 -0.020 ----- -1.700 -3.766 0.280 RESID 598 (E): 0.693 0.296 ----- -3.773 -0.013 0.190 RESID 599 (E): 2.244 -0.138 ----- -3.436 -2.708 0.358 RESID 600 (V): 0.856 0.173 ----- -3.642 -0.827 0.313 RESID 601 (L): -2.955 0.078 ----- -3.411 -2.844 -0.103 RESID 602 (L): -3.752 -0.402 ----- -3.493 -3.260 -0.879 RESID 603 (S): -2.460 -0.255 ----- -2.915 -2.924 -0.874 RESID 604 (N): 1.466 0.029 ----- -3.286 -3.518 -0.217 RESID 605 (I): -5.919 -0.080 ----- -3.135 -1.731 -0.409 RESID 606 (K): -4.133 ----- ----- ----- ----- -0.085 RESID 607 (P): ----- 0.123 ----- -3.001 -2.410 ----- RESID 608 (I): -1.392 -0.304 ----- -4.280 -2.967 -0.474 RESID 609 (L): 7.051 -0.186 ----- -3.707 -2.890 0.071 DATA CS_STAT_INFO N RMS: 3.617 ppm Count: 51 Average Difference: 1.056 +/- 3.493 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 54 Average Difference: 0.091 +/- 0.337 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.106 ppm Count: 50 Average Difference: 2.919 +/- 1.073 ppm DATA CS_STAT_INFO CB RMS: 2.773 ppm Count: 46 Average Difference: 2.360 +/- 1.473 ppm DATA CS_STAT_INFO HN RMS: 0.687 ppm Count: 51 Average Difference: 0.108 +/- 0.685 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 554 (K): N 126.040 126.040 121.170 4.870 RESID 554 (K): H 7.684 7.684 8.288 -0.604 RESID 555 (M): HA 4.538 4.538 4.364 0.174 RESID 555 (M): CA 51.252 51.252 55.575 -4.322 RESID 555 (M): CB 28.816 28.816 33.267 -4.452 RESID 556 (W): N 124.579 124.579 126.707 -2.128 RESID 556 (W): HA 4.552 4.552 4.630 -0.078 RESID 556 (W): CA 54.260 54.260 57.337 -3.077 RESID 556 (W): CB 29.299 29.299 30.483 -1.184 RESID 556 (W): H 7.686 7.686 8.327 -0.641 RESID 557 (K): N 120.748 120.748 120.327 0.421 RESID 557 (K): HA 4.717 4.717 4.729 -0.012 RESID 557 (K): CA 50.494 50.494 54.498 -4.004 RESID 557 (K): H 8.983 8.983 8.598 0.385 RESID 558 (P): HA 3.757 3.757 4.232 -0.475 RESID 558 (P): CA 60.972 60.972 63.298 -2.326 RESID 558 (P): CB 28.581 28.581 32.004 -3.423 RESID 559 (G): N 114.722 114.722 110.859 3.863 RESID 559 (G): CA 41.873 41.873 45.001 -3.128 RESID 559 (G): H 9.372 9.372 8.166 1.206 RESID 560 (D): N 121.253 121.253 121.452 -0.199 RESID 560 (D): HA 4.522 4.522 4.873 -0.351 RESID 560 (D): CA 53.191 53.191 53.714 -0.523 RESID 560 (D): CB 39.229 39.229 43.758 -4.529 RESID 560 (D): H 7.875 7.875 7.676 0.199 RESID 561 (E): N 121.105 121.105 122.969 -1.864 RESID 561 (E): HA 4.822 4.822 4.220 0.602 RESID 561 (E): CA 53.057 53.057 57.379 -4.322 RESID 561 (E): CB 28.765 28.765 28.375 0.390 RESID 561 (E): H 8.543 8.543 8.621 -0.078 RESID 562 (C): N 115.944 115.944 121.766 -5.822 RESID 562 (C): HA 4.854 4.854 5.226 -0.372 RESID 562 (C): CA 53.649 53.649 57.369 -3.720 RESID 562 (C): CB 29.783 29.783 32.208 -2.425 RESID 562 (C): H 8.627 8.627 8.788 -0.161 RESID 563 (F): N 116.503 116.503 120.538 -4.035 RESID 563 (F): HA 5.049 5.049 5.024 0.025 RESID 563 (F): CA 55.141 55.141 56.771 -1.630 RESID 563 (F): CB 39.077 39.077 40.961 -1.884 RESID 563 (F): H 8.936 8.936 9.174 -0.238 RESID 564 (A): N 122.486 122.486 128.160 -5.674 RESID 564 (A): HA 5.404 5.404 4.956 0.448 RESID 564 (A): CA 47.387 47.387 50.224 -2.837 RESID 564 (A): CB 21.089 21.089 21.509 -0.420 RESID 564 (A): H 9.195 9.195 9.489 -0.294 RESID 565 (L): N 123.611 123.611 127.953 -4.342 RESID 565 (L): HA 3.364 3.364 4.535 -1.171 RESID 565 (L): CA 52.469 52.469 54.878 -2.409 RESID 565 (L): CB 41.189 41.189 41.286 -0.097 RESID 565 (L): H 7.362 7.362 8.268 -0.906 RESID 566 (Y): N 131.717 131.717 127.558 4.159 RESID 566 (Y): HA 4.809 4.809 4.571 0.238 RESID 566 (Y): CA 52.496 52.496 58.655 -6.159 RESID 566 (Y): CB 34.849 34.849 40.793 -5.944 RESID 566 (Y): H 9.326 9.326 9.117 0.209 RESID 567 (W): N 128.045 128.045 120.168 7.877 RESID 567 (W): HA 3.935 3.935 4.696 -0.761 RESID 567 (W): CA 55.777 55.777 58.276 -2.499 RESID 567 (W): CB 25.421 25.421 29.227 -3.806 RESID 567 (W): H 8.312 8.312 7.115 1.197 RESID 568 (E): N 116.959 116.959 121.135 -4.176 RESID 568 (E): HA 2.739 2.739 3.551 -0.812 RESID 568 (E): CA 57.063 57.063 58.568 -1.505 RESID 568 (E): CB 26.947 26.947 28.684 -1.737 RESID 568 (E): H 3.785 3.785 6.100 -2.315 RESID 569 (D): N 111.935 111.935 115.234 -3.299 RESID 569 (D): HA 4.392 4.392 4.548 -0.156 RESID 569 (D): CA 49.150 49.150 53.519 -4.369 RESID 569 (D): CB 38.739 38.739 40.791 -2.052 RESID 569 (D): H 6.511 6.511 7.515 -1.004 RESID 570 (N): N 116.485 116.485 117.770 -1.285 RESID 570 (N): HA 3.902 3.902 4.457 -0.555 RESID 570 (N): CA 52.221 52.221 54.302 -2.081 RESID 570 (N): CB 35.296 35.296 37.696 -2.400 RESID 570 (N): H 8.091 8.091 8.367 -0.276 RESID 571 (K): N 116.593 116.593 118.505 -1.912 RESID 571 (K): HA 4.362 4.362 4.389 -0.027 RESID 571 (K): CA 51.825 51.825 54.219 -2.394 RESID 571 (K): CB 32.236 32.236 34.989 -2.753 RESID 571 (K): H 7.514 7.514 8.169 -0.655 RESID 572 (F): N 118.347 118.347 119.856 -1.509 RESID 572 (F): HA 4.865 4.865 5.236 -0.371 RESID 572 (F): CA 55.573 55.573 57.256 -1.683 RESID 572 (F): CB 38.524 38.524 39.522 -0.998 RESID 572 (F): H 8.267 8.267 8.361 -0.094 RESID 573 (Y): N 117.867 117.867 122.705 -4.838 RESID 573 (Y): HA 4.949 4.949 5.141 -0.192 RESID 573 (Y): CA 54.084 54.084 56.766 -2.682 RESID 573 (Y): CB 41.199 41.199 42.467 -1.268 RESID 573 (Y): H 8.726 8.726 9.387 -0.661 RESID 574 (R): N 122.076 122.076 122.387 -0.311 RESID 574 (R): HA 4.175 4.175 4.405 -0.230 RESID 574 (R): CA 54.620 54.620 57.098 -2.478 RESID 574 (R): CB 27.772 27.772 30.223 -2.451 RESID 574 (R): H 9.110 9.110 9.113 -0.003 RESID 575 (A): N 127.941 127.941 126.658 1.283 RESID 575 (A): HA 5.014 5.014 4.829 0.185 RESID 575 (A): CA 48.488 48.488 51.128 -2.640 RESID 575 (A): CB 20.693 20.693 22.870 -2.177 RESID 575 (A): H 9.307 9.307 9.084 0.223 RESID 576 (E): N 118.347 118.347 124.688 -6.341 RESID 576 (E): HA 4.973 4.973 4.385 0.588 RESID 576 (E): CA 51.193 51.193 54.993 -3.800 RESID 576 (E): CB 30.980 30.980 30.447 0.533 RESID 576 (E): H 8.267 8.267 8.486 -0.219 RESID 577 (V): N 124.034 124.034 126.984 -2.950 RESID 577 (V): HA 3.402 3.402 3.543 -0.141 RESID 577 (V): CA 62.184 62.184 64.464 -2.280 RESID 577 (V): CB 28.796 28.796 31.005 -2.208 RESID 577 (V): H 8.840 8.840 8.425 0.415 RESID 578 (E): N 131.333 131.333 129.884 1.449 RESID 578 (E): HA 4.476 4.476 4.376 0.100 RESID 578 (E): CA 54.201 54.201 56.018 -1.817 RESID 578 (E): CB 27.969 27.969 31.932 -3.963 RESID 578 (E): H 9.368 9.368 8.863 0.505 RESID 579 (A): N 117.488 117.488 122.762 -5.274 RESID 579 (A): HA 4.314 4.314 4.672 -0.358 RESID 579 (A): CA 49.142 49.142 52.455 -3.313 RESID 579 (A): CB 19.563 19.563 20.783 -1.220 RESID 579 (A): H 7.681 7.681 8.146 -0.465 RESID 580 (L): N 122.399 122.399 126.064 -3.665 RESID 580 (L): HA 4.540 4.540 4.760 -0.220 RESID 580 (L): CA 50.734 50.734 54.140 -3.406 RESID 580 (L): CB 39.607 39.607 40.796 -1.189 RESID 580 (L): H 8.860 8.860 8.699 0.161 RESID 581 (H): N 123.783 123.783 114.711 9.072 RESID 581 (H): H 7.867 7.867 8.202 -0.335 RESID 582 (S): N 109.799 109.799 118.258 -8.459 RESID 582 (S): H 7.731 7.731 7.826 -0.095 RESID 583 (S): HA 4.191 4.191 4.271 -0.080 RESID 583 (S): CA 57.135 57.135 59.833 -2.697 RESID 583 (S): CB 61.202 61.202 63.250 -2.048 RESID 584 (G): N 108.532 108.532 108.513 0.019 RESID 584 (G): CA 43.284 43.284 45.689 -2.405 RESID 584 (G): H 8.017 8.017 8.576 -0.559 RESID 585 (M): N 113.817 113.817 117.220 -3.403 RESID 585 (M): HA 4.637 4.637 4.800 -0.163 RESID 585 (M): CA 53.230 53.230 55.611 -2.381 RESID 585 (M): CB 31.595 31.595 32.647 -1.052 RESID 585 (M): H 8.057 8.057 7.944 0.113 RESID 586 (T): N 107.993 107.993 110.815 -2.822 RESID 586 (T): HA 3.936 3.936 5.228 -1.292 RESID 586 (T): CA 55.762 55.762 59.729 -3.967 RESID 586 (T): CB 70.532 70.532 72.461 -1.929 RESID 586 (T): H 7.014 7.014 7.403 -0.389 RESID 587 (A): N 122.076 122.076 122.354 -0.278 RESID 587 (A): HA 4.796 4.796 5.007 -0.211 RESID 587 (A): CA 47.732 47.732 51.176 -3.445 RESID 587 (A): CB 19.913 19.913 22.619 -2.706 RESID 587 (A): H 9.110 9.110 8.988 0.122 RESID 588 (V): N 120.263 120.263 123.734 -3.471 RESID 588 (V): HA 4.674 4.674 4.477 0.197 RESID 588 (V): CA 59.314 59.314 62.127 -2.813 RESID 588 (V): CB 29.945 29.945 32.706 -2.760 RESID 588 (V): H 8.656 8.656 8.716 -0.060 RESID 589 (V): N 120.768 120.768 122.613 -1.845 RESID 589 (V): HA 4.873 4.873 4.665 0.208 RESID 589 (V): CA 54.971 54.971 59.169 -4.198 RESID 589 (V): CB 31.584 31.584 34.364 -2.780 RESID 589 (V): H 9.082 9.082 8.283 0.799 RESID 590 (K): N 121.105 121.105 126.458 -5.353 RESID 590 (K): HA 4.425 4.425 4.888 -0.463 RESID 590 (K): CA 50.850 50.850 54.178 -3.328 RESID 590 (K): CB 32.552 32.552 33.762 -1.210 RESID 590 (K): H 8.534 8.534 8.673 -0.139 RESID 591 (F): N 126.314 126.314 127.191 -0.877 RESID 591 (F): HA 4.325 4.325 4.611 -0.286 RESID 591 (F): CA 57.189 57.189 59.399 -2.210 RESID 591 (F): CB 35.700 35.700 38.392 -2.692 RESID 591 (F): H 8.511 8.511 8.451 0.060 RESID 592 (I): N 124.308 124.308 125.220 -0.912 RESID 592 (I): HA 3.475 3.475 3.918 -0.443 RESID 592 (I): CA 61.510 61.510 63.664 -2.154 RESID 592 (I): CB 35.178 35.178 37.645 -2.467 RESID 592 (I): H 7.677 7.677 8.293 -0.616 RESID 593 (D): N 119.217 119.217 118.925 0.292 RESID 593 (D): H 9.043 9.043 8.332 0.711 RESID 594 (Y): HA 4.683 4.683 4.717 -0.034 RESID 595 (G): N 106.446 106.446 107.301 -0.855 RESID 595 (G): CA 43.136 43.136 45.212 -2.076 RESID 595 (G): H 8.036 8.036 8.620 -0.584 RESID 596 (N): N 114.398 114.398 116.781 -2.383 RESID 596 (N): HA 4.672 4.672 5.223 -0.551 RESID 596 (N): CA 50.263 50.263 51.426 -1.163 RESID 596 (N): CB 35.429 35.429 40.471 -5.042 RESID 596 (N): H 8.520 8.520 8.267 0.253 RESID 597 (Y): N 120.716 120.716 114.969 5.747 RESID 597 (Y): HA 5.584 5.584 5.775 -0.191 RESID 597 (Y): CA 53.901 53.901 55.375 -1.474 RESID 597 (Y): CB 37.432 37.432 40.655 -3.223 RESID 597 (Y): H 8.650 8.650 8.367 0.283 RESID 598 (E): N 118.075 118.075 120.383 -2.308 RESID 598 (E): HA 4.868 4.868 4.703 0.165 RESID 598 (E): CA 51.210 51.210 54.708 -3.498 RESID 598 (E): CB 32.241 32.241 32.905 -0.664 RESID 598 (E): H 8.822 8.822 8.805 0.017 RESID 599 (E): N 122.692 122.692 122.448 0.244 RESID 599 (E): HA 5.015 5.015 4.568 0.447 RESID 599 (E): CA 52.847 52.847 57.325 -4.478 RESID 599 (E): CB 27.852 27.852 30.260 -2.408 RESID 599 (E): H 8.892 8.892 8.701 0.191 RESID 600 (V): N 125.296 125.296 124.244 1.052 RESID 600 (V): HA 4.585 4.585 4.390 0.195 RESID 600 (V): CA 56.932 56.932 60.629 -3.697 RESID 600 (V): CB 33.645 33.645 36.086 -2.441 RESID 600 (V): H 9.280 9.280 8.757 0.523 RESID 601 (L): N 123.816 123.816 125.402 -1.586 RESID 601 (L): HA 4.349 4.349 4.663 -0.314 RESID 601 (L): CA 52.625 52.625 55.937 -3.312 RESID 601 (L): CB 39.834 39.834 42.880 -3.046 RESID 601 (L): H 8.628 8.628 8.493 0.135 RESID 602 (L): N 123.131 123.131 127.642 -4.511 RESID 602 (L): HA 3.729 3.729 4.144 -0.415 RESID 602 (L): CA 55.206 55.206 58.831 -3.625 RESID 602 (L): CB 38.582 38.582 41.783 -3.201 RESID 602 (L): H 8.183 8.183 8.349 -0.166 RESID 603 (S): N 109.799 109.799 111.935 -2.136 RESID 603 (S): HA 4.228 4.228 4.286 -0.058 RESID 603 (S): CA 57.025 57.025 61.005 -3.980 RESID 603 (S): CB 59.696 59.696 62.740 -3.044 RESID 603 (S): H 7.731 7.731 8.653 -0.922 RESID 604 (N): N 120.726 120.726 119.107 1.619 RESID 604 (N): HA 5.134 5.134 4.976 0.158 RESID 604 (N): CA 49.901 49.901 53.877 -3.976 RESID 604 (N): CB 36.854 36.854 39.432 -2.578 RESID 604 (N): H 7.952 7.952 8.065 -0.113 RESID 605 (I): N 115.439 115.439 121.659 -6.220 RESID 605 (I): HA 5.011 5.011 4.565 0.446 RESID 605 (I): CA 57.761 57.761 61.861 -4.100 RESID 605 (I): CB 37.464 37.464 37.732 -0.268 RESID 605 (I): H 7.162 7.162 7.585 -0.423 RESID 606 (K): N 122.864 122.864 127.611 -4.747 RESID 606 (K): H 9.245 9.245 9.318 -0.073 RESID 607 (P): HA 4.870 4.870 4.775 0.095 RESID 607 (P): CA 59.942 59.942 63.019 -3.077 RESID 607 (P): CB 29.980 29.980 32.391 -2.410 RESID 608 (I): N 118.715 118.715 119.590 -0.875 RESID 608 (I): HA 3.910 3.910 4.099 -0.189 RESID 608 (I): CA 58.905 58.905 63.035 -4.130 RESID 608 (I): CB 34.964 34.964 38.359 -3.395 RESID 608 (I): H 8.363 8.363 8.746 -0.383 RESID 609 (L): N 124.451 124.451 115.001 9.450 RESID 609 (L): HA 4.251 4.251 4.977 -0.726 RESID 609 (L): CA 52.007 52.007 53.277 -1.270 RESID 609 (L): CB 39.827 39.827 44.313 -4.486 RESID 609 (L): H 8.034 8.034 7.577 0.457 N HA C CA CB H RESID 555 (M): ----- 0.174 ----- -4.322 -4.452 ----- RESID 556 (W): -2.128 -0.078 ----- -3.077 -1.184 -0.641 RESID 557 (K): 0.421 -0.012 ----- -4.004 ----- 0.385 RESID 558 (P): ----- -0.475 ----- -2.326 -3.423 ----- RESID 559 (G): 3.863 ----- ----- -3.128 ----- 1.206 RESID 560 (D): -0.199 -0.351 ----- -0.523 -4.529 0.199 RESID 561 (E): -1.864 0.602 ----- -4.322 0.390 -0.078 RESID 562 (C): -5.822 -0.372 ----- -3.720 -2.425 -0.161 RESID 563 (F): -4.035 0.025 ----- -1.630 -1.884 -0.238 RESID 564 (A): -5.674 0.448 ----- -2.837 -0.420 -0.294 RESID 565 (L): -4.342 -1.171 ----- -2.409 -0.097 -0.906 RESID 566 (Y): 4.159 0.238 ----- -6.159 -5.944 0.209 RESID 567 (W): 7.877 -0.761 ----- -2.499 -3.806 1.197 RESID 568 (E): -4.176 -0.812 ----- -1.505 -1.737 -2.315 RESID 569 (D): -3.299 -0.156 ----- -4.369 -2.052 -1.004 RESID 570 (N): -1.285 -0.555 ----- -2.081 -2.400 -0.276 RESID 571 (K): -1.912 -0.027 ----- -2.394 -2.753 -0.655 RESID 572 (F): -1.509 -0.371 ----- -1.683 -0.998 -0.094 RESID 573 (Y): -4.838 -0.192 ----- -2.682 -1.268 -0.661 RESID 574 (R): -0.311 -0.230 ----- -2.478 -2.451 -0.003 RESID 575 (A): 1.283 0.185 ----- -2.640 -2.177 0.223 RESID 576 (E): -6.341 0.588 ----- -3.800 0.533 -0.219 RESID 577 (V): -2.950 -0.141 ----- -2.280 -2.208 0.415 RESID 578 (E): 1.449 0.100 ----- -1.817 -3.963 0.505 RESID 579 (A): -5.274 -0.358 ----- -3.313 -1.220 -0.465 RESID 580 (L): -3.665 -0.220 ----- -3.406 -1.189 0.161 RESID 581 (H): 9.072 ----- ----- ----- ----- -0.335 RESID 582 (S): -8.459 ----- ----- ----- ----- -0.095 RESID 583 (S): ----- -0.080 ----- -2.697 -2.048 ----- RESID 584 (G): 0.019 ----- ----- -2.405 ----- -0.559 RESID 585 (M): -3.403 -0.163 ----- -2.381 -1.052 0.113 RESID 586 (T): -2.822 -1.292 ----- -3.967 -1.929 -0.389 RESID 587 (A): -0.278 -0.211 ----- -3.445 -2.706 0.122 RESID 588 (V): -3.471 0.197 ----- -2.813 -2.760 -0.060 RESID 589 (V): -1.845 0.208 ----- -4.198 -2.780 0.799 RESID 590 (K): -5.353 -0.463 ----- -3.328 -1.210 -0.139 RESID 591 (F): -0.877 -0.286 ----- -2.210 -2.692 0.060 RESID 592 (I): -0.912 -0.443 ----- -2.154 -2.467 -0.616 RESID 593 (D): 0.292 ----- ----- ----- ----- 0.711 RESID 594 (Y): ----- -0.034 ----- ----- ----- ----- RESID 595 (G): -0.855 ----- ----- -2.076 ----- -0.584 RESID 596 (N): -2.383 -0.551 ----- -1.163 -5.042 0.253 RESID 597 (Y): 5.747 -0.191 ----- -1.474 -3.223 0.283 RESID 598 (E): -2.308 0.165 ----- -3.498 -0.664 0.017 RESID 599 (E): 0.244 0.447 ----- -4.478 -2.408 0.191 RESID 600 (V): 1.052 0.195 ----- -3.697 -2.441 0.523 RESID 601 (L): -1.586 -0.314 ----- -3.312 -3.046 0.135 RESID 602 (L): -4.511 -0.415 ----- -3.625 -3.201 -0.166 RESID 603 (S): -2.136 -0.058 ----- -3.980 -3.044 -0.922 RESID 604 (N): 1.619 0.158 ----- -3.976 -2.578 -0.113 RESID 605 (I): -6.220 0.446 ----- -4.100 -0.268 -0.423 RESID 606 (K): -4.747 ----- ----- ----- ----- -0.073 RESID 607 (P): ----- 0.095 ----- -3.077 -2.410 ----- RESID 608 (I): -0.875 -0.189 ----- -4.130 -3.395 -0.383 RESID 609 (L): 9.450 -0.726 ----- -1.270 -4.486 0.457 DATA CS_STAT_INFO N RMS: 4.028 ppm Count: 51 Average Difference: 1.201 +/- 3.883 ppm DATA CS_STAT_INFO HA RMS: 0.426 ppm Count: 54 Average Difference: 0.122 +/- 0.411 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.162 ppm Count: 50 Average Difference: 2.977 +/- 1.076 ppm DATA CS_STAT_INFO CB RMS: 2.711 ppm Count: 46 Average Difference: 2.337 +/- 1.390 ppm DATA CS_STAT_INFO HN RMS: 0.584 ppm Count: 51 Average Difference: 0.104 +/- 0.580 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 554 (K): N 126.040 126.040 123.594 2.446 RESID 554 (K): H 7.684 7.684 8.157 -0.473 RESID 555 (M): HA 4.538 4.538 4.616 -0.078 RESID 555 (M): CA 51.252 51.252 54.161 -2.909 RESID 555 (M): CB 28.816 28.816 34.139 -5.322 RESID 556 (W): N 124.579 124.579 122.766 1.813 RESID 556 (W): HA 4.552 4.552 4.837 -0.285 RESID 556 (W): CA 54.260 54.260 56.571 -2.311 RESID 556 (W): CB 29.299 29.299 31.666 -2.367 RESID 556 (W): H 7.686 7.686 8.176 -0.490 RESID 557 (K): N 120.748 120.748 119.427 1.321 RESID 557 (K): HA 4.717 4.717 4.614 0.103 RESID 557 (K): CA 50.494 50.494 54.234 -3.740 RESID 557 (K): H 8.983 8.983 8.418 0.565 RESID 558 (P): HA 3.757 3.757 4.319 -0.562 RESID 558 (P): CA 60.972 60.972 63.276 -2.304 RESID 558 (P): CB 28.581 28.581 32.199 -3.618 RESID 559 (G): N 114.722 114.722 110.217 4.505 RESID 559 (G): CA 41.873 41.873 44.953 -3.080 RESID 559 (G): H 9.372 9.372 8.321 1.051 RESID 560 (D): N 121.253 121.253 121.108 0.145 RESID 560 (D): HA 4.522 4.522 4.843 -0.321 RESID 560 (D): CA 53.191 53.191 53.336 -0.145 RESID 560 (D): CB 39.229 39.229 43.083 -3.854 RESID 560 (D): H 7.875 7.875 7.615 0.260 RESID 561 (E): N 121.105 121.105 123.858 -2.753 RESID 561 (E): HA 4.822 4.822 4.209 0.613 RESID 561 (E): CA 53.057 53.057 57.107 -4.050 RESID 561 (E): CB 28.765 28.765 27.988 0.777 RESID 561 (E): H 8.543 8.543 8.529 0.014 RESID 562 (C): N 115.944 115.944 121.898 -5.954 RESID 562 (C): HA 4.854 4.854 4.497 0.357 RESID 562 (C): CA 53.649 53.649 58.526 -4.878 RESID 562 (C): CB 29.783 29.783 32.423 -2.640 RESID 562 (C): H 8.627 8.627 8.702 -0.075 RESID 563 (F): N 116.503 116.503 120.926 -4.423 RESID 563 (F): HA 5.049 5.049 5.106 -0.057 RESID 563 (F): CA 55.141 55.141 56.871 -1.730 RESID 563 (F): CB 39.077 39.077 40.425 -1.348 RESID 563 (F): H 8.936 8.936 9.002 -0.066 RESID 564 (A): N 122.486 122.486 128.690 -6.204 RESID 564 (A): HA 5.404 5.404 4.867 0.537 RESID 564 (A): CA 47.387 47.387 50.499 -3.112 RESID 564 (A): CB 21.089 21.089 20.816 0.273 RESID 564 (A): H 9.195 9.195 9.559 -0.364 RESID 565 (L): N 123.611 123.611 128.764 -5.153 RESID 565 (L): HA 3.364 3.364 4.536 -1.172 RESID 565 (L): CA 52.469 52.469 54.902 -2.433 RESID 565 (L): CB 41.189 41.189 41.598 -0.409 RESID 565 (L): H 7.362 7.362 8.292 -0.930 RESID 566 (Y): N 131.717 131.717 126.592 5.125 RESID 566 (Y): HA 4.809 4.809 4.480 0.329 RESID 566 (Y): CA 52.496 52.496 58.645 -6.149 RESID 566 (Y): CB 34.849 34.849 41.206 -6.357 RESID 566 (Y): H 9.326 9.326 8.920 0.406 RESID 567 (W): N 128.045 128.045 118.329 9.716 RESID 567 (W): HA 3.935 3.935 4.714 -0.779 RESID 567 (W): CA 55.777 55.777 58.440 -2.663 RESID 567 (W): CB 25.421 25.421 29.300 -3.879 RESID 567 (W): H 8.312 8.312 7.228 1.084 RESID 568 (E): N 116.959 116.959 122.982 -6.023 RESID 568 (E): HA 2.739 2.739 3.683 -0.944 RESID 568 (E): CA 57.063 57.063 58.529 -1.466 RESID 568 (E): CB 26.947 26.947 28.694 -1.747 RESID 568 (E): H 3.785 3.785 6.747 -2.962 RESID 569 (D): N 111.935 111.935 115.770 -3.835 RESID 569 (D): HA 4.392 4.392 4.481 -0.089 RESID 569 (D): CA 49.150 49.150 53.297 -4.146 RESID 569 (D): CB 38.739 38.739 40.078 -1.339 RESID 569 (D): H 6.511 6.511 7.787 -1.276 RESID 570 (N): N 116.485 116.485 118.172 -1.687 RESID 570 (N): HA 3.902 3.902 4.448 -0.546 RESID 570 (N): CA 52.221 52.221 54.406 -2.185 RESID 570 (N): CB 35.296 35.296 37.809 -2.513 RESID 570 (N): H 8.091 8.091 8.114 -0.023 RESID 571 (K): N 116.593 116.593 119.031 -2.438 RESID 571 (K): HA 4.362 4.362 4.307 0.055 RESID 571 (K): CA 51.825 51.825 54.461 -2.636 RESID 571 (K): CB 32.236 32.236 33.931 -1.695 RESID 571 (K): H 7.514 7.514 7.506 0.008 RESID 572 (F): N 118.347 118.347 120.182 -1.835 RESID 572 (F): HA 4.865 4.865 4.815 0.050 RESID 572 (F): CA 55.573 55.573 58.080 -2.507 RESID 572 (F): CB 38.524 38.524 39.729 -1.205 RESID 572 (F): H 8.267 8.267 8.407 -0.140 RESID 573 (Y): N 117.867 117.867 120.492 -2.625 RESID 573 (Y): HA 4.949 4.949 5.046 -0.097 RESID 573 (Y): CA 54.084 54.084 56.919 -2.835 RESID 573 (Y): CB 41.199 41.199 42.857 -1.658 RESID 573 (Y): H 8.726 8.726 9.021 -0.295 RESID 574 (R): N 122.076 122.076 121.700 0.376 RESID 574 (R): HA 4.175 4.175 4.307 -0.132 RESID 574 (R): CA 54.620 54.620 56.908 -2.288 RESID 574 (R): CB 27.772 27.772 30.095 -2.323 RESID 574 (R): H 9.110 9.110 9.047 0.063 RESID 575 (A): N 127.941 127.941 126.406 1.535 RESID 575 (A): HA 5.014 5.014 4.900 0.114 RESID 575 (A): CA 48.488 48.488 50.926 -2.438 RESID 575 (A): CB 20.693 20.693 22.585 -1.892 RESID 575 (A): H 9.307 9.307 8.992 0.315 RESID 576 (E): N 118.347 118.347 124.653 -6.306 RESID 576 (E): HA 4.973 4.973 4.246 0.727 RESID 576 (E): CA 51.193 51.193 54.868 -3.675 RESID 576 (E): CB 30.980 30.980 30.365 0.615 RESID 576 (E): H 8.267 8.267 8.626 -0.359 RESID 577 (V): N 124.034 124.034 126.882 -2.848 RESID 577 (V): HA 3.402 3.402 3.546 -0.144 RESID 577 (V): CA 62.184 62.184 64.625 -2.441 RESID 577 (V): CB 28.796 28.796 31.025 -2.229 RESID 577 (V): H 8.840 8.840 8.179 0.661 RESID 578 (E): N 131.333 131.333 130.949 0.384 RESID 578 (E): HA 4.476 4.476 4.328 0.148 RESID 578 (E): CA 54.201 54.201 56.369 -2.168 RESID 578 (E): CB 27.969 27.969 31.214 -3.245 RESID 578 (E): H 9.368 9.368 8.532 0.836 RESID 579 (A): N 117.488 117.488 121.806 -4.318 RESID 579 (A): HA 4.314 4.314 4.502 -0.188 RESID 579 (A): CA 49.142 49.142 52.209 -3.067 RESID 579 (A): CB 19.563 19.563 20.493 -0.930 RESID 579 (A): H 7.681 7.681 7.650 0.031 RESID 580 (L): N 122.399 122.399 125.212 -2.813 RESID 580 (L): HA 4.540 4.540 4.765 -0.225 RESID 580 (L): CA 50.734 50.734 54.796 -4.062 RESID 580 (L): CB 39.607 39.607 40.935 -1.328 RESID 580 (L): H 8.860 8.860 8.640 0.220 RESID 581 (H): N 123.783 123.783 120.282 3.501 RESID 581 (H): H 7.867 7.867 8.686 -0.819 RESID 582 (S): N 109.799 109.799 116.698 -6.899 RESID 582 (S): H 7.731 7.731 8.253 -0.522 RESID 583 (S): HA 4.191 4.191 4.417 -0.226 RESID 583 (S): CA 57.135 57.135 58.685 -1.550 RESID 583 (S): CB 61.202 61.202 63.201 -1.999 RESID 584 (G): N 108.532 108.532 111.364 -2.832 RESID 584 (G): CA 43.284 43.284 45.793 -2.509 RESID 584 (G): H 8.017 8.017 8.211 -0.194 RESID 585 (M): N 113.817 113.817 116.559 -2.742 RESID 585 (M): HA 4.637 4.637 4.726 -0.089 RESID 585 (M): CA 53.230 53.230 54.734 -1.504 RESID 585 (M): CB 31.595 31.595 32.666 -1.071 RESID 585 (M): H 8.057 8.057 8.052 0.005 RESID 586 (T): N 107.993 107.993 113.739 -5.746 RESID 586 (T): HA 3.936 3.936 5.228 -1.292 RESID 586 (T): CA 55.762 55.762 59.962 -4.199 RESID 586 (T): CB 70.532 70.532 71.347 -0.815 RESID 586 (T): H 7.014 7.014 7.661 -0.647 RESID 587 (A): N 122.076 122.076 121.492 0.584 RESID 587 (A): HA 4.796 4.796 4.729 0.067 RESID 587 (A): CA 47.732 47.732 50.939 -3.207 RESID 587 (A): CB 19.913 19.913 22.434 -2.521 RESID 587 (A): H 9.110 9.110 8.698 0.412 RESID 588 (V): N 120.263 120.263 121.751 -1.488 RESID 588 (V): HA 4.674 4.674 4.682 -0.008 RESID 588 (V): CA 59.314 59.314 61.833 -2.519 RESID 588 (V): CB 29.945 29.945 33.023 -3.078 RESID 588 (V): H 8.656 8.656 8.182 0.474 RESID 589 (V): N 120.768 120.768 122.180 -1.412 RESID 589 (V): HA 4.873 4.873 4.460 0.413 RESID 589 (V): CA 54.971 54.971 59.198 -4.227 RESID 589 (V): CB 31.584 31.584 33.989 -2.405 RESID 589 (V): H 9.082 9.082 8.492 0.590 RESID 590 (K): N 121.105 121.105 126.907 -5.802 RESID 590 (K): HA 4.425 4.425 4.804 -0.379 RESID 590 (K): CA 50.850 50.850 54.656 -3.806 RESID 590 (K): CB 32.552 32.552 32.756 -0.204 RESID 590 (K): H 8.534 8.534 8.391 0.143 RESID 591 (F): N 126.314 126.314 127.714 -1.400 RESID 591 (F): HA 4.325 4.325 4.661 -0.336 RESID 591 (F): CA 57.189 57.189 58.816 -1.627 RESID 591 (F): CB 35.700 35.700 37.187 -1.487 RESID 591 (F): H 8.511 8.511 8.228 0.283 RESID 592 (I): N 124.308 124.308 123.309 0.999 RESID 592 (I): HA 3.475 3.475 3.639 -0.164 RESID 592 (I): CA 61.510 61.510 64.210 -2.700 RESID 592 (I): CB 35.178 35.178 37.367 -2.189 RESID 592 (I): H 7.677 7.677 8.095 -0.418 RESID 593 (D): N 119.217 119.217 117.933 1.284 RESID 593 (D): H 9.043 9.043 8.225 0.818 RESID 594 (Y): HA 4.683 4.683 4.578 0.105 RESID 595 (G): N 106.446 106.446 106.609 -0.163 RESID 595 (G): CA 43.136 43.136 45.276 -2.140 RESID 595 (G): H 8.036 8.036 8.701 -0.665 RESID 596 (N): N 114.398 114.398 116.922 -2.524 RESID 596 (N): HA 4.672 4.672 5.276 -0.604 RESID 596 (N): CA 50.263 50.263 51.874 -1.611 RESID 596 (N): CB 35.429 35.429 41.570 -6.141 RESID 596 (N): H 8.520 8.520 8.180 0.340 RESID 597 (Y): N 120.716 120.716 114.589 6.127 RESID 597 (Y): HA 5.584 5.584 5.676 -0.092 RESID 597 (Y): CA 53.901 53.901 55.710 -1.809 RESID 597 (Y): CB 37.432 37.432 41.522 -4.090 RESID 597 (Y): H 8.650 8.650 8.167 0.483 RESID 598 (E): N 118.075 118.075 118.008 0.067 RESID 598 (E): HA 4.868 4.868 4.569 0.299 RESID 598 (E): CA 51.210 51.210 54.900 -3.690 RESID 598 (E): CB 32.241 32.241 32.425 -0.183 RESID 598 (E): H 8.822 8.822 8.676 0.146 RESID 599 (E): N 122.692 122.692 121.212 1.480 RESID 599 (E): HA 5.015 5.015 4.845 0.170 RESID 599 (E): CA 52.847 52.847 56.603 -3.756 RESID 599 (E): CB 27.852 27.852 30.010 -2.158 RESID 599 (E): H 8.892 8.892 8.632 0.260 RESID 600 (V): N 125.296 125.296 122.251 3.045 RESID 600 (V): HA 4.585 4.585 4.434 0.151 RESID 600 (V): CA 56.932 56.932 60.583 -3.651 RESID 600 (V): CB 33.645 33.645 35.792 -2.147 RESID 600 (V): H 9.280 9.280 8.764 0.516 RESID 601 (L): N 123.816 123.816 125.956 -2.140 RESID 601 (L): HA 4.349 4.349 4.608 -0.259 RESID 601 (L): CA 52.625 52.625 56.366 -3.741 RESID 601 (L): CB 39.834 39.834 42.532 -2.698 RESID 601 (L): H 8.628 8.628 8.650 -0.022 RESID 602 (L): N 123.131 123.131 127.794 -4.663 RESID 602 (L): HA 3.729 3.729 4.145 -0.416 RESID 602 (L): CA 55.206 55.206 59.269 -4.063 RESID 602 (L): CB 38.582 38.582 41.811 -3.229 RESID 602 (L): H 8.183 8.183 8.635 -0.452 RESID 603 (S): N 109.799 109.799 109.685 0.114 RESID 603 (S): HA 4.228 4.228 4.391 -0.163 RESID 603 (S): CA 57.025 57.025 59.914 -2.889 RESID 603 (S): CB 59.696 59.696 62.166 -2.470 RESID 603 (S): H 7.731 7.731 8.654 -0.923 RESID 604 (N): N 120.726 120.726 118.032 2.694 RESID 604 (N): HA 5.134 5.134 5.115 0.019 RESID 604 (N): CA 49.901 49.901 53.405 -3.504 RESID 604 (N): CB 36.854 36.854 40.338 -3.484 RESID 604 (N): H 7.952 7.952 8.031 -0.079 RESID 605 (I): N 115.439 115.439 122.118 -6.679 RESID 605 (I): HA 5.011 5.011 4.560 0.451 RESID 605 (I): CA 57.761 57.761 62.559 -4.798 RESID 605 (I): CB 37.464 37.464 37.911 -0.447 RESID 605 (I): H 7.162 7.162 8.225 -1.063 RESID 606 (K): N 122.864 122.864 127.437 -4.573 RESID 606 (K): H 9.245 9.245 9.279 -0.034 RESID 607 (P): HA 4.870 4.870 4.789 0.081 RESID 607 (P): CA 59.942 59.942 63.134 -3.192 RESID 607 (P): CB 29.980 29.980 32.375 -2.395 RESID 608 (I): N 118.715 118.715 120.020 -1.305 RESID 608 (I): HA 3.910 3.910 4.379 -0.469 RESID 608 (I): CA 58.905 58.905 62.395 -3.490 RESID 608 (I): CB 34.964 34.964 38.803 -3.839 RESID 608 (I): H 8.363 8.363 8.647 -0.284 RESID 609 (L): N 124.451 124.451 120.363 4.088 RESID 609 (L): HA 4.251 4.251 4.562 -0.311 RESID 609 (L): CA 52.007 52.007 54.395 -2.388 RESID 609 (L): CB 39.827 39.827 41.574 -1.747 RESID 609 (L): H 8.034 8.034 7.887 0.147 N HA C CA CB H RESID 555 (M): ----- -0.078 ----- -2.909 -5.322 ----- RESID 556 (W): 1.813 -0.285 ----- -2.311 -2.367 -0.490 RESID 557 (K): 1.321 0.103 ----- -3.740 ----- 0.565 RESID 558 (P): ----- -0.562 ----- -2.304 -3.618 ----- RESID 559 (G): 4.505 ----- ----- -3.080 ----- 1.051 RESID 560 (D): 0.145 -0.321 ----- -0.145 -3.854 0.260 RESID 561 (E): -2.753 0.613 ----- -4.050 0.777 0.014 RESID 562 (C): -5.954 0.357 ----- -4.878 -2.640 -0.075 RESID 563 (F): -4.423 -0.057 ----- -1.730 -1.348 -0.066 RESID 564 (A): -6.204 0.537 ----- -3.112 0.273 -0.364 RESID 565 (L): -5.153 -1.172 ----- -2.433 -0.409 -0.930 RESID 566 (Y): 5.125 0.329 ----- -6.149 -6.357 0.406 RESID 567 (W): 9.716 -0.779 ----- -2.663 -3.879 1.084 RESID 568 (E): -6.023 -0.944 ----- -1.466 -1.747 -2.962 RESID 569 (D): -3.835 -0.089 ----- -4.146 -1.339 -1.276 RESID 570 (N): -1.687 -0.546 ----- -2.185 -2.513 -0.023 RESID 571 (K): -2.438 0.055 ----- -2.636 -1.695 0.008 RESID 572 (F): -1.835 0.050 ----- -2.507 -1.205 -0.140 RESID 573 (Y): -2.625 -0.097 ----- -2.835 -1.658 -0.295 RESID 574 (R): 0.376 -0.132 ----- -2.288 -2.323 0.063 RESID 575 (A): 1.535 0.114 ----- -2.438 -1.892 0.315 RESID 576 (E): -6.306 0.727 ----- -3.675 0.615 -0.359 RESID 577 (V): -2.848 -0.144 ----- -2.441 -2.229 0.661 RESID 578 (E): 0.384 0.148 ----- -2.168 -3.245 0.836 RESID 579 (A): -4.318 -0.188 ----- -3.067 -0.930 0.031 RESID 580 (L): -2.813 -0.225 ----- -4.062 -1.328 0.220 RESID 581 (H): 3.501 ----- ----- ----- ----- -0.819 RESID 582 (S): -6.899 ----- ----- ----- ----- -0.522 RESID 583 (S): ----- -0.226 ----- -1.550 -1.999 ----- RESID 584 (G): -2.832 ----- ----- -2.509 ----- -0.194 RESID 585 (M): -2.742 -0.089 ----- -1.504 -1.071 0.005 RESID 586 (T): -5.746 -1.292 ----- -4.199 -0.815 -0.647 RESID 587 (A): 0.584 0.067 ----- -3.207 -2.521 0.412 RESID 588 (V): -1.488 -0.008 ----- -2.519 -3.078 0.474 RESID 589 (V): -1.412 0.413 ----- -4.227 -2.405 0.590 RESID 590 (K): -5.802 -0.379 ----- -3.806 -0.204 0.143 RESID 591 (F): -1.400 -0.336 ----- -1.627 -1.487 0.283 RESID 592 (I): 0.999 -0.164 ----- -2.700 -2.189 -0.418 RESID 593 (D): 1.284 ----- ----- ----- ----- 0.818 RESID 594 (Y): ----- 0.105 ----- ----- ----- ----- RESID 595 (G): -0.163 ----- ----- -2.140 ----- -0.665 RESID 596 (N): -2.524 -0.604 ----- -1.611 -6.141 0.340 RESID 597 (Y): 6.127 -0.092 ----- -1.809 -4.090 0.483 RESID 598 (E): 0.067 0.299 ----- -3.690 -0.183 0.146 RESID 599 (E): 1.480 0.170 ----- -3.756 -2.158 0.260 RESID 600 (V): 3.045 0.151 ----- -3.651 -2.147 0.516 RESID 601 (L): -2.140 -0.259 ----- -3.741 -2.698 -0.022 RESID 602 (L): -4.663 -0.416 ----- -4.063 -3.229 -0.452 RESID 603 (S): 0.114 -0.163 ----- -2.889 -2.470 -0.923 RESID 604 (N): 2.694 0.019 ----- -3.504 -3.484 -0.079 RESID 605 (I): -6.679 0.451 ----- -4.798 -0.447 -1.063 RESID 606 (K): -4.573 ----- ----- ----- ----- -0.034 RESID 607 (P): ----- 0.081 ----- -3.192 -2.395 ----- RESID 608 (I): -1.305 -0.469 ----- -3.490 -3.839 -0.284 RESID 609 (L): 4.088 -0.311 ----- -2.388 -1.747 0.147 DATA CS_STAT_INFO N RMS: 3.837 ppm Count: 51 Average Difference: 1.142 +/- 3.700 ppm DATA CS_STAT_INFO HA RMS: 0.423 ppm Count: 54 Average Difference: 0.086 +/- 0.418 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.144 ppm Count: 50 Average Difference: 2.960 +/- 1.071 ppm DATA CS_STAT_INFO CB RMS: 2.681 ppm Count: 46 Average Difference: 2.196 +/- 1.554 ppm DATA CS_STAT_INFO HN RMS: 0.668 ppm Count: 51 Average Difference: 0.068 +/- 0.671 ppm