For BMRB entry 25307: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 642 (R): N 121.900 121.900 120.682 1.218 RESID 642 (R): H 8.390 8.390 8.315 0.075 RESID 643 (Q): N 121.300 121.300 122.291 -0.991 RESID 643 (Q): H 8.410 8.410 8.402 0.008 RESID 644 (K): N 122.900 122.900 122.055 0.845 RESID 644 (K): H 8.400 8.400 8.285 0.115 RESID 645 (T): N 115.800 115.800 113.496 2.304 RESID 645 (T): H 8.160 8.160 7.555 0.605 RESID 646 (R): N 124.900 124.900 123.350 1.550 RESID 646 (R): H 8.410 8.410 8.420 -0.010 RESID 648 (R): N 122.200 122.200 121.893 0.307 RESID 648 (R): H 8.600 8.600 8.421 0.179 RESID 649 (T): N 114.700 114.700 117.040 -2.340 RESID 649 (T): H 8.250 8.250 8.080 0.170 RESID 650 (K): N 124.300 124.300 121.620 2.680 RESID 650 (K): H 8.120 8.120 8.568 -0.448 RESID 651 (I): N 124.100 124.100 117.617 6.483 RESID 651 (I): H 8.300 8.300 7.982 0.318 RESID 652 (S): N 124.800 124.800 120.817 3.983 RESID 652 (S): H 8.730 8.730 8.205 0.525 RESID 653 (V): N 120.100 120.100 123.683 -3.583 RESID 653 (V): H 8.640 8.640 8.621 0.019 RESID 654 (E): N 121.300 121.300 120.376 0.924 RESID 654 (E): H 8.710 8.710 8.725 -0.015 RESID 655 (A): N 123.700 123.700 121.590 2.110 RESID 655 (A): H 7.980 7.980 8.003 -0.023 RESID 656 (L): N 118.900 118.900 119.925 -1.025 RESID 656 (L): H 8.560 8.560 8.214 0.345 RESID 657 (G): N 105.500 105.500 107.063 -1.563 RESID 657 (G): H 7.810 7.810 8.150 -0.340 RESID 658 (I): N 124.200 124.200 122.070 2.130 RESID 658 (I): H 7.430 7.430 7.382 0.048 RESID 659 (L): N 122.600 122.600 120.705 1.895 RESID 659 (L): H 8.370 8.370 7.966 0.404 RESID 660 (Q): N 117.700 117.700 118.207 -0.507 RESID 660 (Q): H 8.850 8.850 8.436 0.414 RESID 661 (S): N 116.800 116.800 115.350 1.450 RESID 661 (S): H 8.070 8.070 7.654 0.416 RESID 662 (F): N 123.800 123.800 122.331 1.469 RESID 662 (F): H 8.140 8.140 7.918 0.222 RESID 663 (I): N 120.800 120.800 119.289 1.511 RESID 663 (I): H 8.410 8.410 7.351 1.059 RESID 664 (Q): N 117.500 117.500 119.086 -1.586 RESID 664 (Q): H 7.750 7.750 7.892 -0.142 RESID 665 (D): N 117.600 117.600 118.617 -1.017 RESID 665 (D): H 8.150 8.150 8.070 0.080 RESID 666 (V): N 120.300 120.300 117.725 2.575 RESID 666 (V): H 8.480 8.480 7.932 0.548 RESID 667 (G): N 109.700 109.700 105.423 4.277 RESID 667 (G): H 7.880 7.880 7.564 0.316 RESID 668 (L): N 114.100 114.100 122.000 -7.900 RESID 668 (L): H 8.050 8.050 8.255 -0.205 RESID 669 (Y): N 117.500 117.500 118.770 -1.270 RESID 669 (Y): H 8.450 8.450 7.896 0.554 RESID 671 (D): N 121.400 121.400 119.384 2.016 RESID 671 (D): H 8.320 8.320 8.089 0.231 RESID 672 (E): N 118.100 118.100 120.619 -2.519 RESID 672 (E): H 8.460 8.460 8.621 -0.161 RESID 673 (E): N 119.900 119.900 118.801 1.099 RESID 673 (E): H 8.230 8.230 8.743 -0.513 RESID 674 (A): N 124.700 124.700 122.711 1.989 RESID 674 (A): H 8.350 8.350 8.092 0.258 RESID 675 (I): N 118.100 118.100 118.470 -0.370 RESID 675 (I): H 8.220 8.220 7.963 0.257 RESID 676 (Q): N 120.100 120.100 119.206 0.894 RESID 676 (Q): H 8.170 8.170 7.858 0.312 RESID 677 (T): N 118.600 118.600 116.953 1.647 RESID 677 (T): H 8.530 8.530 7.857 0.673 RESID 678 (L): N 122.800 122.800 121.982 0.818 RESID 678 (L): H 8.480 8.480 8.358 0.122 RESID 679 (S): N 113.500 113.500 115.326 -1.826 RESID 679 (S): H 8.320 8.320 8.692 -0.372 RESID 680 (A): N 121.500 121.500 123.979 -2.479 RESID 680 (A): H 7.860 7.860 7.353 0.507 RESID 681 (Q): N 118.100 118.100 118.323 -0.223 RESID 681 (Q): H 8.450 8.450 7.781 0.669 RESID 682 (L): N 114.800 114.800 117.620 -2.820 RESID 682 (L): H 8.150 8.150 8.218 -0.068 RESID 683 (D): N 119.600 119.600 116.805 2.795 RESID 683 (D): H 7.830 7.830 7.582 0.248 RESID 684 (L): N 117.100 117.100 118.953 -1.853 RESID 684 (L): H 7.660 7.660 7.584 0.076 RESID 686 (K): N 123.600 123.600 118.377 5.223 RESID 686 (K): H 8.960 8.960 8.268 0.692 RESID 687 (Y): N 114.200 114.200 117.905 -3.705 RESID 687 (Y): H 8.150 8.150 8.150 0.000 RESID 688 (T): N 118.500 118.500 115.516 2.984 RESID 688 (T): H 6.970 6.970 7.698 -0.728 RESID 689 (I): N 122.100 122.100 121.370 0.730 RESID 689 (I): H 7.280 7.280 7.426 -0.146 RESID 690 (I): N 120.400 120.400 121.051 -0.651 RESID 690 (I): H 8.630 8.630 7.715 0.915 RESID 691 (K): N 119.600 119.600 119.560 0.040 RESID 691 (K): H 8.010 8.010 8.376 -0.366 RESID 692 (F): N 120.300 120.300 121.735 -1.435 RESID 692 (F): H 7.820 7.820 7.883 -0.063 RESID 693 (F): N 118.200 118.200 117.530 0.670 RESID 693 (F): H 8.110 8.110 8.522 -0.412 RESID 694 (Q): N 119.300 119.300 119.356 -0.056 RESID 694 (Q): H 8.550 8.550 8.474 0.076 RESID 695 (N): N 118.900 118.900 117.613 1.287 RESID 695 (N): H 8.560 8.560 8.184 0.376 RESID 696 (Q): N 119.700 119.700 119.181 0.519 RESID 696 (Q): H 8.020 8.020 7.867 0.153 RESID 697 (R): N 118.300 118.300 118.979 -0.679 RESID 697 (R): H 8.240 8.240 8.129 0.111 RESID 698 (Y): N 120.300 120.300 118.005 2.295 RESID 698 (Y): H 7.930 7.930 7.917 0.013 RESID 699 (Y): N 120.100 120.100 122.363 -2.263 RESID 699 (Y): H 8.290 8.290 7.610 0.680 RESID 700 (L): N 119.800 119.800 116.970 2.830 RESID 700 (L): H 8.100 8.100 7.709 0.391 RESID 701 (K): N 118.600 118.600 118.119 0.481 RESID 701 (K): H 7.750 7.750 7.462 0.288 RESID 702 (H): N 115.700 115.700 115.651 0.049 RESID 702 (H): H 7.810 7.810 8.320 -0.510 RESID 703 (H): N 117.800 117.800 117.414 0.386 RESID 703 (H): H 8.150 8.150 7.728 0.422 RESID 704 (G): N 109.300 109.300 111.840 -2.540 RESID 704 (G): H 8.270 8.270 8.717 -0.447 RESID 705 (K): N 119.800 119.800 120.372 -0.572 RESID 705 (K): H 8.060 8.060 7.757 0.303 RESID 706 (L): N 123.000 123.000 124.585 -1.585 RESID 706 (L): H 8.250 8.250 8.363 -0.113 N HA C CA CB H RESID 643 (Q): -0.991 ----- ----- ----- ----- 0.008 RESID 644 (K): 0.845 ----- ----- ----- ----- 0.115 RESID 645 (T): 2.304 ----- ----- ----- ----- 0.605 RESID 646 (R): 1.550 ----- ----- ----- ----- -0.010 RESID 648 (R): 0.307 ----- ----- ----- ----- 0.179 RESID 649 (T): -2.340 ----- ----- ----- ----- 0.170 RESID 650 (K): 2.680 ----- ----- ----- ----- -0.448 RESID 651 (I): 6.483 ----- ----- ----- ----- 0.318 RESID 652 (S): 3.983 ----- ----- ----- ----- 0.525 RESID 653 (V): -3.583 ----- ----- ----- ----- 0.019 RESID 654 (E): 0.924 ----- ----- ----- ----- -0.015 RESID 655 (A): 2.110 ----- ----- ----- ----- -0.023 RESID 656 (L): -1.025 ----- ----- ----- ----- 0.345 RESID 657 (G): -1.563 ----- ----- ----- ----- -0.340 RESID 658 (I): 2.130 ----- ----- ----- ----- 0.048 RESID 659 (L): 1.895 ----- ----- ----- ----- 0.404 RESID 660 (Q): -0.507 ----- ----- ----- ----- 0.414 RESID 661 (S): 1.450 ----- ----- ----- ----- 0.416 RESID 662 (F): 1.469 ----- ----- ----- ----- 0.222 RESID 663 (I): 1.511 ----- ----- ----- ----- 1.059 RESID 664 (Q): -1.586 ----- ----- ----- ----- -0.142 RESID 665 (D): -1.017 ----- ----- ----- ----- 0.080 RESID 666 (V): 2.575 ----- ----- ----- ----- 0.548 RESID 667 (G): 4.277 ----- ----- ----- ----- 0.316 RESID 668 (L): -7.900 ----- ----- ----- ----- -0.205 RESID 669 (Y): -1.270 ----- ----- ----- ----- 0.554 RESID 671 (D): 2.016 ----- ----- ----- ----- 0.231 RESID 672 (E): -2.519 ----- ----- ----- ----- -0.161 RESID 673 (E): 1.099 ----- ----- ----- ----- -0.513 RESID 674 (A): 1.989 ----- ----- ----- ----- 0.258 RESID 675 (I): -0.370 ----- ----- ----- ----- 0.257 RESID 676 (Q): 0.894 ----- ----- ----- ----- 0.312 RESID 677 (T): 1.647 ----- ----- ----- ----- 0.673 RESID 678 (L): 0.818 ----- ----- ----- ----- 0.122 RESID 679 (S): -1.826 ----- ----- ----- ----- -0.372 RESID 680 (A): -2.479 ----- ----- ----- ----- 0.507 RESID 681 (Q): -0.223 ----- ----- ----- ----- 0.669 RESID 682 (L): -2.820 ----- ----- ----- ----- -0.068 RESID 683 (D): 2.795 ----- ----- ----- ----- 0.248 RESID 684 (L): -1.853 ----- ----- ----- ----- 0.076 RESID 686 (K): 5.223 ----- ----- ----- ----- 0.692 RESID 687 (Y): -3.705 ----- ----- ----- ----- 0.000 RESID 688 (T): 2.984 ----- ----- ----- ----- -0.728 RESID 689 (I): 0.730 ----- ----- ----- ----- -0.146 RESID 690 (I): -0.651 ----- ----- ----- ----- 0.915 RESID 691 (K): 0.040 ----- ----- ----- ----- -0.366 RESID 692 (F): -1.435 ----- ----- ----- ----- -0.063 RESID 693 (F): 0.670 ----- ----- ----- ----- -0.412 RESID 694 (Q): -0.056 ----- ----- ----- ----- 0.076 RESID 695 (N): 1.287 ----- ----- ----- ----- 0.376 RESID 696 (Q): 0.519 ----- ----- ----- ----- 0.153 RESID 697 (R): -0.679 ----- ----- ----- ----- 0.111 RESID 698 (Y): 2.295 ----- ----- ----- ----- 0.013 RESID 699 (Y): -2.263 ----- ----- ----- ----- 0.680 RESID 700 (L): 2.830 ----- ----- ----- ----- 0.391 RESID 701 (K): 0.481 ----- ----- ----- ----- 0.288 RESID 702 (H): 0.049 ----- ----- ----- ----- -0.510 RESID 703 (H): 0.386 ----- ----- ----- ----- 0.422 RESID 704 (G): -2.540 ----- ----- ----- ----- -0.447 RESID 705 (K): -0.572 ----- ----- ----- ----- 0.303 RESID 706 (L): -1.585 ----- ----- ----- ----- -0.113 DATA CS_STAT_INFO N RMS: 2.352 ppm Count: 62 Average Difference: -0.308 +/- 2.351 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.391 ppm Count: 62 Average Difference: -0.147 +/- 0.365 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 642 (R): N 121.900 121.900 119.602 2.298 RESID 642 (R): H 8.390 8.390 8.399 -0.009 RESID 643 (Q): N 121.300 121.300 120.995 0.305 RESID 643 (Q): H 8.410 8.410 8.326 0.084 RESID 644 (K): N 122.900 122.900 127.260 -4.360 RESID 644 (K): H 8.400 8.400 8.522 -0.122 RESID 645 (T): N 115.800 115.800 115.335 0.465 RESID 645 (T): H 8.160 8.160 8.282 -0.122 RESID 646 (R): N 124.900 124.900 127.142 -2.242 RESID 646 (R): H 8.410 8.410 8.604 -0.194 RESID 648 (R): N 122.200 122.200 118.302 3.898 RESID 648 (R): H 8.600 8.600 7.651 0.949 RESID 649 (T): N 114.700 114.700 115.309 -0.609 RESID 649 (T): H 8.250 8.250 8.300 -0.050 RESID 650 (K): N 124.300 124.300 120.496 3.804 RESID 650 (K): H 8.120 8.120 7.795 0.325 RESID 651 (I): N 124.100 124.100 119.712 4.388 RESID 651 (I): H 8.300 8.300 8.348 -0.048 RESID 652 (S): N 124.800 124.800 120.558 4.242 RESID 652 (S): H 8.730 8.730 8.218 0.512 RESID 653 (V): N 120.100 120.100 123.447 -3.347 RESID 653 (V): H 8.640 8.640 8.724 -0.084 RESID 654 (E): N 121.300 121.300 119.905 1.395 RESID 654 (E): H 8.710 8.710 8.829 -0.119 RESID 655 (A): N 123.700 123.700 121.807 1.893 RESID 655 (A): H 7.980 7.980 7.433 0.547 RESID 656 (L): N 118.900 118.900 119.642 -0.742 RESID 656 (L): H 8.560 8.560 7.619 0.941 RESID 657 (G): N 105.500 105.500 107.320 -1.820 RESID 657 (G): H 7.810 7.810 8.503 -0.693 RESID 658 (I): N 124.200 124.200 122.446 1.754 RESID 658 (I): H 7.430 7.430 7.356 0.074 RESID 659 (L): N 122.600 122.600 120.171 2.429 RESID 659 (L): H 8.370 8.370 7.765 0.605 RESID 660 (Q): N 117.700 117.700 118.199 -0.499 RESID 660 (Q): H 8.850 8.850 8.563 0.287 RESID 661 (S): N 116.800 116.800 114.760 2.040 RESID 661 (S): H 8.070 8.070 7.705 0.365 RESID 662 (F): N 123.800 123.800 122.878 0.922 RESID 662 (F): H 8.140 8.140 7.468 0.672 RESID 663 (I): N 120.800 120.800 119.494 1.306 RESID 663 (I): H 8.410 8.410 7.725 0.685 RESID 664 (Q): N 117.500 117.500 118.100 -0.600 RESID 664 (Q): H 7.750 7.750 7.652 0.098 RESID 665 (D): N 117.600 117.600 118.833 -1.233 RESID 665 (D): H 8.150 8.150 7.866 0.284 RESID 666 (V): N 120.300 120.300 118.392 1.908 RESID 666 (V): H 8.480 8.480 7.687 0.793 RESID 667 (G): N 109.700 109.700 104.406 5.294 RESID 667 (G): H 7.880 7.880 7.440 0.440 RESID 668 (L): N 114.100 114.100 119.286 -5.186 RESID 668 (L): H 8.050 8.050 7.991 0.059 RESID 669 (Y): N 117.500 117.500 120.671 -3.171 RESID 669 (Y): H 8.450 8.450 8.050 0.400 RESID 671 (D): N 121.400 121.400 116.985 4.415 RESID 671 (D): H 8.320 8.320 8.195 0.125 RESID 672 (E): N 118.100 118.100 121.076 -2.976 RESID 672 (E): H 8.460 8.460 8.705 -0.245 RESID 673 (E): N 119.900 119.900 117.195 2.705 RESID 673 (E): H 8.230 8.230 8.893 -0.663 RESID 674 (A): N 124.700 124.700 123.176 1.524 RESID 674 (A): H 8.350 8.350 7.810 0.540 RESID 675 (I): N 118.100 118.100 118.739 -0.639 RESID 675 (I): H 8.220 8.220 8.573 -0.353 RESID 676 (Q): N 120.100 120.100 118.451 1.649 RESID 676 (Q): H 8.170 8.170 7.788 0.382 RESID 677 (T): N 118.600 118.600 117.196 1.404 RESID 677 (T): H 8.530 8.530 7.574 0.956 RESID 678 (L): N 122.800 122.800 121.681 1.119 RESID 678 (L): H 8.480 8.480 8.465 0.015 RESID 679 (S): N 113.500 113.500 115.669 -2.169 RESID 679 (S): H 8.320 8.320 8.358 -0.038 RESID 680 (A): N 121.500 121.500 123.077 -1.577 RESID 680 (A): H 7.860 7.860 7.358 0.502 RESID 681 (Q): N 118.100 118.100 118.240 -0.140 RESID 681 (Q): H 8.450 8.450 7.615 0.835 RESID 682 (L): N 114.800 114.800 116.592 -1.792 RESID 682 (L): H 8.150 8.150 8.116 0.034 RESID 683 (D): N 119.600 119.600 114.666 4.934 RESID 683 (D): H 7.830 7.830 7.965 -0.135 RESID 684 (L): N 117.100 117.100 119.382 -2.282 RESID 684 (L): H 7.660 7.660 7.432 0.228 RESID 686 (K): N 123.600 123.600 119.425 4.175 RESID 686 (K): H 8.960 8.960 8.253 0.707 RESID 687 (Y): N 114.200 114.200 117.236 -3.036 RESID 687 (Y): H 8.150 8.150 7.960 0.190 RESID 688 (T): N 118.500 118.500 116.439 2.061 RESID 688 (T): H 6.970 6.970 7.768 -0.798 RESID 689 (I): N 122.100 122.100 121.374 0.726 RESID 689 (I): H 7.280 7.280 7.370 -0.090 RESID 690 (I): N 120.400 120.400 120.404 -0.004 RESID 690 (I): H 8.630 8.630 7.737 0.893 RESID 691 (K): N 119.600 119.600 119.585 0.015 RESID 691 (K): H 8.010 8.010 8.233 -0.223 RESID 692 (F): N 120.300 120.300 122.186 -1.886 RESID 692 (F): H 7.820 7.820 8.030 -0.210 RESID 693 (F): N 118.200 118.200 117.451 0.749 RESID 693 (F): H 8.110 8.110 8.707 -0.597 RESID 694 (Q): N 119.300 119.300 118.056 1.244 RESID 694 (Q): H 8.550 8.550 7.881 0.669 RESID 695 (N): N 118.900 118.900 118.727 0.173 RESID 695 (N): H 8.560 8.560 8.105 0.455 RESID 696 (Q): N 119.700 119.700 118.783 0.917 RESID 696 (Q): H 8.020 8.020 7.703 0.317 RESID 697 (R): N 118.300 118.300 119.606 -1.306 RESID 697 (R): H 8.240 8.240 7.605 0.635 RESID 698 (Y): N 120.300 120.300 119.616 0.684 RESID 698 (Y): H 7.930 7.930 8.157 -0.227 RESID 699 (Y): N 120.100 120.100 120.268 -0.168 RESID 699 (Y): H 8.290 8.290 8.645 -0.355 RESID 700 (L): N 119.800 119.800 118.139 1.661 RESID 700 (L): H 8.100 8.100 7.634 0.466 RESID 701 (K): N 118.600 118.600 118.240 0.360 RESID 701 (K): H 7.750 7.750 7.727 0.023 RESID 702 (H): N 115.700 115.700 117.299 -1.599 RESID 702 (H): H 7.810 7.810 8.680 -0.870 RESID 703 (H): N 117.800 117.800 115.090 2.710 RESID 703 (H): H 8.150 8.150 7.754 0.396 RESID 704 (G): N 109.300 109.300 109.029 0.271 RESID 704 (G): H 8.270 8.270 8.552 -0.282 RESID 705 (K): N 119.800 119.800 119.647 0.153 RESID 705 (K): H 8.060 8.060 7.321 0.739 RESID 706 (L): N 123.000 123.000 126.449 -3.449 RESID 706 (L): H 8.250 8.250 8.778 -0.528 N HA C CA CB H RESID 643 (Q): 0.305 ----- ----- ----- ----- 0.084 RESID 644 (K): -4.360 ----- ----- ----- ----- -0.122 RESID 645 (T): 0.465 ----- ----- ----- ----- -0.122 RESID 646 (R): -2.242 ----- ----- ----- ----- -0.194 RESID 648 (R): 3.898 ----- ----- ----- ----- 0.949 RESID 649 (T): -0.609 ----- ----- ----- ----- -0.050 RESID 650 (K): 3.804 ----- ----- ----- ----- 0.325 RESID 651 (I): 4.388 ----- ----- ----- ----- -0.048 RESID 652 (S): 4.242 ----- ----- ----- ----- 0.512 RESID 653 (V): -3.347 ----- ----- ----- ----- -0.084 RESID 654 (E): 1.395 ----- ----- ----- ----- -0.119 RESID 655 (A): 1.893 ----- ----- ----- ----- 0.547 RESID 656 (L): -0.742 ----- ----- ----- ----- 0.941 RESID 657 (G): -1.820 ----- ----- ----- ----- -0.693 RESID 658 (I): 1.754 ----- ----- ----- ----- 0.074 RESID 659 (L): 2.429 ----- ----- ----- ----- 0.605 RESID 660 (Q): -0.499 ----- ----- ----- ----- 0.287 RESID 661 (S): 2.040 ----- ----- ----- ----- 0.365 RESID 662 (F): 0.922 ----- ----- ----- ----- 0.672 RESID 663 (I): 1.306 ----- ----- ----- ----- 0.685 RESID 664 (Q): -0.600 ----- ----- ----- ----- 0.098 RESID 665 (D): -1.233 ----- ----- ----- ----- 0.284 RESID 666 (V): 1.908 ----- ----- ----- ----- 0.793 RESID 667 (G): 5.294 ----- ----- ----- ----- 0.440 RESID 668 (L): -5.186 ----- ----- ----- ----- 0.059 RESID 669 (Y): -3.171 ----- ----- ----- ----- 0.400 RESID 671 (D): 4.415 ----- ----- ----- ----- 0.125 RESID 672 (E): -2.976 ----- ----- ----- ----- -0.245 RESID 673 (E): 2.705 ----- ----- ----- ----- -0.663 RESID 674 (A): 1.524 ----- ----- ----- ----- 0.540 RESID 675 (I): -0.639 ----- ----- ----- ----- -0.353 RESID 676 (Q): 1.649 ----- ----- ----- ----- 0.382 RESID 677 (T): 1.404 ----- ----- ----- ----- 0.956 RESID 678 (L): 1.119 ----- ----- ----- ----- 0.015 RESID 679 (S): -2.169 ----- ----- ----- ----- -0.038 RESID 680 (A): -1.577 ----- ----- ----- ----- 0.502 RESID 681 (Q): -0.140 ----- ----- ----- ----- 0.835 RESID 682 (L): -1.792 ----- ----- ----- ----- 0.034 RESID 683 (D): 4.934 ----- ----- ----- ----- -0.135 RESID 684 (L): -2.282 ----- ----- ----- ----- 0.228 RESID 686 (K): 4.175 ----- ----- ----- ----- 0.707 RESID 687 (Y): -3.036 ----- ----- ----- ----- 0.190 RESID 688 (T): 2.061 ----- ----- ----- ----- -0.798 RESID 689 (I): 0.726 ----- ----- ----- ----- -0.090 RESID 690 (I): -0.004 ----- ----- ----- ----- 0.893 RESID 691 (K): 0.015 ----- ----- ----- ----- -0.223 RESID 692 (F): -1.886 ----- ----- ----- ----- -0.210 RESID 693 (F): 0.749 ----- ----- ----- ----- -0.597 RESID 694 (Q): 1.244 ----- ----- ----- ----- 0.669 RESID 695 (N): 0.173 ----- ----- ----- ----- 0.455 RESID 696 (Q): 0.917 ----- ----- ----- ----- 0.317 RESID 697 (R): -1.306 ----- ----- ----- ----- 0.635 RESID 698 (Y): 0.684 ----- ----- ----- ----- -0.227 RESID 699 (Y): -0.168 ----- ----- ----- ----- -0.355 RESID 700 (L): 1.661 ----- ----- ----- ----- 0.466 RESID 701 (K): 0.360 ----- ----- ----- ----- 0.023 RESID 702 (H): -1.599 ----- ----- ----- ----- -0.870 RESID 703 (H): 2.710 ----- ----- ----- ----- 0.396 RESID 704 (G): 0.271 ----- ----- ----- ----- -0.282 RESID 705 (K): 0.153 ----- ----- ----- ----- 0.739 RESID 706 (L): -3.449 ----- ----- ----- ----- -0.528 DATA CS_STAT_INFO N RMS: 2.387 ppm Count: 62 Average Difference: -0.406 +/- 2.371 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.482 ppm Count: 62 Average Difference: -0.164 +/- 0.457 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 642 (R): N 121.900 121.900 122.049 -0.149 RESID 642 (R): H 8.390 8.390 8.366 0.024 RESID 643 (Q): N 121.300 121.300 120.247 1.053 RESID 643 (Q): H 8.410 8.410 8.415 -0.005 RESID 644 (K): N 122.900 122.900 120.677 2.223 RESID 644 (K): H 8.400 8.400 8.823 -0.423 RESID 645 (T): N 115.800 115.800 112.747 3.053 RESID 645 (T): H 8.160 8.160 8.320 -0.160 RESID 646 (R): N 124.900 124.900 119.622 5.278 RESID 646 (R): H 8.410 8.410 8.427 -0.017 RESID 648 (R): N 122.200 122.200 121.198 1.002 RESID 648 (R): H 8.600 8.600 8.544 0.056 RESID 649 (T): N 114.700 114.700 114.629 0.071 RESID 649 (T): H 8.250 8.250 8.462 -0.212 RESID 650 (K): N 124.300 124.300 121.345 2.955 RESID 650 (K): H 8.120 8.120 8.025 0.095 RESID 651 (I): N 124.100 124.100 121.184 2.916 RESID 651 (I): H 8.300 8.300 8.267 0.033 RESID 652 (S): N 124.800 124.800 119.199 5.601 RESID 652 (S): H 8.730 8.730 8.212 0.518 RESID 653 (V): N 120.100 120.100 122.841 -2.741 RESID 653 (V): H 8.640 8.640 8.601 0.039 RESID 654 (E): N 121.300 121.300 120.015 1.285 RESID 654 (E): H 8.710 8.710 8.347 0.363 RESID 655 (A): N 123.700 123.700 121.775 1.925 RESID 655 (A): H 7.980 7.980 7.521 0.459 RESID 656 (L): N 118.900 118.900 119.767 -0.867 RESID 656 (L): H 8.560 8.560 7.433 1.127 RESID 657 (G): N 105.500 105.500 107.408 -1.908 RESID 657 (G): H 7.810 7.810 7.934 -0.124 RESID 658 (I): N 124.200 124.200 122.526 1.674 RESID 658 (I): H 7.430 7.430 7.409 0.021 RESID 659 (L): N 122.600 122.600 119.919 2.681 RESID 659 (L): H 8.370 8.370 8.187 0.183 RESID 660 (Q): N 117.700 117.700 118.230 -0.530 RESID 660 (Q): H 8.850 8.850 8.534 0.316 RESID 661 (S): N 116.800 116.800 114.774 2.026 RESID 661 (S): H 8.070 8.070 7.827 0.243 RESID 662 (F): N 123.800 123.800 121.709 2.091 RESID 662 (F): H 8.140 8.140 7.519 0.621 RESID 663 (I): N 120.800 120.800 120.082 0.718 RESID 663 (I): H 8.410 8.410 7.564 0.846 RESID 664 (Q): N 117.500 117.500 118.446 -0.946 RESID 664 (Q): H 7.750 7.750 8.100 -0.350 RESID 665 (D): N 117.600 117.600 118.746 -1.146 RESID 665 (D): H 8.150 8.150 7.838 0.312 RESID 666 (V): N 120.300 120.300 117.269 3.031 RESID 666 (V): H 8.480 8.480 7.649 0.831 RESID 667 (G): N 109.700 109.700 106.007 3.693 RESID 667 (G): H 7.880 7.880 7.604 0.276 RESID 668 (L): N 114.100 114.100 122.669 -8.569 RESID 668 (L): H 8.050 8.050 8.349 -0.299 RESID 669 (Y): N 117.500 117.500 117.286 0.214 RESID 669 (Y): H 8.450 8.450 8.058 0.392 RESID 671 (D): N 121.400 121.400 117.998 3.402 RESID 671 (D): H 8.320 8.320 8.343 -0.023 RESID 672 (E): N 118.100 118.100 120.846 -2.746 RESID 672 (E): H 8.460 8.460 8.719 -0.259 RESID 673 (E): N 119.900 119.900 118.437 1.463 RESID 673 (E): H 8.230 8.230 8.698 -0.468 RESID 674 (A): N 124.700 124.700 122.661 2.039 RESID 674 (A): H 8.350 8.350 7.505 0.845 RESID 675 (I): N 118.100 118.100 118.271 -0.171 RESID 675 (I): H 8.220 8.220 8.133 0.087 RESID 676 (Q): N 120.100 120.100 119.237 0.863 RESID 676 (Q): H 8.170 8.170 7.859 0.311 RESID 677 (T): N 118.600 118.600 117.446 1.154 RESID 677 (T): H 8.530 8.530 7.594 0.936 RESID 678 (L): N 122.800 122.800 121.575 1.225 RESID 678 (L): H 8.480 8.480 7.723 0.757 RESID 679 (S): N 113.500 113.500 115.652 -2.152 RESID 679 (S): H 8.320 8.320 8.129 0.191 RESID 680 (A): N 121.500 121.500 123.243 -1.743 RESID 680 (A): H 7.860 7.860 7.498 0.362 RESID 681 (Q): N 118.100 118.100 118.334 -0.234 RESID 681 (Q): H 8.450 8.450 7.668 0.782 RESID 682 (L): N 114.800 114.800 118.251 -3.451 RESID 682 (L): H 8.150 8.150 7.790 0.360 RESID 683 (D): N 119.600 119.600 116.793 2.807 RESID 683 (D): H 7.830 7.830 7.667 0.163 RESID 684 (L): N 117.100 117.100 119.376 -2.276 RESID 684 (L): H 7.660 7.660 7.607 0.053 RESID 686 (K): N 123.600 123.600 119.120 4.480 RESID 686 (K): H 8.960 8.960 8.451 0.509 RESID 687 (Y): N 114.200 114.200 117.847 -3.647 RESID 687 (Y): H 8.150 8.150 8.279 -0.129 RESID 688 (T): N 118.500 118.500 116.033 2.467 RESID 688 (T): H 6.970 6.970 7.519 -0.549 RESID 689 (I): N 122.100 122.100 122.079 0.021 RESID 689 (I): H 7.280 7.280 7.154 0.126 RESID 690 (I): N 120.400 120.400 120.855 -0.455 RESID 690 (I): H 8.630 8.630 8.720 -0.090 RESID 691 (K): N 119.600 119.600 119.950 -0.350 RESID 691 (K): H 8.010 8.010 7.951 0.059 RESID 692 (F): N 120.300 120.300 121.378 -1.078 RESID 692 (F): H 7.820 7.820 7.986 -0.166 RESID 693 (F): N 118.200 118.200 117.396 0.804 RESID 693 (F): H 8.110 8.110 8.176 -0.066 RESID 694 (Q): N 119.300 119.300 118.600 0.700 RESID 694 (Q): H 8.550 8.550 8.527 0.023 RESID 695 (N): N 118.900 118.900 119.123 -0.223 RESID 695 (N): H 8.560 8.560 8.261 0.299 RESID 696 (Q): N 119.700 119.700 118.139 1.561 RESID 696 (Q): H 8.020 8.020 7.715 0.305 RESID 697 (R): N 118.300 118.300 119.633 -1.333 RESID 697 (R): H 8.240 8.240 7.507 0.733 RESID 698 (Y): N 120.300 120.300 117.407 2.893 RESID 698 (Y): H 7.930 7.930 8.181 -0.251 RESID 699 (Y): N 120.100 120.100 118.311 1.789 RESID 699 (Y): H 8.290 8.290 7.946 0.344 RESID 700 (L): N 119.800 119.800 116.048 3.752 RESID 700 (L): H 8.100 8.100 7.438 0.662 RESID 701 (K): N 118.600 118.600 115.630 2.970 RESID 701 (K): H 7.750 7.750 7.323 0.427 RESID 702 (H): N 115.700 115.700 116.296 -0.596 RESID 702 (H): H 7.810 7.810 7.485 0.325 RESID 703 (H): N 117.800 117.800 117.752 0.048 RESID 703 (H): H 8.150 8.150 6.946 1.204 RESID 704 (G): N 109.300 109.300 107.673 1.627 RESID 704 (G): H 8.270 8.270 8.716 -0.446 RESID 705 (K): N 119.800 119.800 119.058 0.742 RESID 705 (K): H 8.060 8.060 7.894 0.166 RESID 706 (L): N 123.000 123.000 120.176 2.824 RESID 706 (L): H 8.250 8.250 8.218 0.032 N HA C CA CB H RESID 643 (Q): 1.053 ----- ----- ----- ----- -0.005 RESID 644 (K): 2.223 ----- ----- ----- ----- -0.423 RESID 645 (T): 3.053 ----- ----- ----- ----- -0.160 RESID 646 (R): 5.278 ----- ----- ----- ----- -0.017 RESID 648 (R): 1.002 ----- ----- ----- ----- 0.056 RESID 649 (T): 0.071 ----- ----- ----- ----- -0.212 RESID 650 (K): 2.955 ----- ----- ----- ----- 0.095 RESID 651 (I): 2.916 ----- ----- ----- ----- 0.033 RESID 652 (S): 5.601 ----- ----- ----- ----- 0.518 RESID 653 (V): -2.741 ----- ----- ----- ----- 0.039 RESID 654 (E): 1.285 ----- ----- ----- ----- 0.363 RESID 655 (A): 1.925 ----- ----- ----- ----- 0.459 RESID 656 (L): -0.867 ----- ----- ----- ----- 1.127 RESID 657 (G): -1.908 ----- ----- ----- ----- -0.124 RESID 658 (I): 1.674 ----- ----- ----- ----- 0.021 RESID 659 (L): 2.681 ----- ----- ----- ----- 0.183 RESID 660 (Q): -0.530 ----- ----- ----- ----- 0.316 RESID 661 (S): 2.026 ----- ----- ----- ----- 0.243 RESID 662 (F): 2.091 ----- ----- ----- ----- 0.621 RESID 663 (I): 0.718 ----- ----- ----- ----- 0.846 RESID 664 (Q): -0.946 ----- ----- ----- ----- -0.350 RESID 665 (D): -1.146 ----- ----- ----- ----- 0.312 RESID 666 (V): 3.031 ----- ----- ----- ----- 0.831 RESID 667 (G): 3.693 ----- ----- ----- ----- 0.276 RESID 668 (L): -8.569 ----- ----- ----- ----- -0.299 RESID 669 (Y): 0.214 ----- ----- ----- ----- 0.392 RESID 671 (D): 3.402 ----- ----- ----- ----- -0.023 RESID 672 (E): -2.746 ----- ----- ----- ----- -0.259 RESID 673 (E): 1.463 ----- ----- ----- ----- -0.468 RESID 674 (A): 2.039 ----- ----- ----- ----- 0.845 RESID 675 (I): -0.171 ----- ----- ----- ----- 0.087 RESID 676 (Q): 0.863 ----- ----- ----- ----- 0.311 RESID 677 (T): 1.154 ----- ----- ----- ----- 0.936 RESID 678 (L): 1.225 ----- ----- ----- ----- 0.757 RESID 679 (S): -2.152 ----- ----- ----- ----- 0.191 RESID 680 (A): -1.743 ----- ----- ----- ----- 0.362 RESID 681 (Q): -0.234 ----- ----- ----- ----- 0.782 RESID 682 (L): -3.451 ----- ----- ----- ----- 0.360 RESID 683 (D): 2.807 ----- ----- ----- ----- 0.163 RESID 684 (L): -2.276 ----- ----- ----- ----- 0.053 RESID 686 (K): 4.480 ----- ----- ----- ----- 0.509 RESID 687 (Y): -3.647 ----- ----- ----- ----- -0.129 RESID 688 (T): 2.467 ----- ----- ----- ----- -0.549 RESID 689 (I): 0.021 ----- ----- ----- ----- 0.126 RESID 690 (I): -0.455 ----- ----- ----- ----- -0.090 RESID 691 (K): -0.350 ----- ----- ----- ----- 0.059 RESID 692 (F): -1.078 ----- ----- ----- ----- -0.166 RESID 693 (F): 0.804 ----- ----- ----- ----- -0.066 RESID 694 (Q): 0.700 ----- ----- ----- ----- 0.023 RESID 695 (N): -0.223 ----- ----- ----- ----- 0.299 RESID 696 (Q): 1.561 ----- ----- ----- ----- 0.305 RESID 697 (R): -1.333 ----- ----- ----- ----- 0.733 RESID 698 (Y): 2.893 ----- ----- ----- ----- -0.251 RESID 699 (Y): 1.789 ----- ----- ----- ----- 0.344 RESID 700 (L): 3.752 ----- ----- ----- ----- 0.662 RESID 701 (K): 2.970 ----- ----- ----- ----- 0.427 RESID 702 (H): -0.596 ----- ----- ----- ----- 0.325 RESID 703 (H): 0.048 ----- ----- ----- ----- 1.204 RESID 704 (G): 1.627 ----- ----- ----- ----- -0.446 RESID 705 (K): 0.742 ----- ----- ----- ----- 0.166 RESID 706 (L): 2.824 ----- ----- ----- ----- 0.032 DATA CS_STAT_INFO N RMS: 2.482 ppm Count: 62 Average Difference: -0.739 +/- 2.389 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.442 ppm Count: 62 Average Difference: -0.206 +/- 0.394 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 642 (R): N 121.900 121.900 121.230 0.670 RESID 642 (R): H 8.390 8.390 8.460 -0.070 RESID 643 (Q): N 121.300 121.300 122.038 -0.738 RESID 643 (Q): H 8.410 8.410 8.228 0.182 RESID 644 (K): N 122.900 122.900 121.860 1.040 RESID 644 (K): H 8.400 8.400 8.450 -0.050 RESID 645 (T): N 115.800 115.800 117.956 -2.156 RESID 645 (T): H 8.160 8.160 8.096 0.064 RESID 646 (R): N 124.900 124.900 126.531 -1.631 RESID 646 (R): H 8.410 8.410 8.437 -0.027 RESID 648 (R): N 122.200 122.200 119.714 2.486 RESID 648 (R): H 8.600 8.600 8.413 0.187 RESID 649 (T): N 114.700 114.700 117.755 -3.055 RESID 649 (T): H 8.250 8.250 8.305 -0.055 RESID 650 (K): N 124.300 124.300 125.829 -1.529 RESID 650 (K): H 8.120 8.120 8.237 -0.117 RESID 651 (I): N 124.100 124.100 120.077 4.023 RESID 651 (I): H 8.300 8.300 8.415 -0.115 RESID 652 (S): N 124.800 124.800 121.695 3.105 RESID 652 (S): H 8.730 8.730 7.986 0.744 RESID 653 (V): N 120.100 120.100 122.783 -2.683 RESID 653 (V): H 8.640 8.640 8.590 0.050 RESID 654 (E): N 121.300 121.300 119.686 1.614 RESID 654 (E): H 8.710 8.710 8.739 -0.029 RESID 655 (A): N 123.700 123.700 122.267 1.433 RESID 655 (A): H 7.980 7.980 7.403 0.577 RESID 656 (L): N 118.900 118.900 119.171 -0.271 RESID 656 (L): H 8.560 8.560 8.402 0.158 RESID 657 (G): N 105.500 105.500 107.310 -1.810 RESID 657 (G): H 7.810 7.810 8.111 -0.301 RESID 658 (I): N 124.200 124.200 122.607 1.593 RESID 658 (I): H 7.430 7.430 7.349 0.081 RESID 659 (L): N 122.600 122.600 119.355 3.245 RESID 659 (L): H 8.370 8.370 7.747 0.623 RESID 660 (Q): N 117.700 117.700 118.774 -1.074 RESID 660 (Q): H 8.850 8.850 8.220 0.630 RESID 661 (S): N 116.800 116.800 115.781 1.019 RESID 661 (S): H 8.070 8.070 7.620 0.450 RESID 662 (F): N 123.800 123.800 122.353 1.447 RESID 662 (F): H 8.140 8.140 7.726 0.414 RESID 663 (I): N 120.800 120.800 117.570 3.230 RESID 663 (I): H 8.410 8.410 7.400 1.010 RESID 664 (Q): N 117.500 117.500 117.281 0.219 RESID 664 (Q): H 7.750 7.750 7.548 0.202 RESID 665 (D): N 117.600 117.600 118.833 -1.233 RESID 665 (D): H 8.150 8.150 8.275 -0.125 RESID 666 (V): N 120.300 120.300 117.688 2.612 RESID 666 (V): H 8.480 8.480 7.642 0.838 RESID 667 (G): N 109.700 109.700 104.837 4.863 RESID 667 (G): H 7.880 7.880 7.642 0.238 RESID 668 (L): N 114.100 114.100 118.615 -4.515 RESID 668 (L): H 8.050 8.050 7.935 0.115 RESID 669 (Y): N 117.500 117.500 121.469 -3.969 RESID 669 (Y): H 8.450 8.450 7.766 0.684 RESID 671 (D): N 121.400 121.400 120.567 0.833 RESID 671 (D): H 8.320 8.320 7.889 0.431 RESID 672 (E): N 118.100 118.100 119.485 -1.385 RESID 672 (E): H 8.460 8.460 8.863 -0.403 RESID 673 (E): N 119.900 119.900 118.869 1.031 RESID 673 (E): H 8.230 8.230 8.243 -0.013 RESID 674 (A): N 124.700 124.700 123.128 1.572 RESID 674 (A): H 8.350 8.350 8.137 0.213 RESID 675 (I): N 118.100 118.100 118.385 -0.285 RESID 675 (I): H 8.220 8.220 8.144 0.076 RESID 676 (Q): N 120.100 120.100 119.957 0.143 RESID 676 (Q): H 8.170 8.170 7.834 0.336 RESID 677 (T): N 118.600 118.600 118.253 0.347 RESID 677 (T): H 8.530 8.530 7.670 0.860 RESID 678 (L): N 122.800 122.800 121.685 1.115 RESID 678 (L): H 8.480 8.480 8.335 0.145 RESID 679 (S): N 113.500 113.500 115.512 -2.012 RESID 679 (S): H 8.320 8.320 7.948 0.372 RESID 680 (A): N 121.500 121.500 123.981 -2.481 RESID 680 (A): H 7.860 7.860 8.087 -0.227 RESID 681 (Q): N 118.100 118.100 118.174 -0.074 RESID 681 (Q): H 8.450 8.450 8.039 0.411 RESID 682 (L): N 114.800 114.800 117.205 -2.405 RESID 682 (L): H 8.150 8.150 8.066 0.084 RESID 683 (D): N 119.600 119.600 115.120 4.480 RESID 683 (D): H 7.830 7.830 7.866 -0.036 RESID 684 (L): N 117.100 117.100 119.330 -2.230 RESID 684 (L): H 7.660 7.660 7.760 -0.100 RESID 686 (K): N 123.600 123.600 118.333 5.267 RESID 686 (K): H 8.960 8.960 8.321 0.639 RESID 687 (Y): N 114.200 114.200 117.007 -2.807 RESID 687 (Y): H 8.150 8.150 7.899 0.251 RESID 688 (T): N 118.500 118.500 115.279 3.221 RESID 688 (T): H 6.970 6.970 7.485 -0.515 RESID 689 (I): N 122.100 122.100 121.719 0.381 RESID 689 (I): H 7.280 7.280 7.142 0.138 RESID 690 (I): N 120.400 120.400 120.134 0.266 RESID 690 (I): H 8.630 8.630 7.973 0.657 RESID 691 (K): N 119.600 119.600 120.015 -0.415 RESID 691 (K): H 8.010 8.010 7.726 0.284 RESID 692 (F): N 120.300 120.300 121.842 -1.542 RESID 692 (F): H 7.820 7.820 7.755 0.065 RESID 693 (F): N 118.200 118.200 116.455 1.745 RESID 693 (F): H 8.110 8.110 7.660 0.450 RESID 694 (Q): N 119.300 119.300 118.845 0.455 RESID 694 (Q): H 8.550 8.550 8.250 0.300 RESID 695 (N): N 118.900 118.900 118.563 0.337 RESID 695 (N): H 8.560 8.560 8.074 0.486 RESID 696 (Q): N 119.700 119.700 118.283 1.417 RESID 696 (Q): H 8.020 8.020 7.877 0.143 RESID 697 (R): N 118.300 118.300 120.023 -1.723 RESID 697 (R): H 8.240 8.240 7.697 0.543 RESID 698 (Y): N 120.300 120.300 118.667 1.633 RESID 698 (Y): H 7.930 7.930 8.444 -0.514 RESID 699 (Y): N 120.100 120.100 120.125 -0.025 RESID 699 (Y): H 8.290 8.290 7.893 0.397 RESID 700 (L): N 119.800 119.800 115.129 4.671 RESID 700 (L): H 8.100 8.100 7.817 0.283 RESID 701 (K): N 118.600 118.600 117.556 1.044 RESID 701 (K): H 7.750 7.750 7.446 0.304 RESID 702 (H): N 115.700 115.700 116.710 -1.010 RESID 702 (H): H 7.810 7.810 7.910 -0.101 RESID 703 (H): N 117.800 117.800 117.623 0.177 RESID 703 (H): H 8.150 8.150 7.910 0.240 RESID 704 (G): N 109.300 109.300 106.600 2.700 RESID 704 (G): H 8.270 8.270 7.912 0.358 RESID 705 (K): N 119.800 119.800 121.116 -1.316 RESID 705 (K): H 8.060 8.060 8.188 -0.128 RESID 706 (L): N 123.000 123.000 120.972 2.028 RESID 706 (L): H 8.250 8.250 8.276 -0.026 N HA C CA CB H RESID 643 (Q): -0.738 ----- ----- ----- ----- 0.182 RESID 644 (K): 1.040 ----- ----- ----- ----- -0.050 RESID 645 (T): -2.156 ----- ----- ----- ----- 0.064 RESID 646 (R): -1.631 ----- ----- ----- ----- -0.027 RESID 648 (R): 2.486 ----- ----- ----- ----- 0.187 RESID 649 (T): -3.055 ----- ----- ----- ----- -0.055 RESID 650 (K): -1.529 ----- ----- ----- ----- -0.117 RESID 651 (I): 4.023 ----- ----- ----- ----- -0.115 RESID 652 (S): 3.105 ----- ----- ----- ----- 0.744 RESID 653 (V): -2.683 ----- ----- ----- ----- 0.050 RESID 654 (E): 1.614 ----- ----- ----- ----- -0.029 RESID 655 (A): 1.433 ----- ----- ----- ----- 0.577 RESID 656 (L): -0.271 ----- ----- ----- ----- 0.158 RESID 657 (G): -1.810 ----- ----- ----- ----- -0.301 RESID 658 (I): 1.593 ----- ----- ----- ----- 0.081 RESID 659 (L): 3.245 ----- ----- ----- ----- 0.623 RESID 660 (Q): -1.074 ----- ----- ----- ----- 0.630 RESID 661 (S): 1.019 ----- ----- ----- ----- 0.450 RESID 662 (F): 1.447 ----- ----- ----- ----- 0.414 RESID 663 (I): 3.230 ----- ----- ----- ----- 1.010 RESID 664 (Q): 0.219 ----- ----- ----- ----- 0.202 RESID 665 (D): -1.233 ----- ----- ----- ----- -0.125 RESID 666 (V): 2.612 ----- ----- ----- ----- 0.838 RESID 667 (G): 4.863 ----- ----- ----- ----- 0.238 RESID 668 (L): -4.515 ----- ----- ----- ----- 0.115 RESID 669 (Y): -3.969 ----- ----- ----- ----- 0.684 RESID 671 (D): 0.833 ----- ----- ----- ----- 0.431 RESID 672 (E): -1.385 ----- ----- ----- ----- -0.403 RESID 673 (E): 1.031 ----- ----- ----- ----- -0.013 RESID 674 (A): 1.572 ----- ----- ----- ----- 0.213 RESID 675 (I): -0.285 ----- ----- ----- ----- 0.076 RESID 676 (Q): 0.143 ----- ----- ----- ----- 0.336 RESID 677 (T): 0.347 ----- ----- ----- ----- 0.860 RESID 678 (L): 1.115 ----- ----- ----- ----- 0.145 RESID 679 (S): -2.012 ----- ----- ----- ----- 0.372 RESID 680 (A): -2.481 ----- ----- ----- ----- -0.227 RESID 681 (Q): -0.074 ----- ----- ----- ----- 0.411 RESID 682 (L): -2.405 ----- ----- ----- ----- 0.084 RESID 683 (D): 4.480 ----- ----- ----- ----- -0.036 RESID 684 (L): -2.230 ----- ----- ----- ----- -0.100 RESID 686 (K): 5.267 ----- ----- ----- ----- 0.639 RESID 687 (Y): -2.807 ----- ----- ----- ----- 0.251 RESID 688 (T): 3.221 ----- ----- ----- ----- -0.515 RESID 689 (I): 0.381 ----- ----- ----- ----- 0.138 RESID 690 (I): 0.266 ----- ----- ----- ----- 0.657 RESID 691 (K): -0.415 ----- ----- ----- ----- 0.284 RESID 692 (F): -1.542 ----- ----- ----- ----- 0.065 RESID 693 (F): 1.745 ----- ----- ----- ----- 0.450 RESID 694 (Q): 0.455 ----- ----- ----- ----- 0.300 RESID 695 (N): 0.337 ----- ----- ----- ----- 0.486 RESID 696 (Q): 1.417 ----- ----- ----- ----- 0.143 RESID 697 (R): -1.723 ----- ----- ----- ----- 0.543 RESID 698 (Y): 1.633 ----- ----- ----- ----- -0.514 RESID 699 (Y): -0.025 ----- ----- ----- ----- 0.397 RESID 700 (L): 4.671 ----- ----- ----- ----- 0.283 RESID 701 (K): 1.044 ----- ----- ----- ----- 0.304 RESID 702 (H): -1.010 ----- ----- ----- ----- -0.101 RESID 703 (H): 0.177 ----- ----- ----- ----- 0.240 RESID 704 (G): 2.700 ----- ----- ----- ----- 0.358 RESID 705 (K): -1.316 ----- ----- ----- ----- -0.128 RESID 706 (L): 2.028 ----- ----- ----- ----- -0.026 DATA CS_STAT_INFO N RMS: 2.235 ppm Count: 62 Average Difference: -0.372 +/- 2.222 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.385 ppm Count: 62 Average Difference: -0.206 +/- 0.328 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 642 (R): N 121.900 121.900 120.543 1.357 RESID 642 (R): H 8.390 8.390 8.538 -0.148 RESID 643 (Q): N 121.300 121.300 121.376 -0.076 RESID 643 (Q): H 8.410 8.410 8.465 -0.055 RESID 644 (K): N 122.900 122.900 120.055 2.845 RESID 644 (K): H 8.400 8.400 8.713 -0.313 RESID 645 (T): N 115.800 115.800 111.993 3.807 RESID 645 (T): H 8.160 8.160 7.856 0.304 RESID 646 (R): N 124.900 124.900 123.367 1.533 RESID 646 (R): H 8.410 8.410 8.568 -0.158 RESID 648 (R): N 122.200 122.200 121.475 0.725 RESID 648 (R): H 8.600 8.600 8.519 0.081 RESID 649 (T): N 114.700 114.700 116.384 -1.684 RESID 649 (T): H 8.250 8.250 8.400 -0.150 RESID 650 (K): N 124.300 124.300 123.573 0.727 RESID 650 (K): H 8.120 8.120 8.312 -0.192 RESID 651 (I): N 124.100 124.100 122.259 1.841 RESID 651 (I): H 8.300 8.300 8.372 -0.072 RESID 652 (S): N 124.800 124.800 121.276 3.524 RESID 652 (S): H 8.730 8.730 7.802 0.928 RESID 653 (V): N 120.100 120.100 122.557 -2.457 RESID 653 (V): H 8.640 8.640 8.558 0.082 RESID 654 (E): N 121.300 121.300 119.701 1.599 RESID 654 (E): H 8.710 8.710 8.716 -0.006 RESID 655 (A): N 123.700 123.700 121.807 1.893 RESID 655 (A): H 7.980 7.980 7.423 0.557 RESID 656 (L): N 118.900 118.900 119.592 -0.692 RESID 656 (L): H 8.560 8.560 7.906 0.654 RESID 657 (G): N 105.500 105.500 107.111 -1.611 RESID 657 (G): H 7.810 7.810 7.840 -0.030 RESID 658 (I): N 124.200 124.200 122.781 1.419 RESID 658 (I): H 7.430 7.430 7.355 0.075 RESID 659 (L): N 122.600 122.600 119.111 3.489 RESID 659 (L): H 8.370 8.370 7.903 0.467 RESID 660 (Q): N 117.700 117.700 118.332 -0.632 RESID 660 (Q): H 8.850 8.850 7.783 1.067 RESID 661 (S): N 116.800 116.800 114.769 2.031 RESID 661 (S): H 8.070 8.070 7.713 0.357 RESID 662 (F): N 123.800 123.800 121.459 2.341 RESID 662 (F): H 8.140 8.140 7.554 0.586 RESID 663 (I): N 120.800 120.800 120.930 -0.130 RESID 663 (I): H 8.410 8.410 7.638 0.772 RESID 664 (Q): N 117.500 117.500 118.084 -0.584 RESID 664 (Q): H 7.750 7.750 7.899 -0.149 RESID 665 (D): N 117.600 117.600 119.171 -1.571 RESID 665 (D): H 8.150 8.150 7.918 0.232 RESID 666 (V): N 120.300 120.300 118.075 2.225 RESID 666 (V): H 8.480 8.480 7.704 0.776 RESID 667 (G): N 109.700 109.700 105.290 4.410 RESID 667 (G): H 7.880 7.880 7.689 0.191 RESID 668 (L): N 114.100 114.100 121.890 -7.790 RESID 668 (L): H 8.050 8.050 8.579 -0.529 RESID 669 (Y): N 117.500 117.500 117.463 0.037 RESID 669 (Y): H 8.450 8.450 7.815 0.635 RESID 671 (D): N 121.400 121.400 119.748 1.652 RESID 671 (D): H 8.320 8.320 8.421 -0.101 RESID 672 (E): N 118.100 118.100 120.382 -2.282 RESID 672 (E): H 8.460 8.460 8.843 -0.383 RESID 673 (E): N 119.900 119.900 119.453 0.447 RESID 673 (E): H 8.230 8.230 8.318 -0.088 RESID 674 (A): N 124.700 124.700 121.873 2.827 RESID 674 (A): H 8.350 8.350 8.082 0.268 RESID 675 (I): N 118.100 118.100 118.046 0.054 RESID 675 (I): H 8.220 8.220 7.875 0.345 RESID 676 (Q): N 120.100 120.100 119.787 0.313 RESID 676 (Q): H 8.170 8.170 7.645 0.525 RESID 677 (T): N 118.600 118.600 117.672 0.928 RESID 677 (T): H 8.530 8.530 7.749 0.781 RESID 678 (L): N 122.800 122.800 121.673 1.127 RESID 678 (L): H 8.480 8.480 7.704 0.776 RESID 679 (S): N 113.500 113.500 114.700 -1.200 RESID 679 (S): H 8.320 8.320 8.020 0.300 RESID 680 (A): N 121.500 121.500 122.734 -1.234 RESID 680 (A): H 7.860 7.860 7.616 0.244 RESID 681 (Q): N 118.100 118.100 118.100 0.000 RESID 681 (Q): H 8.450 8.450 7.914 0.536 RESID 682 (L): N 114.800 114.800 118.996 -4.196 RESID 682 (L): H 8.150 8.150 8.012 0.138 RESID 683 (D): N 119.600 119.600 114.925 4.675 RESID 683 (D): H 7.830 7.830 7.830 -0.000 RESID 684 (L): N 117.100 117.100 119.517 -2.417 RESID 684 (L): H 7.660 7.660 7.331 0.329 RESID 686 (K): N 123.600 123.600 118.511 5.089 RESID 686 (K): H 8.960 8.960 8.260 0.700 RESID 687 (Y): N 114.200 114.200 117.407 -3.207 RESID 687 (Y): H 8.150 8.150 8.117 0.033 RESID 688 (T): N 118.500 118.500 115.612 2.888 RESID 688 (T): H 6.970 6.970 7.623 -0.653 RESID 689 (I): N 122.100 122.100 121.115 0.985 RESID 689 (I): H 7.280 7.280 7.399 -0.119 RESID 690 (I): N 120.400 120.400 121.112 -0.712 RESID 690 (I): H 8.630 8.630 7.477 1.153 RESID 691 (K): N 119.600 119.600 120.547 -0.947 RESID 691 (K): H 8.010 8.010 7.709 0.301 RESID 692 (F): N 120.300 120.300 120.708 -0.408 RESID 692 (F): H 7.820 7.820 7.763 0.057 RESID 693 (F): N 118.200 118.200 118.632 -0.432 RESID 693 (F): H 8.110 8.110 8.002 0.108 RESID 694 (Q): N 119.300 119.300 117.634 1.666 RESID 694 (Q): H 8.550 8.550 8.786 -0.236 RESID 695 (N): N 118.900 118.900 118.897 0.003 RESID 695 (N): H 8.560 8.560 8.269 0.291 RESID 696 (Q): N 119.700 119.700 118.981 0.719 RESID 696 (Q): H 8.020 8.020 8.296 -0.276 RESID 697 (R): N 118.300 118.300 117.870 0.430 RESID 697 (R): H 8.240 8.240 7.564 0.676 RESID 698 (Y): N 120.300 120.300 115.951 4.349 RESID 698 (Y): H 7.930 7.930 7.735 0.195 RESID 699 (Y): N 120.100 120.100 122.178 -2.078 RESID 699 (Y): H 8.290 8.290 8.286 0.004 RESID 700 (L): N 119.800 119.800 117.653 2.147 RESID 700 (L): H 8.100 8.100 7.609 0.491 RESID 701 (K): N 118.600 118.600 118.118 0.482 RESID 701 (K): H 7.750 7.750 8.123 -0.373 RESID 702 (H): N 115.700 115.700 115.349 0.351 RESID 702 (H): H 7.810 7.810 8.235 -0.425 RESID 703 (H): N 117.800 117.800 115.184 2.616 RESID 703 (H): H 8.150 8.150 7.987 0.163 RESID 704 (G): N 109.300 109.300 106.681 2.619 RESID 704 (G): H 8.270 8.270 8.552 -0.282 RESID 705 (K): N 119.800 119.800 121.700 -1.900 RESID 705 (K): H 8.060 8.060 8.407 -0.347 RESID 706 (L): N 123.000 123.000 125.245 -2.245 RESID 706 (L): H 8.250 8.250 8.666 -0.416 N HA C CA CB H RESID 643 (Q): -0.076 ----- ----- ----- ----- -0.055 RESID 644 (K): 2.845 ----- ----- ----- ----- -0.313 RESID 645 (T): 3.807 ----- ----- ----- ----- 0.304 RESID 646 (R): 1.533 ----- ----- ----- ----- -0.158 RESID 648 (R): 0.725 ----- ----- ----- ----- 0.081 RESID 649 (T): -1.684 ----- ----- ----- ----- -0.150 RESID 650 (K): 0.727 ----- ----- ----- ----- -0.192 RESID 651 (I): 1.841 ----- ----- ----- ----- -0.072 RESID 652 (S): 3.524 ----- ----- ----- ----- 0.928 RESID 653 (V): -2.457 ----- ----- ----- ----- 0.082 RESID 654 (E): 1.599 ----- ----- ----- ----- -0.006 RESID 655 (A): 1.893 ----- ----- ----- ----- 0.557 RESID 656 (L): -0.692 ----- ----- ----- ----- 0.654 RESID 657 (G): -1.611 ----- ----- ----- ----- -0.030 RESID 658 (I): 1.419 ----- ----- ----- ----- 0.075 RESID 659 (L): 3.489 ----- ----- ----- ----- 0.467 RESID 660 (Q): -0.632 ----- ----- ----- ----- 1.067 RESID 661 (S): 2.031 ----- ----- ----- ----- 0.357 RESID 662 (F): 2.341 ----- ----- ----- ----- 0.586 RESID 663 (I): -0.130 ----- ----- ----- ----- 0.772 RESID 664 (Q): -0.584 ----- ----- ----- ----- -0.149 RESID 665 (D): -1.571 ----- ----- ----- ----- 0.232 RESID 666 (V): 2.225 ----- ----- ----- ----- 0.776 RESID 667 (G): 4.410 ----- ----- ----- ----- 0.191 RESID 668 (L): -7.790 ----- ----- ----- ----- -0.529 RESID 669 (Y): 0.037 ----- ----- ----- ----- 0.635 RESID 671 (D): 1.652 ----- ----- ----- ----- -0.101 RESID 672 (E): -2.282 ----- ----- ----- ----- -0.383 RESID 673 (E): 0.447 ----- ----- ----- ----- -0.088 RESID 674 (A): 2.827 ----- ----- ----- ----- 0.268 RESID 675 (I): 0.054 ----- ----- ----- ----- 0.345 RESID 676 (Q): 0.313 ----- ----- ----- ----- 0.525 RESID 677 (T): 0.928 ----- ----- ----- ----- 0.781 RESID 678 (L): 1.127 ----- ----- ----- ----- 0.776 RESID 679 (S): -1.200 ----- ----- ----- ----- 0.300 RESID 680 (A): -1.234 ----- ----- ----- ----- 0.244 RESID 681 (Q): 0.000 ----- ----- ----- ----- 0.536 RESID 682 (L): -4.196 ----- ----- ----- ----- 0.138 RESID 683 (D): 4.675 ----- ----- ----- ----- -0.000 RESID 684 (L): -2.417 ----- ----- ----- ----- 0.329 RESID 686 (K): 5.089 ----- ----- ----- ----- 0.700 RESID 687 (Y): -3.207 ----- ----- ----- ----- 0.033 RESID 688 (T): 2.888 ----- ----- ----- ----- -0.653 RESID 689 (I): 0.985 ----- ----- ----- ----- -0.119 RESID 690 (I): -0.712 ----- ----- ----- ----- 1.153 RESID 691 (K): -0.947 ----- ----- ----- ----- 0.301 RESID 692 (F): -0.408 ----- ----- ----- ----- 0.057 RESID 693 (F): -0.432 ----- ----- ----- ----- 0.108 RESID 694 (Q): 1.666 ----- ----- ----- ----- -0.236 RESID 695 (N): 0.003 ----- ----- ----- ----- 0.291 RESID 696 (Q): 0.719 ----- ----- ----- ----- -0.276 RESID 697 (R): 0.430 ----- ----- ----- ----- 0.676 RESID 698 (Y): 4.349 ----- ----- ----- ----- 0.195 RESID 699 (Y): -2.078 ----- ----- ----- ----- 0.004 RESID 700 (L): 2.147 ----- ----- ----- ----- 0.491 RESID 701 (K): 0.482 ----- ----- ----- ----- -0.373 RESID 702 (H): 0.351 ----- ----- ----- ----- -0.425 RESID 703 (H): 2.616 ----- ----- ----- ----- 0.163 RESID 704 (G): 2.619 ----- ----- ----- ----- -0.282 RESID 705 (K): -1.900 ----- ----- ----- ----- -0.347 RESID 706 (L): -2.245 ----- ----- ----- ----- -0.416 DATA CS_STAT_INFO N RMS: 2.348 ppm Count: 62 Average Difference: -0.511 +/- 2.310 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.443 ppm Count: 62 Average Difference: -0.172 +/- 0.412 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 642 (R): N 121.900 121.900 120.715 1.185 RESID 642 (R): H 8.390 8.390 8.216 0.174 RESID 643 (Q): N 121.300 121.300 121.178 0.122 RESID 643 (Q): H 8.410 8.410 8.465 -0.055 RESID 644 (K): N 122.900 122.900 124.541 -1.641 RESID 644 (K): H 8.400 8.400 8.133 0.267 RESID 645 (T): N 115.800 115.800 113.702 2.098 RESID 645 (T): H 8.160 8.160 8.342 -0.182 RESID 646 (R): N 124.900 124.900 126.004 -1.104 RESID 646 (R): H 8.410 8.410 8.258 0.152 RESID 648 (R): N 122.200 122.200 119.062 3.138 RESID 648 (R): H 8.600 8.600 8.407 0.193 RESID 649 (T): N 114.700 114.700 113.753 0.947 RESID 649 (T): H 8.250 8.250 8.356 -0.106 RESID 650 (K): N 124.300 124.300 120.076 4.224 RESID 650 (K): H 8.120 8.120 7.861 0.259 RESID 651 (I): N 124.100 124.100 119.888 4.212 RESID 651 (I): H 8.300 8.300 8.189 0.111 RESID 652 (S): N 124.800 124.800 122.279 2.521 RESID 652 (S): H 8.730 8.730 8.403 0.327 RESID 653 (V): N 120.100 120.100 123.686 -3.586 RESID 653 (V): H 8.640 8.640 8.734 -0.094 RESID 654 (E): N 121.300 121.300 119.439 1.861 RESID 654 (E): H 8.710 8.710 8.849 -0.139 RESID 655 (A): N 123.700 123.700 122.303 1.397 RESID 655 (A): H 7.980 7.980 7.346 0.634 RESID 656 (L): N 118.900 118.900 119.561 -0.661 RESID 656 (L): H 8.560 8.560 7.801 0.759 RESID 657 (G): N 105.500 105.500 107.222 -1.722 RESID 657 (G): H 7.810 7.810 7.816 -0.006 RESID 658 (I): N 124.200 124.200 122.587 1.613 RESID 658 (I): H 7.430 7.430 7.468 -0.038 RESID 659 (L): N 122.600 122.600 120.914 1.686 RESID 659 (L): H 8.370 8.370 7.751 0.619 RESID 660 (Q): N 117.700 117.700 118.573 -0.873 RESID 660 (Q): H 8.850 8.850 8.584 0.266 RESID 661 (S): N 116.800 116.800 115.418 1.382 RESID 661 (S): H 8.070 8.070 7.657 0.412 RESID 662 (F): N 123.800 123.800 122.857 0.943 RESID 662 (F): H 8.140 8.140 7.650 0.490 RESID 663 (I): N 120.800 120.800 118.707 2.093 RESID 663 (I): H 8.410 8.410 8.183 0.227 RESID 664 (Q): N 117.500 117.500 118.028 -0.528 RESID 664 (Q): H 7.750 7.750 7.839 -0.089 RESID 665 (D): N 117.600 117.600 119.078 -1.478 RESID 665 (D): H 8.150 8.150 8.179 -0.029 RESID 666 (V): N 120.300 120.300 117.315 2.985 RESID 666 (V): H 8.480 8.480 7.197 1.283 RESID 667 (G): N 109.700 109.700 108.065 1.635 RESID 667 (G): H 7.880 7.880 7.196 0.684 RESID 668 (L): N 114.100 114.100 123.752 -9.652 RESID 668 (L): H 8.050 8.050 7.746 0.304 RESID 669 (Y): N 117.500 117.500 117.852 -0.352 RESID 669 (Y): H 8.450 8.450 7.501 0.949 RESID 671 (D): N 121.400 121.400 121.742 -0.342 RESID 671 (D): H 8.320 8.320 8.196 0.124 RESID 672 (E): N 118.100 118.100 118.966 -0.866 RESID 672 (E): H 8.460 8.460 8.710 -0.250 RESID 673 (E): N 119.900 119.900 118.164 1.736 RESID 673 (E): H 8.230 8.230 8.930 -0.700 RESID 674 (A): N 124.700 124.700 122.811 1.889 RESID 674 (A): H 8.350 8.350 7.991 0.359 RESID 675 (I): N 118.100 118.100 118.892 -0.792 RESID 675 (I): H 8.220 8.220 8.221 -0.001 RESID 676 (Q): N 120.100 120.100 118.472 1.628 RESID 676 (Q): H 8.170 8.170 8.090 0.080 RESID 677 (T): N 118.600 118.600 117.889 0.711 RESID 677 (T): H 8.530 8.530 7.612 0.918 RESID 678 (L): N 122.800 122.800 121.160 1.640 RESID 678 (L): H 8.480 8.480 8.499 -0.019 RESID 679 (S): N 113.500 113.500 115.514 -2.014 RESID 679 (S): H 8.320 8.320 8.101 0.219 RESID 680 (A): N 121.500 121.500 122.504 -1.004 RESID 680 (A): H 7.860 7.860 7.416 0.444 RESID 681 (Q): N 118.100 118.100 117.475 0.625 RESID 681 (Q): H 8.450 8.450 8.059 0.391 RESID 682 (L): N 114.800 114.800 118.168 -3.368 RESID 682 (L): H 8.150 8.150 7.951 0.199 RESID 683 (D): N 119.600 119.600 115.986 3.614 RESID 683 (D): H 7.830 7.830 7.617 0.213 RESID 684 (L): N 117.100 117.100 119.281 -2.181 RESID 684 (L): H 7.660 7.660 7.949 -0.289 RESID 686 (K): N 123.600 123.600 118.309 5.291 RESID 686 (K): H 8.960 8.960 8.643 0.317 RESID 687 (Y): N 114.200 114.200 116.963 -2.763 RESID 687 (Y): H 8.150 8.150 8.130 0.020 RESID 688 (T): N 118.500 118.500 116.126 2.374 RESID 688 (T): H 6.970 6.970 7.520 -0.550 RESID 689 (I): N 122.100 122.100 120.866 1.234 RESID 689 (I): H 7.280 7.280 7.443 -0.163 RESID 690 (I): N 120.400 120.400 121.439 -1.039 RESID 690 (I): H 8.630 8.630 7.643 0.987 RESID 691 (K): N 119.600 119.600 119.677 -0.077 RESID 691 (K): H 8.010 8.010 8.289 -0.279 RESID 692 (F): N 120.300 120.300 121.551 -1.251 RESID 692 (F): H 7.820 7.820 7.616 0.204 RESID 693 (F): N 118.200 118.200 117.318 0.882 RESID 693 (F): H 8.110 8.110 8.198 -0.088 RESID 694 (Q): N 119.300 119.300 118.187 1.113 RESID 694 (Q): H 8.550 8.550 7.945 0.605 RESID 695 (N): N 118.900 118.900 118.950 -0.050 RESID 695 (N): H 8.560 8.560 7.801 0.759 RESID 696 (Q): N 119.700 119.700 119.414 0.286 RESID 696 (Q): H 8.020 8.020 7.680 0.340 RESID 697 (R): N 118.300 118.300 118.900 -0.600 RESID 697 (R): H 8.240 8.240 7.633 0.607 RESID 698 (Y): N 120.300 120.300 116.406 3.894 RESID 698 (Y): H 7.930 7.930 8.371 -0.441 RESID 699 (Y): N 120.100 120.100 120.204 -0.104 RESID 699 (Y): H 8.290 8.290 8.613 -0.323 RESID 700 (L): N 119.800 119.800 116.416 3.384 RESID 700 (L): H 8.100 8.100 7.870 0.230 RESID 701 (K): N 118.600 118.600 117.894 0.706 RESID 701 (K): H 7.750 7.750 7.391 0.359 RESID 702 (H): N 115.700 115.700 117.549 -1.849 RESID 702 (H): H 7.810 7.810 7.574 0.236 RESID 703 (H): N 117.800 117.800 116.498 1.302 RESID 703 (H): H 8.150 8.150 8.209 -0.059 RESID 704 (G): N 109.300 109.300 109.940 -0.640 RESID 704 (G): H 8.270 8.270 8.781 -0.511 RESID 705 (K): N 119.800 119.800 121.223 -1.423 RESID 705 (K): H 8.060 8.060 8.335 -0.275 RESID 706 (L): N 123.000 123.000 121.346 1.654 RESID 706 (L): H 8.250 8.250 8.553 -0.303 N HA C CA CB H RESID 643 (Q): 0.122 ----- ----- ----- ----- -0.055 RESID 644 (K): -1.641 ----- ----- ----- ----- 0.267 RESID 645 (T): 2.098 ----- ----- ----- ----- -0.182 RESID 646 (R): -1.104 ----- ----- ----- ----- 0.152 RESID 648 (R): 3.138 ----- ----- ----- ----- 0.193 RESID 649 (T): 0.947 ----- ----- ----- ----- -0.106 RESID 650 (K): 4.224 ----- ----- ----- ----- 0.259 RESID 651 (I): 4.212 ----- ----- ----- ----- 0.111 RESID 652 (S): 2.521 ----- ----- ----- ----- 0.327 RESID 653 (V): -3.586 ----- ----- ----- ----- -0.094 RESID 654 (E): 1.861 ----- ----- ----- ----- -0.139 RESID 655 (A): 1.397 ----- ----- ----- ----- 0.634 RESID 656 (L): -0.661 ----- ----- ----- ----- 0.759 RESID 657 (G): -1.722 ----- ----- ----- ----- -0.006 RESID 658 (I): 1.613 ----- ----- ----- ----- -0.038 RESID 659 (L): 1.686 ----- ----- ----- ----- 0.619 RESID 660 (Q): -0.873 ----- ----- ----- ----- 0.266 RESID 661 (S): 1.382 ----- ----- ----- ----- 0.412 RESID 662 (F): 0.943 ----- ----- ----- ----- 0.490 RESID 663 (I): 2.093 ----- ----- ----- ----- 0.227 RESID 664 (Q): -0.528 ----- ----- ----- ----- -0.089 RESID 665 (D): -1.478 ----- ----- ----- ----- -0.029 RESID 666 (V): 2.985 ----- ----- ----- ----- 1.283 RESID 667 (G): 1.635 ----- ----- ----- ----- 0.684 RESID 668 (L): -9.652 ----- ----- ----- ----- 0.304 RESID 669 (Y): -0.352 ----- ----- ----- ----- 0.949 RESID 671 (D): -0.342 ----- ----- ----- ----- 0.124 RESID 672 (E): -0.866 ----- ----- ----- ----- -0.250 RESID 673 (E): 1.736 ----- ----- ----- ----- -0.700 RESID 674 (A): 1.889 ----- ----- ----- ----- 0.359 RESID 675 (I): -0.792 ----- ----- ----- ----- -0.001 RESID 676 (Q): 1.628 ----- ----- ----- ----- 0.080 RESID 677 (T): 0.711 ----- ----- ----- ----- 0.918 RESID 678 (L): 1.640 ----- ----- ----- ----- -0.019 RESID 679 (S): -2.014 ----- ----- ----- ----- 0.219 RESID 680 (A): -1.004 ----- ----- ----- ----- 0.444 RESID 681 (Q): 0.625 ----- ----- ----- ----- 0.391 RESID 682 (L): -3.368 ----- ----- ----- ----- 0.199 RESID 683 (D): 3.614 ----- ----- ----- ----- 0.213 RESID 684 (L): -2.181 ----- ----- ----- ----- -0.289 RESID 686 (K): 5.291 ----- ----- ----- ----- 0.317 RESID 687 (Y): -2.763 ----- ----- ----- ----- 0.020 RESID 688 (T): 2.374 ----- ----- ----- ----- -0.550 RESID 689 (I): 1.234 ----- ----- ----- ----- -0.163 RESID 690 (I): -1.039 ----- ----- ----- ----- 0.987 RESID 691 (K): -0.077 ----- ----- ----- ----- -0.279 RESID 692 (F): -1.251 ----- ----- ----- ----- 0.204 RESID 693 (F): 0.882 ----- ----- ----- ----- -0.088 RESID 694 (Q): 1.113 ----- ----- ----- ----- 0.605 RESID 695 (N): -0.050 ----- ----- ----- ----- 0.759 RESID 696 (Q): 0.286 ----- ----- ----- ----- 0.340 RESID 697 (R): -0.600 ----- ----- ----- ----- 0.607 RESID 698 (Y): 3.894 ----- ----- ----- ----- -0.441 RESID 699 (Y): -0.104 ----- ----- ----- ----- -0.323 RESID 700 (L): 3.384 ----- ----- ----- ----- 0.230 RESID 701 (K): 0.706 ----- ----- ----- ----- 0.359 RESID 702 (H): -1.849 ----- ----- ----- ----- 0.236 RESID 703 (H): 1.302 ----- ----- ----- ----- -0.059 RESID 704 (G): -0.640 ----- ----- ----- ----- -0.511 RESID 705 (K): -1.423 ----- ----- ----- ----- -0.275 RESID 706 (L): 1.654 ----- ----- ----- ----- -0.303 DATA CS_STAT_INFO N RMS: 2.337 ppm Count: 62 Average Difference: -0.420 +/- 2.318 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.430 ppm Count: 62 Average Difference: -0.173 +/- 0.397 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 642 (R): N 121.900 121.900 121.782 0.118 RESID 642 (R): H 8.390 8.390 8.202 0.188 RESID 643 (Q): N 121.300 121.300 121.069 0.231 RESID 643 (Q): H 8.410 8.410 8.383 0.027 RESID 644 (K): N 122.900 122.900 122.650 0.250 RESID 644 (K): H 8.400 8.400 8.438 -0.038 RESID 645 (T): N 115.800 115.800 111.695 4.105 RESID 645 (T): H 8.160 8.160 8.521 -0.361 RESID 646 (R): N 124.900 124.900 121.614 3.286 RESID 646 (R): H 8.410 8.410 8.520 -0.110 RESID 648 (R): N 122.200 122.200 125.353 -3.153 RESID 648 (R): H 8.600 8.600 8.136 0.464 RESID 649 (T): N 114.700 114.700 115.801 -1.101 RESID 649 (T): H 8.250 8.250 8.095 0.155 RESID 650 (K): N 124.300 124.300 121.407 2.893 RESID 650 (K): H 8.120 8.120 8.291 -0.171 RESID 651 (I): N 124.100 124.100 119.697 4.403 RESID 651 (I): H 8.300 8.300 8.433 -0.133 RESID 652 (S): N 124.800 124.800 120.502 4.298 RESID 652 (S): H 8.730 8.730 8.192 0.538 RESID 653 (V): N 120.100 120.100 122.634 -2.534 RESID 653 (V): H 8.640 8.640 8.580 0.060 RESID 654 (E): N 121.300 121.300 120.444 0.856 RESID 654 (E): H 8.710 8.710 8.607 0.103 RESID 655 (A): N 123.700 123.700 121.762 1.938 RESID 655 (A): H 7.980 7.980 7.402 0.578 RESID 656 (L): N 118.900 118.900 120.226 -1.326 RESID 656 (L): H 8.560 8.560 7.460 1.100 RESID 657 (G): N 105.500 105.500 106.582 -1.082 RESID 657 (G): H 7.810 7.810 8.110 -0.300 RESID 658 (I): N 124.200 124.200 121.847 2.353 RESID 658 (I): H 7.430 7.430 7.339 0.091 RESID 659 (L): N 122.600 122.600 120.073 2.527 RESID 659 (L): H 8.370 8.370 7.962 0.408 RESID 660 (Q): N 117.700 117.700 118.366 -0.666 RESID 660 (Q): H 8.850 8.850 8.424 0.426 RESID 661 (S): N 116.800 116.800 116.408 0.392 RESID 661 (S): H 8.070 8.070 7.744 0.326 RESID 662 (F): N 123.800 123.800 123.109 0.691 RESID 662 (F): H 8.140 8.140 7.702 0.438 RESID 663 (I): N 120.800 120.800 120.075 0.725 RESID 663 (I): H 8.410 8.410 7.686 0.724 RESID 664 (Q): N 117.500 117.500 118.155 -0.655 RESID 664 (Q): H 7.750 7.750 7.840 -0.090 RESID 665 (D): N 117.600 117.600 118.024 -0.424 RESID 665 (D): H 8.150 8.150 7.671 0.479 RESID 666 (V): N 120.300 120.300 117.838 2.462 RESID 666 (V): H 8.480 8.480 8.043 0.437 RESID 667 (G): N 109.700 109.700 105.666 4.034 RESID 667 (G): H 7.880 7.880 7.808 0.072 RESID 668 (L): N 114.100 114.100 123.044 -8.944 RESID 668 (L): H 8.050 8.050 8.670 -0.620 RESID 669 (Y): N 117.500 117.500 118.720 -1.220 RESID 669 (Y): H 8.450 8.450 8.073 0.377 RESID 671 (D): N 121.400 121.400 118.735 2.665 RESID 671 (D): H 8.320 8.320 8.193 0.127 RESID 672 (E): N 118.100 118.100 119.467 -1.367 RESID 672 (E): H 8.460 8.460 8.864 -0.404 RESID 673 (E): N 119.900 119.900 119.679 0.221 RESID 673 (E): H 8.230 8.230 8.286 -0.056 RESID 674 (A): N 124.700 124.700 122.356 2.344 RESID 674 (A): H 8.350 8.350 8.200 0.150 RESID 675 (I): N 118.100 118.100 117.558 0.542 RESID 675 (I): H 8.220 8.220 8.026 0.194 RESID 676 (Q): N 120.100 120.100 120.061 0.039 RESID 676 (Q): H 8.170 8.170 7.758 0.412 RESID 677 (T): N 118.600 118.600 117.432 1.168 RESID 677 (T): H 8.530 8.530 8.279 0.251 RESID 678 (L): N 122.800 122.800 121.130 1.670 RESID 678 (L): H 8.480 8.480 7.695 0.785 RESID 679 (S): N 113.500 113.500 115.262 -1.762 RESID 679 (S): H 8.320 8.320 8.040 0.280 RESID 680 (A): N 121.500 121.500 122.650 -1.150 RESID 680 (A): H 7.860 7.860 7.449 0.411 RESID 681 (Q): N 118.100 118.100 117.822 0.278 RESID 681 (Q): H 8.450 8.450 7.604 0.846 RESID 682 (L): N 114.800 114.800 117.802 -3.002 RESID 682 (L): H 8.150 8.150 8.262 -0.112 RESID 683 (D): N 119.600 119.600 116.771 2.829 RESID 683 (D): H 7.830 7.830 7.676 0.154 RESID 684 (L): N 117.100 117.100 118.791 -1.691 RESID 684 (L): H 7.660 7.660 7.507 0.153 RESID 686 (K): N 123.600 123.600 118.351 5.249 RESID 686 (K): H 8.960 8.960 8.592 0.368 RESID 687 (Y): N 114.200 114.200 117.618 -3.418 RESID 687 (Y): H 8.150 8.150 8.210 -0.060 RESID 688 (T): N 118.500 118.500 116.292 2.208 RESID 688 (T): H 6.970 6.970 7.547 -0.577 RESID 689 (I): N 122.100 122.100 121.052 1.048 RESID 689 (I): H 7.280 7.280 7.314 -0.034 RESID 690 (I): N 120.400 120.400 120.351 0.049 RESID 690 (I): H 8.630 8.630 7.657 0.973 RESID 691 (K): N 119.600 119.600 120.087 -0.487 RESID 691 (K): H 8.010 8.010 8.038 -0.028 RESID 692 (F): N 120.300 120.300 121.561 -1.261 RESID 692 (F): H 7.820 7.820 7.901 -0.081 RESID 693 (F): N 118.200 118.200 118.304 -0.104 RESID 693 (F): H 8.110 8.110 8.929 -0.819 RESID 694 (Q): N 119.300 119.300 118.231 1.069 RESID 694 (Q): H 8.550 8.550 8.088 0.462 RESID 695 (N): N 118.900 118.900 118.092 0.808 RESID 695 (N): H 8.560 8.560 7.863 0.697 RESID 696 (Q): N 119.700 119.700 119.918 -0.218 RESID 696 (Q): H 8.020 8.020 7.900 0.120 RESID 697 (R): N 118.300 118.300 118.765 -0.465 RESID 697 (R): H 8.240 8.240 7.771 0.469 RESID 698 (Y): N 120.300 120.300 117.466 2.834 RESID 698 (Y): H 7.930 7.930 7.370 0.560 RESID 699 (Y): N 120.100 120.100 119.658 0.442 RESID 699 (Y): H 8.290 8.290 8.612 -0.322 RESID 700 (L): N 119.800 119.800 115.195 4.605 RESID 700 (L): H 8.100 8.100 7.388 0.712 RESID 701 (K): N 118.600 118.600 118.075 0.525 RESID 701 (K): H 7.750 7.750 7.524 0.226 RESID 702 (H): N 115.700 115.700 115.734 -0.034 RESID 702 (H): H 7.810 7.810 7.949 -0.139 RESID 703 (H): N 117.800 117.800 114.494 3.306 RESID 703 (H): H 8.150 8.150 8.179 -0.029 RESID 704 (G): N 109.300 109.300 107.616 1.684 RESID 704 (G): H 8.270 8.270 8.655 -0.385 RESID 705 (K): N 119.800 119.800 123.083 -3.283 RESID 705 (K): H 8.060 8.060 8.175 -0.115 RESID 706 (L): N 123.000 123.000 126.135 -3.135 RESID 706 (L): H 8.250 8.250 8.624 -0.374 N HA C CA CB H RESID 643 (Q): 0.231 ----- ----- ----- ----- 0.027 RESID 644 (K): 0.250 ----- ----- ----- ----- -0.038 RESID 645 (T): 4.105 ----- ----- ----- ----- -0.361 RESID 646 (R): 3.286 ----- ----- ----- ----- -0.110 RESID 648 (R): -3.153 ----- ----- ----- ----- 0.464 RESID 649 (T): -1.101 ----- ----- ----- ----- 0.155 RESID 650 (K): 2.893 ----- ----- ----- ----- -0.171 RESID 651 (I): 4.403 ----- ----- ----- ----- -0.133 RESID 652 (S): 4.298 ----- ----- ----- ----- 0.538 RESID 653 (V): -2.534 ----- ----- ----- ----- 0.060 RESID 654 (E): 0.856 ----- ----- ----- ----- 0.103 RESID 655 (A): 1.938 ----- ----- ----- ----- 0.578 RESID 656 (L): -1.326 ----- ----- ----- ----- 1.100 RESID 657 (G): -1.082 ----- ----- ----- ----- -0.300 RESID 658 (I): 2.353 ----- ----- ----- ----- 0.091 RESID 659 (L): 2.527 ----- ----- ----- ----- 0.408 RESID 660 (Q): -0.666 ----- ----- ----- ----- 0.426 RESID 661 (S): 0.392 ----- ----- ----- ----- 0.326 RESID 662 (F): 0.691 ----- ----- ----- ----- 0.438 RESID 663 (I): 0.725 ----- ----- ----- ----- 0.724 RESID 664 (Q): -0.655 ----- ----- ----- ----- -0.090 RESID 665 (D): -0.424 ----- ----- ----- ----- 0.479 RESID 666 (V): 2.462 ----- ----- ----- ----- 0.437 RESID 667 (G): 4.034 ----- ----- ----- ----- 0.072 RESID 668 (L): -8.944 ----- ----- ----- ----- -0.620 RESID 669 (Y): -1.220 ----- ----- ----- ----- 0.377 RESID 671 (D): 2.665 ----- ----- ----- ----- 0.127 RESID 672 (E): -1.367 ----- ----- ----- ----- -0.404 RESID 673 (E): 0.221 ----- ----- ----- ----- -0.056 RESID 674 (A): 2.344 ----- ----- ----- ----- 0.150 RESID 675 (I): 0.542 ----- ----- ----- ----- 0.194 RESID 676 (Q): 0.039 ----- ----- ----- ----- 0.412 RESID 677 (T): 1.168 ----- ----- ----- ----- 0.251 RESID 678 (L): 1.670 ----- ----- ----- ----- 0.785 RESID 679 (S): -1.762 ----- ----- ----- ----- 0.280 RESID 680 (A): -1.150 ----- ----- ----- ----- 0.411 RESID 681 (Q): 0.278 ----- ----- ----- ----- 0.846 RESID 682 (L): -3.002 ----- ----- ----- ----- -0.112 RESID 683 (D): 2.829 ----- ----- ----- ----- 0.154 RESID 684 (L): -1.691 ----- ----- ----- ----- 0.153 RESID 686 (K): 5.249 ----- ----- ----- ----- 0.368 RESID 687 (Y): -3.418 ----- ----- ----- ----- -0.060 RESID 688 (T): 2.208 ----- ----- ----- ----- -0.577 RESID 689 (I): 1.048 ----- ----- ----- ----- -0.034 RESID 690 (I): 0.049 ----- ----- ----- ----- 0.973 RESID 691 (K): -0.487 ----- ----- ----- ----- -0.028 RESID 692 (F): -1.261 ----- ----- ----- ----- -0.081 RESID 693 (F): -0.104 ----- ----- ----- ----- -0.819 RESID 694 (Q): 1.069 ----- ----- ----- ----- 0.462 RESID 695 (N): 0.808 ----- ----- ----- ----- 0.697 RESID 696 (Q): -0.218 ----- ----- ----- ----- 0.120 RESID 697 (R): -0.465 ----- ----- ----- ----- 0.469 RESID 698 (Y): 2.834 ----- ----- ----- ----- 0.560 RESID 699 (Y): 0.442 ----- ----- ----- ----- -0.322 RESID 700 (L): 4.605 ----- ----- ----- ----- 0.712 RESID 701 (K): 0.525 ----- ----- ----- ----- 0.226 RESID 702 (H): -0.034 ----- ----- ----- ----- -0.139 RESID 703 (H): 3.306 ----- ----- ----- ----- -0.029 RESID 704 (G): 1.684 ----- ----- ----- ----- -0.385 RESID 705 (K): -3.283 ----- ----- ----- ----- -0.115 RESID 706 (L): -3.135 ----- ----- ----- ----- -0.374 DATA CS_STAT_INFO N RMS: 2.454 ppm Count: 62 Average Difference: -0.462 +/- 2.430 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.421 ppm Count: 62 Average Difference: -0.161 +/- 0.392 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 642 (R): N 121.900 121.900 122.046 -0.146 RESID 642 (R): H 8.390 8.390 8.472 -0.082 RESID 643 (Q): N 121.300 121.300 120.703 0.597 RESID 643 (Q): H 8.410 8.410 8.199 0.211 RESID 644 (K): N 122.900 122.900 123.127 -0.227 RESID 644 (K): H 8.400 8.400 8.542 -0.142 RESID 645 (T): N 115.800 115.800 114.304 1.496 RESID 645 (T): H 8.160 8.160 8.150 0.010 RESID 646 (R): N 124.900 124.900 125.111 -0.211 RESID 646 (R): H 8.410 8.410 8.719 -0.309 RESID 648 (R): N 122.200 122.200 117.499 4.701 RESID 648 (R): H 8.600 8.600 8.432 0.168 RESID 649 (T): N 114.700 114.700 115.696 -0.996 RESID 649 (T): H 8.250 8.250 8.465 -0.215 RESID 650 (K): N 124.300 124.300 127.799 -3.499 RESID 650 (K): H 8.120 8.120 8.486 -0.366 RESID 651 (I): N 124.100 124.100 122.312 1.788 RESID 651 (I): H 8.300 8.300 8.395 -0.095 RESID 652 (S): N 124.800 124.800 122.128 2.672 RESID 652 (S): H 8.730 8.730 8.225 0.505 RESID 653 (V): N 120.100 120.100 123.716 -3.616 RESID 653 (V): H 8.640 8.640 8.791 -0.151 RESID 654 (E): N 121.300 121.300 120.063 1.237 RESID 654 (E): H 8.710 8.710 8.803 -0.093 RESID 655 (A): N 123.700 123.700 121.717 1.983 RESID 655 (A): H 7.980 7.980 7.405 0.575 RESID 656 (L): N 118.900 118.900 119.686 -0.786 RESID 656 (L): H 8.560 8.560 8.471 0.089 RESID 657 (G): N 105.500 105.500 107.257 -1.757 RESID 657 (G): H 7.810 7.810 8.426 -0.616 RESID 658 (I): N 124.200 124.200 122.667 1.533 RESID 658 (I): H 7.430 7.430 7.412 0.018 RESID 659 (L): N 122.600 122.600 121.048 1.552 RESID 659 (L): H 8.370 8.370 7.989 0.381 RESID 660 (Q): N 117.700 117.700 117.673 0.027 RESID 660 (Q): H 8.850 8.850 8.154 0.696 RESID 661 (S): N 116.800 116.800 116.198 0.602 RESID 661 (S): H 8.070 8.070 7.491 0.579 RESID 662 (F): N 123.800 123.800 122.823 0.977 RESID 662 (F): H 8.140 8.140 7.758 0.382 RESID 663 (I): N 120.800 120.800 119.288 1.512 RESID 663 (I): H 8.410 8.410 8.325 0.085 RESID 664 (Q): N 117.500 117.500 116.890 0.610 RESID 664 (Q): H 7.750 7.750 7.930 -0.180 RESID 665 (D): N 117.600 117.600 118.952 -1.352 RESID 665 (D): H 8.150 8.150 8.187 -0.037 RESID 666 (V): N 120.300 120.300 116.554 3.746 RESID 666 (V): H 8.480 8.480 7.213 1.267 RESID 667 (G): N 109.700 109.700 107.998 1.702 RESID 667 (G): H 7.880 7.880 7.060 0.820 RESID 668 (L): N 114.100 114.100 123.709 -9.609 RESID 668 (L): H 8.050 8.050 8.499 -0.449 RESID 669 (Y): N 117.500 117.500 119.148 -1.648 RESID 669 (Y): H 8.450 8.450 8.003 0.447 RESID 671 (D): N 121.400 121.400 121.301 0.099 RESID 671 (D): H 8.320 8.320 8.259 0.061 RESID 672 (E): N 118.100 118.100 118.521 -0.421 RESID 672 (E): H 8.460 8.460 8.755 -0.295 RESID 673 (E): N 119.900 119.900 118.540 1.360 RESID 673 (E): H 8.230 8.230 8.547 -0.317 RESID 674 (A): N 124.700 124.700 122.803 1.897 RESID 674 (A): H 8.350 8.350 7.513 0.837 RESID 675 (I): N 118.100 118.100 117.779 0.321 RESID 675 (I): H 8.220 8.220 8.358 -0.138 RESID 676 (Q): N 120.100 120.100 119.439 0.661 RESID 676 (Q): H 8.170 8.170 7.587 0.583 RESID 677 (T): N 118.600 118.600 116.881 1.719 RESID 677 (T): H 8.530 8.530 7.657 0.873 RESID 678 (L): N 122.800 122.800 121.872 0.928 RESID 678 (L): H 8.480 8.480 7.990 0.490 RESID 679 (S): N 113.500 113.500 114.937 -1.437 RESID 679 (S): H 8.320 8.320 7.997 0.323 RESID 680 (A): N 121.500 121.500 122.501 -1.001 RESID 680 (A): H 7.860 7.860 7.500 0.360 RESID 681 (Q): N 118.100 118.100 117.864 0.236 RESID 681 (Q): H 8.450 8.450 7.704 0.746 RESID 682 (L): N 114.800 114.800 116.982 -2.182 RESID 682 (L): H 8.150 8.150 7.999 0.151 RESID 683 (D): N 119.600 119.600 116.311 3.289 RESID 683 (D): H 7.830 7.830 7.797 0.033 RESID 684 (L): N 117.100 117.100 119.181 -2.081 RESID 684 (L): H 7.660 7.660 7.684 -0.024 RESID 686 (K): N 123.600 123.600 118.224 5.376 RESID 686 (K): H 8.960 8.960 8.336 0.624 RESID 687 (Y): N 114.200 114.200 116.913 -2.713 RESID 687 (Y): H 8.150 8.150 7.835 0.315 RESID 688 (T): N 118.500 118.500 117.032 1.468 RESID 688 (T): H 6.970 6.970 7.657 -0.687 RESID 689 (I): N 122.100 122.100 121.079 1.021 RESID 689 (I): H 7.280 7.280 7.181 0.099 RESID 690 (I): N 120.400 120.400 120.334 0.066 RESID 690 (I): H 8.630 8.630 7.529 1.101 RESID 691 (K): N 119.600 119.600 120.192 -0.592 RESID 691 (K): H 8.010 8.010 8.108 -0.098 RESID 692 (F): N 120.300 120.300 121.448 -1.148 RESID 692 (F): H 7.820 7.820 8.456 -0.636 RESID 693 (F): N 118.200 118.200 116.944 1.256 RESID 693 (F): H 8.110 8.110 8.116 -0.006 RESID 694 (Q): N 119.300 119.300 117.292 2.008 RESID 694 (Q): H 8.550 8.550 7.801 0.749 RESID 695 (N): N 118.900 118.900 118.266 0.634 RESID 695 (N): H 8.560 8.560 7.915 0.645 RESID 696 (Q): N 119.700 119.700 117.893 1.807 RESID 696 (Q): H 8.020 8.020 7.428 0.592 RESID 697 (R): N 118.300 118.300 118.096 0.204 RESID 697 (R): H 8.240 8.240 7.773 0.467 RESID 698 (Y): N 120.300 120.300 117.396 2.904 RESID 698 (Y): H 7.930 7.930 7.769 0.161 RESID 699 (Y): N 120.100 120.100 122.015 -1.915 RESID 699 (Y): H 8.290 8.290 7.773 0.517 RESID 700 (L): N 119.800 119.800 119.741 0.059 RESID 700 (L): H 8.100 8.100 8.369 -0.269 RESID 701 (K): N 118.600 118.600 117.535 1.065 RESID 701 (K): H 7.750 7.750 7.676 0.074 RESID 702 (H): N 115.700 115.700 118.689 -2.989 RESID 702 (H): H 7.810 7.810 8.301 -0.491 RESID 703 (H): N 117.800 117.800 114.818 2.982 RESID 703 (H): H 8.150 8.150 8.420 -0.270 RESID 704 (G): N 109.300 109.300 107.723 1.577 RESID 704 (G): H 8.270 8.270 8.352 -0.082 RESID 705 (K): N 119.800 119.800 118.740 1.060 RESID 705 (K): H 8.060 8.060 8.401 -0.341 RESID 706 (L): N 123.000 123.000 122.860 0.140 RESID 706 (L): H 8.250 8.250 8.155 0.095 N HA C CA CB H RESID 643 (Q): 0.597 ----- ----- ----- ----- 0.211 RESID 644 (K): -0.227 ----- ----- ----- ----- -0.142 RESID 645 (T): 1.496 ----- ----- ----- ----- 0.010 RESID 646 (R): -0.211 ----- ----- ----- ----- -0.309 RESID 648 (R): 4.701 ----- ----- ----- ----- 0.168 RESID 649 (T): -0.996 ----- ----- ----- ----- -0.215 RESID 650 (K): -3.499 ----- ----- ----- ----- -0.366 RESID 651 (I): 1.788 ----- ----- ----- ----- -0.095 RESID 652 (S): 2.672 ----- ----- ----- ----- 0.505 RESID 653 (V): -3.616 ----- ----- ----- ----- -0.151 RESID 654 (E): 1.237 ----- ----- ----- ----- -0.093 RESID 655 (A): 1.983 ----- ----- ----- ----- 0.575 RESID 656 (L): -0.786 ----- ----- ----- ----- 0.089 RESID 657 (G): -1.757 ----- ----- ----- ----- -0.616 RESID 658 (I): 1.533 ----- ----- ----- ----- 0.018 RESID 659 (L): 1.552 ----- ----- ----- ----- 0.381 RESID 660 (Q): 0.027 ----- ----- ----- ----- 0.696 RESID 661 (S): 0.602 ----- ----- ----- ----- 0.579 RESID 662 (F): 0.977 ----- ----- ----- ----- 0.382 RESID 663 (I): 1.512 ----- ----- ----- ----- 0.085 RESID 664 (Q): 0.610 ----- ----- ----- ----- -0.180 RESID 665 (D): -1.352 ----- ----- ----- ----- -0.037 RESID 666 (V): 3.746 ----- ----- ----- ----- 1.267 RESID 667 (G): 1.702 ----- ----- ----- ----- 0.820 RESID 668 (L): -9.609 ----- ----- ----- ----- -0.449 RESID 669 (Y): -1.648 ----- ----- ----- ----- 0.447 RESID 671 (D): 0.099 ----- ----- ----- ----- 0.061 RESID 672 (E): -0.421 ----- ----- ----- ----- -0.295 RESID 673 (E): 1.360 ----- ----- ----- ----- -0.317 RESID 674 (A): 1.897 ----- ----- ----- ----- 0.837 RESID 675 (I): 0.321 ----- ----- ----- ----- -0.138 RESID 676 (Q): 0.661 ----- ----- ----- ----- 0.583 RESID 677 (T): 1.719 ----- ----- ----- ----- 0.873 RESID 678 (L): 0.928 ----- ----- ----- ----- 0.490 RESID 679 (S): -1.437 ----- ----- ----- ----- 0.323 RESID 680 (A): -1.001 ----- ----- ----- ----- 0.360 RESID 681 (Q): 0.236 ----- ----- ----- ----- 0.746 RESID 682 (L): -2.182 ----- ----- ----- ----- 0.151 RESID 683 (D): 3.289 ----- ----- ----- ----- 0.033 RESID 684 (L): -2.081 ----- ----- ----- ----- -0.024 RESID 686 (K): 5.376 ----- ----- ----- ----- 0.624 RESID 687 (Y): -2.713 ----- ----- ----- ----- 0.315 RESID 688 (T): 1.468 ----- ----- ----- ----- -0.687 RESID 689 (I): 1.021 ----- ----- ----- ----- 0.099 RESID 690 (I): 0.066 ----- ----- ----- ----- 1.101 RESID 691 (K): -0.592 ----- ----- ----- ----- -0.098 RESID 692 (F): -1.148 ----- ----- ----- ----- -0.636 RESID 693 (F): 1.256 ----- ----- ----- ----- -0.006 RESID 694 (Q): 2.008 ----- ----- ----- ----- 0.749 RESID 695 (N): 0.634 ----- ----- ----- ----- 0.645 RESID 696 (Q): 1.807 ----- ----- ----- ----- 0.592 RESID 697 (R): 0.204 ----- ----- ----- ----- 0.467 RESID 698 (Y): 2.904 ----- ----- ----- ----- 0.161 RESID 699 (Y): -1.915 ----- ----- ----- ----- 0.517 RESID 700 (L): 0.059 ----- ----- ----- ----- -0.269 RESID 701 (K): 1.065 ----- ----- ----- ----- 0.074 RESID 702 (H): -2.989 ----- ----- ----- ----- -0.491 RESID 703 (H): 2.982 ----- ----- ----- ----- -0.270 RESID 704 (G): 1.577 ----- ----- ----- ----- -0.082 RESID 705 (K): 1.060 ----- ----- ----- ----- -0.341 RESID 706 (L): 0.140 ----- ----- ----- ----- 0.095 DATA CS_STAT_INFO N RMS: 2.241 ppm Count: 62 Average Difference: -0.331 +/- 2.234 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.462 ppm Count: 62 Average Difference: -0.157 +/- 0.438 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 642 (R): N 121.900 121.900 122.251 -0.351 RESID 642 (R): H 8.390 8.390 8.229 0.161 RESID 643 (Q): N 121.300 121.300 121.196 0.104 RESID 643 (Q): H 8.410 8.410 8.334 0.076 RESID 644 (K): N 122.900 122.900 122.305 0.595 RESID 644 (K): H 8.400 8.400 8.558 -0.158 RESID 645 (T): N 115.800 115.800 115.666 0.134 RESID 645 (T): H 8.160 8.160 8.342 -0.182 RESID 646 (R): N 124.900 124.900 127.574 -2.674 RESID 646 (R): H 8.410 8.410 8.546 -0.136 RESID 648 (R): N 122.200 122.200 117.356 4.844 RESID 648 (R): H 8.600 8.600 8.498 0.102 RESID 649 (T): N 114.700 114.700 117.287 -2.587 RESID 649 (T): H 8.250 8.250 8.475 -0.225 RESID 650 (K): N 124.300 124.300 129.385 -5.085 RESID 650 (K): H 8.120 8.120 8.461 -0.341 RESID 651 (I): N 124.100 124.100 124.397 -0.297 RESID 651 (I): H 8.300 8.300 8.203 0.097 RESID 652 (S): N 124.800 124.800 121.543 3.257 RESID 652 (S): H 8.730 8.730 8.379 0.351 RESID 653 (V): N 120.100 120.100 125.063 -4.963 RESID 653 (V): H 8.640 8.640 8.764 -0.124 RESID 654 (E): N 121.300 121.300 120.477 0.823 RESID 654 (E): H 8.710 8.710 8.702 0.008 RESID 655 (A): N 123.700 123.700 121.888 1.812 RESID 655 (A): H 7.980 7.980 7.345 0.635 RESID 656 (L): N 118.900 118.900 119.448 -0.548 RESID 656 (L): H 8.560 8.560 7.924 0.636 RESID 657 (G): N 105.500 105.500 107.130 -1.630 RESID 657 (G): H 7.810 7.810 7.928 -0.118 RESID 658 (I): N 124.200 124.200 122.598 1.602 RESID 658 (I): H 7.430 7.430 7.712 -0.282 RESID 659 (L): N 122.600 122.600 120.796 1.804 RESID 659 (L): H 8.370 8.370 8.421 -0.051 RESID 660 (Q): N 117.700 117.700 116.808 0.892 RESID 660 (Q): H 8.850 8.850 7.819 1.031 RESID 661 (S): N 116.800 116.800 116.506 0.294 RESID 661 (S): H 8.070 8.070 7.607 0.463 RESID 662 (F): N 123.800 123.800 123.314 0.486 RESID 662 (F): H 8.140 8.140 7.958 0.182 RESID 663 (I): N 120.800 120.800 119.746 1.054 RESID 663 (I): H 8.410 8.410 7.676 0.734 RESID 664 (Q): N 117.500 117.500 118.701 -1.201 RESID 664 (Q): H 7.750 7.750 7.792 -0.042 RESID 665 (D): N 117.600 117.600 118.372 -0.772 RESID 665 (D): H 8.150 8.150 8.249 -0.099 RESID 666 (V): N 120.300 120.300 116.490 3.810 RESID 666 (V): H 8.480 8.480 7.955 0.525 RESID 667 (G): N 109.700 109.700 106.955 2.745 RESID 667 (G): H 7.880 7.880 7.643 0.237 RESID 668 (L): N 114.100 114.100 121.668 -7.568 RESID 668 (L): H 8.050 8.050 8.674 -0.624 RESID 669 (Y): N 117.500 117.500 118.186 -0.686 RESID 669 (Y): H 8.450 8.450 8.035 0.415 RESID 671 (D): N 121.400 121.400 118.460 2.940 RESID 671 (D): H 8.320 8.320 8.346 -0.026 RESID 672 (E): N 118.100 118.100 120.893 -2.793 RESID 672 (E): H 8.460 8.460 8.662 -0.202 RESID 673 (E): N 119.900 119.900 118.911 0.989 RESID 673 (E): H 8.230 8.230 8.730 -0.500 RESID 674 (A): N 124.700 124.700 122.677 2.023 RESID 674 (A): H 8.350 8.350 8.168 0.182 RESID 675 (I): N 118.100 118.100 117.856 0.244 RESID 675 (I): H 8.220 8.220 7.607 0.613 RESID 676 (Q): N 120.100 120.100 119.643 0.457 RESID 676 (Q): H 8.170 8.170 7.739 0.431 RESID 677 (T): N 118.600 118.600 117.377 1.223 RESID 677 (T): H 8.530 8.530 8.024 0.506 RESID 678 (L): N 122.800 122.800 122.020 0.780 RESID 678 (L): H 8.480 8.480 8.017 0.463 RESID 679 (S): N 113.500 113.500 115.141 -1.641 RESID 679 (S): H 8.320 8.320 8.242 0.078 RESID 680 (A): N 121.500 121.500 122.468 -0.968 RESID 680 (A): H 7.860 7.860 7.399 0.462 RESID 681 (Q): N 118.100 118.100 117.802 0.298 RESID 681 (Q): H 8.450 8.450 7.545 0.905 RESID 682 (L): N 114.800 114.800 117.758 -2.958 RESID 682 (L): H 8.150 8.150 8.381 -0.231 RESID 683 (D): N 119.600 119.600 115.535 4.065 RESID 683 (D): H 7.830 7.830 7.891 -0.061 RESID 684 (L): N 117.100 117.100 119.534 -2.434 RESID 684 (L): H 7.660 7.660 7.331 0.329 RESID 686 (K): N 123.600 123.600 119.921 3.679 RESID 686 (K): H 8.960 8.960 8.431 0.529 RESID 687 (Y): N 114.200 114.200 116.722 -2.522 RESID 687 (Y): H 8.150 8.150 8.045 0.105 RESID 688 (T): N 118.500 118.500 116.110 2.390 RESID 688 (T): H 6.970 6.970 7.738 -0.768 RESID 689 (I): N 122.100 122.100 120.815 1.285 RESID 689 (I): H 7.280 7.280 7.372 -0.092 RESID 690 (I): N 120.400 120.400 121.456 -1.056 RESID 690 (I): H 8.630 8.630 7.630 1.000 RESID 691 (K): N 119.600 119.600 119.570 0.030 RESID 691 (K): H 8.010 8.010 8.418 -0.408 RESID 692 (F): N 120.300 120.300 121.351 -1.051 RESID 692 (F): H 7.820 7.820 7.675 0.145 RESID 693 (F): N 118.200 118.200 118.230 -0.030 RESID 693 (F): H 8.110 8.110 8.668 -0.558 RESID 694 (Q): N 119.300 119.300 119.339 -0.039 RESID 694 (Q): H 8.550 8.550 8.289 0.261 RESID 695 (N): N 118.900 118.900 117.979 0.921 RESID 695 (N): H 8.560 8.560 7.853 0.707 RESID 696 (Q): N 119.700 119.700 119.671 0.029 RESID 696 (Q): H 8.020 8.020 7.637 0.383 RESID 697 (R): N 118.300 118.300 118.734 -0.434 RESID 697 (R): H 8.240 8.240 7.550 0.690 RESID 698 (Y): N 120.300 120.300 116.424 3.876 RESID 698 (Y): H 7.930 7.930 8.034 -0.104 RESID 699 (Y): N 120.100 120.100 121.186 -1.086 RESID 699 (Y): H 8.290 8.290 8.312 -0.022 RESID 700 (L): N 119.800 119.800 112.735 7.065 RESID 700 (L): H 8.100 8.100 7.793 0.307 RESID 701 (K): N 118.600 118.600 118.438 0.162 RESID 701 (K): H 7.750 7.750 7.307 0.443 RESID 702 (H): N 115.700 115.700 116.838 -1.138 RESID 702 (H): H 7.810 7.810 7.656 0.154 RESID 703 (H): N 117.800 117.800 117.528 0.272 RESID 703 (H): H 8.150 8.150 7.829 0.321 RESID 704 (G): N 109.300 109.300 108.172 1.128 RESID 704 (G): H 8.270 8.270 8.395 -0.125 RESID 705 (K): N 119.800 119.800 120.191 -0.391 RESID 705 (K): H 8.060 8.060 7.892 0.168 RESID 706 (L): N 123.000 123.000 125.346 -2.346 RESID 706 (L): H 8.250 8.250 8.608 -0.358 N HA C CA CB H RESID 643 (Q): 0.104 ----- ----- ----- ----- 0.076 RESID 644 (K): 0.595 ----- ----- ----- ----- -0.158 RESID 645 (T): 0.134 ----- ----- ----- ----- -0.182 RESID 646 (R): -2.674 ----- ----- ----- ----- -0.136 RESID 648 (R): 4.844 ----- ----- ----- ----- 0.102 RESID 649 (T): -2.587 ----- ----- ----- ----- -0.225 RESID 650 (K): -5.085 ----- ----- ----- ----- -0.341 RESID 651 (I): -0.297 ----- ----- ----- ----- 0.097 RESID 652 (S): 3.257 ----- ----- ----- ----- 0.351 RESID 653 (V): -4.963 ----- ----- ----- ----- -0.124 RESID 654 (E): 0.823 ----- ----- ----- ----- 0.008 RESID 655 (A): 1.812 ----- ----- ----- ----- 0.635 RESID 656 (L): -0.548 ----- ----- ----- ----- 0.636 RESID 657 (G): -1.630 ----- ----- ----- ----- -0.118 RESID 658 (I): 1.602 ----- ----- ----- ----- -0.282 RESID 659 (L): 1.804 ----- ----- ----- ----- -0.051 RESID 660 (Q): 0.892 ----- ----- ----- ----- 1.031 RESID 661 (S): 0.294 ----- ----- ----- ----- 0.463 RESID 662 (F): 0.486 ----- ----- ----- ----- 0.182 RESID 663 (I): 1.054 ----- ----- ----- ----- 0.734 RESID 664 (Q): -1.201 ----- ----- ----- ----- -0.042 RESID 665 (D): -0.772 ----- ----- ----- ----- -0.099 RESID 666 (V): 3.810 ----- ----- ----- ----- 0.525 RESID 667 (G): 2.745 ----- ----- ----- ----- 0.237 RESID 668 (L): -7.568 ----- ----- ----- ----- -0.624 RESID 669 (Y): -0.686 ----- ----- ----- ----- 0.415 RESID 671 (D): 2.940 ----- ----- ----- ----- -0.026 RESID 672 (E): -2.793 ----- ----- ----- ----- -0.202 RESID 673 (E): 0.989 ----- ----- ----- ----- -0.500 RESID 674 (A): 2.023 ----- ----- ----- ----- 0.182 RESID 675 (I): 0.244 ----- ----- ----- ----- 0.613 RESID 676 (Q): 0.457 ----- ----- ----- ----- 0.431 RESID 677 (T): 1.223 ----- ----- ----- ----- 0.506 RESID 678 (L): 0.780 ----- ----- ----- ----- 0.463 RESID 679 (S): -1.641 ----- ----- ----- ----- 0.078 RESID 680 (A): -0.968 ----- ----- ----- ----- 0.462 RESID 681 (Q): 0.298 ----- ----- ----- ----- 0.905 RESID 682 (L): -2.958 ----- ----- ----- ----- -0.231 RESID 683 (D): 4.065 ----- ----- ----- ----- -0.061 RESID 684 (L): -2.434 ----- ----- ----- ----- 0.329 RESID 686 (K): 3.679 ----- ----- ----- ----- 0.529 RESID 687 (Y): -2.522 ----- ----- ----- ----- 0.105 RESID 688 (T): 2.390 ----- ----- ----- ----- -0.768 RESID 689 (I): 1.285 ----- ----- ----- ----- -0.092 RESID 690 (I): -1.056 ----- ----- ----- ----- 1.000 RESID 691 (K): 0.030 ----- ----- ----- ----- -0.408 RESID 692 (F): -1.051 ----- ----- ----- ----- 0.145 RESID 693 (F): -0.030 ----- ----- ----- ----- -0.558 RESID 694 (Q): -0.039 ----- ----- ----- ----- 0.261 RESID 695 (N): 0.921 ----- ----- ----- ----- 0.707 RESID 696 (Q): 0.029 ----- ----- ----- ----- 0.383 RESID 697 (R): -0.434 ----- ----- ----- ----- 0.690 RESID 698 (Y): 3.876 ----- ----- ----- ----- -0.104 RESID 699 (Y): -1.086 ----- ----- ----- ----- -0.022 RESID 700 (L): 7.065 ----- ----- ----- ----- 0.307 RESID 701 (K): 0.162 ----- ----- ----- ----- 0.443 RESID 702 (H): -1.138 ----- ----- ----- ----- 0.154 RESID 703 (H): 0.272 ----- ----- ----- ----- 0.321 RESID 704 (G): 1.128 ----- ----- ----- ----- -0.125 RESID 705 (K): -0.391 ----- ----- ----- ----- 0.168 RESID 706 (L): -2.346 ----- ----- ----- ----- -0.358 DATA CS_STAT_INFO N RMS: 2.408 ppm Count: 62 Average Difference: -0.143 +/- 2.424 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.418 ppm Count: 62 Average Difference: -0.145 +/- 0.395 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 642 (R): N 121.900 121.900 120.672 1.228 RESID 642 (R): H 8.390 8.390 8.394 -0.004 RESID 643 (Q): N 121.300 121.300 119.358 1.942 RESID 643 (Q): H 8.410 8.410 8.088 0.322 RESID 644 (K): N 122.900 122.900 120.011 2.889 RESID 644 (K): H 8.400 8.400 8.379 0.021 RESID 645 (T): N 115.800 115.800 115.173 0.627 RESID 645 (T): H 8.160 8.160 8.239 -0.079 RESID 646 (R): N 124.900 124.900 119.601 5.299 RESID 646 (R): H 8.410 8.410 8.365 0.045 RESID 648 (R): N 122.200 122.200 117.423 4.777 RESID 648 (R): H 8.600 8.600 7.627 0.973 RESID 649 (T): N 114.700 114.700 114.421 0.279 RESID 649 (T): H 8.250 8.250 8.045 0.205 RESID 650 (K): N 124.300 124.300 121.612 2.688 RESID 650 (K): H 8.120 8.120 7.803 0.317 RESID 651 (I): N 124.100 124.100 124.028 0.072 RESID 651 (I): H 8.300 8.300 8.303 -0.003 RESID 652 (S): N 124.800 124.800 120.766 4.034 RESID 652 (S): H 8.730 8.730 8.315 0.415 RESID 653 (V): N 120.100 120.100 124.891 -4.791 RESID 653 (V): H 8.640 8.640 8.672 -0.032 RESID 654 (E): N 121.300 121.300 119.368 1.932 RESID 654 (E): H 8.710 8.710 8.812 -0.102 RESID 655 (A): N 123.700 123.700 121.787 1.913 RESID 655 (A): H 7.980 7.980 7.502 0.478 RESID 656 (L): N 118.900 118.900 119.611 -0.711 RESID 656 (L): H 8.560 8.560 7.616 0.944 RESID 657 (G): N 105.500 105.500 107.456 -1.956 RESID 657 (G): H 7.810 7.810 8.318 -0.508 RESID 658 (I): N 124.200 124.200 122.555 1.645 RESID 658 (I): H 7.430 7.430 7.398 0.032 RESID 659 (L): N 122.600 122.600 120.566 2.034 RESID 659 (L): H 8.370 8.370 7.799 0.571 RESID 660 (Q): N 117.700 117.700 118.047 -0.347 RESID 660 (Q): H 8.850 8.850 8.084 0.766 RESID 661 (S): N 116.800 116.800 116.792 0.008 RESID 661 (S): H 8.070 8.070 7.693 0.377 RESID 662 (F): N 123.800 123.800 123.098 0.702 RESID 662 (F): H 8.140 8.140 8.020 0.120 RESID 663 (I): N 120.800 120.800 119.629 1.171 RESID 663 (I): H 8.410 8.410 7.751 0.659 RESID 664 (Q): N 117.500 117.500 118.575 -1.075 RESID 664 (Q): H 7.750 7.750 8.078 -0.328 RESID 665 (D): N 117.600 117.600 117.932 -0.332 RESID 665 (D): H 8.150 8.150 8.273 -0.123 RESID 666 (V): N 120.300 120.300 116.156 4.144 RESID 666 (V): H 8.480 8.480 7.854 0.626 RESID 667 (G): N 109.700 109.700 107.109 2.591 RESID 667 (G): H 7.880 7.880 7.699 0.181 RESID 668 (L): N 114.100 114.100 121.586 -7.486 RESID 668 (L): H 8.050 8.050 8.187 -0.137 RESID 669 (Y): N 117.500 117.500 118.910 -1.410 RESID 669 (Y): H 8.450 8.450 7.799 0.651 RESID 671 (D): N 121.400 121.400 116.289 5.111 RESID 671 (D): H 8.320 8.320 8.185 0.135 RESID 672 (E): N 118.100 118.100 119.823 -1.723 RESID 672 (E): H 8.460 8.460 8.793 -0.333 RESID 673 (E): N 119.900 119.900 118.909 0.991 RESID 673 (E): H 8.230 8.230 8.150 0.080 RESID 674 (A): N 124.700 124.700 122.956 1.744 RESID 674 (A): H 8.350 8.350 7.229 1.121 RESID 675 (I): N 118.100 118.100 118.892 -0.792 RESID 675 (I): H 8.220 8.220 8.497 -0.277 RESID 676 (Q): N 120.100 120.100 119.761 0.339 RESID 676 (Q): H 8.170 8.170 7.998 0.172 RESID 677 (T): N 118.600 118.600 117.386 1.214 RESID 677 (T): H 8.530 8.530 7.609 0.921 RESID 678 (L): N 122.800 122.800 122.276 0.524 RESID 678 (L): H 8.480 8.480 8.342 0.138 RESID 679 (S): N 113.500 113.500 114.546 -1.046 RESID 679 (S): H 8.320 8.320 8.285 0.035 RESID 680 (A): N 121.500 121.500 123.456 -1.956 RESID 680 (A): H 7.860 7.860 7.365 0.495 RESID 681 (Q): N 118.100 118.100 117.499 0.601 RESID 681 (Q): H 8.450 8.450 7.818 0.632 RESID 682 (L): N 114.800 114.800 116.935 -2.135 RESID 682 (L): H 8.150 8.150 7.826 0.324 RESID 683 (D): N 119.600 119.600 116.613 2.987 RESID 683 (D): H 7.830 7.830 7.930 -0.100 RESID 684 (L): N 117.100 117.100 118.692 -1.592 RESID 684 (L): H 7.660 7.660 7.539 0.121 RESID 686 (K): N 123.600 123.600 118.776 4.824 RESID 686 (K): H 8.960 8.960 8.326 0.634 RESID 687 (Y): N 114.200 114.200 116.073 -1.873 RESID 687 (Y): H 8.150 8.150 7.807 0.343 RESID 688 (T): N 118.500 118.500 116.953 1.547 RESID 688 (T): H 6.970 6.970 7.654 -0.684 RESID 689 (I): N 122.100 122.100 121.943 0.157 RESID 689 (I): H 7.280 7.280 7.268 0.012 RESID 690 (I): N 120.400 120.400 120.374 0.026 RESID 690 (I): H 8.630 8.630 7.895 0.735 RESID 691 (K): N 119.600 119.600 119.872 -0.272 RESID 691 (K): H 8.010 8.010 7.714 0.296 RESID 692 (F): N 120.300 120.300 121.195 -0.895 RESID 692 (F): H 7.820 7.820 7.842 -0.022 RESID 693 (F): N 118.200 118.200 118.655 -0.455 RESID 693 (F): H 8.110 8.110 8.269 -0.159 RESID 694 (Q): N 119.300 119.300 117.373 1.927 RESID 694 (Q): H 8.550 8.550 8.544 0.006 RESID 695 (N): N 118.900 118.900 117.550 1.350 RESID 695 (N): H 8.560 8.560 7.811 0.749 RESID 696 (Q): N 119.700 119.700 118.774 0.926 RESID 696 (Q): H 8.020 8.020 7.912 0.108 RESID 697 (R): N 118.300 118.300 119.441 -1.141 RESID 697 (R): H 8.240 8.240 7.747 0.493 RESID 698 (Y): N 120.300 120.300 113.831 6.469 RESID 698 (Y): H 7.930 7.930 7.715 0.215 RESID 699 (Y): N 120.100 120.100 120.902 -0.802 RESID 699 (Y): H 8.290 8.290 7.662 0.628 RESID 700 (L): N 119.800 119.800 118.885 0.915 RESID 700 (L): H 8.100 8.100 7.845 0.255 RESID 701 (K): N 118.600 118.600 119.193 -0.593 RESID 701 (K): H 7.750 7.750 7.673 0.077 RESID 702 (H): N 115.700 115.700 117.848 -2.148 RESID 702 (H): H 7.810 7.810 8.188 -0.378 RESID 703 (H): N 117.800 117.800 118.797 -0.997 RESID 703 (H): H 8.150 8.150 7.550 0.600 RESID 704 (G): N 109.300 109.300 112.679 -3.379 RESID 704 (G): H 8.270 8.270 8.465 -0.195 RESID 705 (K): N 119.800 119.800 119.623 0.177 RESID 705 (K): H 8.060 8.060 7.962 0.098 RESID 706 (L): N 123.000 123.000 118.977 4.023 RESID 706 (L): H 8.250 8.250 8.074 0.176 N HA C CA CB H RESID 643 (Q): 1.942 ----- ----- ----- ----- 0.322 RESID 644 (K): 2.889 ----- ----- ----- ----- 0.021 RESID 645 (T): 0.627 ----- ----- ----- ----- -0.079 RESID 646 (R): 5.299 ----- ----- ----- ----- 0.045 RESID 648 (R): 4.777 ----- ----- ----- ----- 0.973 RESID 649 (T): 0.279 ----- ----- ----- ----- 0.205 RESID 650 (K): 2.688 ----- ----- ----- ----- 0.317 RESID 651 (I): 0.072 ----- ----- ----- ----- -0.003 RESID 652 (S): 4.034 ----- ----- ----- ----- 0.415 RESID 653 (V): -4.791 ----- ----- ----- ----- -0.032 RESID 654 (E): 1.932 ----- ----- ----- ----- -0.102 RESID 655 (A): 1.913 ----- ----- ----- ----- 0.478 RESID 656 (L): -0.711 ----- ----- ----- ----- 0.944 RESID 657 (G): -1.956 ----- ----- ----- ----- -0.508 RESID 658 (I): 1.645 ----- ----- ----- ----- 0.032 RESID 659 (L): 2.034 ----- ----- ----- ----- 0.571 RESID 660 (Q): -0.347 ----- ----- ----- ----- 0.766 RESID 661 (S): 0.008 ----- ----- ----- ----- 0.377 RESID 662 (F): 0.702 ----- ----- ----- ----- 0.120 RESID 663 (I): 1.171 ----- ----- ----- ----- 0.659 RESID 664 (Q): -1.075 ----- ----- ----- ----- -0.328 RESID 665 (D): -0.332 ----- ----- ----- ----- -0.123 RESID 666 (V): 4.144 ----- ----- ----- ----- 0.626 RESID 667 (G): 2.591 ----- ----- ----- ----- 0.181 RESID 668 (L): -7.486 ----- ----- ----- ----- -0.137 RESID 669 (Y): -1.410 ----- ----- ----- ----- 0.651 RESID 671 (D): 5.111 ----- ----- ----- ----- 0.135 RESID 672 (E): -1.723 ----- ----- ----- ----- -0.333 RESID 673 (E): 0.991 ----- ----- ----- ----- 0.080 RESID 674 (A): 1.744 ----- ----- ----- ----- 1.121 RESID 675 (I): -0.792 ----- ----- ----- ----- -0.277 RESID 676 (Q): 0.339 ----- ----- ----- ----- 0.172 RESID 677 (T): 1.214 ----- ----- ----- ----- 0.921 RESID 678 (L): 0.524 ----- ----- ----- ----- 0.138 RESID 679 (S): -1.046 ----- ----- ----- ----- 0.035 RESID 680 (A): -1.956 ----- ----- ----- ----- 0.495 RESID 681 (Q): 0.601 ----- ----- ----- ----- 0.632 RESID 682 (L): -2.135 ----- ----- ----- ----- 0.324 RESID 683 (D): 2.987 ----- ----- ----- ----- -0.100 RESID 684 (L): -1.592 ----- ----- ----- ----- 0.121 RESID 686 (K): 4.824 ----- ----- ----- ----- 0.634 RESID 687 (Y): -1.873 ----- ----- ----- ----- 0.343 RESID 688 (T): 1.547 ----- ----- ----- ----- -0.684 RESID 689 (I): 0.157 ----- ----- ----- ----- 0.012 RESID 690 (I): 0.026 ----- ----- ----- ----- 0.735 RESID 691 (K): -0.272 ----- ----- ----- ----- 0.296 RESID 692 (F): -0.895 ----- ----- ----- ----- -0.022 RESID 693 (F): -0.455 ----- ----- ----- ----- -0.159 RESID 694 (Q): 1.927 ----- ----- ----- ----- 0.006 RESID 695 (N): 1.350 ----- ----- ----- ----- 0.749 RESID 696 (Q): 0.926 ----- ----- ----- ----- 0.108 RESID 697 (R): -1.141 ----- ----- ----- ----- 0.493 RESID 698 (Y): 6.469 ----- ----- ----- ----- 0.215 RESID 699 (Y): -0.802 ----- ----- ----- ----- 0.628 RESID 700 (L): 0.915 ----- ----- ----- ----- 0.255 RESID 701 (K): -0.593 ----- ----- ----- ----- 0.077 RESID 702 (H): -2.148 ----- ----- ----- ----- -0.378 RESID 703 (H): -0.997 ----- ----- ----- ----- 0.600 RESID 704 (G): -3.379 ----- ----- ----- ----- -0.195 RESID 705 (K): 0.177 ----- ----- ----- ----- 0.098 RESID 706 (L): 4.023 ----- ----- ----- ----- 0.176 DATA CS_STAT_INFO N RMS: 2.498 ppm Count: 62 Average Difference: -0.579 +/- 2.450 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.439 ppm Count: 62 Average Difference: -0.223 +/- 0.381 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 642 (R): N 121.900 121.900 120.414 1.486 RESID 642 (R): H 8.390 8.390 8.641 -0.251 RESID 643 (Q): N 121.300 121.300 121.001 0.299 RESID 643 (Q): H 8.410 8.410 8.188 0.222 RESID 644 (K): N 122.900 122.900 122.591 0.309 RESID 644 (K): H 8.400 8.400 8.515 -0.115 RESID 645 (T): N 115.800 115.800 117.934 -2.134 RESID 645 (T): H 8.160 8.160 8.661 -0.501 RESID 646 (R): N 124.900 124.900 127.513 -2.613 RESID 646 (R): H 8.410 8.410 8.287 0.123 RESID 648 (R): N 122.200 122.200 118.856 3.344 RESID 648 (R): H 8.600 8.600 8.451 0.149 RESID 649 (T): N 114.700 114.700 118.085 -3.385 RESID 649 (T): H 8.250 8.250 8.152 0.098 RESID 650 (K): N 124.300 124.300 125.962 -1.662 RESID 650 (K): H 8.120 8.120 8.380 -0.260 RESID 651 (I): N 124.100 124.100 118.227 5.873 RESID 651 (I): H 8.300 8.300 8.463 -0.163 RESID 652 (S): N 124.800 124.800 120.819 3.981 RESID 652 (S): H 8.730 8.730 8.307 0.423 RESID 653 (V): N 120.100 120.100 123.260 -3.160 RESID 653 (V): H 8.640 8.640 8.753 -0.113 RESID 654 (E): N 121.300 121.300 119.826 1.474 RESID 654 (E): H 8.710 8.710 8.691 0.019 RESID 655 (A): N 123.700 123.700 121.715 1.985 RESID 655 (A): H 7.980 7.980 7.485 0.495 RESID 656 (L): N 118.900 118.900 120.115 -1.215 RESID 656 (L): H 8.560 8.560 7.503 1.057 RESID 657 (G): N 105.500 105.500 106.988 -1.488 RESID 657 (G): H 7.810 7.810 7.730 0.080 RESID 658 (I): N 124.200 124.200 122.674 1.526 RESID 658 (I): H 7.430 7.430 7.436 -0.006 RESID 659 (L): N 122.600 122.600 120.989 1.611 RESID 659 (L): H 8.370 8.370 8.053 0.317 RESID 660 (Q): N 117.700 117.700 117.884 -0.184 RESID 660 (Q): H 8.850 8.850 8.336 0.514 RESID 661 (S): N 116.800 116.800 115.906 0.894 RESID 661 (S): H 8.070 8.070 7.851 0.219 RESID 662 (F): N 123.800 123.800 122.998 0.802 RESID 662 (F): H 8.140 8.140 7.490 0.650 RESID 663 (I): N 120.800 120.800 119.754 1.046 RESID 663 (I): H 8.410 8.410 7.679 0.731 RESID 664 (Q): N 117.500 117.500 118.930 -1.430 RESID 664 (Q): H 7.750 7.750 7.864 -0.114 RESID 665 (D): N 117.600 117.600 118.702 -1.102 RESID 665 (D): H 8.150 8.150 7.926 0.224 RESID 666 (V): N 120.300 120.300 118.143 2.157 RESID 666 (V): H 8.480 8.480 7.833 0.647 RESID 667 (G): N 109.700 109.700 105.787 3.913 RESID 667 (G): H 7.880 7.880 7.739 0.141 RESID 668 (L): N 114.100 114.100 122.474 -8.374 RESID 668 (L): H 8.050 8.050 8.659 -0.609 RESID 669 (Y): N 117.500 117.500 119.005 -1.505 RESID 669 (Y): H 8.450 8.450 7.931 0.519 RESID 671 (D): N 121.400 121.400 122.612 -1.212 RESID 671 (D): H 8.320 8.320 8.304 0.016 RESID 672 (E): N 118.100 118.100 120.632 -2.532 RESID 672 (E): H 8.460 8.460 8.769 -0.309 RESID 673 (E): N 119.900 119.900 119.468 0.432 RESID 673 (E): H 8.230 8.230 8.591 -0.361 RESID 674 (A): N 124.700 124.700 122.296 2.404 RESID 674 (A): H 8.350 8.350 8.125 0.225 RESID 675 (I): N 118.100 118.100 117.299 0.801 RESID 675 (I): H 8.220 8.220 7.886 0.334 RESID 676 (Q): N 120.100 120.100 119.514 0.586 RESID 676 (Q): H 8.170 8.170 7.557 0.613 RESID 677 (T): N 118.600 118.600 117.932 0.668 RESID 677 (T): H 8.530 8.530 8.132 0.398 RESID 678 (L): N 122.800 122.800 121.052 1.748 RESID 678 (L): H 8.480 8.480 8.221 0.259 RESID 679 (S): N 113.500 113.500 114.934 -1.434 RESID 679 (S): H 8.320 8.320 7.822 0.497 RESID 680 (A): N 121.500 121.500 124.189 -2.689 RESID 680 (A): H 7.860 7.860 7.384 0.476 RESID 681 (Q): N 118.100 118.100 118.257 -0.157 RESID 681 (Q): H 8.450 8.450 8.028 0.422 RESID 682 (L): N 114.800 114.800 117.397 -2.597 RESID 682 (L): H 8.150 8.150 7.851 0.299 RESID 683 (D): N 119.600 119.600 116.461 3.139 RESID 683 (D): H 7.830 7.830 7.712 0.118 RESID 684 (L): N 117.100 117.100 119.619 -2.519 RESID 684 (L): H 7.660 7.660 8.025 -0.365 RESID 686 (K): N 123.600 123.600 118.978 4.622 RESID 686 (K): H 8.960 8.960 8.437 0.523 RESID 687 (Y): N 114.200 114.200 117.156 -2.956 RESID 687 (Y): H 8.150 8.150 8.115 0.035 RESID 688 (T): N 118.500 118.500 115.995 2.505 RESID 688 (T): H 6.970 6.970 7.714 -0.744 RESID 689 (I): N 122.100 122.100 121.175 0.925 RESID 689 (I): H 7.280 7.280 7.407 -0.127 RESID 690 (I): N 120.400 120.400 121.068 -0.668 RESID 690 (I): H 8.630 8.630 7.639 0.991 RESID 691 (K): N 119.600 119.600 119.740 -0.140 RESID 691 (K): H 8.010 8.010 8.549 -0.539 RESID 692 (F): N 120.300 120.300 121.134 -0.834 RESID 692 (F): H 7.820 7.820 7.953 -0.133 RESID 693 (F): N 118.200 118.200 117.827 0.373 RESID 693 (F): H 8.110 8.110 8.850 -0.740 RESID 694 (Q): N 119.300 119.300 118.063 1.237 RESID 694 (Q): H 8.550 8.550 8.494 0.056 RESID 695 (N): N 118.900 118.900 119.534 -0.634 RESID 695 (N): H 8.560 8.560 8.439 0.121 RESID 696 (Q): N 119.700 119.700 118.292 1.408 RESID 696 (Q): H 8.020 8.020 8.099 -0.079 RESID 697 (R): N 118.300 118.300 118.339 -0.039 RESID 697 (R): H 8.240 8.240 7.550 0.690 RESID 698 (Y): N 120.300 120.300 118.923 1.377 RESID 698 (Y): H 7.930 7.930 7.735 0.195 RESID 699 (Y): N 120.100 120.100 119.789 0.311 RESID 699 (Y): H 8.290 8.290 8.758 -0.468 RESID 700 (L): N 119.800 119.800 116.349 3.451 RESID 700 (L): H 8.100 8.100 7.472 0.628 RESID 701 (K): N 118.600 118.600 118.133 0.467 RESID 701 (K): H 7.750 7.750 7.373 0.377 RESID 702 (H): N 115.700 115.700 117.951 -2.251 RESID 702 (H): H 7.810 7.810 8.464 -0.654 RESID 703 (H): N 117.800 117.800 114.513 3.287 RESID 703 (H): H 8.150 8.150 7.855 0.295 RESID 704 (G): N 109.300 109.300 106.904 2.396 RESID 704 (G): H 8.270 8.270 7.968 0.302 RESID 705 (K): N 119.800 119.800 119.685 0.115 RESID 705 (K): H 8.060 8.060 7.797 0.263 RESID 706 (L): N 123.000 123.000 123.966 -0.966 RESID 706 (L): H 8.250 8.250 8.634 -0.384 N HA C CA CB H RESID 643 (Q): 0.299 ----- ----- ----- ----- 0.222 RESID 644 (K): 0.309 ----- ----- ----- ----- -0.115 RESID 645 (T): -2.134 ----- ----- ----- ----- -0.501 RESID 646 (R): -2.613 ----- ----- ----- ----- 0.123 RESID 648 (R): 3.344 ----- ----- ----- ----- 0.149 RESID 649 (T): -3.385 ----- ----- ----- ----- 0.098 RESID 650 (K): -1.662 ----- ----- ----- ----- -0.260 RESID 651 (I): 5.873 ----- ----- ----- ----- -0.163 RESID 652 (S): 3.981 ----- ----- ----- ----- 0.423 RESID 653 (V): -3.160 ----- ----- ----- ----- -0.113 RESID 654 (E): 1.474 ----- ----- ----- ----- 0.019 RESID 655 (A): 1.985 ----- ----- ----- ----- 0.495 RESID 656 (L): -1.215 ----- ----- ----- ----- 1.057 RESID 657 (G): -1.488 ----- ----- ----- ----- 0.080 RESID 658 (I): 1.526 ----- ----- ----- ----- -0.006 RESID 659 (L): 1.611 ----- ----- ----- ----- 0.317 RESID 660 (Q): -0.184 ----- ----- ----- ----- 0.514 RESID 661 (S): 0.894 ----- ----- ----- ----- 0.219 RESID 662 (F): 0.802 ----- ----- ----- ----- 0.650 RESID 663 (I): 1.046 ----- ----- ----- ----- 0.731 RESID 664 (Q): -1.430 ----- ----- ----- ----- -0.114 RESID 665 (D): -1.102 ----- ----- ----- ----- 0.224 RESID 666 (V): 2.157 ----- ----- ----- ----- 0.647 RESID 667 (G): 3.913 ----- ----- ----- ----- 0.141 RESID 668 (L): -8.374 ----- ----- ----- ----- -0.609 RESID 669 (Y): -1.505 ----- ----- ----- ----- 0.519 RESID 671 (D): -1.212 ----- ----- ----- ----- 0.016 RESID 672 (E): -2.532 ----- ----- ----- ----- -0.309 RESID 673 (E): 0.432 ----- ----- ----- ----- -0.361 RESID 674 (A): 2.404 ----- ----- ----- ----- 0.225 RESID 675 (I): 0.801 ----- ----- ----- ----- 0.334 RESID 676 (Q): 0.586 ----- ----- ----- ----- 0.613 RESID 677 (T): 0.668 ----- ----- ----- ----- 0.398 RESID 678 (L): 1.748 ----- ----- ----- ----- 0.259 RESID 679 (S): -1.434 ----- ----- ----- ----- 0.497 RESID 680 (A): -2.689 ----- ----- ----- ----- 0.476 RESID 681 (Q): -0.157 ----- ----- ----- ----- 0.422 RESID 682 (L): -2.597 ----- ----- ----- ----- 0.299 RESID 683 (D): 3.139 ----- ----- ----- ----- 0.118 RESID 684 (L): -2.519 ----- ----- ----- ----- -0.365 RESID 686 (K): 4.622 ----- ----- ----- ----- 0.523 RESID 687 (Y): -2.956 ----- ----- ----- ----- 0.035 RESID 688 (T): 2.505 ----- ----- ----- ----- -0.744 RESID 689 (I): 0.925 ----- ----- ----- ----- -0.127 RESID 690 (I): -0.668 ----- ----- ----- ----- 0.991 RESID 691 (K): -0.140 ----- ----- ----- ----- -0.539 RESID 692 (F): -0.834 ----- ----- ----- ----- -0.133 RESID 693 (F): 0.373 ----- ----- ----- ----- -0.740 RESID 694 (Q): 1.237 ----- ----- ----- ----- 0.056 RESID 695 (N): -0.634 ----- ----- ----- ----- 0.121 RESID 696 (Q): 1.408 ----- ----- ----- ----- -0.079 RESID 697 (R): -0.039 ----- ----- ----- ----- 0.690 RESID 698 (Y): 1.377 ----- ----- ----- ----- 0.195 RESID 699 (Y): 0.311 ----- ----- ----- ----- -0.468 RESID 700 (L): 3.451 ----- ----- ----- ----- 0.628 RESID 701 (K): 0.467 ----- ----- ----- ----- 0.377 RESID 702 (H): -2.251 ----- ----- ----- ----- -0.654 RESID 703 (H): 3.287 ----- ----- ----- ----- 0.295 RESID 704 (G): 2.396 ----- ----- ----- ----- 0.302 RESID 705 (K): 0.115 ----- ----- ----- ----- 0.263 RESID 706 (L): -0.966 ----- ----- ----- ----- -0.384 DATA CS_STAT_INFO N RMS: 2.349 ppm Count: 62 Average Difference: -0.211 +/- 2.359 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.426 ppm Count: 62 Average Difference: -0.125 +/- 0.411 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 642 (R): N 121.900 121.900 120.877 1.023 RESID 642 (R): H 8.390 8.390 8.295 0.095 RESID 643 (Q): N 121.300 121.300 120.995 0.305 RESID 643 (Q): H 8.410 8.410 8.415 -0.005 RESID 644 (K): N 122.900 122.900 122.153 0.747 RESID 644 (K): H 8.400 8.400 8.503 -0.103 RESID 645 (T): N 115.800 115.800 116.821 -1.021 RESID 645 (T): H 8.160 8.160 8.064 0.096 RESID 646 (R): N 124.900 124.900 124.400 0.500 RESID 646 (R): H 8.410 8.410 8.424 -0.014 RESID 648 (R): N 122.200 122.200 125.715 -3.515 RESID 648 (R): H 8.600 8.600 8.187 0.413 RESID 649 (T): N 114.700 114.700 116.417 -1.717 RESID 649 (T): H 8.250 8.250 8.614 -0.364 RESID 650 (K): N 124.300 124.300 125.368 -1.068 RESID 650 (K): H 8.120 8.120 8.025 0.095 RESID 651 (I): N 124.100 124.100 124.346 -0.246 RESID 651 (I): H 8.300 8.300 8.418 -0.118 RESID 652 (S): N 124.800 124.800 120.142 4.658 RESID 652 (S): H 8.730 8.730 8.439 0.291 RESID 653 (V): N 120.100 120.100 124.455 -4.355 RESID 653 (V): H 8.640 8.640 8.814 -0.174 RESID 654 (E): N 121.300 121.300 119.641 1.659 RESID 654 (E): H 8.710 8.710 8.528 0.182 RESID 655 (A): N 123.700 123.700 121.514 2.186 RESID 655 (A): H 7.980 7.980 7.463 0.517 RESID 656 (L): N 118.900 118.900 119.707 -0.807 RESID 656 (L): H 8.560 8.560 7.916 0.644 RESID 657 (G): N 105.500 105.500 107.333 -1.833 RESID 657 (G): H 7.810 7.810 8.215 -0.405 RESID 658 (I): N 124.200 124.200 122.639 1.561 RESID 658 (I): H 7.430 7.430 7.371 0.059 RESID 659 (L): N 122.600 122.600 119.928 2.672 RESID 659 (L): H 8.370 8.370 7.668 0.702 RESID 660 (Q): N 117.700 117.700 118.593 -0.893 RESID 660 (Q): H 8.850 8.850 8.376 0.474 RESID 661 (S): N 116.800 116.800 116.007 0.793 RESID 661 (S): H 8.070 8.070 7.708 0.362 RESID 662 (F): N 123.800 123.800 123.619 0.181 RESID 662 (F): H 8.140 8.140 7.674 0.466 RESID 663 (I): N 120.800 120.800 115.636 5.164 RESID 663 (I): H 8.410 8.410 7.964 0.446 RESID 664 (Q): N 117.500 117.500 119.368 -1.868 RESID 664 (Q): H 7.750 7.750 7.981 -0.231 RESID 665 (D): N 117.600 117.600 118.623 -1.023 RESID 665 (D): H 8.150 8.150 8.201 -0.051 RESID 666 (V): N 120.300 120.300 118.460 1.840 RESID 666 (V): H 8.480 8.480 7.668 0.812 RESID 667 (G): N 109.700 109.700 106.678 3.022 RESID 667 (G): H 7.880 7.880 8.068 -0.188 RESID 668 (L): N 114.100 114.100 121.670 -7.570 RESID 668 (L): H 8.050 8.050 8.747 -0.697 RESID 669 (Y): N 117.500 117.500 118.450 -0.950 RESID 669 (Y): H 8.450 8.450 8.006 0.444 RESID 671 (D): N 121.400 121.400 118.136 3.264 RESID 671 (D): H 8.320 8.320 8.281 0.039 RESID 672 (E): N 118.100 118.100 120.911 -2.811 RESID 672 (E): H 8.460 8.460 8.808 -0.348 RESID 673 (E): N 119.900 119.900 119.410 0.490 RESID 673 (E): H 8.230 8.230 8.637 -0.407 RESID 674 (A): N 124.700 124.700 122.253 2.447 RESID 674 (A): H 8.350 8.350 7.898 0.452 RESID 675 (I): N 118.100 118.100 118.412 -0.312 RESID 675 (I): H 8.220 8.220 8.233 -0.013 RESID 676 (Q): N 120.100 120.100 118.616 1.484 RESID 676 (Q): H 8.170 8.170 7.831 0.339 RESID 677 (T): N 118.600 118.600 117.092 1.508 RESID 677 (T): H 8.530 8.530 7.407 1.123 RESID 678 (L): N 122.800 122.800 122.411 0.389 RESID 678 (L): H 8.480 8.480 8.120 0.360 RESID 679 (S): N 113.500 113.500 115.643 -2.143 RESID 679 (S): H 8.320 8.320 7.976 0.344 RESID 680 (A): N 121.500 121.500 124.745 -3.245 RESID 680 (A): H 7.860 7.860 7.554 0.306 RESID 681 (Q): N 118.100 118.100 117.948 0.152 RESID 681 (Q): H 8.450 8.450 7.849 0.601 RESID 682 (L): N 114.800 114.800 118.046 -3.246 RESID 682 (L): H 8.150 8.150 7.667 0.483 RESID 683 (D): N 119.600 119.600 116.975 2.625 RESID 683 (D): H 7.830 7.830 7.691 0.139 RESID 684 (L): N 117.100 117.100 120.653 -3.553 RESID 684 (L): H 7.660 7.660 7.907 -0.247 RESID 686 (K): N 123.600 123.600 122.019 1.581 RESID 686 (K): H 8.960 8.960 8.356 0.604 RESID 687 (Y): N 114.200 114.200 117.121 -2.921 RESID 687 (Y): H 8.150 8.150 8.043 0.107 RESID 688 (T): N 118.500 118.500 116.929 1.571 RESID 688 (T): H 6.970 6.970 7.697 -0.727 RESID 689 (I): N 122.100 122.100 120.912 1.188 RESID 689 (I): H 7.280 7.280 7.390 -0.110 RESID 690 (I): N 120.400 120.400 120.766 -0.366 RESID 690 (I): H 8.630 8.630 7.668 0.962 RESID 691 (K): N 119.600 119.600 119.221 0.379 RESID 691 (K): H 8.010 8.010 8.311 -0.301 RESID 692 (F): N 120.300 120.300 121.822 -1.522 RESID 692 (F): H 7.820 7.820 7.609 0.211 RESID 693 (F): N 118.200 118.200 117.045 1.155 RESID 693 (F): H 8.110 8.110 8.490 -0.380 RESID 694 (Q): N 119.300 119.300 118.302 0.998 RESID 694 (Q): H 8.550 8.550 8.018 0.532 RESID 695 (N): N 118.900 118.900 117.186 1.714 RESID 695 (N): H 8.560 8.560 8.033 0.527 RESID 696 (Q): N 119.700 119.700 117.881 1.819 RESID 696 (Q): H 8.020 8.020 7.895 0.125 RESID 697 (R): N 118.300 118.300 120.774 -2.474 RESID 697 (R): H 8.240 8.240 7.859 0.381 RESID 698 (Y): N 120.300 120.300 118.904 1.396 RESID 698 (Y): H 7.930 7.930 7.991 -0.061 RESID 699 (Y): N 120.100 120.100 119.229 0.871 RESID 699 (Y): H 8.290 8.290 8.460 -0.170 RESID 700 (L): N 119.800 119.800 117.910 1.890 RESID 700 (L): H 8.100 8.100 7.974 0.126 RESID 701 (K): N 118.600 118.600 117.690 0.910 RESID 701 (K): H 7.750 7.750 7.737 0.013 RESID 702 (H): N 115.700 115.700 118.030 -2.330 RESID 702 (H): H 7.810 7.810 8.518 -0.708 RESID 703 (H): N 117.800 117.800 116.807 0.993 RESID 703 (H): H 8.150 8.150 8.603 -0.453 RESID 704 (G): N 109.300 109.300 109.965 -0.665 RESID 704 (G): H 8.270 8.270 8.585 -0.315 RESID 705 (K): N 119.800 119.800 120.240 -0.440 RESID 705 (K): H 8.060 8.060 7.940 0.120 RESID 706 (L): N 123.000 123.000 124.725 -1.725 RESID 706 (L): H 8.250 8.250 8.641 -0.391 N HA C CA CB H RESID 643 (Q): 0.305 ----- ----- ----- ----- -0.005 RESID 644 (K): 0.747 ----- ----- ----- ----- -0.103 RESID 645 (T): -1.021 ----- ----- ----- ----- 0.096 RESID 646 (R): 0.500 ----- ----- ----- ----- -0.014 RESID 648 (R): -3.515 ----- ----- ----- ----- 0.413 RESID 649 (T): -1.717 ----- ----- ----- ----- -0.364 RESID 650 (K): -1.068 ----- ----- ----- ----- 0.095 RESID 651 (I): -0.246 ----- ----- ----- ----- -0.118 RESID 652 (S): 4.658 ----- ----- ----- ----- 0.291 RESID 653 (V): -4.355 ----- ----- ----- ----- -0.174 RESID 654 (E): 1.659 ----- ----- ----- ----- 0.182 RESID 655 (A): 2.186 ----- ----- ----- ----- 0.517 RESID 656 (L): -0.807 ----- ----- ----- ----- 0.644 RESID 657 (G): -1.833 ----- ----- ----- ----- -0.405 RESID 658 (I): 1.561 ----- ----- ----- ----- 0.059 RESID 659 (L): 2.672 ----- ----- ----- ----- 0.702 RESID 660 (Q): -0.893 ----- ----- ----- ----- 0.474 RESID 661 (S): 0.793 ----- ----- ----- ----- 0.362 RESID 662 (F): 0.181 ----- ----- ----- ----- 0.466 RESID 663 (I): 5.164 ----- ----- ----- ----- 0.446 RESID 664 (Q): -1.868 ----- ----- ----- ----- -0.231 RESID 665 (D): -1.023 ----- ----- ----- ----- -0.051 RESID 666 (V): 1.840 ----- ----- ----- ----- 0.812 RESID 667 (G): 3.022 ----- ----- ----- ----- -0.188 RESID 668 (L): -7.570 ----- ----- ----- ----- -0.697 RESID 669 (Y): -0.950 ----- ----- ----- ----- 0.444 RESID 671 (D): 3.264 ----- ----- ----- ----- 0.039 RESID 672 (E): -2.811 ----- ----- ----- ----- -0.348 RESID 673 (E): 0.490 ----- ----- ----- ----- -0.407 RESID 674 (A): 2.447 ----- ----- ----- ----- 0.452 RESID 675 (I): -0.312 ----- ----- ----- ----- -0.013 RESID 676 (Q): 1.484 ----- ----- ----- ----- 0.339 RESID 677 (T): 1.508 ----- ----- ----- ----- 1.123 RESID 678 (L): 0.389 ----- ----- ----- ----- 0.360 RESID 679 (S): -2.143 ----- ----- ----- ----- 0.344 RESID 680 (A): -3.245 ----- ----- ----- ----- 0.306 RESID 681 (Q): 0.152 ----- ----- ----- ----- 0.601 RESID 682 (L): -3.246 ----- ----- ----- ----- 0.483 RESID 683 (D): 2.625 ----- ----- ----- ----- 0.139 RESID 684 (L): -3.553 ----- ----- ----- ----- -0.247 RESID 686 (K): 1.581 ----- ----- ----- ----- 0.604 RESID 687 (Y): -2.921 ----- ----- ----- ----- 0.107 RESID 688 (T): 1.571 ----- ----- ----- ----- -0.727 RESID 689 (I): 1.188 ----- ----- ----- ----- -0.110 RESID 690 (I): -0.366 ----- ----- ----- ----- 0.962 RESID 691 (K): 0.379 ----- ----- ----- ----- -0.301 RESID 692 (F): -1.522 ----- ----- ----- ----- 0.211 RESID 693 (F): 1.155 ----- ----- ----- ----- -0.380 RESID 694 (Q): 0.998 ----- ----- ----- ----- 0.532 RESID 695 (N): 1.714 ----- ----- ----- ----- 0.527 RESID 696 (Q): 1.819 ----- ----- ----- ----- 0.125 RESID 697 (R): -2.474 ----- ----- ----- ----- 0.381 RESID 698 (Y): 1.396 ----- ----- ----- ----- -0.061 RESID 699 (Y): 0.871 ----- ----- ----- ----- -0.170 RESID 700 (L): 1.890 ----- ----- ----- ----- 0.126 RESID 701 (K): 0.910 ----- ----- ----- ----- 0.013 RESID 702 (H): -2.330 ----- ----- ----- ----- -0.708 RESID 703 (H): 0.993 ----- ----- ----- ----- -0.453 RESID 704 (G): -0.665 ----- ----- ----- ----- -0.315 RESID 705 (K): -0.440 ----- ----- ----- ----- 0.120 RESID 706 (L): -1.725 ----- ----- ----- ----- -0.391 DATA CS_STAT_INFO N RMS: 2.231 ppm Count: 62 Average Difference: -0.008 +/- 2.250 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.417 ppm Count: 62 Average Difference: -0.113 +/- 0.405 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 642 (R): N 121.900 121.900 120.942 0.958 RESID 642 (R): H 8.390 8.390 8.319 0.071 RESID 643 (Q): N 121.300 121.300 117.847 3.453 RESID 643 (Q): H 8.410 8.410 8.224 0.186 RESID 644 (K): N 122.900 122.900 123.365 -0.465 RESID 644 (K): H 8.400 8.400 8.594 -0.194 RESID 645 (T): N 115.800 115.800 114.097 1.703 RESID 645 (T): H 8.160 8.160 7.676 0.484 RESID 646 (R): N 124.900 124.900 124.993 -0.093 RESID 646 (R): H 8.410 8.410 8.528 -0.118 RESID 648 (R): N 122.200 122.200 120.544 1.656 RESID 648 (R): H 8.600 8.600 8.658 -0.058 RESID 649 (T): N 114.700 114.700 115.150 -0.450 RESID 649 (T): H 8.250 8.250 8.378 -0.128 RESID 650 (K): N 124.300 124.300 120.951 3.349 RESID 650 (K): H 8.120 8.120 8.395 -0.275 RESID 651 (I): N 124.100 124.100 119.779 4.321 RESID 651 (I): H 8.300 8.300 8.019 0.281 RESID 652 (S): N 124.800 124.800 119.377 5.423 RESID 652 (S): H 8.730 8.730 8.093 0.637 RESID 653 (V): N 120.100 120.100 123.094 -2.994 RESID 653 (V): H 8.640 8.640 8.704 -0.064 RESID 654 (E): N 121.300 121.300 119.786 1.514 RESID 654 (E): H 8.710 8.710 7.715 0.995 RESID 655 (A): N 123.700 123.700 122.443 1.257 RESID 655 (A): H 7.980 7.980 7.971 0.009 RESID 656 (L): N 118.900 118.900 119.126 -0.226 RESID 656 (L): H 8.560 8.560 7.956 0.604 RESID 657 (G): N 105.500 105.500 106.910 -1.410 RESID 657 (G): H 7.810 7.810 7.708 0.102 RESID 658 (I): N 124.200 124.200 122.479 1.721 RESID 658 (I): H 7.430 7.430 7.553 -0.122 RESID 659 (L): N 122.600 122.600 120.299 2.301 RESID 659 (L): H 8.370 8.370 7.865 0.505 RESID 660 (Q): N 117.700 117.700 118.737 -1.037 RESID 660 (Q): H 8.850 8.850 8.088 0.762 RESID 661 (S): N 116.800 116.800 115.219 1.581 RESID 661 (S): H 8.070 8.070 7.633 0.437 RESID 662 (F): N 123.800 123.800 123.628 0.172 RESID 662 (F): H 8.140 8.140 7.592 0.548 RESID 663 (I): N 120.800 120.800 119.499 1.301 RESID 663 (I): H 8.410 8.410 7.888 0.522 RESID 664 (Q): N 117.500 117.500 118.271 -0.771 RESID 664 (Q): H 7.750 7.750 7.856 -0.106 RESID 665 (D): N 117.600 117.600 118.915 -1.315 RESID 665 (D): H 8.150 8.150 7.891 0.259 RESID 666 (V): N 120.300 120.300 118.971 1.329 RESID 666 (V): H 8.480 8.480 7.430 1.050 RESID 667 (G): N 109.700 109.700 103.916 5.784 RESID 667 (G): H 7.880 7.880 7.670 0.210 RESID 668 (L): N 114.100 114.100 120.521 -6.421 RESID 668 (L): H 8.050 8.050 8.436 -0.386 RESID 669 (Y): N 117.500 117.500 119.510 -2.010 RESID 669 (Y): H 8.450 8.450 7.789 0.661 RESID 671 (D): N 121.400 121.400 117.810 3.590 RESID 671 (D): H 8.320 8.320 8.122 0.198 RESID 672 (E): N 118.100 118.100 120.539 -2.439 RESID 672 (E): H 8.460 8.460 8.663 -0.203 RESID 673 (E): N 119.900 119.900 118.780 1.120 RESID 673 (E): H 8.230 8.230 8.716 -0.486 RESID 674 (A): N 124.700 124.700 122.558 2.142 RESID 674 (A): H 8.350 8.350 7.277 1.073 RESID 675 (I): N 118.100 118.100 117.953 0.147 RESID 675 (I): H 8.220 8.220 8.017 0.203 RESID 676 (Q): N 120.100 120.100 119.566 0.534 RESID 676 (Q): H 8.170 8.170 7.919 0.251 RESID 677 (T): N 118.600 118.600 117.658 0.942 RESID 677 (T): H 8.530 8.530 7.730 0.800 RESID 678 (L): N 122.800 122.800 121.758 1.042 RESID 678 (L): H 8.480 8.480 8.084 0.396 RESID 679 (S): N 113.500 113.500 115.056 -1.556 RESID 679 (S): H 8.320 8.320 8.017 0.303 RESID 680 (A): N 121.500 121.500 123.982 -2.482 RESID 680 (A): H 7.860 7.860 7.773 0.087 RESID 681 (Q): N 118.100 118.100 118.153 -0.053 RESID 681 (Q): H 8.450 8.450 8.058 0.392 RESID 682 (L): N 114.800 114.800 118.257 -3.457 RESID 682 (L): H 8.150 8.150 7.643 0.507 RESID 683 (D): N 119.600 119.600 116.328 3.272 RESID 683 (D): H 7.830 7.830 7.640 0.190 RESID 684 (L): N 117.100 117.100 119.847 -2.747 RESID 684 (L): H 7.660 7.660 7.467 0.193 RESID 686 (K): N 123.600 123.600 120.037 3.563 RESID 686 (K): H 8.960 8.960 8.415 0.545 RESID 687 (Y): N 114.200 114.200 117.796 -3.596 RESID 687 (Y): H 8.150 8.150 8.193 -0.043 RESID 688 (T): N 118.500 118.500 116.013 2.487 RESID 688 (T): H 6.970 6.970 7.716 -0.746 RESID 689 (I): N 122.100 122.100 121.299 0.801 RESID 689 (I): H 7.280 7.280 7.374 -0.094 RESID 690 (I): N 120.400 120.400 121.467 -1.067 RESID 690 (I): H 8.630 8.630 8.168 0.462 RESID 691 (K): N 119.600 119.600 119.700 -0.100 RESID 691 (K): H 8.010 8.010 8.180 -0.170 RESID 692 (F): N 120.300 120.300 121.413 -1.113 RESID 692 (F): H 7.820 7.820 7.564 0.256 RESID 693 (F): N 118.200 118.200 118.152 0.048 RESID 693 (F): H 8.110 8.110 8.544 -0.434 RESID 694 (Q): N 119.300 119.300 118.044 1.256 RESID 694 (Q): H 8.550 8.550 8.270 0.280 RESID 695 (N): N 118.900 118.900 118.134 0.766 RESID 695 (N): H 8.560 8.560 7.717 0.843 RESID 696 (Q): N 119.700 119.700 117.958 1.742 RESID 696 (Q): H 8.020 8.020 7.511 0.509 RESID 697 (R): N 118.300 118.300 118.448 -0.148 RESID 697 (R): H 8.240 8.240 7.723 0.517 RESID 698 (Y): N 120.300 120.300 118.517 1.783 RESID 698 (Y): H 7.930 7.930 7.824 0.106 RESID 699 (Y): N 120.100 120.100 121.023 -0.923 RESID 699 (Y): H 8.290 8.290 7.980 0.310 RESID 700 (L): N 119.800 119.800 117.876 1.924 RESID 700 (L): H 8.100 8.100 7.789 0.311 RESID 701 (K): N 118.600 118.600 120.082 -1.482 RESID 701 (K): H 7.750 7.750 8.139 -0.389 RESID 702 (H): N 115.700 115.700 117.356 -1.656 RESID 702 (H): H 7.810 7.810 8.148 -0.338 RESID 703 (H): N 117.800 117.800 118.427 -0.627 RESID 703 (H): H 8.150 8.150 7.833 0.317 RESID 704 (G): N 109.300 109.300 111.523 -2.223 RESID 704 (G): H 8.270 8.270 8.706 -0.436 RESID 705 (K): N 119.800 119.800 119.524 0.276 RESID 705 (K): H 8.060 8.060 7.737 0.323 RESID 706 (L): N 123.000 123.000 120.623 2.377 RESID 706 (L): H 8.250 8.250 8.440 -0.190 N HA C CA CB H RESID 643 (Q): 3.453 ----- ----- ----- ----- 0.186 RESID 644 (K): -0.465 ----- ----- ----- ----- -0.194 RESID 645 (T): 1.703 ----- ----- ----- ----- 0.484 RESID 646 (R): -0.093 ----- ----- ----- ----- -0.118 RESID 648 (R): 1.656 ----- ----- ----- ----- -0.058 RESID 649 (T): -0.450 ----- ----- ----- ----- -0.128 RESID 650 (K): 3.349 ----- ----- ----- ----- -0.275 RESID 651 (I): 4.321 ----- ----- ----- ----- 0.281 RESID 652 (S): 5.423 ----- ----- ----- ----- 0.637 RESID 653 (V): -2.994 ----- ----- ----- ----- -0.064 RESID 654 (E): 1.514 ----- ----- ----- ----- 0.995 RESID 655 (A): 1.257 ----- ----- ----- ----- 0.009 RESID 656 (L): -0.226 ----- ----- ----- ----- 0.604 RESID 657 (G): -1.410 ----- ----- ----- ----- 0.102 RESID 658 (I): 1.721 ----- ----- ----- ----- -0.122 RESID 659 (L): 2.301 ----- ----- ----- ----- 0.505 RESID 660 (Q): -1.037 ----- ----- ----- ----- 0.762 RESID 661 (S): 1.581 ----- ----- ----- ----- 0.437 RESID 662 (F): 0.172 ----- ----- ----- ----- 0.548 RESID 663 (I): 1.301 ----- ----- ----- ----- 0.522 RESID 664 (Q): -0.771 ----- ----- ----- ----- -0.106 RESID 665 (D): -1.315 ----- ----- ----- ----- 0.259 RESID 666 (V): 1.329 ----- ----- ----- ----- 1.050 RESID 667 (G): 5.784 ----- ----- ----- ----- 0.210 RESID 668 (L): -6.421 ----- ----- ----- ----- -0.386 RESID 669 (Y): -2.010 ----- ----- ----- ----- 0.661 RESID 671 (D): 3.590 ----- ----- ----- ----- 0.198 RESID 672 (E): -2.439 ----- ----- ----- ----- -0.203 RESID 673 (E): 1.120 ----- ----- ----- ----- -0.486 RESID 674 (A): 2.142 ----- ----- ----- ----- 1.073 RESID 675 (I): 0.147 ----- ----- ----- ----- 0.203 RESID 676 (Q): 0.534 ----- ----- ----- ----- 0.251 RESID 677 (T): 0.942 ----- ----- ----- ----- 0.800 RESID 678 (L): 1.042 ----- ----- ----- ----- 0.396 RESID 679 (S): -1.556 ----- ----- ----- ----- 0.303 RESID 680 (A): -2.482 ----- ----- ----- ----- 0.087 RESID 681 (Q): -0.053 ----- ----- ----- ----- 0.392 RESID 682 (L): -3.457 ----- ----- ----- ----- 0.507 RESID 683 (D): 3.272 ----- ----- ----- ----- 0.190 RESID 684 (L): -2.747 ----- ----- ----- ----- 0.193 RESID 686 (K): 3.563 ----- ----- ----- ----- 0.545 RESID 687 (Y): -3.596 ----- ----- ----- ----- -0.043 RESID 688 (T): 2.487 ----- ----- ----- ----- -0.746 RESID 689 (I): 0.801 ----- ----- ----- ----- -0.094 RESID 690 (I): -1.067 ----- ----- ----- ----- 0.462 RESID 691 (K): -0.100 ----- ----- ----- ----- -0.170 RESID 692 (F): -1.113 ----- ----- ----- ----- 0.256 RESID 693 (F): 0.048 ----- ----- ----- ----- -0.434 RESID 694 (Q): 1.256 ----- ----- ----- ----- 0.280 RESID 695 (N): 0.766 ----- ----- ----- ----- 0.843 RESID 696 (Q): 1.742 ----- ----- ----- ----- 0.509 RESID 697 (R): -0.148 ----- ----- ----- ----- 0.517 RESID 698 (Y): 1.783 ----- ----- ----- ----- 0.106 RESID 699 (Y): -0.923 ----- ----- ----- ----- 0.310 RESID 700 (L): 1.924 ----- ----- ----- ----- 0.311 RESID 701 (K): -1.482 ----- ----- ----- ----- -0.389 RESID 702 (H): -1.656 ----- ----- ----- ----- -0.338 RESID 703 (H): -0.627 ----- ----- ----- ----- 0.317 RESID 704 (G): -2.223 ----- ----- ----- ----- -0.436 RESID 705 (K): 0.276 ----- ----- ----- ----- 0.323 RESID 706 (L): 2.377 ----- ----- ----- ----- -0.190 DATA CS_STAT_INFO N RMS: 2.268 ppm Count: 62 Average Difference: -0.400 +/- 2.251 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.444 ppm Count: 62 Average Difference: -0.205 +/- 0.397 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 642 (R): N 121.900 121.900 121.738 0.162 RESID 642 (R): H 8.390 8.390 8.193 0.197 RESID 643 (Q): N 121.300 121.300 120.538 0.762 RESID 643 (Q): H 8.410 8.410 8.511 -0.101 RESID 644 (K): N 122.900 122.900 122.137 0.763 RESID 644 (K): H 8.400 8.400 8.512 -0.112 RESID 645 (T): N 115.800 115.800 115.160 0.640 RESID 645 (T): H 8.160 8.160 8.067 0.093 RESID 646 (R): N 124.900 124.900 121.174 3.726 RESID 646 (R): H 8.410 8.410 8.507 -0.097 RESID 648 (R): N 122.200 122.200 123.854 -1.654 RESID 648 (R): H 8.600 8.600 8.368 0.232 RESID 649 (T): N 114.700 114.700 114.208 0.492 RESID 649 (T): H 8.250 8.250 8.191 0.059 RESID 650 (K): N 124.300 124.300 125.029 -0.729 RESID 650 (K): H 8.120 8.120 8.440 -0.320 RESID 651 (I): N 124.100 124.100 125.121 -1.021 RESID 651 (I): H 8.300 8.300 8.361 -0.061 RESID 652 (S): N 124.800 124.800 120.961 3.839 RESID 652 (S): H 8.730 8.730 8.349 0.381 RESID 653 (V): N 120.100 120.100 123.776 -3.676 RESID 653 (V): H 8.640 8.640 8.697 -0.057 RESID 654 (E): N 121.300 121.300 119.759 1.541 RESID 654 (E): H 8.710 8.710 8.741 -0.031 RESID 655 (A): N 123.700 123.700 122.003 1.697 RESID 655 (A): H 7.980 7.980 7.276 0.704 RESID 656 (L): N 118.900 118.900 119.700 -0.800 RESID 656 (L): H 8.560 8.560 7.655 0.905 RESID 657 (G): N 105.500 105.500 106.697 -1.197 RESID 657 (G): H 7.810 7.810 7.880 -0.070 RESID 658 (I): N 124.200 124.200 122.535 1.665 RESID 658 (I): H 7.430 7.430 7.308 0.122 RESID 659 (L): N 122.600 122.600 120.425 2.175 RESID 659 (L): H 8.370 8.370 8.015 0.355 RESID 660 (Q): N 117.700 117.700 118.488 -0.788 RESID 660 (Q): H 8.850 8.850 7.910 0.940 RESID 661 (S): N 116.800 116.800 116.818 -0.018 RESID 661 (S): H 8.070 8.070 7.727 0.343 RESID 662 (F): N 123.800 123.800 123.449 0.351 RESID 662 (F): H 8.140 8.140 8.121 0.019 RESID 663 (I): N 120.800 120.800 119.468 1.332 RESID 663 (I): H 8.410 8.410 7.828 0.582 RESID 664 (Q): N 117.500 117.500 118.700 -1.200 RESID 664 (Q): H 7.750 7.750 7.816 -0.066 RESID 665 (D): N 117.600 117.600 117.674 -0.074 RESID 665 (D): H 8.150 8.150 7.855 0.295 RESID 666 (V): N 120.300 120.300 116.131 4.169 RESID 666 (V): H 8.480 8.480 8.182 0.298 RESID 667 (G): N 109.700 109.700 106.678 3.022 RESID 667 (G): H 7.880 7.880 7.856 0.024 RESID 668 (L): N 114.100 114.100 122.031 -7.931 RESID 668 (L): H 8.050 8.050 8.629 -0.579 RESID 669 (Y): N 117.500 117.500 117.704 -0.204 RESID 669 (Y): H 8.450 8.450 7.954 0.496 RESID 671 (D): N 121.400 121.400 118.804 2.596 RESID 671 (D): H 8.320 8.320 8.226 0.094 RESID 672 (E): N 118.100 118.100 120.564 -2.464 RESID 672 (E): H 8.460 8.460 8.657 -0.197 RESID 673 (E): N 119.900 119.900 118.780 1.120 RESID 673 (E): H 8.230 8.230 8.657 -0.427 RESID 674 (A): N 124.700 124.700 122.200 2.500 RESID 674 (A): H 8.350 8.350 7.510 0.840 RESID 675 (I): N 118.100 118.100 118.354 -0.254 RESID 675 (I): H 8.220 8.220 7.922 0.298 RESID 676 (Q): N 120.100 120.100 119.396 0.704 RESID 676 (Q): H 8.170 8.170 7.784 0.386 RESID 677 (T): N 118.600 118.600 117.293 1.307 RESID 677 (T): H 8.530 8.530 7.587 0.943 RESID 678 (L): N 122.800 122.800 122.130 0.670 RESID 678 (L): H 8.480 8.480 7.935 0.545 RESID 679 (S): N 113.500 113.500 114.041 -0.541 RESID 679 (S): H 8.320 8.320 8.428 -0.108 RESID 680 (A): N 121.500 121.500 123.477 -1.977 RESID 680 (A): H 7.860 7.860 7.425 0.435 RESID 681 (Q): N 118.100 118.100 118.273 -0.173 RESID 681 (Q): H 8.450 8.450 8.090 0.360 RESID 682 (L): N 114.800 114.800 117.304 -2.504 RESID 682 (L): H 8.150 8.150 8.017 0.133 RESID 683 (D): N 119.600 119.600 115.411 4.189 RESID 683 (D): H 7.830 7.830 7.589 0.241 RESID 684 (L): N 117.100 117.100 118.796 -1.696 RESID 684 (L): H 7.660 7.660 7.616 0.044 RESID 686 (K): N 123.600 123.600 117.722 5.878 RESID 686 (K): H 8.960 8.960 8.389 0.572 RESID 687 (Y): N 114.200 114.200 117.189 -2.989 RESID 687 (Y): H 8.150 8.150 7.977 0.173 RESID 688 (T): N 118.500 118.500 115.978 2.522 RESID 688 (T): H 6.970 6.970 7.789 -0.819 RESID 689 (I): N 122.100 122.100 121.852 0.248 RESID 689 (I): H 7.280 7.280 7.668 -0.388 RESID 690 (I): N 120.400 120.400 119.966 0.434 RESID 690 (I): H 8.630 8.630 7.788 0.842 RESID 691 (K): N 119.600 119.600 120.673 -1.073 RESID 691 (K): H 8.010 8.010 8.002 0.008 RESID 692 (F): N 120.300 120.300 121.267 -0.967 RESID 692 (F): H 7.820 7.820 8.318 -0.498 RESID 693 (F): N 118.200 118.200 118.050 0.150 RESID 693 (F): H 8.110 8.110 8.167 -0.057 RESID 694 (Q): N 119.300 119.300 118.891 0.409 RESID 694 (Q): H 8.550 8.550 8.405 0.145 RESID 695 (N): N 118.900 118.900 118.532 0.368 RESID 695 (N): H 8.560 8.560 8.112 0.448 RESID 696 (Q): N 119.700 119.700 118.718 0.982 RESID 696 (Q): H 8.020 8.020 7.900 0.120 RESID 697 (R): N 118.300 118.300 118.207 0.093 RESID 697 (R): H 8.240 8.240 7.591 0.649 RESID 698 (Y): N 120.300 120.300 116.157 4.143 RESID 698 (Y): H 7.930 7.930 7.815 0.115 RESID 699 (Y): N 120.100 120.100 120.589 -0.489 RESID 699 (Y): H 8.290 8.290 8.449 -0.159 RESID 700 (L): N 119.800 119.800 116.292 3.508 RESID 700 (L): H 8.100 8.100 7.854 0.246 RESID 701 (K): N 118.600 118.600 117.408 1.192 RESID 701 (K): H 7.750 7.750 7.627 0.123 RESID 702 (H): N 115.700 115.700 117.411 -1.711 RESID 702 (H): H 7.810 7.810 8.378 -0.568 RESID 703 (H): N 117.800 117.800 119.676 -1.876 RESID 703 (H): H 8.150 8.150 7.810 0.340 RESID 704 (G): N 109.300 109.300 112.607 -3.307 RESID 704 (G): H 8.270 8.270 8.226 0.044 RESID 705 (K): N 119.800 119.800 119.120 0.680 RESID 705 (K): H 8.060 8.060 7.726 0.334 RESID 706 (L): N 123.000 123.000 126.764 -3.764 RESID 706 (L): H 8.250 8.250 8.878 -0.628 N HA C CA CB H RESID 643 (Q): 0.762 ----- ----- ----- ----- -0.101 RESID 644 (K): 0.763 ----- ----- ----- ----- -0.112 RESID 645 (T): 0.640 ----- ----- ----- ----- 0.093 RESID 646 (R): 3.726 ----- ----- ----- ----- -0.097 RESID 648 (R): -1.654 ----- ----- ----- ----- 0.232 RESID 649 (T): 0.492 ----- ----- ----- ----- 0.059 RESID 650 (K): -0.729 ----- ----- ----- ----- -0.320 RESID 651 (I): -1.021 ----- ----- ----- ----- -0.061 RESID 652 (S): 3.839 ----- ----- ----- ----- 0.381 RESID 653 (V): -3.676 ----- ----- ----- ----- -0.057 RESID 654 (E): 1.541 ----- ----- ----- ----- -0.031 RESID 655 (A): 1.697 ----- ----- ----- ----- 0.704 RESID 656 (L): -0.800 ----- ----- ----- ----- 0.905 RESID 657 (G): -1.197 ----- ----- ----- ----- -0.070 RESID 658 (I): 1.665 ----- ----- ----- ----- 0.122 RESID 659 (L): 2.175 ----- ----- ----- ----- 0.355 RESID 660 (Q): -0.788 ----- ----- ----- ----- 0.940 RESID 661 (S): -0.018 ----- ----- ----- ----- 0.343 RESID 662 (F): 0.351 ----- ----- ----- ----- 0.019 RESID 663 (I): 1.332 ----- ----- ----- ----- 0.582 RESID 664 (Q): -1.200 ----- ----- ----- ----- -0.066 RESID 665 (D): -0.074 ----- ----- ----- ----- 0.295 RESID 666 (V): 4.169 ----- ----- ----- ----- 0.298 RESID 667 (G): 3.022 ----- ----- ----- ----- 0.024 RESID 668 (L): -7.931 ----- ----- ----- ----- -0.579 RESID 669 (Y): -0.204 ----- ----- ----- ----- 0.496 RESID 671 (D): 2.596 ----- ----- ----- ----- 0.094 RESID 672 (E): -2.464 ----- ----- ----- ----- -0.197 RESID 673 (E): 1.120 ----- ----- ----- ----- -0.427 RESID 674 (A): 2.500 ----- ----- ----- ----- 0.840 RESID 675 (I): -0.254 ----- ----- ----- ----- 0.298 RESID 676 (Q): 0.704 ----- ----- ----- ----- 0.386 RESID 677 (T): 1.307 ----- ----- ----- ----- 0.943 RESID 678 (L): 0.670 ----- ----- ----- ----- 0.545 RESID 679 (S): -0.541 ----- ----- ----- ----- -0.108 RESID 680 (A): -1.977 ----- ----- ----- ----- 0.435 RESID 681 (Q): -0.173 ----- ----- ----- ----- 0.360 RESID 682 (L): -2.504 ----- ----- ----- ----- 0.133 RESID 683 (D): 4.189 ----- ----- ----- ----- 0.241 RESID 684 (L): -1.696 ----- ----- ----- ----- 0.044 RESID 686 (K): 5.878 ----- ----- ----- ----- 0.572 RESID 687 (Y): -2.989 ----- ----- ----- ----- 0.173 RESID 688 (T): 2.522 ----- ----- ----- ----- -0.819 RESID 689 (I): 0.248 ----- ----- ----- ----- -0.388 RESID 690 (I): 0.434 ----- ----- ----- ----- 0.842 RESID 691 (K): -1.073 ----- ----- ----- ----- 0.008 RESID 692 (F): -0.967 ----- ----- ----- ----- -0.498 RESID 693 (F): 0.150 ----- ----- ----- ----- -0.057 RESID 694 (Q): 0.409 ----- ----- ----- ----- 0.145 RESID 695 (N): 0.368 ----- ----- ----- ----- 0.448 RESID 696 (Q): 0.982 ----- ----- ----- ----- 0.120 RESID 697 (R): 0.093 ----- ----- ----- ----- 0.649 RESID 698 (Y): 4.143 ----- ----- ----- ----- 0.115 RESID 699 (Y): -0.489 ----- ----- ----- ----- -0.159 RESID 700 (L): 3.508 ----- ----- ----- ----- 0.246 RESID 701 (K): 1.192 ----- ----- ----- ----- 0.123 RESID 702 (H): -1.711 ----- ----- ----- ----- -0.568 RESID 703 (H): -1.876 ----- ----- ----- ----- 0.340 RESID 704 (G): -3.307 ----- ----- ----- ----- 0.044 RESID 705 (K): 0.680 ----- ----- ----- ----- 0.334 RESID 706 (L): -3.764 ----- ----- ----- ----- -0.628 DATA CS_STAT_INFO N RMS: 2.297 ppm Count: 62 Average Difference: -0.241 +/- 2.303 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.413 ppm Count: 62 Average Difference: -0.148 +/- 0.389 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 642 (R): N 121.900 121.900 122.246 -0.346 RESID 642 (R): H 8.390 8.390 8.306 0.084 RESID 643 (Q): N 121.300 121.300 122.655 -1.355 RESID 643 (Q): H 8.410 8.410 8.311 0.099 RESID 644 (K): N 122.900 122.900 119.740 3.160 RESID 644 (K): H 8.400 8.400 8.328 0.072 RESID 645 (T): N 115.800 115.800 113.759 2.041 RESID 645 (T): H 8.160 8.160 8.182 -0.022 RESID 646 (R): N 124.900 124.900 122.159 2.741 RESID 646 (R): H 8.410 8.410 8.554 -0.144 RESID 648 (R): N 122.200 122.200 125.841 -3.641 RESID 648 (R): H 8.600 8.600 8.169 0.431 RESID 649 (T): N 114.700 114.700 113.469 1.231 RESID 649 (T): H 8.250 8.250 8.446 -0.196 RESID 650 (K): N 124.300 124.300 124.039 0.261 RESID 650 (K): H 8.120 8.120 8.185 -0.065 RESID 651 (I): N 124.100 124.100 124.456 -0.356 RESID 651 (I): H 8.300 8.300 8.352 -0.052 RESID 652 (S): N 124.800 124.800 121.218 3.582 RESID 652 (S): H 8.730 8.730 8.278 0.452 RESID 653 (V): N 120.100 120.100 123.546 -3.446 RESID 653 (V): H 8.640 8.640 8.554 0.086 RESID 654 (E): N 121.300 121.300 120.131 1.169 RESID 654 (E): H 8.710 8.710 8.703 0.007 RESID 655 (A): N 123.700 123.700 121.642 2.058 RESID 655 (A): H 7.980 7.980 7.273 0.707 RESID 656 (L): N 118.900 118.900 119.307 -0.407 RESID 656 (L): H 8.560 8.560 7.550 1.010 RESID 657 (G): N 105.500 105.500 107.577 -2.077 RESID 657 (G): H 7.810 7.810 7.573 0.237 RESID 658 (I): N 124.200 124.200 122.249 1.951 RESID 658 (I): H 7.430 7.430 7.417 0.013 RESID 659 (L): N 122.600 122.600 120.985 1.615 RESID 659 (L): H 8.370 8.370 8.243 0.127 RESID 660 (Q): N 117.700 117.700 117.713 -0.013 RESID 660 (Q): H 8.850 8.850 8.140 0.710 RESID 661 (S): N 116.800 116.800 116.095 0.705 RESID 661 (S): H 8.070 8.070 7.681 0.389 RESID 662 (F): N 123.800 123.800 123.727 0.073 RESID 662 (F): H 8.140 8.140 8.095 0.045 RESID 663 (I): N 120.800 120.800 119.298 1.502 RESID 663 (I): H 8.410 8.410 7.915 0.495 RESID 664 (Q): N 117.500 117.500 118.301 -0.801 RESID 664 (Q): H 7.750 7.750 7.675 0.075 RESID 665 (D): N 117.600 117.600 118.371 -0.771 RESID 665 (D): H 8.150 8.150 8.259 -0.109 RESID 666 (V): N 120.300 120.300 118.118 2.182 RESID 666 (V): H 8.480 8.480 7.730 0.750 RESID 667 (G): N 109.700 109.700 105.537 4.163 RESID 667 (G): H 7.880 7.880 7.442 0.438 RESID 668 (L): N 114.100 114.100 121.183 -7.083 RESID 668 (L): H 8.050 8.050 8.146 -0.096 RESID 669 (Y): N 117.500 117.500 117.552 -0.052 RESID 669 (Y): H 8.450 8.450 7.601 0.849 RESID 671 (D): N 121.400 121.400 121.897 -0.497 RESID 671 (D): H 8.320 8.320 8.537 -0.217 RESID 672 (E): N 118.100 118.100 121.342 -3.242 RESID 672 (E): H 8.460 8.460 8.834 -0.374 RESID 673 (E): N 119.900 119.900 118.490 1.410 RESID 673 (E): H 8.230 8.230 8.686 -0.456 RESID 674 (A): N 124.700 124.700 121.782 2.918 RESID 674 (A): H 8.350 8.350 7.452 0.898 RESID 675 (I): N 118.100 118.100 118.408 -0.308 RESID 675 (I): H 8.220 8.220 7.596 0.624 RESID 676 (Q): N 120.100 120.100 118.943 1.157 RESID 676 (Q): H 8.170 8.170 7.755 0.415 RESID 677 (T): N 118.600 118.600 117.735 0.865 RESID 677 (T): H 8.530 8.530 7.714 0.816 RESID 678 (L): N 122.800 122.800 121.827 0.973 RESID 678 (L): H 8.480 8.480 8.037 0.443 RESID 679 (S): N 113.500 113.500 115.120 -1.620 RESID 679 (S): H 8.320 8.320 7.696 0.624 RESID 680 (A): N 121.500 121.500 122.989 -1.489 RESID 680 (A): H 7.860 7.860 7.584 0.276 RESID 681 (Q): N 118.100 118.100 117.785 0.315 RESID 681 (Q): H 8.450 8.450 7.579 0.871 RESID 682 (L): N 114.800 114.800 117.450 -2.650 RESID 682 (L): H 8.150 8.150 8.122 0.028 RESID 683 (D): N 119.600 119.600 115.300 4.300 RESID 683 (D): H 7.830 7.830 7.866 -0.036 RESID 684 (L): N 117.100 117.100 118.998 -1.898 RESID 684 (L): H 7.660 7.660 7.516 0.144 RESID 686 (K): N 123.600 123.600 122.155 1.445 RESID 686 (K): H 8.960 8.960 8.878 0.082 RESID 687 (Y): N 114.200 114.200 117.522 -3.322 RESID 687 (Y): H 8.150 8.150 8.494 -0.344 RESID 688 (T): N 118.500 118.500 115.239 3.261 RESID 688 (T): H 6.970 6.970 8.105 -1.135 RESID 689 (I): N 122.100 122.100 122.391 -0.291 RESID 689 (I): H 7.280 7.280 7.620 -0.340 RESID 690 (I): N 120.400 120.400 120.449 -0.049 RESID 690 (I): H 8.630 8.630 8.770 -0.140 RESID 691 (K): N 119.600 119.600 119.721 -0.121 RESID 691 (K): H 8.010 8.010 7.411 0.599 RESID 692 (F): N 120.300 120.300 121.480 -1.180 RESID 692 (F): H 7.820 7.820 7.606 0.214 RESID 693 (F): N 118.200 118.200 117.677 0.523 RESID 693 (F): H 8.110 8.110 8.067 0.043 RESID 694 (Q): N 119.300 119.300 118.106 1.194 RESID 694 (Q): H 8.550 8.550 8.317 0.233 RESID 695 (N): N 118.900 118.900 118.725 0.175 RESID 695 (N): H 8.560 8.560 8.245 0.315 RESID 696 (Q): N 119.700 119.700 118.886 0.814 RESID 696 (Q): H 8.020 8.020 7.759 0.261 RESID 697 (R): N 118.300 118.300 119.772 -1.472 RESID 697 (R): H 8.240 8.240 7.764 0.476 RESID 698 (Y): N 120.300 120.300 120.697 -0.397 RESID 698 (Y): H 7.930 7.930 7.784 0.146 RESID 699 (Y): N 120.100 120.100 119.835 0.265 RESID 699 (Y): H 8.290 8.290 8.031 0.259 RESID 700 (L): N 119.800 119.800 117.481 2.319 RESID 700 (L): H 8.100 8.100 7.430 0.670 RESID 701 (K): N 118.600 118.600 117.426 1.174 RESID 701 (K): H 7.750 7.750 7.673 0.077 RESID 702 (H): N 115.700 115.700 117.887 -2.187 RESID 702 (H): H 7.810 7.810 7.337 0.473 RESID 703 (H): N 117.800 117.800 122.335 -4.535 RESID 703 (H): H 8.150 8.150 8.432 -0.282 RESID 704 (G): N 109.300 109.300 108.162 1.138 RESID 704 (G): H 8.270 8.270 7.756 0.514 RESID 705 (K): N 119.800 119.800 123.401 -3.601 RESID 705 (K): H 8.060 8.060 8.509 -0.449 RESID 706 (L): N 123.000 123.000 120.126 2.874 RESID 706 (L): H 8.250 8.250 7.864 0.386 N HA C CA CB H RESID 643 (Q): -1.355 ----- ----- ----- ----- 0.099 RESID 644 (K): 3.160 ----- ----- ----- ----- 0.072 RESID 645 (T): 2.041 ----- ----- ----- ----- -0.022 RESID 646 (R): 2.741 ----- ----- ----- ----- -0.144 RESID 648 (R): -3.641 ----- ----- ----- ----- 0.431 RESID 649 (T): 1.231 ----- ----- ----- ----- -0.196 RESID 650 (K): 0.261 ----- ----- ----- ----- -0.065 RESID 651 (I): -0.356 ----- ----- ----- ----- -0.052 RESID 652 (S): 3.582 ----- ----- ----- ----- 0.452 RESID 653 (V): -3.446 ----- ----- ----- ----- 0.086 RESID 654 (E): 1.169 ----- ----- ----- ----- 0.007 RESID 655 (A): 2.058 ----- ----- ----- ----- 0.707 RESID 656 (L): -0.407 ----- ----- ----- ----- 1.010 RESID 657 (G): -2.077 ----- ----- ----- ----- 0.237 RESID 658 (I): 1.951 ----- ----- ----- ----- 0.013 RESID 659 (L): 1.615 ----- ----- ----- ----- 0.127 RESID 660 (Q): -0.013 ----- ----- ----- ----- 0.710 RESID 661 (S): 0.705 ----- ----- ----- ----- 0.389 RESID 662 (F): 0.073 ----- ----- ----- ----- 0.045 RESID 663 (I): 1.502 ----- ----- ----- ----- 0.495 RESID 664 (Q): -0.801 ----- ----- ----- ----- 0.075 RESID 665 (D): -0.771 ----- ----- ----- ----- -0.109 RESID 666 (V): 2.182 ----- ----- ----- ----- 0.750 RESID 667 (G): 4.163 ----- ----- ----- ----- 0.438 RESID 668 (L): -7.083 ----- ----- ----- ----- -0.096 RESID 669 (Y): -0.052 ----- ----- ----- ----- 0.849 RESID 671 (D): -0.497 ----- ----- ----- ----- -0.217 RESID 672 (E): -3.242 ----- ----- ----- ----- -0.374 RESID 673 (E): 1.410 ----- ----- ----- ----- -0.456 RESID 674 (A): 2.918 ----- ----- ----- ----- 0.898 RESID 675 (I): -0.308 ----- ----- ----- ----- 0.624 RESID 676 (Q): 1.157 ----- ----- ----- ----- 0.415 RESID 677 (T): 0.865 ----- ----- ----- ----- 0.816 RESID 678 (L): 0.973 ----- ----- ----- ----- 0.443 RESID 679 (S): -1.620 ----- ----- ----- ----- 0.624 RESID 680 (A): -1.489 ----- ----- ----- ----- 0.276 RESID 681 (Q): 0.315 ----- ----- ----- ----- 0.871 RESID 682 (L): -2.650 ----- ----- ----- ----- 0.028 RESID 683 (D): 4.300 ----- ----- ----- ----- -0.036 RESID 684 (L): -1.898 ----- ----- ----- ----- 0.144 RESID 686 (K): 1.445 ----- ----- ----- ----- 0.082 RESID 687 (Y): -3.322 ----- ----- ----- ----- -0.344 RESID 688 (T): 3.261 ----- ----- ----- ----- -1.135 RESID 689 (I): -0.291 ----- ----- ----- ----- -0.340 RESID 690 (I): -0.049 ----- ----- ----- ----- -0.140 RESID 691 (K): -0.121 ----- ----- ----- ----- 0.599 RESID 692 (F): -1.180 ----- ----- ----- ----- 0.214 RESID 693 (F): 0.523 ----- ----- ----- ----- 0.043 RESID 694 (Q): 1.194 ----- ----- ----- ----- 0.233 RESID 695 (N): 0.175 ----- ----- ----- ----- 0.315 RESID 696 (Q): 0.814 ----- ----- ----- ----- 0.261 RESID 697 (R): -1.472 ----- ----- ----- ----- 0.476 RESID 698 (Y): -0.397 ----- ----- ----- ----- 0.146 RESID 699 (Y): 0.265 ----- ----- ----- ----- 0.259 RESID 700 (L): 2.319 ----- ----- ----- ----- 0.670 RESID 701 (K): 1.174 ----- ----- ----- ----- 0.077 RESID 702 (H): -2.187 ----- ----- ----- ----- 0.473 RESID 703 (H): -4.535 ----- ----- ----- ----- -0.282 RESID 704 (G): 1.138 ----- ----- ----- ----- 0.514 RESID 705 (K): -3.601 ----- ----- ----- ----- -0.449 RESID 706 (L): 2.874 ----- ----- ----- ----- 0.386 DATA CS_STAT_INFO N RMS: 2.197 ppm Count: 62 Average Difference: -0.102 +/- 2.212 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.444 ppm Count: 62 Average Difference: -0.202 +/- 0.399 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 642 (R): N 121.900 121.900 122.275 -0.375 RESID 642 (R): H 8.390 8.390 8.145 0.245 RESID 643 (Q): N 121.300 121.300 121.160 0.140 RESID 643 (Q): H 8.410 8.410 8.595 -0.185 RESID 644 (K): N 122.900 122.900 124.164 -1.264 RESID 644 (K): H 8.400 8.400 8.522 -0.122 RESID 645 (T): N 115.800 115.800 113.812 1.988 RESID 645 (T): H 8.160 8.160 7.780 0.380 RESID 646 (R): N 124.900 124.900 123.914 0.986 RESID 646 (R): H 8.410 8.410 8.528 -0.118 RESID 648 (R): N 122.200 122.200 121.565 0.635 RESID 648 (R): H 8.600 8.600 8.336 0.264 RESID 649 (T): N 114.700 114.700 113.490 1.210 RESID 649 (T): H 8.250 8.250 8.192 0.058 RESID 650 (K): N 124.300 124.300 121.557 2.743 RESID 650 (K): H 8.120 8.120 8.383 -0.263 RESID 651 (I): N 124.100 124.100 122.229 1.871 RESID 651 (I): H 8.300 8.300 7.898 0.402 RESID 652 (S): N 124.800 124.800 122.987 1.813 RESID 652 (S): H 8.730 8.730 8.093 0.637 RESID 653 (V): N 120.100 120.100 121.201 -1.101 RESID 653 (V): H 8.640 8.640 8.460 0.180 RESID 654 (E): N 121.300 121.300 118.879 2.421 RESID 654 (E): H 8.710 8.710 8.177 0.533 RESID 655 (A): N 123.700 123.700 122.870 0.830 RESID 655 (A): H 7.980 7.980 7.333 0.647 RESID 656 (L): N 118.900 118.900 119.075 -0.175 RESID 656 (L): H 8.560 8.560 7.612 0.948 RESID 657 (G): N 105.500 105.500 107.722 -2.222 RESID 657 (G): H 7.810 7.810 8.075 -0.265 RESID 658 (I): N 124.200 124.200 122.289 1.911 RESID 658 (I): H 7.430 7.430 7.906 -0.476 RESID 659 (L): N 122.600 122.600 120.053 2.547 RESID 659 (L): H 8.370 8.370 7.622 0.748 RESID 660 (Q): N 117.700 117.700 118.957 -1.257 RESID 660 (Q): H 8.850 8.850 8.267 0.583 RESID 661 (S): N 116.800 116.800 115.271 1.529 RESID 661 (S): H 8.070 8.070 7.659 0.411 RESID 662 (F): N 123.800 123.800 122.070 1.730 RESID 662 (F): H 8.140 8.140 7.768 0.372 RESID 663 (I): N 120.800 120.800 119.915 0.885 RESID 663 (I): H 8.410 8.410 7.649 0.761 RESID 664 (Q): N 117.500 117.500 118.462 -0.962 RESID 664 (Q): H 7.750 7.750 7.933 -0.183 RESID 665 (D): N 117.600 117.600 119.770 -2.170 RESID 665 (D): H 8.150 8.150 8.181 -0.031 RESID 666 (V): N 120.300 120.300 117.523 2.777 RESID 666 (V): H 8.480 8.480 7.544 0.936 RESID 667 (G): N 109.700 109.700 105.186 4.514 RESID 667 (G): H 7.880 7.880 7.856 0.024 RESID 668 (L): N 114.100 114.100 122.778 -8.678 RESID 668 (L): H 8.050 8.050 8.693 -0.643 RESID 669 (Y): N 117.500 117.500 118.281 -0.781 RESID 669 (Y): H 8.450 8.450 8.055 0.395 RESID 671 (D): N 121.400 121.400 120.153 1.247 RESID 671 (D): H 8.320 8.320 8.155 0.165 RESID 672 (E): N 118.100 118.100 120.638 -2.538 RESID 672 (E): H 8.460 8.460 8.625 -0.165 RESID 673 (E): N 119.900 119.900 117.729 2.171 RESID 673 (E): H 8.230 8.230 8.734 -0.504 RESID 674 (A): N 124.700 124.700 122.564 2.136 RESID 674 (A): H 8.350 8.350 7.701 0.649 RESID 675 (I): N 118.100 118.100 118.553 -0.453 RESID 675 (I): H 8.220 8.220 8.011 0.209 RESID 676 (Q): N 120.100 120.100 118.430 1.670 RESID 676 (Q): H 8.170 8.170 7.650 0.520 RESID 677 (T): N 118.600 118.600 117.179 1.421 RESID 677 (T): H 8.530 8.530 7.598 0.932 RESID 678 (L): N 122.800 122.800 121.892 0.908 RESID 678 (L): H 8.480 8.480 8.611 -0.131 RESID 679 (S): N 113.500 113.500 114.855 -1.355 RESID 679 (S): H 8.320 8.320 7.932 0.388 RESID 680 (A): N 121.500 121.500 124.220 -2.720 RESID 680 (A): H 7.860 7.860 7.412 0.448 RESID 681 (Q): N 118.100 118.100 118.146 -0.046 RESID 681 (Q): H 8.450 8.450 7.902 0.548 RESID 682 (L): N 114.800 114.800 117.420 -2.620 RESID 682 (L): H 8.150 8.150 8.029 0.121 RESID 683 (D): N 119.600 119.600 116.871 2.729 RESID 683 (D): H 7.830 7.830 7.773 0.057 RESID 684 (L): N 117.100 117.100 119.286 -2.186 RESID 684 (L): H 7.660 7.660 7.533 0.127 RESID 686 (K): N 123.600 123.600 119.841 3.759 RESID 686 (K): H 8.960 8.960 8.416 0.544 RESID 687 (Y): N 114.200 114.200 117.529 -3.329 RESID 687 (Y): H 8.150 8.150 8.389 -0.239 RESID 688 (T): N 118.500 118.500 115.631 2.869 RESID 688 (T): H 6.970 6.970 7.492 -0.522 RESID 689 (I): N 122.100 122.100 121.107 0.993 RESID 689 (I): H 7.280 7.280 7.294 -0.014 RESID 690 (I): N 120.400 120.400 120.994 -0.594 RESID 690 (I): H 8.630 8.630 7.999 0.631 RESID 691 (K): N 119.600 119.600 119.823 -0.223 RESID 691 (K): H 8.010 8.010 8.450 -0.440 RESID 692 (F): N 120.300 120.300 120.473 -0.173 RESID 692 (F): H 7.820 7.820 7.618 0.202 RESID 693 (F): N 118.200 118.200 118.623 -0.423 RESID 693 (F): H 8.110 8.110 8.813 -0.703 RESID 694 (Q): N 119.300 119.300 117.738 1.562 RESID 694 (Q): H 8.550 8.550 8.746 -0.196 RESID 695 (N): N 118.900 118.900 116.965 1.935 RESID 695 (N): H 8.560 8.560 7.544 1.016 RESID 696 (Q): N 119.700 119.700 119.616 0.084 RESID 696 (Q): H 8.020 8.020 8.027 -0.007 RESID 697 (R): N 118.300 118.300 118.444 -0.144 RESID 697 (R): H 8.240 8.240 7.788 0.452 RESID 698 (Y): N 120.300 120.300 116.740 3.560 RESID 698 (Y): H 7.930 7.930 7.826 0.104 RESID 699 (Y): N 120.100 120.100 122.313 -2.213 RESID 699 (Y): H 8.290 8.290 8.223 0.067 RESID 700 (L): N 119.800 119.800 117.700 2.100 RESID 700 (L): H 8.100 8.100 7.715 0.385 RESID 701 (K): N 118.600 118.600 120.284 -1.684 RESID 701 (K): H 7.750 7.750 7.790 -0.040 RESID 702 (H): N 115.700 115.700 118.458 -2.758 RESID 702 (H): H 7.810 7.810 8.508 -0.698 RESID 703 (H): N 117.800 117.800 111.813 5.987 RESID 703 (H): H 8.150 8.150 7.637 0.513 RESID 704 (G): N 109.300 109.300 106.634 2.666 RESID 704 (G): H 8.270 8.270 8.445 -0.175 RESID 705 (K): N 119.800 119.800 123.575 -3.775 RESID 705 (K): H 8.060 8.060 7.852 0.208 RESID 706 (L): N 123.000 123.000 123.813 -0.813 RESID 706 (L): H 8.250 8.250 8.865 -0.615 N HA C CA CB H RESID 643 (Q): 0.140 ----- ----- ----- ----- -0.185 RESID 644 (K): -1.264 ----- ----- ----- ----- -0.122 RESID 645 (T): 1.988 ----- ----- ----- ----- 0.380 RESID 646 (R): 0.986 ----- ----- ----- ----- -0.118 RESID 648 (R): 0.635 ----- ----- ----- ----- 0.264 RESID 649 (T): 1.210 ----- ----- ----- ----- 0.058 RESID 650 (K): 2.743 ----- ----- ----- ----- -0.263 RESID 651 (I): 1.871 ----- ----- ----- ----- 0.402 RESID 652 (S): 1.813 ----- ----- ----- ----- 0.637 RESID 653 (V): -1.101 ----- ----- ----- ----- 0.180 RESID 654 (E): 2.421 ----- ----- ----- ----- 0.533 RESID 655 (A): 0.830 ----- ----- ----- ----- 0.647 RESID 656 (L): -0.175 ----- ----- ----- ----- 0.948 RESID 657 (G): -2.222 ----- ----- ----- ----- -0.265 RESID 658 (I): 1.911 ----- ----- ----- ----- -0.476 RESID 659 (L): 2.547 ----- ----- ----- ----- 0.748 RESID 660 (Q): -1.257 ----- ----- ----- ----- 0.583 RESID 661 (S): 1.529 ----- ----- ----- ----- 0.411 RESID 662 (F): 1.730 ----- ----- ----- ----- 0.372 RESID 663 (I): 0.885 ----- ----- ----- ----- 0.761 RESID 664 (Q): -0.962 ----- ----- ----- ----- -0.183 RESID 665 (D): -2.170 ----- ----- ----- ----- -0.031 RESID 666 (V): 2.777 ----- ----- ----- ----- 0.936 RESID 667 (G): 4.514 ----- ----- ----- ----- 0.024 RESID 668 (L): -8.678 ----- ----- ----- ----- -0.643 RESID 669 (Y): -0.781 ----- ----- ----- ----- 0.395 RESID 671 (D): 1.247 ----- ----- ----- ----- 0.165 RESID 672 (E): -2.538 ----- ----- ----- ----- -0.165 RESID 673 (E): 2.171 ----- ----- ----- ----- -0.504 RESID 674 (A): 2.136 ----- ----- ----- ----- 0.649 RESID 675 (I): -0.453 ----- ----- ----- ----- 0.209 RESID 676 (Q): 1.670 ----- ----- ----- ----- 0.520 RESID 677 (T): 1.421 ----- ----- ----- ----- 0.932 RESID 678 (L): 0.908 ----- ----- ----- ----- -0.131 RESID 679 (S): -1.355 ----- ----- ----- ----- 0.388 RESID 680 (A): -2.720 ----- ----- ----- ----- 0.448 RESID 681 (Q): -0.046 ----- ----- ----- ----- 0.548 RESID 682 (L): -2.620 ----- ----- ----- ----- 0.121 RESID 683 (D): 2.729 ----- ----- ----- ----- 0.057 RESID 684 (L): -2.186 ----- ----- ----- ----- 0.127 RESID 686 (K): 3.759 ----- ----- ----- ----- 0.544 RESID 687 (Y): -3.329 ----- ----- ----- ----- -0.239 RESID 688 (T): 2.869 ----- ----- ----- ----- -0.522 RESID 689 (I): 0.993 ----- ----- ----- ----- -0.014 RESID 690 (I): -0.594 ----- ----- ----- ----- 0.631 RESID 691 (K): -0.223 ----- ----- ----- ----- -0.440 RESID 692 (F): -0.173 ----- ----- ----- ----- 0.202 RESID 693 (F): -0.423 ----- ----- ----- ----- -0.703 RESID 694 (Q): 1.562 ----- ----- ----- ----- -0.196 RESID 695 (N): 1.935 ----- ----- ----- ----- 1.016 RESID 696 (Q): 0.084 ----- ----- ----- ----- -0.007 RESID 697 (R): -0.144 ----- ----- ----- ----- 0.452 RESID 698 (Y): 3.560 ----- ----- ----- ----- 0.104 RESID 699 (Y): -2.213 ----- ----- ----- ----- 0.067 RESID 700 (L): 2.100 ----- ----- ----- ----- 0.385 RESID 701 (K): -1.684 ----- ----- ----- ----- -0.040 RESID 702 (H): -2.758 ----- ----- ----- ----- -0.698 RESID 703 (H): 5.987 ----- ----- ----- ----- 0.513 RESID 704 (G): 2.666 ----- ----- ----- ----- -0.175 RESID 705 (K): -3.775 ----- ----- ----- ----- 0.208 RESID 706 (L): -0.813 ----- ----- ----- ----- -0.615 DATA CS_STAT_INFO N RMS: 2.362 ppm Count: 62 Average Difference: -0.343 +/- 2.356 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.461 ppm Count: 62 Average Difference: -0.162 +/- 0.435 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 642 (R): N 121.900 121.900 121.799 0.101 RESID 642 (R): H 8.390 8.390 8.449 -0.059 RESID 643 (Q): N 121.300 121.300 119.173 2.127 RESID 643 (Q): H 8.410 8.410 8.352 0.058 RESID 644 (K): N 122.900 122.900 120.507 2.393 RESID 644 (K): H 8.400 8.400 8.387 0.013 RESID 645 (T): N 115.800 115.800 116.428 -0.628 RESID 645 (T): H 8.160 8.160 8.287 -0.127 RESID 646 (R): N 124.900 124.900 126.273 -1.373 RESID 646 (R): H 8.410 8.410 8.560 -0.150 RESID 648 (R): N 122.200 122.200 118.348 3.852 RESID 648 (R): H 8.600 8.600 8.197 0.403 RESID 649 (T): N 114.700 114.700 114.086 0.614 RESID 649 (T): H 8.250 8.250 7.749 0.501 RESID 650 (K): N 124.300 124.300 125.045 -0.745 RESID 650 (K): H 8.120 8.120 8.390 -0.270 RESID 651 (I): N 124.100 124.100 121.433 2.667 RESID 651 (I): H 8.300 8.300 8.478 -0.178 RESID 652 (S): N 124.800 124.800 120.100 4.700 RESID 652 (S): H 8.730 8.730 8.359 0.371 RESID 653 (V): N 120.100 120.100 125.387 -5.287 RESID 653 (V): H 8.640 8.640 8.729 -0.089 RESID 654 (E): N 121.300 121.300 119.364 1.936 RESID 654 (E): H 8.710 8.710 8.838 -0.128 RESID 655 (A): N 123.700 123.700 122.406 1.294 RESID 655 (A): H 7.980 7.980 7.426 0.554 RESID 656 (L): N 118.900 118.900 120.345 -1.445 RESID 656 (L): H 8.560 8.560 7.523 1.037 RESID 657 (G): N 105.500 105.500 106.199 -0.699 RESID 657 (G): H 7.810 7.810 7.784 0.026 RESID 658 (I): N 124.200 124.200 122.763 1.437 RESID 658 (I): H 7.430 7.430 7.404 0.026 RESID 659 (L): N 122.600 122.600 120.566 2.034 RESID 659 (L): H 8.370 8.370 8.341 0.029 RESID 660 (Q): N 117.700 117.700 118.222 -0.522 RESID 660 (Q): H 8.850 8.850 8.486 0.364 RESID 661 (S): N 116.800 116.800 115.885 0.915 RESID 661 (S): H 8.070 8.070 7.695 0.375 RESID 662 (F): N 123.800 123.800 122.529 1.271 RESID 662 (F): H 8.140 8.140 7.861 0.279 RESID 663 (I): N 120.800 120.800 119.096 1.704 RESID 663 (I): H 8.410 8.410 7.391 1.019 RESID 664 (Q): N 117.500 117.500 119.112 -1.612 RESID 664 (Q): H 7.750 7.750 7.879 -0.129 RESID 665 (D): N 117.600 117.600 118.409 -0.809 RESID 665 (D): H 8.150 8.150 7.832 0.318 RESID 666 (V): N 120.300 120.300 118.495 1.805 RESID 666 (V): H 8.480 8.480 7.726 0.754 RESID 667 (G): N 109.700 109.700 105.661 4.039 RESID 667 (G): H 7.880 7.880 7.368 0.512 RESID 668 (L): N 114.100 114.100 122.069 -7.969 RESID 668 (L): H 8.050 8.050 7.926 0.124 RESID 669 (Y): N 117.500 117.500 117.773 -0.273 RESID 669 (Y): H 8.450 8.450 7.446 1.004 RESID 671 (D): N 121.400 121.400 121.197 0.203 RESID 671 (D): H 8.320 8.320 8.154 0.166 RESID 672 (E): N 118.100 118.100 119.743 -1.643 RESID 672 (E): H 8.460 8.460 8.857 -0.397 RESID 673 (E): N 119.900 119.900 118.526 1.374 RESID 673 (E): H 8.230 8.230 8.300 -0.070 RESID 674 (A): N 124.700 124.700 122.551 2.149 RESID 674 (A): H 8.350 8.350 7.734 0.616 RESID 675 (I): N 118.100 118.100 117.612 0.488 RESID 675 (I): H 8.220 8.220 8.604 -0.384 RESID 676 (Q): N 120.100 120.100 119.003 1.097 RESID 676 (Q): H 8.170 8.170 7.615 0.555 RESID 677 (T): N 118.600 118.600 116.541 2.059 RESID 677 (T): H 8.530 8.530 7.771 0.759 RESID 678 (L): N 122.800 122.800 121.949 0.851 RESID 678 (L): H 8.480 8.480 7.661 0.819 RESID 679 (S): N 113.500 113.500 115.884 -2.384 RESID 679 (S): H 8.320 8.320 7.726 0.594 RESID 680 (A): N 121.500 121.500 124.307 -2.807 RESID 680 (A): H 7.860 7.860 7.582 0.278 RESID 681 (Q): N 118.100 118.100 117.906 0.194 RESID 681 (Q): H 8.450 8.450 7.631 0.819 RESID 682 (L): N 114.800 114.800 115.616 -0.816 RESID 682 (L): H 8.150 8.150 8.150 -0.000 RESID 683 (D): N 119.600 119.600 117.422 2.178 RESID 683 (D): H 7.830 7.830 7.788 0.042 RESID 684 (L): N 117.100 117.100 119.874 -2.774 RESID 684 (L): H 7.660 7.660 7.460 0.200 RESID 686 (K): N 123.600 123.600 119.512 4.088 RESID 686 (K): H 8.960 8.960 8.397 0.563 RESID 687 (Y): N 114.200 114.200 117.971 -3.771 RESID 687 (Y): H 8.150 8.150 8.187 -0.037 RESID 688 (T): N 118.500 118.500 115.765 2.735 RESID 688 (T): H 6.970 6.970 7.641 -0.671 RESID 689 (I): N 122.100 122.100 121.405 0.695 RESID 689 (I): H 7.280 7.280 7.219 0.061 RESID 690 (I): N 120.400 120.400 120.004 0.396 RESID 690 (I): H 8.630 8.630 7.853 0.777 RESID 691 (K): N 119.600 119.600 119.731 -0.131 RESID 691 (K): H 8.010 8.010 8.270 -0.260 RESID 692 (F): N 120.300 120.300 121.933 -1.633 RESID 692 (F): H 7.820 7.820 8.014 -0.194 RESID 693 (F): N 118.200 118.200 116.781 1.419 RESID 693 (F): H 8.110 8.110 7.916 0.194 RESID 694 (Q): N 119.300 119.300 118.312 0.988 RESID 694 (Q): H 8.550 8.550 7.973 0.577 RESID 695 (N): N 118.900 118.900 119.336 -0.436 RESID 695 (N): H 8.560 8.560 7.813 0.747 RESID 696 (Q): N 119.700 119.700 118.353 1.347 RESID 696 (Q): H 8.020 8.020 7.670 0.350 RESID 697 (R): N 118.300 118.300 119.035 -0.735 RESID 697 (R): H 8.240 8.240 7.599 0.641 RESID 698 (Y): N 120.300 120.300 116.164 4.136 RESID 698 (Y): H 7.930 7.930 7.829 0.101 RESID 699 (Y): N 120.100 120.100 121.887 -1.787 RESID 699 (Y): H 8.290 8.290 8.536 -0.246 RESID 700 (L): N 119.800 119.800 117.710 2.090 RESID 700 (L): H 8.100 8.100 7.719 0.381 RESID 701 (K): N 118.600 118.600 119.912 -1.312 RESID 701 (K): H 7.750 7.750 7.486 0.264 RESID 702 (H): N 115.700 115.700 117.768 -2.068 RESID 702 (H): H 7.810 7.810 8.313 -0.503 RESID 703 (H): N 117.800 117.800 118.857 -1.057 RESID 703 (H): H 8.150 8.150 7.982 0.168 RESID 704 (G): N 109.300 109.300 110.114 -0.814 RESID 704 (G): H 8.270 8.270 8.074 0.196 RESID 705 (K): N 119.800 119.800 121.153 -1.353 RESID 705 (K): H 8.060 8.060 7.851 0.209 RESID 706 (L): N 123.000 123.000 122.472 0.528 RESID 706 (L): H 8.250 8.250 8.440 -0.190 N HA C CA CB H RESID 643 (Q): 2.127 ----- ----- ----- ----- 0.058 RESID 644 (K): 2.393 ----- ----- ----- ----- 0.013 RESID 645 (T): -0.628 ----- ----- ----- ----- -0.127 RESID 646 (R): -1.373 ----- ----- ----- ----- -0.150 RESID 648 (R): 3.852 ----- ----- ----- ----- 0.403 RESID 649 (T): 0.614 ----- ----- ----- ----- 0.501 RESID 650 (K): -0.745 ----- ----- ----- ----- -0.270 RESID 651 (I): 2.667 ----- ----- ----- ----- -0.178 RESID 652 (S): 4.700 ----- ----- ----- ----- 0.371 RESID 653 (V): -5.287 ----- ----- ----- ----- -0.089 RESID 654 (E): 1.936 ----- ----- ----- ----- -0.128 RESID 655 (A): 1.294 ----- ----- ----- ----- 0.554 RESID 656 (L): -1.445 ----- ----- ----- ----- 1.037 RESID 657 (G): -0.699 ----- ----- ----- ----- 0.026 RESID 658 (I): 1.437 ----- ----- ----- ----- 0.026 RESID 659 (L): 2.034 ----- ----- ----- ----- 0.029 RESID 660 (Q): -0.522 ----- ----- ----- ----- 0.364 RESID 661 (S): 0.915 ----- ----- ----- ----- 0.375 RESID 662 (F): 1.271 ----- ----- ----- ----- 0.279 RESID 663 (I): 1.704 ----- ----- ----- ----- 1.019 RESID 664 (Q): -1.612 ----- ----- ----- ----- -0.129 RESID 665 (D): -0.809 ----- ----- ----- ----- 0.318 RESID 666 (V): 1.805 ----- ----- ----- ----- 0.754 RESID 667 (G): 4.039 ----- ----- ----- ----- 0.512 RESID 668 (L): -7.969 ----- ----- ----- ----- 0.124 RESID 669 (Y): -0.273 ----- ----- ----- ----- 1.004 RESID 671 (D): 0.203 ----- ----- ----- ----- 0.166 RESID 672 (E): -1.643 ----- ----- ----- ----- -0.397 RESID 673 (E): 1.374 ----- ----- ----- ----- -0.070 RESID 674 (A): 2.149 ----- ----- ----- ----- 0.616 RESID 675 (I): 0.488 ----- ----- ----- ----- -0.384 RESID 676 (Q): 1.097 ----- ----- ----- ----- 0.555 RESID 677 (T): 2.059 ----- ----- ----- ----- 0.759 RESID 678 (L): 0.851 ----- ----- ----- ----- 0.819 RESID 679 (S): -2.384 ----- ----- ----- ----- 0.594 RESID 680 (A): -2.807 ----- ----- ----- ----- 0.278 RESID 681 (Q): 0.194 ----- ----- ----- ----- 0.819 RESID 682 (L): -0.816 ----- ----- ----- ----- -0.000 RESID 683 (D): 2.178 ----- ----- ----- ----- 0.042 RESID 684 (L): -2.774 ----- ----- ----- ----- 0.200 RESID 686 (K): 4.088 ----- ----- ----- ----- 0.563 RESID 687 (Y): -3.771 ----- ----- ----- ----- -0.037 RESID 688 (T): 2.735 ----- ----- ----- ----- -0.671 RESID 689 (I): 0.695 ----- ----- ----- ----- 0.061 RESID 690 (I): 0.396 ----- ----- ----- ----- 0.777 RESID 691 (K): -0.131 ----- ----- ----- ----- -0.260 RESID 692 (F): -1.633 ----- ----- ----- ----- -0.194 RESID 693 (F): 1.419 ----- ----- ----- ----- 0.194 RESID 694 (Q): 0.988 ----- ----- ----- ----- 0.577 RESID 695 (N): -0.436 ----- ----- ----- ----- 0.747 RESID 696 (Q): 1.347 ----- ----- ----- ----- 0.350 RESID 697 (R): -0.735 ----- ----- ----- ----- 0.641 RESID 698 (Y): 4.136 ----- ----- ----- ----- 0.101 RESID 699 (Y): -1.787 ----- ----- ----- ----- -0.246 RESID 700 (L): 2.090 ----- ----- ----- ----- 0.381 RESID 701 (K): -1.312 ----- ----- ----- ----- 0.264 RESID 702 (H): -2.068 ----- ----- ----- ----- -0.503 RESID 703 (H): -1.057 ----- ----- ----- ----- 0.168 RESID 704 (G): -0.814 ----- ----- ----- ----- 0.196 RESID 705 (K): -1.353 ----- ----- ----- ----- 0.209 RESID 706 (L): 0.528 ----- ----- ----- ----- -0.190 DATA CS_STAT_INFO N RMS: 2.257 ppm Count: 62 Average Difference: -0.242 +/- 2.262 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.449 ppm Count: 62 Average Difference: -0.222 +/- 0.394 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 642 (R): N 121.900 121.900 121.401 0.499 RESID 642 (R): H 8.390 8.390 8.476 -0.086 RESID 643 (Q): N 121.300 121.300 120.301 0.999 RESID 643 (Q): H 8.410 8.410 8.197 0.213 RESID 644 (K): N 122.900 122.900 121.137 1.763 RESID 644 (K): H 8.400 8.400 8.798 -0.398 RESID 645 (T): N 115.800 115.800 115.837 -0.037 RESID 645 (T): H 8.160 8.160 8.170 -0.010 RESID 646 (R): N 124.900 124.900 120.891 4.009 RESID 646 (R): H 8.410 8.410 8.508 -0.098 RESID 648 (R): N 122.200 122.200 125.961 -3.761 RESID 648 (R): H 8.600 8.600 8.857 -0.257 RESID 649 (T): N 114.700 114.700 113.396 1.304 RESID 649 (T): H 8.250 8.250 8.295 -0.045 RESID 650 (K): N 124.300 124.300 119.599 4.701 RESID 650 (K): H 8.120 8.120 8.185 -0.065 RESID 651 (I): N 124.100 124.100 119.832 4.268 RESID 651 (I): H 8.300 8.300 8.215 0.085 RESID 652 (S): N 124.800 124.800 122.335 2.465 RESID 652 (S): H 8.730 8.730 8.420 0.310 RESID 653 (V): N 120.100 120.100 123.954 -3.854 RESID 653 (V): H 8.640 8.640 8.612 0.028 RESID 654 (E): N 121.300 121.300 120.255 1.045 RESID 654 (E): H 8.710 8.710 8.745 -0.035 RESID 655 (A): N 123.700 123.700 120.987 2.713 RESID 655 (A): H 7.980 7.980 7.910 0.070 RESID 656 (L): N 118.900 118.900 119.576 -0.676 RESID 656 (L): H 8.560 8.560 7.784 0.776 RESID 657 (G): N 105.500 105.500 107.497 -1.997 RESID 657 (G): H 7.810 7.810 8.216 -0.406 RESID 658 (I): N 124.200 124.200 122.162 2.038 RESID 658 (I): H 7.430 7.430 7.374 0.056 RESID 659 (L): N 122.600 122.600 120.329 2.271 RESID 659 (L): H 8.370 8.370 7.312 1.058 RESID 660 (Q): N 117.700 117.700 117.822 -0.122 RESID 660 (Q): H 8.850 8.850 7.990 0.860 RESID 661 (S): N 116.800 116.800 116.029 0.771 RESID 661 (S): H 8.070 8.070 7.731 0.339 RESID 662 (F): N 123.800 123.800 122.066 1.734 RESID 662 (F): H 8.140 8.140 7.868 0.272 RESID 663 (I): N 120.800 120.800 119.367 1.433 RESID 663 (I): H 8.410 8.410 7.389 1.021 RESID 664 (Q): N 117.500 117.500 118.631 -1.131 RESID 664 (Q): H 7.750 7.750 7.916 -0.166 RESID 665 (D): N 117.600 117.600 118.468 -0.868 RESID 665 (D): H 8.150 8.150 7.912 0.238 RESID 666 (V): N 120.300 120.300 117.190 3.110 RESID 666 (V): H 8.480 8.480 7.936 0.544 RESID 667 (G): N 109.700 109.700 106.052 3.648 RESID 667 (G): H 7.880 7.880 7.873 0.007 RESID 668 (L): N 114.100 114.100 123.100 -9.000 RESID 668 (L): H 8.050 8.050 8.672 -0.622 RESID 669 (Y): N 117.500 117.500 118.396 -0.896 RESID 669 (Y): H 8.450 8.450 7.867 0.583 RESID 671 (D): N 121.400 121.400 119.758 1.642 RESID 671 (D): H 8.320 8.320 8.217 0.103 RESID 672 (E): N 118.100 118.100 121.206 -3.106 RESID 672 (E): H 8.460 8.460 8.628 -0.168 RESID 673 (E): N 119.900 119.900 119.393 0.507 RESID 673 (E): H 8.230 8.230 8.643 -0.413 RESID 674 (A): N 124.700 124.700 122.502 2.198 RESID 674 (A): H 8.350 8.350 7.951 0.399 RESID 675 (I): N 118.100 118.100 118.804 -0.704 RESID 675 (I): H 8.220 8.220 8.553 -0.333 RESID 676 (Q): N 120.100 120.100 119.677 0.423 RESID 676 (Q): H 8.170 8.170 8.234 -0.064 RESID 677 (T): N 118.600 118.600 118.063 0.537 RESID 677 (T): H 8.530 8.530 7.621 0.909 RESID 678 (L): N 122.800 122.800 121.652 1.148 RESID 678 (L): H 8.480 8.480 8.332 0.148 RESID 679 (S): N 113.500 113.500 115.268 -1.768 RESID 679 (S): H 8.320 8.320 7.777 0.543 RESID 680 (A): N 121.500 121.500 124.910 -3.410 RESID 680 (A): H 7.860 7.860 7.455 0.405 RESID 681 (Q): N 118.100 118.100 118.208 -0.108 RESID 681 (Q): H 8.450 8.450 7.821 0.629 RESID 682 (L): N 114.800 114.800 117.119 -2.319 RESID 682 (L): H 8.150 8.150 8.186 -0.036 RESID 683 (D): N 119.600 119.600 116.070 3.530 RESID 683 (D): H 7.830 7.830 7.678 0.152 RESID 684 (L): N 117.100 117.100 118.732 -1.632 RESID 684 (L): H 7.660 7.660 7.615 0.045 RESID 686 (K): N 123.600 123.600 118.724 4.876 RESID 686 (K): H 8.960 8.960 8.319 0.641 RESID 687 (Y): N 114.200 114.200 117.746 -3.546 RESID 687 (Y): H 8.150 8.150 8.172 -0.022 RESID 688 (T): N 118.500 118.500 115.886 2.614 RESID 688 (T): H 6.970 6.970 7.614 -0.644 RESID 689 (I): N 122.100 122.100 121.495 0.605 RESID 689 (I): H 7.280 7.280 7.335 -0.055 RESID 690 (I): N 120.400 120.400 120.431 -0.031 RESID 690 (I): H 8.630 8.630 8.294 0.336 RESID 691 (K): N 119.600 119.600 119.560 0.040 RESID 691 (K): H 8.010 8.010 8.144 -0.134 RESID 692 (F): N 120.300 120.300 121.587 -1.287 RESID 692 (F): H 7.820 7.820 7.853 -0.033 RESID 693 (F): N 118.200 118.200 117.960 0.240 RESID 693 (F): H 8.110 8.110 8.412 -0.302 RESID 694 (Q): N 119.300 119.300 118.716 0.584 RESID 694 (Q): H 8.550 8.550 7.965 0.585 RESID 695 (N): N 118.900 118.900 119.117 -0.217 RESID 695 (N): H 8.560 8.560 7.899 0.661 RESID 696 (Q): N 119.700 119.700 118.009 1.691 RESID 696 (Q): H 8.020 8.020 7.543 0.477 RESID 697 (R): N 118.300 118.300 118.480 -0.180 RESID 697 (R): H 8.240 8.240 7.551 0.689 RESID 698 (Y): N 120.300 120.300 119.768 0.532 RESID 698 (Y): H 7.930 7.930 8.249 -0.319 RESID 699 (Y): N 120.100 120.100 117.627 2.473 RESID 699 (Y): H 8.290 8.290 8.310 -0.020 RESID 700 (L): N 119.800 119.800 117.178 2.622 RESID 700 (L): H 8.100 8.100 7.340 0.760 RESID 701 (K): N 118.600 118.600 117.129 1.471 RESID 701 (K): H 7.750 7.750 7.585 0.165 RESID 702 (H): N 115.700 115.700 115.963 -0.263 RESID 702 (H): H 7.810 7.810 7.882 -0.072 RESID 703 (H): N 117.800 117.800 118.175 -0.375 RESID 703 (H): H 8.150 8.150 7.310 0.840 RESID 704 (G): N 109.300 109.300 107.359 1.941 RESID 704 (G): H 8.270 8.270 8.587 -0.317 RESID 705 (K): N 119.800 119.800 120.222 -0.422 RESID 705 (K): H 8.060 8.060 8.557 -0.497 RESID 706 (L): N 123.000 123.000 120.568 2.432 RESID 706 (L): H 8.250 8.250 8.437 -0.187 N HA C CA CB H RESID 643 (Q): 0.999 ----- ----- ----- ----- 0.213 RESID 644 (K): 1.763 ----- ----- ----- ----- -0.398 RESID 645 (T): -0.037 ----- ----- ----- ----- -0.010 RESID 646 (R): 4.009 ----- ----- ----- ----- -0.098 RESID 648 (R): -3.761 ----- ----- ----- ----- -0.257 RESID 649 (T): 1.304 ----- ----- ----- ----- -0.045 RESID 650 (K): 4.701 ----- ----- ----- ----- -0.065 RESID 651 (I): 4.268 ----- ----- ----- ----- 0.085 RESID 652 (S): 2.465 ----- ----- ----- ----- 0.310 RESID 653 (V): -3.854 ----- ----- ----- ----- 0.028 RESID 654 (E): 1.045 ----- ----- ----- ----- -0.035 RESID 655 (A): 2.713 ----- ----- ----- ----- 0.070 RESID 656 (L): -0.676 ----- ----- ----- ----- 0.776 RESID 657 (G): -1.997 ----- ----- ----- ----- -0.406 RESID 658 (I): 2.038 ----- ----- ----- ----- 0.056 RESID 659 (L): 2.271 ----- ----- ----- ----- 1.058 RESID 660 (Q): -0.122 ----- ----- ----- ----- 0.860 RESID 661 (S): 0.771 ----- ----- ----- ----- 0.339 RESID 662 (F): 1.734 ----- ----- ----- ----- 0.272 RESID 663 (I): 1.433 ----- ----- ----- ----- 1.021 RESID 664 (Q): -1.131 ----- ----- ----- ----- -0.166 RESID 665 (D): -0.868 ----- ----- ----- ----- 0.238 RESID 666 (V): 3.110 ----- ----- ----- ----- 0.544 RESID 667 (G): 3.648 ----- ----- ----- ----- 0.007 RESID 668 (L): -9.000 ----- ----- ----- ----- -0.622 RESID 669 (Y): -0.896 ----- ----- ----- ----- 0.583 RESID 671 (D): 1.642 ----- ----- ----- ----- 0.103 RESID 672 (E): -3.106 ----- ----- ----- ----- -0.168 RESID 673 (E): 0.507 ----- ----- ----- ----- -0.413 RESID 674 (A): 2.198 ----- ----- ----- ----- 0.399 RESID 675 (I): -0.704 ----- ----- ----- ----- -0.333 RESID 676 (Q): 0.423 ----- ----- ----- ----- -0.064 RESID 677 (T): 0.537 ----- ----- ----- ----- 0.909 RESID 678 (L): 1.148 ----- ----- ----- ----- 0.148 RESID 679 (S): -1.768 ----- ----- ----- ----- 0.543 RESID 680 (A): -3.410 ----- ----- ----- ----- 0.405 RESID 681 (Q): -0.108 ----- ----- ----- ----- 0.629 RESID 682 (L): -2.319 ----- ----- ----- ----- -0.036 RESID 683 (D): 3.530 ----- ----- ----- ----- 0.152 RESID 684 (L): -1.632 ----- ----- ----- ----- 0.045 RESID 686 (K): 4.876 ----- ----- ----- ----- 0.641 RESID 687 (Y): -3.546 ----- ----- ----- ----- -0.022 RESID 688 (T): 2.614 ----- ----- ----- ----- -0.644 RESID 689 (I): 0.605 ----- ----- ----- ----- -0.055 RESID 690 (I): -0.031 ----- ----- ----- ----- 0.336 RESID 691 (K): 0.040 ----- ----- ----- ----- -0.134 RESID 692 (F): -1.287 ----- ----- ----- ----- -0.033 RESID 693 (F): 0.240 ----- ----- ----- ----- -0.302 RESID 694 (Q): 0.584 ----- ----- ----- ----- 0.585 RESID 695 (N): -0.217 ----- ----- ----- ----- 0.661 RESID 696 (Q): 1.691 ----- ----- ----- ----- 0.477 RESID 697 (R): -0.180 ----- ----- ----- ----- 0.689 RESID 698 (Y): 0.532 ----- ----- ----- ----- -0.319 RESID 699 (Y): 2.473 ----- ----- ----- ----- -0.020 RESID 700 (L): 2.622 ----- ----- ----- ----- 0.760 RESID 701 (K): 1.471 ----- ----- ----- ----- 0.165 RESID 702 (H): -0.263 ----- ----- ----- ----- -0.072 RESID 703 (H): -0.375 ----- ----- ----- ----- 0.840 RESID 704 (G): 1.941 ----- ----- ----- ----- -0.317 RESID 705 (K): -0.422 ----- ----- ----- ----- -0.497 RESID 706 (L): 2.432 ----- ----- ----- ----- -0.187 DATA CS_STAT_INFO N RMS: 2.414 ppm Count: 62 Average Difference: -0.470 +/- 2.387 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.438 ppm Count: 62 Average Difference: -0.147 +/- 0.416 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 642 (R): N 121.900 121.900 122.006 -0.106 RESID 642 (R): H 8.390 8.390 8.547 -0.157 RESID 643 (Q): N 121.300 121.300 120.314 0.986 RESID 643 (Q): H 8.410 8.410 8.636 -0.226 RESID 644 (K): N 122.900 122.900 117.080 5.820 RESID 644 (K): H 8.400 8.400 8.548 -0.148 RESID 645 (T): N 115.800 115.800 116.078 -0.278 RESID 645 (T): H 8.160 8.160 7.799 0.361 RESID 646 (R): N 124.900 124.900 123.430 1.470 RESID 646 (R): H 8.410 8.410 8.549 -0.139 RESID 648 (R): N 122.200 122.200 120.749 1.451 RESID 648 (R): H 8.600 8.600 8.487 0.113 RESID 649 (T): N 114.700 114.700 114.049 0.651 RESID 649 (T): H 8.250 8.250 7.926 0.324 RESID 650 (K): N 124.300 124.300 128.071 -3.771 RESID 650 (K): H 8.120 8.120 8.622 -0.502 RESID 651 (I): N 124.100 124.100 120.967 3.133 RESID 651 (I): H 8.300 8.300 7.524 0.776 RESID 652 (S): N 124.800 124.800 118.824 5.976 RESID 652 (S): H 8.730 8.730 8.108 0.622 RESID 653 (V): N 120.100 120.100 124.427 -4.327 RESID 653 (V): H 8.640 8.640 8.528 0.112 RESID 654 (E): N 121.300 121.300 119.972 1.328 RESID 654 (E): H 8.710 8.710 8.759 -0.049 RESID 655 (A): N 123.700 123.700 122.631 1.069 RESID 655 (A): H 7.980 7.980 7.342 0.638 RESID 656 (L): N 118.900 118.900 119.911 -1.011 RESID 656 (L): H 8.560 8.560 7.625 0.935 RESID 657 (G): N 105.500 105.500 106.663 -1.163 RESID 657 (G): H 7.810 7.810 7.826 -0.016 RESID 658 (I): N 124.200 124.200 122.601 1.599 RESID 658 (I): H 7.430 7.430 7.653 -0.223 RESID 659 (L): N 122.600 122.600 120.100 2.500 RESID 659 (L): H 8.370 8.370 7.924 0.446 RESID 660 (Q): N 117.700 117.700 119.070 -1.370 RESID 660 (Q): H 8.850 8.850 8.269 0.581 RESID 661 (S): N 116.800 116.800 115.506 1.294 RESID 661 (S): H 8.070 8.070 7.698 0.372 RESID 662 (F): N 123.800 123.800 123.425 0.375 RESID 662 (F): H 8.140 8.140 7.642 0.498 RESID 663 (I): N 120.800 120.800 118.622 2.178 RESID 663 (I): H 8.410 8.410 7.847 0.563 RESID 664 (Q): N 117.500 117.500 118.331 -0.831 RESID 664 (Q): H 7.750 7.750 7.940 -0.190 RESID 665 (D): N 117.600 117.600 118.890 -1.290 RESID 665 (D): H 8.150 8.150 8.190 -0.040 RESID 666 (V): N 120.300 120.300 119.417 0.883 RESID 666 (V): H 8.480 8.480 7.482 0.998 RESID 667 (G): N 109.700 109.700 104.552 5.148 RESID 667 (G): H 7.880 7.880 7.662 0.218 RESID 668 (L): N 114.100 114.100 120.574 -6.474 RESID 668 (L): H 8.050 8.050 8.087 -0.037 RESID 669 (Y): N 117.500 117.500 117.595 -0.095 RESID 669 (Y): H 8.450 8.450 7.607 0.843 RESID 671 (D): N 121.400 121.400 120.283 1.117 RESID 671 (D): H 8.320 8.320 8.248 0.072 RESID 672 (E): N 118.100 118.100 120.149 -2.049 RESID 672 (E): H 8.460 8.460 8.748 -0.288 RESID 673 (E): N 119.900 119.900 118.804 1.096 RESID 673 (E): H 8.230 8.230 8.627 -0.397 RESID 674 (A): N 124.700 124.700 122.578 2.122 RESID 674 (A): H 8.350 8.350 8.173 0.177 RESID 675 (I): N 118.100 118.100 118.391 -0.291 RESID 675 (I): H 8.220 8.220 7.913 0.307 RESID 676 (Q): N 120.100 120.100 119.537 0.563 RESID 676 (Q): H 8.170 8.170 7.840 0.330 RESID 677 (T): N 118.600 118.600 115.784 2.816 RESID 677 (T): H 8.530 8.530 7.759 0.771 RESID 678 (L): N 122.800 122.800 122.445 0.355 RESID 678 (L): H 8.480 8.480 7.780 0.700 RESID 679 (S): N 113.500 113.500 115.229 -1.729 RESID 679 (S): H 8.320 8.320 8.607 -0.287 RESID 680 (A): N 121.500 121.500 122.405 -0.905 RESID 680 (A): H 7.860 7.860 7.454 0.406 RESID 681 (Q): N 118.100 118.100 118.066 0.034 RESID 681 (Q): H 8.450 8.450 7.588 0.862 RESID 682 (L): N 114.800 114.800 117.823 -3.023 RESID 682 (L): H 8.150 8.150 7.966 0.184 RESID 683 (D): N 119.600 119.600 116.627 2.973 RESID 683 (D): H 7.830 7.830 7.913 -0.083 RESID 684 (L): N 117.100 117.100 119.399 -2.299 RESID 684 (L): H 7.660 7.660 7.328 0.332 RESID 686 (K): N 123.600 123.600 121.564 2.036 RESID 686 (K): H 8.960 8.960 8.516 0.444 RESID 687 (Y): N 114.200 114.200 116.383 -2.183 RESID 687 (Y): H 8.150 8.150 7.978 0.172 RESID 688 (T): N 118.500 118.500 115.558 2.942 RESID 688 (T): H 6.970 6.970 7.472 -0.502 RESID 689 (I): N 122.100 122.100 121.182 0.918 RESID 689 (I): H 7.280 7.280 7.265 0.015 RESID 690 (I): N 120.400 120.400 120.871 -0.471 RESID 690 (I): H 8.630 8.630 7.730 0.900 RESID 691 (K): N 119.600 119.600 120.106 -0.506 RESID 691 (K): H 8.010 8.010 8.271 -0.261 RESID 692 (F): N 120.300 120.300 120.544 -0.244 RESID 692 (F): H 7.820 7.820 7.807 0.013 RESID 693 (F): N 118.200 118.200 118.383 -0.183 RESID 693 (F): H 8.110 8.110 8.449 -0.339 RESID 694 (Q): N 119.300 119.300 116.381 2.919 RESID 694 (Q): H 8.550 8.550 8.167 0.383 RESID 695 (N): N 118.900 118.900 116.203 2.697 RESID 695 (N): H 8.560 8.560 7.713 0.847 RESID 696 (Q): N 119.700 119.700 117.595 2.105 RESID 696 (Q): H 8.020 8.020 7.361 0.659 RESID 697 (R): N 118.300 118.300 119.064 -0.764 RESID 697 (R): H 8.240 8.240 7.760 0.480 RESID 698 (Y): N 120.300 120.300 120.360 -0.060 RESID 698 (Y): H 7.930 7.930 7.922 0.008 RESID 699 (Y): N 120.100 120.100 120.016 0.084 RESID 699 (Y): H 8.290 8.290 7.957 0.333 RESID 700 (L): N 119.800 119.800 117.458 2.342 RESID 700 (L): H 8.100 8.100 7.765 0.335 RESID 701 (K): N 118.600 118.600 118.959 -0.359 RESID 701 (K): H 7.750 7.750 7.567 0.183 RESID 702 (H): N 115.700 115.700 117.536 -1.836 RESID 702 (H): H 7.810 7.810 8.144 -0.334 RESID 703 (H): N 117.800 117.800 118.022 -0.222 RESID 703 (H): H 8.150 8.150 7.254 0.896 RESID 704 (G): N 109.300 109.300 109.179 0.121 RESID 704 (G): H 8.270 8.270 8.434 -0.164 RESID 705 (K): N 119.800 119.800 117.939 1.861 RESID 705 (K): H 8.060 8.060 7.508 0.552 RESID 706 (L): N 123.000 123.000 123.494 -0.494 RESID 706 (L): H 8.250 8.250 8.645 -0.395 N HA C CA CB H RESID 643 (Q): 0.986 ----- ----- ----- ----- -0.226 RESID 644 (K): 5.820 ----- ----- ----- ----- -0.148 RESID 645 (T): -0.278 ----- ----- ----- ----- 0.361 RESID 646 (R): 1.470 ----- ----- ----- ----- -0.139 RESID 648 (R): 1.451 ----- ----- ----- ----- 0.113 RESID 649 (T): 0.651 ----- ----- ----- ----- 0.324 RESID 650 (K): -3.771 ----- ----- ----- ----- -0.502 RESID 651 (I): 3.133 ----- ----- ----- ----- 0.776 RESID 652 (S): 5.976 ----- ----- ----- ----- 0.622 RESID 653 (V): -4.327 ----- ----- ----- ----- 0.112 RESID 654 (E): 1.328 ----- ----- ----- ----- -0.049 RESID 655 (A): 1.069 ----- ----- ----- ----- 0.638 RESID 656 (L): -1.011 ----- ----- ----- ----- 0.935 RESID 657 (G): -1.163 ----- ----- ----- ----- -0.016 RESID 658 (I): 1.599 ----- ----- ----- ----- -0.223 RESID 659 (L): 2.500 ----- ----- ----- ----- 0.446 RESID 660 (Q): -1.370 ----- ----- ----- ----- 0.581 RESID 661 (S): 1.294 ----- ----- ----- ----- 0.372 RESID 662 (F): 0.375 ----- ----- ----- ----- 0.498 RESID 663 (I): 2.178 ----- ----- ----- ----- 0.563 RESID 664 (Q): -0.831 ----- ----- ----- ----- -0.190 RESID 665 (D): -1.290 ----- ----- ----- ----- -0.040 RESID 666 (V): 0.883 ----- ----- ----- ----- 0.998 RESID 667 (G): 5.148 ----- ----- ----- ----- 0.218 RESID 668 (L): -6.474 ----- ----- ----- ----- -0.037 RESID 669 (Y): -0.095 ----- ----- ----- ----- 0.843 RESID 671 (D): 1.117 ----- ----- ----- ----- 0.072 RESID 672 (E): -2.049 ----- ----- ----- ----- -0.288 RESID 673 (E): 1.096 ----- ----- ----- ----- -0.397 RESID 674 (A): 2.122 ----- ----- ----- ----- 0.177 RESID 675 (I): -0.291 ----- ----- ----- ----- 0.307 RESID 676 (Q): 0.563 ----- ----- ----- ----- 0.330 RESID 677 (T): 2.816 ----- ----- ----- ----- 0.771 RESID 678 (L): 0.355 ----- ----- ----- ----- 0.700 RESID 679 (S): -1.729 ----- ----- ----- ----- -0.287 RESID 680 (A): -0.905 ----- ----- ----- ----- 0.406 RESID 681 (Q): 0.034 ----- ----- ----- ----- 0.862 RESID 682 (L): -3.023 ----- ----- ----- ----- 0.184 RESID 683 (D): 2.973 ----- ----- ----- ----- -0.083 RESID 684 (L): -2.299 ----- ----- ----- ----- 0.332 RESID 686 (K): 2.036 ----- ----- ----- ----- 0.444 RESID 687 (Y): -2.183 ----- ----- ----- ----- 0.172 RESID 688 (T): 2.942 ----- ----- ----- ----- -0.502 RESID 689 (I): 0.918 ----- ----- ----- ----- 0.015 RESID 690 (I): -0.471 ----- ----- ----- ----- 0.900 RESID 691 (K): -0.506 ----- ----- ----- ----- -0.261 RESID 692 (F): -0.244 ----- ----- ----- ----- 0.013 RESID 693 (F): -0.183 ----- ----- ----- ----- -0.339 RESID 694 (Q): 2.919 ----- ----- ----- ----- 0.383 RESID 695 (N): 2.697 ----- ----- ----- ----- 0.847 RESID 696 (Q): 2.105 ----- ----- ----- ----- 0.659 RESID 697 (R): -0.764 ----- ----- ----- ----- 0.480 RESID 698 (Y): -0.060 ----- ----- ----- ----- 0.008 RESID 699 (Y): 0.084 ----- ----- ----- ----- 0.333 RESID 700 (L): 2.342 ----- ----- ----- ----- 0.335 RESID 701 (K): -0.359 ----- ----- ----- ----- 0.183 RESID 702 (H): -1.836 ----- ----- ----- ----- -0.334 RESID 703 (H): -0.222 ----- ----- ----- ----- 0.896 RESID 704 (G): 0.121 ----- ----- ----- ----- -0.164 RESID 705 (K): 1.861 ----- ----- ----- ----- 0.552 RESID 706 (L): -0.494 ----- ----- ----- ----- -0.395 DATA CS_STAT_INFO N RMS: 2.241 ppm Count: 62 Average Difference: -0.429 +/- 2.218 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.464 ppm Count: 62 Average Difference: -0.226 +/- 0.409 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 642 (R): N 121.900 121.900 120.528 1.372 RESID 642 (R): H 8.390 8.390 8.187 0.203 RESID 643 (Q): N 121.300 121.300 119.838 1.462 RESID 643 (Q): H 8.410 8.410 8.189 0.221 RESID 644 (K): N 122.900 122.900 118.103 4.797 RESID 644 (K): H 8.400 8.400 7.912 0.488 RESID 645 (T): N 115.800 115.800 115.230 0.570 RESID 645 (T): H 8.160 8.160 8.370 -0.210 RESID 646 (R): N 124.900 124.900 124.945 -0.045 RESID 646 (R): H 8.410 8.410 8.292 0.118 RESID 648 (R): N 122.200 122.200 119.320 2.880 RESID 648 (R): H 8.600 8.600 8.553 0.047 RESID 649 (T): N 114.700 114.700 112.643 2.057 RESID 649 (T): H 8.250 8.250 7.624 0.626 RESID 650 (K): N 124.300 124.300 120.722 3.578 RESID 650 (K): H 8.120 8.120 8.445 -0.325 RESID 651 (I): N 124.100 124.100 117.581 6.519 RESID 651 (I): H 8.300 8.300 8.274 0.026 RESID 652 (S): N 124.800 124.800 120.157 4.643 RESID 652 (S): H 8.730 8.730 8.181 0.549 RESID 653 (V): N 120.100 120.100 123.099 -2.999 RESID 653 (V): H 8.640 8.640 8.656 -0.016 RESID 654 (E): N 121.300 121.300 119.484 1.816 RESID 654 (E): H 8.710 8.710 8.130 0.580 RESID 655 (A): N 123.700 123.700 121.518 2.182 RESID 655 (A): H 7.980 7.980 8.072 -0.092 RESID 656 (L): N 118.900 118.900 119.812 -0.912 RESID 656 (L): H 8.560 8.560 7.713 0.847 RESID 657 (G): N 105.500 105.500 107.202 -1.702 RESID 657 (G): H 7.810 7.810 7.748 0.062 RESID 658 (I): N 124.200 124.200 122.378 1.822 RESID 658 (I): H 7.430 7.430 7.411 0.019 RESID 659 (L): N 122.600 122.600 120.321 2.279 RESID 659 (L): H 8.370 8.370 7.769 0.601 RESID 660 (Q): N 117.700 117.700 118.138 -0.438 RESID 660 (Q): H 8.850 8.850 8.235 0.615 RESID 661 (S): N 116.800 116.800 115.733 1.067 RESID 661 (S): H 8.070 8.070 7.670 0.400 RESID 662 (F): N 123.800 123.800 123.214 0.586 RESID 662 (F): H 8.140 8.140 7.734 0.406 RESID 663 (I): N 120.800 120.800 118.384 2.416 RESID 663 (I): H 8.410 8.410 7.558 0.852 RESID 664 (Q): N 117.500 117.500 117.976 -0.476 RESID 664 (Q): H 7.750 7.750 7.675 0.075 RESID 665 (D): N 117.600 117.600 119.765 -2.165 RESID 665 (D): H 8.150 8.150 8.158 -0.008 RESID 666 (V): N 120.300 120.300 117.794 2.506 RESID 666 (V): H 8.480 8.480 7.580 0.900 RESID 667 (G): N 109.700 109.700 105.596 4.104 RESID 667 (G): H 7.880 7.880 8.007 -0.127 RESID 668 (L): N 114.100 114.100 122.846 -8.746 RESID 668 (L): H 8.050 8.050 8.620 -0.570 RESID 669 (Y): N 117.500 117.500 118.619 -1.119 RESID 669 (Y): H 8.450 8.450 7.969 0.481 RESID 671 (D): N 121.400 121.400 122.892 -1.492 RESID 671 (D): H 8.320 8.320 8.365 -0.045 RESID 672 (E): N 118.100 118.100 120.651 -2.551 RESID 672 (E): H 8.460 8.460 8.716 -0.256 RESID 673 (E): N 119.900 119.900 119.762 0.138 RESID 673 (E): H 8.230 8.230 8.707 -0.477 RESID 674 (A): N 124.700 124.700 121.788 2.912 RESID 674 (A): H 8.350 8.350 8.416 -0.066 RESID 675 (I): N 118.100 118.100 117.993 0.107 RESID 675 (I): H 8.220 8.220 7.382 0.838 RESID 676 (Q): N 120.100 120.100 120.117 -0.017 RESID 676 (Q): H 8.170 8.170 7.783 0.387 RESID 677 (T): N 118.600 118.600 117.705 0.895 RESID 677 (T): H 8.530 8.530 8.546 -0.016 RESID 678 (L): N 122.800 122.800 121.019 1.781 RESID 678 (L): H 8.480 8.480 7.802 0.678 RESID 679 (S): N 113.500 113.500 113.825 -0.325 RESID 679 (S): H 8.320 8.320 8.062 0.258 RESID 680 (A): N 121.500 121.500 124.890 -3.390 RESID 680 (A): H 7.860 7.860 8.090 -0.230 RESID 681 (Q): N 118.100 118.100 117.948 0.152 RESID 681 (Q): H 8.450 8.450 8.211 0.239 RESID 682 (L): N 114.800 114.800 116.489 -1.689 RESID 682 (L): H 8.150 8.150 7.521 0.629 RESID 683 (D): N 119.600 119.600 115.646 3.954 RESID 683 (D): H 7.830 7.830 7.611 0.219 RESID 684 (L): N 117.100 117.100 118.833 -1.733 RESID 684 (L): H 7.660 7.660 7.508 0.152 RESID 686 (K): N 123.600 123.600 119.198 4.402 RESID 686 (K): H 8.960 8.960 8.556 0.404 RESID 687 (Y): N 114.200 114.200 117.343 -3.143 RESID 687 (Y): H 8.150 8.150 8.126 0.024 RESID 688 (T): N 118.500 118.500 115.459 3.041 RESID 688 (T): H 6.970 6.970 7.733 -0.763 RESID 689 (I): N 122.100 122.100 121.591 0.509 RESID 689 (I): H 7.280 7.280 7.527 -0.247 RESID 690 (I): N 120.400 120.400 120.783 -0.383 RESID 690 (I): H 8.630 8.630 7.969 0.661 RESID 691 (K): N 119.600 119.600 119.716 -0.116 RESID 691 (K): H 8.010 8.010 8.447 -0.437 RESID 692 (F): N 120.300 120.300 121.690 -1.390 RESID 692 (F): H 7.820 7.820 7.767 0.053 RESID 693 (F): N 118.200 118.200 117.040 1.160 RESID 693 (F): H 8.110 8.110 8.252 -0.142 RESID 694 (Q): N 119.300 119.300 119.348 -0.048 RESID 694 (Q): H 8.550 8.550 7.937 0.613 RESID 695 (N): N 118.900 118.900 118.861 0.039 RESID 695 (N): H 8.560 8.560 8.496 0.064 RESID 696 (Q): N 119.700 119.700 118.807 0.893 RESID 696 (Q): H 8.020 8.020 7.912 0.108 RESID 697 (R): N 118.300 118.300 119.341 -1.041 RESID 697 (R): H 8.240 8.240 7.669 0.571 RESID 698 (Y): N 120.300 120.300 120.993 -0.693 RESID 698 (Y): H 7.930 7.930 7.808 0.122 RESID 699 (Y): N 120.100 120.100 120.969 -0.869 RESID 699 (Y): H 8.290 8.290 8.842 -0.552 RESID 700 (L): N 119.800 119.800 117.026 2.774 RESID 700 (L): H 8.100 8.100 7.746 0.354 RESID 701 (K): N 118.600 118.600 116.949 1.651 RESID 701 (K): H 7.750 7.750 7.861 -0.111 RESID 702 (H): N 115.700 115.700 117.245 -1.545 RESID 702 (H): H 7.810 7.810 7.662 0.148 RESID 703 (H): N 117.800 117.800 116.442 1.358 RESID 703 (H): H 8.150 8.150 8.423 -0.273 RESID 704 (G): N 109.300 109.300 106.010 3.290 RESID 704 (G): H 8.270 8.270 8.495 -0.225 RESID 705 (K): N 119.800 119.800 121.992 -2.192 RESID 705 (K): H 8.060 8.060 8.287 -0.227 RESID 706 (L): N 123.000 123.000 121.143 1.857 RESID 706 (L): H 8.250 8.250 7.938 0.312 N HA C CA CB H RESID 643 (Q): 1.462 ----- ----- ----- ----- 0.221 RESID 644 (K): 4.797 ----- ----- ----- ----- 0.488 RESID 645 (T): 0.570 ----- ----- ----- ----- -0.210 RESID 646 (R): -0.045 ----- ----- ----- ----- 0.118 RESID 648 (R): 2.880 ----- ----- ----- ----- 0.047 RESID 649 (T): 2.057 ----- ----- ----- ----- 0.626 RESID 650 (K): 3.578 ----- ----- ----- ----- -0.325 RESID 651 (I): 6.519 ----- ----- ----- ----- 0.026 RESID 652 (S): 4.643 ----- ----- ----- ----- 0.549 RESID 653 (V): -2.999 ----- ----- ----- ----- -0.016 RESID 654 (E): 1.816 ----- ----- ----- ----- 0.580 RESID 655 (A): 2.182 ----- ----- ----- ----- -0.092 RESID 656 (L): -0.912 ----- ----- ----- ----- 0.847 RESID 657 (G): -1.702 ----- ----- ----- ----- 0.062 RESID 658 (I): 1.822 ----- ----- ----- ----- 0.019 RESID 659 (L): 2.279 ----- ----- ----- ----- 0.601 RESID 660 (Q): -0.438 ----- ----- ----- ----- 0.615 RESID 661 (S): 1.067 ----- ----- ----- ----- 0.400 RESID 662 (F): 0.586 ----- ----- ----- ----- 0.406 RESID 663 (I): 2.416 ----- ----- ----- ----- 0.852 RESID 664 (Q): -0.476 ----- ----- ----- ----- 0.075 RESID 665 (D): -2.165 ----- ----- ----- ----- -0.008 RESID 666 (V): 2.506 ----- ----- ----- ----- 0.900 RESID 667 (G): 4.104 ----- ----- ----- ----- -0.127 RESID 668 (L): -8.746 ----- ----- ----- ----- -0.570 RESID 669 (Y): -1.119 ----- ----- ----- ----- 0.481 RESID 671 (D): -1.492 ----- ----- ----- ----- -0.045 RESID 672 (E): -2.551 ----- ----- ----- ----- -0.256 RESID 673 (E): 0.138 ----- ----- ----- ----- -0.477 RESID 674 (A): 2.912 ----- ----- ----- ----- -0.066 RESID 675 (I): 0.107 ----- ----- ----- ----- 0.838 RESID 676 (Q): -0.017 ----- ----- ----- ----- 0.387 RESID 677 (T): 0.895 ----- ----- ----- ----- -0.016 RESID 678 (L): 1.781 ----- ----- ----- ----- 0.678 RESID 679 (S): -0.325 ----- ----- ----- ----- 0.258 RESID 680 (A): -3.390 ----- ----- ----- ----- -0.230 RESID 681 (Q): 0.152 ----- ----- ----- ----- 0.239 RESID 682 (L): -1.689 ----- ----- ----- ----- 0.629 RESID 683 (D): 3.954 ----- ----- ----- ----- 0.219 RESID 684 (L): -1.733 ----- ----- ----- ----- 0.152 RESID 686 (K): 4.402 ----- ----- ----- ----- 0.404 RESID 687 (Y): -3.143 ----- ----- ----- ----- 0.024 RESID 688 (T): 3.041 ----- ----- ----- ----- -0.763 RESID 689 (I): 0.509 ----- ----- ----- ----- -0.247 RESID 690 (I): -0.383 ----- ----- ----- ----- 0.661 RESID 691 (K): -0.116 ----- ----- ----- ----- -0.437 RESID 692 (F): -1.390 ----- ----- ----- ----- 0.053 RESID 693 (F): 1.160 ----- ----- ----- ----- -0.142 RESID 694 (Q): -0.048 ----- ----- ----- ----- 0.613 RESID 695 (N): 0.039 ----- ----- ----- ----- 0.064 RESID 696 (Q): 0.893 ----- ----- ----- ----- 0.108 RESID 697 (R): -1.041 ----- ----- ----- ----- 0.571 RESID 698 (Y): -0.693 ----- ----- ----- ----- 0.122 RESID 699 (Y): -0.869 ----- ----- ----- ----- -0.552 RESID 700 (L): 2.774 ----- ----- ----- ----- 0.354 RESID 701 (K): 1.651 ----- ----- ----- ----- -0.111 RESID 702 (H): -1.545 ----- ----- ----- ----- 0.148 RESID 703 (H): 1.358 ----- ----- ----- ----- -0.273 RESID 704 (G): 3.290 ----- ----- ----- ----- -0.225 RESID 705 (K): -2.192 ----- ----- ----- ----- -0.227 RESID 706 (L): 1.857 ----- ----- ----- ----- 0.312 DATA CS_STAT_INFO N RMS: 2.517 ppm Count: 62 Average Difference: -0.586 +/- 2.467 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.414 ppm Count: 62 Average Difference: -0.154 +/- 0.387 ppm