For BMRB entry 25722: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 628 (G): N 113.006 113.006 107.555 5.451 RESID 628 (G): H 8.727 8.727 8.135 0.592 RESID 629 (I): N 122.730 122.730 117.000 5.730 RESID 629 (I): HA 4.248 4.248 3.641 0.607 RESID 629 (I): H 8.560 8.560 7.875 0.685 RESID 630 (R): N 119.880 119.880 123.873 -3.993 RESID 630 (R): H 8.029 8.029 8.087 -0.058 RESID 631 (K): N 119.040 119.040 123.510 -4.470 RESID 631 (K): H 8.664 8.664 8.397 0.267 RESID 632 (T): N 109.950 109.950 115.268 -5.318 RESID 632 (T): H 8.376 8.376 8.617 -0.241 RESID 633 (R): N 120.950 120.950 120.251 0.699 RESID 633 (R): HA 3.680 3.680 3.978 -0.298 RESID 633 (R): H 8.017 8.017 8.611 -0.594 RESID 634 (E): N 118.201 118.201 117.515 0.686 RESID 634 (E): HA 4.080 4.080 4.100 -0.020 RESID 634 (E): H 7.260 7.260 7.852 -0.592 RESID 635 (T): N 115.274 115.274 114.845 0.429 RESID 635 (T): H 8.137 8.137 8.245 -0.108 RESID 636 (E): N 115.301 115.301 120.488 -5.187 RESID 636 (E): HA 4.108 4.108 3.733 0.375 RESID 636 (E): H 8.274 8.274 8.172 0.102 RESID 637 (R): N 120.174 120.174 119.391 0.783 RESID 637 (R): HA 3.759 3.759 3.911 -0.152 RESID 637 (R): H 7.810 7.810 7.975 -0.165 RESID 638 (L): N 120.658 120.658 119.281 1.377 RESID 638 (L): HA 3.450 3.450 4.115 -0.665 RESID 638 (L): H 8.170 8.170 7.590 0.580 RESID 639 (R): N 116.325 116.325 117.432 -1.107 RESID 639 (R): HA 3.924 3.924 3.805 0.119 RESID 639 (R): H 7.510 7.510 7.192 0.318 RESID 640 (R): N 117.904 117.904 117.255 0.649 RESID 640 (R): HA 4.015 4.015 4.084 -0.069 RESID 640 (R): H 7.925 7.925 8.091 -0.166 RESID 641 (Q): N 118.203 118.203 113.327 4.876 RESID 641 (Q): H 8.682 8.682 8.202 0.480 RESID 643 (L): N 119.140 119.140 119.222 -0.082 RESID 643 (L): H 7.139 7.139 7.994 -0.855 RESID 644 (E): N 120.140 120.140 121.342 -1.202 RESID 644 (E): H 8.849 8.849 8.619 0.230 RESID 645 (V): N 119.330 119.330 122.053 -2.723 RESID 645 (V): HA 3.994 3.994 3.812 0.182 RESID 645 (V): H 7.986 7.986 7.833 0.153 RESID 646 (F): N 115.458 115.458 119.190 -3.732 RESID 646 (F): HA 4.401 4.401 4.447 -0.046 RESID 646 (F): H 8.027 8.027 8.118 -0.091 RESID 647 (W): N 120.228 120.228 120.824 -0.596 RESID 647 (W): HA 4.580 4.580 4.544 0.036 RESID 647 (W): H 7.070 7.070 8.624 -1.554 RESID 648 (G): N 108.000 108.000 103.818 4.182 RESID 648 (G): H 8.245 8.245 8.373 -0.128 RESID 649 (Q): N 119.516 119.516 120.884 -1.368 RESID 649 (Q): H 7.682 7.682 7.568 0.114 RESID 650 (D): N 114.599 114.599 124.676 -10.077 RESID 650 (D): H 7.880 7.880 8.863 -0.983 RESID 651 (H): N 126.820 126.820 117.523 9.297 RESID 651 (H): H 8.968 8.968 8.380 0.588 RESID 652 (K): N 119.747 119.747 119.814 -0.067 RESID 652 (K): HA 4.025 4.025 4.091 -0.066 RESID 653 (V): N 120.591 120.591 119.973 0.618 RESID 653 (V): HA 3.810 3.810 4.193 -0.383 RESID 653 (V): H 8.290 8.290 8.231 0.059 RESID 654 (D): N 119.962 119.962 118.757 1.205 RESID 654 (D): HA 3.994 3.994 3.881 0.113 RESID 654 (D): H 7.886 7.886 8.291 -0.405 RESID 655 (F): N 123.205 123.205 119.944 3.261 RESID 655 (F): HA 4.460 4.460 4.075 0.385 RESID 655 (F): H 8.357 8.357 7.293 1.064 RESID 656 (I): N 122.329 122.329 116.930 5.399 RESID 656 (I): HA 4.130 4.130 3.712 0.418 RESID 656 (I): H 7.150 7.150 8.459 -1.309 RESID 657 (L): N 123.105 123.105 119.921 3.184 RESID 657 (L): HA 4.402 4.402 4.115 0.287 RESID 657 (L): H 9.010 9.010 7.379 1.631 RESID 658 (Q): N 114.550 114.550 116.723 -2.173 RESID 658 (Q): H 6.964 6.964 7.757 -0.793 RESID 659 (R): N 116.034 116.034 118.740 -2.706 RESID 659 (R): H 7.479 7.479 7.347 0.132 RESID 660 (E): N 117.630 117.630 119.506 -1.876 RESID 660 (E): H 8.835 8.835 8.641 0.194 RESID 662 (Y): N 119.800 119.800 120.411 -0.611 RESID 662 (Y): H 8.221 8.221 8.238 -0.017 RESID 663 (C): N 118.319 118.319 118.323 -0.004 RESID 663 (C): HA 4.330 4.330 3.947 0.383 RESID 663 (C): H 8.233 8.233 7.586 0.647 RESID 664 (R): N 114.391 114.391 118.695 -4.304 RESID 664 (R): HA 4.086 4.086 4.469 -0.383 RESID 664 (R): H 7.268 7.268 7.946 -0.678 RESID 665 (D): N 122.897 122.897 118.736 4.161 RESID 665 (D): HA 4.590 4.590 4.339 0.251 RESID 665 (D): H 8.620 8.620 7.634 0.986 RESID 666 (I): N 116.620 116.620 118.534 -1.914 RESID 666 (I): HA 3.810 3.810 3.726 0.084 RESID 666 (I): H 6.976 6.976 7.157 -0.181 RESID 667 (N): N 124.762 124.762 119.425 5.337 RESID 667 (N): HA 4.320 4.320 4.435 -0.115 RESID 667 (N): H 7.397 7.397 7.682 -0.285 RESID 668 (Q): N 114.391 114.391 119.437 -5.046 RESID 668 (Q): HA 4.933 4.933 3.806 1.127 RESID 668 (Q): H 7.267 7.267 7.334 -0.067 RESID 669 (L): N 121.387 121.387 121.107 0.280 RESID 669 (L): HA 3.360 3.360 3.879 -0.519 RESID 669 (L): H 8.309 8.309 7.544 0.765 RESID 670 (S): N 112.305 112.305 112.474 -0.169 RESID 670 (S): HA 4.304 4.304 4.245 0.059 RESID 670 (S): H 7.448 7.448 8.515 -1.067 RESID 671 (E): N 120.749 120.749 121.185 -0.436 RESID 671 (E): HA 4.011 4.011 4.318 -0.307 RESID 671 (E): H 7.831 7.831 8.840 -1.009 RESID 672 (A): N 119.688 119.688 123.172 -3.484 RESID 672 (A): HA 4.084 4.084 4.413 -0.329 RESID 672 (A): H 7.728 7.728 8.255 -0.527 RESID 673 (L): N 119.258 119.258 119.533 -0.275 RESID 673 (L): HA 3.370 3.370 4.181 -0.811 RESID 673 (L): H 8.166 8.166 8.580 -0.414 RESID 674 (L): N 121.499 121.499 119.618 1.881 RESID 674 (L): HA 3.826 3.826 4.220 -0.394 RESID 674 (L): H 7.780 7.780 7.580 0.200 RESID 675 (S): N 109.742 109.742 115.457 -5.715 RESID 675 (S): HA 4.694 4.694 4.324 0.370 RESID 675 (S): H 8.277 8.277 8.544 -0.267 RESID 676 (L): N 121.811 121.811 122.223 -0.412 RESID 676 (L): HA 4.045 4.045 4.191 -0.146 RESID 676 (L): H 7.780 7.780 7.862 -0.081 RESID 677 (N): N 122.526 122.526 117.038 5.488 RESID 677 (N): HA 4.805 4.805 4.548 0.257 RESID 677 (N): H 7.710 7.710 7.739 -0.029 N HA C CA CB H RESID 629 (I): 5.730 0.607 ----- ----- ----- 0.685 RESID 630 (R): -3.993 ----- ----- ----- ----- -0.058 RESID 631 (K): -4.470 ----- ----- ----- ----- 0.267 RESID 632 (T): -5.318 ----- ----- ----- ----- -0.241 RESID 633 (R): 0.699 -0.298 ----- ----- ----- -0.594 RESID 634 (E): 0.686 -0.020 ----- ----- ----- -0.592 RESID 635 (T): 0.429 ----- ----- ----- ----- -0.108 RESID 636 (E): -5.187 0.375 ----- ----- ----- 0.102 RESID 637 (R): 0.783 -0.152 ----- ----- ----- -0.165 RESID 638 (L): 1.377 -0.665 ----- ----- ----- 0.580 RESID 639 (R): -1.107 0.119 ----- ----- ----- 0.318 RESID 640 (R): 0.649 -0.069 ----- ----- ----- -0.166 RESID 641 (Q): 4.876 ----- ----- ----- ----- 0.480 RESID 643 (L): -0.082 ----- ----- ----- ----- -0.855 RESID 644 (E): -1.202 ----- ----- ----- ----- 0.230 RESID 645 (V): -2.723 0.182 ----- ----- ----- 0.153 RESID 646 (F): -3.732 -0.046 ----- ----- ----- -0.091 RESID 647 (W): -0.596 0.036 ----- ----- ----- -1.554 RESID 648 (G): 4.182 ----- ----- ----- ----- -0.128 RESID 649 (Q): -1.368 ----- ----- ----- ----- 0.114 RESID 650 (D): -10.077 ----- ----- ----- ----- -0.983 RESID 651 (H): 9.297 ----- ----- ----- ----- 0.588 RESID 652 (K): -0.067 -0.066 ----- ----- ----- ----- RESID 653 (V): 0.618 -0.383 ----- ----- ----- 0.059 RESID 654 (D): 1.205 0.113 ----- ----- ----- -0.405 RESID 655 (F): 3.261 0.385 ----- ----- ----- 1.064 RESID 656 (I): 5.399 0.418 ----- ----- ----- -1.309 RESID 657 (L): 3.184 0.287 ----- ----- ----- 1.631 RESID 658 (Q): -2.173 ----- ----- ----- ----- -0.793 RESID 659 (R): -2.706 ----- ----- ----- ----- 0.132 RESID 660 (E): -1.876 ----- ----- ----- ----- 0.194 RESID 662 (Y): -0.611 ----- ----- ----- ----- -0.017 RESID 663 (C): -0.004 0.383 ----- ----- ----- 0.647 RESID 664 (R): -4.304 -0.383 ----- ----- ----- -0.678 RESID 665 (D): 4.161 0.251 ----- ----- ----- 0.986 RESID 666 (I): -1.914 0.084 ----- ----- ----- -0.181 RESID 667 (N): 5.337 -0.115 ----- ----- ----- -0.285 RESID 668 (Q): -5.046 1.127 ----- ----- ----- -0.067 RESID 669 (L): 0.280 -0.519 ----- ----- ----- 0.765 RESID 670 (S): -0.169 0.059 ----- ----- ----- -1.067 RESID 671 (E): -0.436 -0.307 ----- ----- ----- -1.009 RESID 672 (A): -3.484 -0.329 ----- ----- ----- -0.527 RESID 673 (L): -0.275 -0.811 ----- ----- ----- -0.414 RESID 674 (L): 1.881 -0.394 ----- ----- ----- 0.200 RESID 675 (S): -5.715 0.370 ----- ----- ----- -0.267 RESID 676 (L): -0.412 -0.146 ----- ----- ----- -0.081 RESID 677 (N): 5.488 0.257 ----- ----- ----- -0.029 DATA CS_STAT_INFO N RMS: 3.689 ppm Count: 48 Average Difference: 0.085 +/- 3.727 ppm DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 34 Average Difference: -0.018 +/- 0.384 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: 0.629 ppm Count: 47 Average Difference: 0.061 +/- 0.633 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 628 (G): N 113.006 113.006 109.645 3.361 RESID 628 (G): H 8.727 8.727 8.200 0.527 RESID 629 (I): N 122.730 122.730 120.462 2.268 RESID 629 (I): HA 4.248 4.248 4.256 -0.008 RESID 629 (I): H 8.560 8.560 8.213 0.347 RESID 630 (R): N 119.880 119.880 120.155 -0.275 RESID 630 (R): H 8.029 8.029 8.091 -0.062 RESID 631 (K): N 119.040 119.040 119.217 -0.177 RESID 631 (K): H 8.664 8.664 8.511 0.153 RESID 632 (T): N 109.950 109.950 114.268 -4.318 RESID 632 (T): H 8.376 8.376 8.137 0.239 RESID 633 (R): N 120.950 120.950 120.866 0.084 RESID 633 (R): HA 3.680 3.680 4.005 -0.325 RESID 633 (R): H 8.017 8.017 8.511 -0.494 RESID 634 (E): N 118.201 118.201 116.269 1.932 RESID 634 (E): HA 4.080 4.080 4.268 -0.188 RESID 634 (E): H 7.260 7.260 8.200 -0.940 RESID 635 (T): N 115.274 115.274 115.262 0.012 RESID 635 (T): H 8.137 8.137 7.674 0.463 RESID 636 (E): N 115.301 115.301 120.164 -4.863 RESID 636 (E): HA 4.108 4.108 4.128 -0.020 RESID 636 (E): H 8.274 8.274 8.204 0.070 RESID 637 (R): N 120.174 120.174 119.844 0.330 RESID 637 (R): HA 3.759 3.759 4.132 -0.373 RESID 637 (R): H 7.810 7.810 7.760 0.050 RESID 638 (L): N 120.658 120.658 118.949 1.709 RESID 638 (L): HA 3.450 3.450 4.259 -0.809 RESID 638 (L): H 8.170 8.170 7.561 0.609 RESID 639 (R): N 116.325 116.325 117.059 -0.734 RESID 639 (R): HA 3.924 3.924 4.078 -0.154 RESID 639 (R): H 7.510 7.510 7.680 -0.170 RESID 640 (R): N 117.904 117.904 118.006 -0.102 RESID 640 (R): HA 4.015 4.015 4.172 -0.157 RESID 640 (R): H 7.925 7.925 8.292 -0.367 RESID 641 (Q): N 118.203 118.203 113.889 4.314 RESID 641 (Q): H 8.682 8.682 7.905 0.777 RESID 643 (L): N 119.140 119.140 120.187 -1.047 RESID 643 (L): H 7.139 7.139 8.048 -0.909 RESID 644 (E): N 120.140 120.140 123.504 -3.364 RESID 644 (E): H 8.849 8.849 8.627 0.222 RESID 645 (V): N 119.330 119.330 123.167 -3.837 RESID 645 (V): HA 3.994 3.994 3.728 0.266 RESID 645 (V): H 7.986 7.986 7.887 0.099 RESID 646 (F): N 115.458 115.458 119.262 -3.804 RESID 646 (F): HA 4.401 4.401 4.232 0.169 RESID 646 (F): H 8.027 8.027 7.776 0.251 RESID 647 (W): N 120.228 120.228 121.158 -0.930 RESID 647 (W): HA 4.580 4.580 4.694 -0.114 RESID 647 (W): H 7.070 7.070 8.474 -1.404 RESID 648 (G): N 108.000 108.000 104.333 3.667 RESID 648 (G): H 8.245 8.245 8.147 0.098 RESID 649 (Q): N 119.516 119.516 121.029 -1.513 RESID 649 (Q): H 7.682 7.682 7.170 0.512 RESID 650 (D): N 114.599 114.599 125.092 -10.493 RESID 650 (D): H 7.880 7.880 8.749 -0.869 RESID 651 (H): N 126.820 126.820 118.328 8.492 RESID 651 (H): H 8.968 8.968 8.406 0.562 RESID 652 (K): N 119.747 119.747 117.867 1.880 RESID 652 (K): HA 4.025 4.025 4.119 -0.094 RESID 653 (V): N 120.591 120.591 116.531 4.060 RESID 653 (V): HA 3.810 3.810 3.661 0.149 RESID 653 (V): H 8.290 8.290 7.780 0.510 RESID 654 (D): N 119.962 119.962 119.038 0.924 RESID 654 (D): HA 3.994 3.994 4.771 -0.777 RESID 654 (D): H 7.886 7.886 8.332 -0.446 RESID 655 (F): N 123.205 123.205 119.649 3.556 RESID 655 (F): HA 4.460 4.460 4.254 0.206 RESID 655 (F): H 8.357 8.357 7.441 0.916 RESID 656 (I): N 122.329 122.329 117.932 4.397 RESID 656 (I): HA 4.130 4.130 3.901 0.229 RESID 656 (I): H 7.150 7.150 8.486 -1.335 RESID 657 (L): N 123.105 123.105 119.435 3.670 RESID 657 (L): HA 4.402 4.402 4.219 0.183 RESID 657 (L): H 9.010 9.010 7.656 1.354 RESID 658 (Q): N 114.550 114.550 117.754 -3.204 RESID 658 (Q): H 6.964 6.964 8.079 -1.115 RESID 659 (R): N 116.034 116.034 118.666 -2.632 RESID 659 (R): H 7.479 7.479 8.269 -0.790 RESID 660 (E): N 117.630 117.630 117.126 0.504 RESID 660 (E): H 8.835 8.835 8.575 0.260 RESID 662 (Y): N 119.800 119.800 118.514 1.286 RESID 662 (Y): H 8.221 8.221 8.480 -0.259 RESID 663 (C): N 118.319 118.319 117.028 1.291 RESID 663 (C): HA 4.330 4.330 3.929 0.401 RESID 663 (C): H 8.233 8.233 8.323 -0.090 RESID 664 (R): N 114.391 114.391 120.291 -5.900 RESID 664 (R): HA 4.086 4.086 4.014 0.072 RESID 664 (R): H 7.268 7.268 8.005 -0.737 RESID 665 (D): N 122.897 122.897 119.334 3.563 RESID 665 (D): HA 4.590 4.590 4.392 0.198 RESID 665 (D): H 8.620 8.620 7.627 0.993 RESID 666 (I): N 116.620 116.620 118.467 -1.847 RESID 666 (I): HA 3.810 3.810 3.718 0.092 RESID 666 (I): H 6.976 6.976 7.457 -0.481 RESID 667 (N): N 124.762 124.762 119.210 5.552 RESID 667 (N): HA 4.320 4.320 4.328 -0.008 RESID 667 (N): H 7.397 7.397 7.701 -0.304 RESID 668 (Q): N 114.391 114.391 119.388 -4.997 RESID 668 (Q): HA 4.933 4.933 3.799 1.134 RESID 668 (Q): H 7.267 7.267 7.621 -0.354 RESID 669 (L): N 121.387 121.387 120.751 0.636 RESID 669 (L): HA 3.360 3.360 3.855 -0.495 RESID 669 (L): H 8.309 8.309 7.554 0.755 RESID 670 (S): N 112.305 112.305 112.220 0.085 RESID 670 (S): HA 4.304 4.304 4.063 0.241 RESID 670 (S): H 7.448 7.448 8.493 -1.045 RESID 671 (E): N 120.749 120.749 120.702 0.047 RESID 671 (E): HA 4.011 4.011 3.995 0.016 RESID 671 (E): H 7.831 7.831 7.292 0.539 RESID 672 (A): N 119.688 119.688 121.811 -2.123 RESID 672 (A): HA 4.084 4.084 3.546 0.538 RESID 672 (A): H 7.728 7.728 6.550 1.178 RESID 673 (L): N 119.258 119.258 119.072 0.186 RESID 673 (L): HA 3.370 3.370 4.060 -0.690 RESID 673 (L): H 8.166 8.166 8.196 -0.030 RESID 674 (L): N 121.499 121.499 119.116 2.383 RESID 674 (L): HA 3.826 3.826 3.983 -0.157 RESID 674 (L): H 7.780 7.780 7.445 0.335 RESID 675 (S): N 109.742 109.742 114.773 -5.031 RESID 675 (S): HA 4.694 4.694 4.257 0.437 RESID 675 (S): H 8.277 8.277 8.408 -0.131 RESID 676 (L): N 121.811 121.811 121.289 0.522 RESID 676 (L): HA 4.045 4.045 4.163 -0.118 RESID 676 (L): H 7.780 7.780 7.668 0.112 RESID 677 (N): N 122.526 122.526 116.851 5.675 RESID 677 (N): HA 4.805 4.805 4.607 0.198 RESID 677 (N): H 7.710 7.710 7.657 0.053 N HA C CA CB H RESID 629 (I): 2.268 -0.008 ----- ----- ----- 0.347 RESID 630 (R): -0.275 ----- ----- ----- ----- -0.062 RESID 631 (K): -0.177 ----- ----- ----- ----- 0.153 RESID 632 (T): -4.318 ----- ----- ----- ----- 0.239 RESID 633 (R): 0.084 -0.325 ----- ----- ----- -0.494 RESID 634 (E): 1.932 -0.188 ----- ----- ----- -0.940 RESID 635 (T): 0.012 ----- ----- ----- ----- 0.463 RESID 636 (E): -4.863 -0.020 ----- ----- ----- 0.070 RESID 637 (R): 0.330 -0.373 ----- ----- ----- 0.050 RESID 638 (L): 1.709 -0.809 ----- ----- ----- 0.609 RESID 639 (R): -0.734 -0.154 ----- ----- ----- -0.170 RESID 640 (R): -0.102 -0.157 ----- ----- ----- -0.367 RESID 641 (Q): 4.314 ----- ----- ----- ----- 0.777 RESID 643 (L): -1.047 ----- ----- ----- ----- -0.909 RESID 644 (E): -3.364 ----- ----- ----- ----- 0.222 RESID 645 (V): -3.837 0.266 ----- ----- ----- 0.099 RESID 646 (F): -3.804 0.169 ----- ----- ----- 0.251 RESID 647 (W): -0.930 -0.114 ----- ----- ----- -1.404 RESID 648 (G): 3.667 ----- ----- ----- ----- 0.098 RESID 649 (Q): -1.513 ----- ----- ----- ----- 0.512 RESID 650 (D): -10.493 ----- ----- ----- ----- -0.869 RESID 651 (H): 8.492 ----- ----- ----- ----- 0.562 RESID 652 (K): 1.880 -0.094 ----- ----- ----- ----- RESID 653 (V): 4.060 0.149 ----- ----- ----- 0.510 RESID 654 (D): 0.924 -0.777 ----- ----- ----- -0.446 RESID 655 (F): 3.556 0.206 ----- ----- ----- 0.916 RESID 656 (I): 4.397 0.229 ----- ----- ----- -1.335 RESID 657 (L): 3.670 0.183 ----- ----- ----- 1.354 RESID 658 (Q): -3.204 ----- ----- ----- ----- -1.115 RESID 659 (R): -2.632 ----- ----- ----- ----- -0.790 RESID 660 (E): 0.504 ----- ----- ----- ----- 0.260 RESID 662 (Y): 1.286 ----- ----- ----- ----- -0.259 RESID 663 (C): 1.291 0.401 ----- ----- ----- -0.090 RESID 664 (R): -5.900 0.072 ----- ----- ----- -0.737 RESID 665 (D): 3.563 0.198 ----- ----- ----- 0.993 RESID 666 (I): -1.847 0.092 ----- ----- ----- -0.481 RESID 667 (N): 5.552 -0.008 ----- ----- ----- -0.304 RESID 668 (Q): -4.997 1.134 ----- ----- ----- -0.354 RESID 669 (L): 0.636 -0.495 ----- ----- ----- 0.755 RESID 670 (S): 0.085 0.241 ----- ----- ----- -1.045 RESID 671 (E): 0.047 0.016 ----- ----- ----- 0.539 RESID 672 (A): -2.123 0.538 ----- ----- ----- 1.178 RESID 673 (L): 0.186 -0.690 ----- ----- ----- -0.030 RESID 674 (L): 2.383 -0.157 ----- ----- ----- 0.335 RESID 675 (S): -5.031 0.437 ----- ----- ----- -0.131 RESID 676 (L): 0.522 -0.118 ----- ----- ----- 0.112 RESID 677 (N): 5.675 0.198 ----- ----- ----- 0.053 DATA CS_STAT_INFO N RMS: 3.498 ppm Count: 48 Average Difference: -0.108 +/- 3.534 ppm DATA CS_STAT_INFO HA RMS: 0.403 ppm Count: 34 Average Difference: -0.038 +/- 0.407 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: 0.646 ppm Count: 47 Average Difference: 0.007 +/- 0.653 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 628 (G): N 113.006 113.006 108.103 4.903 RESID 628 (G): H 8.727 8.727 8.275 0.452 RESID 629 (I): N 122.730 122.730 116.425 6.305 RESID 629 (I): HA 4.248 4.248 4.548 -0.300 RESID 629 (I): H 8.560 8.560 8.106 0.454 RESID 630 (R): N 119.880 119.880 119.846 0.034 RESID 630 (R): H 8.029 8.029 7.959 0.070 RESID 631 (K): N 119.040 119.040 116.142 2.898 RESID 631 (K): H 8.664 8.664 8.296 0.368 RESID 632 (T): N 109.950 109.950 113.163 -3.213 RESID 632 (T): H 8.376 8.376 8.220 0.156 RESID 633 (R): N 120.950 120.950 118.942 2.008 RESID 633 (R): HA 3.680 3.680 3.982 -0.302 RESID 633 (R): H 8.017 8.017 8.450 -0.433 RESID 634 (E): N 118.201 118.201 116.839 1.362 RESID 634 (E): HA 4.080 4.080 4.215 -0.135 RESID 634 (E): H 7.260 7.260 8.187 -0.927 RESID 635 (T): N 115.274 115.274 115.537 -0.263 RESID 635 (T): H 8.137 8.137 7.554 0.583 RESID 636 (E): N 115.301 115.301 120.377 -5.076 RESID 636 (E): HA 4.108 4.108 3.864 0.244 RESID 636 (E): H 8.274 8.274 7.954 0.320 RESID 637 (R): N 120.174 120.174 120.459 -0.285 RESID 637 (R): HA 3.759 3.759 4.234 -0.475 RESID 637 (R): H 7.810 7.810 7.542 0.268 RESID 638 (L): N 120.658 120.658 121.851 -1.193 RESID 638 (L): HA 3.450 3.450 4.523 -1.073 RESID 638 (L): H 8.170 8.170 7.783 0.387 RESID 639 (R): N 116.325 116.325 117.358 -1.033 RESID 639 (R): HA 3.924 3.924 4.105 -0.181 RESID 639 (R): H 7.510 7.510 7.788 -0.278 RESID 640 (R): N 117.904 117.904 118.008 -0.104 RESID 640 (R): HA 4.015 4.015 4.098 -0.083 RESID 640 (R): H 7.925 7.925 7.582 0.343 RESID 641 (Q): N 118.203 118.203 117.657 0.546 RESID 641 (Q): H 8.682 8.682 7.730 0.952 RESID 643 (L): N 119.140 119.140 120.389 -1.249 RESID 643 (L): H 7.139 7.139 7.675 -0.536 RESID 644 (E): N 120.140 120.140 125.783 -5.643 RESID 644 (E): H 8.849 8.849 8.553 0.296 RESID 645 (V): N 119.330 119.330 124.942 -5.612 RESID 645 (V): HA 3.994 3.994 3.766 0.228 RESID 645 (V): H 7.986 7.986 8.256 -0.270 RESID 646 (F): N 115.458 115.458 118.708 -3.250 RESID 646 (F): HA 4.401 4.401 4.388 0.013 RESID 646 (F): H 8.027 8.027 7.909 0.118 RESID 647 (W): N 120.228 120.228 120.339 -0.111 RESID 647 (W): HA 4.580 4.580 4.713 -0.133 RESID 647 (W): H 7.070 7.070 7.898 -0.828 RESID 648 (G): N 108.000 108.000 102.480 5.520 RESID 648 (G): H 8.245 8.245 8.214 0.031 RESID 649 (Q): N 119.516 119.516 119.389 0.127 RESID 649 (Q): H 7.682 7.682 7.826 -0.144 RESID 650 (D): N 114.599 114.599 114.599 0.000 RESID 650 (D): H 7.880 7.880 8.028 -0.148 RESID 651 (H): N 126.820 126.820 119.806 7.014 RESID 651 (H): H 8.968 8.968 8.474 0.494 RESID 652 (K): N 119.747 119.747 118.836 0.911 RESID 652 (K): HA 4.025 4.025 4.031 -0.006 RESID 653 (V): N 120.591 120.591 115.353 5.238 RESID 653 (V): HA 3.810 3.810 3.913 -0.103 RESID 653 (V): H 8.290 8.290 7.882 0.408 RESID 654 (D): N 119.962 119.962 120.104 -0.142 RESID 654 (D): HA 3.994 3.994 2.384 1.610 RESID 654 (D): H 7.886 7.886 7.939 -0.053 RESID 655 (F): N 123.205 123.205 119.167 4.038 RESID 655 (F): HA 4.460 4.460 4.041 0.419 RESID 655 (F): H 8.357 8.357 7.190 1.167 RESID 656 (I): N 122.329 122.329 118.285 4.044 RESID 656 (I): HA 4.130 4.130 3.744 0.386 RESID 656 (I): H 7.150 7.150 8.001 -0.851 RESID 657 (L): N 123.105 123.105 120.085 3.020 RESID 657 (L): HA 4.402 4.402 4.130 0.272 RESID 657 (L): H 9.010 9.010 7.761 1.249 RESID 658 (Q): N 114.550 114.550 116.641 -2.091 RESID 658 (Q): H 6.964 6.964 7.621 -0.657 RESID 659 (R): N 116.034 116.034 118.656 -2.622 RESID 659 (R): H 7.479 7.479 7.305 0.174 RESID 660 (E): N 117.630 117.630 118.716 -1.086 RESID 660 (E): H 8.835 8.835 8.572 0.263 RESID 662 (Y): N 119.800 119.800 120.551 -0.751 RESID 662 (Y): H 8.221 8.221 8.638 -0.417 RESID 663 (C): N 118.319 118.319 117.126 1.193 RESID 663 (C): HA 4.330 4.330 3.990 0.340 RESID 663 (C): H 8.233 8.233 8.480 -0.247 RESID 664 (R): N 114.391 114.391 119.117 -4.726 RESID 664 (R): HA 4.086 4.086 4.088 -0.002 RESID 664 (R): H 7.268 7.268 8.165 -0.897 RESID 665 (D): N 122.897 122.897 119.587 3.310 RESID 665 (D): HA 4.590 4.590 4.334 0.256 RESID 665 (D): H 8.620 8.620 7.751 0.869 RESID 666 (I): N 116.620 116.620 119.190 -2.570 RESID 666 (I): HA 3.810 3.810 3.806 0.004 RESID 666 (I): H 6.976 6.976 7.356 -0.380 RESID 667 (N): N 124.762 124.762 119.193 5.569 RESID 667 (N): HA 4.320 4.320 4.390 -0.070 RESID 667 (N): H 7.397 7.397 7.677 -0.280 RESID 668 (Q): N 114.391 114.391 120.201 -5.810 RESID 668 (Q): HA 4.933 4.933 4.781 0.152 RESID 668 (Q): H 7.267 7.267 7.804 -0.537 RESID 669 (L): N 121.387 121.387 120.921 0.466 RESID 669 (L): HA 3.360 3.360 3.885 -0.525 RESID 669 (L): H 8.309 8.309 7.624 0.685 RESID 670 (S): N 112.305 112.305 112.676 -0.371 RESID 670 (S): HA 4.304 4.304 4.235 0.069 RESID 670 (S): H 7.448 7.448 8.650 -1.202 RESID 671 (E): N 120.749 120.749 121.561 -0.812 RESID 671 (E): HA 4.011 4.011 3.898 0.113 RESID 671 (E): H 7.831 7.831 8.610 -0.779 RESID 672 (A): N 119.688 119.688 122.627 -2.939 RESID 672 (A): HA 4.084 4.084 4.116 -0.032 RESID 672 (A): H 7.728 7.728 7.789 -0.061 RESID 673 (L): N 119.258 119.258 119.231 0.027 RESID 673 (L): HA 3.370 3.370 4.120 -0.750 RESID 673 (L): H 8.166 8.166 8.427 -0.261 RESID 674 (L): N 121.499 121.499 119.125 2.374 RESID 674 (L): HA 3.826 3.826 4.157 -0.331 RESID 674 (L): H 7.780 7.780 7.503 0.277 RESID 675 (S): N 109.742 109.742 114.842 -5.100 RESID 675 (S): HA 4.694 4.694 4.276 0.418 RESID 675 (S): H 8.277 8.277 8.317 -0.040 RESID 676 (L): N 121.811 121.811 121.581 0.230 RESID 676 (L): HA 4.045 4.045 4.158 -0.113 RESID 676 (L): H 7.780 7.780 7.712 0.068 RESID 677 (N): N 122.526 122.526 116.727 5.799 RESID 677 (N): HA 4.805 4.805 4.537 0.268 RESID 677 (N): H 7.710 7.710 7.690 0.020 N HA C CA CB H RESID 629 (I): 6.305 -0.300 ----- ----- ----- 0.454 RESID 630 (R): 0.034 ----- ----- ----- ----- 0.070 RESID 631 (K): 2.898 ----- ----- ----- ----- 0.368 RESID 632 (T): -3.213 ----- ----- ----- ----- 0.156 RESID 633 (R): 2.008 -0.302 ----- ----- ----- -0.433 RESID 634 (E): 1.362 -0.135 ----- ----- ----- -0.927 RESID 635 (T): -0.263 ----- ----- ----- ----- 0.583 RESID 636 (E): -5.076 0.244 ----- ----- ----- 0.320 RESID 637 (R): -0.285 -0.475 ----- ----- ----- 0.268 RESID 638 (L): -1.193 -1.073 ----- ----- ----- 0.387 RESID 639 (R): -1.033 -0.181 ----- ----- ----- -0.278 RESID 640 (R): -0.104 -0.083 ----- ----- ----- 0.343 RESID 641 (Q): 0.546 ----- ----- ----- ----- 0.952 RESID 643 (L): -1.249 ----- ----- ----- ----- -0.536 RESID 644 (E): -5.643 ----- ----- ----- ----- 0.296 RESID 645 (V): -5.612 0.228 ----- ----- ----- -0.270 RESID 646 (F): -3.250 0.013 ----- ----- ----- 0.118 RESID 647 (W): -0.111 -0.133 ----- ----- ----- -0.828 RESID 648 (G): 5.520 ----- ----- ----- ----- 0.031 RESID 649 (Q): 0.127 ----- ----- ----- ----- -0.144 RESID 650 (D): 0.000 ----- ----- ----- ----- -0.148 RESID 651 (H): 7.014 ----- ----- ----- ----- 0.494 RESID 652 (K): 0.911 -0.006 ----- ----- ----- ----- RESID 653 (V): 5.238 -0.103 ----- ----- ----- 0.408 RESID 654 (D): -0.142 1.610 ----- ----- ----- -0.053 RESID 655 (F): 4.038 0.419 ----- ----- ----- 1.167 RESID 656 (I): 4.044 0.386 ----- ----- ----- -0.851 RESID 657 (L): 3.020 0.272 ----- ----- ----- 1.249 RESID 658 (Q): -2.091 ----- ----- ----- ----- -0.657 RESID 659 (R): -2.622 ----- ----- ----- ----- 0.174 RESID 660 (E): -1.086 ----- ----- ----- ----- 0.263 RESID 662 (Y): -0.751 ----- ----- ----- ----- -0.417 RESID 663 (C): 1.193 0.340 ----- ----- ----- -0.247 RESID 664 (R): -4.726 -0.002 ----- ----- ----- -0.897 RESID 665 (D): 3.310 0.256 ----- ----- ----- 0.869 RESID 666 (I): -2.570 0.004 ----- ----- ----- -0.380 RESID 667 (N): 5.569 -0.070 ----- ----- ----- -0.280 RESID 668 (Q): -5.810 0.152 ----- ----- ----- -0.537 RESID 669 (L): 0.466 -0.525 ----- ----- ----- 0.685 RESID 670 (S): -0.371 0.069 ----- ----- ----- -1.202 RESID 671 (E): -0.812 0.113 ----- ----- ----- -0.779 RESID 672 (A): -2.939 -0.032 ----- ----- ----- -0.061 RESID 673 (L): 0.027 -0.750 ----- ----- ----- -0.261 RESID 674 (L): 2.374 -0.331 ----- ----- ----- 0.277 RESID 675 (S): -5.100 0.418 ----- ----- ----- -0.040 RESID 676 (L): 0.230 -0.113 ----- ----- ----- 0.068 RESID 677 (N): 5.799 0.268 ----- ----- ----- 0.020 DATA CS_STAT_INFO N RMS: 3.343 ppm Count: 48 Average Difference: -0.227 +/- 3.370 ppm DATA CS_STAT_INFO HA RMS: 0.432 ppm Count: 34 Average Difference: 0.010 +/- 0.438 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: 0.549 ppm Count: 47 Average Difference: -0.005 +/- 0.555 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 628 (G): N 113.006 113.006 107.752 5.254 RESID 628 (G): H 8.727 8.727 7.888 0.839 RESID 629 (I): N 122.730 122.730 117.218 5.512 RESID 629 (I): HA 4.248 4.248 4.591 -0.343 RESID 629 (I): H 8.560 8.560 7.947 0.613 RESID 630 (R): N 119.880 119.880 120.833 -0.953 RESID 630 (R): H 8.029 8.029 8.537 -0.508 RESID 631 (K): N 119.040 119.040 118.515 0.525 RESID 631 (K): H 8.664 8.664 8.243 0.421 RESID 632 (T): N 109.950 109.950 112.446 -2.496 RESID 632 (T): H 8.376 8.376 8.097 0.279 RESID 633 (R): N 120.950 120.950 122.789 -1.839 RESID 633 (R): HA 3.680 3.680 4.006 -0.326 RESID 633 (R): H 8.017 8.017 8.614 -0.597 RESID 634 (E): N 118.201 118.201 116.976 1.225 RESID 634 (E): HA 4.080 4.080 4.176 -0.096 RESID 634 (E): H 7.260 7.260 8.312 -1.052 RESID 635 (T): N 115.274 115.274 114.748 0.526 RESID 635 (T): H 8.137 8.137 7.609 0.528 RESID 636 (E): N 115.301 115.301 121.724 -6.423 RESID 636 (E): HA 4.108 4.108 4.445 -0.337 RESID 636 (E): H 8.274 8.274 8.425 -0.151 RESID 637 (R): N 120.174 120.174 118.757 1.417 RESID 637 (R): HA 3.759 3.759 4.089 -0.330 RESID 637 (R): H 7.810 7.810 7.687 0.123 RESID 638 (L): N 120.658 120.658 120.775 -0.117 RESID 638 (L): HA 3.450 3.450 4.067 -0.617 RESID 638 (L): H 8.170 8.170 8.110 0.060 RESID 639 (R): N 116.325 116.325 117.420 -1.095 RESID 639 (R): HA 3.924 3.924 3.825 0.099 RESID 639 (R): H 7.510 7.510 7.730 -0.220 RESID 640 (R): N 117.904 117.904 117.663 0.241 RESID 640 (R): HA 4.015 4.015 4.166 -0.151 RESID 640 (R): H 7.925 7.925 8.106 -0.181 RESID 641 (Q): N 118.203 118.203 113.353 4.850 RESID 641 (Q): H 8.682 8.682 8.023 0.659 RESID 643 (L): N 119.140 119.140 119.454 -0.314 RESID 643 (L): H 7.139 7.139 8.018 -0.879 RESID 644 (E): N 120.140 120.140 122.705 -2.565 RESID 644 (E): H 8.849 8.849 8.709 0.140 RESID 645 (V): N 119.330 119.330 125.246 -5.916 RESID 645 (V): HA 3.994 3.994 3.785 0.209 RESID 645 (V): H 7.986 7.986 7.817 0.169 RESID 646 (F): N 115.458 115.458 118.062 -2.604 RESID 646 (F): HA 4.401 4.401 4.425 -0.024 RESID 646 (F): H 8.027 8.027 8.139 -0.112 RESID 647 (W): N 120.228 120.228 120.437 -0.209 RESID 647 (W): HA 4.580 4.580 4.500 0.080 RESID 647 (W): H 7.070 7.070 8.487 -1.417 RESID 648 (G): N 108.000 108.000 104.680 3.320 RESID 648 (G): H 8.245 8.245 8.163 0.082 RESID 649 (Q): N 119.516 119.516 118.056 1.460 RESID 649 (Q): H 7.682 7.682 8.480 -0.798 RESID 650 (D): N 114.599 114.599 115.456 -0.857 RESID 650 (D): H 7.880 7.880 8.113 -0.233 RESID 651 (H): N 126.820 126.820 119.933 6.887 RESID 651 (H): H 8.968 8.968 8.583 0.385 RESID 652 (K): N 119.747 119.747 117.828 1.919 RESID 652 (K): HA 4.025 4.025 4.174 -0.149 RESID 653 (V): N 120.591 120.591 115.425 5.166 RESID 653 (V): HA 3.810 3.810 3.782 0.028 RESID 653 (V): H 8.290 8.290 7.578 0.712 RESID 654 (D): N 119.962 119.962 119.096 0.866 RESID 654 (D): HA 3.994 3.994 5.129 -1.135 RESID 654 (D): H 7.886 7.886 8.397 -0.511 RESID 655 (F): N 123.205 123.205 120.341 2.864 RESID 655 (F): HA 4.460 4.460 4.246 0.214 RESID 655 (F): H 8.357 8.357 7.544 0.813 RESID 656 (I): N 122.329 122.329 117.091 5.238 RESID 656 (I): HA 4.130 4.130 3.799 0.331 RESID 656 (I): H 7.150 7.150 8.886 -1.736 RESID 657 (L): N 123.105 123.105 120.143 2.962 RESID 657 (L): HA 4.402 4.402 4.320 0.082 RESID 657 (L): H 9.010 9.010 7.604 1.406 RESID 658 (Q): N 114.550 114.550 117.488 -2.938 RESID 658 (Q): H 6.964 6.964 8.322 -1.358 RESID 659 (R): N 116.034 116.034 118.873 -2.839 RESID 659 (R): H 7.479 7.479 7.402 0.077 RESID 660 (E): N 117.630 117.630 119.498 -1.868 RESID 660 (E): H 8.835 8.835 8.717 0.118 RESID 662 (Y): N 119.800 119.800 120.733 -0.933 RESID 662 (Y): H 8.221 8.221 8.609 -0.388 RESID 663 (C): N 118.319 118.319 116.681 1.638 RESID 663 (C): HA 4.330 4.330 3.953 0.377 RESID 663 (C): H 8.233 8.233 8.484 -0.251 RESID 664 (R): N 114.391 114.391 119.424 -5.033 RESID 664 (R): HA 4.086 4.086 4.166 -0.080 RESID 664 (R): H 7.268 7.268 8.340 -1.072 RESID 665 (D): N 122.897 122.897 119.464 3.433 RESID 665 (D): HA 4.590 4.590 4.365 0.225 RESID 665 (D): H 8.620 8.620 7.590 1.030 RESID 666 (I): N 116.620 116.620 119.347 -2.727 RESID 666 (I): HA 3.810 3.810 3.637 0.173 RESID 666 (I): H 6.976 6.976 7.363 -0.387 RESID 667 (N): N 124.762 124.762 118.259 6.503 RESID 667 (N): HA 4.320 4.320 4.230 0.090 RESID 667 (N): H 7.397 7.397 7.638 -0.241 RESID 668 (Q): N 114.391 114.391 119.587 -5.196 RESID 668 (Q): HA 4.933 4.933 2.886 2.046 RESID 668 (Q): H 7.267 7.267 7.384 -0.117 RESID 669 (L): N 121.387 121.387 120.148 1.239 RESID 669 (L): HA 3.360 3.360 3.866 -0.506 RESID 669 (L): H 8.309 8.309 7.474 0.835 RESID 670 (S): N 112.305 112.305 113.063 -0.758 RESID 670 (S): HA 4.304 4.304 4.117 0.187 RESID 670 (S): H 7.448 7.448 8.387 -0.939 RESID 671 (E): N 120.749 120.749 120.274 0.475 RESID 671 (E): HA 4.011 4.011 4.059 -0.048 RESID 671 (E): H 7.831 7.831 8.551 -0.720 RESID 672 (A): N 119.688 119.688 123.763 -4.075 RESID 672 (A): HA 4.084 4.084 4.270 -0.186 RESID 672 (A): H 7.728 7.728 6.736 0.992 RESID 673 (L): N 119.258 119.258 118.279 0.979 RESID 673 (L): HA 3.370 3.370 4.037 -0.667 RESID 673 (L): H 8.166 8.166 7.464 0.702 RESID 674 (L): N 121.499 121.499 119.792 1.707 RESID 674 (L): HA 3.826 3.826 3.985 -0.159 RESID 674 (L): H 7.780 7.780 7.497 0.283 RESID 675 (S): N 109.742 109.742 115.307 -5.565 RESID 675 (S): HA 4.694 4.694 4.300 0.394 RESID 675 (S): H 8.277 8.277 8.402 -0.125 RESID 676 (L): N 121.811 121.811 122.243 -0.432 RESID 676 (L): HA 4.045 4.045 4.315 -0.270 RESID 676 (L): H 7.780 7.780 7.967 -0.187 RESID 677 (N): N 122.526 122.526 116.564 5.962 RESID 677 (N): HA 4.805 4.805 4.587 0.218 RESID 677 (N): H 7.710 7.710 7.780 -0.070 N HA C CA CB H RESID 629 (I): 5.512 -0.343 ----- ----- ----- 0.613 RESID 630 (R): -0.953 ----- ----- ----- ----- -0.508 RESID 631 (K): 0.525 ----- ----- ----- ----- 0.421 RESID 632 (T): -2.496 ----- ----- ----- ----- 0.279 RESID 633 (R): -1.839 -0.326 ----- ----- ----- -0.597 RESID 634 (E): 1.225 -0.096 ----- ----- ----- -1.052 RESID 635 (T): 0.526 ----- ----- ----- ----- 0.528 RESID 636 (E): -6.423 -0.337 ----- ----- ----- -0.151 RESID 637 (R): 1.417 -0.330 ----- ----- ----- 0.123 RESID 638 (L): -0.117 -0.617 ----- ----- ----- 0.060 RESID 639 (R): -1.095 0.099 ----- ----- ----- -0.220 RESID 640 (R): 0.241 -0.151 ----- ----- ----- -0.181 RESID 641 (Q): 4.850 ----- ----- ----- ----- 0.659 RESID 643 (L): -0.314 ----- ----- ----- ----- -0.879 RESID 644 (E): -2.565 ----- ----- ----- ----- 0.140 RESID 645 (V): -5.916 0.209 ----- ----- ----- 0.169 RESID 646 (F): -2.604 -0.024 ----- ----- ----- -0.112 RESID 647 (W): -0.209 0.080 ----- ----- ----- -1.417 RESID 648 (G): 3.320 ----- ----- ----- ----- 0.082 RESID 649 (Q): 1.460 ----- ----- ----- ----- -0.798 RESID 650 (D): -0.857 ----- ----- ----- ----- -0.233 RESID 651 (H): 6.887 ----- ----- ----- ----- 0.385 RESID 652 (K): 1.919 -0.149 ----- ----- ----- ----- RESID 653 (V): 5.166 0.028 ----- ----- ----- 0.712 RESID 654 (D): 0.866 -1.135 ----- ----- ----- -0.511 RESID 655 (F): 2.864 0.214 ----- ----- ----- 0.813 RESID 656 (I): 5.238 0.331 ----- ----- ----- -1.736 RESID 657 (L): 2.962 0.082 ----- ----- ----- 1.406 RESID 658 (Q): -2.938 ----- ----- ----- ----- -1.358 RESID 659 (R): -2.839 ----- ----- ----- ----- 0.077 RESID 660 (E): -1.868 ----- ----- ----- ----- 0.118 RESID 662 (Y): -0.933 ----- ----- ----- ----- -0.388 RESID 663 (C): 1.638 0.377 ----- ----- ----- -0.251 RESID 664 (R): -5.033 -0.080 ----- ----- ----- -1.072 RESID 665 (D): 3.433 0.225 ----- ----- ----- 1.030 RESID 666 (I): -2.727 0.173 ----- ----- ----- -0.387 RESID 667 (N): 6.503 0.090 ----- ----- ----- -0.241 RESID 668 (Q): -5.196 2.046 ----- ----- ----- -0.117 RESID 669 (L): 1.239 -0.506 ----- ----- ----- 0.835 RESID 670 (S): -0.758 0.187 ----- ----- ----- -0.939 RESID 671 (E): 0.475 -0.048 ----- ----- ----- -0.720 RESID 672 (A): -4.075 -0.186 ----- ----- ----- 0.992 RESID 673 (L): 0.979 -0.667 ----- ----- ----- 0.702 RESID 674 (L): 1.707 -0.159 ----- ----- ----- 0.283 RESID 675 (S): -5.565 0.394 ----- ----- ----- -0.125 RESID 676 (L): -0.432 -0.270 ----- ----- ----- -0.187 RESID 677 (N): 5.962 0.218 ----- ----- ----- -0.070 DATA CS_STAT_INFO N RMS: 3.388 ppm Count: 48 Average Difference: -0.300 +/- 3.411 ppm DATA CS_STAT_INFO HA RMS: 0.505 ppm Count: 34 Average Difference: -0.017 +/- 0.512 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: 0.688 ppm Count: 47 Average Difference: 0.063 +/- 0.692 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 628 (G): N 113.006 113.006 107.844 5.162 RESID 628 (G): H 8.727 8.727 8.384 0.343 RESID 629 (I): N 122.730 122.730 119.472 3.258 RESID 629 (I): HA 4.248 4.248 4.470 -0.222 RESID 629 (I): H 8.560 8.560 8.102 0.458 RESID 630 (R): N 119.880 119.880 127.573 -7.693 RESID 630 (R): H 8.029 8.029 8.679 -0.650 RESID 631 (K): N 119.040 119.040 122.066 -3.026 RESID 631 (K): H 8.664 8.664 8.389 0.275 RESID 632 (T): N 109.950 109.950 113.200 -3.250 RESID 632 (T): H 8.376 8.376 8.481 -0.105 RESID 633 (R): N 120.950 120.950 121.037 -0.087 RESID 633 (R): HA 3.680 3.680 3.879 -0.199 RESID 633 (R): H 8.017 8.017 8.582 -0.565 RESID 634 (E): N 118.201 118.201 116.565 1.636 RESID 634 (E): HA 4.080 4.080 4.187 -0.107 RESID 634 (E): H 7.260 7.260 8.247 -0.987 RESID 635 (T): N 115.274 115.274 115.022 0.252 RESID 635 (T): H 8.137 8.137 7.406 0.731 RESID 636 (E): N 115.301 115.301 119.657 -4.356 RESID 636 (E): HA 4.108 4.108 3.844 0.264 RESID 636 (E): H 8.274 8.274 7.774 0.500 RESID 637 (R): N 120.174 120.174 120.278 -0.104 RESID 637 (R): HA 3.759 3.759 4.114 -0.355 RESID 637 (R): H 7.810 7.810 7.567 0.243 RESID 638 (L): N 120.658 120.658 120.171 0.487 RESID 638 (L): HA 3.450 3.450 4.344 -0.894 RESID 638 (L): H 8.170 8.170 7.901 0.269 RESID 639 (R): N 116.325 116.325 117.671 -1.346 RESID 639 (R): HA 3.924 3.924 4.118 -0.194 RESID 639 (R): H 7.510 7.510 7.429 0.081 RESID 640 (R): N 117.904 117.904 118.409 -0.505 RESID 640 (R): HA 4.015 4.015 4.122 -0.107 RESID 640 (R): H 7.925 7.925 7.759 0.166 RESID 641 (Q): N 118.203 118.203 117.509 0.694 RESID 641 (Q): H 8.682 8.682 7.912 0.770 RESID 643 (L): N 119.140 119.140 122.635 -3.495 RESID 643 (L): H 7.139 7.139 7.516 -0.377 RESID 644 (E): N 120.140 120.140 125.280 -5.140 RESID 644 (E): H 8.849 8.849 8.306 0.543 RESID 645 (V): N 119.330 119.330 122.242 -2.912 RESID 645 (V): HA 3.994 3.994 3.799 0.195 RESID 645 (V): H 7.986 7.986 7.799 0.187 RESID 646 (F): N 115.458 115.458 117.964 -2.506 RESID 646 (F): HA 4.401 4.401 4.426 -0.025 RESID 646 (F): H 8.027 8.027 8.143 -0.116 RESID 647 (W): N 120.228 120.228 121.269 -1.041 RESID 647 (W): HA 4.580 4.580 4.708 -0.128 RESID 647 (W): H 7.070 7.070 8.007 -0.937 RESID 648 (G): N 108.000 108.000 105.635 2.365 RESID 648 (G): H 8.245 8.245 8.828 -0.583 RESID 649 (Q): N 119.516 119.516 123.126 -3.610 RESID 649 (Q): H 7.682 7.682 7.710 -0.028 RESID 650 (D): N 114.599 114.599 122.579 -7.980 RESID 650 (D): H 7.880 7.880 8.403 -0.523 RESID 651 (H): N 126.820 126.820 119.426 7.394 RESID 651 (H): H 8.968 8.968 8.443 0.525 RESID 652 (K): N 119.747 119.747 118.168 1.579 RESID 652 (K): HA 4.025 4.025 3.986 0.039 RESID 653 (V): N 120.591 120.591 115.574 5.017 RESID 653 (V): HA 3.810 3.810 3.510 0.300 RESID 653 (V): H 8.290 8.290 7.648 0.642 RESID 654 (D): N 119.962 119.962 118.733 1.229 RESID 654 (D): HA 3.994 3.994 4.131 -0.137 RESID 654 (D): H 7.886 7.886 7.743 0.143 RESID 655 (F): N 123.205 123.205 119.767 3.438 RESID 655 (F): HA 4.460 4.460 4.095 0.365 RESID 655 (F): H 8.357 8.357 7.100 1.257 RESID 656 (I): N 122.329 122.329 117.293 5.036 RESID 656 (I): HA 4.130 4.130 3.800 0.330 RESID 656 (I): H 7.150 7.150 8.250 -1.100 RESID 657 (L): N 123.105 123.105 119.551 3.554 RESID 657 (L): HA 4.402 4.402 3.979 0.423 RESID 657 (L): H 9.010 9.010 7.917 1.093 RESID 658 (Q): N 114.550 114.550 115.705 -1.155 RESID 658 (Q): H 6.964 6.964 7.994 -1.030 RESID 659 (R): N 116.034 116.034 117.314 -1.280 RESID 659 (R): H 7.479 7.479 8.320 -0.841 RESID 660 (E): N 117.630 117.630 119.360 -1.730 RESID 660 (E): H 8.835 8.835 8.405 0.430 RESID 662 (Y): N 119.800 119.800 122.628 -2.828 RESID 662 (Y): H 8.221 8.221 8.643 -0.422 RESID 663 (C): N 118.319 118.319 116.043 2.276 RESID 663 (C): HA 4.330 4.330 3.995 0.335 RESID 663 (C): H 8.233 8.233 8.568 -0.335 RESID 664 (R): N 114.391 114.391 119.593 -5.202 RESID 664 (R): HA 4.086 4.086 4.146 -0.060 RESID 664 (R): H 7.268 7.268 8.114 -0.846 RESID 665 (D): N 122.897 122.897 118.939 3.958 RESID 665 (D): HA 4.590 4.590 4.364 0.226 RESID 665 (D): H 8.620 8.620 7.917 0.703 RESID 666 (I): N 116.620 116.620 116.164 0.456 RESID 666 (I): HA 3.810 3.810 3.876 -0.066 RESID 666 (I): H 6.976 6.976 7.392 -0.416 RESID 667 (N): N 124.762 124.762 120.689 4.073 RESID 667 (N): HA 4.320 4.320 4.409 -0.089 RESID 667 (N): H 7.397 7.397 7.702 -0.305 RESID 668 (Q): N 114.391 114.391 119.963 -5.572 RESID 668 (Q): HA 4.933 4.933 4.812 0.121 RESID 668 (Q): H 7.267 7.267 7.816 -0.549 RESID 669 (L): N 121.387 121.387 121.201 0.186 RESID 669 (L): HA 3.360 3.360 3.906 -0.546 RESID 669 (L): H 8.309 8.309 7.688 0.621 RESID 670 (S): N 112.305 112.305 112.114 0.191 RESID 670 (S): HA 4.304 4.304 4.215 0.089 RESID 670 (S): H 7.448 7.448 8.614 -1.166 RESID 671 (E): N 120.749 120.749 120.751 -0.002 RESID 671 (E): HA 4.011 4.011 3.986 0.025 RESID 671 (E): H 7.831 7.831 8.347 -0.516 RESID 672 (A): N 119.688 119.688 123.539 -3.851 RESID 672 (A): HA 4.084 4.084 4.374 -0.290 RESID 672 (A): H 7.728 7.728 7.885 -0.157 RESID 673 (L): N 119.258 119.258 119.273 -0.015 RESID 673 (L): HA 3.370 3.370 4.188 -0.818 RESID 673 (L): H 8.166 8.166 8.593 -0.427 RESID 674 (L): N 121.499 121.499 119.251 2.248 RESID 674 (L): HA 3.826 3.826 4.181 -0.355 RESID 674 (L): H 7.780 7.780 7.584 0.196 RESID 675 (S): N 109.742 109.742 114.562 -4.820 RESID 675 (S): HA 4.694 4.694 4.303 0.391 RESID 675 (S): H 8.277 8.277 8.325 -0.048 RESID 676 (L): N 121.811 121.811 122.051 -0.240 RESID 676 (L): HA 4.045 4.045 4.150 -0.105 RESID 676 (L): H 7.780 7.780 7.856 -0.076 RESID 677 (N): N 122.526 122.526 117.157 5.369 RESID 677 (N): HA 4.805 4.805 4.539 0.266 RESID 677 (N): H 7.710 7.710 7.856 -0.146 N HA C CA CB H RESID 629 (I): 3.258 -0.222 ----- ----- ----- 0.458 RESID 630 (R): -7.693 ----- ----- ----- ----- -0.650 RESID 631 (K): -3.026 ----- ----- ----- ----- 0.275 RESID 632 (T): -3.250 ----- ----- ----- ----- -0.105 RESID 633 (R): -0.087 -0.199 ----- ----- ----- -0.565 RESID 634 (E): 1.636 -0.107 ----- ----- ----- -0.987 RESID 635 (T): 0.252 ----- ----- ----- ----- 0.731 RESID 636 (E): -4.356 0.264 ----- ----- ----- 0.500 RESID 637 (R): -0.104 -0.355 ----- ----- ----- 0.243 RESID 638 (L): 0.487 -0.894 ----- ----- ----- 0.269 RESID 639 (R): -1.346 -0.194 ----- ----- ----- 0.081 RESID 640 (R): -0.505 -0.107 ----- ----- ----- 0.166 RESID 641 (Q): 0.694 ----- ----- ----- ----- 0.770 RESID 643 (L): -3.495 ----- ----- ----- ----- -0.377 RESID 644 (E): -5.140 ----- ----- ----- ----- 0.543 RESID 645 (V): -2.912 0.195 ----- ----- ----- 0.187 RESID 646 (F): -2.506 -0.025 ----- ----- ----- -0.116 RESID 647 (W): -1.041 -0.128 ----- ----- ----- -0.937 RESID 648 (G): 2.365 ----- ----- ----- ----- -0.583 RESID 649 (Q): -3.610 ----- ----- ----- ----- -0.028 RESID 650 (D): -7.980 ----- ----- ----- ----- -0.523 RESID 651 (H): 7.394 ----- ----- ----- ----- 0.525 RESID 652 (K): 1.579 0.039 ----- ----- ----- ----- RESID 653 (V): 5.017 0.300 ----- ----- ----- 0.642 RESID 654 (D): 1.229 -0.137 ----- ----- ----- 0.143 RESID 655 (F): 3.438 0.365 ----- ----- ----- 1.257 RESID 656 (I): 5.036 0.330 ----- ----- ----- -1.100 RESID 657 (L): 3.554 0.423 ----- ----- ----- 1.093 RESID 658 (Q): -1.155 ----- ----- ----- ----- -1.030 RESID 659 (R): -1.280 ----- ----- ----- ----- -0.841 RESID 660 (E): -1.730 ----- ----- ----- ----- 0.430 RESID 662 (Y): -2.828 ----- ----- ----- ----- -0.422 RESID 663 (C): 2.276 0.335 ----- ----- ----- -0.335 RESID 664 (R): -5.202 -0.060 ----- ----- ----- -0.846 RESID 665 (D): 3.958 0.226 ----- ----- ----- 0.703 RESID 666 (I): 0.456 -0.066 ----- ----- ----- -0.416 RESID 667 (N): 4.073 -0.089 ----- ----- ----- -0.305 RESID 668 (Q): -5.572 0.121 ----- ----- ----- -0.549 RESID 669 (L): 0.186 -0.546 ----- ----- ----- 0.621 RESID 670 (S): 0.191 0.089 ----- ----- ----- -1.166 RESID 671 (E): -0.002 0.025 ----- ----- ----- -0.516 RESID 672 (A): -3.851 -0.290 ----- ----- ----- -0.157 RESID 673 (L): -0.015 -0.818 ----- ----- ----- -0.427 RESID 674 (L): 2.248 -0.355 ----- ----- ----- 0.196 RESID 675 (S): -4.820 0.391 ----- ----- ----- -0.048 RESID 676 (L): -0.240 -0.105 ----- ----- ----- -0.076 RESID 677 (N): 5.369 0.266 ----- ----- ----- -0.146 DATA CS_STAT_INFO N RMS: 3.515 ppm Count: 48 Average Difference: 0.289 +/- 3.540 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 34 Average Difference: 0.032 +/- 0.318 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: 0.595 ppm Count: 47 Average Difference: 0.065 +/- 0.598 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 628 (G): N 113.006 113.006 110.329 2.677 RESID 628 (G): H 8.727 8.727 8.326 0.401 RESID 629 (I): N 122.730 122.730 120.827 1.903 RESID 629 (I): HA 4.248 4.248 4.507 -0.259 RESID 629 (I): H 8.560 8.560 7.948 0.612 RESID 630 (R): N 119.880 119.880 124.266 -4.386 RESID 630 (R): H 8.029 8.029 8.677 -0.648 RESID 631 (K): N 119.040 119.040 121.644 -2.604 RESID 631 (K): H 8.664 8.664 8.545 0.119 RESID 632 (T): N 109.950 109.950 115.569 -5.619 RESID 632 (T): H 8.376 8.376 8.217 0.159 RESID 633 (R): N 120.950 120.950 119.006 1.944 RESID 633 (R): HA 3.680 3.680 4.017 -0.337 RESID 633 (R): H 8.017 8.017 8.467 -0.450 RESID 634 (E): N 118.201 118.201 119.091 -0.890 RESID 634 (E): HA 4.080 4.080 4.063 0.017 RESID 634 (E): H 7.260 7.260 7.840 -0.580 RESID 635 (T): N 115.274 115.274 114.406 0.868 RESID 635 (T): H 8.137 8.137 8.510 -0.373 RESID 636 (E): N 115.301 115.301 121.808 -6.507 RESID 636 (E): HA 4.108 4.108 3.698 0.410 RESID 636 (E): H 8.274 8.274 7.736 0.538 RESID 637 (R): N 120.174 120.174 120.330 -0.156 RESID 637 (R): HA 3.759 3.759 4.029 -0.270 RESID 637 (R): H 7.810 7.810 7.477 0.333 RESID 638 (L): N 120.658 120.658 121.936 -1.278 RESID 638 (L): HA 3.450 3.450 4.530 -1.080 RESID 638 (L): H 8.170 8.170 8.719 -0.549 RESID 639 (R): N 116.325 116.325 117.779 -1.454 RESID 639 (R): HA 3.924 3.924 3.915 0.009 RESID 639 (R): H 7.510 7.510 7.935 -0.425 RESID 640 (R): N 117.904 117.904 117.411 0.493 RESID 640 (R): HA 4.015 4.015 4.104 -0.089 RESID 640 (R): H 7.925 7.925 7.809 0.116 RESID 641 (Q): N 118.203 118.203 117.561 0.642 RESID 641 (Q): H 8.682 8.682 7.885 0.797 RESID 643 (L): N 119.140 119.140 120.022 -0.882 RESID 643 (L): H 7.139 7.139 7.609 -0.470 RESID 644 (E): N 120.140 120.140 125.296 -5.156 RESID 644 (E): H 8.849 8.849 8.840 0.009 RESID 645 (V): N 119.330 119.330 125.523 -6.193 RESID 645 (V): HA 3.994 3.994 3.768 0.226 RESID 645 (V): H 7.986 7.986 8.504 -0.517 RESID 646 (F): N 115.458 115.458 118.042 -2.584 RESID 646 (F): HA 4.401 4.401 4.376 0.025 RESID 646 (F): H 8.027 8.027 8.150 -0.123 RESID 647 (W): N 120.228 120.228 121.097 -0.869 RESID 647 (W): HA 4.580 4.580 4.493 0.087 RESID 647 (W): H 7.070 7.070 8.560 -1.490 RESID 648 (G): N 108.000 108.000 105.591 2.409 RESID 648 (G): H 8.245 8.245 8.256 -0.011 RESID 649 (Q): N 119.516 119.516 120.780 -1.264 RESID 649 (Q): H 7.682 7.682 8.031 -0.349 RESID 650 (D): N 114.599 114.599 118.223 -3.624 RESID 650 (D): H 7.880 7.880 8.670 -0.790 RESID 651 (H): N 126.820 126.820 120.857 5.963 RESID 651 (H): H 8.968 8.968 8.596 0.372 RESID 652 (K): N 119.747 119.747 117.624 2.123 RESID 652 (K): HA 4.025 4.025 4.003 0.022 RESID 653 (V): N 120.591 120.591 116.731 3.860 RESID 653 (V): HA 3.810 3.810 4.329 -0.519 RESID 653 (V): H 8.290 8.290 7.595 0.695 RESID 654 (D): N 119.962 119.962 118.194 1.768 RESID 654 (D): HA 3.994 3.994 3.870 0.124 RESID 654 (D): H 7.886 7.886 7.786 0.100 RESID 655 (F): N 123.205 123.205 120.257 2.948 RESID 655 (F): HA 4.460 4.460 4.050 0.410 RESID 655 (F): H 8.357 8.357 7.087 1.270 RESID 656 (I): N 122.329 122.329 116.911 5.418 RESID 656 (I): HA 4.130 4.130 3.767 0.363 RESID 656 (I): H 7.150 7.150 8.468 -1.318 RESID 657 (L): N 123.105 123.105 120.655 2.450 RESID 657 (L): HA 4.402 4.402 4.109 0.293 RESID 657 (L): H 9.010 9.010 7.560 1.450 RESID 658 (Q): N 114.550 114.550 116.792 -2.242 RESID 658 (Q): H 6.964 6.964 7.670 -0.706 RESID 659 (R): N 116.034 116.034 118.499 -2.465 RESID 659 (R): H 7.479 7.479 7.420 0.059 RESID 660 (E): N 117.630 117.630 118.951 -1.321 RESID 660 (E): H 8.835 8.835 8.674 0.161 RESID 662 (Y): N 119.800 119.800 122.331 -2.531 RESID 662 (Y): H 8.221 8.221 8.629 -0.408 RESID 663 (C): N 118.319 118.319 116.830 1.489 RESID 663 (C): HA 4.330 4.330 4.136 0.194 RESID 663 (C): H 8.233 8.233 8.608 -0.375 RESID 664 (R): N 114.391 114.391 119.627 -5.236 RESID 664 (R): HA 4.086 4.086 4.509 -0.423 RESID 664 (R): H 7.268 7.268 8.135 -0.867 RESID 665 (D): N 122.897 122.897 119.740 3.157 RESID 665 (D): HA 4.590 4.590 4.278 0.312 RESID 665 (D): H 8.620 8.620 7.579 1.041 RESID 666 (I): N 116.620 116.620 119.041 -2.421 RESID 666 (I): HA 3.810 3.810 3.778 0.032 RESID 666 (I): H 6.976 6.976 7.428 -0.452 RESID 667 (N): N 124.762 124.762 119.320 5.442 RESID 667 (N): HA 4.320 4.320 4.714 -0.394 RESID 667 (N): H 7.397 7.397 7.657 -0.260 RESID 668 (Q): N 114.391 114.391 119.528 -5.137 RESID 668 (Q): HA 4.933 4.933 4.582 0.351 RESID 668 (Q): H 7.267 7.267 7.713 -0.446 RESID 669 (L): N 121.387 121.387 120.423 0.964 RESID 669 (L): HA 3.360 3.360 3.935 -0.575 RESID 669 (L): H 8.309 8.309 7.602 0.707 RESID 670 (S): N 112.305 112.305 112.733 -0.428 RESID 670 (S): HA 4.304 4.304 4.243 0.061 RESID 670 (S): H 7.448 7.448 8.447 -0.999 RESID 671 (E): N 120.749 120.749 121.578 -0.829 RESID 671 (E): HA 4.011 4.011 4.118 -0.107 RESID 671 (E): H 7.831 7.831 7.936 -0.105 RESID 672 (A): N 119.688 119.688 122.695 -3.007 RESID 672 (A): HA 4.084 4.084 4.413 -0.329 RESID 672 (A): H 7.728 7.728 8.104 -0.376 RESID 673 (L): N 119.258 119.258 118.598 0.660 RESID 673 (L): HA 3.370 3.370 4.093 -0.723 RESID 673 (L): H 8.166 8.166 7.966 0.200 RESID 674 (L): N 121.499 121.499 120.338 1.161 RESID 674 (L): HA 3.826 3.826 3.953 -0.127 RESID 674 (L): H 7.780 7.780 7.633 0.147 RESID 675 (S): N 109.742 109.742 114.619 -4.877 RESID 675 (S): HA 4.694 4.694 4.295 0.399 RESID 675 (S): H 8.277 8.277 7.919 0.358 RESID 676 (L): N 121.811 121.811 122.626 -0.815 RESID 676 (L): HA 4.045 4.045 4.181 -0.136 RESID 676 (L): H 7.780 7.780 7.716 0.064 RESID 677 (N): N 122.526 122.526 116.627 5.899 RESID 677 (N): HA 4.805 4.805 4.581 0.224 RESID 677 (N): H 7.710 7.710 7.952 -0.242 N HA C CA CB H RESID 629 (I): 1.903 -0.259 ----- ----- ----- 0.612 RESID 630 (R): -4.386 ----- ----- ----- ----- -0.648 RESID 631 (K): -2.604 ----- ----- ----- ----- 0.119 RESID 632 (T): -5.619 ----- ----- ----- ----- 0.159 RESID 633 (R): 1.944 -0.337 ----- ----- ----- -0.450 RESID 634 (E): -0.890 0.017 ----- ----- ----- -0.580 RESID 635 (T): 0.868 ----- ----- ----- ----- -0.373 RESID 636 (E): -6.507 0.410 ----- ----- ----- 0.538 RESID 637 (R): -0.156 -0.270 ----- ----- ----- 0.333 RESID 638 (L): -1.278 -1.080 ----- ----- ----- -0.549 RESID 639 (R): -1.454 0.009 ----- ----- ----- -0.425 RESID 640 (R): 0.493 -0.089 ----- ----- ----- 0.116 RESID 641 (Q): 0.642 ----- ----- ----- ----- 0.797 RESID 643 (L): -0.882 ----- ----- ----- ----- -0.470 RESID 644 (E): -5.156 ----- ----- ----- ----- 0.009 RESID 645 (V): -6.193 0.226 ----- ----- ----- -0.517 RESID 646 (F): -2.584 0.025 ----- ----- ----- -0.123 RESID 647 (W): -0.869 0.087 ----- ----- ----- -1.490 RESID 648 (G): 2.409 ----- ----- ----- ----- -0.011 RESID 649 (Q): -1.264 ----- ----- ----- ----- -0.349 RESID 650 (D): -3.624 ----- ----- ----- ----- -0.790 RESID 651 (H): 5.963 ----- ----- ----- ----- 0.372 RESID 652 (K): 2.123 0.022 ----- ----- ----- ----- RESID 653 (V): 3.860 -0.519 ----- ----- ----- 0.695 RESID 654 (D): 1.768 0.124 ----- ----- ----- 0.100 RESID 655 (F): 2.948 0.410 ----- ----- ----- 1.270 RESID 656 (I): 5.418 0.363 ----- ----- ----- -1.318 RESID 657 (L): 2.450 0.293 ----- ----- ----- 1.450 RESID 658 (Q): -2.242 ----- ----- ----- ----- -0.706 RESID 659 (R): -2.465 ----- ----- ----- ----- 0.059 RESID 660 (E): -1.321 ----- ----- ----- ----- 0.161 RESID 662 (Y): -2.531 ----- ----- ----- ----- -0.408 RESID 663 (C): 1.489 0.194 ----- ----- ----- -0.375 RESID 664 (R): -5.236 -0.423 ----- ----- ----- -0.867 RESID 665 (D): 3.157 0.312 ----- ----- ----- 1.041 RESID 666 (I): -2.421 0.032 ----- ----- ----- -0.452 RESID 667 (N): 5.442 -0.394 ----- ----- ----- -0.260 RESID 668 (Q): -5.137 0.351 ----- ----- ----- -0.446 RESID 669 (L): 0.964 -0.575 ----- ----- ----- 0.707 RESID 670 (S): -0.428 0.061 ----- ----- ----- -0.999 RESID 671 (E): -0.829 -0.107 ----- ----- ----- -0.105 RESID 672 (A): -3.007 -0.329 ----- ----- ----- -0.376 RESID 673 (L): 0.660 -0.723 ----- ----- ----- 0.200 RESID 674 (L): 1.161 -0.127 ----- ----- ----- 0.147 RESID 675 (S): -4.877 0.399 ----- ----- ----- 0.358 RESID 676 (L): -0.815 -0.136 ----- ----- ----- 0.064 RESID 677 (N): 5.899 0.224 ----- ----- ----- -0.242 DATA CS_STAT_INFO N RMS: 3.256 ppm Count: 48 Average Difference: 0.428 +/- 3.262 ppm DATA CS_STAT_INFO HA RMS: 0.350 ppm Count: 34 Average Difference: 0.045 +/- 0.353 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: 0.615 ppm Count: 47 Average Difference: 0.077 +/- 0.617 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 628 (G): N 113.006 113.006 111.069 1.937 RESID 628 (G): H 8.727 8.727 8.756 -0.029 RESID 629 (I): N 122.730 122.730 120.235 2.495 RESID 629 (I): HA 4.248 4.248 4.571 -0.323 RESID 629 (I): H 8.560 8.560 7.732 0.828 RESID 630 (R): N 119.880 119.880 124.696 -4.816 RESID 630 (R): H 8.029 8.029 8.665 -0.636 RESID 631 (K): N 119.040 119.040 120.708 -1.668 RESID 631 (K): H 8.664 8.664 8.502 0.162 RESID 632 (T): N 109.950 109.950 113.861 -3.911 RESID 632 (T): H 8.376 8.376 8.043 0.333 RESID 633 (R): N 120.950 120.950 120.119 0.831 RESID 633 (R): HA 3.680 3.680 3.984 -0.304 RESID 633 (R): H 8.017 8.017 8.537 -0.519 RESID 634 (E): N 118.201 118.201 117.010 1.191 RESID 634 (E): HA 4.080 4.080 4.175 -0.095 RESID 634 (E): H 7.260 7.260 7.948 -0.688 RESID 635 (T): N 115.274 115.274 114.140 1.134 RESID 635 (T): H 8.137 8.137 7.719 0.418 RESID 636 (E): N 115.301 115.301 121.002 -5.701 RESID 636 (E): HA 4.108 4.108 4.207 -0.099 RESID 636 (E): H 8.274 8.274 8.105 0.169 RESID 637 (R): N 120.174 120.174 119.622 0.552 RESID 637 (R): HA 3.759 3.759 3.997 -0.238 RESID 637 (R): H 7.810 7.810 7.634 0.176 RESID 638 (L): N 120.658 120.658 119.700 0.958 RESID 638 (L): HA 3.450 3.450 3.998 -0.548 RESID 638 (L): H 8.170 8.170 8.149 0.021 RESID 639 (R): N 116.325 116.325 116.900 -0.575 RESID 639 (R): HA 3.924 3.924 3.998 -0.074 RESID 639 (R): H 7.510 7.510 7.356 0.154 RESID 640 (R): N 117.904 117.904 117.396 0.508 RESID 640 (R): HA 4.015 4.015 4.047 -0.032 RESID 640 (R): H 7.925 7.925 8.029 -0.104 RESID 641 (Q): N 118.203 118.203 113.810 4.393 RESID 641 (Q): H 8.682 8.682 7.816 0.866 RESID 643 (L): N 119.140 119.140 118.543 0.597 RESID 643 (L): H 7.139 7.139 7.929 -0.790 RESID 644 (E): N 120.140 120.140 118.388 1.752 RESID 644 (E): H 8.849 8.849 8.399 0.450 RESID 645 (V): N 119.330 119.330 121.320 -1.990 RESID 645 (V): HA 3.994 3.994 3.854 0.140 RESID 645 (V): H 7.986 7.986 8.264 -0.278 RESID 646 (F): N 115.458 115.458 119.196 -3.738 RESID 646 (F): HA 4.401 4.401 4.419 -0.018 RESID 646 (F): H 8.027 8.027 8.173 -0.146 RESID 647 (W): N 120.228 120.228 120.472 -0.244 RESID 647 (W): HA 4.580 4.580 4.820 -0.240 RESID 647 (W): H 7.070 7.070 8.450 -1.380 RESID 648 (G): N 108.000 108.000 106.894 1.106 RESID 648 (G): H 8.245 8.245 8.567 -0.322 RESID 649 (Q): N 119.516 119.516 122.990 -3.474 RESID 649 (Q): H 7.682 7.682 7.774 -0.092 RESID 650 (D): N 114.599 114.599 121.603 -7.004 RESID 650 (D): H 7.880 7.880 8.488 -0.608 RESID 651 (H): N 126.820 126.820 120.195 6.625 RESID 651 (H): H 8.968 8.968 8.460 0.508 RESID 652 (K): N 119.747 119.747 118.074 1.673 RESID 652 (K): HA 4.025 4.025 4.029 -0.004 RESID 653 (V): N 120.591 120.591 114.903 5.688 RESID 653 (V): HA 3.810 3.810 3.035 0.775 RESID 653 (V): H 8.290 8.290 7.449 0.841 RESID 654 (D): N 119.962 119.962 117.890 2.072 RESID 654 (D): HA 3.994 3.994 4.125 -0.131 RESID 654 (D): H 7.886 7.886 7.546 0.340 RESID 655 (F): N 123.205 123.205 119.678 3.527 RESID 655 (F): HA 4.460 4.460 4.097 0.363 RESID 655 (F): H 8.357 8.357 7.351 1.006 RESID 656 (I): N 122.329 122.329 117.738 4.591 RESID 656 (I): HA 4.130 4.130 3.828 0.302 RESID 656 (I): H 7.150 7.150 8.237 -1.087 RESID 657 (L): N 123.105 123.105 119.191 3.914 RESID 657 (L): HA 4.402 4.402 4.049 0.353 RESID 657 (L): H 9.010 9.010 7.643 1.367 RESID 658 (Q): N 114.550 114.550 113.860 0.690 RESID 658 (Q): H 6.964 6.964 7.762 -0.798 RESID 659 (R): N 116.034 116.034 117.173 -1.139 RESID 659 (R): H 7.479 7.479 8.276 -0.797 RESID 660 (E): N 117.630 117.630 119.435 -1.805 RESID 660 (E): H 8.835 8.835 8.278 0.557 RESID 662 (Y): N 119.800 119.800 123.873 -4.073 RESID 662 (Y): H 8.221 8.221 8.612 -0.391 RESID 663 (C): N 118.319 118.319 115.976 2.343 RESID 663 (C): HA 4.330 4.330 4.035 0.295 RESID 663 (C): H 8.233 8.233 8.482 -0.249 RESID 664 (R): N 114.391 114.391 118.987 -4.596 RESID 664 (R): HA 4.086 4.086 4.101 -0.015 RESID 664 (R): H 7.268 7.268 8.261 -0.993 RESID 665 (D): N 122.897 122.897 118.270 4.627 RESID 665 (D): HA 4.590 4.590 4.346 0.244 RESID 665 (D): H 8.620 8.620 7.902 0.718 RESID 666 (I): N 116.620 116.620 117.547 -0.927 RESID 666 (I): HA 3.810 3.810 3.872 -0.062 RESID 666 (I): H 6.976 6.976 7.250 -0.274 RESID 667 (N): N 124.762 124.762 120.147 4.615 RESID 667 (N): HA 4.320 4.320 4.451 -0.131 RESID 667 (N): H 7.397 7.397 7.763 -0.366 RESID 668 (Q): N 114.391 114.391 120.521 -6.130 RESID 668 (Q): HA 4.933 4.933 4.607 0.326 RESID 668 (Q): H 7.267 7.267 7.701 -0.434 RESID 669 (L): N 121.387 121.387 120.257 1.130 RESID 669 (L): HA 3.360 3.360 3.967 -0.607 RESID 669 (L): H 8.309 8.309 7.710 0.599 RESID 670 (S): N 112.305 112.305 113.785 -1.480 RESID 670 (S): HA 4.304 4.304 4.196 0.108 RESID 670 (S): H 7.448 7.448 8.823 -1.375 RESID 671 (E): N 120.749 120.749 121.938 -1.189 RESID 671 (E): HA 4.011 4.011 4.010 0.001 RESID 671 (E): H 7.831 7.831 8.497 -0.666 RESID 672 (A): N 119.688 119.688 122.457 -2.769 RESID 672 (A): HA 4.084 4.084 4.453 -0.369 RESID 672 (A): H 7.728 7.728 7.935 -0.207 RESID 673 (L): N 119.258 119.258 119.403 -0.145 RESID 673 (L): HA 3.370 3.370 4.209 -0.839 RESID 673 (L): H 8.166 8.166 8.593 -0.427 RESID 674 (L): N 121.499 121.499 119.623 1.876 RESID 674 (L): HA 3.826 3.826 3.945 -0.119 RESID 674 (L): H 7.780 7.780 7.596 0.184 RESID 675 (S): N 109.742 109.742 115.017 -5.275 RESID 675 (S): HA 4.694 4.694 4.233 0.461 RESID 675 (S): H 8.277 8.277 7.780 0.497 RESID 676 (L): N 121.811 121.811 121.437 0.374 RESID 676 (L): HA 4.045 4.045 4.245 -0.200 RESID 676 (L): H 7.780 7.780 7.825 -0.045 RESID 677 (N): N 122.526 122.526 116.624 5.902 RESID 677 (N): HA 4.805 4.805 4.610 0.195 RESID 677 (N): H 7.710 7.710 7.926 -0.216 N HA C CA CB H RESID 629 (I): 2.495 -0.323 ----- ----- ----- 0.828 RESID 630 (R): -4.816 ----- ----- ----- ----- -0.636 RESID 631 (K): -1.668 ----- ----- ----- ----- 0.162 RESID 632 (T): -3.911 ----- ----- ----- ----- 0.333 RESID 633 (R): 0.831 -0.304 ----- ----- ----- -0.519 RESID 634 (E): 1.191 -0.095 ----- ----- ----- -0.688 RESID 635 (T): 1.134 ----- ----- ----- ----- 0.418 RESID 636 (E): -5.701 -0.099 ----- ----- ----- 0.169 RESID 637 (R): 0.552 -0.238 ----- ----- ----- 0.176 RESID 638 (L): 0.958 -0.548 ----- ----- ----- 0.021 RESID 639 (R): -0.575 -0.074 ----- ----- ----- 0.154 RESID 640 (R): 0.508 -0.032 ----- ----- ----- -0.104 RESID 641 (Q): 4.393 ----- ----- ----- ----- 0.866 RESID 643 (L): 0.597 ----- ----- ----- ----- -0.790 RESID 644 (E): 1.752 ----- ----- ----- ----- 0.450 RESID 645 (V): -1.990 0.140 ----- ----- ----- -0.278 RESID 646 (F): -3.738 -0.018 ----- ----- ----- -0.146 RESID 647 (W): -0.244 -0.240 ----- ----- ----- -1.380 RESID 648 (G): 1.106 ----- ----- ----- ----- -0.322 RESID 649 (Q): -3.474 ----- ----- ----- ----- -0.092 RESID 650 (D): -7.004 ----- ----- ----- ----- -0.608 RESID 651 (H): 6.625 ----- ----- ----- ----- 0.508 RESID 652 (K): 1.673 -0.004 ----- ----- ----- ----- RESID 653 (V): 5.688 0.775 ----- ----- ----- 0.841 RESID 654 (D): 2.072 -0.131 ----- ----- ----- 0.340 RESID 655 (F): 3.527 0.363 ----- ----- ----- 1.006 RESID 656 (I): 4.591 0.302 ----- ----- ----- -1.087 RESID 657 (L): 3.914 0.353 ----- ----- ----- 1.367 RESID 658 (Q): 0.690 ----- ----- ----- ----- -0.798 RESID 659 (R): -1.139 ----- ----- ----- ----- -0.797 RESID 660 (E): -1.805 ----- ----- ----- ----- 0.557 RESID 662 (Y): -4.073 ----- ----- ----- ----- -0.391 RESID 663 (C): 2.343 0.295 ----- ----- ----- -0.249 RESID 664 (R): -4.596 -0.015 ----- ----- ----- -0.993 RESID 665 (D): 4.627 0.244 ----- ----- ----- 0.718 RESID 666 (I): -0.927 -0.062 ----- ----- ----- -0.274 RESID 667 (N): 4.615 -0.131 ----- ----- ----- -0.366 RESID 668 (Q): -6.130 0.326 ----- ----- ----- -0.434 RESID 669 (L): 1.130 -0.607 ----- ----- ----- 0.599 RESID 670 (S): -1.480 0.108 ----- ----- ----- -1.375 RESID 671 (E): -1.189 0.001 ----- ----- ----- -0.666 RESID 672 (A): -2.769 -0.369 ----- ----- ----- -0.207 RESID 673 (L): -0.145 -0.839 ----- ----- ----- -0.427 RESID 674 (L): 1.876 -0.119 ----- ----- ----- 0.184 RESID 675 (S): -5.275 0.461 ----- ----- ----- 0.497 RESID 676 (L): 0.374 -0.200 ----- ----- ----- -0.045 RESID 677 (N): 5.902 0.195 ----- ----- ----- -0.216 DATA CS_STAT_INFO N RMS: 3.331 ppm Count: 48 Average Difference: -0.093 +/- 3.365 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 34 Average Difference: 0.019 +/- 0.323 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 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: 0.625 ppm Count: 47 Average Difference: 0.079 +/- 0.627 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 628 (G): N 113.006 113.006 108.579 4.427 RESID 628 (G): H 8.727 8.727 9.041 -0.314 RESID 629 (I): N 122.730 122.730 117.809 4.921 RESID 629 (I): HA 4.248 4.248 4.416 -0.168 RESID 629 (I): H 8.560 8.560 8.098 0.462 RESID 630 (R): N 119.880 119.880 122.102 -2.222 RESID 630 (R): H 8.029 8.029 7.890 0.139 RESID 631 (K): N 119.040 119.040 124.158 -5.118 RESID 631 (K): H 8.664 8.664 8.732 -0.068 RESID 632 (T): N 109.950 109.950 116.342 -6.392 RESID 632 (T): H 8.376 8.376 7.788 0.588 RESID 633 (R): N 120.950 120.950 120.102 0.848 RESID 633 (R): HA 3.680 3.680 4.007 -0.327 RESID 633 (R): H 8.017 8.017 8.632 -0.615 RESID 634 (E): N 118.201 118.201 116.328 1.873 RESID 634 (E): HA 4.080 4.080 4.221 -0.141 RESID 634 (E): H 7.260 7.260 8.249 -0.989 RESID 635 (T): N 115.274 115.274 114.493 0.781 RESID 635 (T): H 8.137 8.137 7.388 0.749 RESID 636 (E): N 115.301 115.301 120.315 -5.014 RESID 636 (E): HA 4.108 4.108 3.821 0.287 RESID 636 (E): H 8.274 8.274 8.119 0.155 RESID 637 (R): N 120.174 120.174 118.866 1.308 RESID 637 (R): HA 3.759 3.759 4.091 -0.332 RESID 637 (R): H 7.810 7.810 7.601 0.209 RESID 638 (L): N 120.658 120.658 119.435 1.223 RESID 638 (L): HA 3.450 3.450 4.053 -0.603 RESID 638 (L): H 8.170 8.170 7.368 0.802 RESID 639 (R): N 116.325 116.325 119.041 -2.716 RESID 639 (R): HA 3.924 3.924 4.123 -0.199 RESID 639 (R): H 7.510 7.510 7.634 -0.124 RESID 640 (R): N 117.904 117.904 118.445 -0.541 RESID 640 (R): HA 4.015 4.015 3.973 0.042 RESID 640 (R): H 7.925 7.925 7.609 0.316 RESID 641 (Q): N 118.203 118.203 116.339 1.864 RESID 641 (Q): H 8.682 8.682 7.716 0.966 RESID 643 (L): N 119.140 119.140 123.585 -4.445 RESID 643 (L): H 7.139 7.139 8.401 -1.262 RESID 644 (E): N 120.140 120.140 123.965 -3.825 RESID 644 (E): H 8.849 8.849 8.565 0.284 RESID 645 (V): N 119.330 119.330 119.759 -0.429 RESID 645 (V): HA 3.994 3.994 3.835 0.159 RESID 645 (V): H 7.986 7.986 8.445 -0.459 RESID 646 (F): N 115.458 115.458 118.314 -2.856 RESID 646 (F): HA 4.401 4.401 4.361 0.040 RESID 646 (F): H 8.027 8.027 7.939 0.088 RESID 647 (W): N 120.228 120.228 120.269 -0.041 RESID 647 (W): HA 4.580 4.580 4.770 -0.190 RESID 647 (W): H 7.070 7.070 8.478 -1.408 RESID 648 (G): N 108.000 108.000 105.084 2.916 RESID 648 (G): H 8.245 8.245 8.782 -0.537 RESID 649 (Q): N 119.516 119.516 119.554 -0.038 RESID 649 (Q): H 7.682 7.682 7.753 -0.070 RESID 650 (D): N 114.599 114.599 113.815 0.784 RESID 650 (D): H 7.880 7.880 8.308 -0.428 RESID 651 (H): N 126.820 126.820 120.195 6.625 RESID 651 (H): H 8.968 8.968 8.309 0.659 RESID 652 (K): N 119.747 119.747 118.810 0.937 RESID 652 (K): HA 4.025 4.025 3.995 0.030 RESID 653 (V): N 120.591 120.591 115.176 5.415 RESID 653 (V): HA 3.810 3.810 3.703 0.107 RESID 653 (V): H 8.290 8.290 7.264 1.026 RESID 654 (D): N 119.962 119.962 118.269 1.693 RESID 654 (D): HA 3.994 3.994 4.026 -0.032 RESID 654 (D): H 7.886 7.886 7.577 0.309 RESID 655 (F): N 123.205 123.205 119.969 3.236 RESID 655 (F): HA 4.460 4.460 4.093 0.367 RESID 655 (F): H 8.357 8.357 7.172 1.185 RESID 656 (I): N 122.329 122.329 116.687 5.642 RESID 656 (I): HA 4.130 4.130 3.918 0.212 RESID 656 (I): H 7.150 7.150 8.151 -1.001 RESID 657 (L): N 123.105 123.105 119.439 3.666 RESID 657 (L): HA 4.402 4.402 4.342 0.060 RESID 657 (L): H 9.010 9.010 7.445 1.565 RESID 658 (Q): N 114.550 114.550 118.393 -3.843 RESID 658 (Q): H 6.964 6.964 7.343 -0.379 RESID 659 (R): N 116.034 116.034 121.756 -5.722 RESID 659 (R): H 7.479 7.479 8.626 -1.147 RESID 660 (E): N 117.630 117.630 117.537 0.093 RESID 660 (E): H 8.835 8.835 7.526 1.309 RESID 662 (Y): N 119.800 119.800 119.140 0.660 RESID 662 (Y): H 8.221 8.221 8.622 -0.401 RESID 663 (C): N 118.319 118.319 115.815 2.504 RESID 663 (C): HA 4.330 4.330 3.941 0.389 RESID 663 (C): H 8.233 8.233 8.518 -0.285 RESID 664 (R): N 114.391 114.391 119.377 -4.986 RESID 664 (R): HA 4.086 4.086 4.028 0.058 RESID 664 (R): H 7.268 7.268 7.588 -0.320 RESID 665 (D): N 122.897 122.897 119.234 3.663 RESID 665 (D): HA 4.590 4.590 4.359 0.232 RESID 665 (D): H 8.620 8.620 7.889 0.731 RESID 666 (I): N 116.620 116.620 118.777 -2.157 RESID 666 (I): HA 3.810 3.810 3.722 0.088 RESID 666 (I): H 6.976 6.976 7.234 -0.258 RESID 667 (N): N 124.762 124.762 119.943 4.819 RESID 667 (N): HA 4.320 4.320 4.385 -0.065 RESID 667 (N): H 7.397 7.397 7.636 -0.239 RESID 668 (Q): N 114.391 114.391 120.251 -5.860 RESID 668 (Q): HA 4.933 4.933 4.616 0.317 RESID 668 (Q): H 7.267 7.267 7.809 -0.542 RESID 669 (L): N 121.387 121.387 120.472 0.915 RESID 669 (L): HA 3.360 3.360 3.933 -0.573 RESID 669 (L): H 8.309 8.309 7.999 0.310 RESID 670 (S): N 112.305 112.305 113.739 -1.434 RESID 670 (S): HA 4.304 4.304 4.116 0.188 RESID 670 (S): H 7.448 7.448 8.607 -1.159 RESID 671 (E): N 120.749 120.749 120.974 -0.225 RESID 671 (E): HA 4.011 4.011 3.965 0.046 RESID 671 (E): H 7.831 7.831 8.375 -0.544 RESID 672 (A): N 119.688 119.688 122.718 -3.030 RESID 672 (A): HA 4.084 4.084 4.354 -0.270 RESID 672 (A): H 7.728 7.728 8.164 -0.436 RESID 673 (L): N 119.258 119.258 119.231 0.027 RESID 673 (L): HA 3.370 3.370 4.196 -0.826 RESID 673 (L): H 8.166 8.166 8.496 -0.330 RESID 674 (L): N 121.499 121.499 119.616 1.883 RESID 674 (L): HA 3.826 3.826 4.175 -0.349 RESID 674 (L): H 7.780 7.780 7.527 0.253 RESID 675 (S): N 109.742 109.742 114.552 -4.810 RESID 675 (S): HA 4.694 4.694 4.319 0.375 RESID 675 (S): H 8.277 8.277 8.204 0.073 RESID 676 (L): N 121.811 121.811 122.185 -0.374 RESID 676 (L): HA 4.045 4.045 4.170 -0.125 RESID 676 (L): H 7.780 7.780 7.828 -0.048 RESID 677 (N): N 122.526 122.526 116.905 5.621 RESID 677 (N): HA 4.805 4.805 4.529 0.276 RESID 677 (N): H 7.710 7.710 7.874 -0.164 N HA C CA CB H RESID 629 (I): 4.921 -0.168 ----- ----- ----- 0.462 RESID 630 (R): -2.222 ----- ----- ----- ----- 0.139 RESID 631 (K): -5.118 ----- ----- ----- ----- -0.068 RESID 632 (T): -6.392 ----- ----- ----- ----- 0.588 RESID 633 (R): 0.848 -0.327 ----- ----- ----- -0.615 RESID 634 (E): 1.873 -0.141 ----- ----- ----- -0.989 RESID 635 (T): 0.781 ----- ----- ----- ----- 0.749 RESID 636 (E): -5.014 0.287 ----- ----- ----- 0.155 RESID 637 (R): 1.308 -0.332 ----- ----- ----- 0.209 RESID 638 (L): 1.223 -0.603 ----- ----- ----- 0.802 RESID 639 (R): -2.716 -0.199 ----- ----- ----- -0.124 RESID 640 (R): -0.541 0.042 ----- ----- ----- 0.316 RESID 641 (Q): 1.864 ----- ----- ----- ----- 0.966 RESID 643 (L): -4.445 ----- ----- ----- ----- -1.262 RESID 644 (E): -3.825 ----- ----- ----- ----- 0.284 RESID 645 (V): -0.429 0.159 ----- ----- ----- -0.459 RESID 646 (F): -2.856 0.040 ----- ----- ----- 0.088 RESID 647 (W): -0.041 -0.190 ----- ----- ----- -1.408 RESID 648 (G): 2.916 ----- ----- ----- ----- -0.537 RESID 649 (Q): -0.038 ----- ----- ----- ----- -0.070 RESID 650 (D): 0.784 ----- ----- ----- ----- -0.428 RESID 651 (H): 6.625 ----- ----- ----- ----- 0.659 RESID 652 (K): 0.937 0.030 ----- ----- ----- ----- RESID 653 (V): 5.415 0.107 ----- ----- ----- 1.026 RESID 654 (D): 1.693 -0.032 ----- ----- ----- 0.309 RESID 655 (F): 3.236 0.367 ----- ----- ----- 1.185 RESID 656 (I): 5.642 0.212 ----- ----- ----- -1.001 RESID 657 (L): 3.666 0.060 ----- ----- ----- 1.565 RESID 658 (Q): -3.843 ----- ----- ----- ----- -0.379 RESID 659 (R): -5.722 ----- ----- ----- ----- -1.147 RESID 660 (E): 0.093 ----- ----- ----- ----- 1.309 RESID 662 (Y): 0.660 ----- ----- ----- ----- -0.401 RESID 663 (C): 2.504 0.389 ----- ----- ----- -0.285 RESID 664 (R): -4.986 0.058 ----- ----- ----- -0.320 RESID 665 (D): 3.663 0.232 ----- ----- ----- 0.731 RESID 666 (I): -2.157 0.088 ----- ----- ----- -0.258 RESID 667 (N): 4.819 -0.065 ----- ----- ----- -0.239 RESID 668 (Q): -5.860 0.317 ----- ----- ----- -0.542 RESID 669 (L): 0.915 -0.573 ----- ----- ----- 0.310 RESID 670 (S): -1.434 0.188 ----- ----- ----- -1.159 RESID 671 (E): -0.225 0.046 ----- ----- ----- -0.544 RESID 672 (A): -3.030 -0.270 ----- ----- ----- -0.436 RESID 673 (L): 0.027 -0.826 ----- ----- ----- -0.330 RESID 674 (L): 1.883 -0.349 ----- ----- ----- 0.253 RESID 675 (S): -4.810 0.375 ----- ----- ----- 0.073 RESID 676 (L): -0.374 -0.125 ----- ----- ----- -0.048 RESID 677 (N): 5.621 0.276 ----- ----- ----- -0.164 DATA CS_STAT_INFO N RMS: 3.446 ppm Count: 48 Average Difference: -0.047 +/- 3.482 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 34 Average Difference: 0.018 +/- 0.294 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: 0.680 ppm Count: 47 Average Difference: 0.029 +/- 0.687 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 628 (G): N 113.006 113.006 109.550 3.456 RESID 628 (G): H 8.727 8.727 7.994 0.733 RESID 629 (I): N 122.730 122.730 117.674 5.056 RESID 629 (I): HA 4.248 4.248 4.346 -0.098 RESID 629 (I): H 8.560 8.560 8.212 0.348 RESID 630 (R): N 119.880 119.880 125.156 -5.276 RESID 630 (R): H 8.029 8.029 8.783 -0.754 RESID 631 (K): N 119.040 119.040 120.374 -1.334 RESID 631 (K): H 8.664 8.664 8.366 0.298 RESID 632 (T): N 109.950 109.950 113.395 -3.445 RESID 632 (T): H 8.376 8.376 8.099 0.277 RESID 633 (R): N 120.950 120.950 120.687 0.263 RESID 633 (R): HA 3.680 3.680 4.042 -0.362 RESID 633 (R): H 8.017 8.017 8.585 -0.568 RESID 634 (E): N 118.201 118.201 116.749 1.452 RESID 634 (E): HA 4.080 4.080 4.189 -0.109 RESID 634 (E): H 7.260 7.260 8.136 -0.876 RESID 635 (T): N 115.274 115.274 115.341 -0.067 RESID 635 (T): H 8.137 8.137 7.387 0.750 RESID 636 (E): N 115.301 115.301 120.421 -5.120 RESID 636 (E): HA 4.108 4.108 4.347 -0.239 RESID 636 (E): H 8.274 8.274 8.347 -0.073 RESID 637 (R): N 120.174 120.174 119.273 0.901 RESID 637 (R): HA 3.759 3.759 4.183 -0.424 RESID 637 (R): H 7.810 7.810 7.695 0.115 RESID 638 (L): N 120.658 120.658 122.216 -1.558 RESID 638 (L): HA 3.450 3.450 4.165 -0.715 RESID 638 (L): H 8.170 8.170 7.783 0.387 RESID 639 (R): N 116.325 116.325 117.559 -1.234 RESID 639 (R): HA 3.924 3.924 3.849 0.075 RESID 639 (R): H 7.510 7.510 7.615 -0.105 RESID 640 (R): N 117.904 117.904 118.520 -0.616 RESID 640 (R): HA 4.015 4.015 4.169 -0.154 RESID 640 (R): H 7.925 7.925 7.573 0.352 RESID 641 (Q): N 118.203 118.203 116.961 1.242 RESID 641 (Q): H 8.682 8.682 7.925 0.757 RESID 643 (L): N 119.140 119.140 120.932 -1.792 RESID 643 (L): H 7.139 7.139 7.380 -0.241 RESID 644 (E): N 120.140 120.140 120.955 -0.815 RESID 644 (E): H 8.849 8.849 8.422 0.427 RESID 645 (V): N 119.330 119.330 124.755 -5.425 RESID 645 (V): HA 3.994 3.994 3.743 0.251 RESID 645 (V): H 7.986 7.986 8.187 -0.201 RESID 646 (F): N 115.458 115.458 116.932 -1.474 RESID 646 (F): HA 4.401 4.401 4.462 -0.061 RESID 646 (F): H 8.027 8.027 8.052 -0.025 RESID 647 (W): N 120.228 120.228 121.378 -1.150 RESID 647 (W): HA 4.580 4.580 4.531 0.049 RESID 647 (W): H 7.070 7.070 8.400 -1.330 RESID 648 (G): N 108.000 108.000 104.422 3.578 RESID 648 (G): H 8.245 8.245 8.227 0.018 RESID 649 (Q): N 119.516 119.516 118.816 0.700 RESID 649 (Q): H 7.682 7.682 8.401 -0.719 RESID 650 (D): N 114.599 114.599 115.385 -0.786 RESID 650 (D): H 7.880 7.880 8.246 -0.366 RESID 651 (H): N 126.820 126.820 119.576 7.244 RESID 651 (H): H 8.968 8.968 8.283 0.685 RESID 652 (K): N 119.747 119.747 118.840 0.907 RESID 652 (K): HA 4.025 4.025 4.196 -0.171 RESID 653 (V): N 120.591 120.591 117.181 3.410 RESID 653 (V): HA 3.810 3.810 4.867 -1.057 RESID 653 (V): H 8.290 8.290 7.704 0.586 RESID 654 (D): N 119.962 119.962 118.628 1.334 RESID 654 (D): HA 3.994 3.994 4.643 -0.649 RESID 654 (D): H 7.886 7.886 8.000 -0.114 RESID 655 (F): N 123.205 123.205 120.355 2.850 RESID 655 (F): HA 4.460 4.460 4.728 -0.268 RESID 655 (F): H 8.357 8.357 7.465 0.892 RESID 656 (I): N 122.329 122.329 117.967 4.362 RESID 656 (I): HA 4.130 4.130 3.857 0.273 RESID 656 (I): H 7.150 7.150 8.953 -1.803 RESID 657 (L): N 123.105 123.105 121.317 1.788 RESID 657 (L): HA 4.402 4.402 3.857 0.545 RESID 657 (L): H 9.010 9.010 8.268 0.742 RESID 658 (Q): N 114.550 114.550 115.633 -1.083 RESID 658 (Q): H 6.964 6.964 7.856 -0.892 RESID 659 (R): N 116.034 116.034 115.960 0.074 RESID 659 (R): H 7.479 7.479 7.738 -0.259 RESID 660 (E): N 117.630 117.630 117.764 -0.134 RESID 660 (E): H 8.835 8.835 8.530 0.305 RESID 662 (Y): N 119.800 119.800 118.283 1.517 RESID 662 (Y): H 8.221 8.221 8.484 -0.263 RESID 663 (C): N 118.319 118.319 116.381 1.938 RESID 663 (C): HA 4.330 4.330 3.973 0.357 RESID 663 (C): H 8.233 8.233 8.387 -0.154 RESID 664 (R): N 114.391 114.391 119.619 -5.228 RESID 664 (R): HA 4.086 4.086 4.093 -0.007 RESID 664 (R): H 7.268 7.268 7.665 -0.397 RESID 665 (D): N 122.897 122.897 119.893 3.004 RESID 665 (D): HA 4.590 4.590 4.310 0.280 RESID 665 (D): H 8.620 8.620 7.778 0.842 RESID 666 (I): N 116.620 116.620 119.022 -2.402 RESID 666 (I): HA 3.810 3.810 3.755 0.055 RESID 666 (I): H 6.976 6.976 7.319 -0.343 RESID 667 (N): N 124.762 124.762 118.774 5.988 RESID 667 (N): HA 4.320 4.320 4.313 0.007 RESID 667 (N): H 7.397 7.397 7.544 -0.147 RESID 668 (Q): N 114.391 114.391 119.326 -4.935 RESID 668 (Q): HA 4.933 4.933 4.133 0.800 RESID 668 (Q): H 7.267 7.267 7.926 -0.659 RESID 669 (L): N 121.387 121.387 119.922 1.465 RESID 669 (L): HA 3.360 3.360 3.913 -0.553 RESID 669 (L): H 8.309 8.309 7.643 0.666 RESID 670 (S): N 112.305 112.305 113.329 -1.024 RESID 670 (S): HA 4.304 4.304 4.100 0.204 RESID 670 (S): H 7.448 7.448 7.937 -0.489 RESID 671 (E): N 120.749 120.749 121.201 -0.452 RESID 671 (E): HA 4.011 4.011 3.841 0.170 RESID 671 (E): H 7.831 7.831 8.028 -0.197 RESID 672 (A): N 119.688 119.688 122.427 -2.739 RESID 672 (A): HA 4.084 4.084 4.402 -0.318 RESID 672 (A): H 7.728 7.728 6.875 0.853 RESID 673 (L): N 119.258 119.258 118.814 0.444 RESID 673 (L): HA 3.370 3.370 4.130 -0.760 RESID 673 (L): H 8.166 8.166 8.379 -0.213 RESID 674 (L): N 121.499 121.499 119.564 1.935 RESID 674 (L): HA 3.826 3.826 4.219 -0.393 RESID 674 (L): H 7.780 7.780 7.466 0.314 RESID 675 (S): N 109.742 109.742 114.718 -4.976 RESID 675 (S): HA 4.694 4.694 4.317 0.377 RESID 675 (S): H 8.277 8.277 8.419 -0.142 RESID 676 (L): N 121.811 121.811 121.527 0.284 RESID 676 (L): HA 4.045 4.045 4.247 -0.202 RESID 676 (L): H 7.780 7.780 7.668 0.112 RESID 677 (N): N 122.526 122.526 116.833 5.693 RESID 677 (N): HA 4.805 4.805 4.535 0.270 RESID 677 (N): H 7.710 7.710 7.705 0.005 N HA C CA CB H RESID 629 (I): 5.056 -0.098 ----- ----- ----- 0.348 RESID 630 (R): -5.276 ----- ----- ----- ----- -0.754 RESID 631 (K): -1.334 ----- ----- ----- ----- 0.298 RESID 632 (T): -3.445 ----- ----- ----- ----- 0.277 RESID 633 (R): 0.263 -0.362 ----- ----- ----- -0.568 RESID 634 (E): 1.452 -0.109 ----- ----- ----- -0.876 RESID 635 (T): -0.067 ----- ----- ----- ----- 0.750 RESID 636 (E): -5.120 -0.239 ----- ----- ----- -0.073 RESID 637 (R): 0.901 -0.424 ----- ----- ----- 0.115 RESID 638 (L): -1.558 -0.715 ----- ----- ----- 0.387 RESID 639 (R): -1.234 0.075 ----- ----- ----- -0.105 RESID 640 (R): -0.616 -0.154 ----- ----- ----- 0.352 RESID 641 (Q): 1.242 ----- ----- ----- ----- 0.757 RESID 643 (L): -1.792 ----- ----- ----- ----- -0.241 RESID 644 (E): -0.815 ----- ----- ----- ----- 0.427 RESID 645 (V): -5.425 0.251 ----- ----- ----- -0.201 RESID 646 (F): -1.474 -0.061 ----- ----- ----- -0.025 RESID 647 (W): -1.150 0.049 ----- ----- ----- -1.330 RESID 648 (G): 3.578 ----- ----- ----- ----- 0.018 RESID 649 (Q): 0.700 ----- ----- ----- ----- -0.719 RESID 650 (D): -0.786 ----- ----- ----- ----- -0.366 RESID 651 (H): 7.244 ----- ----- ----- ----- 0.685 RESID 652 (K): 0.907 -0.171 ----- ----- ----- ----- RESID 653 (V): 3.410 -1.057 ----- ----- ----- 0.586 RESID 654 (D): 1.334 -0.649 ----- ----- ----- -0.114 RESID 655 (F): 2.850 -0.268 ----- ----- ----- 0.892 RESID 656 (I): 4.362 0.273 ----- ----- ----- -1.803 RESID 657 (L): 1.788 0.545 ----- ----- ----- 0.742 RESID 658 (Q): -1.083 ----- ----- ----- ----- -0.892 RESID 659 (R): 0.074 ----- ----- ----- ----- -0.259 RESID 660 (E): -0.134 ----- ----- ----- ----- 0.305 RESID 662 (Y): 1.517 ----- ----- ----- ----- -0.263 RESID 663 (C): 1.938 0.357 ----- ----- ----- -0.154 RESID 664 (R): -5.228 -0.007 ----- ----- ----- -0.397 RESID 665 (D): 3.004 0.280 ----- ----- ----- 0.842 RESID 666 (I): -2.402 0.055 ----- ----- ----- -0.343 RESID 667 (N): 5.988 0.007 ----- ----- ----- -0.147 RESID 668 (Q): -4.935 0.800 ----- ----- ----- -0.659 RESID 669 (L): 1.465 -0.553 ----- ----- ----- 0.666 RESID 670 (S): -1.024 0.204 ----- ----- ----- -0.489 RESID 671 (E): -0.452 0.170 ----- ----- ----- -0.197 RESID 672 (A): -2.739 -0.318 ----- ----- ----- 0.853 RESID 673 (L): 0.444 -0.760 ----- ----- ----- -0.213 RESID 674 (L): 1.935 -0.393 ----- ----- ----- 0.314 RESID 675 (S): -4.976 0.377 ----- ----- ----- -0.142 RESID 676 (L): 0.284 -0.202 ----- ----- ----- 0.112 RESID 677 (N): 5.693 0.270 ----- ----- ----- 0.005 DATA CS_STAT_INFO N RMS: 3.040 ppm Count: 48 Average Difference: -0.163 +/- 3.067 ppm DATA CS_STAT_INFO HA RMS: 0.434 ppm Count: 34 Average Difference: 0.040 +/- 0.438 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: 0.586 ppm Count: 47 Average Difference: 0.018 +/- 0.592 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 628 (G): N 113.006 113.006 108.002 5.004 RESID 628 (G): H 8.727 8.727 8.361 0.366 RESID 629 (I): N 122.730 122.730 120.159 2.571 RESID 629 (I): HA 4.248 4.248 4.575 -0.327 RESID 629 (I): H 8.560 8.560 7.909 0.651 RESID 630 (R): N 119.880 119.880 124.989 -5.109 RESID 630 (R): H 8.029 8.029 8.627 -0.598 RESID 631 (K): N 119.040 119.040 120.868 -1.828 RESID 631 (K): H 8.664 8.664 8.214 0.450 RESID 632 (T): N 109.950 109.950 113.869 -3.919 RESID 632 (T): H 8.376 8.376 8.236 0.140 RESID 633 (R): N 120.950 120.950 121.328 -0.378 RESID 633 (R): HA 3.680 3.680 3.949 -0.269 RESID 633 (R): H 8.017 8.017 8.740 -0.723 RESID 634 (E): N 118.201 118.201 115.586 2.615 RESID 634 (E): HA 4.080 4.080 4.217 -0.137 RESID 634 (E): H 7.260 7.260 8.423 -1.163 RESID 635 (T): N 115.274 115.274 115.198 0.076 RESID 635 (T): H 8.137 8.137 7.466 0.671 RESID 636 (E): N 115.301 115.301 120.442 -5.141 RESID 636 (E): HA 4.108 4.108 4.286 -0.178 RESID 636 (E): H 8.274 8.274 7.856 0.418 RESID 637 (R): N 120.174 120.174 119.681 0.493 RESID 637 (R): HA 3.759 3.759 4.161 -0.402 RESID 637 (R): H 7.810 7.810 7.455 0.354 RESID 638 (L): N 120.658 120.658 121.439 -0.781 RESID 638 (L): HA 3.450 3.450 4.385 -0.935 RESID 638 (L): H 8.170 8.170 7.789 0.381 RESID 639 (R): N 116.325 116.325 117.955 -1.630 RESID 639 (R): HA 3.924 3.924 4.004 -0.080 RESID 639 (R): H 7.510 7.510 7.341 0.169 RESID 640 (R): N 117.904 117.904 118.482 -0.578 RESID 640 (R): HA 4.015 4.015 4.076 -0.061 RESID 640 (R): H 7.925 7.925 7.576 0.349 RESID 641 (Q): N 118.203 118.203 117.421 0.782 RESID 641 (Q): H 8.682 8.682 7.770 0.912 RESID 643 (L): N 119.140 119.140 117.282 1.858 RESID 643 (L): H 7.139 7.139 7.586 -0.447 RESID 644 (E): N 120.140 120.140 124.120 -3.980 RESID 644 (E): H 8.849 8.849 8.611 0.238 RESID 645 (V): N 119.330 119.330 125.624 -6.294 RESID 645 (V): HA 3.994 3.994 3.762 0.232 RESID 645 (V): H 7.986 7.986 7.975 0.011 RESID 646 (F): N 115.458 115.458 117.638 -2.180 RESID 646 (F): HA 4.401 4.401 4.354 0.047 RESID 646 (F): H 8.027 8.027 8.195 -0.168 RESID 647 (W): N 120.228 120.228 121.052 -0.824 RESID 647 (W): HA 4.580 4.580 4.669 -0.089 RESID 647 (W): H 7.070 7.070 8.386 -1.316 RESID 648 (G): N 108.000 108.000 106.946 1.054 RESID 648 (G): H 8.245 8.245 8.294 -0.049 RESID 649 (Q): N 119.516 119.516 119.550 -0.034 RESID 649 (Q): H 7.682 7.682 7.829 -0.147 RESID 650 (D): N 114.599 114.599 113.406 1.193 RESID 650 (D): H 7.880 7.880 8.572 -0.692 RESID 651 (H): N 126.820 126.820 119.010 7.810 RESID 651 (H): H 8.968 8.968 8.400 0.568 RESID 652 (K): N 119.747 119.747 118.093 1.654 RESID 652 (K): HA 4.025 4.025 4.120 -0.095 RESID 653 (V): N 120.591 120.591 116.397 4.194 RESID 653 (V): HA 3.810 3.810 2.911 0.899 RESID 653 (V): H 8.290 8.290 7.332 0.958 RESID 654 (D): N 119.962 119.962 118.145 1.817 RESID 654 (D): HA 3.994 3.994 4.097 -0.103 RESID 654 (D): H 7.886 7.886 7.722 0.164 RESID 655 (F): N 123.205 123.205 120.428 2.777 RESID 655 (F): HA 4.460 4.460 4.611 -0.151 RESID 655 (F): H 8.357 8.357 7.189 1.168 RESID 656 (I): N 122.329 122.329 118.026 4.303 RESID 656 (I): HA 4.130 4.130 3.833 0.297 RESID 656 (I): H 7.150 7.150 8.474 -1.324 RESID 657 (L): N 123.105 123.105 120.377 2.728 RESID 657 (L): HA 4.402 4.402 4.203 0.199 RESID 657 (L): H 9.010 9.010 7.786 1.224 RESID 658 (Q): N 114.550 114.550 118.944 -4.394 RESID 658 (Q): H 6.964 6.964 7.805 -0.841 RESID 659 (R): N 116.034 116.034 116.284 -0.250 RESID 659 (R): H 7.479 7.479 8.054 -0.575 RESID 660 (E): N 117.630 117.630 119.825 -2.195 RESID 660 (E): H 8.835 8.835 7.706 1.129 RESID 662 (Y): N 119.800 119.800 118.199 1.601 RESID 662 (Y): H 8.221 8.221 8.581 -0.360 RESID 663 (C): N 118.319 118.319 115.990 2.329 RESID 663 (C): HA 4.330 4.330 3.906 0.424 RESID 663 (C): H 8.233 8.233 8.469 -0.236 RESID 664 (R): N 114.391 114.391 119.648 -5.257 RESID 664 (R): HA 4.086 4.086 4.166 -0.080 RESID 664 (R): H 7.268 7.268 7.452 -0.184 RESID 665 (D): N 122.897 122.897 119.398 3.499 RESID 665 (D): HA 4.590 4.590 4.322 0.268 RESID 665 (D): H 8.620 8.620 8.340 0.280 RESID 666 (I): N 116.620 116.620 118.731 -2.111 RESID 666 (I): HA 3.810 3.810 3.835 -0.025 RESID 666 (I): H 6.976 6.976 7.578 -0.602 RESID 667 (N): N 124.762 124.762 119.142 5.620 RESID 667 (N): HA 4.320 4.320 4.340 -0.020 RESID 667 (N): H 7.397 7.397 7.674 -0.277 RESID 668 (Q): N 114.391 114.391 119.533 -5.142 RESID 668 (Q): HA 4.933 4.933 4.470 0.463 RESID 668 (Q): H 7.267 7.267 7.603 -0.336 RESID 669 (L): N 121.387 121.387 120.253 1.134 RESID 669 (L): HA 3.360 3.360 3.971 -0.611 RESID 669 (L): H 8.309 8.309 7.645 0.664 RESID 670 (S): N 112.305 112.305 112.586 -0.281 RESID 670 (S): HA 4.304 4.304 4.258 0.046 RESID 670 (S): H 7.448 7.448 8.726 -1.278 RESID 671 (E): N 120.749 120.749 121.631 -0.882 RESID 671 (E): HA 4.011 4.011 4.033 -0.022 RESID 671 (E): H 7.831 7.831 8.216 -0.385 RESID 672 (A): N 119.688 119.688 122.411 -2.723 RESID 672 (A): HA 4.084 4.084 4.422 -0.338 RESID 672 (A): H 7.728 7.728 7.611 0.117 RESID 673 (L): N 119.258 119.258 119.161 0.097 RESID 673 (L): HA 3.370 3.370 4.146 -0.776 RESID 673 (L): H 8.166 8.166 7.701 0.465 RESID 674 (L): N 121.499 121.499 119.276 2.223 RESID 674 (L): HA 3.826 3.826 4.275 -0.449 RESID 674 (L): H 7.780 7.780 7.657 0.123 RESID 675 (S): N 109.742 109.742 115.722 -5.980 RESID 675 (S): HA 4.694 4.694 4.285 0.408 RESID 675 (S): H 8.277 8.277 8.312 -0.035 RESID 676 (L): N 121.811 121.811 121.775 0.036 RESID 676 (L): HA 4.045 4.045 4.229 -0.184 RESID 676 (L): H 7.780 7.780 8.080 -0.300 RESID 677 (N): N 122.526 122.526 117.228 5.298 RESID 677 (N): HA 4.805 4.805 4.574 0.231 RESID 677 (N): H 7.710 7.710 7.707 0.003 N HA C CA CB H RESID 629 (I): 2.571 -0.327 ----- ----- ----- 0.651 RESID 630 (R): -5.109 ----- ----- ----- ----- -0.598 RESID 631 (K): -1.828 ----- ----- ----- ----- 0.450 RESID 632 (T): -3.919 ----- ----- ----- ----- 0.140 RESID 633 (R): -0.378 -0.269 ----- ----- ----- -0.723 RESID 634 (E): 2.615 -0.137 ----- ----- ----- -1.163 RESID 635 (T): 0.076 ----- ----- ----- ----- 0.671 RESID 636 (E): -5.141 -0.178 ----- ----- ----- 0.418 RESID 637 (R): 0.493 -0.402 ----- ----- ----- 0.354 RESID 638 (L): -0.781 -0.935 ----- ----- ----- 0.381 RESID 639 (R): -1.630 -0.080 ----- ----- ----- 0.169 RESID 640 (R): -0.578 -0.061 ----- ----- ----- 0.349 RESID 641 (Q): 0.782 ----- ----- ----- ----- 0.912 RESID 643 (L): 1.858 ----- ----- ----- ----- -0.447 RESID 644 (E): -3.980 ----- ----- ----- ----- 0.238 RESID 645 (V): -6.294 0.232 ----- ----- ----- 0.011 RESID 646 (F): -2.180 0.047 ----- ----- ----- -0.168 RESID 647 (W): -0.824 -0.089 ----- ----- ----- -1.316 RESID 648 (G): 1.054 ----- ----- ----- ----- -0.049 RESID 649 (Q): -0.034 ----- ----- ----- ----- -0.147 RESID 650 (D): 1.193 ----- ----- ----- ----- -0.692 RESID 651 (H): 7.810 ----- ----- ----- ----- 0.568 RESID 652 (K): 1.654 -0.095 ----- ----- ----- ----- RESID 653 (V): 4.194 0.899 ----- ----- ----- 0.958 RESID 654 (D): 1.817 -0.103 ----- ----- ----- 0.164 RESID 655 (F): 2.777 -0.151 ----- ----- ----- 1.168 RESID 656 (I): 4.303 0.297 ----- ----- ----- -1.324 RESID 657 (L): 2.728 0.199 ----- ----- ----- 1.224 RESID 658 (Q): -4.394 ----- ----- ----- ----- -0.841 RESID 659 (R): -0.250 ----- ----- ----- ----- -0.575 RESID 660 (E): -2.195 ----- ----- ----- ----- 1.129 RESID 662 (Y): 1.601 ----- ----- ----- ----- -0.360 RESID 663 (C): 2.329 0.424 ----- ----- ----- -0.236 RESID 664 (R): -5.257 -0.080 ----- ----- ----- -0.184 RESID 665 (D): 3.499 0.268 ----- ----- ----- 0.280 RESID 666 (I): -2.111 -0.025 ----- ----- ----- -0.602 RESID 667 (N): 5.620 -0.020 ----- ----- ----- -0.277 RESID 668 (Q): -5.142 0.463 ----- ----- ----- -0.336 RESID 669 (L): 1.134 -0.611 ----- ----- ----- 0.664 RESID 670 (S): -0.281 0.046 ----- ----- ----- -1.278 RESID 671 (E): -0.882 -0.022 ----- ----- ----- -0.385 RESID 672 (A): -2.723 -0.338 ----- ----- ----- 0.117 RESID 673 (L): 0.097 -0.776 ----- ----- ----- 0.465 RESID 674 (L): 2.223 -0.449 ----- ----- ----- 0.123 RESID 675 (S): -5.980 0.408 ----- ----- ----- -0.035 RESID 676 (L): 0.036 -0.184 ----- ----- ----- -0.300 RESID 677 (N): 5.298 0.231 ----- ----- ----- 0.003 DATA CS_STAT_INFO N RMS: 3.267 ppm Count: 48 Average Difference: -0.018 +/- 3.302 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 34 Average Difference: 0.051 +/- 0.359 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 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: 0.636 ppm Count: 47 Average Difference: 0.001 +/- 0.643 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 628 (G): N 113.006 113.006 108.282 4.724 RESID 628 (G): H 8.727 8.727 8.012 0.715 RESID 629 (I): N 122.730 122.730 118.226 4.504 RESID 629 (I): HA 4.248 4.248 4.470 -0.222 RESID 629 (I): H 8.560 8.560 8.126 0.434 RESID 630 (R): N 119.880 119.880 122.286 -2.406 RESID 630 (R): H 8.029 8.029 8.551 -0.522 RESID 631 (K): N 119.040 119.040 121.083 -2.043 RESID 631 (K): H 8.664 8.664 8.404 0.260 RESID 632 (T): N 109.950 109.950 113.172 -3.222 RESID 632 (T): H 8.376 8.376 8.135 0.241 RESID 633 (R): N 120.950 120.950 120.378 0.572 RESID 633 (R): HA 3.680 3.680 4.005 -0.325 RESID 633 (R): H 8.017 8.017 8.458 -0.441 RESID 634 (E): N 118.201 118.201 116.169 2.032 RESID 634 (E): HA 4.080 4.080 4.281 -0.201 RESID 634 (E): H 7.260 7.260 8.106 -0.846 RESID 635 (T): N 115.274 115.274 116.059 -0.785 RESID 635 (T): H 8.137 8.137 7.583 0.554 RESID 636 (E): N 115.301 115.301 120.835 -5.534 RESID 636 (E): HA 4.108 4.108 4.073 0.035 RESID 636 (E): H 8.274 8.274 8.206 0.068 RESID 637 (R): N 120.174 120.174 119.355 0.819 RESID 637 (R): HA 3.759 3.759 4.123 -0.364 RESID 637 (R): H 7.810 7.810 7.759 0.051 RESID 638 (L): N 120.658 120.658 119.455 1.203 RESID 638 (L): HA 3.450 3.450 4.014 -0.564 RESID 638 (L): H 8.170 8.170 7.613 0.557 RESID 639 (R): N 116.325 116.325 118.873 -2.548 RESID 639 (R): HA 3.924 3.924 4.082 -0.158 RESID 639 (R): H 7.510 7.510 7.747 -0.237 RESID 640 (R): N 117.904 117.904 118.206 -0.302 RESID 640 (R): HA 4.015 4.015 4.210 -0.195 RESID 640 (R): H 7.925 7.925 8.058 -0.133 RESID 641 (Q): N 118.203 118.203 117.926 0.277 RESID 641 (Q): H 8.682 8.682 7.817 0.865 RESID 643 (L): N 119.140 119.140 120.612 -1.472 RESID 643 (L): H 7.139 7.139 7.549 -0.410 RESID 644 (E): N 120.140 120.140 118.425 1.715 RESID 644 (E): H 8.849 8.849 8.512 0.337 RESID 645 (V): N 119.330 119.330 121.012 -1.682 RESID 645 (V): HA 3.994 3.994 3.828 0.166 RESID 645 (V): H 7.986 7.986 8.352 -0.366 RESID 646 (F): N 115.458 115.458 118.671 -3.213 RESID 646 (F): HA 4.401 4.401 4.476 -0.075 RESID 646 (F): H 8.027 8.027 7.721 0.306 RESID 647 (W): N 120.228 120.228 121.581 -1.353 RESID 647 (W): HA 4.580 4.580 4.780 -0.200 RESID 647 (W): H 7.070 7.070 8.391 -1.321 RESID 648 (G): N 108.000 108.000 104.723 3.277 RESID 648 (G): H 8.245 8.245 8.165 0.080 RESID 649 (Q): N 119.516 119.516 121.119 -1.603 RESID 649 (Q): H 7.682 7.682 7.375 0.307 RESID 650 (D): N 114.599 114.599 125.026 -10.427 RESID 650 (D): H 7.880 7.880 8.695 -0.815 RESID 651 (H): N 126.820 126.820 118.371 8.449 RESID 651 (H): H 8.968 8.968 8.360 0.608 RESID 652 (K): N 119.747 119.747 117.826 1.921 RESID 652 (K): HA 4.025 4.025 4.048 -0.023 RESID 653 (V): N 120.591 120.591 115.886 4.705 RESID 653 (V): HA 3.810 3.810 3.589 0.221 RESID 653 (V): H 8.290 8.290 7.687 0.603 RESID 654 (D): N 119.962 119.962 119.509 0.453 RESID 654 (D): HA 3.994 3.994 4.775 -0.781 RESID 654 (D): H 7.886 7.886 8.299 -0.413 RESID 655 (F): N 123.205 123.205 120.307 2.898 RESID 655 (F): HA 4.460 4.460 4.144 0.316 RESID 655 (F): H 8.357 8.357 7.338 1.019 RESID 656 (I): N 122.329 122.329 117.677 4.652 RESID 656 (I): HA 4.130 4.130 3.804 0.326 RESID 656 (I): H 7.150 7.150 8.643 -1.493 RESID 657 (L): N 123.105 123.105 119.877 3.228 RESID 657 (L): HA 4.402 4.402 4.116 0.286 RESID 657 (L): H 9.010 9.010 7.590 1.420 RESID 658 (Q): N 114.550 114.550 116.519 -1.969 RESID 658 (Q): H 6.964 6.964 7.604 -0.640 RESID 659 (R): N 116.034 116.034 118.869 -2.835 RESID 659 (R): H 7.479 7.479 7.499 -0.020 RESID 660 (E): N 117.630 117.630 119.445 -1.815 RESID 660 (E): H 8.835 8.835 8.572 0.263 RESID 662 (Y): N 119.800 119.800 120.517 -0.717 RESID 662 (Y): H 8.221 8.221 8.629 -0.408 RESID 663 (C): N 118.319 118.319 116.702 1.617 RESID 663 (C): HA 4.330 4.330 3.985 0.345 RESID 663 (C): H 8.233 8.233 8.451 -0.218 RESID 664 (R): N 114.391 114.391 118.551 -4.160 RESID 664 (R): HA 4.086 4.086 4.108 -0.022 RESID 664 (R): H 7.268 7.268 8.181 -0.913 RESID 665 (D): N 122.897 122.897 119.261 3.636 RESID 665 (D): HA 4.590 4.590 4.346 0.244 RESID 665 (D): H 8.620 8.620 7.571 1.049 RESID 666 (I): N 116.620 116.620 118.896 -2.276 RESID 666 (I): HA 3.810 3.810 3.769 0.041 RESID 666 (I): H 6.976 6.976 7.361 -0.385 RESID 667 (N): N 124.762 124.762 119.137 5.625 RESID 667 (N): HA 4.320 4.320 4.300 0.020 RESID 667 (N): H 7.397 7.397 7.659 -0.262 RESID 668 (Q): N 114.391 114.391 119.478 -5.087 RESID 668 (Q): HA 4.933 4.933 3.799 1.134 RESID 668 (Q): H 7.267 7.267 7.625 -0.358 RESID 669 (L): N 121.387 121.387 121.096 0.291 RESID 669 (L): HA 3.360 3.360 3.770 -0.410 RESID 669 (L): H 8.309 8.309 7.540 0.769 RESID 670 (S): N 112.305 112.305 112.751 -0.446 RESID 670 (S): HA 4.304 4.304 4.128 0.176 RESID 670 (S): H 7.448 7.448 8.596 -1.148 RESID 671 (E): N 120.749 120.749 120.938 -0.189 RESID 671 (E): HA 4.011 4.011 3.948 0.063 RESID 671 (E): H 7.831 7.831 7.873 -0.042 RESID 672 (A): N 119.688 119.688 122.160 -2.472 RESID 672 (A): HA 4.084 4.084 3.591 0.493 RESID 672 (A): H 7.728 7.728 6.592 1.136 RESID 673 (L): N 119.258 119.258 118.608 0.650 RESID 673 (L): HA 3.370 3.370 4.036 -0.666 RESID 673 (L): H 8.166 8.166 8.399 -0.233 RESID 674 (L): N 121.499 121.499 119.514 1.985 RESID 674 (L): HA 3.826 3.826 4.225 -0.399 RESID 674 (L): H 7.780 7.780 7.460 0.320 RESID 675 (S): N 109.742 109.742 114.800 -5.058 RESID 675 (S): HA 4.694 4.694 4.356 0.338 RESID 675 (S): H 8.277 8.277 8.484 -0.207 RESID 676 (L): N 121.811 121.811 121.970 -0.159 RESID 676 (L): HA 4.045 4.045 4.180 -0.135 RESID 676 (L): H 7.780 7.780 7.751 0.029 RESID 677 (N): N 122.526 122.526 117.269 5.257 RESID 677 (N): HA 4.805 4.805 4.529 0.276 RESID 677 (N): H 7.710 7.710 7.717 -0.007 N HA C CA CB H RESID 629 (I): 4.504 -0.222 ----- ----- ----- 0.434 RESID 630 (R): -2.406 ----- ----- ----- ----- -0.522 RESID 631 (K): -2.043 ----- ----- ----- ----- 0.260 RESID 632 (T): -3.222 ----- ----- ----- ----- 0.241 RESID 633 (R): 0.572 -0.325 ----- ----- ----- -0.441 RESID 634 (E): 2.032 -0.201 ----- ----- ----- -0.846 RESID 635 (T): -0.785 ----- ----- ----- ----- 0.554 RESID 636 (E): -5.534 0.035 ----- ----- ----- 0.068 RESID 637 (R): 0.819 -0.364 ----- ----- ----- 0.051 RESID 638 (L): 1.203 -0.564 ----- ----- ----- 0.557 RESID 639 (R): -2.548 -0.158 ----- ----- ----- -0.237 RESID 640 (R): -0.302 -0.195 ----- ----- ----- -0.133 RESID 641 (Q): 0.277 ----- ----- ----- ----- 0.865 RESID 643 (L): -1.472 ----- ----- ----- ----- -0.410 RESID 644 (E): 1.715 ----- ----- ----- ----- 0.337 RESID 645 (V): -1.682 0.166 ----- ----- ----- -0.366 RESID 646 (F): -3.213 -0.075 ----- ----- ----- 0.306 RESID 647 (W): -1.353 -0.200 ----- ----- ----- -1.321 RESID 648 (G): 3.277 ----- ----- ----- ----- 0.080 RESID 649 (Q): -1.603 ----- ----- ----- ----- 0.307 RESID 650 (D): -10.427 ----- ----- ----- ----- -0.815 RESID 651 (H): 8.449 ----- ----- ----- ----- 0.608 RESID 652 (K): 1.921 -0.023 ----- ----- ----- ----- RESID 653 (V): 4.705 0.221 ----- ----- ----- 0.603 RESID 654 (D): 0.453 -0.781 ----- ----- ----- -0.413 RESID 655 (F): 2.898 0.316 ----- ----- ----- 1.019 RESID 656 (I): 4.652 0.326 ----- ----- ----- -1.493 RESID 657 (L): 3.228 0.286 ----- ----- ----- 1.420 RESID 658 (Q): -1.969 ----- ----- ----- ----- -0.640 RESID 659 (R): -2.835 ----- ----- ----- ----- -0.020 RESID 660 (E): -1.815 ----- ----- ----- ----- 0.263 RESID 662 (Y): -0.717 ----- ----- ----- ----- -0.408 RESID 663 (C): 1.617 0.345 ----- ----- ----- -0.218 RESID 664 (R): -4.160 -0.022 ----- ----- ----- -0.913 RESID 665 (D): 3.636 0.244 ----- ----- ----- 1.049 RESID 666 (I): -2.276 0.041 ----- ----- ----- -0.385 RESID 667 (N): 5.625 0.020 ----- ----- ----- -0.262 RESID 668 (Q): -5.087 1.134 ----- ----- ----- -0.358 RESID 669 (L): 0.291 -0.410 ----- ----- ----- 0.769 RESID 670 (S): -0.446 0.176 ----- ----- ----- -1.148 RESID 671 (E): -0.189 0.063 ----- ----- ----- -0.042 RESID 672 (A): -2.472 0.493 ----- ----- ----- 1.136 RESID 673 (L): 0.650 -0.666 ----- ----- ----- -0.233 RESID 674 (L): 1.985 -0.399 ----- ----- ----- 0.320 RESID 675 (S): -5.058 0.338 ----- ----- ----- -0.207 RESID 676 (L): -0.159 -0.135 ----- ----- ----- 0.029 RESID 677 (N): 5.257 0.276 ----- ----- ----- -0.007 DATA CS_STAT_INFO N RMS: 3.425 ppm Count: 48 Average Difference: -0.015 +/- 3.461 ppm DATA CS_STAT_INFO HA RMS: 0.398 ppm Count: 34 Average Difference: -0.032 +/- 0.402 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: 0.636 ppm Count: 47 Average Difference: -0.003 +/- 0.643 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 628 (G): N 113.006 113.006 108.907 4.099 RESID 628 (G): H 8.727 8.727 8.604 0.123 RESID 629 (I): N 122.730 122.730 120.440 2.290 RESID 629 (I): HA 4.248 4.248 4.488 -0.240 RESID 629 (I): H 8.560 8.560 7.978 0.582 RESID 630 (R): N 119.880 119.880 128.536 -8.656 RESID 630 (R): H 8.029 8.029 8.582 -0.553 RESID 631 (K): N 119.040 119.040 125.176 -6.136 RESID 631 (K): H 8.664 8.664 8.395 0.269 RESID 632 (T): N 109.950 109.950 117.336 -7.386 RESID 632 (T): H 8.376 8.376 8.735 -0.359 RESID 633 (R): N 120.950 120.950 120.016 0.934 RESID 633 (R): HA 3.680 3.680 3.950 -0.270 RESID 633 (R): H 8.017 8.017 8.489 -0.472 RESID 634 (E): N 118.201 118.201 115.699 2.502 RESID 634 (E): HA 4.080 4.080 4.223 -0.143 RESID 634 (E): H 7.260 7.260 7.989 -0.729 RESID 635 (T): N 115.274 115.274 114.039 1.235 RESID 635 (T): H 8.137 8.137 8.086 0.051 RESID 636 (E): N 115.301 115.301 120.191 -4.890 RESID 636 (E): HA 4.108 4.108 3.852 0.256 RESID 636 (E): H 8.274 8.274 8.170 0.104 RESID 637 (R): N 120.174 120.174 119.065 1.109 RESID 637 (R): HA 3.759 3.759 4.050 -0.291 RESID 637 (R): H 7.810 7.810 7.701 0.109 RESID 638 (L): N 120.658 120.658 119.895 0.763 RESID 638 (L): HA 3.450 3.450 4.008 -0.558 RESID 638 (L): H 8.170 8.170 7.553 0.617 RESID 639 (R): N 116.325 116.325 118.877 -2.552 RESID 639 (R): HA 3.924 3.924 4.008 -0.084 RESID 639 (R): H 7.510 7.510 7.368 0.142 RESID 640 (R): N 117.904 117.904 117.799 0.105 RESID 640 (R): HA 4.015 4.015 4.096 -0.081 RESID 640 (R): H 7.925 7.925 8.153 -0.228 RESID 641 (Q): N 118.203 118.203 117.823 0.380 RESID 641 (Q): H 8.682 8.682 7.840 0.842 RESID 643 (L): N 119.140 119.140 121.278 -2.138 RESID 643 (L): H 7.139 7.139 7.951 -0.812 RESID 644 (E): N 120.140 120.140 118.224 1.916 RESID 644 (E): H 8.849 8.849 8.186 0.663 RESID 645 (V): N 119.330 119.330 118.065 1.265 RESID 645 (V): HA 3.994 3.994 3.860 0.134 RESID 645 (V): H 7.986 7.986 8.111 -0.125 RESID 646 (F): N 115.458 115.458 118.625 -3.167 RESID 646 (F): HA 4.401 4.401 4.455 -0.054 RESID 646 (F): H 8.027 8.027 7.972 0.055 RESID 647 (W): N 120.228 120.228 120.518 -0.290 RESID 647 (W): HA 4.580 4.580 4.737 -0.157 RESID 647 (W): H 7.070 7.070 8.286 -1.216 RESID 648 (G): N 108.000 108.000 106.311 1.689 RESID 648 (G): H 8.245 8.245 8.667 -0.422 RESID 649 (Q): N 119.516 119.516 120.322 -0.806 RESID 649 (Q): H 7.682 7.682 7.494 0.188 RESID 650 (D): N 114.599 114.599 124.452 -9.853 RESID 650 (D): H 7.880 7.880 8.769 -0.889 RESID 651 (H): N 126.820 126.820 117.293 9.527 RESID 651 (H): H 8.968 8.968 8.241 0.727 RESID 652 (K): N 119.747 119.747 118.824 0.923 RESID 652 (K): HA 4.025 4.025 3.998 0.027 RESID 653 (V): N 120.591 120.591 116.805 3.786 RESID 653 (V): HA 3.810 3.810 3.721 0.089 RESID 653 (V): H 8.290 8.290 7.721 0.569 RESID 654 (D): N 119.962 119.962 118.530 1.432 RESID 654 (D): HA 3.994 3.994 4.102 -0.108 RESID 654 (D): H 7.886 7.886 7.581 0.305 RESID 655 (F): N 123.205 123.205 119.180 4.025 RESID 655 (F): HA 4.460 4.460 4.134 0.326 RESID 655 (F): H 8.357 8.357 7.178 1.179 RESID 656 (I): N 122.329 122.329 117.652 4.677 RESID 656 (I): HA 4.130 4.130 3.952 0.178 RESID 656 (I): H 7.150 7.150 8.327 -1.177 RESID 657 (L): N 123.105 123.105 119.685 3.420 RESID 657 (L): HA 4.402 4.402 4.253 0.149 RESID 657 (L): H 9.010 9.010 7.609 1.401 RESID 658 (Q): N 114.550 114.550 119.015 -4.465 RESID 658 (Q): H 6.964 6.964 7.449 -0.485 RESID 659 (R): N 116.034 116.034 119.716 -3.682 RESID 659 (R): H 7.479 7.479 8.427 -0.948 RESID 660 (E): N 117.630 117.630 118.627 -0.997 RESID 660 (E): H 8.835 8.835 7.716 1.119 RESID 662 (Y): N 119.800 119.800 118.356 1.444 RESID 662 (Y): H 8.221 8.221 8.533 -0.312 RESID 663 (C): N 118.319 118.319 116.266 2.053 RESID 663 (C): HA 4.330 4.330 3.973 0.357 RESID 663 (C): H 8.233 8.233 8.434 -0.201 RESID 664 (R): N 114.391 114.391 119.409 -5.018 RESID 664 (R): HA 4.086 4.086 4.093 -0.007 RESID 664 (R): H 7.268 7.268 8.094 -0.826 RESID 665 (D): N 122.897 122.897 119.051 3.846 RESID 665 (D): HA 4.590 4.590 4.336 0.254 RESID 665 (D): H 8.620 8.620 8.217 0.403 RESID 666 (I): N 116.620 116.620 115.978 0.642 RESID 666 (I): HA 3.810 3.810 3.878 -0.068 RESID 666 (I): H 6.976 6.976 7.536 -0.560 RESID 667 (N): N 124.762 124.762 120.411 4.351 RESID 667 (N): HA 4.320 4.320 4.431 -0.111 RESID 667 (N): H 7.397 7.397 7.707 -0.310 RESID 668 (Q): N 114.391 114.391 119.812 -5.421 RESID 668 (Q): HA 4.933 4.933 4.538 0.395 RESID 668 (Q): H 7.267 7.267 7.623 -0.356 RESID 669 (L): N 121.387 121.387 120.426 0.961 RESID 669 (L): HA 3.360 3.360 3.993 -0.633 RESID 669 (L): H 8.309 8.309 7.702 0.607 RESID 670 (S): N 112.305 112.305 112.800 -0.495 RESID 670 (S): HA 4.304 4.304 4.228 0.076 RESID 670 (S): H 7.448 7.448 8.798 -1.350 RESID 671 (E): N 120.749 120.749 121.373 -0.624 RESID 671 (E): HA 4.011 4.011 4.054 -0.043 RESID 671 (E): H 7.831 7.831 8.180 -0.349 RESID 672 (A): N 119.688 119.688 122.796 -3.108 RESID 672 (A): HA 4.084 4.084 4.269 -0.185 RESID 672 (A): H 7.728 7.728 7.831 -0.103 RESID 673 (L): N 119.258 119.258 119.201 0.057 RESID 673 (L): HA 3.370 3.370 4.134 -0.764 RESID 673 (L): H 8.166 8.166 8.437 -0.271 RESID 674 (L): N 121.499 121.499 119.897 1.602 RESID 674 (L): HA 3.826 3.826 4.232 -0.406 RESID 674 (L): H 7.780 7.780 7.575 0.205 RESID 675 (S): N 109.742 109.742 114.624 -4.882 RESID 675 (S): HA 4.694 4.694 4.324 0.370 RESID 675 (S): H 8.277 8.277 8.147 0.130 RESID 676 (L): N 121.811 121.811 121.926 -0.115 RESID 676 (L): HA 4.045 4.045 4.233 -0.188 RESID 676 (L): H 7.780 7.780 7.904 -0.124 RESID 677 (N): N 122.526 122.526 116.951 5.575 RESID 677 (N): HA 4.805 4.805 4.550 0.255 RESID 677 (N): H 7.710 7.710 7.845 -0.135 N HA C CA CB H RESID 629 (I): 2.290 -0.240 ----- ----- ----- 0.582 RESID 630 (R): -8.656 ----- ----- ----- ----- -0.553 RESID 631 (K): -6.136 ----- ----- ----- ----- 0.269 RESID 632 (T): -7.386 ----- ----- ----- ----- -0.359 RESID 633 (R): 0.934 -0.270 ----- ----- ----- -0.472 RESID 634 (E): 2.502 -0.143 ----- ----- ----- -0.729 RESID 635 (T): 1.235 ----- ----- ----- ----- 0.051 RESID 636 (E): -4.890 0.256 ----- ----- ----- 0.104 RESID 637 (R): 1.109 -0.291 ----- ----- ----- 0.109 RESID 638 (L): 0.763 -0.558 ----- ----- ----- 0.617 RESID 639 (R): -2.552 -0.084 ----- ----- ----- 0.142 RESID 640 (R): 0.105 -0.081 ----- ----- ----- -0.228 RESID 641 (Q): 0.380 ----- ----- ----- ----- 0.842 RESID 643 (L): -2.138 ----- ----- ----- ----- -0.812 RESID 644 (E): 1.916 ----- ----- ----- ----- 0.663 RESID 645 (V): 1.265 0.134 ----- ----- ----- -0.125 RESID 646 (F): -3.167 -0.054 ----- ----- ----- 0.055 RESID 647 (W): -0.290 -0.157 ----- ----- ----- -1.216 RESID 648 (G): 1.689 ----- ----- ----- ----- -0.422 RESID 649 (Q): -0.806 ----- ----- ----- ----- 0.188 RESID 650 (D): -9.853 ----- ----- ----- ----- -0.889 RESID 651 (H): 9.527 ----- ----- ----- ----- 0.727 RESID 652 (K): 0.923 0.027 ----- ----- ----- ----- RESID 653 (V): 3.786 0.089 ----- ----- ----- 0.569 RESID 654 (D): 1.432 -0.108 ----- ----- ----- 0.305 RESID 655 (F): 4.025 0.326 ----- ----- ----- 1.179 RESID 656 (I): 4.677 0.178 ----- ----- ----- -1.177 RESID 657 (L): 3.420 0.149 ----- ----- ----- 1.401 RESID 658 (Q): -4.465 ----- ----- ----- ----- -0.485 RESID 659 (R): -3.682 ----- ----- ----- ----- -0.948 RESID 660 (E): -0.997 ----- ----- ----- ----- 1.119 RESID 662 (Y): 1.444 ----- ----- ----- ----- -0.312 RESID 663 (C): 2.053 0.357 ----- ----- ----- -0.201 RESID 664 (R): -5.018 -0.007 ----- ----- ----- -0.826 RESID 665 (D): 3.846 0.254 ----- ----- ----- 0.403 RESID 666 (I): 0.642 -0.068 ----- ----- ----- -0.560 RESID 667 (N): 4.351 -0.111 ----- ----- ----- -0.310 RESID 668 (Q): -5.421 0.395 ----- ----- ----- -0.356 RESID 669 (L): 0.961 -0.633 ----- ----- ----- 0.607 RESID 670 (S): -0.495 0.076 ----- ----- ----- -1.350 RESID 671 (E): -0.624 -0.043 ----- ----- ----- -0.349 RESID 672 (A): -3.108 -0.185 ----- ----- ----- -0.103 RESID 673 (L): 0.057 -0.764 ----- ----- ----- -0.271 RESID 674 (L): 1.602 -0.406 ----- ----- ----- 0.205 RESID 675 (S): -4.882 0.370 ----- ----- ----- 0.130 RESID 676 (L): -0.115 -0.188 ----- ----- ----- -0.124 RESID 677 (N): 5.575 0.255 ----- ----- ----- -0.135 DATA CS_STAT_INFO N RMS: 3.837 ppm Count: 48 Average Difference: 0.168 +/- 3.874 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 34 Average Difference: 0.030 +/- 0.288 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: 0.627 ppm Count: 47 Average Difference: 0.062 +/- 0.631 ppm