For BMRB entry 17932: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 717 (L): N 123.186 123.186 120.714 2.472 RESID 717 (L): HA 4.300 4.300 4.515 -0.215 RESID 717 (L): H 8.121 8.121 7.838 0.283 RESID 718 (L): N 123.575 123.575 115.357 8.218 RESID 718 (L): HA 4.350 4.350 4.580 -0.230 RESID 718 (L): H 8.189 8.189 8.281 -0.092 RESID 719 (I): N 121.952 121.952 114.878 7.074 RESID 719 (I): HA 4.263 4.263 4.181 0.082 RESID 719 (I): H 8.079 8.079 8.436 -0.357 RESID 720 (T): N 118.098 118.098 113.166 4.932 RESID 720 (T): HA 4.359 4.359 3.734 0.625 RESID 720 (T): H 8.296 8.296 8.340 -0.044 RESID 721 (I): N 122.588 122.588 115.339 7.249 RESID 721 (I): HA 4.033 4.033 4.277 -0.244 RESID 721 (I): H 8.156 8.156 8.080 0.076 RESID 722 (H): N 122.251 122.251 119.315 2.936 RESID 722 (H): HA 4.561 4.561 4.503 0.058 RESID 722 (H): H 8.346 8.346 8.320 0.026 RESID 723 (D): N 120.954 120.954 117.803 3.151 RESID 723 (D): HA 4.552 4.552 2.484 2.068 RESID 723 (D): H 8.155 8.155 8.439 -0.284 RESID 724 (R): N 121.468 121.468 115.757 5.711 RESID 724 (R): HA 4.186 4.186 4.729 -0.543 RESID 724 (R): H 8.322 8.322 7.233 1.089 RESID 725 (K): N 121.800 121.800 120.959 0.841 RESID 725 (K): HA 4.173 4.173 4.066 0.107 RESID 725 (K): H 8.382 8.382 7.509 0.873 RESID 726 (E): N 120.681 120.681 117.107 3.574 RESID 726 (E): HA 4.145 4.145 4.411 -0.266 RESID 726 (E): H 8.323 8.323 7.542 0.781 RESID 727 (F): N 120.355 120.355 117.560 2.795 RESID 727 (F): HA 4.486 4.486 4.093 0.393 RESID 727 (F): H 8.151 8.151 7.318 0.833 RESID 728 (A): N 123.526 123.526 122.213 1.313 RESID 728 (A): HA 4.190 4.190 4.274 -0.084 RESID 728 (A): H 8.114 8.114 7.465 0.649 RESID 729 (K): N 119.476 119.476 116.257 3.219 RESID 729 (K): HA 4.151 4.151 4.508 -0.357 RESID 729 (K): H 7.957 7.957 7.525 0.432 RESID 730 (F): N 120.504 120.504 113.280 7.224 RESID 730 (F): HA 4.451 4.451 4.407 0.044 RESID 730 (F): H 8.040 8.040 7.598 0.442 RESID 731 (E): N 120.883 120.883 115.824 5.059 RESID 731 (E): HA 4.031 4.031 3.633 0.398 RESID 731 (E): H 8.281 8.281 8.573 -0.292 RESID 732 (E): N 120.686 120.686 119.247 1.439 RESID 732 (E): HA 4.039 4.039 4.248 -0.209 RESID 732 (E): H 8.222 8.222 8.108 0.114 RESID 733 (E): N 121.278 121.278 118.439 2.839 RESID 733 (E): HA 4.080 4.080 4.652 -0.572 RESID 733 (E): H 8.202 8.202 8.383 -0.181 RESID 734 (R): N 120.498 120.498 120.913 -0.415 RESID 734 (R): HA 4.042 4.042 4.161 -0.119 RESID 734 (R): H 8.102 8.102 9.057 -0.955 RESID 735 (A): N 123.267 123.267 119.453 3.814 RESID 735 (A): HA 4.160 4.160 4.356 -0.196 RESID 735 (A): H 7.934 7.934 8.038 -0.104 RESID 736 (R): N 118.979 118.979 115.209 3.770 RESID 736 (R): HA 4.111 4.111 3.965 0.146 RESID 736 (R): H 7.926 7.926 7.778 0.148 RESID 737 (A): N 122.585 122.585 120.947 1.638 RESID 737 (A): HA 4.160 4.160 3.871 0.289 RESID 737 (A): H 7.944 7.944 9.569 -1.625 RESID 738 (K): N 118.696 118.696 118.252 0.444 RESID 738 (K): HA 4.077 4.077 3.597 0.480 RESID 738 (K): H 7.875 7.875 7.969 -0.094 RESID 739 (W): N 120.356 120.356 116.440 3.916 RESID 739 (W): HA 4.631 4.631 4.498 0.133 RESID 739 (W): H 7.851 7.851 6.963 0.888 RESID 740 (D): N 121.704 121.704 117.900 3.804 RESID 740 (D): HA 4.626 4.626 4.271 0.355 RESID 740 (D): H 8.186 8.186 9.307 -1.121 RESID 741 (T): N 113.983 113.983 108.759 5.224 RESID 741 (T): HA 4.579 4.579 4.425 0.154 RESID 741 (T): H 7.981 7.981 8.447 -0.466 RESID 742 (A): N 124.742 124.742 121.433 3.309 RESID 742 (A): HA 4.191 4.191 4.257 -0.066 RESID 742 (A): H 8.158 8.158 8.128 0.030 RESID 743 (N): N 116.202 116.202 115.605 0.597 RESID 743 (N): HA 4.600 4.600 4.814 -0.214 RESID 743 (N): H 8.103 8.103 7.982 0.121 RESID 744 (N): N 119.857 119.857 118.998 0.859 RESID 744 (N): HA 4.886 4.886 5.262 -0.376 RESID 744 (N): H 8.095 8.095 8.014 0.081 RESID 745 (P): HA 4.346 4.346 4.347 -0.001 RESID 749 (E): N 121.972 121.972 121.133 0.839 RESID 749 (E): HA 4.174 4.174 4.310 -0.136 RESID 749 (E): H 8.331 8.331 8.247 0.084 RESID 750 (A): N 125.344 125.344 122.016 3.328 RESID 750 (A): HA 4.325 4.325 4.600 -0.275 RESID 750 (A): H 8.406 8.406 7.993 0.413 RESID 751 (T): N 112.838 112.838 116.257 -3.419 RESID 751 (T): HA 4.328 4.328 4.821 -0.492 RESID 751 (T): H 8.089 8.089 8.120 -0.031 RESID 752 (S): N 117.970 117.970 120.272 -2.302 RESID 752 (S): HA 4.490 4.490 4.927 -0.437 RESID 752 (S): H 8.272 8.272 8.594 -0.322 RESID 753 (T): N 115.676 115.676 115.105 0.571 RESID 753 (T): HA 4.333 4.333 5.266 -0.933 RESID 753 (T): H 8.090 8.090 8.371 -0.281 RESID 754 (F): N 122.160 122.160 122.291 -0.131 RESID 754 (F): HA 4.713 4.713 4.959 -0.246 RESID 754 (F): H 8.187 8.187 9.363 -1.176 RESID 755 (T): N 115.583 115.583 113.975 1.608 RESID 755 (T): HA 4.265 4.265 3.680 0.585 RESID 755 (T): H 8.015 8.015 7.449 0.566 RESID 756 (N): N 121.324 121.324 118.075 3.249 RESID 756 (N): HA 4.753 4.753 4.658 0.095 RESID 756 (N): H 8.340 8.340 8.259 0.081 RESID 757 (I): N 121.251 121.251 113.503 7.748 RESID 757 (I): HA 4.176 4.176 4.499 -0.323 RESID 757 (I): H 8.076 8.076 7.594 0.482 RESID 758 (T): N 118.250 118.250 120.208 -1.958 RESID 758 (T): HA 4.264 4.264 4.297 -0.033 RESID 758 (T): H 8.140 8.140 8.523 -0.383 RESID 759 (Y): N 123.728 123.728 124.919 -1.191 RESID 759 (Y): HA 4.528 4.528 4.622 -0.094 RESID 759 (Y): H 8.233 8.233 6.653 1.580 RESID 760 (R): N 124.423 124.423 118.416 6.007 RESID 760 (R): HA 4.241 4.241 4.489 -0.248 RESID 760 (R): H 8.226 8.226 8.494 -0.268 RESID 761 (G): N 109.761 109.761 110.866 -1.105 RESID 761 (G): H 7.700 7.700 8.407 -0.707 N HA C CA CB H RESID 718 (L): 8.218 -0.230 ----- ----- ----- -0.092 RESID 719 (I): 7.074 0.082 ----- ----- ----- -0.357 RESID 720 (T): 4.932 0.625 ----- ----- ----- -0.044 RESID 721 (I): 7.249 -0.244 ----- ----- ----- 0.076 RESID 722 (H): 2.936 0.058 ----- ----- ----- 0.026 RESID 723 (D): 3.151 2.068 ----- ----- ----- -0.284 RESID 724 (R): 5.711 -0.543 ----- ----- ----- 1.089 RESID 725 (K): 0.841 0.107 ----- ----- ----- 0.873 RESID 726 (E): 3.574 -0.266 ----- ----- ----- 0.781 RESID 727 (F): 2.795 0.393 ----- ----- ----- 0.833 RESID 728 (A): 1.313 -0.084 ----- ----- ----- 0.649 RESID 729 (K): 3.219 -0.357 ----- ----- ----- 0.432 RESID 730 (F): 7.224 0.044 ----- ----- ----- 0.442 RESID 731 (E): 5.059 0.398 ----- ----- ----- -0.292 RESID 732 (E): 1.439 -0.209 ----- ----- ----- 0.114 RESID 733 (E): 2.839 -0.572 ----- ----- ----- -0.181 RESID 734 (R): -0.415 -0.119 ----- ----- ----- -0.955 RESID 735 (A): 3.814 -0.196 ----- ----- ----- -0.104 RESID 736 (R): 3.770 0.146 ----- ----- ----- 0.148 RESID 737 (A): 1.638 0.289 ----- ----- ----- -1.625 RESID 738 (K): 0.444 0.480 ----- ----- ----- -0.094 RESID 739 (W): 3.916 0.133 ----- ----- ----- 0.888 RESID 740 (D): 3.804 0.355 ----- ----- ----- -1.121 RESID 741 (T): 5.224 0.154 ----- ----- ----- -0.466 RESID 742 (A): 3.309 -0.066 ----- ----- ----- 0.030 RESID 743 (N): 0.597 -0.214 ----- ----- ----- 0.121 RESID 744 (N): 0.859 -0.376 ----- ----- ----- 0.081 RESID 745 (P): ----- -0.001 ----- ----- ----- ----- RESID 749 (E): 0.839 -0.136 ----- ----- ----- 0.084 RESID 750 (A): 3.328 -0.275 ----- ----- ----- 0.413 RESID 751 (T): -3.419 -0.492 ----- ----- ----- -0.031 RESID 752 (S): -2.302 -0.437 ----- ----- ----- -0.322 RESID 753 (T): 0.571 -0.933 ----- ----- ----- -0.281 RESID 754 (F): -0.131 -0.246 ----- ----- ----- -1.176 RESID 755 (T): 1.608 0.585 ----- ----- ----- 0.566 RESID 756 (N): 3.249 0.095 ----- ----- ----- 0.081 RESID 757 (I): 7.748 -0.323 ----- ----- ----- 0.482 RESID 758 (T): -1.958 -0.033 ----- ----- ----- -0.383 RESID 759 (Y): -1.191 -0.094 ----- ----- ----- 1.580 RESID 760 (R): 6.007 -0.248 ----- ----- ----- -0.268 RESID 761 (G): -1.105 ----- ----- ----- ----- -0.707 DATA CS_STAT_INFO N RMS: 3.885 ppm Count: 41 Average Difference: -2.689 +/- 2.839 ppm DATA CS_STAT_INFO HA RMS: 0.452 ppm Count: 43 Average Difference: 0.016 +/- 0.457 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: 0.622 ppm Count: 41 Average Difference: -0.031 +/- 0.629 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 717 (L): N 123.186 123.186 119.739 3.447 RESID 717 (L): HA 4.300 4.300 4.603 -0.303 RESID 717 (L): H 8.121 8.121 7.768 0.353 RESID 718 (L): N 123.575 123.575 114.829 8.746 RESID 718 (L): HA 4.350 4.350 4.582 -0.232 RESID 718 (L): H 8.189 8.189 8.242 -0.053 RESID 719 (I): N 121.952 121.952 114.647 7.305 RESID 719 (I): HA 4.263 4.263 4.248 0.015 RESID 719 (I): H 8.079 8.079 8.739 -0.660 RESID 720 (T): N 118.098 118.098 113.981 4.117 RESID 720 (T): HA 4.359 4.359 3.728 0.631 RESID 720 (T): H 8.296 8.296 8.571 -0.275 RESID 721 (I): N 122.588 122.588 114.046 8.542 RESID 721 (I): HA 4.033 4.033 4.238 -0.205 RESID 721 (I): H 8.156 8.156 8.735 -0.579 RESID 722 (H): N 122.251 122.251 118.141 4.110 RESID 722 (H): HA 4.561 4.561 4.710 -0.149 RESID 722 (H): H 8.346 8.346 7.876 0.470 RESID 723 (D): N 120.954 120.954 121.789 -0.835 RESID 723 (D): HA 4.552 4.552 2.828 1.724 RESID 723 (D): H 8.155 8.155 8.503 -0.348 RESID 724 (R): N 121.468 121.468 116.269 5.199 RESID 724 (R): HA 4.186 4.186 4.585 -0.399 RESID 724 (R): H 8.322 8.322 8.212 0.110 RESID 725 (K): N 121.800 121.800 119.885 1.915 RESID 725 (K): HA 4.173 4.173 4.158 0.015 RESID 725 (K): H 8.382 8.382 7.156 1.226 RESID 726 (E): N 120.681 120.681 118.676 2.005 RESID 726 (E): HA 4.145 4.145 4.439 -0.294 RESID 726 (E): H 8.323 8.323 7.828 0.495 RESID 727 (F): N 120.355 120.355 115.973 4.382 RESID 727 (F): HA 4.486 4.486 4.361 0.125 RESID 727 (F): H 8.151 8.151 7.040 1.111 RESID 728 (A): N 123.526 123.526 120.722 2.804 RESID 728 (A): HA 4.190 4.190 4.191 -0.001 RESID 728 (A): H 8.114 8.114 7.238 0.876 RESID 729 (K): N 119.476 119.476 116.850 2.626 RESID 729 (K): HA 4.151 4.151 4.435 -0.284 RESID 729 (K): H 7.957 7.957 7.368 0.589 RESID 730 (F): N 120.504 120.504 113.704 6.800 RESID 730 (F): HA 4.451 4.451 4.509 -0.058 RESID 730 (F): H 8.040 8.040 7.602 0.438 RESID 731 (E): N 120.883 120.883 116.226 4.657 RESID 731 (E): HA 4.031 4.031 3.991 0.040 RESID 731 (E): H 8.281 8.281 8.564 -0.283 RESID 732 (E): N 120.686 120.686 119.631 1.055 RESID 732 (E): HA 4.039 4.039 4.117 -0.078 RESID 732 (E): H 8.222 8.222 8.112 0.110 RESID 733 (E): N 121.278 121.278 118.705 2.573 RESID 733 (E): HA 4.080 4.080 4.677 -0.597 RESID 733 (E): H 8.202 8.202 8.458 -0.256 RESID 734 (R): N 120.498 120.498 119.858 0.640 RESID 734 (R): HA 4.042 4.042 4.206 -0.164 RESID 734 (R): H 8.102 8.102 8.957 -0.855 RESID 735 (A): N 123.267 123.267 118.767 4.500 RESID 735 (A): HA 4.160 4.160 4.355 -0.195 RESID 735 (A): H 7.934 7.934 7.781 0.153 RESID 736 (R): N 118.979 118.979 115.881 3.098 RESID 736 (R): HA 4.111 4.111 3.930 0.181 RESID 736 (R): H 7.926 7.926 7.699 0.227 RESID 737 (A): N 122.585 122.585 117.536 5.049 RESID 737 (A): HA 4.160 4.160 4.253 -0.093 RESID 737 (A): H 7.944 7.944 9.437 -1.493 RESID 738 (K): N 118.696 118.696 118.323 0.373 RESID 738 (K): HA 4.077 4.077 3.822 0.255 RESID 738 (K): H 7.875 7.875 7.847 0.028 RESID 739 (W): N 120.356 120.356 115.206 5.150 RESID 739 (W): HA 4.631 4.631 4.563 0.068 RESID 739 (W): H 7.851 7.851 6.882 0.969 RESID 740 (D): N 121.704 121.704 118.063 3.641 RESID 740 (D): HA 4.626 4.626 4.743 -0.117 RESID 740 (D): H 8.186 8.186 8.999 -0.813 RESID 741 (T): N 113.983 113.983 118.130 -4.147 RESID 741 (T): HA 4.579 4.579 4.685 -0.106 RESID 741 (T): H 7.981 7.981 8.823 -0.842 RESID 742 (A): N 124.742 124.742 123.505 1.237 RESID 742 (A): HA 4.191 4.191 4.539 -0.348 RESID 742 (A): H 8.158 8.158 8.456 -0.298 RESID 743 (N): N 116.202 116.202 118.188 -1.986 RESID 743 (N): HA 4.600 4.600 4.590 0.010 RESID 743 (N): H 8.103 8.103 8.811 -0.708 RESID 744 (N): N 119.857 119.857 118.166 1.691 RESID 744 (N): HA 4.886 4.886 5.140 -0.254 RESID 744 (N): H 8.095 8.095 8.618 -0.523 RESID 745 (P): HA 4.346 4.346 4.403 -0.057 RESID 749 (E): N 121.972 121.972 122.168 -0.196 RESID 749 (E): HA 4.174 4.174 4.445 -0.271 RESID 749 (E): H 8.331 8.331 8.750 -0.419 RESID 750 (A): N 125.344 125.344 124.549 0.795 RESID 750 (A): HA 4.325 4.325 4.691 -0.366 RESID 750 (A): H 8.406 8.406 8.381 0.025 RESID 751 (T): N 112.838 112.838 116.069 -3.231 RESID 751 (T): HA 4.328 4.328 4.594 -0.266 RESID 751 (T): H 8.089 8.089 8.212 -0.123 RESID 752 (S): N 117.970 117.970 120.105 -2.135 RESID 752 (S): HA 4.490 4.490 4.835 -0.345 RESID 752 (S): H 8.272 8.272 8.596 -0.324 RESID 753 (T): N 115.676 115.676 115.115 0.561 RESID 753 (T): HA 4.333 4.333 4.885 -0.552 RESID 753 (T): H 8.090 8.090 8.118 -0.028 RESID 754 (F): N 122.160 122.160 119.382 2.778 RESID 754 (F): HA 4.713 4.713 4.953 -0.240 RESID 754 (F): H 8.187 8.187 8.005 0.182 RESID 755 (T): N 115.583 115.583 116.299 -0.716 RESID 755 (T): HA 4.265 4.265 4.314 -0.049 RESID 755 (T): H 8.015 8.015 8.159 -0.144 RESID 756 (N): N 121.324 121.324 117.024 4.300 RESID 756 (N): HA 4.753 4.753 4.609 0.144 RESID 756 (N): H 8.340 8.340 8.116 0.224 RESID 757 (I): N 121.251 121.251 110.827 10.424 RESID 757 (I): HA 4.176 4.176 4.886 -0.710 RESID 757 (I): H 8.076 8.076 7.802 0.274 RESID 758 (T): N 118.250 118.250 120.777 -2.527 RESID 758 (T): HA 4.264 4.264 4.456 -0.192 RESID 758 (T): H 8.140 8.140 8.574 -0.434 RESID 759 (Y): N 123.728 123.728 123.526 0.202 RESID 759 (Y): HA 4.528 4.528 4.903 -0.375 RESID 759 (Y): H 8.233 8.233 7.193 1.040 RESID 760 (R): N 124.423 124.423 119.958 4.465 RESID 760 (R): HA 4.241 4.241 4.555 -0.314 RESID 760 (R): H 8.226 8.226 8.068 0.158 RESID 761 (G): N 109.761 109.761 111.778 -2.017 RESID 761 (G): H 7.700 7.700 7.947 -0.247 N HA C CA CB H RESID 718 (L): 8.746 -0.232 ----- ----- ----- -0.053 RESID 719 (I): 7.305 0.015 ----- ----- ----- -0.660 RESID 720 (T): 4.117 0.631 ----- ----- ----- -0.275 RESID 721 (I): 8.542 -0.205 ----- ----- ----- -0.579 RESID 722 (H): 4.110 -0.149 ----- ----- ----- 0.470 RESID 723 (D): -0.835 1.724 ----- ----- ----- -0.348 RESID 724 (R): 5.199 -0.399 ----- ----- ----- 0.110 RESID 725 (K): 1.915 0.015 ----- ----- ----- 1.226 RESID 726 (E): 2.005 -0.294 ----- ----- ----- 0.495 RESID 727 (F): 4.382 0.125 ----- ----- ----- 1.111 RESID 728 (A): 2.804 -0.001 ----- ----- ----- 0.876 RESID 729 (K): 2.626 -0.284 ----- ----- ----- 0.589 RESID 730 (F): 6.800 -0.058 ----- ----- ----- 0.438 RESID 731 (E): 4.657 0.040 ----- ----- ----- -0.283 RESID 732 (E): 1.055 -0.078 ----- ----- ----- 0.110 RESID 733 (E): 2.573 -0.597 ----- ----- ----- -0.256 RESID 734 (R): 0.640 -0.164 ----- ----- ----- -0.855 RESID 735 (A): 4.500 -0.195 ----- ----- ----- 0.153 RESID 736 (R): 3.098 0.181 ----- ----- ----- 0.227 RESID 737 (A): 5.049 -0.093 ----- ----- ----- -1.493 RESID 738 (K): 0.373 0.255 ----- ----- ----- 0.028 RESID 739 (W): 5.150 0.068 ----- ----- ----- 0.969 RESID 740 (D): 3.641 -0.117 ----- ----- ----- -0.813 RESID 741 (T): -4.147 -0.106 ----- ----- ----- -0.842 RESID 742 (A): 1.237 -0.348 ----- ----- ----- -0.298 RESID 743 (N): -1.986 0.010 ----- ----- ----- -0.708 RESID 744 (N): 1.691 -0.254 ----- ----- ----- -0.523 RESID 745 (P): ----- -0.057 ----- ----- ----- ----- RESID 749 (E): -0.196 -0.271 ----- ----- ----- -0.419 RESID 750 (A): 0.795 -0.366 ----- ----- ----- 0.025 RESID 751 (T): -3.231 -0.266 ----- ----- ----- -0.123 RESID 752 (S): -2.135 -0.345 ----- ----- ----- -0.324 RESID 753 (T): 0.561 -0.552 ----- ----- ----- -0.028 RESID 754 (F): 2.778 -0.240 ----- ----- ----- 0.182 RESID 755 (T): -0.716 -0.049 ----- ----- ----- -0.144 RESID 756 (N): 4.300 0.144 ----- ----- ----- 0.224 RESID 757 (I): 10.424 -0.710 ----- ----- ----- 0.274 RESID 758 (T): -2.527 -0.192 ----- ----- ----- -0.434 RESID 759 (Y): 0.202 -0.375 ----- ----- ----- 1.040 RESID 760 (R): 4.465 -0.314 ----- ----- ----- 0.158 RESID 761 (G): -2.017 ----- ----- ----- ----- -0.247 DATA CS_STAT_INFO N RMS: 4.122 ppm Count: 41 Average Difference: -2.473 +/- 3.338 ppm DATA CS_STAT_INFO HA RMS: 0.389 ppm Count: 43 Average Difference: 0.086 +/- 0.383 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 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: 0.580 ppm Count: 41 Average Difference: 0.016 +/- 0.587 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 717 (L): N 123.186 123.186 120.891 2.295 RESID 717 (L): HA 4.300 4.300 4.362 -0.062 RESID 717 (L): H 8.121 8.121 8.273 -0.152 RESID 718 (L): N 123.575 123.575 115.722 7.853 RESID 718 (L): HA 4.350 4.350 4.406 -0.056 RESID 718 (L): H 8.189 8.189 7.894 0.295 RESID 719 (I): N 121.952 121.952 114.576 7.376 RESID 719 (I): HA 4.263 4.263 4.040 0.223 RESID 719 (I): H 8.079 8.079 7.697 0.383 RESID 720 (T): N 118.098 118.098 112.261 5.837 RESID 720 (T): HA 4.359 4.359 4.063 0.296 RESID 720 (T): H 8.296 8.296 8.111 0.185 RESID 721 (I): N 122.588 122.588 111.994 10.594 RESID 721 (I): HA 4.033 4.033 4.170 -0.137 RESID 721 (I): H 8.156 8.156 7.558 0.598 RESID 722 (H): N 122.251 122.251 116.423 5.828 RESID 722 (H): HA 4.561 4.561 4.695 -0.134 RESID 722 (H): H 8.346 8.346 7.766 0.580 RESID 723 (D): N 120.954 120.954 118.869 2.085 RESID 723 (D): HA 4.552 4.552 4.201 0.351 RESID 723 (D): H 8.155 8.155 8.219 -0.064 RESID 724 (R): N 121.468 121.468 118.840 2.628 RESID 724 (R): HA 4.186 4.186 4.610 -0.424 RESID 724 (R): H 8.322 8.322 7.968 0.354 RESID 725 (K): N 121.800 121.800 119.498 2.302 RESID 725 (K): HA 4.173 4.173 4.029 0.144 RESID 725 (K): H 8.382 8.382 8.437 -0.055 RESID 726 (E): N 120.681 120.681 117.547 3.134 RESID 726 (E): HA 4.145 4.145 4.170 -0.025 RESID 726 (E): H 8.323 8.323 8.059 0.264 RESID 727 (F): N 120.355 120.355 116.207 4.148 RESID 727 (F): HA 4.486 4.486 3.780 0.706 RESID 727 (F): H 8.151 8.151 7.295 0.856 RESID 728 (A): N 123.526 123.526 121.991 1.535 RESID 728 (A): HA 4.190 4.190 4.248 -0.058 RESID 728 (A): H 8.114 8.114 7.530 0.584 RESID 729 (K): N 119.476 119.476 116.093 3.383 RESID 729 (K): HA 4.151 4.151 4.514 -0.363 RESID 729 (K): H 7.957 7.957 7.630 0.327 RESID 730 (F): N 120.504 120.504 114.675 5.829 RESID 730 (F): HA 4.451 4.451 4.102 0.349 RESID 730 (F): H 8.040 8.040 7.544 0.496 RESID 731 (E): N 120.883 120.883 115.465 5.418 RESID 731 (E): HA 4.031 4.031 3.536 0.495 RESID 731 (E): H 8.281 8.281 8.249 0.032 RESID 732 (E): N 120.686 120.686 120.248 0.438 RESID 732 (E): HA 4.039 4.039 4.141 -0.102 RESID 732 (E): H 8.222 8.222 7.893 0.329 RESID 733 (E): N 121.278 121.278 118.983 2.295 RESID 733 (E): HA 4.080 4.080 4.343 -0.263 RESID 733 (E): H 8.202 8.202 8.531 -0.329 RESID 734 (R): N 120.498 120.498 121.054 -0.556 RESID 734 (R): HA 4.042 4.042 4.216 -0.174 RESID 734 (R): H 8.102 8.102 8.904 -0.802 RESID 735 (A): N 123.267 123.267 119.440 3.827 RESID 735 (A): HA 4.160 4.160 4.347 -0.187 RESID 735 (A): H 7.934 7.934 8.141 -0.207 RESID 736 (R): N 118.979 118.979 117.347 1.632 RESID 736 (R): HA 4.111 4.111 4.011 0.100 RESID 736 (R): H 7.926 7.926 7.889 0.037 RESID 737 (A): N 122.585 122.585 120.864 1.721 RESID 737 (A): HA 4.160 4.160 4.433 -0.273 RESID 737 (A): H 7.944 7.944 8.923 -0.979 RESID 738 (K): N 118.696 118.696 118.083 0.613 RESID 738 (K): HA 4.077 4.077 3.804 0.273 RESID 738 (K): H 7.875 7.875 7.828 0.047 RESID 739 (W): N 120.356 120.356 115.003 5.353 RESID 739 (W): HA 4.631 4.631 4.603 0.028 RESID 739 (W): H 7.851 7.851 7.035 0.816 RESID 740 (D): N 121.704 121.704 118.972 2.732 RESID 740 (D): HA 4.626 4.626 4.986 -0.360 RESID 740 (D): H 8.186 8.186 8.673 -0.487 RESID 741 (T): N 113.983 113.983 114.507 -0.524 RESID 741 (T): HA 4.579 4.579 4.120 0.459 RESID 741 (T): H 7.981 7.981 8.472 -0.491 RESID 742 (A): N 124.742 124.742 120.653 4.089 RESID 742 (A): HA 4.191 4.191 4.368 -0.177 RESID 742 (A): H 8.158 8.158 8.406 -0.248 RESID 743 (N): N 116.202 116.202 116.265 -0.063 RESID 743 (N): HA 4.600 4.600 4.808 -0.208 RESID 743 (N): H 8.103 8.103 8.547 -0.444 RESID 744 (N): N 119.857 119.857 118.849 1.008 RESID 744 (N): HA 4.886 4.886 5.212 -0.326 RESID 744 (N): H 8.095 8.095 8.744 -0.649 RESID 745 (P): HA 4.346 4.346 4.413 -0.067 RESID 749 (E): N 121.972 121.972 121.040 0.932 RESID 749 (E): HA 4.174 4.174 4.695 -0.521 RESID 749 (E): H 8.331 8.331 8.592 -0.261 RESID 750 (A): N 125.344 125.344 122.938 2.406 RESID 750 (A): HA 4.325 4.325 4.514 -0.189 RESID 750 (A): H 8.406 8.406 7.633 0.773 RESID 751 (T): N 112.838 112.838 113.159 -0.321 RESID 751 (T): HA 4.328 4.328 4.507 -0.179 RESID 751 (T): H 8.089 8.089 8.252 -0.163 RESID 752 (S): N 117.970 117.970 116.658 1.312 RESID 752 (S): HA 4.490 4.490 4.811 -0.321 RESID 752 (S): H 8.272 8.272 8.676 -0.404 RESID 753 (T): N 115.676 115.676 114.916 0.760 RESID 753 (T): HA 4.333 4.333 4.692 -0.359 RESID 753 (T): H 8.090 8.090 8.423 -0.333 RESID 754 (F): N 122.160 122.160 121.762 0.398 RESID 754 (F): HA 4.713 4.713 4.890 -0.177 RESID 754 (F): H 8.187 8.187 8.386 -0.199 RESID 755 (T): N 115.583 115.583 114.040 1.543 RESID 755 (T): HA 4.265 4.265 3.642 0.623 RESID 755 (T): H 8.015 8.015 7.814 0.201 RESID 756 (N): N 121.324 121.324 118.894 2.430 RESID 756 (N): HA 4.753 4.753 4.594 0.159 RESID 756 (N): H 8.340 8.340 8.575 -0.235 RESID 757 (I): N 121.251 121.251 110.911 10.340 RESID 757 (I): HA 4.176 4.176 4.617 -0.441 RESID 757 (I): H 8.076 8.076 7.745 0.331 RESID 758 (T): N 118.250 118.250 120.713 -2.463 RESID 758 (T): HA 4.264 4.264 4.311 -0.047 RESID 758 (T): H 8.140 8.140 8.527 -0.387 RESID 759 (Y): N 123.728 123.728 125.194 -1.466 RESID 759 (Y): HA 4.528 4.528 4.687 -0.159 RESID 759 (Y): H 8.233 8.233 7.075 1.158 RESID 760 (R): N 124.423 124.423 119.224 5.199 RESID 760 (R): HA 4.241 4.241 4.499 -0.258 RESID 760 (R): H 8.226 8.226 8.604 -0.378 RESID 761 (G): N 109.761 109.761 110.415 -0.654 RESID 761 (G): H 7.700 7.700 8.350 -0.650 N HA C CA CB H RESID 718 (L): 7.853 -0.056 ----- ----- ----- 0.295 RESID 719 (I): 7.376 0.223 ----- ----- ----- 0.383 RESID 720 (T): 5.837 0.296 ----- ----- ----- 0.185 RESID 721 (I): 10.594 -0.137 ----- ----- ----- 0.598 RESID 722 (H): 5.828 -0.134 ----- ----- ----- 0.580 RESID 723 (D): 2.085 0.351 ----- ----- ----- -0.064 RESID 724 (R): 2.628 -0.424 ----- ----- ----- 0.354 RESID 725 (K): 2.302 0.144 ----- ----- ----- -0.055 RESID 726 (E): 3.134 -0.025 ----- ----- ----- 0.264 RESID 727 (F): 4.148 0.706 ----- ----- ----- 0.856 RESID 728 (A): 1.535 -0.058 ----- ----- ----- 0.584 RESID 729 (K): 3.383 -0.363 ----- ----- ----- 0.327 RESID 730 (F): 5.829 0.349 ----- ----- ----- 0.496 RESID 731 (E): 5.418 0.495 ----- ----- ----- 0.032 RESID 732 (E): 0.438 -0.102 ----- ----- ----- 0.329 RESID 733 (E): 2.295 -0.263 ----- ----- ----- -0.329 RESID 734 (R): -0.556 -0.174 ----- ----- ----- -0.802 RESID 735 (A): 3.827 -0.187 ----- ----- ----- -0.207 RESID 736 (R): 1.632 0.100 ----- ----- ----- 0.037 RESID 737 (A): 1.721 -0.273 ----- ----- ----- -0.979 RESID 738 (K): 0.613 0.273 ----- ----- ----- 0.047 RESID 739 (W): 5.353 0.028 ----- ----- ----- 0.816 RESID 740 (D): 2.732 -0.360 ----- ----- ----- -0.487 RESID 741 (T): -0.524 0.459 ----- ----- ----- -0.491 RESID 742 (A): 4.089 -0.177 ----- ----- ----- -0.248 RESID 743 (N): -0.063 -0.208 ----- ----- ----- -0.444 RESID 744 (N): 1.008 -0.326 ----- ----- ----- -0.649 RESID 745 (P): ----- -0.067 ----- ----- ----- ----- RESID 749 (E): 0.932 -0.521 ----- ----- ----- -0.261 RESID 750 (A): 2.406 -0.189 ----- ----- ----- 0.773 RESID 751 (T): -0.321 -0.179 ----- ----- ----- -0.163 RESID 752 (S): 1.312 -0.321 ----- ----- ----- -0.404 RESID 753 (T): 0.760 -0.359 ----- ----- ----- -0.333 RESID 754 (F): 0.398 -0.177 ----- ----- ----- -0.199 RESID 755 (T): 1.543 0.623 ----- ----- ----- 0.201 RESID 756 (N): 2.430 0.159 ----- ----- ----- -0.235 RESID 757 (I): 10.340 -0.441 ----- ----- ----- 0.331 RESID 758 (T): -2.463 -0.047 ----- ----- ----- -0.387 RESID 759 (Y): -1.466 -0.159 ----- ----- ----- 1.158 RESID 760 (R): 5.199 -0.258 ----- ----- ----- -0.378 RESID 761 (G): -0.654 ----- ----- ----- ----- -0.650 DATA CS_STAT_INFO N RMS: 4.021 ppm Count: 41 Average Difference: -2.762 +/- 2.959 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 43 Average Difference: 0.038 +/- 0.293 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: 0.483 ppm Count: 41 Average Difference: -0.018 +/- 0.489 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 717 (L): N 123.186 123.186 120.914 2.272 RESID 717 (L): HA 4.300 4.300 4.506 -0.206 RESID 717 (L): H 8.121 8.121 8.182 -0.061 RESID 718 (L): N 123.575 123.575 117.880 5.695 RESID 718 (L): HA 4.350 4.350 4.268 0.082 RESID 718 (L): H 8.189 8.189 8.061 0.128 RESID 719 (I): N 121.952 121.952 113.338 8.614 RESID 719 (I): HA 4.263 4.263 4.072 0.192 RESID 719 (I): H 8.079 8.079 7.370 0.709 RESID 720 (T): N 118.098 118.098 115.403 2.695 RESID 720 (T): HA 4.359 4.359 3.737 0.622 RESID 720 (T): H 8.296 8.296 7.766 0.530 RESID 721 (I): N 122.588 122.588 110.484 12.104 RESID 721 (I): HA 4.033 4.033 4.233 -0.200 RESID 721 (I): H 8.156 8.156 7.317 0.839 RESID 722 (H): N 122.251 122.251 118.973 3.278 RESID 722 (H): HA 4.561 4.561 4.445 0.116 RESID 722 (H): H 8.346 8.346 8.040 0.306 RESID 723 (D): N 120.954 120.954 120.064 0.890 RESID 723 (D): HA 4.552 4.552 4.104 0.448 RESID 723 (D): H 8.155 8.155 8.366 -0.211 RESID 724 (R): N 121.468 121.468 116.374 5.094 RESID 724 (R): HA 4.186 4.186 4.266 -0.080 RESID 724 (R): H 8.322 8.322 8.245 0.077 RESID 725 (K): N 121.800 121.800 118.156 3.644 RESID 725 (K): HA 4.173 4.173 4.104 0.069 RESID 725 (K): H 8.382 8.382 7.276 1.106 RESID 726 (E): N 120.681 120.681 118.621 2.060 RESID 726 (E): HA 4.145 4.145 3.987 0.158 RESID 726 (E): H 8.323 8.323 7.824 0.499 RESID 727 (F): N 120.355 120.355 116.300 4.055 RESID 727 (F): HA 4.486 4.486 4.075 0.411 RESID 727 (F): H 8.151 8.151 6.990 1.161 RESID 728 (A): N 123.526 123.526 120.379 3.147 RESID 728 (A): HA 4.190 4.190 4.164 0.026 RESID 728 (A): H 8.114 8.114 6.916 1.198 RESID 729 (K): N 119.476 119.476 116.195 3.281 RESID 729 (K): HA 4.151 4.151 4.494 -0.343 RESID 729 (K): H 7.957 7.957 7.440 0.517 RESID 730 (F): N 120.504 120.504 114.456 6.048 RESID 730 (F): HA 4.451 4.451 4.358 0.093 RESID 730 (F): H 8.040 8.040 7.437 0.603 RESID 731 (E): N 120.883 120.883 116.834 4.049 RESID 731 (E): HA 4.031 4.031 3.727 0.304 RESID 731 (E): H 8.281 8.281 8.429 -0.148 RESID 732 (E): N 120.686 120.686 119.542 1.144 RESID 732 (E): HA 4.039 4.039 4.343 -0.304 RESID 732 (E): H 8.222 8.222 8.111 0.111 RESID 733 (E): N 121.278 121.278 118.873 2.405 RESID 733 (E): HA 4.080 4.080 4.763 -0.683 RESID 733 (E): H 8.202 8.202 8.696 -0.494 RESID 734 (R): N 120.498 120.498 121.079 -0.581 RESID 734 (R): HA 4.042 4.042 4.174 -0.132 RESID 734 (R): H 8.102 8.102 9.336 -1.234 RESID 735 (A): N 123.267 123.267 118.668 4.599 RESID 735 (A): HA 4.160 4.160 4.373 -0.213 RESID 735 (A): H 7.934 7.934 7.716 0.218 RESID 736 (R): N 118.979 118.979 115.561 3.418 RESID 736 (R): HA 4.111 4.111 3.918 0.193 RESID 736 (R): H 7.926 7.926 7.543 0.383 RESID 737 (A): N 122.585 122.585 117.762 4.823 RESID 737 (A): HA 4.160 4.160 4.169 -0.009 RESID 737 (A): H 7.944 7.944 9.356 -1.412 RESID 738 (K): N 118.696 118.696 117.518 1.178 RESID 738 (K): HA 4.077 4.077 3.819 0.258 RESID 738 (K): H 7.875 7.875 7.631 0.244 RESID 739 (W): N 120.356 120.356 115.973 4.383 RESID 739 (W): HA 4.631 4.631 4.559 0.072 RESID 739 (W): H 7.851 7.851 6.968 0.883 RESID 740 (D): N 121.704 121.704 118.657 3.047 RESID 740 (D): HA 4.626 4.626 4.944 -0.318 RESID 740 (D): H 8.186 8.186 8.845 -0.659 RESID 741 (T): N 113.983 113.983 114.870 -0.887 RESID 741 (T): HA 4.579 4.579 4.596 -0.017 RESID 741 (T): H 7.981 7.981 9.593 -1.612 RESID 742 (A): N 124.742 124.742 123.131 1.611 RESID 742 (A): HA 4.191 4.191 4.601 -0.410 RESID 742 (A): H 8.158 8.158 7.802 0.356 RESID 743 (N): N 116.202 116.202 117.303 -1.101 RESID 743 (N): HA 4.600 4.600 4.724 -0.124 RESID 743 (N): H 8.103 8.103 8.774 -0.671 RESID 744 (N): N 119.857 119.857 118.431 1.426 RESID 744 (N): HA 4.886 4.886 5.139 -0.253 RESID 744 (N): H 8.095 8.095 8.606 -0.511 RESID 745 (P): HA 4.346 4.346 4.362 -0.016 RESID 749 (E): N 121.972 121.972 120.923 1.049 RESID 749 (E): HA 4.174 4.174 4.412 -0.238 RESID 749 (E): H 8.331 8.331 9.052 -0.721 RESID 750 (A): N 125.344 125.344 122.360 2.984 RESID 750 (A): HA 4.325 4.325 4.530 -0.205 RESID 750 (A): H 8.406 8.406 8.038 0.368 RESID 751 (T): N 112.838 112.838 115.237 -2.399 RESID 751 (T): HA 4.328 4.328 4.367 -0.039 RESID 751 (T): H 8.089 8.089 7.508 0.581 RESID 752 (S): N 117.970 117.970 119.930 -1.960 RESID 752 (S): HA 4.490 4.490 4.836 -0.346 RESID 752 (S): H 8.272 8.272 8.536 -0.264 RESID 753 (T): N 115.676 115.676 113.531 2.145 RESID 753 (T): HA 4.333 4.333 5.105 -0.772 RESID 753 (T): H 8.090 8.090 8.084 0.006 RESID 754 (F): N 122.160 122.160 118.894 3.266 RESID 754 (F): HA 4.713 4.713 5.056 -0.343 RESID 754 (F): H 8.187 8.187 8.424 -0.237 RESID 755 (T): N 115.583 115.583 115.221 0.362 RESID 755 (T): HA 4.265 4.265 3.820 0.445 RESID 755 (T): H 8.015 8.015 8.047 -0.032 RESID 756 (N): N 121.324 121.324 117.617 3.707 RESID 756 (N): HA 4.753 4.753 4.782 -0.029 RESID 756 (N): H 8.340 8.340 7.982 0.358 RESID 757 (I): N 121.251 121.251 114.529 6.722 RESID 757 (I): HA 4.176 4.176 4.155 0.021 RESID 757 (I): H 8.076 8.076 8.179 -0.103 RESID 758 (T): N 118.250 118.250 117.960 0.290 RESID 758 (T): HA 4.264 4.264 4.502 -0.238 RESID 758 (T): H 8.140 8.140 8.488 -0.348 RESID 759 (Y): N 123.728 123.728 123.827 -0.099 RESID 759 (Y): HA 4.528 4.528 4.763 -0.235 RESID 759 (Y): H 8.233 8.233 7.723 0.510 RESID 760 (R): N 124.423 124.423 118.251 6.172 RESID 760 (R): HA 4.241 4.241 4.503 -0.262 RESID 760 (R): H 8.226 8.226 7.563 0.663 RESID 761 (G): N 109.761 109.761 109.943 -0.182 RESID 761 (G): H 7.700 7.700 8.027 -0.327 N HA C CA CB H RESID 718 (L): 5.695 0.082 ----- ----- ----- 0.128 RESID 719 (I): 8.614 0.192 ----- ----- ----- 0.709 RESID 720 (T): 2.695 0.622 ----- ----- ----- 0.530 RESID 721 (I): 12.104 -0.200 ----- ----- ----- 0.839 RESID 722 (H): 3.278 0.116 ----- ----- ----- 0.306 RESID 723 (D): 0.890 0.448 ----- ----- ----- -0.211 RESID 724 (R): 5.094 -0.080 ----- ----- ----- 0.077 RESID 725 (K): 3.644 0.069 ----- ----- ----- 1.106 RESID 726 (E): 2.060 0.158 ----- ----- ----- 0.499 RESID 727 (F): 4.055 0.411 ----- ----- ----- 1.161 RESID 728 (A): 3.147 0.026 ----- ----- ----- 1.198 RESID 729 (K): 3.281 -0.343 ----- ----- ----- 0.517 RESID 730 (F): 6.048 0.093 ----- ----- ----- 0.603 RESID 731 (E): 4.049 0.304 ----- ----- ----- -0.148 RESID 732 (E): 1.144 -0.304 ----- ----- ----- 0.111 RESID 733 (E): 2.405 -0.683 ----- ----- ----- -0.494 RESID 734 (R): -0.581 -0.132 ----- ----- ----- -1.234 RESID 735 (A): 4.599 -0.213 ----- ----- ----- 0.218 RESID 736 (R): 3.418 0.193 ----- ----- ----- 0.383 RESID 737 (A): 4.823 -0.009 ----- ----- ----- -1.412 RESID 738 (K): 1.178 0.258 ----- ----- ----- 0.244 RESID 739 (W): 4.383 0.072 ----- ----- ----- 0.883 RESID 740 (D): 3.047 -0.318 ----- ----- ----- -0.659 RESID 741 (T): -0.887 -0.017 ----- ----- ----- -1.612 RESID 742 (A): 1.611 -0.410 ----- ----- ----- 0.356 RESID 743 (N): -1.101 -0.124 ----- ----- ----- -0.671 RESID 744 (N): 1.426 -0.253 ----- ----- ----- -0.511 RESID 745 (P): ----- -0.016 ----- ----- ----- ----- RESID 749 (E): 1.049 -0.238 ----- ----- ----- -0.721 RESID 750 (A): 2.984 -0.205 ----- ----- ----- 0.368 RESID 751 (T): -2.399 -0.039 ----- ----- ----- 0.581 RESID 752 (S): -1.960 -0.346 ----- ----- ----- -0.264 RESID 753 (T): 2.145 -0.772 ----- ----- ----- 0.006 RESID 754 (F): 3.266 -0.343 ----- ----- ----- -0.237 RESID 755 (T): 0.362 0.445 ----- ----- ----- -0.032 RESID 756 (N): 3.707 -0.029 ----- ----- ----- 0.358 RESID 757 (I): 6.722 0.021 ----- ----- ----- -0.103 RESID 758 (T): 0.290 -0.238 ----- ----- ----- -0.348 RESID 759 (Y): -0.099 -0.235 ----- ----- ----- 0.510 RESID 760 (R): 6.172 -0.262 ----- ----- ----- 0.663 RESID 761 (G): -0.182 ----- ----- ----- ----- -0.327 DATA CS_STAT_INFO N RMS: 3.960 ppm Count: 41 Average Difference: -2.791 +/- 2.843 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 43 Average Difference: 0.046 +/- 0.292 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: 0.652 ppm Count: 41 Average Difference: -0.081 +/- 0.655 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 717 (L): N 123.186 123.186 120.685 2.501 RESID 717 (L): HA 4.300 4.300 4.368 -0.068 RESID 717 (L): H 8.121 8.121 7.946 0.175 RESID 718 (L): N 123.575 123.575 113.952 9.623 RESID 718 (L): HA 4.350 4.350 4.539 -0.189 RESID 718 (L): H 8.189 8.189 8.701 -0.512 RESID 719 (I): N 121.952 121.952 115.067 6.885 RESID 719 (I): HA 4.263 4.263 4.081 0.182 RESID 719 (I): H 8.079 8.079 8.130 -0.051 RESID 720 (T): N 118.098 118.098 112.687 5.411 RESID 720 (T): HA 4.359 4.359 3.944 0.415 RESID 720 (T): H 8.296 8.296 8.338 -0.042 RESID 721 (I): N 122.588 122.588 112.640 9.948 RESID 721 (I): HA 4.033 4.033 4.499 -0.466 RESID 721 (I): H 8.156 8.156 8.141 0.015 RESID 722 (H): N 122.251 122.251 118.808 3.443 RESID 722 (H): HA 4.561 4.561 4.943 -0.382 RESID 722 (H): H 8.346 8.346 8.321 0.025 RESID 723 (D): N 120.954 120.954 118.535 2.419 RESID 723 (D): HA 4.552 4.552 2.633 1.919 RESID 723 (D): H 8.155 8.155 8.274 -0.119 RESID 724 (R): N 121.468 121.468 116.490 4.978 RESID 724 (R): HA 4.186 4.186 4.696 -0.510 RESID 724 (R): H 8.322 8.322 7.209 1.113 RESID 725 (K): N 121.800 121.800 120.234 1.566 RESID 725 (K): HA 4.173 4.173 4.143 0.030 RESID 725 (K): H 8.382 8.382 7.513 0.869 RESID 726 (E): N 120.681 120.681 120.200 0.481 RESID 726 (E): HA 4.145 4.145 3.846 0.299 RESID 726 (E): H 8.323 8.323 7.461 0.862 RESID 727 (F): N 120.355 120.355 116.981 3.374 RESID 727 (F): HA 4.486 4.486 3.607 0.879 RESID 727 (F): H 8.151 8.151 7.091 1.060 RESID 728 (A): N 123.526 123.526 120.378 3.148 RESID 728 (A): HA 4.190 4.190 4.311 -0.121 RESID 728 (A): H 8.114 8.114 7.032 1.082 RESID 729 (K): N 119.476 119.476 117.286 2.190 RESID 729 (K): HA 4.151 4.151 4.439 -0.288 RESID 729 (K): H 7.957 7.957 7.164 0.793 RESID 730 (F): N 120.504 120.504 114.933 5.571 RESID 730 (F): HA 4.451 4.451 4.259 0.192 RESID 730 (F): H 8.040 8.040 8.344 -0.304 RESID 731 (E): N 120.883 120.883 115.044 5.839 RESID 731 (E): HA 4.031 4.031 3.426 0.605 RESID 731 (E): H 8.281 8.281 8.426 -0.145 RESID 732 (E): N 120.686 120.686 119.227 1.459 RESID 732 (E): HA 4.039 4.039 4.176 -0.137 RESID 732 (E): H 8.222 8.222 8.089 0.133 RESID 733 (E): N 121.278 121.278 118.357 2.921 RESID 733 (E): HA 4.080 4.080 4.229 -0.149 RESID 733 (E): H 8.202 8.202 8.619 -0.417 RESID 734 (R): N 120.498 120.498 123.085 -2.587 RESID 734 (R): HA 4.042 4.042 4.132 -0.090 RESID 734 (R): H 8.102 8.102 8.969 -0.867 RESID 735 (A): N 123.267 123.267 119.024 4.243 RESID 735 (A): HA 4.160 4.160 4.300 -0.140 RESID 735 (A): H 7.934 7.934 8.331 -0.397 RESID 736 (R): N 118.979 118.979 115.414 3.565 RESID 736 (R): HA 4.111 4.111 4.167 -0.056 RESID 736 (R): H 7.926 7.926 7.854 0.072 RESID 737 (A): N 122.585 122.585 118.464 4.121 RESID 737 (A): HA 4.160 4.160 4.051 0.109 RESID 737 (A): H 7.944 7.944 9.636 -1.692 RESID 738 (K): N 118.696 118.696 117.905 0.791 RESID 738 (K): HA 4.077 4.077 3.815 0.262 RESID 738 (K): H 7.875 7.875 7.948 -0.073 RESID 739 (W): N 120.356 120.356 115.688 4.668 RESID 739 (W): HA 4.631 4.631 4.600 0.031 RESID 739 (W): H 7.851 7.851 7.241 0.610 RESID 740 (D): N 121.704 121.704 117.087 4.617 RESID 740 (D): HA 4.626 4.626 5.058 -0.432 RESID 740 (D): H 8.186 8.186 8.965 -0.779 RESID 741 (T): N 113.983 113.983 114.586 -0.603 RESID 741 (T): HA 4.579 4.579 4.308 0.271 RESID 741 (T): H 7.981 7.981 8.250 -0.269 RESID 742 (A): N 124.742 124.742 121.194 3.548 RESID 742 (A): HA 4.191 4.191 4.290 -0.099 RESID 742 (A): H 8.158 8.158 8.528 -0.370 RESID 743 (N): N 116.202 116.202 116.310 -0.108 RESID 743 (N): HA 4.600 4.600 4.814 -0.214 RESID 743 (N): H 8.103 8.103 8.424 -0.321 RESID 744 (N): N 119.857 119.857 119.304 0.553 RESID 744 (N): HA 4.886 4.886 5.266 -0.380 RESID 744 (N): H 8.095 8.095 8.199 -0.104 RESID 745 (P): HA 4.346 4.346 4.464 -0.118 RESID 749 (E): N 121.972 121.972 119.263 2.709 RESID 749 (E): HA 4.174 4.174 4.438 -0.264 RESID 749 (E): H 8.331 8.331 8.245 0.086 RESID 750 (A): N 125.344 125.344 123.868 1.476 RESID 750 (A): HA 4.325 4.325 4.507 -0.182 RESID 750 (A): H 8.406 8.406 7.855 0.551 RESID 751 (T): N 112.838 112.838 115.732 -2.894 RESID 751 (T): HA 4.328 4.328 4.658 -0.330 RESID 751 (T): H 8.089 8.089 8.184 -0.095 RESID 752 (S): N 117.970 117.970 118.599 -0.629 RESID 752 (S): HA 4.490 4.490 4.986 -0.496 RESID 752 (S): H 8.272 8.272 8.553 -0.281 RESID 753 (T): N 115.676 115.676 114.895 0.781 RESID 753 (T): HA 4.333 4.333 4.876 -0.543 RESID 753 (T): H 8.090 8.090 8.154 -0.064 RESID 754 (F): N 122.160 122.160 124.981 -2.821 RESID 754 (F): HA 4.713 4.713 4.828 -0.115 RESID 754 (F): H 8.187 8.187 8.687 -0.500 RESID 755 (T): N 115.583 115.583 112.252 3.331 RESID 755 (T): HA 4.265 4.265 3.396 0.869 RESID 755 (T): H 8.015 8.015 6.973 1.042 RESID 756 (N): N 121.324 121.324 119.911 1.413 RESID 756 (N): HA 4.753 4.753 4.720 0.033 RESID 756 (N): H 8.340 8.340 8.192 0.148 RESID 757 (I): N 121.251 121.251 115.407 5.844 RESID 757 (I): HA 4.176 4.176 4.420 -0.244 RESID 757 (I): H 8.076 8.076 8.057 0.019 RESID 758 (T): N 118.250 118.250 118.594 -0.344 RESID 758 (T): HA 4.264 4.264 4.050 0.214 RESID 758 (T): H 8.140 8.140 7.999 0.141 RESID 759 (Y): N 123.728 123.728 125.513 -1.785 RESID 759 (Y): HA 4.528 4.528 4.359 0.169 RESID 759 (Y): H 8.233 8.233 7.414 0.819 RESID 760 (R): N 124.423 124.423 121.200 3.223 RESID 760 (R): HA 4.241 4.241 4.528 -0.287 RESID 760 (R): H 8.226 8.226 8.782 -0.556 RESID 761 (G): N 109.761 109.761 109.695 0.066 RESID 761 (G): H 7.700 7.700 8.304 -0.604 N HA C CA CB H RESID 718 (L): 9.623 -0.189 ----- ----- ----- -0.512 RESID 719 (I): 6.885 0.182 ----- ----- ----- -0.051 RESID 720 (T): 5.411 0.415 ----- ----- ----- -0.042 RESID 721 (I): 9.948 -0.466 ----- ----- ----- 0.015 RESID 722 (H): 3.443 -0.382 ----- ----- ----- 0.025 RESID 723 (D): 2.419 1.919 ----- ----- ----- -0.119 RESID 724 (R): 4.978 -0.510 ----- ----- ----- 1.113 RESID 725 (K): 1.566 0.030 ----- ----- ----- 0.869 RESID 726 (E): 0.481 0.299 ----- ----- ----- 0.862 RESID 727 (F): 3.374 0.879 ----- ----- ----- 1.060 RESID 728 (A): 3.148 -0.121 ----- ----- ----- 1.082 RESID 729 (K): 2.190 -0.288 ----- ----- ----- 0.793 RESID 730 (F): 5.571 0.192 ----- ----- ----- -0.304 RESID 731 (E): 5.839 0.605 ----- ----- ----- -0.145 RESID 732 (E): 1.459 -0.137 ----- ----- ----- 0.133 RESID 733 (E): 2.921 -0.149 ----- ----- ----- -0.417 RESID 734 (R): -2.587 -0.090 ----- ----- ----- -0.867 RESID 735 (A): 4.243 -0.140 ----- ----- ----- -0.397 RESID 736 (R): 3.565 -0.056 ----- ----- ----- 0.072 RESID 737 (A): 4.121 0.109 ----- ----- ----- -1.692 RESID 738 (K): 0.791 0.262 ----- ----- ----- -0.073 RESID 739 (W): 4.668 0.031 ----- ----- ----- 0.610 RESID 740 (D): 4.617 -0.432 ----- ----- ----- -0.779 RESID 741 (T): -0.603 0.271 ----- ----- ----- -0.269 RESID 742 (A): 3.548 -0.099 ----- ----- ----- -0.370 RESID 743 (N): -0.108 -0.214 ----- ----- ----- -0.321 RESID 744 (N): 0.553 -0.380 ----- ----- ----- -0.104 RESID 745 (P): ----- -0.118 ----- ----- ----- ----- RESID 749 (E): 2.709 -0.264 ----- ----- ----- 0.086 RESID 750 (A): 1.476 -0.182 ----- ----- ----- 0.551 RESID 751 (T): -2.894 -0.330 ----- ----- ----- -0.095 RESID 752 (S): -0.629 -0.496 ----- ----- ----- -0.281 RESID 753 (T): 0.781 -0.543 ----- ----- ----- -0.064 RESID 754 (F): -2.821 -0.115 ----- ----- ----- -0.500 RESID 755 (T): 3.331 0.869 ----- ----- ----- 1.042 RESID 756 (N): 1.413 0.033 ----- ----- ----- 0.148 RESID 757 (I): 5.844 -0.244 ----- ----- ----- 0.019 RESID 758 (T): -0.344 0.214 ----- ----- ----- 0.141 RESID 759 (Y): -1.785 0.169 ----- ----- ----- 0.819 RESID 760 (R): 3.223 -0.287 ----- ----- ----- -0.556 RESID 761 (G): 0.066 ----- ----- ----- ----- -0.604 DATA CS_STAT_INFO N RMS: 3.891 ppm Count: 41 Average Difference: -2.559 +/- 2.967 ppm DATA CS_STAT_INFO HA RMS: 0.443 ppm Count: 43 Average Difference: -0.018 +/- 0.448 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: 0.594 ppm Count: 41 Average Difference: -0.026 +/- 0.601 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 717 (L): N 123.186 123.186 121.329 1.857 RESID 717 (L): HA 4.300 4.300 4.338 -0.038 RESID 717 (L): H 8.121 8.121 8.159 -0.038 RESID 718 (L): N 123.575 123.575 116.975 6.600 RESID 718 (L): HA 4.350 4.350 4.380 -0.030 RESID 718 (L): H 8.189 8.189 8.075 0.114 RESID 719 (I): N 121.952 121.952 116.323 5.629 RESID 719 (I): HA 4.263 4.263 4.093 0.170 RESID 719 (I): H 8.079 8.079 7.812 0.267 RESID 720 (T): N 118.098 118.098 114.212 3.886 RESID 720 (T): HA 4.359 4.359 4.035 0.324 RESID 720 (T): H 8.296 8.296 7.647 0.649 RESID 721 (I): N 122.588 122.588 112.399 10.189 RESID 721 (I): HA 4.033 4.033 4.227 -0.194 RESID 721 (I): H 8.156 8.156 8.237 -0.081 RESID 722 (H): N 122.251 122.251 119.213 3.038 RESID 722 (H): HA 4.561 4.561 4.434 0.127 RESID 722 (H): H 8.346 8.346 7.976 0.370 RESID 723 (D): N 120.954 120.954 121.001 -0.047 RESID 723 (D): HA 4.552 4.552 4.172 0.380 RESID 723 (D): H 8.155 8.155 8.252 -0.097 RESID 724 (R): N 121.468 121.468 118.873 2.595 RESID 724 (R): HA 4.186 4.186 4.253 -0.067 RESID 724 (R): H 8.322 8.322 8.249 0.073 RESID 725 (K): N 121.800 121.800 118.084 3.716 RESID 725 (K): HA 4.173 4.173 4.197 -0.024 RESID 725 (K): H 8.382 8.382 7.536 0.846 RESID 726 (E): N 120.681 120.681 119.930 0.751 RESID 726 (E): HA 4.145 4.145 4.195 -0.050 RESID 726 (E): H 8.323 8.323 7.711 0.612 RESID 727 (F): N 120.355 120.355 116.871 3.484 RESID 727 (F): HA 4.486 4.486 4.386 0.101 RESID 727 (F): H 8.151 8.151 7.131 1.020 RESID 728 (A): N 123.526 123.526 120.744 2.782 RESID 728 (A): HA 4.190 4.190 4.174 0.016 RESID 728 (A): H 8.114 8.114 7.323 0.791 RESID 729 (K): N 119.476 119.476 117.083 2.393 RESID 729 (K): HA 4.151 4.151 4.403 -0.252 RESID 729 (K): H 7.957 7.957 7.931 0.026 RESID 730 (F): N 120.504 120.504 113.052 7.452 RESID 730 (F): HA 4.451 4.451 4.415 0.036 RESID 730 (F): H 8.040 8.040 7.284 0.756 RESID 731 (E): N 120.883 120.883 116.004 4.879 RESID 731 (E): HA 4.031 4.031 3.173 0.858 RESID 731 (E): H 8.281 8.281 8.491 -0.210 RESID 732 (E): N 120.686 120.686 119.478 1.208 RESID 732 (E): HA 4.039 4.039 4.293 -0.254 RESID 732 (E): H 8.222 8.222 8.018 0.204 RESID 733 (E): N 121.278 121.278 116.737 4.541 RESID 733 (E): HA 4.080 4.080 4.590 -0.510 RESID 733 (E): H 8.202 8.202 8.591 -0.389 RESID 734 (R): N 120.498 120.498 118.529 1.969 RESID 734 (R): HA 4.042 4.042 4.209 -0.167 RESID 734 (R): H 8.102 8.102 9.234 -1.132 RESID 735 (A): N 123.267 123.267 118.359 4.908 RESID 735 (A): HA 4.160 4.160 4.341 -0.181 RESID 735 (A): H 7.934 7.934 7.541 0.393 RESID 736 (R): N 118.979 118.979 115.934 3.045 RESID 736 (R): HA 4.111 4.111 3.924 0.187 RESID 736 (R): H 7.926 7.926 7.715 0.211 RESID 737 (A): N 122.585 122.585 117.013 5.572 RESID 737 (A): HA 4.160 4.160 4.160 0.000 RESID 737 (A): H 7.944 7.944 9.452 -1.508 RESID 738 (K): N 118.696 118.696 117.924 0.772 RESID 738 (K): HA 4.077 4.077 3.748 0.329 RESID 738 (K): H 7.875 7.875 7.979 -0.104 RESID 739 (W): N 120.356 120.356 115.745 4.611 RESID 739 (W): HA 4.631 4.631 4.592 0.039 RESID 739 (W): H 7.851 7.851 7.133 0.718 RESID 740 (D): N 121.704 121.704 117.010 4.694 RESID 740 (D): HA 4.626 4.626 4.919 -0.293 RESID 740 (D): H 8.186 8.186 8.996 -0.810 RESID 741 (T): N 113.983 113.983 114.394 -0.411 RESID 741 (T): HA 4.579 4.579 4.339 0.240 RESID 741 (T): H 7.981 7.981 8.708 -0.727 RESID 742 (A): N 124.742 124.742 121.407 3.335 RESID 742 (A): HA 4.191 4.191 4.616 -0.425 RESID 742 (A): H 8.158 8.158 8.006 0.152 RESID 743 (N): N 116.202 116.202 116.534 -0.332 RESID 743 (N): HA 4.600 4.600 4.804 -0.204 RESID 743 (N): H 8.103 8.103 8.325 -0.222 RESID 744 (N): N 119.857 119.857 119.221 0.636 RESID 744 (N): HA 4.886 4.886 5.122 -0.236 RESID 744 (N): H 8.095 8.095 8.713 -0.618 RESID 745 (P): HA 4.346 4.346 4.393 -0.047 RESID 749 (E): N 121.972 121.972 120.139 1.833 RESID 749 (E): HA 4.174 4.174 4.485 -0.311 RESID 749 (E): H 8.331 8.331 8.573 -0.242 RESID 750 (A): N 125.344 125.344 125.005 0.339 RESID 750 (A): HA 4.325 4.325 4.712 -0.387 RESID 750 (A): H 8.406 8.406 7.818 0.588 RESID 751 (T): N 112.838 112.838 117.241 -4.403 RESID 751 (T): HA 4.328 4.328 4.627 -0.299 RESID 751 (T): H 8.089 8.089 8.090 -0.001 RESID 752 (S): N 117.970 117.970 120.016 -2.046 RESID 752 (S): HA 4.490 4.490 4.951 -0.461 RESID 752 (S): H 8.272 8.272 8.744 -0.472 RESID 753 (T): N 115.676 115.676 115.014 0.662 RESID 753 (T): HA 4.333 4.333 5.644 -1.311 RESID 753 (T): H 8.090 8.090 8.043 0.047 RESID 754 (F): N 122.160 122.160 120.527 1.633 RESID 754 (F): HA 4.713 4.713 5.134 -0.421 RESID 754 (F): H 8.187 8.187 9.784 -1.597 RESID 755 (T): N 115.583 115.583 116.066 -0.483 RESID 755 (T): HA 4.265 4.265 3.629 0.636 RESID 755 (T): H 8.015 8.015 7.344 0.671 RESID 756 (N): N 121.324 121.324 115.564 5.760 RESID 756 (N): HA 4.753 4.753 4.597 0.156 RESID 756 (N): H 8.340 8.340 8.199 0.141 RESID 757 (I): N 121.251 121.251 114.492 6.759 RESID 757 (I): HA 4.176 4.176 4.056 0.120 RESID 757 (I): H 8.076 8.076 7.749 0.327 RESID 758 (T): N 118.250 118.250 117.340 0.910 RESID 758 (T): HA 4.264 4.264 4.282 -0.018 RESID 758 (T): H 8.140 8.140 7.880 0.260 RESID 759 (Y): N 123.728 123.728 123.939 -0.211 RESID 759 (Y): HA 4.528 4.528 4.788 -0.260 RESID 759 (Y): H 8.233 8.233 6.920 1.313 RESID 760 (R): N 124.423 124.423 120.246 4.177 RESID 760 (R): HA 4.241 4.241 4.471 -0.230 RESID 760 (R): H 8.226 8.226 8.361 -0.135 RESID 761 (G): N 109.761 109.761 110.200 -0.439 RESID 761 (G): H 7.700 7.700 8.083 -0.383 N HA C CA CB H RESID 718 (L): 6.600 -0.030 ----- ----- ----- 0.114 RESID 719 (I): 5.629 0.170 ----- ----- ----- 0.267 RESID 720 (T): 3.886 0.324 ----- ----- ----- 0.649 RESID 721 (I): 10.189 -0.194 ----- ----- ----- -0.081 RESID 722 (H): 3.038 0.127 ----- ----- ----- 0.370 RESID 723 (D): -0.047 0.380 ----- ----- ----- -0.097 RESID 724 (R): 2.595 -0.067 ----- ----- ----- 0.073 RESID 725 (K): 3.716 -0.024 ----- ----- ----- 0.846 RESID 726 (E): 0.751 -0.050 ----- ----- ----- 0.612 RESID 727 (F): 3.484 0.101 ----- ----- ----- 1.020 RESID 728 (A): 2.782 0.016 ----- ----- ----- 0.791 RESID 729 (K): 2.393 -0.252 ----- ----- ----- 0.026 RESID 730 (F): 7.452 0.036 ----- ----- ----- 0.756 RESID 731 (E): 4.879 0.858 ----- ----- ----- -0.210 RESID 732 (E): 1.208 -0.254 ----- ----- ----- 0.204 RESID 733 (E): 4.541 -0.510 ----- ----- ----- -0.389 RESID 734 (R): 1.969 -0.167 ----- ----- ----- -1.132 RESID 735 (A): 4.908 -0.181 ----- ----- ----- 0.393 RESID 736 (R): 3.045 0.187 ----- ----- ----- 0.211 RESID 737 (A): 5.572 0.000 ----- ----- ----- -1.508 RESID 738 (K): 0.772 0.329 ----- ----- ----- -0.104 RESID 739 (W): 4.611 0.039 ----- ----- ----- 0.718 RESID 740 (D): 4.694 -0.293 ----- ----- ----- -0.810 RESID 741 (T): -0.411 0.240 ----- ----- ----- -0.727 RESID 742 (A): 3.335 -0.425 ----- ----- ----- 0.152 RESID 743 (N): -0.332 -0.204 ----- ----- ----- -0.222 RESID 744 (N): 0.636 -0.236 ----- ----- ----- -0.618 RESID 745 (P): ----- -0.047 ----- ----- ----- ----- RESID 749 (E): 1.833 -0.311 ----- ----- ----- -0.242 RESID 750 (A): 0.339 -0.387 ----- ----- ----- 0.588 RESID 751 (T): -4.403 -0.299 ----- ----- ----- -0.001 RESID 752 (S): -2.046 -0.461 ----- ----- ----- -0.472 RESID 753 (T): 0.662 -1.311 ----- ----- ----- 0.047 RESID 754 (F): 1.633 -0.421 ----- ----- ----- -1.597 RESID 755 (T): -0.483 0.636 ----- ----- ----- 0.671 RESID 756 (N): 5.760 0.156 ----- ----- ----- 0.141 RESID 757 (I): 6.759 0.120 ----- ----- ----- 0.327 RESID 758 (T): 0.910 -0.018 ----- ----- ----- 0.260 RESID 759 (Y): -0.211 -0.260 ----- ----- ----- 1.313 RESID 760 (R): 4.177 -0.230 ----- ----- ----- -0.135 RESID 761 (G): -0.439 ----- ----- ----- ----- -0.383 DATA CS_STAT_INFO N RMS: 3.847 ppm Count: 41 Average Difference: -2.640 +/- 2.833 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 43 Average Difference: 0.058 +/- 0.348 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: 0.622 ppm Count: 41 Average Difference: -0.044 +/- 0.628 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 717 (L): N 123.186 123.186 121.017 2.169 RESID 717 (L): HA 4.300 4.300 4.528 -0.228 RESID 717 (L): H 8.121 8.121 7.839 0.282 RESID 718 (L): N 123.575 123.575 116.489 7.086 RESID 718 (L): HA 4.350 4.350 4.543 -0.193 RESID 718 (L): H 8.189 8.189 7.713 0.476 RESID 719 (I): N 121.952 121.952 113.040 8.912 RESID 719 (I): HA 4.263 4.263 4.087 0.176 RESID 719 (I): H 8.079 8.079 7.968 0.111 RESID 720 (T): N 118.098 118.098 114.660 3.438 RESID 720 (T): HA 4.359 4.359 3.862 0.497 RESID 720 (T): H 8.296 8.296 7.925 0.371 RESID 721 (I): N 122.588 122.588 113.355 9.233 RESID 721 (I): HA 4.033 4.033 4.177 -0.144 RESID 721 (I): H 8.156 8.156 7.636 0.520 RESID 722 (H): N 122.251 122.251 117.711 4.540 RESID 722 (H): HA 4.561 4.561 4.628 -0.067 RESID 722 (H): H 8.346 8.346 7.855 0.491 RESID 723 (D): N 120.954 120.954 120.820 0.134 RESID 723 (D): HA 4.552 4.552 2.657 1.895 RESID 723 (D): H 8.155 8.155 8.428 -0.273 RESID 724 (R): N 121.468 121.468 116.987 4.481 RESID 724 (R): HA 4.186 4.186 4.367 -0.181 RESID 724 (R): H 8.322 8.322 7.951 0.371 RESID 725 (K): N 121.800 121.800 120.077 1.723 RESID 725 (K): HA 4.173 4.173 4.101 0.072 RESID 725 (K): H 8.382 8.382 7.775 0.607 RESID 726 (E): N 120.681 120.681 117.109 3.572 RESID 726 (E): HA 4.145 4.145 4.382 -0.237 RESID 726 (E): H 8.323 8.323 7.659 0.664 RESID 727 (F): N 120.355 120.355 116.259 4.096 RESID 727 (F): HA 4.486 4.486 4.012 0.474 RESID 727 (F): H 8.151 8.151 6.904 1.247 RESID 728 (A): N 123.526 123.526 121.101 2.425 RESID 728 (A): HA 4.190 4.190 4.224 -0.034 RESID 728 (A): H 8.114 8.114 7.250 0.864 RESID 729 (K): N 119.476 119.476 116.729 2.747 RESID 729 (K): HA 4.151 4.151 4.481 -0.330 RESID 729 (K): H 7.957 7.957 7.339 0.618 RESID 730 (F): N 120.504 120.504 114.036 6.468 RESID 730 (F): HA 4.451 4.451 4.412 0.039 RESID 730 (F): H 8.040 8.040 7.620 0.420 RESID 731 (E): N 120.883 120.883 116.033 4.850 RESID 731 (E): HA 4.031 4.031 3.356 0.675 RESID 731 (E): H 8.281 8.281 8.447 -0.166 RESID 732 (E): N 120.686 120.686 119.620 1.066 RESID 732 (E): HA 4.039 4.039 4.150 -0.111 RESID 732 (E): H 8.222 8.222 8.133 0.089 RESID 733 (E): N 121.278 121.278 118.643 2.635 RESID 733 (E): HA 4.080 4.080 4.699 -0.619 RESID 733 (E): H 8.202 8.202 8.473 -0.271 RESID 734 (R): N 120.498 120.498 120.513 -0.015 RESID 734 (R): HA 4.042 4.042 4.290 -0.248 RESID 734 (R): H 8.102 8.102 9.110 -1.008 RESID 735 (A): N 123.267 123.267 119.151 4.116 RESID 735 (A): HA 4.160 4.160 4.420 -0.260 RESID 735 (A): H 7.934 7.934 7.525 0.409 RESID 736 (R): N 118.979 118.979 117.738 1.241 RESID 736 (R): HA 4.111 4.111 4.037 0.074 RESID 736 (R): H 7.926 7.926 7.775 0.151 RESID 737 (A): N 122.585 122.585 117.531 5.054 RESID 737 (A): HA 4.160 4.160 4.160 -0.000 RESID 737 (A): H 7.944 7.944 9.421 -1.477 RESID 738 (K): N 118.696 118.696 117.592 1.104 RESID 738 (K): HA 4.077 4.077 3.753 0.324 RESID 738 (K): H 7.875 7.875 7.780 0.095 RESID 739 (W): N 120.356 120.356 115.146 5.210 RESID 739 (W): HA 4.631 4.631 4.578 0.053 RESID 739 (W): H 7.851 7.851 6.939 0.912 RESID 740 (D): N 121.704 121.704 117.942 3.762 RESID 740 (D): HA 4.626 4.626 4.810 -0.184 RESID 740 (D): H 8.186 8.186 9.096 -0.910 RESID 741 (T): N 113.983 113.983 118.396 -4.413 RESID 741 (T): HA 4.579 4.579 4.549 0.030 RESID 741 (T): H 7.981 7.981 8.860 -0.879 RESID 742 (A): N 124.742 124.742 122.305 2.437 RESID 742 (A): HA 4.191 4.191 4.694 -0.503 RESID 742 (A): H 8.158 8.158 8.198 -0.040 RESID 743 (N): N 116.202 116.202 117.361 -1.159 RESID 743 (N): HA 4.600 4.600 4.682 -0.082 RESID 743 (N): H 8.103 8.103 8.809 -0.706 RESID 744 (N): N 119.857 119.857 118.124 1.733 RESID 744 (N): HA 4.886 4.886 5.101 -0.215 RESID 744 (N): H 8.095 8.095 8.705 -0.610 RESID 745 (P): HA 4.346 4.346 4.376 -0.030 RESID 749 (E): N 121.972 121.972 119.549 2.423 RESID 749 (E): HA 4.174 4.174 4.448 -0.274 RESID 749 (E): H 8.331 8.331 8.778 -0.447 RESID 750 (A): N 125.344 125.344 125.529 -0.185 RESID 750 (A): HA 4.325 4.325 4.749 -0.424 RESID 750 (A): H 8.406 8.406 8.000 0.406 RESID 751 (T): N 112.838 112.838 116.802 -3.964 RESID 751 (T): HA 4.328 4.328 4.671 -0.343 RESID 751 (T): H 8.089 8.089 8.147 -0.058 RESID 752 (S): N 117.970 117.970 117.662 0.308 RESID 752 (S): HA 4.490 4.490 4.817 -0.327 RESID 752 (S): H 8.272 8.272 8.599 -0.327 RESID 753 (T): N 115.676 115.676 120.284 -4.608 RESID 753 (T): HA 4.333 4.333 4.857 -0.524 RESID 753 (T): H 8.090 8.090 8.361 -0.271 RESID 754 (F): N 122.160 122.160 124.169 -2.009 RESID 754 (F): HA 4.713 4.713 5.066 -0.353 RESID 754 (F): H 8.187 8.187 8.481 -0.294 RESID 755 (T): N 115.583 115.583 113.641 1.942 RESID 755 (T): HA 4.265 4.265 3.917 0.348 RESID 755 (T): H 8.015 8.015 7.448 0.567 RESID 756 (N): N 121.324 121.324 116.958 4.366 RESID 756 (N): HA 4.753 4.753 4.192 0.561 RESID 756 (N): H 8.340 8.340 7.662 0.678 RESID 757 (I): N 121.251 121.251 118.035 3.216 RESID 757 (I): HA 4.176 4.176 4.482 -0.306 RESID 757 (I): H 8.076 8.076 7.827 0.249 RESID 758 (T): N 118.250 118.250 120.078 -1.828 RESID 758 (T): HA 4.264 4.264 4.620 -0.356 RESID 758 (T): H 8.140 8.140 8.815 -0.675 RESID 759 (Y): N 123.728 123.728 124.432 -0.704 RESID 759 (Y): HA 4.528 4.528 4.858 -0.330 RESID 759 (Y): H 8.233 8.233 8.488 -0.255 RESID 760 (R): N 124.423 124.423 119.725 4.698 RESID 760 (R): HA 4.241 4.241 4.540 -0.299 RESID 760 (R): H 8.226 8.226 7.552 0.674 RESID 761 (G): N 109.761 109.761 111.176 -1.415 RESID 761 (G): H 7.700 7.700 7.840 -0.140 N HA C CA CB H RESID 718 (L): 7.086 -0.193 ----- ----- ----- 0.476 RESID 719 (I): 8.912 0.176 ----- ----- ----- 0.111 RESID 720 (T): 3.438 0.497 ----- ----- ----- 0.371 RESID 721 (I): 9.233 -0.144 ----- ----- ----- 0.520 RESID 722 (H): 4.540 -0.067 ----- ----- ----- 0.491 RESID 723 (D): 0.134 1.895 ----- ----- ----- -0.273 RESID 724 (R): 4.481 -0.181 ----- ----- ----- 0.371 RESID 725 (K): 1.723 0.072 ----- ----- ----- 0.607 RESID 726 (E): 3.572 -0.237 ----- ----- ----- 0.664 RESID 727 (F): 4.096 0.474 ----- ----- ----- 1.247 RESID 728 (A): 2.425 -0.034 ----- ----- ----- 0.864 RESID 729 (K): 2.747 -0.330 ----- ----- ----- 0.618 RESID 730 (F): 6.468 0.039 ----- ----- ----- 0.420 RESID 731 (E): 4.850 0.675 ----- ----- ----- -0.166 RESID 732 (E): 1.066 -0.111 ----- ----- ----- 0.089 RESID 733 (E): 2.635 -0.619 ----- ----- ----- -0.271 RESID 734 (R): -0.015 -0.248 ----- ----- ----- -1.008 RESID 735 (A): 4.116 -0.260 ----- ----- ----- 0.409 RESID 736 (R): 1.241 0.074 ----- ----- ----- 0.151 RESID 737 (A): 5.054 -0.000 ----- ----- ----- -1.477 RESID 738 (K): 1.104 0.324 ----- ----- ----- 0.095 RESID 739 (W): 5.210 0.053 ----- ----- ----- 0.912 RESID 740 (D): 3.762 -0.184 ----- ----- ----- -0.910 RESID 741 (T): -4.413 0.030 ----- ----- ----- -0.879 RESID 742 (A): 2.437 -0.503 ----- ----- ----- -0.040 RESID 743 (N): -1.159 -0.082 ----- ----- ----- -0.706 RESID 744 (N): 1.733 -0.215 ----- ----- ----- -0.610 RESID 745 (P): ----- -0.030 ----- ----- ----- ----- RESID 749 (E): 2.423 -0.274 ----- ----- ----- -0.447 RESID 750 (A): -0.185 -0.424 ----- ----- ----- 0.406 RESID 751 (T): -3.964 -0.343 ----- ----- ----- -0.058 RESID 752 (S): 0.308 -0.327 ----- ----- ----- -0.327 RESID 753 (T): -4.608 -0.524 ----- ----- ----- -0.271 RESID 754 (F): -2.009 -0.353 ----- ----- ----- -0.294 RESID 755 (T): 1.942 0.348 ----- ----- ----- 0.567 RESID 756 (N): 4.366 0.561 ----- ----- ----- 0.678 RESID 757 (I): 3.216 -0.306 ----- ----- ----- 0.249 RESID 758 (T): -1.828 -0.356 ----- ----- ----- -0.675 RESID 759 (Y): -0.704 -0.330 ----- ----- ----- -0.255 RESID 760 (R): 4.698 -0.299 ----- ----- ----- 0.674 RESID 761 (G): -1.415 ----- ----- ----- ----- -0.140 DATA CS_STAT_INFO N RMS: 3.876 ppm Count: 41 Average Difference: -2.217 +/- 3.219 ppm DATA CS_STAT_INFO HA RMS: 0.421 ppm Count: 43 Average Difference: 0.039 +/- 0.425 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: 0.587 ppm Count: 41 Average Difference: -0.060 +/- 0.591 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 717 (L): N 123.186 123.186 121.821 1.365 RESID 717 (L): HA 4.300 4.300 4.569 -0.269 RESID 717 (L): H 8.121 8.121 8.884 -0.763 RESID 718 (L): N 123.575 123.575 117.655 5.920 RESID 718 (L): HA 4.350 4.350 4.470 -0.120 RESID 718 (L): H 8.189 8.189 8.022 0.167 RESID 719 (I): N 121.952 121.952 113.507 8.445 RESID 719 (I): HA 4.263 4.263 4.243 0.020 RESID 719 (I): H 8.079 8.079 7.680 0.399 RESID 720 (T): N 118.098 118.098 112.448 5.650 RESID 720 (T): HA 4.359 4.359 3.924 0.435 RESID 720 (T): H 8.296 8.296 7.761 0.535 RESID 721 (I): N 122.588 122.588 112.769 9.819 RESID 721 (I): HA 4.033 4.033 4.233 -0.200 RESID 721 (I): H 8.156 8.156 7.426 0.730 RESID 722 (H): N 122.251 122.251 118.382 3.869 RESID 722 (H): HA 4.561 4.561 4.634 -0.073 RESID 722 (H): H 8.346 8.346 8.241 0.105 RESID 723 (D): N 120.954 120.954 120.891 0.063 RESID 723 (D): HA 4.552 4.552 3.802 0.750 RESID 723 (D): H 8.155 8.155 8.299 -0.144 RESID 724 (R): N 121.468 121.468 117.773 3.695 RESID 724 (R): HA 4.186 4.186 4.166 0.020 RESID 724 (R): H 8.322 8.322 8.095 0.227 RESID 725 (K): N 121.800 121.800 118.072 3.728 RESID 725 (K): HA 4.173 4.173 4.173 0.000 RESID 725 (K): H 8.382 8.382 7.241 1.141 RESID 726 (E): N 120.681 120.681 118.258 2.423 RESID 726 (E): HA 4.145 4.145 4.371 -0.226 RESID 726 (E): H 8.323 8.323 7.715 0.608 RESID 727 (F): N 120.355 120.355 116.283 4.072 RESID 727 (F): HA 4.486 4.486 3.664 0.822 RESID 727 (F): H 8.151 8.151 6.794 1.357 RESID 728 (A): N 123.526 123.526 122.027 1.499 RESID 728 (A): HA 4.190 4.190 4.202 -0.012 RESID 728 (A): H 8.114 8.114 7.178 0.936 RESID 729 (K): N 119.476 119.476 115.961 3.515 RESID 729 (K): HA 4.151 4.151 4.536 -0.385 RESID 729 (K): H 7.957 7.957 7.435 0.522 RESID 730 (F): N 120.504 120.504 115.894 4.610 RESID 730 (F): HA 4.451 4.451 4.193 0.258 RESID 730 (F): H 8.040 8.040 7.581 0.459 RESID 731 (E): N 120.883 120.883 116.617 4.266 RESID 731 (E): HA 4.031 4.031 3.475 0.556 RESID 731 (E): H 8.281 8.281 8.207 0.074 RESID 732 (E): N 120.686 120.686 119.372 1.314 RESID 732 (E): HA 4.039 4.039 4.148 -0.109 RESID 732 (E): H 8.222 8.222 8.012 0.210 RESID 733 (E): N 121.278 121.278 118.786 2.492 RESID 733 (E): HA 4.080 4.080 4.681 -0.601 RESID 733 (E): H 8.202 8.202 8.483 -0.281 RESID 734 (R): N 120.498 120.498 120.471 0.027 RESID 734 (R): HA 4.042 4.042 4.172 -0.130 RESID 734 (R): H 8.102 8.102 9.119 -1.017 RESID 735 (A): N 123.267 123.267 118.709 4.558 RESID 735 (A): HA 4.160 4.160 4.337 -0.177 RESID 735 (A): H 7.934 7.934 8.296 -0.362 RESID 736 (R): N 118.979 118.979 115.786 3.193 RESID 736 (R): HA 4.111 4.111 3.938 0.173 RESID 736 (R): H 7.926 7.926 7.944 -0.018 RESID 737 (A): N 122.585 122.585 122.929 -0.344 RESID 737 (A): HA 4.160 4.160 4.022 0.138 RESID 737 (A): H 7.944 7.944 9.658 -1.714 RESID 738 (K): N 118.696 118.696 119.328 -0.632 RESID 738 (K): HA 4.077 4.077 3.624 0.453 RESID 738 (K): H 7.875 7.875 8.270 -0.395 RESID 739 (W): N 120.356 120.356 115.553 4.803 RESID 739 (W): HA 4.631 4.631 4.686 -0.055 RESID 739 (W): H 7.851 7.851 6.968 0.883 RESID 740 (D): N 121.704 121.704 117.980 3.724 RESID 740 (D): HA 4.626 4.626 4.631 -0.005 RESID 740 (D): H 8.186 8.186 9.299 -1.113 RESID 741 (T): N 113.983 113.983 112.692 1.291 RESID 741 (T): HA 4.579 4.579 4.185 0.394 RESID 741 (T): H 7.981 7.981 8.865 -0.884 RESID 742 (A): N 124.742 124.742 120.730 4.012 RESID 742 (A): HA 4.191 4.191 4.372 -0.181 RESID 742 (A): H 8.158 8.158 8.347 -0.189 RESID 743 (N): N 116.202 116.202 116.779 -0.577 RESID 743 (N): HA 4.600 4.600 4.826 -0.226 RESID 743 (N): H 8.103 8.103 8.421 -0.318 RESID 744 (N): N 119.857 119.857 118.950 0.907 RESID 744 (N): HA 4.886 4.886 5.208 -0.322 RESID 744 (N): H 8.095 8.095 8.324 -0.229 RESID 745 (P): HA 4.346 4.346 4.454 -0.108 RESID 749 (E): N 121.972 121.972 120.695 1.277 RESID 749 (E): HA 4.174 4.174 4.387 -0.213 RESID 749 (E): H 8.331 8.331 8.637 -0.306 RESID 750 (A): N 125.344 125.344 121.025 4.319 RESID 750 (A): HA 4.325 4.325 4.630 -0.305 RESID 750 (A): H 8.406 8.406 7.867 0.539 RESID 751 (T): N 112.838 112.838 114.607 -1.769 RESID 751 (T): HA 4.328 4.328 4.814 -0.486 RESID 751 (T): H 8.089 8.089 8.418 -0.329 RESID 752 (S): N 117.970 117.970 119.906 -1.936 RESID 752 (S): HA 4.490 4.490 4.595 -0.105 RESID 752 (S): H 8.272 8.272 9.500 -1.228 RESID 753 (T): N 115.676 115.676 111.614 4.062 RESID 753 (T): HA 4.333 4.333 4.852 -0.519 RESID 753 (T): H 8.090 8.090 7.672 0.418 RESID 754 (F): N 122.160 122.160 117.458 4.702 RESID 754 (F): HA 4.713 4.713 4.925 -0.212 RESID 754 (F): H 8.187 8.187 8.545 -0.358 RESID 755 (T): N 115.583 115.583 112.958 2.625 RESID 755 (T): HA 4.265 4.265 4.022 0.243 RESID 755 (T): H 8.015 8.015 7.705 0.310 RESID 756 (N): N 121.324 121.324 116.894 4.430 RESID 756 (N): HA 4.753 4.753 4.985 -0.232 RESID 756 (N): H 8.340 8.340 7.877 0.463 RESID 757 (I): N 121.251 121.251 116.128 5.123 RESID 757 (I): HA 4.176 4.176 4.825 -0.649 RESID 757 (I): H 8.076 8.076 8.379 -0.303 RESID 758 (T): N 118.250 118.250 112.927 5.323 RESID 758 (T): HA 4.264 4.264 4.228 0.036 RESID 758 (T): H 8.140 8.140 8.173 -0.033 RESID 759 (Y): N 123.728 123.728 121.574 2.154 RESID 759 (Y): HA 4.528 4.528 4.108 0.420 RESID 759 (Y): H 8.233 8.233 8.179 0.054 RESID 760 (R): N 124.423 124.423 118.661 5.762 RESID 760 (R): HA 4.241 4.241 4.325 -0.084 RESID 760 (R): H 8.226 8.226 7.106 1.120 RESID 761 (G): N 109.761 109.761 107.769 1.992 RESID 761 (G): H 7.700 7.700 7.243 0.457 N HA C CA CB H RESID 718 (L): 5.920 -0.120 ----- ----- ----- 0.167 RESID 719 (I): 8.445 0.020 ----- ----- ----- 0.399 RESID 720 (T): 5.650 0.435 ----- ----- ----- 0.535 RESID 721 (I): 9.819 -0.200 ----- ----- ----- 0.730 RESID 722 (H): 3.869 -0.073 ----- ----- ----- 0.105 RESID 723 (D): 0.063 0.750 ----- ----- ----- -0.144 RESID 724 (R): 3.695 0.020 ----- ----- ----- 0.227 RESID 725 (K): 3.728 0.000 ----- ----- ----- 1.141 RESID 726 (E): 2.423 -0.226 ----- ----- ----- 0.608 RESID 727 (F): 4.072 0.822 ----- ----- ----- 1.357 RESID 728 (A): 1.499 -0.012 ----- ----- ----- 0.936 RESID 729 (K): 3.515 -0.385 ----- ----- ----- 0.522 RESID 730 (F): 4.610 0.258 ----- ----- ----- 0.459 RESID 731 (E): 4.266 0.556 ----- ----- ----- 0.074 RESID 732 (E): 1.314 -0.109 ----- ----- ----- 0.210 RESID 733 (E): 2.492 -0.601 ----- ----- ----- -0.281 RESID 734 (R): 0.027 -0.130 ----- ----- ----- -1.017 RESID 735 (A): 4.558 -0.177 ----- ----- ----- -0.362 RESID 736 (R): 3.193 0.173 ----- ----- ----- -0.018 RESID 737 (A): -0.344 0.138 ----- ----- ----- -1.714 RESID 738 (K): -0.632 0.453 ----- ----- ----- -0.395 RESID 739 (W): 4.803 -0.055 ----- ----- ----- 0.883 RESID 740 (D): 3.724 -0.005 ----- ----- ----- -1.113 RESID 741 (T): 1.291 0.394 ----- ----- ----- -0.884 RESID 742 (A): 4.012 -0.181 ----- ----- ----- -0.189 RESID 743 (N): -0.577 -0.226 ----- ----- ----- -0.318 RESID 744 (N): 0.907 -0.322 ----- ----- ----- -0.229 RESID 745 (P): ----- -0.108 ----- ----- ----- ----- RESID 749 (E): 1.277 -0.213 ----- ----- ----- -0.306 RESID 750 (A): 4.319 -0.305 ----- ----- ----- 0.539 RESID 751 (T): -1.769 -0.486 ----- ----- ----- -0.329 RESID 752 (S): -1.936 -0.105 ----- ----- ----- -1.228 RESID 753 (T): 4.062 -0.519 ----- ----- ----- 0.418 RESID 754 (F): 4.702 -0.212 ----- ----- ----- -0.358 RESID 755 (T): 2.625 0.243 ----- ----- ----- 0.310 RESID 756 (N): 4.430 -0.232 ----- ----- ----- 0.463 RESID 757 (I): 5.123 -0.649 ----- ----- ----- -0.303 RESID 758 (T): 5.323 0.036 ----- ----- ----- -0.033 RESID 759 (Y): 2.154 0.420 ----- ----- ----- 0.054 RESID 760 (R): 5.762 -0.084 ----- ----- ----- 1.120 RESID 761 (G): 1.992 ----- ----- ----- ----- 0.457 DATA CS_STAT_INFO N RMS: 3.950 ppm Count: 41 Average Difference: -3.068 +/- 2.519 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 43 Average Difference: 0.012 +/- 0.340 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: 0.664 ppm Count: 41 Average Difference: -0.042 +/- 0.671 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 717 (L): N 123.186 123.186 119.813 3.373 RESID 717 (L): HA 4.300 4.300 4.324 -0.024 RESID 717 (L): H 8.121 8.121 8.338 -0.217 RESID 718 (L): N 123.575 123.575 113.895 9.680 RESID 718 (L): HA 4.350 4.350 4.559 -0.209 RESID 718 (L): H 8.189 8.189 8.889 -0.700 RESID 719 (I): N 121.952 121.952 115.052 6.900 RESID 719 (I): HA 4.263 4.263 4.221 0.042 RESID 719 (I): H 8.079 8.079 8.357 -0.278 RESID 720 (T): N 118.098 118.098 113.982 4.116 RESID 720 (T): HA 4.359 4.359 3.890 0.469 RESID 720 (T): H 8.296 8.296 8.631 -0.335 RESID 721 (I): N 122.588 122.588 114.677 7.911 RESID 721 (I): HA 4.033 4.033 4.303 -0.270 RESID 721 (I): H 8.156 8.156 7.746 0.410 RESID 722 (H): N 122.251 122.251 117.302 4.949 RESID 722 (H): HA 4.561 4.561 4.744 -0.183 RESID 722 (H): H 8.346 8.346 7.968 0.378 RESID 723 (D): N 120.954 120.954 119.639 1.315 RESID 723 (D): HA 4.552 4.552 2.489 2.063 RESID 723 (D): H 8.155 8.155 8.294 -0.139 RESID 724 (R): N 121.468 121.468 115.799 5.669 RESID 724 (R): HA 4.186 4.186 4.656 -0.470 RESID 724 (R): H 8.322 8.322 8.171 0.151 RESID 725 (K): N 121.800 121.800 121.281 0.519 RESID 725 (K): HA 4.173 4.173 4.059 0.114 RESID 725 (K): H 8.382 8.382 8.113 0.269 RESID 726 (E): N 120.681 120.681 116.753 3.928 RESID 726 (E): HA 4.145 4.145 4.304 -0.159 RESID 726 (E): H 8.323 8.323 7.708 0.615 RESID 727 (F): N 120.355 120.355 116.616 3.739 RESID 727 (F): HA 4.486 4.486 3.865 0.621 RESID 727 (F): H 8.151 8.151 7.276 0.875 RESID 728 (A): N 123.526 123.526 120.867 2.659 RESID 728 (A): HA 4.190 4.190 4.300 -0.110 RESID 728 (A): H 8.114 8.114 7.509 0.605 RESID 729 (K): N 119.476 119.476 116.596 2.880 RESID 729 (K): HA 4.151 4.151 4.396 -0.245 RESID 729 (K): H 7.957 7.957 7.329 0.628 RESID 730 (F): N 120.504 120.504 114.373 6.131 RESID 730 (F): HA 4.451 4.451 4.122 0.329 RESID 730 (F): H 8.040 8.040 7.503 0.537 RESID 731 (E): N 120.883 120.883 116.282 4.601 RESID 731 (E): HA 4.031 4.031 3.536 0.495 RESID 731 (E): H 8.281 8.281 8.385 -0.104 RESID 732 (E): N 120.686 120.686 118.999 1.687 RESID 732 (E): HA 4.039 4.039 4.231 -0.192 RESID 732 (E): H 8.222 8.222 8.015 0.207 RESID 733 (E): N 121.278 121.278 118.657 2.621 RESID 733 (E): HA 4.080 4.080 4.615 -0.535 RESID 733 (E): H 8.202 8.202 8.299 -0.097 RESID 734 (R): N 120.498 120.498 122.653 -2.155 RESID 734 (R): HA 4.042 4.042 4.369 -0.327 RESID 734 (R): H 8.102 8.102 8.948 -0.846 RESID 735 (A): N 123.267 123.267 120.196 3.071 RESID 735 (A): HA 4.160 4.160 4.395 -0.235 RESID 735 (A): H 7.934 7.934 7.738 0.196 RESID 736 (R): N 118.979 118.979 116.444 2.535 RESID 736 (R): HA 4.111 4.111 4.011 0.100 RESID 736 (R): H 7.926 7.926 7.963 -0.037 RESID 737 (A): N 122.585 122.585 117.509 5.076 RESID 737 (A): HA 4.160 4.160 4.003 0.157 RESID 737 (A): H 7.944 7.944 9.001 -1.057 RESID 738 (K): N 118.696 118.696 118.178 0.518 RESID 738 (K): HA 4.077 4.077 3.742 0.335 RESID 738 (K): H 7.875 7.875 6.940 0.935 RESID 739 (W): N 120.356 120.356 116.298 4.058 RESID 739 (W): HA 4.631 4.631 4.536 0.095 RESID 739 (W): H 7.851 7.851 6.962 0.889 RESID 740 (D): N 121.704 121.704 115.526 6.178 RESID 740 (D): HA 4.626 4.626 4.329 0.297 RESID 740 (D): H 8.186 8.186 9.207 -1.021 RESID 741 (T): N 113.983 113.983 109.565 4.418 RESID 741 (T): HA 4.579 4.579 4.378 0.201 RESID 741 (T): H 7.981 7.981 8.414 -0.433 RESID 742 (A): N 124.742 124.742 121.472 3.270 RESID 742 (A): HA 4.191 4.191 4.045 0.146 RESID 742 (A): H 8.158 8.158 7.819 0.339 RESID 743 (N): N 116.202 116.202 115.113 1.089 RESID 743 (N): HA 4.600 4.600 4.860 -0.260 RESID 743 (N): H 8.103 8.103 7.959 0.144 RESID 744 (N): N 119.857 119.857 117.774 2.083 RESID 744 (N): HA 4.886 4.886 5.114 -0.228 RESID 744 (N): H 8.095 8.095 8.207 -0.112 RESID 745 (P): HA 4.346 4.346 4.306 0.040 RESID 749 (E): N 121.972 121.972 122.451 -0.479 RESID 749 (E): HA 4.174 4.174 4.524 -0.350 RESID 749 (E): H 8.331 8.331 8.394 -0.063 RESID 750 (A): N 125.344 125.344 120.477 4.867 RESID 750 (A): HA 4.325 4.325 4.756 -0.431 RESID 750 (A): H 8.406 8.406 7.491 0.915 RESID 751 (T): N 112.838 112.838 113.887 -1.049 RESID 751 (T): HA 4.328 4.328 4.717 -0.389 RESID 751 (T): H 8.089 8.089 7.898 0.191 RESID 752 (S): N 117.970 117.970 119.707 -1.737 RESID 752 (S): HA 4.490 4.490 4.588 -0.098 RESID 752 (S): H 8.272 8.272 8.567 -0.295 RESID 753 (T): N 115.676 115.676 114.052 1.624 RESID 753 (T): HA 4.333 4.333 5.393 -1.060 RESID 753 (T): H 8.090 8.090 7.939 0.151 RESID 754 (F): N 122.160 122.160 117.973 4.187 RESID 754 (F): HA 4.713 4.713 4.897 -0.184 RESID 754 (F): H 8.187 8.187 8.302 -0.115 RESID 755 (T): N 115.583 115.583 115.314 0.269 RESID 755 (T): HA 4.265 4.265 4.052 0.213 RESID 755 (T): H 8.015 8.015 7.303 0.712 RESID 756 (N): N 121.324 121.324 117.892 3.432 RESID 756 (N): HA 4.753 4.753 4.754 -0.001 RESID 756 (N): H 8.340 8.340 7.721 0.619 RESID 757 (I): N 121.251 121.251 118.223 3.028 RESID 757 (I): HA 4.176 4.176 4.401 -0.225 RESID 757 (I): H 8.076 8.076 8.409 -0.333 RESID 758 (T): N 118.250 118.250 116.692 1.558 RESID 758 (T): HA 4.264 4.264 4.116 0.148 RESID 758 (T): H 8.140 8.140 8.053 0.087 RESID 759 (Y): N 123.728 123.728 122.133 1.595 RESID 759 (Y): HA 4.528 4.528 4.480 0.048 RESID 759 (Y): H 8.233 8.233 7.183 1.050 RESID 760 (R): N 124.423 124.423 120.012 4.411 RESID 760 (R): HA 4.241 4.241 4.418 -0.177 RESID 760 (R): H 8.226 8.226 8.316 -0.090 RESID 761 (G): N 109.761 109.761 111.134 -1.373 RESID 761 (G): H 7.700 7.700 7.942 -0.242 N HA C CA CB H RESID 718 (L): 9.680 -0.209 ----- ----- ----- -0.700 RESID 719 (I): 6.900 0.042 ----- ----- ----- -0.278 RESID 720 (T): 4.116 0.469 ----- ----- ----- -0.335 RESID 721 (I): 7.911 -0.270 ----- ----- ----- 0.410 RESID 722 (H): 4.949 -0.183 ----- ----- ----- 0.378 RESID 723 (D): 1.315 2.063 ----- ----- ----- -0.139 RESID 724 (R): 5.669 -0.470 ----- ----- ----- 0.151 RESID 725 (K): 0.519 0.114 ----- ----- ----- 0.269 RESID 726 (E): 3.928 -0.159 ----- ----- ----- 0.615 RESID 727 (F): 3.739 0.621 ----- ----- ----- 0.875 RESID 728 (A): 2.659 -0.110 ----- ----- ----- 0.605 RESID 729 (K): 2.880 -0.245 ----- ----- ----- 0.628 RESID 730 (F): 6.131 0.329 ----- ----- ----- 0.537 RESID 731 (E): 4.601 0.495 ----- ----- ----- -0.104 RESID 732 (E): 1.687 -0.192 ----- ----- ----- 0.207 RESID 733 (E): 2.621 -0.535 ----- ----- ----- -0.097 RESID 734 (R): -2.155 -0.327 ----- ----- ----- -0.846 RESID 735 (A): 3.071 -0.235 ----- ----- ----- 0.196 RESID 736 (R): 2.535 0.100 ----- ----- ----- -0.037 RESID 737 (A): 5.076 0.157 ----- ----- ----- -1.057 RESID 738 (K): 0.518 0.335 ----- ----- ----- 0.935 RESID 739 (W): 4.058 0.095 ----- ----- ----- 0.889 RESID 740 (D): 6.178 0.297 ----- ----- ----- -1.021 RESID 741 (T): 4.418 0.201 ----- ----- ----- -0.433 RESID 742 (A): 3.270 0.146 ----- ----- ----- 0.339 RESID 743 (N): 1.089 -0.260 ----- ----- ----- 0.144 RESID 744 (N): 2.083 -0.228 ----- ----- ----- -0.112 RESID 745 (P): ----- 0.040 ----- ----- ----- ----- RESID 749 (E): -0.479 -0.350 ----- ----- ----- -0.063 RESID 750 (A): 4.867 -0.431 ----- ----- ----- 0.915 RESID 751 (T): -1.049 -0.389 ----- ----- ----- 0.191 RESID 752 (S): -1.737 -0.098 ----- ----- ----- -0.295 RESID 753 (T): 1.624 -1.060 ----- ----- ----- 0.151 RESID 754 (F): 4.187 -0.184 ----- ----- ----- -0.115 RESID 755 (T): 0.269 0.213 ----- ----- ----- 0.712 RESID 756 (N): 3.432 -0.001 ----- ----- ----- 0.619 RESID 757 (I): 3.028 -0.225 ----- ----- ----- -0.333 RESID 758 (T): 1.558 0.148 ----- ----- ----- 0.087 RESID 759 (Y): 1.595 0.048 ----- ----- ----- 1.050 RESID 760 (R): 4.411 -0.177 ----- ----- ----- -0.090 RESID 761 (G): -1.373 ----- ----- ----- ----- -0.242 DATA CS_STAT_INFO N RMS: 3.940 ppm Count: 41 Average Difference: -3.004 +/- 2.582 ppm DATA CS_STAT_INFO HA RMS: 0.449 ppm Count: 43 Average Difference: -0.007 +/- 0.454 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: 0.530 ppm Count: 41 Average Difference: -0.107 +/- 0.525 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 717 (L): N 123.186 123.186 120.515 2.671 RESID 717 (L): HA 4.300 4.300 4.577 -0.277 RESID 717 (L): H 8.121 8.121 7.893 0.228 RESID 718 (L): N 123.575 123.575 115.613 7.962 RESID 718 (L): HA 4.350 4.350 4.569 -0.219 RESID 718 (L): H 8.189 8.189 8.790 -0.601 RESID 719 (I): N 121.952 121.952 115.973 5.979 RESID 719 (I): HA 4.263 4.263 4.283 -0.020 RESID 719 (I): H 8.079 8.079 8.348 -0.269 RESID 720 (T): N 118.098 118.098 114.819 3.279 RESID 720 (T): HA 4.359 4.359 3.862 0.497 RESID 720 (T): H 8.296 8.296 8.137 0.159 RESID 721 (I): N 122.588 122.588 114.020 8.568 RESID 721 (I): HA 4.033 4.033 4.251 -0.218 RESID 721 (I): H 8.156 8.156 8.119 0.037 RESID 722 (H): N 122.251 122.251 117.889 4.362 RESID 722 (H): HA 4.561 4.561 4.801 -0.240 RESID 722 (H): H 8.346 8.346 7.921 0.425 RESID 723 (D): N 120.954 120.954 120.179 0.775 RESID 723 (D): HA 4.552 4.552 2.230 2.322 RESID 723 (D): H 8.155 8.155 8.189 -0.034 RESID 724 (R): N 121.468 121.468 114.774 6.694 RESID 724 (R): HA 4.186 4.186 4.786 -0.600 RESID 724 (R): H 8.322 8.322 7.948 0.374 RESID 725 (K): N 121.800 121.800 119.372 2.428 RESID 725 (K): HA 4.173 4.173 4.256 -0.083 RESID 725 (K): H 8.382 8.382 7.363 1.019 RESID 726 (E): N 120.681 120.681 119.509 1.172 RESID 726 (E): HA 4.145 4.145 4.025 0.120 RESID 726 (E): H 8.323 8.323 7.864 0.459 RESID 727 (F): N 120.355 120.355 116.249 4.106 RESID 727 (F): HA 4.486 4.486 4.380 0.106 RESID 727 (F): H 8.151 8.151 7.097 1.054 RESID 728 (A): N 123.526 123.526 120.884 2.642 RESID 728 (A): HA 4.190 4.190 4.230 -0.040 RESID 728 (A): H 8.114 8.114 7.445 0.669 RESID 729 (K): N 119.476 119.476 116.092 3.384 RESID 729 (K): HA 4.151 4.151 4.352 -0.201 RESID 729 (K): H 7.957 7.957 7.220 0.737 RESID 730 (F): N 120.504 120.504 114.094 6.410 RESID 730 (F): HA 4.451 4.451 4.307 0.144 RESID 730 (F): H 8.040 8.040 7.191 0.849 RESID 731 (E): N 120.883 120.883 116.306 4.577 RESID 731 (E): HA 4.031 4.031 3.460 0.571 RESID 731 (E): H 8.281 8.281 8.396 -0.115 RESID 732 (E): N 120.686 120.686 118.831 1.855 RESID 732 (E): HA 4.039 4.039 4.375 -0.336 RESID 732 (E): H 8.222 8.222 7.816 0.406 RESID 733 (E): N 121.278 121.278 118.690 2.588 RESID 733 (E): HA 4.080 4.080 4.684 -0.604 RESID 733 (E): H 8.202 8.202 8.523 -0.321 RESID 734 (R): N 120.498 120.498 120.546 -0.048 RESID 734 (R): HA 4.042 4.042 4.221 -0.179 RESID 734 (R): H 8.102 8.102 8.927 -0.825 RESID 735 (A): N 123.267 123.267 119.200 4.067 RESID 735 (A): HA 4.160 4.160 4.314 -0.154 RESID 735 (A): H 7.934 7.934 7.866 0.068 RESID 736 (R): N 118.979 118.979 115.285 3.694 RESID 736 (R): HA 4.111 4.111 3.895 0.216 RESID 736 (R): H 7.926 7.926 7.556 0.370 RESID 737 (A): N 122.585 122.585 117.586 4.999 RESID 737 (A): HA 4.160 4.160 4.081 0.079 RESID 737 (A): H 7.944 7.944 9.419 -1.475 RESID 738 (K): N 118.696 118.696 118.649 0.047 RESID 738 (K): HA 4.077 4.077 3.870 0.207 RESID 738 (K): H 7.875 7.875 7.805 0.070 RESID 739 (W): N 120.356 120.356 116.699 3.657 RESID 739 (W): HA 4.631 4.631 4.488 0.143 RESID 739 (W): H 7.851 7.851 6.763 1.088 RESID 740 (D): N 121.704 121.704 115.610 6.094 RESID 740 (D): HA 4.626 4.626 4.371 0.255 RESID 740 (D): H 8.186 8.186 9.207 -1.021 RESID 741 (T): N 113.983 113.983 113.410 0.573 RESID 741 (T): HA 4.579 4.579 4.228 0.351 RESID 741 (T): H 7.981 7.981 8.670 -0.689 RESID 742 (A): N 124.742 124.742 120.049 4.693 RESID 742 (A): HA 4.191 4.191 4.252 -0.061 RESID 742 (A): H 8.158 8.158 8.077 0.081 RESID 743 (N): N 116.202 116.202 115.461 0.741 RESID 743 (N): HA 4.600 4.600 4.964 -0.364 RESID 743 (N): H 8.103 8.103 8.064 0.039 RESID 744 (N): N 119.857 119.857 117.815 2.042 RESID 744 (N): HA 4.886 4.886 5.121 -0.235 RESID 744 (N): H 8.095 8.095 8.040 0.055 RESID 745 (P): HA 4.346 4.346 4.348 -0.002 RESID 749 (E): N 121.972 121.972 121.140 0.832 RESID 749 (E): HA 4.174 4.174 4.369 -0.195 RESID 749 (E): H 8.331 8.331 8.585 -0.254 RESID 750 (A): N 125.344 125.344 122.565 2.779 RESID 750 (A): HA 4.325 4.325 4.540 -0.215 RESID 750 (A): H 8.406 8.406 8.003 0.403 RESID 751 (T): N 112.838 112.838 114.183 -1.345 RESID 751 (T): HA 4.328 4.328 4.629 -0.301 RESID 751 (T): H 8.089 8.089 8.283 -0.194 RESID 752 (S): N 117.970 117.970 118.909 -0.939 RESID 752 (S): HA 4.490 4.490 4.743 -0.253 RESID 752 (S): H 8.272 8.272 8.487 -0.215 RESID 753 (T): N 115.676 115.676 114.647 1.029 RESID 753 (T): HA 4.333 4.333 5.232 -0.899 RESID 753 (T): H 8.090 8.090 8.109 -0.019 RESID 754 (F): N 122.160 122.160 121.934 0.226 RESID 754 (F): HA 4.713 4.713 5.009 -0.296 RESID 754 (F): H 8.187 8.187 8.465 -0.278 RESID 755 (T): N 115.583 115.583 114.555 1.028 RESID 755 (T): HA 4.265 4.265 3.880 0.385 RESID 755 (T): H 8.015 8.015 7.224 0.791 RESID 756 (N): N 121.324 121.324 121.058 0.266 RESID 756 (N): HA 4.753 4.753 4.416 0.337 RESID 756 (N): H 8.340 8.340 7.748 0.592 RESID 757 (I): N 121.251 121.251 112.734 8.517 RESID 757 (I): HA 4.176 4.176 4.184 -0.008 RESID 757 (I): H 8.076 8.076 7.325 0.751 RESID 758 (T): N 118.250 118.250 116.715 1.535 RESID 758 (T): HA 4.264 4.264 4.090 0.174 RESID 758 (T): H 8.140 8.140 7.285 0.855 RESID 759 (Y): N 123.728 123.728 119.827 3.901 RESID 759 (Y): HA 4.528 4.528 4.088 0.440 RESID 759 (Y): H 8.233 8.233 6.996 1.237 RESID 760 (R): N 124.423 124.423 119.015 5.408 RESID 760 (R): HA 4.241 4.241 4.470 -0.229 RESID 760 (R): H 8.226 8.226 8.463 -0.237 RESID 761 (G): N 109.761 109.761 109.584 0.177 RESID 761 (G): H 7.700 7.700 8.239 -0.539 N HA C CA CB H RESID 718 (L): 7.962 -0.219 ----- ----- ----- -0.601 RESID 719 (I): 5.979 -0.020 ----- ----- ----- -0.269 RESID 720 (T): 3.279 0.497 ----- ----- ----- 0.159 RESID 721 (I): 8.568 -0.218 ----- ----- ----- 0.037 RESID 722 (H): 4.362 -0.240 ----- ----- ----- 0.425 RESID 723 (D): 0.775 2.322 ----- ----- ----- -0.034 RESID 724 (R): 6.694 -0.600 ----- ----- ----- 0.374 RESID 725 (K): 2.428 -0.083 ----- ----- ----- 1.019 RESID 726 (E): 1.172 0.120 ----- ----- ----- 0.459 RESID 727 (F): 4.106 0.106 ----- ----- ----- 1.054 RESID 728 (A): 2.642 -0.040 ----- ----- ----- 0.669 RESID 729 (K): 3.384 -0.201 ----- ----- ----- 0.737 RESID 730 (F): 6.410 0.144 ----- ----- ----- 0.849 RESID 731 (E): 4.577 0.571 ----- ----- ----- -0.115 RESID 732 (E): 1.855 -0.336 ----- ----- ----- 0.406 RESID 733 (E): 2.588 -0.604 ----- ----- ----- -0.321 RESID 734 (R): -0.048 -0.179 ----- ----- ----- -0.825 RESID 735 (A): 4.067 -0.154 ----- ----- ----- 0.068 RESID 736 (R): 3.694 0.216 ----- ----- ----- 0.370 RESID 737 (A): 4.999 0.079 ----- ----- ----- -1.475 RESID 738 (K): 0.047 0.207 ----- ----- ----- 0.070 RESID 739 (W): 3.657 0.143 ----- ----- ----- 1.088 RESID 740 (D): 6.094 0.255 ----- ----- ----- -1.021 RESID 741 (T): 0.573 0.351 ----- ----- ----- -0.689 RESID 742 (A): 4.693 -0.061 ----- ----- ----- 0.081 RESID 743 (N): 0.741 -0.364 ----- ----- ----- 0.039 RESID 744 (N): 2.042 -0.235 ----- ----- ----- 0.055 RESID 745 (P): ----- -0.002 ----- ----- ----- ----- RESID 749 (E): 0.832 -0.195 ----- ----- ----- -0.254 RESID 750 (A): 2.779 -0.215 ----- ----- ----- 0.403 RESID 751 (T): -1.345 -0.301 ----- ----- ----- -0.194 RESID 752 (S): -0.939 -0.253 ----- ----- ----- -0.215 RESID 753 (T): 1.029 -0.899 ----- ----- ----- -0.019 RESID 754 (F): 0.226 -0.296 ----- ----- ----- -0.278 RESID 755 (T): 1.028 0.385 ----- ----- ----- 0.791 RESID 756 (N): 0.266 0.337 ----- ----- ----- 0.592 RESID 757 (I): 8.517 -0.008 ----- ----- ----- 0.751 RESID 758 (T): 1.535 0.174 ----- ----- ----- 0.855 RESID 759 (Y): 3.901 0.440 ----- ----- ----- 1.237 RESID 760 (R): 5.408 -0.229 ----- ----- ----- -0.237 RESID 761 (G): 0.177 ----- ----- ----- ----- -0.539 DATA CS_STAT_INFO N RMS: 3.936 ppm Count: 41 Average Difference: -3.010 +/- 2.567 ppm DATA CS_STAT_INFO HA RMS: 0.466 ppm Count: 43 Average Difference: -0.003 +/- 0.472 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: 0.614 ppm Count: 41 Average Difference: -0.140 +/- 0.605 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 717 (L): N 123.186 123.186 121.065 2.121 RESID 717 (L): HA 4.300 4.300 4.290 0.010 RESID 717 (L): H 8.121 8.121 7.912 0.209 RESID 718 (L): N 123.575 123.575 115.943 7.632 RESID 718 (L): HA 4.350 4.350 4.430 -0.080 RESID 718 (L): H 8.189 8.189 7.810 0.379 RESID 719 (I): N 121.952 121.952 113.784 8.168 RESID 719 (I): HA 4.263 4.263 4.113 0.150 RESID 719 (I): H 8.079 8.079 7.576 0.503 RESID 720 (T): N 118.098 118.098 114.165 3.933 RESID 720 (T): HA 4.359 4.359 3.802 0.557 RESID 720 (T): H 8.296 8.296 8.049 0.247 RESID 721 (I): N 122.588 122.588 113.325 9.263 RESID 721 (I): HA 4.033 4.033 4.217 -0.184 RESID 721 (I): H 8.156 8.156 7.522 0.634 RESID 722 (H): N 122.251 122.251 117.375 4.876 RESID 722 (H): HA 4.561 4.561 4.575 -0.014 RESID 722 (H): H 8.346 8.346 7.816 0.530 RESID 723 (D): N 120.954 120.954 120.934 0.020 RESID 723 (D): HA 4.552 4.552 3.546 1.006 RESID 723 (D): H 8.155 8.155 8.529 -0.374 RESID 724 (R): N 121.468 121.468 117.459 4.009 RESID 724 (R): HA 4.186 4.186 4.344 -0.158 RESID 724 (R): H 8.322 8.322 8.014 0.308 RESID 725 (K): N 121.800 121.800 119.107 2.693 RESID 725 (K): HA 4.173 4.173 4.120 0.053 RESID 725 (K): H 8.382 8.382 7.764 0.618 RESID 726 (E): N 120.681 120.681 118.410 2.271 RESID 726 (E): HA 4.145 4.145 4.325 -0.180 RESID 726 (E): H 8.323 8.323 7.965 0.358 RESID 727 (F): N 120.355 120.355 115.373 4.982 RESID 727 (F): HA 4.486 4.486 4.030 0.456 RESID 727 (F): H 8.151 8.151 6.820 1.331 RESID 728 (A): N 123.526 123.526 121.120 2.406 RESID 728 (A): HA 4.190 4.190 4.292 -0.102 RESID 728 (A): H 8.114 8.114 7.371 0.743 RESID 729 (K): N 119.476 119.476 116.917 2.559 RESID 729 (K): HA 4.151 4.151 4.392 -0.241 RESID 729 (K): H 7.957 7.957 7.838 0.119 RESID 730 (F): N 120.504 120.504 114.325 6.179 RESID 730 (F): HA 4.451 4.451 4.376 0.075 RESID 730 (F): H 8.040 8.040 7.652 0.388 RESID 731 (E): N 120.883 120.883 115.671 5.212 RESID 731 (E): HA 4.031 4.031 3.017 1.014 RESID 731 (E): H 8.281 8.281 8.383 -0.102 RESID 732 (E): N 120.686 120.686 119.101 1.585 RESID 732 (E): HA 4.039 4.039 4.141 -0.102 RESID 732 (E): H 8.222 8.222 7.901 0.321 RESID 733 (E): N 121.278 121.278 118.839 2.439 RESID 733 (E): HA 4.080 4.080 4.664 -0.584 RESID 733 (E): H 8.202 8.202 8.425 -0.223 RESID 734 (R): N 120.498 120.498 120.247 0.251 RESID 734 (R): HA 4.042 4.042 4.275 -0.233 RESID 734 (R): H 8.102 8.102 8.857 -0.755 RESID 735 (A): N 123.267 123.267 118.869 4.398 RESID 735 (A): HA 4.160 4.160 4.413 -0.253 RESID 735 (A): H 7.934 7.934 7.658 0.276 RESID 736 (R): N 118.979 118.979 118.011 0.968 RESID 736 (R): HA 4.111 4.111 4.020 0.091 RESID 736 (R): H 7.926 7.926 7.609 0.317 RESID 737 (A): N 122.585 122.585 119.180 3.405 RESID 737 (A): HA 4.160 4.160 4.218 -0.058 RESID 737 (A): H 7.944 7.944 9.487 -1.543 RESID 738 (K): N 118.696 118.696 117.818 0.878 RESID 738 (K): HA 4.077 4.077 3.769 0.308 RESID 738 (K): H 7.875 7.875 7.820 0.055 RESID 739 (W): N 120.356 120.356 115.186 5.170 RESID 739 (W): HA 4.631 4.631 4.553 0.078 RESID 739 (W): H 7.851 7.851 7.235 0.616 RESID 740 (D): N 121.704 121.704 117.621 4.083 RESID 740 (D): HA 4.626 4.626 4.883 -0.257 RESID 740 (D): H 8.186 8.186 8.928 -0.742 RESID 741 (T): N 113.983 113.983 117.182 -3.199 RESID 741 (T): HA 4.579 4.579 4.414 0.165 RESID 741 (T): H 7.981 7.981 8.991 -1.010 RESID 742 (A): N 124.742 124.742 120.802 3.940 RESID 742 (A): HA 4.191 4.191 4.564 -0.373 RESID 742 (A): H 8.158 8.158 7.842 0.316 RESID 743 (N): N 116.202 116.202 118.462 -2.260 RESID 743 (N): HA 4.600 4.600 4.797 -0.197 RESID 743 (N): H 8.103 8.103 9.512 -1.409 RESID 744 (N): N 119.857 119.857 116.495 3.362 RESID 744 (N): HA 4.886 4.886 5.006 -0.120 RESID 744 (N): H 8.095 8.095 8.536 -0.441 RESID 745 (P): HA 4.346 4.346 4.456 -0.110 RESID 749 (E): N 121.972 121.972 120.490 1.482 RESID 749 (E): HA 4.174 4.174 4.357 -0.183 RESID 749 (E): H 8.331 8.331 8.312 0.019 RESID 750 (A): N 125.344 125.344 122.995 2.349 RESID 750 (A): HA 4.325 4.325 4.655 -0.330 RESID 750 (A): H 8.406 8.406 8.088 0.318 RESID 751 (T): N 112.838 112.838 117.826 -4.988 RESID 751 (T): HA 4.328 4.328 4.460 -0.132 RESID 751 (T): H 8.089 8.089 8.317 -0.228 RESID 752 (S): N 117.970 117.970 116.020 1.950 RESID 752 (S): HA 4.490 4.490 4.830 -0.340 RESID 752 (S): H 8.272 8.272 8.588 -0.316 RESID 753 (T): N 115.676 115.676 116.233 -0.557 RESID 753 (T): HA 4.333 4.333 5.208 -0.875 RESID 753 (T): H 8.090 8.090 8.343 -0.253 RESID 754 (F): N 122.160 122.160 124.064 -1.904 RESID 754 (F): HA 4.713 4.713 4.808 -0.095 RESID 754 (F): H 8.187 8.187 9.308 -1.121 RESID 755 (T): N 115.583 115.583 113.323 2.260 RESID 755 (T): HA 4.265 4.265 3.444 0.821 RESID 755 (T): H 8.015 8.015 7.176 0.839 RESID 756 (N): N 121.324 121.324 116.750 4.574 RESID 756 (N): HA 4.753 4.753 4.633 0.120 RESID 756 (N): H 8.340 8.340 8.027 0.313 RESID 757 (I): N 121.251 121.251 118.389 2.862 RESID 757 (I): HA 4.176 4.176 3.958 0.218 RESID 757 (I): H 8.076 8.076 7.678 0.398 RESID 758 (T): N 118.250 118.250 116.259 1.991 RESID 758 (T): HA 4.264 4.264 4.011 0.253 RESID 758 (T): H 8.140 8.140 7.588 0.552 RESID 759 (Y): N 123.728 123.728 118.895 4.833 RESID 759 (Y): HA 4.528 4.528 4.155 0.373 RESID 759 (Y): H 8.233 8.233 6.919 1.314 RESID 760 (R): N 124.423 124.423 119.021 5.402 RESID 760 (R): HA 4.241 4.241 4.535 -0.294 RESID 760 (R): H 8.226 8.226 8.158 0.068 RESID 761 (G): N 109.761 109.761 109.341 0.420 RESID 761 (G): H 7.700 7.700 8.453 -0.753 N HA C CA CB H RESID 718 (L): 7.632 -0.080 ----- ----- ----- 0.379 RESID 719 (I): 8.168 0.150 ----- ----- ----- 0.503 RESID 720 (T): 3.933 0.557 ----- ----- ----- 0.247 RESID 721 (I): 9.263 -0.184 ----- ----- ----- 0.634 RESID 722 (H): 4.876 -0.014 ----- ----- ----- 0.530 RESID 723 (D): 0.020 1.006 ----- ----- ----- -0.374 RESID 724 (R): 4.009 -0.158 ----- ----- ----- 0.308 RESID 725 (K): 2.693 0.053 ----- ----- ----- 0.618 RESID 726 (E): 2.271 -0.180 ----- ----- ----- 0.358 RESID 727 (F): 4.982 0.456 ----- ----- ----- 1.331 RESID 728 (A): 2.406 -0.102 ----- ----- ----- 0.743 RESID 729 (K): 2.559 -0.241 ----- ----- ----- 0.119 RESID 730 (F): 6.179 0.075 ----- ----- ----- 0.388 RESID 731 (E): 5.212 1.014 ----- ----- ----- -0.102 RESID 732 (E): 1.585 -0.102 ----- ----- ----- 0.321 RESID 733 (E): 2.439 -0.584 ----- ----- ----- -0.223 RESID 734 (R): 0.251 -0.233 ----- ----- ----- -0.755 RESID 735 (A): 4.398 -0.253 ----- ----- ----- 0.276 RESID 736 (R): 0.968 0.091 ----- ----- ----- 0.317 RESID 737 (A): 3.405 -0.058 ----- ----- ----- -1.543 RESID 738 (K): 0.878 0.308 ----- ----- ----- 0.055 RESID 739 (W): 5.170 0.078 ----- ----- ----- 0.616 RESID 740 (D): 4.083 -0.257 ----- ----- ----- -0.742 RESID 741 (T): -3.199 0.165 ----- ----- ----- -1.010 RESID 742 (A): 3.940 -0.373 ----- ----- ----- 0.316 RESID 743 (N): -2.260 -0.197 ----- ----- ----- -1.409 RESID 744 (N): 3.362 -0.120 ----- ----- ----- -0.441 RESID 745 (P): ----- -0.110 ----- ----- ----- ----- RESID 749 (E): 1.482 -0.183 ----- ----- ----- 0.019 RESID 750 (A): 2.349 -0.330 ----- ----- ----- 0.318 RESID 751 (T): -4.988 -0.132 ----- ----- ----- -0.228 RESID 752 (S): 1.950 -0.340 ----- ----- ----- -0.316 RESID 753 (T): -0.557 -0.875 ----- ----- ----- -0.253 RESID 754 (F): -1.904 -0.095 ----- ----- ----- -1.121 RESID 755 (T): 2.260 0.821 ----- ----- ----- 0.839 RESID 756 (N): 4.574 0.120 ----- ----- ----- 0.313 RESID 757 (I): 2.862 0.218 ----- ----- ----- 0.398 RESID 758 (T): 1.991 0.253 ----- ----- ----- 0.552 RESID 759 (Y): 4.833 0.373 ----- ----- ----- 1.314 RESID 760 (R): 5.402 -0.294 ----- ----- ----- 0.068 RESID 761 (G): 0.420 ----- ----- ----- ----- -0.753 DATA CS_STAT_INFO N RMS: 3.962 ppm Count: 41 Average Difference: -2.732 +/- 2.904 ppm DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 43 Average Difference: -0.020 +/- 0.374 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 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: 0.645 ppm Count: 41 Average Difference: -0.069 +/- 0.650 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 717 (L): N 123.186 123.186 120.346 2.840 RESID 717 (L): HA 4.300 4.300 4.373 -0.073 RESID 717 (L): H 8.121 8.121 7.987 0.134 RESID 718 (L): N 123.575 123.575 114.082 9.493 RESID 718 (L): HA 4.350 4.350 4.576 -0.226 RESID 718 (L): H 8.189 8.189 8.559 -0.370 RESID 719 (I): N 121.952 121.952 115.169 6.783 RESID 719 (I): HA 4.263 4.263 4.182 0.081 RESID 719 (I): H 8.079 8.079 8.665 -0.586 RESID 720 (T): N 118.098 118.098 115.424 2.674 RESID 720 (T): HA 4.359 4.359 3.866 0.493 RESID 720 (T): H 8.296 8.296 8.262 0.034 RESID 721 (I): N 122.588 122.588 114.123 8.465 RESID 721 (I): HA 4.033 4.033 4.303 -0.270 RESID 721 (I): H 8.156 8.156 8.165 -0.009 RESID 722 (H): N 122.251 122.251 117.682 4.569 RESID 722 (H): HA 4.561 4.561 4.680 -0.119 RESID 722 (H): H 8.346 8.346 8.091 0.255 RESID 723 (D): N 120.954 120.954 120.233 0.721 RESID 723 (D): HA 4.552 4.552 2.314 2.238 RESID 723 (D): H 8.155 8.155 8.442 -0.287 RESID 724 (R): N 121.468 121.468 117.157 4.311 RESID 724 (R): HA 4.186 4.186 4.677 -0.491 RESID 724 (R): H 8.322 8.322 8.168 0.154 RESID 725 (K): N 121.800 121.800 121.067 0.733 RESID 725 (K): HA 4.173 4.173 4.124 0.049 RESID 725 (K): H 8.382 8.382 8.042 0.340 RESID 726 (E): N 120.681 120.681 117.532 3.149 RESID 726 (E): HA 4.145 4.145 4.325 -0.180 RESID 726 (E): H 8.323 8.323 7.642 0.681 RESID 727 (F): N 120.355 120.355 117.474 2.881 RESID 727 (F): HA 4.486 4.486 4.118 0.368 RESID 727 (F): H 8.151 8.151 7.121 1.030 RESID 728 (A): N 123.526 123.526 122.148 1.378 RESID 728 (A): HA 4.190 4.190 4.270 -0.080 RESID 728 (A): H 8.114 8.114 7.570 0.544 RESID 729 (K): N 119.476 119.476 117.040 2.436 RESID 729 (K): HA 4.151 4.151 4.434 -0.283 RESID 729 (K): H 7.957 7.957 7.683 0.274 RESID 730 (F): N 120.504 120.504 113.532 6.972 RESID 730 (F): HA 4.451 4.451 4.334 0.117 RESID 730 (F): H 8.040 8.040 7.393 0.647 RESID 731 (E): N 120.883 120.883 116.334 4.549 RESID 731 (E): HA 4.031 4.031 3.620 0.411 RESID 731 (E): H 8.281 8.281 8.529 -0.248 RESID 732 (E): N 120.686 120.686 119.274 1.412 RESID 732 (E): HA 4.039 4.039 4.164 -0.125 RESID 732 (E): H 8.222 8.222 8.156 0.066 RESID 733 (E): N 121.278 121.278 118.665 2.613 RESID 733 (E): HA 4.080 4.080 4.633 -0.553 RESID 733 (E): H 8.202 8.202 8.287 -0.085 RESID 734 (R): N 120.498 120.498 120.981 -0.483 RESID 734 (R): HA 4.042 4.042 4.226 -0.184 RESID 734 (R): H 8.102 8.102 8.777 -0.675 RESID 735 (A): N 123.267 123.267 119.179 4.088 RESID 735 (A): HA 4.160 4.160 4.408 -0.248 RESID 735 (A): H 7.934 7.934 7.937 -0.003 RESID 736 (R): N 118.979 118.979 115.677 3.302 RESID 736 (R): HA 4.111 4.111 3.832 0.279 RESID 736 (R): H 7.926 7.926 7.674 0.252 RESID 737 (A): N 122.585 122.585 117.315 5.270 RESID 737 (A): HA 4.160 4.160 4.152 0.008 RESID 737 (A): H 7.944 7.944 9.477 -1.533 RESID 738 (K): N 118.696 118.696 118.026 0.670 RESID 738 (K): HA 4.077 4.077 3.802 0.275 RESID 738 (K): H 7.875 7.875 7.801 0.074 RESID 739 (W): N 120.356 120.356 114.571 5.785 RESID 739 (W): HA 4.631 4.631 4.517 0.114 RESID 739 (W): H 7.851 7.851 6.887 0.964 RESID 740 (D): N 121.704 121.704 116.836 4.868 RESID 740 (D): HA 4.626 4.626 4.462 0.164 RESID 740 (D): H 8.186 8.186 8.811 -0.625 RESID 741 (T): N 113.983 113.983 112.844 1.139 RESID 741 (T): HA 4.579 4.579 3.960 0.619 RESID 741 (T): H 7.981 7.981 8.291 -0.310 RESID 742 (A): N 124.742 124.742 120.772 3.970 RESID 742 (A): HA 4.191 4.191 4.300 -0.109 RESID 742 (A): H 8.158 8.158 7.684 0.474 RESID 743 (N): N 116.202 116.202 116.745 -0.543 RESID 743 (N): HA 4.600 4.600 4.842 -0.242 RESID 743 (N): H 8.103 8.103 8.319 -0.216 RESID 744 (N): N 119.857 119.857 119.002 0.855 RESID 744 (N): HA 4.886 4.886 5.112 -0.226 RESID 744 (N): H 8.095 8.095 8.600 -0.505 RESID 745 (P): HA 4.346 4.346 4.318 0.028 RESID 749 (E): N 121.972 121.972 122.017 -0.045 RESID 749 (E): HA 4.174 4.174 4.453 -0.279 RESID 749 (E): H 8.331 8.331 8.688 -0.357 RESID 750 (A): N 125.344 125.344 120.631 4.713 RESID 750 (A): HA 4.325 4.325 4.841 -0.516 RESID 750 (A): H 8.406 8.406 7.700 0.706 RESID 751 (T): N 112.838 112.838 112.742 0.096 RESID 751 (T): HA 4.328 4.328 4.773 -0.445 RESID 751 (T): H 8.089 8.089 8.349 -0.260 RESID 752 (S): N 117.970 117.970 118.794 -0.824 RESID 752 (S): HA 4.490 4.490 4.737 -0.247 RESID 752 (S): H 8.272 8.272 8.761 -0.489 RESID 753 (T): N 115.676 115.676 118.503 -2.827 RESID 753 (T): HA 4.333 4.333 4.911 -0.578 RESID 753 (T): H 8.090 8.090 8.359 -0.269 RESID 754 (F): N 122.160 122.160 118.912 3.248 RESID 754 (F): HA 4.713 4.713 5.034 -0.321 RESID 754 (F): H 8.187 8.187 8.369 -0.182 RESID 755 (T): N 115.583 115.583 115.220 0.363 RESID 755 (T): HA 4.265 4.265 4.063 0.202 RESID 755 (T): H 8.015 8.015 7.469 0.546 RESID 756 (N): N 121.324 121.324 116.710 4.614 RESID 756 (N): HA 4.753 4.753 4.760 -0.007 RESID 756 (N): H 8.340 8.340 7.601 0.739 RESID 757 (I): N 121.251 121.251 113.402 7.849 RESID 757 (I): HA 4.176 4.176 4.871 -0.695 RESID 757 (I): H 8.076 8.076 8.347 -0.271 RESID 758 (T): N 118.250 118.250 115.178 3.072 RESID 758 (T): HA 4.264 4.264 4.564 -0.300 RESID 758 (T): H 8.140 8.140 8.349 -0.209 RESID 759 (Y): N 123.728 123.728 123.693 0.035 RESID 759 (Y): HA 4.528 4.528 4.763 -0.235 RESID 759 (Y): H 8.233 8.233 7.849 0.384 RESID 760 (R): N 124.423 124.423 120.244 4.179 RESID 760 (R): HA 4.241 4.241 4.353 -0.112 RESID 760 (R): H 8.226 8.226 7.325 0.901 RESID 761 (G): N 109.761 109.761 108.714 1.047 RESID 761 (G): H 7.700 7.700 7.446 0.254 N HA C CA CB H RESID 718 (L): 9.493 -0.226 ----- ----- ----- -0.370 RESID 719 (I): 6.783 0.081 ----- ----- ----- -0.586 RESID 720 (T): 2.674 0.493 ----- ----- ----- 0.034 RESID 721 (I): 8.465 -0.270 ----- ----- ----- -0.009 RESID 722 (H): 4.569 -0.119 ----- ----- ----- 0.255 RESID 723 (D): 0.721 2.238 ----- ----- ----- -0.287 RESID 724 (R): 4.311 -0.491 ----- ----- ----- 0.154 RESID 725 (K): 0.733 0.049 ----- ----- ----- 0.340 RESID 726 (E): 3.149 -0.180 ----- ----- ----- 0.681 RESID 727 (F): 2.881 0.368 ----- ----- ----- 1.030 RESID 728 (A): 1.378 -0.080 ----- ----- ----- 0.544 RESID 729 (K): 2.436 -0.283 ----- ----- ----- 0.274 RESID 730 (F): 6.972 0.117 ----- ----- ----- 0.647 RESID 731 (E): 4.549 0.411 ----- ----- ----- -0.248 RESID 732 (E): 1.412 -0.125 ----- ----- ----- 0.066 RESID 733 (E): 2.613 -0.553 ----- ----- ----- -0.085 RESID 734 (R): -0.483 -0.184 ----- ----- ----- -0.675 RESID 735 (A): 4.088 -0.248 ----- ----- ----- -0.003 RESID 736 (R): 3.302 0.279 ----- ----- ----- 0.252 RESID 737 (A): 5.270 0.008 ----- ----- ----- -1.533 RESID 738 (K): 0.670 0.275 ----- ----- ----- 0.074 RESID 739 (W): 5.785 0.114 ----- ----- ----- 0.964 RESID 740 (D): 4.868 0.164 ----- ----- ----- -0.625 RESID 741 (T): 1.139 0.619 ----- ----- ----- -0.310 RESID 742 (A): 3.970 -0.109 ----- ----- ----- 0.474 RESID 743 (N): -0.543 -0.242 ----- ----- ----- -0.216 RESID 744 (N): 0.855 -0.226 ----- ----- ----- -0.505 RESID 745 (P): ----- 0.028 ----- ----- ----- ----- RESID 749 (E): -0.045 -0.279 ----- ----- ----- -0.357 RESID 750 (A): 4.713 -0.516 ----- ----- ----- 0.706 RESID 751 (T): 0.096 -0.445 ----- ----- ----- -0.260 RESID 752 (S): -0.824 -0.247 ----- ----- ----- -0.489 RESID 753 (T): -2.827 -0.578 ----- ----- ----- -0.269 RESID 754 (F): 3.248 -0.321 ----- ----- ----- -0.182 RESID 755 (T): 0.363 0.202 ----- ----- ----- 0.546 RESID 756 (N): 4.614 -0.007 ----- ----- ----- 0.739 RESID 757 (I): 7.849 -0.695 ----- ----- ----- -0.271 RESID 758 (T): 3.072 -0.300 ----- ----- ----- -0.209 RESID 759 (Y): 0.035 -0.235 ----- ----- ----- 0.384 RESID 760 (R): 4.179 -0.112 ----- ----- ----- 0.901 RESID 761 (G): 1.047 ----- ----- ----- ----- 0.254 DATA CS_STAT_INFO N RMS: 3.986 ppm Count: 41 Average Difference: -2.937 +/- 2.729 ppm DATA CS_STAT_INFO HA RMS: 0.464 ppm Count: 43 Average Difference: 0.020 +/- 0.469 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: 0.518 ppm Count: 41 Average Difference: -0.048 +/- 0.522 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 717 (L): N 123.186 123.186 119.672 3.514 RESID 717 (L): HA 4.300 4.300 4.408 -0.108 RESID 717 (L): H 8.121 8.121 9.000 -0.879 RESID 718 (L): N 123.575 123.575 117.507 6.068 RESID 718 (L): HA 4.350 4.350 4.374 -0.024 RESID 718 (L): H 8.189 8.189 7.630 0.559 RESID 719 (I): N 121.952 121.952 114.719 7.233 RESID 719 (I): HA 4.263 4.263 4.190 0.073 RESID 719 (I): H 8.079 8.079 7.859 0.220 RESID 720 (T): N 118.098 118.098 113.537 4.561 RESID 720 (T): HA 4.359 4.359 3.763 0.596 RESID 720 (T): H 8.296 8.296 8.845 -0.549 RESID 721 (I): N 122.588 122.588 114.583 8.005 RESID 721 (I): HA 4.033 4.033 4.273 -0.240 RESID 721 (I): H 8.156 8.156 7.585 0.571 RESID 722 (H): N 122.251 122.251 116.954 5.297 RESID 722 (H): HA 4.561 4.561 4.651 -0.090 RESID 722 (H): H 8.346 8.346 7.762 0.584 RESID 723 (D): N 120.954 120.954 119.714 1.240 RESID 723 (D): HA 4.552 4.552 2.793 1.759 RESID 723 (D): H 8.155 8.155 8.453 -0.298 RESID 724 (R): N 121.468 121.468 117.547 3.921 RESID 724 (R): HA 4.186 4.186 4.564 -0.378 RESID 724 (R): H 8.322 8.322 8.106 0.216 RESID 725 (K): N 121.800 121.800 120.567 1.233 RESID 725 (K): HA 4.173 4.173 4.059 0.114 RESID 725 (K): H 8.382 8.382 8.126 0.256 RESID 726 (E): N 120.681 120.681 119.059 1.622 RESID 726 (E): HA 4.145 4.145 4.045 0.100 RESID 726 (E): H 8.323 8.323 7.721 0.602 RESID 727 (F): N 120.355 120.355 114.911 5.444 RESID 727 (F): HA 4.486 4.486 3.522 0.964 RESID 727 (F): H 8.151 8.151 7.612 0.538 RESID 728 (A): N 123.526 123.526 121.007 2.519 RESID 728 (A): HA 4.190 4.190 4.297 -0.107 RESID 728 (A): H 8.114 8.114 7.394 0.720 RESID 729 (K): N 119.476 119.476 115.621 3.855 RESID 729 (K): HA 4.151 4.151 4.559 -0.408 RESID 729 (K): H 7.957 7.957 7.643 0.314 RESID 730 (F): N 120.504 120.504 115.838 4.666 RESID 730 (F): HA 4.451 4.451 4.083 0.368 RESID 730 (F): H 8.040 8.040 7.714 0.326 RESID 731 (E): N 120.883 120.883 116.026 4.857 RESID 731 (E): HA 4.031 4.031 3.362 0.669 RESID 731 (E): H 8.281 8.281 8.425 -0.144 RESID 732 (E): N 120.686 120.686 119.707 0.979 RESID 732 (E): HA 4.039 4.039 4.319 -0.280 RESID 732 (E): H 8.222 8.222 8.038 0.184 RESID 733 (E): N 121.278 121.278 118.532 2.746 RESID 733 (E): HA 4.080 4.080 4.658 -0.578 RESID 733 (E): H 8.202 8.202 8.373 -0.171 RESID 734 (R): N 120.498 120.498 121.512 -1.014 RESID 734 (R): HA 4.042 4.042 4.284 -0.242 RESID 734 (R): H 8.102 8.102 8.588 -0.486 RESID 735 (A): N 123.267 123.267 119.781 3.486 RESID 735 (A): HA 4.160 4.160 4.387 -0.227 RESID 735 (A): H 7.934 7.934 7.978 -0.044 RESID 736 (R): N 118.979 118.979 115.518 3.461 RESID 736 (R): HA 4.111 4.111 3.839 0.272 RESID 736 (R): H 7.926 7.926 7.575 0.351 RESID 737 (A): N 122.585 122.585 116.526 6.059 RESID 737 (A): HA 4.160 4.160 3.909 0.251 RESID 737 (A): H 7.944 7.944 9.040 -1.096 RESID 738 (K): N 118.696 118.696 117.782 0.914 RESID 738 (K): HA 4.077 4.077 3.794 0.283 RESID 738 (K): H 7.875 7.875 7.692 0.183 RESID 739 (W): N 120.356 120.356 114.593 5.763 RESID 739 (W): HA 4.631 4.631 4.529 0.102 RESID 739 (W): H 7.851 7.851 6.872 0.979 RESID 740 (D): N 121.704 121.704 117.477 4.227 RESID 740 (D): HA 4.626 4.626 4.853 -0.227 RESID 740 (D): H 8.186 8.186 8.796 -0.610 RESID 741 (T): N 113.983 113.983 113.704 0.279 RESID 741 (T): HA 4.579 4.579 4.238 0.341 RESID 741 (T): H 7.981 7.981 8.035 -0.054 RESID 742 (A): N 124.742 124.742 121.181 3.561 RESID 742 (A): HA 4.191 4.191 4.068 0.123 RESID 742 (A): H 8.158 8.158 7.906 0.252 RESID 743 (N): N 116.202 116.202 114.232 1.970 RESID 743 (N): HA 4.600 4.600 4.837 -0.237 RESID 743 (N): H 8.103 8.103 8.081 0.022 RESID 744 (N): N 119.857 119.857 117.943 1.914 RESID 744 (N): HA 4.886 4.886 5.105 -0.219 RESID 744 (N): H 8.095 8.095 8.206 -0.111 RESID 745 (P): HA 4.346 4.346 4.342 0.004 RESID 749 (E): N 121.972 121.972 120.822 1.150 RESID 749 (E): HA 4.174 4.174 4.527 -0.353 RESID 749 (E): H 8.331 8.331 8.655 -0.324 RESID 750 (A): N 125.344 125.344 120.449 4.895 RESID 750 (A): HA 4.325 4.325 4.678 -0.353 RESID 750 (A): H 8.406 8.406 8.159 0.247 RESID 751 (T): N 112.838 112.838 113.194 -0.356 RESID 751 (T): HA 4.328 4.328 4.659 -0.331 RESID 751 (T): H 8.089 8.089 8.197 -0.108 RESID 752 (S): N 117.970 117.970 116.809 1.161 RESID 752 (S): HA 4.490 4.490 4.680 -0.190 RESID 752 (S): H 8.272 8.272 8.582 -0.310 RESID 753 (T): N 115.676 115.676 113.353 2.323 RESID 753 (T): HA 4.333 4.333 5.110 -0.777 RESID 753 (T): H 8.090 8.090 7.761 0.329 RESID 754 (F): N 122.160 122.160 121.521 0.639 RESID 754 (F): HA 4.713 4.713 4.948 -0.235 RESID 754 (F): H 8.187 8.187 9.292 -1.105 RESID 755 (T): N 115.583 115.583 113.246 2.337 RESID 755 (T): HA 4.265 4.265 3.582 0.683 RESID 755 (T): H 8.015 8.015 7.464 0.551 RESID 756 (N): N 121.324 121.324 115.665 5.659 RESID 756 (N): HA 4.753 4.753 4.797 -0.044 RESID 756 (N): H 8.340 8.340 7.365 0.975 RESID 757 (I): N 121.251 121.251 117.833 3.418 RESID 757 (I): HA 4.176 4.176 4.610 -0.434 RESID 757 (I): H 8.076 8.076 8.666 -0.590 RESID 758 (T): N 118.250 118.250 117.494 0.756 RESID 758 (T): HA 4.264 4.264 4.407 -0.143 RESID 758 (T): H 8.140 8.140 7.844 0.296 RESID 759 (Y): N 123.728 123.728 124.163 -0.435 RESID 759 (Y): HA 4.528 4.528 4.914 -0.386 RESID 759 (Y): H 8.233 8.233 7.811 0.422 RESID 760 (R): N 124.423 124.423 120.697 3.726 RESID 760 (R): HA 4.241 4.241 4.409 -0.168 RESID 760 (R): H 8.226 8.226 8.228 -0.002 RESID 761 (G): N 109.761 109.761 109.250 0.511 RESID 761 (G): H 7.700 7.700 7.816 -0.116 N HA C CA CB H RESID 718 (L): 6.068 -0.024 ----- ----- ----- 0.559 RESID 719 (I): 7.233 0.073 ----- ----- ----- 0.220 RESID 720 (T): 4.561 0.596 ----- ----- ----- -0.549 RESID 721 (I): 8.005 -0.240 ----- ----- ----- 0.571 RESID 722 (H): 5.297 -0.090 ----- ----- ----- 0.584 RESID 723 (D): 1.240 1.759 ----- ----- ----- -0.298 RESID 724 (R): 3.921 -0.378 ----- ----- ----- 0.216 RESID 725 (K): 1.233 0.114 ----- ----- ----- 0.256 RESID 726 (E): 1.622 0.100 ----- ----- ----- 0.602 RESID 727 (F): 5.444 0.964 ----- ----- ----- 0.538 RESID 728 (A): 2.519 -0.107 ----- ----- ----- 0.720 RESID 729 (K): 3.855 -0.408 ----- ----- ----- 0.314 RESID 730 (F): 4.666 0.368 ----- ----- ----- 0.326 RESID 731 (E): 4.857 0.669 ----- ----- ----- -0.144 RESID 732 (E): 0.979 -0.280 ----- ----- ----- 0.184 RESID 733 (E): 2.746 -0.578 ----- ----- ----- -0.171 RESID 734 (R): -1.014 -0.242 ----- ----- ----- -0.486 RESID 735 (A): 3.486 -0.227 ----- ----- ----- -0.044 RESID 736 (R): 3.461 0.272 ----- ----- ----- 0.351 RESID 737 (A): 6.059 0.251 ----- ----- ----- -1.096 RESID 738 (K): 0.914 0.283 ----- ----- ----- 0.183 RESID 739 (W): 5.763 0.102 ----- ----- ----- 0.979 RESID 740 (D): 4.227 -0.227 ----- ----- ----- -0.610 RESID 741 (T): 0.279 0.341 ----- ----- ----- -0.054 RESID 742 (A): 3.561 0.123 ----- ----- ----- 0.252 RESID 743 (N): 1.970 -0.237 ----- ----- ----- 0.022 RESID 744 (N): 1.914 -0.219 ----- ----- ----- -0.111 RESID 745 (P): ----- 0.004 ----- ----- ----- ----- RESID 749 (E): 1.150 -0.353 ----- ----- ----- -0.324 RESID 750 (A): 4.895 -0.353 ----- ----- ----- 0.247 RESID 751 (T): -0.356 -0.331 ----- ----- ----- -0.108 RESID 752 (S): 1.161 -0.190 ----- ----- ----- -0.310 RESID 753 (T): 2.323 -0.777 ----- ----- ----- 0.329 RESID 754 (F): 0.639 -0.235 ----- ----- ----- -1.105 RESID 755 (T): 2.337 0.683 ----- ----- ----- 0.551 RESID 756 (N): 5.659 -0.044 ----- ----- ----- 0.975 RESID 757 (I): 3.418 -0.434 ----- ----- ----- -0.590 RESID 758 (T): 0.756 -0.143 ----- ----- ----- 0.296 RESID 759 (Y): -0.435 -0.386 ----- ----- ----- 0.422 RESID 760 (R): 3.726 -0.168 ----- ----- ----- -0.002 RESID 761 (G): 0.511 ----- ----- ----- ----- -0.116 DATA CS_STAT_INFO N RMS: 3.732 ppm Count: 41 Average Difference: -3.028 +/- 2.207 ppm DATA CS_STAT_INFO HA RMS: 0.447 ppm Count: 43 Average Difference: -0.014 +/- 0.452 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: 0.500 ppm Count: 41 Average Difference: -0.066 +/- 0.502 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 717 (L): N 123.186 123.186 121.096 2.090 RESID 717 (L): HA 4.300 4.300 4.191 0.109 RESID 717 (L): H 8.121 8.121 8.207 -0.086 RESID 718 (L): N 123.575 123.575 115.961 7.614 RESID 718 (L): HA 4.350 4.350 4.282 0.069 RESID 718 (L): H 8.189 8.189 7.749 0.440 RESID 719 (I): N 121.952 121.952 112.302 9.650 RESID 719 (I): HA 4.263 4.263 4.172 0.091 RESID 719 (I): H 8.079 8.079 7.417 0.662 RESID 720 (T): N 118.098 118.098 114.290 3.808 RESID 720 (T): HA 4.359 4.359 4.023 0.336 RESID 720 (T): H 8.296 8.296 8.035 0.261 RESID 721 (I): N 122.588 122.588 112.470 10.118 RESID 721 (I): HA 4.033 4.033 4.141 -0.108 RESID 721 (I): H 8.156 8.156 7.552 0.604 RESID 722 (H): N 122.251 122.251 117.913 4.338 RESID 722 (H): HA 4.561 4.561 5.234 -0.673 RESID 722 (H): H 8.346 8.346 7.986 0.360 RESID 723 (D): N 120.954 120.954 116.905 4.049 RESID 723 (D): HA 4.552 4.552 4.813 -0.261 RESID 723 (D): H 8.155 8.155 8.093 0.062 RESID 724 (R): N 121.468 121.468 120.552 0.916 RESID 724 (R): HA 4.186 4.186 4.707 -0.521 RESID 724 (R): H 8.322 8.322 8.075 0.247 RESID 725 (K): N 121.800 121.800 121.146 0.654 RESID 725 (K): HA 4.173 4.173 4.110 0.063 RESID 725 (K): H 8.382 8.382 8.597 -0.215 RESID 726 (E): N 120.681 120.681 118.901 1.780 RESID 726 (E): HA 4.145 4.145 3.839 0.306 RESID 726 (E): H 8.323 8.323 8.420 -0.097 RESID 727 (F): N 120.355 120.355 116.652 3.703 RESID 727 (F): HA 4.486 4.486 3.814 0.672 RESID 727 (F): H 8.151 8.151 7.354 0.797 RESID 728 (A): N 123.526 123.526 121.377 2.149 RESID 728 (A): HA 4.190 4.190 4.301 -0.111 RESID 728 (A): H 8.114 8.114 7.491 0.623 RESID 729 (K): N 119.476 119.476 116.602 2.874 RESID 729 (K): HA 4.151 4.151 4.462 -0.311 RESID 729 (K): H 7.957 7.957 7.777 0.180 RESID 730 (F): N 120.504 120.504 114.667 5.837 RESID 730 (F): HA 4.451 4.451 4.130 0.321 RESID 730 (F): H 8.040 8.040 7.312 0.728 RESID 731 (E): N 120.883 120.883 115.945 4.938 RESID 731 (E): HA 4.031 4.031 3.685 0.346 RESID 731 (E): H 8.281 8.281 8.349 -0.068 RESID 732 (E): N 120.686 120.686 119.880 0.806 RESID 732 (E): HA 4.039 4.039 4.265 -0.226 RESID 732 (E): H 8.222 8.222 7.585 0.637 RESID 733 (E): N 121.278 121.278 118.446 2.832 RESID 733 (E): HA 4.080 4.080 4.261 -0.181 RESID 733 (E): H 8.202 8.202 8.464 -0.262 RESID 734 (R): N 120.498 120.498 121.894 -1.396 RESID 734 (R): HA 4.042 4.042 4.063 -0.021 RESID 734 (R): H 8.102 8.102 8.811 -0.709 RESID 735 (A): N 123.267 123.267 118.918 4.349 RESID 735 (A): HA 4.160 4.160 4.367 -0.207 RESID 735 (A): H 7.934 7.934 8.144 -0.210 RESID 736 (R): N 118.979 118.979 116.394 2.585 RESID 736 (R): HA 4.111 4.111 4.087 0.024 RESID 736 (R): H 7.926 7.926 7.927 -0.001 RESID 737 (A): N 122.585 122.585 119.128 3.457 RESID 737 (A): HA 4.160 4.160 4.315 -0.155 RESID 737 (A): H 7.944 7.944 8.720 -0.776 RESID 738 (K): N 118.696 118.696 117.801 0.895 RESID 738 (K): HA 4.077 4.077 3.820 0.257 RESID 738 (K): H 7.875 7.875 7.867 0.008 RESID 739 (W): N 120.356 120.356 114.253 6.103 RESID 739 (W): HA 4.631 4.631 4.622 0.009 RESID 739 (W): H 7.851 7.851 7.050 0.801 RESID 740 (D): N 121.704 121.704 119.265 2.439 RESID 740 (D): HA 4.626 4.626 4.884 -0.258 RESID 740 (D): H 8.186 8.186 8.503 -0.317 RESID 741 (T): N 113.983 113.983 118.581 -4.598 RESID 741 (T): HA 4.579 4.579 4.673 -0.094 RESID 741 (T): H 7.981 7.981 8.617 -0.636 RESID 742 (A): N 124.742 124.742 124.159 0.583 RESID 742 (A): HA 4.191 4.191 4.577 -0.386 RESID 742 (A): H 8.158 8.158 8.773 -0.615 RESID 743 (N): N 116.202 116.202 117.051 -0.849 RESID 743 (N): HA 4.600 4.600 4.702 -0.102 RESID 743 (N): H 8.103 8.103 9.174 -1.071 RESID 744 (N): N 119.857 119.857 116.802 3.055 RESID 744 (N): HA 4.886 4.886 5.049 -0.163 RESID 744 (N): H 8.095 8.095 8.708 -0.613 RESID 745 (P): HA 4.346 4.346 4.438 -0.092 RESID 749 (E): N 121.972 121.972 121.106 0.866 RESID 749 (E): HA 4.174 4.174 4.413 -0.239 RESID 749 (E): H 8.331 8.331 8.419 -0.088 RESID 750 (A): N 125.344 125.344 121.557 3.787 RESID 750 (A): HA 4.325 4.325 4.629 -0.304 RESID 750 (A): H 8.406 8.406 8.080 0.326 RESID 751 (T): N 112.838 112.838 113.588 -0.750 RESID 751 (T): HA 4.328 4.328 4.489 -0.161 RESID 751 (T): H 8.089 8.089 8.379 -0.290 RESID 752 (S): N 117.970 117.970 116.082 1.888 RESID 752 (S): HA 4.490 4.490 4.663 -0.173 RESID 752 (S): H 8.272 8.272 8.566 -0.294 RESID 753 (T): N 115.676 115.676 116.396 -0.720 RESID 753 (T): HA 4.333 4.333 4.785 -0.452 RESID 753 (T): H 8.090 8.090 7.607 0.483 RESID 754 (F): N 122.160 122.160 119.144 3.016 RESID 754 (F): HA 4.713 4.713 4.835 -0.122 RESID 754 (F): H 8.187 8.187 8.442 -0.255 RESID 755 (T): N 115.583 115.583 115.883 -0.300 RESID 755 (T): HA 4.265 4.265 3.795 0.470 RESID 755 (T): H 8.015 8.015 6.850 1.165 RESID 756 (N): N 121.324 121.324 113.842 7.482 RESID 756 (N): HA 4.753 4.753 4.776 -0.023 RESID 756 (N): H 8.340 8.340 7.537 0.803 RESID 757 (I): N 121.251 121.251 115.476 5.775 RESID 757 (I): HA 4.176 4.176 4.641 -0.465 RESID 757 (I): H 8.076 8.076 8.287 -0.211 RESID 758 (T): N 118.250 118.250 113.384 4.866 RESID 758 (T): HA 4.264 4.264 4.172 0.092 RESID 758 (T): H 8.140 8.140 7.842 0.298 RESID 759 (Y): N 123.728 123.728 119.948 3.780 RESID 759 (Y): HA 4.528 4.528 4.322 0.206 RESID 759 (Y): H 8.233 8.233 7.645 0.588 RESID 760 (R): N 124.423 124.423 120.818 3.605 RESID 760 (R): HA 4.241 4.241 4.365 -0.124 RESID 760 (R): H 8.226 8.226 8.408 -0.182 RESID 761 (G): N 109.761 109.761 108.315 1.446 RESID 761 (G): H 7.700 7.700 7.689 0.011 N HA C CA CB H RESID 718 (L): 7.614 0.069 ----- ----- ----- 0.440 RESID 719 (I): 9.650 0.091 ----- ----- ----- 0.662 RESID 720 (T): 3.808 0.336 ----- ----- ----- 0.261 RESID 721 (I): 10.118 -0.108 ----- ----- ----- 0.604 RESID 722 (H): 4.338 -0.673 ----- ----- ----- 0.360 RESID 723 (D): 4.049 -0.261 ----- ----- ----- 0.062 RESID 724 (R): 0.916 -0.521 ----- ----- ----- 0.247 RESID 725 (K): 0.654 0.063 ----- ----- ----- -0.215 RESID 726 (E): 1.780 0.306 ----- ----- ----- -0.097 RESID 727 (F): 3.703 0.672 ----- ----- ----- 0.797 RESID 728 (A): 2.149 -0.111 ----- ----- ----- 0.623 RESID 729 (K): 2.874 -0.311 ----- ----- ----- 0.180 RESID 730 (F): 5.837 0.321 ----- ----- ----- 0.728 RESID 731 (E): 4.938 0.346 ----- ----- ----- -0.068 RESID 732 (E): 0.806 -0.226 ----- ----- ----- 0.637 RESID 733 (E): 2.832 -0.181 ----- ----- ----- -0.262 RESID 734 (R): -1.396 -0.021 ----- ----- ----- -0.709 RESID 735 (A): 4.349 -0.207 ----- ----- ----- -0.210 RESID 736 (R): 2.585 0.024 ----- ----- ----- -0.001 RESID 737 (A): 3.457 -0.155 ----- ----- ----- -0.776 RESID 738 (K): 0.895 0.257 ----- ----- ----- 0.008 RESID 739 (W): 6.103 0.009 ----- ----- ----- 0.801 RESID 740 (D): 2.439 -0.258 ----- ----- ----- -0.317 RESID 741 (T): -4.598 -0.094 ----- ----- ----- -0.636 RESID 742 (A): 0.583 -0.386 ----- ----- ----- -0.615 RESID 743 (N): -0.849 -0.102 ----- ----- ----- -1.071 RESID 744 (N): 3.055 -0.163 ----- ----- ----- -0.613 RESID 745 (P): ----- -0.092 ----- ----- ----- ----- RESID 749 (E): 0.866 -0.239 ----- ----- ----- -0.088 RESID 750 (A): 3.787 -0.304 ----- ----- ----- 0.326 RESID 751 (T): -0.750 -0.161 ----- ----- ----- -0.290 RESID 752 (S): 1.888 -0.173 ----- ----- ----- -0.294 RESID 753 (T): -0.720 -0.452 ----- ----- ----- 0.483 RESID 754 (F): 3.016 -0.122 ----- ----- ----- -0.255 RESID 755 (T): -0.300 0.470 ----- ----- ----- 1.165 RESID 756 (N): 7.482 -0.023 ----- ----- ----- 0.803 RESID 757 (I): 5.775 -0.465 ----- ----- ----- -0.211 RESID 758 (T): 4.866 0.092 ----- ----- ----- 0.298 RESID 759 (Y): 3.780 0.206 ----- ----- ----- 0.588 RESID 760 (R): 3.605 -0.124 ----- ----- ----- -0.182 RESID 761 (G): 1.446 ----- ----- ----- ----- 0.011 DATA CS_STAT_INFO N RMS: 4.108 ppm Count: 41 Average Difference: -2.915 +/- 2.931 ppm DATA CS_STAT_INFO HA RMS: 0.283 ppm Count: 43 Average Difference: 0.045 +/- 0.282 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: 0.510 ppm Count: 41 Average Difference: -0.075 +/- 0.511 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 717 (L): N 123.186 123.186 119.482 3.704 RESID 717 (L): HA 4.300 4.300 4.543 -0.243 RESID 717 (L): H 8.121 8.121 7.548 0.573 RESID 718 (L): N 123.575 123.575 115.622 7.953 RESID 718 (L): HA 4.350 4.350 4.527 -0.177 RESID 718 (L): H 8.189 8.189 8.524 -0.335 RESID 719 (I): N 121.952 121.952 116.310 5.642 RESID 719 (I): HA 4.263 4.263 4.197 0.066 RESID 719 (I): H 8.079 8.079 8.744 -0.665 RESID 720 (T): N 118.098 118.098 112.136 5.962 RESID 720 (T): HA 4.359 4.359 3.854 0.505 RESID 720 (T): H 8.296 8.296 8.456 -0.160 RESID 721 (I): N 122.588 122.588 113.087 9.501 RESID 721 (I): HA 4.033 4.033 4.339 -0.306 RESID 721 (I): H 8.156 8.156 8.400 -0.244 RESID 722 (H): N 122.251 122.251 118.312 3.939 RESID 722 (H): HA 4.561 4.561 4.615 -0.054 RESID 722 (H): H 8.346 8.346 8.213 0.133 RESID 723 (D): N 120.954 120.954 119.810 1.144 RESID 723 (D): HA 4.552 4.552 2.583 1.969 RESID 723 (D): H 8.155 8.155 8.375 -0.220 RESID 724 (R): N 121.468 121.468 115.187 6.281 RESID 724 (R): HA 4.186 4.186 4.608 -0.422 RESID 724 (R): H 8.322 8.322 7.868 0.454 RESID 725 (K): N 121.800 121.800 120.143 1.657 RESID 725 (K): HA 4.173 4.173 4.141 0.032 RESID 725 (K): H 8.382 8.382 7.851 0.531 RESID 726 (E): N 120.681 120.681 118.187 2.494 RESID 726 (E): HA 4.145 4.145 4.423 -0.278 RESID 726 (E): H 8.323 8.323 7.971 0.352 RESID 727 (F): N 120.355 120.355 116.515 3.840 RESID 727 (F): HA 4.486 4.486 3.858 0.628 RESID 727 (F): H 8.151 8.151 7.224 0.927 RESID 728 (A): N 123.526 123.526 120.336 3.190 RESID 728 (A): HA 4.190 4.190 4.254 -0.064 RESID 728 (A): H 8.114 8.114 7.021 1.093 RESID 729 (K): N 119.476 119.476 116.139 3.337 RESID 729 (K): HA 4.151 4.151 4.500 -0.349 RESID 729 (K): H 7.957 7.957 7.469 0.488 RESID 730 (F): N 120.504 120.504 113.962 6.542 RESID 730 (F): HA 4.451 4.451 4.306 0.145 RESID 730 (F): H 8.040 8.040 7.624 0.416 RESID 731 (E): N 120.883 120.883 116.412 4.471 RESID 731 (E): HA 4.031 4.031 3.284 0.747 RESID 731 (E): H 8.281 8.281 8.505 -0.224 RESID 732 (E): N 120.686 120.686 119.333 1.353 RESID 732 (E): HA 4.039 4.039 4.249 -0.210 RESID 732 (E): H 8.222 8.222 8.019 0.203 RESID 733 (E): N 121.278 121.278 118.851 2.427 RESID 733 (E): HA 4.080 4.080 4.658 -0.578 RESID 733 (E): H 8.202 8.202 8.479 -0.277 RESID 734 (R): N 120.498 120.498 121.978 -1.480 RESID 734 (R): HA 4.042 4.042 4.293 -0.251 RESID 734 (R): H 8.102 8.102 8.983 -0.881 RESID 735 (A): N 123.267 123.267 119.006 4.261 RESID 735 (A): HA 4.160 4.160 4.394 -0.234 RESID 735 (A): H 7.934 7.934 7.940 -0.006 RESID 736 (R): N 118.979 118.979 116.130 2.849 RESID 736 (R): HA 4.111 4.111 3.946 0.165 RESID 736 (R): H 7.926 7.926 7.828 0.098 RESID 737 (A): N 122.585 122.585 118.971 3.614 RESID 737 (A): HA 4.160 4.160 4.103 0.057 RESID 737 (A): H 7.944 7.944 9.630 -1.686 RESID 738 (K): N 118.696 118.696 118.891 -0.195 RESID 738 (K): HA 4.077 4.077 3.829 0.248 RESID 738 (K): H 7.875 7.875 7.976 -0.101 RESID 739 (W): N 120.356 120.356 115.092 5.264 RESID 739 (W): HA 4.631 4.631 4.501 0.130 RESID 739 (W): H 7.851 7.851 6.920 0.931 RESID 740 (D): N 121.704 121.704 118.745 2.959 RESID 740 (D): HA 4.626 4.626 4.866 -0.240 RESID 740 (D): H 8.186 8.186 8.915 -0.729 RESID 741 (T): N 113.983 113.983 114.712 -0.729 RESID 741 (T): HA 4.579 4.579 4.224 0.355 RESID 741 (T): H 7.981 7.981 8.740 -0.759 RESID 742 (A): N 124.742 124.742 120.557 4.185 RESID 742 (A): HA 4.191 4.191 4.380 -0.189 RESID 742 (A): H 8.158 8.158 7.618 0.540 RESID 743 (N): N 116.202 116.202 118.388 -2.186 RESID 743 (N): HA 4.600 4.600 4.790 -0.190 RESID 743 (N): H 8.103 8.103 9.535 -1.432 RESID 744 (N): N 119.857 119.857 118.301 1.556 RESID 744 (N): HA 4.886 4.886 5.069 -0.183 RESID 744 (N): H 8.095 8.095 8.545 -0.450 RESID 745 (P): HA 4.346 4.346 4.461 -0.115 RESID 749 (E): N 121.972 121.972 122.097 -0.125 RESID 749 (E): HA 4.174 4.174 4.550 -0.376 RESID 749 (E): H 8.331 8.331 8.514 -0.183 RESID 750 (A): N 125.344 125.344 123.273 2.071 RESID 750 (A): HA 4.325 4.325 4.582 -0.257 RESID 750 (A): H 8.406 8.406 7.657 0.749 RESID 751 (T): N 112.838 112.838 114.819 -1.981 RESID 751 (T): HA 4.328 4.328 4.724 -0.396 RESID 751 (T): H 8.089 8.089 8.273 -0.184 RESID 752 (S): N 117.970 117.970 120.771 -2.801 RESID 752 (S): HA 4.490 4.490 4.899 -0.409 RESID 752 (S): H 8.272 8.272 8.724 -0.452 RESID 753 (T): N 115.676 115.676 116.460 -0.784 RESID 753 (T): HA 4.333 4.333 5.186 -0.853 RESID 753 (T): H 8.090 8.090 8.061 0.029 RESID 754 (F): N 122.160 122.160 122.205 -0.045 RESID 754 (F): HA 4.713 4.713 4.950 -0.237 RESID 754 (F): H 8.187 8.187 8.660 -0.473 RESID 755 (T): N 115.583 115.583 114.899 0.684 RESID 755 (T): HA 4.265 4.265 3.497 0.768 RESID 755 (T): H 8.015 8.015 7.691 0.324 RESID 756 (N): N 121.324 121.324 118.124 3.200 RESID 756 (N): HA 4.753 4.753 4.525 0.228 RESID 756 (N): H 8.340 8.340 8.110 0.230 RESID 757 (I): N 121.251 121.251 111.117 10.134 RESID 757 (I): HA 4.176 4.176 4.733 -0.557 RESID 757 (I): H 8.076 8.076 7.754 0.322 RESID 758 (T): N 118.250 118.250 117.453 0.797 RESID 758 (T): HA 4.264 4.264 4.318 -0.054 RESID 758 (T): H 8.140 8.140 8.549 -0.409 RESID 759 (Y): N 123.728 123.728 119.939 3.789 RESID 759 (Y): HA 4.528 4.528 4.146 0.382 RESID 759 (Y): H 8.233 8.233 7.478 0.755 RESID 760 (R): N 124.423 124.423 118.258 6.165 RESID 760 (R): HA 4.241 4.241 4.513 -0.272 RESID 760 (R): H 8.226 8.226 7.774 0.452 RESID 761 (G): N 109.761 109.761 110.621 -0.860 RESID 761 (G): H 7.700 7.700 7.933 -0.233 N HA C CA CB H RESID 718 (L): 7.953 -0.177 ----- ----- ----- -0.335 RESID 719 (I): 5.642 0.066 ----- ----- ----- -0.665 RESID 720 (T): 5.962 0.505 ----- ----- ----- -0.160 RESID 721 (I): 9.501 -0.306 ----- ----- ----- -0.244 RESID 722 (H): 3.939 -0.054 ----- ----- ----- 0.133 RESID 723 (D): 1.144 1.969 ----- ----- ----- -0.220 RESID 724 (R): 6.281 -0.422 ----- ----- ----- 0.454 RESID 725 (K): 1.657 0.032 ----- ----- ----- 0.531 RESID 726 (E): 2.494 -0.278 ----- ----- ----- 0.352 RESID 727 (F): 3.840 0.628 ----- ----- ----- 0.927 RESID 728 (A): 3.190 -0.064 ----- ----- ----- 1.093 RESID 729 (K): 3.337 -0.349 ----- ----- ----- 0.488 RESID 730 (F): 6.542 0.145 ----- ----- ----- 0.416 RESID 731 (E): 4.471 0.747 ----- ----- ----- -0.224 RESID 732 (E): 1.353 -0.210 ----- ----- ----- 0.203 RESID 733 (E): 2.427 -0.578 ----- ----- ----- -0.277 RESID 734 (R): -1.480 -0.251 ----- ----- ----- -0.881 RESID 735 (A): 4.261 -0.234 ----- ----- ----- -0.006 RESID 736 (R): 2.849 0.165 ----- ----- ----- 0.098 RESID 737 (A): 3.614 0.057 ----- ----- ----- -1.686 RESID 738 (K): -0.195 0.248 ----- ----- ----- -0.101 RESID 739 (W): 5.264 0.130 ----- ----- ----- 0.931 RESID 740 (D): 2.959 -0.240 ----- ----- ----- -0.729 RESID 741 (T): -0.729 0.355 ----- ----- ----- -0.759 RESID 742 (A): 4.185 -0.189 ----- ----- ----- 0.540 RESID 743 (N): -2.186 -0.190 ----- ----- ----- -1.432 RESID 744 (N): 1.556 -0.183 ----- ----- ----- -0.450 RESID 745 (P): ----- -0.115 ----- ----- ----- ----- RESID 749 (E): -0.125 -0.376 ----- ----- ----- -0.183 RESID 750 (A): 2.071 -0.257 ----- ----- ----- 0.749 RESID 751 (T): -1.981 -0.396 ----- ----- ----- -0.184 RESID 752 (S): -2.801 -0.409 ----- ----- ----- -0.452 RESID 753 (T): -0.784 -0.853 ----- ----- ----- 0.029 RESID 754 (F): -0.045 -0.237 ----- ----- ----- -0.473 RESID 755 (T): 0.684 0.768 ----- ----- ----- 0.324 RESID 756 (N): 3.200 0.228 ----- ----- ----- 0.230 RESID 757 (I): 10.134 -0.557 ----- ----- ----- 0.322 RESID 758 (T): 0.797 -0.054 ----- ----- ----- -0.409 RESID 759 (Y): 3.789 0.382 ----- ----- ----- 0.755 RESID 760 (R): 6.165 -0.272 ----- ----- ----- 0.452 RESID 761 (G): -0.860 ----- ----- ----- ----- -0.233 DATA CS_STAT_INFO N RMS: 4.113 ppm Count: 41 Average Difference: -2.775 +/- 3.073 ppm DATA CS_STAT_INFO HA RMS: 0.461 ppm Count: 43 Average Difference: 0.018 +/- 0.466 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: 0.600 ppm Count: 41 Average Difference: 0.012 +/- 0.607 ppm