For BMRB entry 19515: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 658 (K): HA 4.292 4.292 4.234 0.058 RESID 658 (K): C 175.668 175.668 175.814 -0.146 RESID 658 (K): CA 56.747 56.747 56.530 0.217 RESID 658 (K): CB 32.868 32.868 32.505 0.363 RESID 659 (D): N 120.320 120.320 124.429 -4.109 RESID 659 (D): HA 4.583 4.583 4.857 -0.274 RESID 659 (D): C 176.214 176.214 176.722 -0.508 RESID 659 (D): CA 54.342 54.342 53.601 0.741 RESID 659 (D): CB 41.140 41.140 42.613 -1.473 RESID 659 (D): H 8.360 8.360 8.465 -0.105 RESID 660 (L): N 121.445 121.445 124.299 -2.854 RESID 660 (L): HA 4.221 4.221 4.345 -0.124 RESID 660 (L): C 177.071 177.071 178.164 -1.093 RESID 660 (L): CA 56.317 56.317 56.409 -0.092 RESID 660 (L): CB 42.498 42.498 42.507 -0.009 RESID 660 (L): H 8.388 8.388 8.930 -0.542 RESID 661 (L): N 118.164 118.164 118.995 -0.831 RESID 661 (L): HA 4.321 4.321 4.589 -0.268 RESID 661 (L): C 176.473 176.473 176.314 0.159 RESID 661 (L): CA 54.791 54.791 54.049 0.742 RESID 661 (L): CB 42.060 42.060 41.956 0.104 RESID 661 (L): H 8.114 8.114 8.032 0.082 RESID 662 (A): N 122.289 122.289 123.149 -0.860 RESID 662 (A): HA 4.336 4.336 4.285 0.051 RESID 662 (A): C 177.849 177.849 178.930 -1.081 RESID 662 (A): CA 52.516 52.516 52.715 -0.199 RESID 662 (A): CB 19.213 19.213 17.741 1.472 RESID 662 (A): H 7.936 7.936 7.386 0.550 RESID 663 (L): N 119.570 119.570 126.395 -6.825 RESID 663 (L): HA 4.200 4.200 4.144 0.056 RESID 663 (L): C 177.653 177.653 178.550 -0.897 RESID 663 (L): CA 56.516 56.516 57.838 -1.322 RESID 663 (L): CB 42.032 42.032 41.944 0.088 RESID 663 (L): H 8.210 8.210 8.384 -0.174 RESID 664 (D): N 117.320 117.320 117.315 0.005 RESID 664 (D): HA 4.505 4.505 4.493 0.012 RESID 664 (D): C 177.568 177.568 177.545 0.023 RESID 664 (D): CA 55.679 55.679 56.761 -1.082 RESID 664 (D): CB 40.468 40.468 40.713 -0.245 RESID 664 (D): H 8.360 8.360 8.717 -0.357 RESID 665 (K): N 118.403 118.403 117.233 1.170 RESID 665 (K): HA 4.188 4.188 4.424 -0.236 RESID 665 (K): C 177.428 177.428 178.430 -1.002 RESID 665 (K): CA 57.552 57.552 57.572 -0.020 RESID 665 (K): CB 32.253 32.253 32.972 -0.719 RESID 665 (K): H 7.957 7.957 8.296 -0.339 RESID 666 (W): N 119.008 119.008 121.038 -2.030 RESID 666 (W): HA 4.518 4.518 4.452 0.066 RESID 666 (W): C 176.614 176.614 177.959 -1.345 RESID 666 (W): CA 58.613 58.613 60.635 -2.022 RESID 666 (W): CB 29.388 29.388 29.399 -0.011 RESID 666 (W): H 8.018 8.018 7.480 0.538 RESID 667 (N): N 115.789 115.789 117.885 -2.096 RESID 667 (N): HA 4.405 4.405 4.605 -0.200 RESID 667 (N): C 177.139 177.139 177.737 -0.598 RESID 667 (N): CA 55.638 55.638 56.756 -1.118 RESID 667 (N): CB 38.559 38.559 38.507 0.052 RESID 667 (N): H 8.177 8.177 8.128 0.049 RESID 668 (S): N 114.122 114.122 115.242 -1.120 RESID 668 (S): HA 4.339 4.339 4.440 -0.101 RESID 668 (S): C 175.509 175.509 176.300 -0.791 RESID 668 (S): CA 60.480 60.480 61.368 -0.888 RESID 668 (S): CB 63.178 63.178 63.437 -0.259 RESID 668 (S): H 8.113 8.113 7.711 0.402 RESID 669 (L): N 121.445 121.445 121.755 -0.310 RESID 669 (L): HA 3.979 3.979 3.907 0.072 RESID 669 (L): C 177.357 177.357 177.409 -0.052 RESID 669 (L): CA 57.507 57.507 57.461 0.047 RESID 669 (L): CB 41.986 41.986 42.004 -0.018 RESID 669 (L): H 7.813 7.813 8.010 -0.197 RESID 670 (W): N 115.164 115.164 118.441 -3.277 RESID 670 (W): HA 4.641 4.641 4.439 0.202 RESID 670 (W): C 177.139 177.139 177.676 -0.537 RESID 670 (W): CA 58.242 58.242 59.107 -0.865 RESID 670 (W): CB 29.531 29.531 29.656 -0.125 RESID 670 (W): H 7.554 7.554 8.009 -0.455 RESID 671 (S): N 111.992 111.992 114.941 -2.949 RESID 671 (S): HA 4.396 4.396 4.511 -0.115 RESID 671 (S): C 175.159 175.159 175.524 -0.365 RESID 671 (S): CA 60.034 60.034 60.639 -0.605 RESID 671 (S): CB 63.623 63.623 63.945 -0.322 RESID 671 (S): H 7.988 7.988 7.766 0.222 RESID 672 (W): N 120.173 120.173 118.569 1.604 RESID 672 (W): HA 4.525 4.525 4.826 -0.301 RESID 672 (W): C 176.153 176.153 176.255 -0.102 RESID 672 (W): CA 58.637 58.637 56.161 2.476 RESID 672 (W): CB 29.663 29.663 29.297 0.365 RESID 672 (W): H 7.872 7.872 6.973 0.899 RESID 673 (F): N 117.414 117.414 120.922 -3.508 RESID 673 (F): HA 4.378 4.378 4.489 -0.111 RESID 673 (F): C 174.357 174.357 174.608 -0.251 RESID 673 (F): CA 58.139 58.139 57.142 0.998 RESID 673 (F): CB 39.384 39.384 38.641 0.743 RESID 673 (F): H 7.783 7.783 7.101 0.682 RESID 674 (D): N 120.414 120.414 122.436 -2.022 RESID 674 (D): HA 4.632 4.632 4.978 -0.346 RESID 674 (D): C 176.749 176.749 176.720 0.029 RESID 674 (D): CA 53.569 53.569 54.043 -0.474 RESID 674 (D): CB 40.655 40.655 40.936 -0.281 RESID 674 (D): H 7.725 7.725 7.559 0.166 RESID 675 (I): N 120.320 120.320 126.220 -5.900 RESID 675 (I): HA 3.791 3.791 4.066 -0.275 RESID 675 (I): C 176.683 176.683 178.104 -1.421 RESID 675 (I): CA 63.208 63.208 60.681 2.527 RESID 675 (I): CB 38.336 38.336 37.431 0.905 RESID 675 (I): H 8.196 8.196 8.589 -0.393 RESID 676 (T): N 111.977 111.977 117.001 -5.024 RESID 676 (T): HA 3.903 3.903 4.028 -0.125 RESID 676 (T): C 176.347 176.347 176.396 -0.049 RESID 676 (T): CA 65.643 65.643 66.921 -1.278 RESID 676 (T): CB 68.453 68.453 68.680 -0.226 RESID 676 (T): H 8.114 8.114 8.388 -0.274 RESID 677 (K): N 119.101 119.101 120.062 -0.961 RESID 677 (K): HA 4.015 4.015 4.196 -0.181 RESID 677 (K): C 177.394 177.394 178.811 -1.417 RESID 677 (K): CA 58.143 58.143 59.363 -1.220 RESID 677 (K): CB 32.125 32.125 32.185 -0.060 RESID 677 (K): H 7.512 7.512 8.285 -0.773 RESID 678 (W): N 116.945 116.945 119.641 -2.696 RESID 678 (W): HA 4.685 4.685 4.627 0.058 RESID 678 (W): C 176.964 176.964 179.009 -2.045 RESID 678 (W): CA 58.258 58.258 60.443 -2.185 RESID 678 (W): CB 29.819 29.819 30.181 -0.362 RESID 678 (W): H 7.525 7.525 8.453 -0.928 RESID 679 (L): N 116.664 116.664 119.928 -3.264 RESID 679 (L): HA 4.082 4.082 4.214 -0.132 RESID 679 (L): C 177.458 177.458 178.993 -1.535 RESID 679 (L): CA 56.839 56.839 57.795 -0.956 RESID 679 (L): CB 41.912 41.912 41.326 0.586 RESID 679 (L): H 7.786 7.786 8.578 -0.792 RESID 680 (W): N 116.195 116.195 121.072 -4.877 RESID 680 (W): HA 4.357 4.357 4.488 -0.131 RESID 680 (W): C 176.394 176.394 178.078 -1.684 RESID 680 (W): CA 58.948 58.948 60.913 -1.965 RESID 680 (W): CB 29.135 29.135 29.619 -0.483 RESID 680 (W): H 7.547 7.547 8.960 -1.413 RESID 681 (Y): N 115.352 115.352 118.097 -2.745 RESID 681 (Y): HA 4.150 4.150 4.431 -0.281 RESID 681 (Y): C 175.671 175.671 176.782 -1.111 RESID 681 (Y): CA 59.780 59.780 60.993 -1.213 RESID 681 (Y): CB 39.011 39.011 39.021 -0.010 RESID 681 (Y): H 7.471 7.471 7.964 -0.493 RESID 682 (I): N 113.570 113.570 116.512 -2.942 RESID 682 (I): HA 4.211 4.211 4.300 -0.089 RESID 682 (I): C 174.166 174.166 176.783 -2.617 RESID 682 (I): CA 61.164 61.164 61.488 -0.324 RESID 682 (I): CB 38.869 38.869 38.291 0.578 RESID 682 (I): H 7.471 7.471 7.583 -0.112 N HA C CA CB H RESID 659 (D): -4.109 -0.274 -0.508 0.741 -1.473 -0.105 RESID 660 (L): -2.854 -0.124 -1.093 -0.092 -0.009 -0.542 RESID 661 (L): -0.831 -0.268 0.159 0.742 0.104 0.082 RESID 662 (A): -0.860 0.051 -1.081 -0.199 1.472 0.550 RESID 663 (L): -6.825 0.056 -0.897 -1.322 0.088 -0.174 RESID 664 (D): 0.005 0.012 0.023 -1.082 -0.245 -0.357 RESID 665 (K): 1.170 -0.236 -1.002 -0.020 -0.719 -0.339 RESID 666 (W): -2.030 0.066 -1.345 -2.022 -0.011 0.538 RESID 667 (N): -2.096 -0.200 -0.598 -1.118 0.052 0.049 RESID 668 (S): -1.120 -0.101 -0.791 -0.888 -0.259 0.402 RESID 669 (L): -0.310 0.072 -0.052 0.047 -0.018 -0.197 RESID 670 (W): -3.277 0.202 -0.537 -0.865 -0.125 -0.455 RESID 671 (S): -2.949 -0.115 -0.365 -0.605 -0.322 0.222 RESID 672 (W): 1.604 -0.301 -0.102 2.476 0.365 0.899 RESID 673 (F): -3.508 -0.111 -0.251 0.998 0.743 0.682 RESID 674 (D): -2.022 -0.346 0.029 -0.474 -0.281 0.166 RESID 675 (I): -5.900 -0.275 -1.421 2.527 0.905 -0.393 RESID 676 (T): -5.024 -0.125 -0.049 -1.278 -0.226 -0.274 RESID 677 (K): -0.961 -0.181 -1.417 -1.220 -0.060 -0.773 RESID 678 (W): -2.696 0.058 -2.045 -2.185 -0.362 -0.928 RESID 679 (L): -3.264 -0.132 -1.535 -0.956 0.586 -0.792 RESID 680 (W): -4.877 -0.131 -1.684 -1.965 -0.483 -1.413 RESID 681 (Y): -2.745 -0.281 -1.111 -1.213 -0.010 -0.493 RESID 682 (I): -2.942 -0.089 -2.617 -0.324 0.578 -0.112 DATA CS_STAT_INFO N RMS: 3.172 ppm Count: 24 Average Difference: 2.434 +/- 2.078 ppm DATA CS_STAT_INFO HA RMS: 0.180 ppm Count: 25 Average Difference: 0.109 +/- 0.147 ppm DATA CS_STAT_INFO C RMS: 1.082 ppm Count: 25 Average Difference: 0.817 +/- 0.723 ppm DATA CS_STAT_INFO CA RMS: 1.254 ppm Count: 25 Average Difference: 0.403 +/- 1.212 ppm DATA CS_STAT_INFO CB RMS: 0.563 ppm Count: 25 Average Difference: -0.026 +/- 0.574 ppm DATA CS_STAT_INFO HN RMS: 0.559 ppm Count: 24 Average Difference: 0.157 +/- 0.548 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 658 (K): HA 4.292 4.292 4.593 -0.301 RESID 658 (K): C 175.668 175.668 174.921 0.747 RESID 658 (K): CA 56.747 56.747 55.887 0.860 RESID 658 (K): CB 32.868 32.868 32.426 0.442 RESID 659 (D): N 120.320 120.320 121.619 -1.299 RESID 659 (D): HA 4.583 4.583 4.837 -0.254 RESID 659 (D): C 176.214 176.214 177.863 -1.649 RESID 659 (D): CA 54.342 54.342 53.263 1.079 RESID 659 (D): CB 41.140 41.140 42.902 -1.762 RESID 659 (D): H 8.360 8.360 8.468 -0.108 RESID 660 (L): N 121.445 121.445 122.645 -1.200 RESID 660 (L): HA 4.221 4.221 4.140 0.081 RESID 660 (L): C 177.071 177.071 177.839 -0.768 RESID 660 (L): CA 56.317 56.317 57.105 -0.788 RESID 660 (L): CB 42.498 42.498 42.339 0.159 RESID 660 (L): H 8.388 8.388 8.806 -0.418 RESID 661 (L): N 118.164 118.164 118.155 0.009 RESID 661 (L): HA 4.321 4.321 4.631 -0.310 RESID 661 (L): C 176.473 176.473 176.319 0.154 RESID 661 (L): CA 54.791 54.791 54.038 0.753 RESID 661 (L): CB 42.060 42.060 41.963 0.097 RESID 661 (L): H 8.114 8.114 7.969 0.145 RESID 662 (A): N 122.289 122.289 123.285 -0.996 RESID 662 (A): HA 4.336 4.336 4.263 0.073 RESID 662 (A): C 177.849 177.849 178.372 -0.523 RESID 662 (A): CA 52.516 52.516 52.400 0.116 RESID 662 (A): CB 19.213 19.213 17.772 1.441 RESID 662 (A): H 7.936 7.936 8.093 -0.157 RESID 663 (L): N 119.570 119.570 126.604 -7.034 RESID 663 (L): HA 4.200 4.200 4.141 0.059 RESID 663 (L): C 177.653 177.653 178.273 -0.620 RESID 663 (L): CA 56.516 56.516 58.126 -1.610 RESID 663 (L): CB 42.032 42.032 41.637 0.395 RESID 663 (L): H 8.210 8.210 8.437 -0.227 RESID 664 (D): N 117.320 117.320 118.183 -0.863 RESID 664 (D): HA 4.505 4.505 4.517 -0.012 RESID 664 (D): C 177.568 177.568 177.948 -0.380 RESID 664 (D): CA 55.679 55.679 56.765 -1.086 RESID 664 (D): CB 40.468 40.468 40.209 0.259 RESID 664 (D): H 8.360 8.360 8.591 -0.231 RESID 665 (K): N 118.403 118.403 117.277 1.126 RESID 665 (K): HA 4.188 4.188 4.499 -0.311 RESID 665 (K): C 177.428 177.428 178.726 -1.298 RESID 665 (K): CA 57.552 57.552 56.358 1.194 RESID 665 (K): CB 32.253 32.253 33.339 -1.085 RESID 665 (K): H 7.957 7.957 8.338 -0.381 RESID 666 (W): N 119.008 119.008 121.970 -2.962 RESID 666 (W): HA 4.518 4.518 4.485 0.033 RESID 666 (W): C 176.614 176.614 177.783 -1.169 RESID 666 (W): CA 58.613 58.613 60.428 -1.815 RESID 666 (W): CB 29.388 29.388 29.437 -0.049 RESID 666 (W): H 8.018 8.018 7.442 0.576 RESID 667 (N): N 115.789 115.789 118.001 -2.212 RESID 667 (N): HA 4.405 4.405 4.578 -0.173 RESID 667 (N): C 177.139 177.139 177.553 -0.414 RESID 667 (N): CA 55.638 55.638 56.618 -0.980 RESID 667 (N): CB 38.559 38.559 38.431 0.128 RESID 667 (N): H 8.177 8.177 8.008 0.169 RESID 668 (S): N 114.122 114.122 115.083 -0.961 RESID 668 (S): HA 4.339 4.339 4.436 -0.097 RESID 668 (S): C 175.509 175.509 176.302 -0.793 RESID 668 (S): CA 60.480 60.480 61.014 -0.534 RESID 668 (S): CB 63.178 63.178 63.363 -0.185 RESID 668 (S): H 8.113 8.113 7.601 0.512 RESID 669 (L): N 121.445 121.445 120.678 0.767 RESID 669 (L): HA 3.979 3.979 3.859 0.120 RESID 669 (L): C 177.357 177.357 177.685 -0.328 RESID 669 (L): CA 57.507 57.507 57.380 0.127 RESID 669 (L): CB 41.986 41.986 42.039 -0.053 RESID 669 (L): H 7.813 7.813 7.999 -0.186 RESID 670 (W): N 115.164 115.164 118.165 -3.001 RESID 670 (W): HA 4.641 4.641 4.458 0.183 RESID 670 (W): C 177.139 177.139 177.654 -0.515 RESID 670 (W): CA 58.242 58.242 59.316 -1.074 RESID 670 (W): CB 29.531 29.531 29.656 -0.125 RESID 670 (W): H 7.554 7.554 7.834 -0.280 RESID 671 (S): N 111.992 111.992 115.005 -3.013 RESID 671 (S): HA 4.396 4.396 4.539 -0.143 RESID 671 (S): C 175.159 175.159 175.525 -0.366 RESID 671 (S): CA 60.034 60.034 60.996 -0.962 RESID 671 (S): CB 63.623 63.623 63.759 -0.136 RESID 671 (S): H 7.988 7.988 7.822 0.166 RESID 672 (W): N 120.173 120.173 118.145 2.028 RESID 672 (W): HA 4.525 4.525 4.859 -0.334 RESID 672 (W): C 176.153 176.153 176.283 -0.130 RESID 672 (W): CA 58.637 58.637 56.239 2.398 RESID 672 (W): CB 29.663 29.663 29.333 0.330 RESID 672 (W): H 7.872 7.872 6.934 0.938 RESID 673 (F): N 117.414 117.414 120.869 -3.455 RESID 673 (F): HA 4.378 4.378 4.478 -0.100 RESID 673 (F): C 174.357 174.357 174.689 -0.332 RESID 673 (F): CA 58.139 58.139 57.297 0.841 RESID 673 (F): CB 39.384 39.384 38.744 0.640 RESID 673 (F): H 7.783 7.783 7.049 0.734 RESID 674 (D): N 120.414 120.414 121.927 -1.513 RESID 674 (D): HA 4.632 4.632 4.861 -0.229 RESID 674 (D): C 176.749 176.749 176.014 0.735 RESID 674 (D): CA 53.569 53.569 53.350 0.219 RESID 674 (D): CB 40.655 40.655 40.686 -0.031 RESID 674 (D): H 7.725 7.725 7.519 0.206 RESID 675 (I): N 120.320 120.320 124.736 -4.416 RESID 675 (I): HA 3.791 3.791 3.914 -0.123 RESID 675 (I): C 176.683 176.683 177.927 -1.244 RESID 675 (I): CA 63.208 63.208 61.482 1.726 RESID 675 (I): CB 38.336 38.336 37.422 0.914 RESID 675 (I): H 8.196 8.196 8.209 -0.013 RESID 676 (T): N 111.977 111.977 114.407 -2.430 RESID 676 (T): HA 3.903 3.903 3.986 -0.083 RESID 676 (T): C 176.347 176.347 176.777 -0.430 RESID 676 (T): CA 65.643 65.643 65.961 -0.318 RESID 676 (T): CB 68.453 68.453 68.406 0.047 RESID 676 (T): H 8.114 8.114 8.196 -0.082 RESID 677 (K): N 119.101 119.101 120.850 -1.749 RESID 677 (K): HA 4.015 4.015 4.135 -0.120 RESID 677 (K): C 177.394 177.394 178.885 -1.491 RESID 677 (K): CA 58.143 58.143 59.353 -1.210 RESID 677 (K): CB 32.125 32.125 32.332 -0.207 RESID 677 (K): H 7.512 7.512 7.819 -0.307 RESID 678 (W): N 116.945 116.945 119.670 -2.725 RESID 678 (W): HA 4.685 4.685 4.680 0.005 RESID 678 (W): C 176.964 176.964 179.002 -2.038 RESID 678 (W): CA 58.258 58.258 60.466 -2.208 RESID 678 (W): CB 29.819 29.819 30.161 -0.342 RESID 678 (W): H 7.525 7.525 8.441 -0.916 RESID 679 (L): N 116.664 116.664 119.873 -3.209 RESID 679 (L): HA 4.082 4.082 4.190 -0.108 RESID 679 (L): C 177.458 177.458 178.971 -1.513 RESID 679 (L): CA 56.839 56.839 57.811 -0.972 RESID 679 (L): CB 41.912 41.912 41.302 0.610 RESID 679 (L): H 7.786 7.786 8.524 -0.738 RESID 680 (W): N 116.195 116.195 120.765 -4.570 RESID 680 (W): HA 4.357 4.357 4.481 -0.124 RESID 680 (W): C 176.394 176.394 178.032 -1.638 RESID 680 (W): CA 58.948 58.948 60.682 -1.734 RESID 680 (W): CB 29.135 29.135 29.522 -0.387 RESID 680 (W): H 7.547 7.547 8.785 -1.238 RESID 681 (Y): N 115.352 115.352 118.068 -2.716 RESID 681 (Y): HA 4.150 4.150 4.450 -0.300 RESID 681 (Y): C 175.671 175.671 176.753 -1.082 RESID 681 (Y): CA 59.780 59.780 61.089 -1.309 RESID 681 (Y): CB 39.011 39.011 38.915 0.096 RESID 681 (Y): H 7.471 7.471 7.879 -0.408 RESID 682 (I): N 113.570 113.570 116.795 -3.225 RESID 682 (I): HA 4.211 4.211 4.272 -0.061 RESID 682 (I): C 174.166 174.166 176.660 -2.494 RESID 682 (I): CA 61.164 61.164 61.604 -0.440 RESID 682 (I): CB 38.869 38.869 38.159 0.710 RESID 682 (I): H 7.471 7.471 7.473 -0.002 N HA C CA CB H RESID 659 (D): -1.299 -0.254 -1.649 1.079 -1.762 -0.108 RESID 660 (L): -1.200 0.081 -0.768 -0.788 0.159 -0.418 RESID 661 (L): 0.009 -0.310 0.154 0.753 0.097 0.145 RESID 662 (A): -0.996 0.073 -0.523 0.116 1.441 -0.157 RESID 663 (L): -7.034 0.059 -0.620 -1.610 0.395 -0.227 RESID 664 (D): -0.863 -0.012 -0.380 -1.086 0.259 -0.231 RESID 665 (K): 1.126 -0.311 -1.298 1.194 -1.085 -0.381 RESID 666 (W): -2.962 0.033 -1.169 -1.815 -0.049 0.576 RESID 667 (N): -2.212 -0.173 -0.414 -0.980 0.128 0.169 RESID 668 (S): -0.961 -0.097 -0.793 -0.534 -0.185 0.512 RESID 669 (L): 0.767 0.120 -0.328 0.127 -0.053 -0.186 RESID 670 (W): -3.001 0.183 -0.515 -1.074 -0.125 -0.280 RESID 671 (S): -3.013 -0.143 -0.366 -0.962 -0.136 0.166 RESID 672 (W): 2.028 -0.334 -0.130 2.398 0.330 0.938 RESID 673 (F): -3.455 -0.100 -0.332 0.841 0.640 0.734 RESID 674 (D): -1.513 -0.229 0.735 0.219 -0.031 0.206 RESID 675 (I): -4.416 -0.123 -1.244 1.726 0.914 -0.013 RESID 676 (T): -2.430 -0.083 -0.430 -0.318 0.047 -0.082 RESID 677 (K): -1.749 -0.120 -1.491 -1.210 -0.207 -0.307 RESID 678 (W): -2.725 0.005 -2.038 -2.208 -0.342 -0.916 RESID 679 (L): -3.209 -0.108 -1.513 -0.972 0.610 -0.738 RESID 680 (W): -4.570 -0.124 -1.638 -1.734 -0.387 -1.238 RESID 681 (Y): -2.716 -0.300 -1.082 -1.309 0.096 -0.408 RESID 682 (I): -3.225 -0.061 -2.494 -0.440 0.710 -0.002 DATA CS_STAT_INFO N RMS: 2.829 ppm Count: 24 Average Difference: 2.067 +/- 1.972 ppm DATA CS_STAT_INFO HA RMS: 0.179 ppm Count: 25 Average Difference: 0.105 +/- 0.148 ppm DATA CS_STAT_INFO C RMS: 1.099 ppm Count: 25 Average Difference: 0.783 +/- 0.787 ppm DATA CS_STAT_INFO CA RMS: 1.212 ppm Count: 25 Average Difference: 0.309 +/- 1.196 ppm DATA CS_STAT_INFO CB RMS: 0.615 ppm Count: 25 Average Difference: -0.076 +/- 0.623 ppm DATA CS_STAT_INFO HN RMS: 0.495 ppm Count: 24 Average Difference: 0.094 +/- 0.497 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 658 (K): HA 4.292 4.292 4.529 -0.237 RESID 658 (K): C 175.668 175.668 175.374 0.294 RESID 658 (K): CA 56.747 56.747 55.790 0.957 RESID 658 (K): CB 32.868 32.868 33.306 -0.438 RESID 659 (D): N 120.320 120.320 121.101 -0.781 RESID 659 (D): HA 4.583 4.583 4.837 -0.254 RESID 659 (D): C 176.214 176.214 176.785 -0.571 RESID 659 (D): CA 54.342 54.342 53.636 0.706 RESID 659 (D): CB 41.140 41.140 41.893 -0.753 RESID 659 (D): H 8.360 8.360 8.543 -0.183 RESID 660 (L): N 121.445 121.445 124.289 -2.844 RESID 660 (L): HA 4.221 4.221 4.393 -0.172 RESID 660 (L): C 177.071 177.071 178.258 -1.187 RESID 660 (L): CA 56.317 56.317 56.346 -0.029 RESID 660 (L): CB 42.498 42.498 42.571 -0.073 RESID 660 (L): H 8.388 8.388 8.914 -0.526 RESID 661 (L): N 118.164 118.164 119.115 -0.951 RESID 661 (L): HA 4.321 4.321 4.598 -0.277 RESID 661 (L): C 176.473 176.473 176.394 0.079 RESID 661 (L): CA 54.791 54.791 54.119 0.672 RESID 661 (L): CB 42.060 42.060 41.950 0.110 RESID 661 (L): H 8.114 8.114 8.016 0.098 RESID 662 (A): N 122.289 122.289 122.846 -0.557 RESID 662 (A): HA 4.336 4.336 4.243 0.093 RESID 662 (A): C 177.849 177.849 178.558 -0.709 RESID 662 (A): CA 52.516 52.516 52.487 0.029 RESID 662 (A): CB 19.213 19.213 17.626 1.587 RESID 662 (A): H 7.936 7.936 7.471 0.465 RESID 663 (L): N 119.570 119.570 126.519 -6.949 RESID 663 (L): HA 4.200 4.200 4.173 0.027 RESID 663 (L): C 177.653 177.653 178.078 -0.425 RESID 663 (L): CA 56.516 56.516 57.888 -1.372 RESID 663 (L): CB 42.032 42.032 41.800 0.232 RESID 663 (L): H 8.210 8.210 8.466 -0.256 RESID 664 (D): N 117.320 117.320 118.311 -0.991 RESID 664 (D): HA 4.505 4.505 4.510 -0.005 RESID 664 (D): C 177.568 177.568 178.022 -0.454 RESID 664 (D): CA 55.679 55.679 56.803 -1.124 RESID 664 (D): CB 40.468 40.468 40.121 0.346 RESID 664 (D): H 8.360 8.360 8.604 -0.244 RESID 665 (K): N 118.403 118.403 117.260 1.143 RESID 665 (K): HA 4.188 4.188 4.509 -0.321 RESID 665 (K): C 177.428 177.428 178.656 -1.228 RESID 665 (K): CA 57.552 57.552 55.976 1.576 RESID 665 (K): CB 32.253 32.253 33.290 -1.037 RESID 665 (K): H 7.957 7.957 8.327 -0.370 RESID 666 (W): N 119.008 119.008 121.867 -2.859 RESID 666 (W): HA 4.518 4.518 4.441 0.077 RESID 666 (W): C 176.614 176.614 177.918 -1.304 RESID 666 (W): CA 58.613 58.613 60.615 -2.002 RESID 666 (W): CB 29.388 29.388 29.493 -0.105 RESID 666 (W): H 8.018 8.018 7.458 0.560 RESID 667 (N): N 115.789 115.789 118.329 -2.540 RESID 667 (N): HA 4.405 4.405 4.617 -0.212 RESID 667 (N): C 177.139 177.139 176.915 0.224 RESID 667 (N): CA 55.638 55.638 56.940 -1.302 RESID 667 (N): CB 38.559 38.559 38.701 -0.142 RESID 667 (N): H 8.177 8.177 8.108 0.069 RESID 668 (S): N 114.122 114.122 114.852 -0.730 RESID 668 (S): HA 4.339 4.339 4.429 -0.090 RESID 668 (S): C 175.509 175.509 176.304 -0.795 RESID 668 (S): CA 60.480 60.480 60.708 -0.228 RESID 668 (S): CB 63.178 63.178 63.430 -0.252 RESID 668 (S): H 8.113 8.113 7.598 0.515 RESID 669 (L): N 121.445 121.445 121.142 0.303 RESID 669 (L): HA 3.979 3.979 3.890 0.089 RESID 669 (L): C 177.357 177.357 177.862 -0.505 RESID 669 (L): CA 57.507 57.507 56.929 0.578 RESID 669 (L): CB 41.986 41.986 42.020 -0.034 RESID 669 (L): H 7.813 7.813 7.876 -0.063 RESID 670 (W): N 115.164 115.164 115.988 -0.824 RESID 670 (W): HA 4.641 4.641 4.430 0.211 RESID 670 (W): C 177.139 177.139 176.833 0.306 RESID 670 (W): CA 58.242 58.242 58.131 0.111 RESID 670 (W): CB 29.531 29.531 29.540 -0.009 RESID 670 (W): H 7.554 7.554 7.451 0.103 RESID 671 (S): N 111.992 111.992 112.398 -0.406 RESID 671 (S): HA 4.396 4.396 4.508 -0.112 RESID 671 (S): C 175.159 175.159 175.464 -0.305 RESID 671 (S): CA 60.034 60.034 60.413 -0.378 RESID 671 (S): CB 63.623 63.623 63.429 0.194 RESID 671 (S): H 7.988 7.988 7.666 0.322 RESID 672 (W): N 120.173 120.173 117.852 2.321 RESID 672 (W): HA 4.525 4.525 4.948 -0.423 RESID 672 (W): C 176.153 176.153 176.717 -0.564 RESID 672 (W): CA 58.637 58.637 57.496 1.141 RESID 672 (W): CB 29.663 29.663 29.720 -0.057 RESID 672 (W): H 7.872 7.872 7.096 0.776 RESID 673 (F): N 117.414 117.414 121.752 -4.338 RESID 673 (F): HA 4.378 4.378 4.586 -0.208 RESID 673 (F): C 174.357 174.357 174.258 0.099 RESID 673 (F): CA 58.139 58.139 56.318 1.821 RESID 673 (F): CB 39.384 39.384 37.870 1.514 RESID 673 (F): H 7.783 7.783 6.769 1.014 RESID 674 (D): N 120.414 120.414 122.060 -1.646 RESID 674 (D): HA 4.632 4.632 4.919 -0.287 RESID 674 (D): C 176.749 176.749 176.941 -0.192 RESID 674 (D): CA 53.569 53.569 54.467 -0.898 RESID 674 (D): CB 40.655 40.655 40.840 -0.186 RESID 674 (D): H 7.725 7.725 7.533 0.192 RESID 675 (I): N 120.320 120.320 126.161 -5.841 RESID 675 (I): HA 3.791 3.791 3.866 -0.075 RESID 675 (I): C 176.683 176.683 177.673 -0.990 RESID 675 (I): CA 63.208 63.208 61.778 1.430 RESID 675 (I): CB 38.336 38.336 37.322 1.014 RESID 675 (I): H 8.196 8.196 8.289 -0.093 RESID 676 (T): N 111.977 111.977 113.274 -1.297 RESID 676 (T): HA 3.903 3.903 4.024 -0.121 RESID 676 (T): C 176.347 176.347 176.668 -0.321 RESID 676 (T): CA 65.643 65.643 65.879 -0.236 RESID 676 (T): CB 68.453 68.453 68.455 -0.002 RESID 676 (T): H 8.114 8.114 8.323 -0.209 RESID 677 (K): N 119.101 119.101 120.945 -1.844 RESID 677 (K): HA 4.015 4.015 4.155 -0.140 RESID 677 (K): C 177.394 177.394 178.476 -1.082 RESID 677 (K): CA 58.143 58.143 59.184 -1.041 RESID 677 (K): CB 32.125 32.125 32.109 0.016 RESID 677 (K): H 7.512 7.512 8.051 -0.539 RESID 678 (W): N 116.945 116.945 119.592 -2.647 RESID 678 (W): HA 4.685 4.685 4.551 0.134 RESID 678 (W): C 176.964 176.964 178.925 -1.961 RESID 678 (W): CA 58.258 58.258 60.342 -2.084 RESID 678 (W): CB 29.819 29.819 30.138 -0.319 RESID 678 (W): H 7.525 7.525 8.408 -0.883 RESID 679 (L): N 116.664 116.664 119.885 -3.221 RESID 679 (L): HA 4.082 4.082 4.183 -0.101 RESID 679 (L): C 177.458 177.458 178.926 -1.468 RESID 679 (L): CA 56.839 56.839 57.804 -0.965 RESID 679 (L): CB 41.912 41.912 41.278 0.634 RESID 679 (L): H 7.786 7.786 8.509 -0.723 RESID 680 (W): N 116.195 116.195 120.997 -4.802 RESID 680 (W): HA 4.357 4.357 4.522 -0.166 RESID 680 (W): C 176.394 176.394 178.231 -1.837 RESID 680 (W): CA 58.948 58.948 60.797 -1.849 RESID 680 (W): CB 29.135 29.135 29.625 -0.490 RESID 680 (W): H 7.547 7.547 8.836 -1.289 RESID 681 (Y): N 115.352 115.352 118.210 -2.858 RESID 681 (Y): HA 4.150 4.150 4.434 -0.284 RESID 681 (Y): C 175.671 175.671 176.762 -1.091 RESID 681 (Y): CA 59.780 59.780 61.045 -1.266 RESID 681 (Y): CB 39.011 39.011 38.881 0.130 RESID 681 (Y): H 7.471 7.471 7.963 -0.492 RESID 682 (I): N 113.570 113.570 116.477 -2.907 RESID 682 (I): HA 4.211 4.211 4.275 -0.064 RESID 682 (I): C 174.166 174.166 176.717 -2.551 RESID 682 (I): CA 61.164 61.164 61.351 -0.187 RESID 682 (I): CB 38.869 38.869 38.437 0.432 RESID 682 (I): H 7.471 7.471 7.628 -0.157 N HA C CA CB H RESID 659 (D): -0.781 -0.254 -0.571 0.706 -0.753 -0.183 RESID 660 (L): -2.844 -0.172 -1.187 -0.029 -0.073 -0.526 RESID 661 (L): -0.951 -0.277 0.079 0.672 0.110 0.098 RESID 662 (A): -0.557 0.093 -0.709 0.029 1.587 0.465 RESID 663 (L): -6.949 0.027 -0.425 -1.372 0.232 -0.256 RESID 664 (D): -0.991 -0.005 -0.454 -1.124 0.346 -0.244 RESID 665 (K): 1.143 -0.321 -1.228 1.576 -1.037 -0.370 RESID 666 (W): -2.859 0.077 -1.304 -2.002 -0.105 0.560 RESID 667 (N): -2.540 -0.212 0.224 -1.302 -0.142 0.069 RESID 668 (S): -0.730 -0.090 -0.795 -0.228 -0.252 0.515 RESID 669 (L): 0.303 0.089 -0.505 0.578 -0.034 -0.063 RESID 670 (W): -0.824 0.211 0.306 0.111 -0.009 0.103 RESID 671 (S): -0.406 -0.112 -0.305 -0.378 0.194 0.322 RESID 672 (W): 2.321 -0.423 -0.564 1.141 -0.057 0.776 RESID 673 (F): -4.338 -0.208 0.099 1.821 1.514 1.014 RESID 674 (D): -1.646 -0.287 -0.192 -0.898 -0.186 0.192 RESID 675 (I): -5.841 -0.075 -0.990 1.430 1.014 -0.093 RESID 676 (T): -1.297 -0.121 -0.321 -0.236 -0.002 -0.209 RESID 677 (K): -1.844 -0.140 -1.082 -1.041 0.016 -0.539 RESID 678 (W): -2.647 0.134 -1.961 -2.084 -0.319 -0.883 RESID 679 (L): -3.221 -0.101 -1.468 -0.965 0.634 -0.723 RESID 680 (W): -4.802 -0.166 -1.837 -1.849 -0.490 -1.289 RESID 681 (Y): -2.858 -0.284 -1.091 -1.266 0.130 -0.492 RESID 682 (I): -2.907 -0.064 -2.551 -0.187 0.432 -0.157 DATA CS_STAT_INFO N RMS: 2.885 ppm Count: 24 Average Difference: 2.003 +/- 2.121 ppm DATA CS_STAT_INFO HA RMS: 0.195 ppm Count: 25 Average Difference: 0.117 +/- 0.159 ppm DATA CS_STAT_INFO C RMS: 1.034 ppm Count: 25 Average Difference: 0.742 +/- 0.736 ppm DATA CS_STAT_INFO CA RMS: 1.143 ppm Count: 25 Average Difference: 0.238 +/- 1.141 ppm DATA CS_STAT_INFO CB RMS: 0.600 ppm Count: 25 Average Difference: -0.093 +/- 0.605 ppm DATA CS_STAT_INFO HN RMS: 0.530 ppm Count: 24 Average Difference: 0.080 +/- 0.535 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 658 (K): HA 4.292 4.292 4.217 0.075 RESID 658 (K): C 175.668 175.668 175.799 -0.131 RESID 658 (K): CA 56.747 56.747 56.719 0.028 RESID 658 (K): CB 32.868 32.868 32.931 -0.063 RESID 659 (D): N 120.320 120.320 124.164 -3.844 RESID 659 (D): HA 4.583 4.583 4.805 -0.222 RESID 659 (D): C 176.214 176.214 176.208 0.006 RESID 659 (D): CA 54.342 54.342 53.722 0.620 RESID 659 (D): CB 41.140 41.140 42.401 -1.261 RESID 659 (D): H 8.360 8.360 8.473 -0.113 RESID 660 (L): N 121.445 121.445 123.687 -2.242 RESID 660 (L): HA 4.221 4.221 4.425 -0.204 RESID 660 (L): C 177.071 177.071 178.311 -1.240 RESID 660 (L): CA 56.317 56.317 56.053 0.265 RESID 660 (L): CB 42.498 42.498 42.705 -0.207 RESID 660 (L): H 8.388 8.388 8.812 -0.424 RESID 661 (L): N 118.164 118.164 119.151 -0.987 RESID 661 (L): HA 4.321 4.321 4.542 -0.221 RESID 661 (L): C 176.473 176.473 176.357 0.116 RESID 661 (L): CA 54.791 54.791 54.065 0.726 RESID 661 (L): CB 42.060 42.060 41.972 0.088 RESID 661 (L): H 8.114 8.114 7.995 0.118 RESID 662 (A): N 122.289 122.289 122.943 -0.654 RESID 662 (A): HA 4.336 4.336 4.270 0.066 RESID 662 (A): C 177.849 177.849 178.979 -1.130 RESID 662 (A): CA 52.516 52.516 52.670 -0.155 RESID 662 (A): CB 19.213 19.213 17.701 1.512 RESID 662 (A): H 7.936 7.936 7.427 0.509 RESID 663 (L): N 119.570 119.570 127.035 -7.465 RESID 663 (L): HA 4.200 4.200 4.079 0.121 RESID 663 (L): C 177.653 177.653 178.397 -0.744 RESID 663 (L): CA 56.516 56.516 57.784 -1.268 RESID 663 (L): CB 42.032 42.032 41.783 0.249 RESID 663 (L): H 8.210 8.210 8.449 -0.239 RESID 664 (D): N 117.320 117.320 117.767 -0.447 RESID 664 (D): HA 4.505 4.505 4.428 0.077 RESID 664 (D): C 177.568 177.568 177.598 -0.030 RESID 664 (D): CA 55.679 55.679 56.874 -1.195 RESID 664 (D): CB 40.468 40.468 40.636 -0.168 RESID 664 (D): H 8.360 8.360 8.621 -0.261 RESID 665 (K): N 118.403 118.403 116.936 1.467 RESID 665 (K): HA 4.188 4.188 4.376 -0.188 RESID 665 (K): C 177.428 177.428 178.747 -1.319 RESID 665 (K): CA 57.552 57.552 56.980 0.572 RESID 665 (K): CB 32.253 32.253 33.151 -0.899 RESID 665 (K): H 7.957 7.957 8.212 -0.255 RESID 666 (W): N 119.008 119.008 121.253 -2.245 RESID 666 (W): HA 4.518 4.518 4.091 0.427 RESID 666 (W): C 176.614 176.614 177.113 -0.499 RESID 666 (W): CA 58.613 58.613 59.929 -1.316 RESID 666 (W): CB 29.388 29.388 28.966 0.422 RESID 666 (W): H 8.018 8.018 7.336 0.682 RESID 667 (N): N 115.789 115.789 117.495 -1.706 RESID 667 (N): HA 4.405 4.405 4.283 0.122 RESID 667 (N): C 177.139 177.139 177.263 -0.124 RESID 667 (N): CA 55.638 55.638 56.514 -0.876 RESID 667 (N): CB 38.559 38.559 38.069 0.490 RESID 667 (N): H 8.177 8.177 8.053 0.124 RESID 668 (S): N 114.122 114.122 114.729 -0.607 RESID 668 (S): HA 4.339 4.339 4.403 -0.064 RESID 668 (S): C 175.509 175.509 176.184 -0.675 RESID 668 (S): CA 60.480 60.480 60.928 -0.448 RESID 668 (S): CB 63.178 63.178 63.319 -0.141 RESID 668 (S): H 8.113 8.113 7.539 0.574 RESID 669 (L): N 121.445 121.445 121.774 -0.329 RESID 669 (L): HA 3.979 3.979 3.915 0.064 RESID 669 (L): C 177.357 177.357 177.556 -0.199 RESID 669 (L): CA 57.507 57.507 57.789 -0.282 RESID 669 (L): CB 41.986 41.986 41.747 0.239 RESID 669 (L): H 7.813 7.813 7.714 0.099 RESID 670 (W): N 115.164 115.164 118.009 -2.845 RESID 670 (W): HA 4.641 4.641 4.451 0.190 RESID 670 (W): C 177.139 177.139 177.643 -0.504 RESID 670 (W): CA 58.242 58.242 58.097 0.145 RESID 670 (W): CB 29.531 29.531 29.676 -0.145 RESID 670 (W): H 7.554 7.554 7.693 -0.139 RESID 671 (S): N 111.992 111.992 115.345 -3.353 RESID 671 (S): HA 4.396 4.396 4.515 -0.119 RESID 671 (S): C 175.159 175.159 175.636 -0.477 RESID 671 (S): CA 60.034 60.034 60.522 -0.488 RESID 671 (S): CB 63.623 63.623 63.778 -0.155 RESID 671 (S): H 7.988 7.988 7.818 0.170 RESID 672 (W): N 120.173 120.173 119.327 0.846 RESID 672 (W): HA 4.525 4.525 4.850 -0.325 RESID 672 (W): C 176.153 176.153 176.805 -0.652 RESID 672 (W): CA 58.637 58.637 56.531 2.106 RESID 672 (W): CB 29.663 29.663 29.820 -0.157 RESID 672 (W): H 7.872 7.872 7.066 0.806 RESID 673 (F): N 117.414 117.414 120.547 -3.133 RESID 673 (F): HA 4.378 4.378 4.554 -0.176 RESID 673 (F): C 174.357 174.357 174.919 -0.562 RESID 673 (F): CA 58.139 58.139 57.101 1.038 RESID 673 (F): CB 39.384 39.384 38.950 0.433 RESID 673 (F): H 7.783 7.783 7.272 0.511 RESID 674 (D): N 120.414 120.414 122.547 -2.133 RESID 674 (D): HA 4.632 4.632 4.676 -0.044 RESID 674 (D): C 176.749 176.749 176.308 0.441 RESID 674 (D): CA 53.569 53.569 54.027 -0.458 RESID 674 (D): CB 40.655 40.655 40.057 0.598 RESID 674 (D): H 7.725 7.725 8.266 -0.541 RESID 675 (I): N 120.320 120.320 124.841 -4.521 RESID 675 (I): HA 3.791 3.791 3.947 -0.156 RESID 675 (I): C 176.683 176.683 178.016 -1.333 RESID 675 (I): CA 63.208 63.208 61.142 2.066 RESID 675 (I): CB 38.336 38.336 37.201 1.135 RESID 675 (I): H 8.196 8.196 7.894 0.302 RESID 676 (T): N 111.977 111.977 114.563 -2.586 RESID 676 (T): HA 3.903 3.903 3.920 -0.017 RESID 676 (T): C 176.347 176.347 176.656 -0.309 RESID 676 (T): CA 65.643 65.643 66.199 -0.556 RESID 676 (T): CB 68.453 68.453 68.153 0.299 RESID 676 (T): H 8.114 8.114 8.315 -0.201 RESID 677 (K): N 119.101 119.101 120.804 -1.703 RESID 677 (K): HA 4.015 4.015 4.146 -0.131 RESID 677 (K): C 177.394 177.394 178.705 -1.311 RESID 677 (K): CA 58.143 58.143 59.202 -1.059 RESID 677 (K): CB 32.125 32.125 32.319 -0.194 RESID 677 (K): H 7.512 7.512 8.176 -0.664 RESID 678 (W): N 116.945 116.945 119.612 -2.667 RESID 678 (W): HA 4.685 4.685 4.654 0.031 RESID 678 (W): C 176.964 176.964 178.963 -1.999 RESID 678 (W): CA 58.258 58.258 60.395 -2.137 RESID 678 (W): CB 29.819 29.819 30.192 -0.372 RESID 678 (W): H 7.525 7.525 8.445 -0.920 RESID 679 (L): N 116.664 116.664 119.892 -3.228 RESID 679 (L): HA 4.082 4.082 4.183 -0.101 RESID 679 (L): C 177.458 177.458 178.914 -1.456 RESID 679 (L): CA 56.839 56.839 57.772 -0.933 RESID 679 (L): CB 41.912 41.912 41.274 0.638 RESID 679 (L): H 7.786 7.786 8.476 -0.690 RESID 680 (W): N 116.195 116.195 120.999 -4.804 RESID 680 (W): HA 4.357 4.357 4.324 0.033 RESID 680 (W): C 176.394 176.394 177.661 -1.267 RESID 680 (W): CA 58.948 58.948 61.169 -2.220 RESID 680 (W): CB 29.135 29.135 29.599 -0.464 RESID 680 (W): H 7.547 7.547 8.912 -1.365 RESID 681 (Y): N 115.352 115.352 118.169 -2.817 RESID 681 (Y): HA 4.150 4.150 4.415 -0.265 RESID 681 (Y): C 175.671 175.671 176.771 -1.100 RESID 681 (Y): CA 59.780 59.780 60.968 -1.188 RESID 681 (Y): CB 39.011 39.011 38.980 0.032 RESID 681 (Y): H 7.471 7.471 7.914 -0.443 RESID 682 (I): N 113.570 113.570 116.480 -2.910 RESID 682 (I): HA 4.211 4.211 4.293 -0.082 RESID 682 (I): C 174.166 174.166 176.759 -2.593 RESID 682 (I): CA 61.164 61.164 61.457 -0.293 RESID 682 (I): CB 38.869 38.869 38.292 0.577 RESID 682 (I): H 7.471 7.471 7.603 -0.132 N HA C CA CB H RESID 659 (D): -3.844 -0.222 0.006 0.620 -1.261 -0.113 RESID 660 (L): -2.242 -0.204 -1.240 0.265 -0.207 -0.424 RESID 661 (L): -0.987 -0.221 0.116 0.726 0.088 0.118 RESID 662 (A): -0.654 0.066 -1.130 -0.155 1.512 0.509 RESID 663 (L): -7.465 0.121 -0.744 -1.268 0.249 -0.239 RESID 664 (D): -0.447 0.077 -0.030 -1.195 -0.168 -0.261 RESID 665 (K): 1.467 -0.188 -1.319 0.572 -0.899 -0.255 RESID 666 (W): -2.245 0.427 -0.499 -1.316 0.422 0.682 RESID 667 (N): -1.706 0.122 -0.124 -0.876 0.490 0.124 RESID 668 (S): -0.607 -0.064 -0.675 -0.448 -0.141 0.574 RESID 669 (L): -0.329 0.064 -0.199 -0.282 0.239 0.099 RESID 670 (W): -2.845 0.190 -0.504 0.145 -0.145 -0.139 RESID 671 (S): -3.353 -0.119 -0.477 -0.488 -0.155 0.170 RESID 672 (W): 0.846 -0.325 -0.652 2.106 -0.157 0.806 RESID 673 (F): -3.133 -0.176 -0.562 1.038 0.433 0.511 RESID 674 (D): -2.133 -0.044 0.441 -0.458 0.598 -0.541 RESID 675 (I): -4.521 -0.156 -1.333 2.066 1.135 0.302 RESID 676 (T): -2.586 -0.017 -0.309 -0.556 0.299 -0.201 RESID 677 (K): -1.703 -0.131 -1.311 -1.059 -0.194 -0.664 RESID 678 (W): -2.667 0.031 -1.999 -2.137 -0.372 -0.920 RESID 679 (L): -3.228 -0.101 -1.456 -0.933 0.638 -0.690 RESID 680 (W): -4.804 0.033 -1.267 -2.220 -0.464 -1.365 RESID 681 (Y): -2.817 -0.265 -1.100 -1.188 0.032 -0.443 RESID 682 (I): -2.910 -0.082 -2.593 -0.293 0.577 -0.132 DATA CS_STAT_INFO N RMS: 2.952 ppm Count: 24 Average Difference: 2.288 +/- 1.906 ppm DATA CS_STAT_INFO HA RMS: 0.171 ppm Count: 25 Average Difference: 0.044 +/- 0.168 ppm DATA CS_STAT_INFO C RMS: 1.031 ppm Count: 25 Average Difference: 0.764 +/- 0.707 ppm DATA CS_STAT_INFO CA RMS: 1.108 ppm Count: 25 Average Difference: 0.292 +/- 1.091 ppm DATA CS_STAT_INFO CB RMS: 0.581 ppm Count: 25 Average Difference: -0.100 +/- 0.585 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 24 Average Difference: 0.104 +/- 0.529 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 658 (K): HA 4.292 4.292 4.496 -0.204 RESID 658 (K): C 175.668 175.668 174.929 0.739 RESID 658 (K): CA 56.747 56.747 55.678 1.069 RESID 658 (K): CB 32.868 32.868 32.344 0.524 RESID 659 (D): N 120.320 120.320 120.964 -0.644 RESID 659 (D): HA 4.583 4.583 4.566 0.017 RESID 659 (D): C 176.214 176.214 177.131 -0.917 RESID 659 (D): CA 54.342 54.342 55.201 -0.859 RESID 659 (D): CB 41.140 41.140 41.510 -0.370 RESID 659 (D): H 8.360 8.360 8.268 0.092 RESID 660 (L): N 121.445 121.445 123.768 -2.323 RESID 660 (L): HA 4.221 4.221 4.137 0.084 RESID 660 (L): C 177.071 177.071 177.318 -0.247 RESID 660 (L): CA 56.317 56.317 56.725 -0.408 RESID 660 (L): CB 42.498 42.498 42.229 0.269 RESID 660 (L): H 8.388 8.388 8.391 -0.003 RESID 661 (L): N 118.164 118.164 118.818 -0.654 RESID 661 (L): HA 4.321 4.321 4.663 -0.343 RESID 661 (L): C 176.473 176.473 176.185 0.288 RESID 661 (L): CA 54.791 54.791 54.753 0.038 RESID 661 (L): CB 42.060 42.060 42.272 -0.212 RESID 661 (L): H 8.114 8.114 7.822 0.292 RESID 662 (A): N 122.289 122.289 122.771 -0.482 RESID 662 (A): HA 4.336 4.336 4.329 0.007 RESID 662 (A): C 177.849 177.849 178.798 -0.949 RESID 662 (A): CA 52.516 52.516 52.633 -0.117 RESID 662 (A): CB 19.213 19.213 17.411 1.802 RESID 662 (A): H 7.936 7.936 8.103 -0.167 RESID 663 (L): N 119.570 119.570 125.018 -5.448 RESID 663 (L): HA 4.200 4.200 4.165 0.035 RESID 663 (L): C 177.653 177.653 178.035 -0.382 RESID 663 (L): CA 56.516 56.516 57.706 -1.190 RESID 663 (L): CB 42.032 42.032 41.934 0.098 RESID 663 (L): H 8.210 8.210 8.118 0.092 RESID 664 (D): N 117.320 117.320 116.331 0.989 RESID 664 (D): HA 4.505 4.505 4.422 0.083 RESID 664 (D): C 177.568 177.568 177.714 -0.146 RESID 664 (D): CA 55.679 55.679 56.454 -0.775 RESID 664 (D): CB 40.468 40.468 40.257 0.211 RESID 664 (D): H 8.360 8.360 8.533 -0.173 RESID 665 (K): N 118.403 118.403 118.371 0.032 RESID 665 (K): HA 4.188 4.188 4.469 -0.281 RESID 665 (K): C 177.428 177.428 178.248 -0.820 RESID 665 (K): CA 57.552 57.552 56.545 1.007 RESID 665 (K): CB 32.253 32.253 32.758 -0.505 RESID 665 (K): H 7.957 7.957 8.094 -0.137 RESID 666 (W): N 119.008 119.008 121.457 -2.449 RESID 666 (W): HA 4.518 4.518 4.302 0.216 RESID 666 (W): C 176.614 176.614 177.741 -1.127 RESID 666 (W): CA 58.613 58.613 61.219 -2.606 RESID 666 (W): CB 29.388 29.388 29.261 0.128 RESID 666 (W): H 8.018 8.018 7.847 0.171 RESID 667 (N): N 115.789 115.789 117.860 -2.071 RESID 667 (N): HA 4.405 4.405 4.626 -0.221 RESID 667 (N): C 177.139 177.139 177.591 -0.452 RESID 667 (N): CA 55.638 55.638 56.585 -0.947 RESID 667 (N): CB 38.559 38.559 38.475 0.084 RESID 667 (N): H 8.177 8.177 8.188 -0.011 RESID 668 (S): N 114.122 114.122 115.349 -1.227 RESID 668 (S): HA 4.339 4.339 4.443 -0.104 RESID 668 (S): C 175.509 175.509 176.195 -0.686 RESID 668 (S): CA 60.480 60.480 61.418 -0.938 RESID 668 (S): CB 63.178 63.178 63.450 -0.272 RESID 668 (S): H 8.113 8.113 7.721 0.392 RESID 669 (L): N 121.445 121.445 121.623 -0.178 RESID 669 (L): HA 3.979 3.979 3.819 0.160 RESID 669 (L): C 177.357 177.357 177.360 -0.003 RESID 669 (L): CA 57.507 57.507 57.451 0.056 RESID 669 (L): CB 41.986 41.986 41.963 0.023 RESID 669 (L): H 7.813 7.813 7.867 -0.054 RESID 670 (W): N 115.164 115.164 118.254 -3.090 RESID 670 (W): HA 4.641 4.641 4.477 0.164 RESID 670 (W): C 177.139 177.139 177.742 -0.603 RESID 670 (W): CA 58.242 58.242 58.995 -0.753 RESID 670 (W): CB 29.531 29.531 29.679 -0.148 RESID 670 (W): H 7.554 7.554 7.909 -0.355 RESID 671 (S): N 111.992 111.992 115.356 -3.364 RESID 671 (S): HA 4.396 4.396 4.521 -0.125 RESID 671 (S): C 175.159 175.159 175.716 -0.557 RESID 671 (S): CA 60.034 60.034 60.779 -0.745 RESID 671 (S): CB 63.623 63.623 63.621 0.002 RESID 671 (S): H 7.988 7.988 7.834 0.154 RESID 672 (W): N 120.173 120.173 118.593 1.580 RESID 672 (W): HA 4.525 4.525 4.828 -0.303 RESID 672 (W): C 176.153 176.153 176.415 -0.262 RESID 672 (W): CA 58.637 58.637 56.484 2.153 RESID 672 (W): CB 29.663 29.663 29.649 0.014 RESID 672 (W): H 7.872 7.872 6.987 0.885 RESID 673 (F): N 117.414 117.414 120.689 -3.275 RESID 673 (F): HA 4.378 4.378 4.496 -0.118 RESID 673 (F): C 174.357 174.357 174.743 -0.386 RESID 673 (F): CA 58.139 58.139 56.456 1.683 RESID 673 (F): CB 39.384 39.384 38.934 0.450 RESID 673 (F): H 7.783 7.783 7.136 0.647 RESID 674 (D): N 120.414 120.414 120.079 0.335 RESID 674 (D): HA 4.632 4.632 4.814 -0.182 RESID 674 (D): C 176.749 176.749 176.475 0.274 RESID 674 (D): CA 53.569 53.569 53.993 -0.424 RESID 674 (D): CB 40.655 40.655 40.288 0.367 RESID 674 (D): H 7.725 7.725 8.073 -0.348 RESID 675 (I): N 120.320 120.320 123.991 -3.671 RESID 675 (I): HA 3.791 3.791 4.018 -0.227 RESID 675 (I): C 176.683 176.683 177.901 -1.218 RESID 675 (I): CA 63.208 63.208 60.991 2.217 RESID 675 (I): CB 38.336 38.336 37.156 1.180 RESID 675 (I): H 8.196 8.196 8.098 0.098 RESID 676 (T): N 111.977 111.977 113.392 -1.415 RESID 676 (T): HA 3.903 3.903 4.033 -0.130 RESID 676 (T): C 176.347 176.347 176.733 -0.386 RESID 676 (T): CA 65.643 65.643 66.016 -0.373 RESID 676 (T): CB 68.453 68.453 68.495 -0.042 RESID 676 (T): H 8.114 8.114 8.456 -0.342 RESID 677 (K): N 119.101 119.101 120.943 -1.842 RESID 677 (K): HA 4.015 4.015 4.174 -0.159 RESID 677 (K): C 177.394 177.394 178.550 -1.156 RESID 677 (K): CA 58.143 58.143 59.229 -1.086 RESID 677 (K): CB 32.125 32.125 32.179 -0.054 RESID 677 (K): H 7.512 7.512 8.127 -0.615 RESID 678 (W): N 116.945 116.945 119.676 -2.731 RESID 678 (W): HA 4.685 4.685 4.687 -0.002 RESID 678 (W): C 176.964 176.964 178.997 -2.033 RESID 678 (W): CA 58.258 58.258 60.448 -2.190 RESID 678 (W): CB 29.819 29.819 30.225 -0.406 RESID 678 (W): H 7.525 7.525 8.484 -0.959 RESID 679 (L): N 116.664 116.664 119.925 -3.261 RESID 679 (L): HA 4.082 4.082 4.210 -0.128 RESID 679 (L): C 177.458 177.458 178.949 -1.491 RESID 679 (L): CA 56.839 56.839 57.815 -0.976 RESID 679 (L): CB 41.912 41.912 41.305 0.607 RESID 679 (L): H 7.786 7.786 8.549 -0.763 RESID 680 (W): N 116.195 116.195 121.105 -4.910 RESID 680 (W): HA 4.357 4.357 4.370 -0.013 RESID 680 (W): C 176.394 176.394 177.993 -1.599 RESID 680 (W): CA 58.948 58.948 60.900 -1.952 RESID 680 (W): CB 29.135 29.135 29.543 -0.408 RESID 680 (W): H 7.547 7.547 8.867 -1.320 RESID 681 (Y): N 115.352 115.352 118.168 -2.816 RESID 681 (Y): HA 4.150 4.150 4.432 -0.282 RESID 681 (Y): C 175.671 175.671 176.781 -1.110 RESID 681 (Y): CA 59.780 59.780 61.042 -1.262 RESID 681 (Y): CB 39.011 39.011 38.967 0.044 RESID 681 (Y): H 7.471 7.471 7.922 -0.451 RESID 682 (I): N 113.570 113.570 116.218 -2.648 RESID 682 (I): HA 4.211 4.211 4.320 -0.109 RESID 682 (I): C 174.166 174.166 176.838 -2.672 RESID 682 (I): CA 61.164 61.164 61.370 -0.206 RESID 682 (I): CB 38.869 38.869 38.417 0.452 RESID 682 (I): H 7.471 7.471 7.591 -0.120 N HA C CA CB H RESID 659 (D): -0.644 0.017 -0.917 -0.859 -0.370 0.092 RESID 660 (L): -2.323 0.084 -0.247 -0.408 0.269 -0.003 RESID 661 (L): -0.654 -0.343 0.288 0.038 -0.212 0.292 RESID 662 (A): -0.482 0.007 -0.949 -0.117 1.802 -0.167 RESID 663 (L): -5.448 0.035 -0.382 -1.190 0.098 0.092 RESID 664 (D): 0.989 0.083 -0.146 -0.775 0.211 -0.173 RESID 665 (K): 0.032 -0.281 -0.820 1.007 -0.505 -0.137 RESID 666 (W): -2.449 0.216 -1.127 -2.606 0.128 0.171 RESID 667 (N): -2.071 -0.221 -0.452 -0.947 0.084 -0.011 RESID 668 (S): -1.227 -0.104 -0.686 -0.938 -0.272 0.392 RESID 669 (L): -0.178 0.160 -0.003 0.056 0.023 -0.054 RESID 670 (W): -3.090 0.164 -0.603 -0.753 -0.148 -0.355 RESID 671 (S): -3.364 -0.125 -0.557 -0.745 0.002 0.154 RESID 672 (W): 1.580 -0.303 -0.262 2.153 0.014 0.885 RESID 673 (F): -3.275 -0.118 -0.386 1.683 0.450 0.647 RESID 674 (D): 0.335 -0.182 0.274 -0.424 0.367 -0.348 RESID 675 (I): -3.671 -0.227 -1.218 2.217 1.180 0.098 RESID 676 (T): -1.415 -0.130 -0.386 -0.373 -0.042 -0.342 RESID 677 (K): -1.842 -0.159 -1.156 -1.086 -0.054 -0.615 RESID 678 (W): -2.731 -0.002 -2.033 -2.190 -0.406 -0.959 RESID 679 (L): -3.261 -0.128 -1.491 -0.976 0.607 -0.763 RESID 680 (W): -4.910 -0.013 -1.599 -1.952 -0.408 -1.320 RESID 681 (Y): -2.816 -0.282 -1.110 -1.262 0.044 -0.451 RESID 682 (I): -2.648 -0.109 -2.672 -0.206 0.452 -0.120 DATA CS_STAT_INFO N RMS: 2.575 ppm Count: 24 Average Difference: 1.898 +/- 1.777 ppm DATA CS_STAT_INFO HA RMS: 0.175 ppm Count: 25 Average Difference: 0.087 +/- 0.156 ppm DATA CS_STAT_INFO C RMS: 1.028 ppm Count: 25 Average Difference: 0.716 +/- 0.753 ppm DATA CS_STAT_INFO CA RMS: 1.263 ppm Count: 25 Average Difference: 0.383 +/- 1.228 ppm DATA CS_STAT_INFO CB RMS: 0.523 ppm Count: 25 Average Difference: -0.154 +/- 0.511 ppm DATA CS_STAT_INFO HN RMS: 0.492 ppm Count: 24 Average Difference: 0.125 +/- 0.486 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 658 (K): HA 4.292 4.292 4.510 -0.218 RESID 658 (K): C 175.668 175.668 174.486 1.182 RESID 658 (K): CA 56.747 56.747 56.112 0.635 RESID 658 (K): CB 32.868 32.868 32.891 -0.023 RESID 659 (D): N 120.320 120.320 120.777 -0.457 RESID 659 (D): HA 4.583 4.583 4.779 -0.196 RESID 659 (D): C 176.214 176.214 176.812 -0.598 RESID 659 (D): CA 54.342 54.342 53.882 0.460 RESID 659 (D): CB 41.140 41.140 41.512 -0.372 RESID 659 (D): H 8.360 8.360 8.041 0.319 RESID 660 (L): N 121.445 121.445 124.320 -2.875 RESID 660 (L): HA 4.221 4.221 4.348 -0.127 RESID 660 (L): C 177.071 177.071 178.136 -1.065 RESID 660 (L): CA 56.317 56.317 56.301 0.016 RESID 660 (L): CB 42.498 42.498 42.522 -0.023 RESID 660 (L): H 8.388 8.388 8.854 -0.466 RESID 661 (L): N 118.164 118.164 119.105 -0.941 RESID 661 (L): HA 4.321 4.321 4.644 -0.323 RESID 661 (L): C 176.473 176.473 176.411 0.062 RESID 661 (L): CA 54.791 54.791 54.163 0.628 RESID 661 (L): CB 42.060 42.060 42.074 -0.014 RESID 661 (L): H 8.114 8.114 7.999 0.115 RESID 662 (A): N 122.289 122.289 123.294 -1.005 RESID 662 (A): HA 4.336 4.336 4.290 0.046 RESID 662 (A): C 177.849 177.849 178.775 -0.926 RESID 662 (A): CA 52.516 52.516 52.612 -0.096 RESID 662 (A): CB 19.213 19.213 17.416 1.797 RESID 662 (A): H 7.936 7.936 7.377 0.559 RESID 663 (L): N 119.570 119.570 125.040 -5.470 RESID 663 (L): HA 4.200 4.200 4.138 0.062 RESID 663 (L): C 177.653 177.653 178.077 -0.424 RESID 663 (L): CA 56.516 56.516 57.693 -1.177 RESID 663 (L): CB 42.032 42.032 41.657 0.375 RESID 663 (L): H 8.210 8.210 8.105 0.105 RESID 664 (D): N 117.320 117.320 116.179 1.141 RESID 664 (D): HA 4.505 4.505 4.391 0.114 RESID 664 (D): C 177.568 177.568 177.618 -0.050 RESID 664 (D): CA 55.679 55.679 56.471 -0.792 RESID 664 (D): CB 40.468 40.468 40.238 0.230 RESID 664 (D): H 8.360 8.360 8.586 -0.226 RESID 665 (K): N 118.403 118.403 118.131 0.272 RESID 665 (K): HA 4.188 4.188 4.481 -0.293 RESID 665 (K): C 177.428 177.428 178.332 -0.904 RESID 665 (K): CA 57.552 57.552 57.244 0.308 RESID 665 (K): CB 32.253 32.253 33.066 -0.813 RESID 665 (K): H 7.957 7.957 8.080 -0.123 RESID 666 (W): N 119.008 119.008 121.885 -2.877 RESID 666 (W): HA 4.518 4.518 4.445 0.073 RESID 666 (W): C 176.614 176.614 177.726 -1.112 RESID 666 (W): CA 58.613 58.613 61.059 -2.446 RESID 666 (W): CB 29.388 29.388 29.484 -0.096 RESID 666 (W): H 8.018 8.018 7.798 0.220 RESID 667 (N): N 115.789 115.789 118.061 -2.272 RESID 667 (N): HA 4.405 4.405 4.493 -0.088 RESID 667 (N): C 177.139 177.139 177.536 -0.397 RESID 667 (N): CA 55.638 55.638 56.704 -1.066 RESID 667 (N): CB 38.559 38.559 38.420 0.139 RESID 667 (N): H 8.177 8.177 8.032 0.145 RESID 668 (S): N 114.122 114.122 115.516 -1.394 RESID 668 (S): HA 4.339 4.339 4.439 -0.100 RESID 668 (S): C 175.509 175.509 176.030 -0.521 RESID 668 (S): CA 60.480 60.480 61.355 -0.875 RESID 668 (S): CB 63.178 63.178 63.561 -0.383 RESID 668 (S): H 8.113 8.113 7.661 0.452 RESID 669 (L): N 121.445 121.445 120.915 0.530 RESID 669 (L): HA 3.979 3.979 3.833 0.146 RESID 669 (L): C 177.357 177.357 177.590 -0.233 RESID 669 (L): CA 57.507 57.507 57.119 0.388 RESID 669 (L): CB 41.986 41.986 42.178 -0.192 RESID 669 (L): H 7.813 7.813 7.960 -0.147 RESID 670 (W): N 115.164 115.164 115.565 -0.401 RESID 670 (W): HA 4.641 4.641 4.473 0.168 RESID 670 (W): C 177.139 177.139 176.653 0.486 RESID 670 (W): CA 58.242 58.242 59.242 -1.000 RESID 670 (W): CB 29.531 29.531 29.486 0.045 RESID 670 (W): H 7.554 7.554 7.762 -0.208 RESID 671 (S): N 111.992 111.992 113.060 -1.068 RESID 671 (S): HA 4.396 4.396 4.543 -0.147 RESID 671 (S): C 175.159 175.159 175.469 -0.310 RESID 671 (S): CA 60.034 60.034 60.456 -0.422 RESID 671 (S): CB 63.623 63.623 63.877 -0.253 RESID 671 (S): H 7.988 7.988 7.722 0.266 RESID 672 (W): N 120.173 120.173 118.420 1.753 RESID 672 (W): HA 4.525 4.525 4.856 -0.331 RESID 672 (W): C 176.153 176.153 176.425 -0.272 RESID 672 (W): CA 58.637 58.637 56.423 2.214 RESID 672 (W): CB 29.663 29.663 29.232 0.431 RESID 672 (W): H 7.872 7.872 6.962 0.910 RESID 673 (F): N 117.414 117.414 120.843 -3.429 RESID 673 (F): HA 4.378 4.378 4.455 -0.077 RESID 673 (F): C 174.357 174.357 174.453 -0.096 RESID 673 (F): CA 58.139 58.139 57.099 1.040 RESID 673 (F): CB 39.384 39.384 38.539 0.845 RESID 673 (F): H 7.783 7.783 6.956 0.827 RESID 674 (D): N 120.414 120.414 122.249 -1.835 RESID 674 (D): HA 4.632 4.632 4.724 -0.092 RESID 674 (D): C 176.749 176.749 176.636 0.113 RESID 674 (D): CA 53.569 53.569 54.087 -0.518 RESID 674 (D): CB 40.655 40.655 40.956 -0.301 RESID 674 (D): H 7.725 7.725 7.463 0.262 RESID 675 (I): N 120.320 120.320 126.010 -5.690 RESID 675 (I): HA 3.791 3.791 3.923 -0.132 RESID 675 (I): C 176.683 176.683 177.971 -1.288 RESID 675 (I): CA 63.208 63.208 60.337 2.871 RESID 675 (I): CB 38.336 38.336 37.287 1.049 RESID 675 (I): H 8.196 8.196 8.331 -0.135 RESID 676 (T): N 111.977 111.977 116.924 -4.947 RESID 676 (T): HA 3.903 3.903 4.078 -0.175 RESID 676 (T): C 176.347 176.347 176.229 0.118 RESID 676 (T): CA 65.643 65.643 67.084 -1.441 RESID 676 (T): CB 68.453 68.453 68.982 -0.529 RESID 676 (T): H 8.114 8.114 8.369 -0.255 RESID 677 (K): N 119.101 119.101 120.004 -0.903 RESID 677 (K): HA 4.015 4.015 4.193 -0.178 RESID 677 (K): C 177.394 177.394 178.744 -1.350 RESID 677 (K): CA 58.143 58.143 59.323 -1.180 RESID 677 (K): CB 32.125 32.125 32.319 -0.194 RESID 677 (K): H 7.512 7.512 8.178 -0.666 RESID 678 (W): N 116.945 116.945 119.609 -2.664 RESID 678 (W): HA 4.685 4.685 4.607 0.078 RESID 678 (W): C 176.964 176.964 178.972 -2.008 RESID 678 (W): CA 58.258 58.258 60.401 -2.143 RESID 678 (W): CB 29.819 29.819 30.141 -0.322 RESID 678 (W): H 7.525 7.525 8.409 -0.884 RESID 679 (L): N 116.664 116.664 119.928 -3.264 RESID 679 (L): HA 4.082 4.082 4.191 -0.109 RESID 679 (L): C 177.458 177.458 178.967 -1.509 RESID 679 (L): CA 56.839 56.839 57.809 -0.970 RESID 679 (L): CB 41.912 41.912 41.309 0.603 RESID 679 (L): H 7.786 7.786 8.572 -0.786 RESID 680 (W): N 116.195 116.195 120.947 -4.752 RESID 680 (W): HA 4.357 4.357 4.337 0.020 RESID 680 (W): C 176.394 176.394 177.706 -1.312 RESID 680 (W): CA 58.948 58.948 61.053 -2.105 RESID 680 (W): CB 29.135 29.135 29.762 -0.627 RESID 680 (W): H 7.547 7.547 9.099 -1.552 RESID 681 (Y): N 115.352 115.352 118.122 -2.770 RESID 681 (Y): HA 4.150 4.150 4.419 -0.269 RESID 681 (Y): C 175.671 175.671 176.781 -1.110 RESID 681 (Y): CA 59.780 59.780 60.899 -1.119 RESID 681 (Y): CB 39.011 39.011 39.025 -0.014 RESID 681 (Y): H 7.471 7.471 7.941 -0.470 RESID 682 (I): N 113.570 113.570 116.494 -2.924 RESID 682 (I): HA 4.211 4.211 4.294 -0.083 RESID 682 (I): C 174.166 174.166 176.767 -2.601 RESID 682 (I): CA 61.164 61.164 61.480 -0.316 RESID 682 (I): CB 38.869 38.869 38.289 0.580 RESID 682 (I): H 7.471 7.471 7.605 -0.134 N HA C CA CB H RESID 659 (D): -0.457 -0.196 -0.598 0.460 -0.372 0.319 RESID 660 (L): -2.875 -0.127 -1.065 0.016 -0.023 -0.466 RESID 661 (L): -0.941 -0.323 0.062 0.628 -0.014 0.115 RESID 662 (A): -1.005 0.046 -0.926 -0.096 1.797 0.559 RESID 663 (L): -5.470 0.062 -0.424 -1.177 0.375 0.105 RESID 664 (D): 1.141 0.114 -0.050 -0.792 0.230 -0.226 RESID 665 (K): 0.272 -0.293 -0.904 0.308 -0.813 -0.123 RESID 666 (W): -2.877 0.073 -1.112 -2.446 -0.096 0.220 RESID 667 (N): -2.272 -0.088 -0.397 -1.066 0.139 0.145 RESID 668 (S): -1.394 -0.100 -0.521 -0.875 -0.383 0.452 RESID 669 (L): 0.530 0.146 -0.233 0.388 -0.192 -0.147 RESID 670 (W): -0.401 0.168 0.486 -1.000 0.045 -0.208 RESID 671 (S): -1.068 -0.147 -0.310 -0.422 -0.253 0.266 RESID 672 (W): 1.753 -0.331 -0.272 2.214 0.431 0.910 RESID 673 (F): -3.429 -0.077 -0.096 1.040 0.845 0.827 RESID 674 (D): -1.835 -0.092 0.113 -0.518 -0.301 0.262 RESID 675 (I): -5.690 -0.132 -1.288 2.871 1.049 -0.135 RESID 676 (T): -4.947 -0.175 0.118 -1.441 -0.529 -0.255 RESID 677 (K): -0.903 -0.178 -1.350 -1.180 -0.194 -0.666 RESID 678 (W): -2.664 0.078 -2.008 -2.143 -0.322 -0.884 RESID 679 (L): -3.264 -0.109 -1.509 -0.970 0.603 -0.786 RESID 680 (W): -4.752 0.020 -1.312 -2.105 -0.627 -1.552 RESID 681 (Y): -2.770 -0.269 -1.110 -1.119 -0.014 -0.470 RESID 682 (I): -2.924 -0.083 -2.601 -0.316 0.580 -0.134 DATA CS_STAT_INFO N RMS: 2.821 ppm Count: 24 Average Difference: 2.010 +/- 2.022 ppm DATA CS_STAT_INFO HA RMS: 0.168 ppm Count: 25 Average Difference: 0.089 +/- 0.145 ppm DATA CS_STAT_INFO C RMS: 1.028 ppm Count: 25 Average Difference: 0.645 +/- 0.817 ppm DATA CS_STAT_INFO CA RMS: 1.290 ppm Count: 25 Average Difference: 0.364 +/- 1.263 ppm DATA CS_STAT_INFO CB RMS: 0.569 ppm Count: 25 Average Difference: -0.078 +/- 0.576 ppm DATA CS_STAT_INFO HN RMS: 0.551 ppm Count: 24 Average Difference: 0.078 +/- 0.557 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 658 (K): HA 4.292 4.292 4.583 -0.291 RESID 658 (K): C 175.668 175.668 174.286 1.382 RESID 658 (K): CA 56.747 56.747 55.804 0.943 RESID 658 (K): CB 32.868 32.868 33.996 -1.128 RESID 659 (D): N 120.320 120.320 123.352 -3.032 RESID 659 (D): HA 4.583 4.583 4.871 -0.288 RESID 659 (D): C 176.214 176.214 177.098 -0.884 RESID 659 (D): CA 54.342 54.342 53.540 0.802 RESID 659 (D): CB 41.140 41.140 42.408 -1.268 RESID 659 (D): H 8.360 8.360 8.600 -0.240 RESID 660 (L): N 121.445 121.445 122.250 -0.805 RESID 660 (L): HA 4.221 4.221 4.325 -0.104 RESID 660 (L): C 177.071 177.071 177.151 -0.080 RESID 660 (L): CA 56.317 56.317 56.889 -0.572 RESID 660 (L): CB 42.498 42.498 41.966 0.532 RESID 660 (L): H 8.388 8.388 8.774 -0.386 RESID 661 (L): N 118.164 118.164 118.647 -0.483 RESID 661 (L): HA 4.321 4.321 4.725 -0.404 RESID 661 (L): C 176.473 176.473 176.460 0.013 RESID 661 (L): CA 54.791 54.791 54.008 0.783 RESID 661 (L): CB 42.060 42.060 41.866 0.194 RESID 661 (L): H 8.114 8.114 8.037 0.077 RESID 662 (A): N 122.289 122.289 123.265 -0.976 RESID 662 (A): HA 4.336 4.336 4.293 0.043 RESID 662 (A): C 177.849 177.849 178.806 -0.957 RESID 662 (A): CA 52.516 52.516 52.710 -0.194 RESID 662 (A): CB 19.213 19.213 17.808 1.405 RESID 662 (A): H 7.936 7.936 7.516 0.420 RESID 663 (L): N 119.570 119.570 126.692 -7.122 RESID 663 (L): HA 4.200 4.200 4.135 0.065 RESID 663 (L): C 177.653 177.653 178.473 -0.820 RESID 663 (L): CA 56.516 56.516 57.973 -1.457 RESID 663 (L): CB 42.032 42.032 41.847 0.185 RESID 663 (L): H 8.210 8.210 8.435 -0.225 RESID 664 (D): N 117.320 117.320 118.031 -0.711 RESID 664 (D): HA 4.505 4.505 4.490 0.015 RESID 664 (D): C 177.568 177.568 177.722 -0.154 RESID 664 (D): CA 55.679 55.679 56.526 -0.847 RESID 664 (D): CB 40.468 40.468 40.730 -0.262 RESID 664 (D): H 8.360 8.360 8.625 -0.265 RESID 665 (K): N 118.403 118.403 118.212 0.191 RESID 665 (K): HA 4.188 4.188 4.430 -0.242 RESID 665 (K): C 177.428 177.428 178.396 -0.968 RESID 665 (K): CA 57.552 57.552 57.626 -0.074 RESID 665 (K): CB 32.253 32.253 32.955 -0.702 RESID 665 (K): H 7.957 7.957 8.227 -0.270 RESID 666 (W): N 119.008 119.008 120.751 -1.743 RESID 666 (W): HA 4.518 4.518 4.383 0.135 RESID 666 (W): C 176.614 176.614 178.316 -1.702 RESID 666 (W): CA 58.613 58.613 60.545 -1.932 RESID 666 (W): CB 29.388 29.388 29.261 0.127 RESID 666 (W): H 8.018 8.018 7.483 0.535 RESID 667 (N): N 115.789 115.789 118.282 -2.493 RESID 667 (N): HA 4.405 4.405 4.553 -0.148 RESID 667 (N): C 177.139 177.139 177.569 -0.430 RESID 667 (N): CA 55.638 55.638 56.673 -1.035 RESID 667 (N): CB 38.559 38.559 38.402 0.157 RESID 667 (N): H 8.177 8.177 8.116 0.061 RESID 668 (S): N 114.122 114.122 114.553 -0.431 RESID 668 (S): HA 4.339 4.339 4.459 -0.120 RESID 668 (S): C 175.509 175.509 176.060 -0.551 RESID 668 (S): CA 60.480 60.480 60.858 -0.378 RESID 668 (S): CB 63.178 63.178 63.411 -0.233 RESID 668 (S): H 8.113 8.113 7.605 0.508 RESID 669 (L): N 121.445 121.445 120.778 0.667 RESID 669 (L): HA 3.979 3.979 3.842 0.137 RESID 669 (L): C 177.357 177.357 177.630 -0.273 RESID 669 (L): CA 57.507 57.507 57.361 0.146 RESID 669 (L): CB 41.986 41.986 42.031 -0.045 RESID 669 (L): H 7.813 7.813 7.989 -0.176 RESID 670 (W): N 115.164 115.164 118.482 -3.318 RESID 670 (W): HA 4.641 4.641 4.440 0.201 RESID 670 (W): C 177.139 177.139 177.465 -0.326 RESID 670 (W): CA 58.242 58.242 58.997 -0.755 RESID 670 (W): CB 29.531 29.531 29.789 -0.258 RESID 670 (W): H 7.554 7.554 7.837 -0.283 RESID 671 (S): N 111.992 111.992 114.450 -2.458 RESID 671 (S): HA 4.396 4.396 4.509 -0.113 RESID 671 (S): C 175.159 175.159 175.539 -0.380 RESID 671 (S): CA 60.034 60.034 61.255 -1.222 RESID 671 (S): CB 63.623 63.623 63.822 -0.199 RESID 671 (S): H 7.988 7.988 7.803 0.185 RESID 672 (W): N 120.173 120.173 118.104 2.069 RESID 672 (W): HA 4.525 4.525 4.899 -0.374 RESID 672 (W): C 176.153 176.153 176.362 -0.209 RESID 672 (W): CA 58.637 58.637 56.504 2.133 RESID 672 (W): CB 29.663 29.663 29.606 0.057 RESID 672 (W): H 7.872 7.872 6.918 0.954 RESID 673 (F): N 117.414 117.414 121.087 -3.673 RESID 673 (F): HA 4.378 4.378 4.505 -0.127 RESID 673 (F): C 174.357 174.357 174.475 -0.118 RESID 673 (F): CA 58.139 58.139 56.698 1.441 RESID 673 (F): CB 39.384 39.384 38.925 0.459 RESID 673 (F): H 7.783 7.783 7.114 0.669 RESID 674 (D): N 120.414 120.414 119.588 0.826 RESID 674 (D): HA 4.632 4.632 4.893 -0.261 RESID 674 (D): C 176.749 176.749 176.243 0.506 RESID 674 (D): CA 53.569 53.569 53.589 -0.020 RESID 674 (D): CB 40.655 40.655 40.808 -0.153 RESID 674 (D): H 7.725 7.725 7.506 0.219 RESID 675 (I): N 120.320 120.320 124.009 -3.689 RESID 675 (I): HA 3.791 3.791 3.903 -0.112 RESID 675 (I): C 176.683 176.683 177.557 -0.874 RESID 675 (I): CA 63.208 63.208 61.184 2.024 RESID 675 (I): CB 38.336 38.336 37.178 1.158 RESID 675 (I): H 8.196 8.196 8.421 -0.225 RESID 676 (T): N 111.977 111.977 114.236 -2.259 RESID 676 (T): HA 3.903 3.903 4.044 -0.141 RESID 676 (T): C 176.347 176.347 176.710 -0.363 RESID 676 (T): CA 65.643 65.643 66.144 -0.501 RESID 676 (T): CB 68.453 68.453 68.228 0.225 RESID 676 (T): H 8.114 8.114 8.410 -0.296 RESID 677 (K): N 119.101 119.101 120.936 -1.835 RESID 677 (K): HA 4.015 4.015 4.154 -0.139 RESID 677 (K): C 177.394 177.394 178.667 -1.273 RESID 677 (K): CA 58.143 58.143 59.287 -1.144 RESID 677 (K): CB 32.125 32.125 32.100 0.025 RESID 677 (K): H 7.512 7.512 7.950 -0.438 RESID 678 (W): N 116.945 116.945 119.959 -3.014 RESID 678 (W): HA 4.685 4.685 4.635 0.050 RESID 678 (W): C 176.964 176.964 178.496 -1.532 RESID 678 (W): CA 58.258 58.258 60.638 -2.380 RESID 678 (W): CB 29.819 29.819 30.144 -0.325 RESID 678 (W): H 7.525 7.525 8.400 -0.875 RESID 679 (L): N 116.664 116.664 119.082 -2.418 RESID 679 (L): HA 4.082 4.082 4.183 -0.101 RESID 679 (L): C 177.458 177.458 179.132 -1.674 RESID 679 (L): CA 56.839 56.839 58.081 -1.242 RESID 679 (L): CB 41.912 41.912 41.407 0.505 RESID 679 (L): H 7.786 7.786 8.518 -0.732 RESID 680 (W): N 116.195 116.195 121.894 -5.699 RESID 680 (W): HA 4.357 4.357 4.322 0.035 RESID 680 (W): C 176.394 176.394 177.415 -1.021 RESID 680 (W): CA 58.948 58.948 61.397 -2.449 RESID 680 (W): CB 29.135 29.135 29.677 -0.542 RESID 680 (W): H 7.547 7.547 8.725 -1.178 RESID 681 (Y): N 115.352 115.352 119.796 -4.444 RESID 681 (Y): HA 4.150 4.150 4.506 -0.356 RESID 681 (Y): C 175.671 175.671 176.699 -1.028 RESID 681 (Y): CA 59.780 59.780 60.104 -0.324 RESID 681 (Y): CB 39.011 39.011 39.001 0.010 RESID 681 (Y): H 7.471 7.471 7.810 -0.339 RESID 682 (I): N 113.570 113.570 115.334 -1.764 RESID 682 (I): HA 4.211 4.211 3.822 0.389 RESID 682 (I): C 174.166 174.166 176.604 -2.438 RESID 682 (I): CA 61.164 61.164 61.905 -0.741 RESID 682 (I): CB 38.869 38.869 38.701 0.168 RESID 682 (I): H 7.471 7.471 7.480 -0.009 N HA C CA CB H RESID 659 (D): -3.032 -0.288 -0.884 0.802 -1.268 -0.240 RESID 660 (L): -0.805 -0.104 -0.080 -0.572 0.532 -0.386 RESID 661 (L): -0.483 -0.404 0.013 0.783 0.194 0.077 RESID 662 (A): -0.976 0.043 -0.957 -0.194 1.405 0.420 RESID 663 (L): -7.122 0.065 -0.820 -1.457 0.185 -0.225 RESID 664 (D): -0.711 0.015 -0.154 -0.847 -0.262 -0.265 RESID 665 (K): 0.191 -0.242 -0.968 -0.074 -0.702 -0.270 RESID 666 (W): -1.743 0.135 -1.702 -1.932 0.127 0.535 RESID 667 (N): -2.493 -0.148 -0.430 -1.035 0.157 0.061 RESID 668 (S): -0.431 -0.120 -0.551 -0.378 -0.233 0.508 RESID 669 (L): 0.667 0.137 -0.273 0.146 -0.045 -0.176 RESID 670 (W): -3.318 0.201 -0.326 -0.755 -0.258 -0.283 RESID 671 (S): -2.458 -0.113 -0.380 -1.222 -0.199 0.185 RESID 672 (W): 2.069 -0.374 -0.209 2.133 0.057 0.954 RESID 673 (F): -3.673 -0.127 -0.118 1.441 0.459 0.669 RESID 674 (D): 0.826 -0.261 0.506 -0.020 -0.153 0.219 RESID 675 (I): -3.689 -0.112 -0.874 2.024 1.158 -0.225 RESID 676 (T): -2.259 -0.141 -0.363 -0.501 0.225 -0.296 RESID 677 (K): -1.835 -0.139 -1.273 -1.144 0.025 -0.438 RESID 678 (W): -3.014 0.050 -1.532 -2.380 -0.325 -0.875 RESID 679 (L): -2.418 -0.101 -1.674 -1.242 0.505 -0.732 RESID 680 (W): -5.699 0.035 -1.021 -2.449 -0.542 -1.178 RESID 681 (Y): -4.444 -0.356 -1.028 -0.324 0.010 -0.339 RESID 682 (I): -1.764 0.389 -2.438 -0.741 0.168 -0.009 DATA CS_STAT_INFO N RMS: 2.887 ppm Count: 24 Average Difference: 2.026 +/- 2.101 ppm DATA CS_STAT_INFO HA RMS: 0.210 ppm Count: 25 Average Difference: 0.090 +/- 0.193 ppm DATA CS_STAT_INFO C RMS: 1.000 ppm Count: 25 Average Difference: 0.646 +/- 0.778 ppm DATA CS_STAT_INFO CA RMS: 1.241 ppm Count: 25 Average Difference: 0.360 +/- 1.213 ppm DATA CS_STAT_INFO CB RMS: 0.576 ppm Count: 25 Average Difference: -0.004 +/- 0.587 ppm DATA CS_STAT_INFO HN RMS: 0.492 ppm Count: 24 Average Difference: 0.096 +/- 0.493 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 658 (K): HA 4.292 4.292 4.099 0.193 RESID 658 (K): C 175.668 175.668 174.483 1.185 RESID 658 (K): CA 56.747 56.747 56.561 0.186 RESID 658 (K): CB 32.868 32.868 32.198 0.670 RESID 659 (D): N 120.320 120.320 120.117 0.203 RESID 659 (D): HA 4.583 4.583 4.814 -0.231 RESID 659 (D): C 176.214 176.214 177.273 -1.059 RESID 659 (D): CA 54.342 54.342 53.590 0.752 RESID 659 (D): CB 41.140 41.140 41.946 -0.806 RESID 659 (D): H 8.360 8.360 8.348 0.012 RESID 660 (L): N 121.445 121.445 124.067 -2.622 RESID 660 (L): HA 4.221 4.221 4.272 -0.051 RESID 660 (L): C 177.071 177.071 178.081 -1.010 RESID 660 (L): CA 56.317 56.317 56.512 -0.195 RESID 660 (L): CB 42.498 42.498 42.340 0.158 RESID 660 (L): H 8.388 8.388 9.013 -0.625 RESID 661 (L): N 118.164 118.164 118.772 -0.608 RESID 661 (L): HA 4.321 4.321 4.624 -0.303 RESID 661 (L): C 176.473 176.473 176.256 0.217 RESID 661 (L): CA 54.791 54.791 53.993 0.798 RESID 661 (L): CB 42.060 42.060 42.031 0.029 RESID 661 (L): H 8.114 8.114 8.043 0.071 RESID 662 (A): N 122.289 122.289 123.230 -0.941 RESID 662 (A): HA 4.336 4.336 4.295 0.041 RESID 662 (A): C 177.849 177.849 178.814 -0.965 RESID 662 (A): CA 52.516 52.516 52.716 -0.200 RESID 662 (A): CB 19.213 19.213 17.877 1.336 RESID 662 (A): H 7.936 7.936 7.504 0.432 RESID 663 (L): N 119.570 119.570 126.586 -7.016 RESID 663 (L): HA 4.200 4.200 4.129 0.071 RESID 663 (L): C 177.653 177.653 178.620 -0.967 RESID 663 (L): CA 56.516 56.516 58.284 -1.768 RESID 663 (L): CB 42.032 42.032 41.952 0.080 RESID 663 (L): H 8.210 8.210 8.386 -0.176 RESID 664 (D): N 117.320 117.320 118.251 -0.931 RESID 664 (D): HA 4.505 4.505 4.516 -0.011 RESID 664 (D): C 177.568 177.568 177.729 -0.161 RESID 664 (D): CA 55.679 55.679 56.743 -1.064 RESID 664 (D): CB 40.468 40.468 40.641 -0.173 RESID 664 (D): H 8.360 8.360 8.561 -0.201 RESID 665 (K): N 118.403 118.403 116.824 1.579 RESID 665 (K): HA 4.188 4.188 4.468 -0.280 RESID 665 (K): C 177.428 177.428 178.675 -1.247 RESID 665 (K): CA 57.552 57.552 56.453 1.099 RESID 665 (K): CB 32.253 32.253 33.019 -0.766 RESID 665 (K): H 7.957 7.957 8.388 -0.431 RESID 666 (W): N 119.008 119.008 121.668 -2.660 RESID 666 (W): HA 4.518 4.518 4.429 0.089 RESID 666 (W): C 176.614 176.614 177.797 -1.183 RESID 666 (W): CA 58.613 58.613 60.380 -1.767 RESID 666 (W): CB 29.388 29.388 29.288 0.100 RESID 666 (W): H 8.018 8.018 7.446 0.572 RESID 667 (N): N 115.789 115.789 117.948 -2.159 RESID 667 (N): HA 4.405 4.405 4.552 -0.147 RESID 667 (N): C 177.139 177.139 177.458 -0.319 RESID 667 (N): CA 55.638 55.638 56.430 -0.792 RESID 667 (N): CB 38.559 38.559 38.282 0.277 RESID 667 (N): H 8.177 8.177 8.090 0.087 RESID 668 (S): N 114.122 114.122 114.887 -0.765 RESID 668 (S): HA 4.339 4.339 4.458 -0.119 RESID 668 (S): C 175.509 175.509 176.211 -0.702 RESID 668 (S): CA 60.480 60.480 60.848 -0.368 RESID 668 (S): CB 63.178 63.178 63.435 -0.257 RESID 668 (S): H 8.113 8.113 7.593 0.520 RESID 669 (L): N 121.445 121.445 120.740 0.705 RESID 669 (L): HA 3.979 3.979 3.853 0.126 RESID 669 (L): C 177.357 177.357 177.643 -0.286 RESID 669 (L): CA 57.507 57.507 57.426 0.081 RESID 669 (L): CB 41.986 41.986 42.006 -0.020 RESID 669 (L): H 7.813 7.813 7.878 -0.065 RESID 670 (W): N 115.164 115.164 118.254 -3.090 RESID 670 (W): HA 4.641 4.641 4.445 0.196 RESID 670 (W): C 177.139 177.139 177.627 -0.488 RESID 670 (W): CA 58.242 58.242 59.040 -0.798 RESID 670 (W): CB 29.531 29.531 29.744 -0.213 RESID 670 (W): H 7.554 7.554 7.868 -0.314 RESID 671 (S): N 111.992 111.992 114.968 -2.976 RESID 671 (S): HA 4.396 4.396 4.506 -0.110 RESID 671 (S): C 175.159 175.159 175.567 -0.408 RESID 671 (S): CA 60.034 60.034 61.034 -1.000 RESID 671 (S): CB 63.623 63.623 63.727 -0.104 RESID 671 (S): H 7.988 7.988 7.787 0.201 RESID 672 (W): N 120.173 120.173 117.947 2.226 RESID 672 (W): HA 4.525 4.525 4.898 -0.373 RESID 672 (W): C 176.153 176.153 176.320 -0.167 RESID 672 (W): CA 58.637 58.637 56.582 2.055 RESID 672 (W): CB 29.663 29.663 29.574 0.089 RESID 672 (W): H 7.872 7.872 6.889 0.983 RESID 673 (F): N 117.414 117.414 121.099 -3.685 RESID 673 (F): HA 4.378 4.378 4.495 -0.117 RESID 673 (F): C 174.357 174.357 174.477 -0.120 RESID 673 (F): CA 58.139 58.139 56.691 1.448 RESID 673 (F): CB 39.384 39.384 38.918 0.466 RESID 673 (F): H 7.783 7.783 7.099 0.684 RESID 674 (D): N 120.414 120.414 119.597 0.817 RESID 674 (D): HA 4.632 4.632 4.839 -0.207 RESID 674 (D): C 176.749 176.749 176.238 0.511 RESID 674 (D): CA 53.569 53.569 53.622 -0.053 RESID 674 (D): CB 40.655 40.655 40.909 -0.254 RESID 674 (D): H 7.725 7.725 7.478 0.247 RESID 675 (I): N 120.320 120.320 123.655 -3.335 RESID 675 (I): HA 3.791 3.791 3.898 -0.107 RESID 675 (I): C 176.683 176.683 177.549 -0.866 RESID 675 (I): CA 63.208 63.208 60.929 2.279 RESID 675 (I): CB 38.336 38.336 37.211 1.125 RESID 675 (I): H 8.196 8.196 8.311 -0.115 RESID 676 (T): N 111.977 111.977 113.926 -1.949 RESID 676 (T): HA 3.903 3.903 4.036 -0.133 RESID 676 (T): C 176.347 176.347 176.496 -0.149 RESID 676 (T): CA 65.643 65.643 66.493 -0.850 RESID 676 (T): CB 68.453 68.453 68.319 0.134 RESID 676 (T): H 8.114 8.114 8.349 -0.235 RESID 677 (K): N 119.101 119.101 120.747 -1.646 RESID 677 (K): HA 4.015 4.015 4.139 -0.124 RESID 677 (K): C 177.394 177.394 178.346 -0.952 RESID 677 (K): CA 58.143 58.143 59.190 -1.046 RESID 677 (K): CB 32.125 32.125 32.215 -0.090 RESID 677 (K): H 7.512 7.512 7.970 -0.458 RESID 678 (W): N 116.945 116.945 119.578 -2.633 RESID 678 (W): HA 4.685 4.685 4.529 0.156 RESID 678 (W): C 176.964 176.964 178.927 -1.963 RESID 678 (W): CA 58.258 58.258 60.344 -2.086 RESID 678 (W): CB 29.819 29.819 30.126 -0.307 RESID 678 (W): H 7.525 7.525 8.400 -0.875 RESID 679 (L): N 116.664 116.664 119.862 -3.198 RESID 679 (L): HA 4.082 4.082 4.187 -0.105 RESID 679 (L): C 177.458 177.458 178.957 -1.499 RESID 679 (L): CA 56.839 56.839 57.787 -0.948 RESID 679 (L): CB 41.912 41.912 41.300 0.612 RESID 679 (L): H 7.786 7.786 8.489 -0.703 RESID 680 (W): N 116.195 116.195 120.849 -4.654 RESID 680 (W): HA 4.357 4.357 4.550 -0.193 RESID 680 (W): C 176.394 176.394 178.250 -1.856 RESID 680 (W): CA 58.948 58.948 60.746 -1.798 RESID 680 (W): CB 29.135 29.135 29.655 -0.520 RESID 680 (W): H 7.547 7.547 8.822 -1.275 RESID 681 (Y): N 115.352 115.352 118.155 -2.803 RESID 681 (Y): HA 4.150 4.150 4.452 -0.302 RESID 681 (Y): C 175.671 175.671 176.765 -1.094 RESID 681 (Y): CA 59.780 59.780 61.017 -1.238 RESID 681 (Y): CB 39.011 39.011 38.843 0.168 RESID 681 (Y): H 7.471 7.471 7.970 -0.498 RESID 682 (I): N 113.570 113.570 116.364 -2.794 RESID 682 (I): HA 4.211 4.211 4.274 -0.063 RESID 682 (I): C 174.166 174.166 176.838 -2.672 RESID 682 (I): CA 61.164 61.164 61.419 -0.255 RESID 682 (I): CB 38.869 38.869 38.284 0.585 RESID 682 (I): H 7.471 7.471 7.555 -0.084 N HA C CA CB H RESID 659 (D): 0.203 -0.231 -1.059 0.752 -0.806 0.012 RESID 660 (L): -2.622 -0.051 -1.010 -0.195 0.158 -0.625 RESID 661 (L): -0.608 -0.303 0.217 0.798 0.029 0.071 RESID 662 (A): -0.941 0.041 -0.965 -0.200 1.336 0.432 RESID 663 (L): -7.016 0.071 -0.967 -1.768 0.080 -0.176 RESID 664 (D): -0.931 -0.011 -0.161 -1.064 -0.173 -0.201 RESID 665 (K): 1.579 -0.280 -1.247 1.099 -0.766 -0.431 RESID 666 (W): -2.660 0.089 -1.183 -1.767 0.100 0.572 RESID 667 (N): -2.159 -0.147 -0.319 -0.792 0.277 0.087 RESID 668 (S): -0.765 -0.119 -0.702 -0.368 -0.257 0.520 RESID 669 (L): 0.705 0.126 -0.286 0.081 -0.020 -0.065 RESID 670 (W): -3.090 0.196 -0.488 -0.798 -0.213 -0.314 RESID 671 (S): -2.976 -0.110 -0.408 -1.000 -0.104 0.201 RESID 672 (W): 2.226 -0.373 -0.167 2.055 0.089 0.983 RESID 673 (F): -3.685 -0.117 -0.120 1.448 0.466 0.684 RESID 674 (D): 0.817 -0.207 0.511 -0.053 -0.254 0.247 RESID 675 (I): -3.335 -0.107 -0.866 2.279 1.125 -0.115 RESID 676 (T): -1.949 -0.133 -0.149 -0.850 0.134 -0.235 RESID 677 (K): -1.646 -0.124 -0.952 -1.046 -0.090 -0.458 RESID 678 (W): -2.633 0.156 -1.963 -2.086 -0.307 -0.875 RESID 679 (L): -3.198 -0.105 -1.499 -0.948 0.612 -0.703 RESID 680 (W): -4.654 -0.193 -1.856 -1.798 -0.520 -1.275 RESID 681 (Y): -2.803 -0.302 -1.094 -1.238 0.168 -0.498 RESID 682 (I): -2.794 -0.063 -2.672 -0.255 0.585 -0.084 DATA CS_STAT_INFO N RMS: 2.764 ppm Count: 24 Average Difference: 1.872 +/- 2.076 ppm DATA CS_STAT_INFO HA RMS: 0.177 ppm Count: 25 Average Difference: 0.084 +/- 0.160 ppm DATA CS_STAT_INFO C RMS: 1.084 ppm Count: 25 Average Difference: 0.729 +/- 0.819 ppm DATA CS_STAT_INFO CA RMS: 1.195 ppm Count: 25 Average Difference: 0.301 +/- 1.181 ppm DATA CS_STAT_INFO CB RMS: 0.507 ppm Count: 25 Average Difference: -0.093 +/- 0.509 ppm DATA CS_STAT_INFO HN RMS: 0.521 ppm Count: 24 Average Difference: 0.094 +/- 0.523 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 658 (K): HA 4.292 4.292 4.457 -0.165 RESID 658 (K): C 175.668 175.668 175.163 0.505 RESID 658 (K): CA 56.747 56.747 55.810 0.937 RESID 658 (K): CB 32.868 32.868 32.457 0.411 RESID 659 (D): N 120.320 120.320 119.857 0.463 RESID 659 (D): HA 4.583 4.583 4.669 -0.086 RESID 659 (D): C 176.214 176.214 177.982 -1.768 RESID 659 (D): CA 54.342 54.342 53.463 0.879 RESID 659 (D): CB 41.140 41.140 42.161 -1.021 RESID 659 (D): H 8.360 8.360 7.722 0.638 RESID 660 (L): N 121.445 121.445 123.952 -2.507 RESID 660 (L): HA 4.221 4.221 4.176 0.045 RESID 660 (L): C 177.071 177.071 177.718 -0.647 RESID 660 (L): CA 56.317 56.317 57.263 -0.946 RESID 660 (L): CB 42.498 42.498 42.325 0.173 RESID 660 (L): H 8.388 8.388 8.667 -0.279 RESID 661 (L): N 118.164 118.164 118.022 0.142 RESID 661 (L): HA 4.321 4.321 4.588 -0.267 RESID 661 (L): C 176.473 176.473 176.238 0.235 RESID 661 (L): CA 54.791 54.791 53.949 0.842 RESID 661 (L): CB 42.060 42.060 42.033 0.027 RESID 661 (L): H 8.114 8.114 8.119 -0.005 RESID 662 (A): N 122.289 122.289 123.473 -1.184 RESID 662 (A): HA 4.336 4.336 4.243 0.093 RESID 662 (A): C 177.849 177.849 178.300 -0.451 RESID 662 (A): CA 52.516 52.516 52.516 -0.000 RESID 662 (A): CB 19.213 19.213 17.638 1.575 RESID 662 (A): H 7.936 7.936 8.003 -0.067 RESID 663 (L): N 119.570 119.570 126.570 -7.000 RESID 663 (L): HA 4.200 4.200 4.062 0.138 RESID 663 (L): C 177.653 177.653 178.282 -0.629 RESID 663 (L): CA 56.516 56.516 57.676 -1.160 RESID 663 (L): CB 42.032 42.032 41.814 0.218 RESID 663 (L): H 8.210 8.210 8.389 -0.179 RESID 664 (D): N 117.320 117.320 118.620 -1.300 RESID 664 (D): HA 4.505 4.505 4.475 0.030 RESID 664 (D): C 177.568 177.568 177.846 -0.278 RESID 664 (D): CA 55.679 55.679 56.772 -1.093 RESID 664 (D): CB 40.468 40.468 40.500 -0.032 RESID 664 (D): H 8.360 8.360 8.525 -0.165 RESID 665 (K): N 118.403 118.403 117.477 0.926 RESID 665 (K): HA 4.188 4.188 4.450 -0.262 RESID 665 (K): C 177.428 177.428 178.679 -1.251 RESID 665 (K): CA 57.552 57.552 56.711 0.841 RESID 665 (K): CB 32.253 32.253 33.085 -0.832 RESID 665 (K): H 7.957 7.957 8.332 -0.375 RESID 666 (W): N 119.008 119.008 121.459 -2.451 RESID 666 (W): HA 4.518 4.518 4.515 0.003 RESID 666 (W): C 176.614 176.614 177.819 -1.205 RESID 666 (W): CA 58.613 58.613 60.499 -1.886 RESID 666 (W): CB 29.388 29.388 29.349 0.038 RESID 666 (W): H 8.018 8.018 7.410 0.608 RESID 667 (N): N 115.789 115.789 117.976 -2.187 RESID 667 (N): HA 4.405 4.405 4.550 -0.145 RESID 667 (N): C 177.139 177.139 177.663 -0.524 RESID 667 (N): CA 55.638 55.638 56.840 -1.202 RESID 667 (N): CB 38.559 38.559 38.524 0.035 RESID 667 (N): H 8.177 8.177 8.167 0.010 RESID 668 (S): N 114.122 114.122 115.001 -0.879 RESID 668 (S): HA 4.339 4.339 4.386 -0.047 RESID 668 (S): C 175.509 175.509 176.000 -0.491 RESID 668 (S): CA 60.480 60.480 61.185 -0.705 RESID 668 (S): CB 63.178 63.178 63.355 -0.177 RESID 668 (S): H 8.113 8.113 7.737 0.376 RESID 669 (L): N 121.445 121.445 120.771 0.674 RESID 669 (L): HA 3.979 3.979 4.021 -0.042 RESID 669 (L): C 177.357 177.357 177.759 -0.402 RESID 669 (L): CA 57.507 57.507 56.879 0.628 RESID 669 (L): CB 41.986 41.986 42.401 -0.416 RESID 669 (L): H 7.813 7.813 7.775 0.038 RESID 670 (W): N 115.164 115.164 119.931 -4.767 RESID 670 (W): HA 4.641 4.641 4.399 0.242 RESID 670 (W): C 177.139 177.139 176.463 0.676 RESID 670 (W): CA 58.242 58.242 59.057 -0.815 RESID 670 (W): CB 29.531 29.531 29.732 -0.201 RESID 670 (W): H 7.554 7.554 8.739 -1.185 RESID 671 (S): N 111.992 111.992 115.621 -3.629 RESID 671 (S): HA 4.396 4.396 3.973 0.423 RESID 671 (S): C 175.159 175.159 175.473 -0.314 RESID 671 (S): CA 60.034 60.034 60.139 -0.104 RESID 671 (S): CB 63.623 63.623 63.525 0.098 RESID 671 (S): H 7.988 7.988 7.542 0.446 RESID 672 (W): N 120.173 120.173 118.633 1.540 RESID 672 (W): HA 4.525 4.525 4.808 -0.283 RESID 672 (W): C 176.153 176.153 176.346 -0.193 RESID 672 (W): CA 58.637 58.637 55.967 2.671 RESID 672 (W): CB 29.663 29.663 29.840 -0.177 RESID 672 (W): H 7.872 7.872 6.835 1.037 RESID 673 (F): N 117.414 117.414 121.227 -3.813 RESID 673 (F): HA 4.378 4.378 4.515 -0.137 RESID 673 (F): C 174.357 174.357 174.524 -0.167 RESID 673 (F): CA 58.139 58.139 57.220 0.919 RESID 673 (F): CB 39.384 39.384 38.905 0.479 RESID 673 (F): H 7.783 7.783 7.093 0.690 RESID 674 (D): N 120.414 120.414 121.152 -0.738 RESID 674 (D): HA 4.632 4.632 4.626 0.006 RESID 674 (D): C 176.749 176.749 176.632 0.117 RESID 674 (D): CA 53.569 53.569 53.394 0.175 RESID 674 (D): CB 40.655 40.655 40.100 0.555 RESID 674 (D): H 7.725 7.725 7.388 0.337 RESID 675 (I): N 120.320 120.320 126.574 -6.254 RESID 675 (I): HA 3.791 3.791 3.892 -0.101 RESID 675 (I): C 176.683 176.683 177.246 -0.563 RESID 675 (I): CA 63.208 63.208 61.219 1.989 RESID 675 (I): CB 38.336 38.336 38.041 0.295 RESID 675 (I): H 8.196 8.196 8.026 0.170 RESID 676 (T): N 111.977 111.977 115.917 -3.940 RESID 676 (T): HA 3.903 3.903 4.042 -0.139 RESID 676 (T): C 176.347 176.347 176.447 -0.100 RESID 676 (T): CA 65.643 65.643 66.975 -1.331 RESID 676 (T): CB 68.453 68.453 68.870 -0.417 RESID 676 (T): H 8.114 8.114 8.407 -0.293 RESID 677 (K): N 119.101 119.101 120.225 -1.124 RESID 677 (K): HA 4.015 4.015 4.144 -0.129 RESID 677 (K): C 177.394 177.394 179.000 -1.606 RESID 677 (K): CA 58.143 58.143 59.386 -1.243 RESID 677 (K): CB 32.125 32.125 32.320 -0.195 RESID 677 (K): H 7.512 7.512 8.014 -0.502 RESID 678 (W): N 116.945 116.945 119.928 -2.983 RESID 678 (W): HA 4.685 4.685 4.652 0.033 RESID 678 (W): C 176.964 176.964 178.440 -1.476 RESID 678 (W): CA 58.258 58.258 60.739 -2.481 RESID 678 (W): CB 29.819 29.819 30.297 -0.478 RESID 678 (W): H 7.525 7.525 8.289 -0.764 RESID 679 (L): N 116.664 116.664 118.828 -2.164 RESID 679 (L): HA 4.082 4.082 4.278 -0.196 RESID 679 (L): C 177.458 177.458 179.053 -1.595 RESID 679 (L): CA 56.839 56.839 57.549 -0.710 RESID 679 (L): CB 41.912 41.912 41.849 0.063 RESID 679 (L): H 7.786 7.786 8.375 -0.589 RESID 680 (W): N 116.195 116.195 121.687 -5.492 RESID 680 (W): HA 4.357 4.357 4.284 0.073 RESID 680 (W): C 176.394 176.394 177.713 -1.319 RESID 680 (W): CA 58.948 58.948 61.393 -2.445 RESID 680 (W): CB 29.135 29.135 29.775 -0.640 RESID 680 (W): H 7.547 7.547 9.102 -1.555 RESID 681 (Y): N 115.352 115.352 117.504 -2.152 RESID 681 (Y): HA 4.150 4.150 4.412 -0.262 RESID 681 (Y): C 175.671 175.671 176.814 -1.143 RESID 681 (Y): CA 59.780 59.780 61.071 -1.291 RESID 681 (Y): CB 39.011 39.011 38.748 0.263 RESID 681 (Y): H 7.471 7.471 7.954 -0.483 RESID 682 (I): N 113.570 113.570 116.907 -3.337 RESID 682 (I): HA 4.211 4.211 4.222 -0.011 RESID 682 (I): C 174.166 174.166 176.782 -2.616 RESID 682 (I): CA 61.164 61.164 61.823 -0.659 RESID 682 (I): CB 38.869 38.869 37.829 1.040 RESID 682 (I): H 7.471 7.471 7.621 -0.150 N HA C CA CB H RESID 659 (D): 0.463 -0.086 -1.768 0.879 -1.021 0.638 RESID 660 (L): -2.507 0.045 -0.647 -0.946 0.173 -0.279 RESID 661 (L): 0.142 -0.267 0.235 0.842 0.027 -0.005 RESID 662 (A): -1.184 0.093 -0.451 -0.000 1.575 -0.067 RESID 663 (L): -7.000 0.138 -0.629 -1.160 0.218 -0.179 RESID 664 (D): -1.300 0.030 -0.278 -1.093 -0.032 -0.165 RESID 665 (K): 0.926 -0.262 -1.251 0.841 -0.832 -0.375 RESID 666 (W): -2.451 0.003 -1.205 -1.886 0.038 0.608 RESID 667 (N): -2.187 -0.145 -0.524 -1.202 0.035 0.010 RESID 668 (S): -0.879 -0.047 -0.491 -0.705 -0.177 0.376 RESID 669 (L): 0.674 -0.042 -0.402 0.628 -0.416 0.038 RESID 670 (W): -4.767 0.242 0.676 -0.815 -0.201 -1.185 RESID 671 (S): -3.629 0.423 -0.314 -0.104 0.098 0.446 RESID 672 (W): 1.540 -0.283 -0.193 2.671 -0.177 1.037 RESID 673 (F): -3.813 -0.137 -0.167 0.919 0.479 0.690 RESID 674 (D): -0.738 0.006 0.117 0.175 0.555 0.337 RESID 675 (I): -6.254 -0.101 -0.563 1.989 0.295 0.170 RESID 676 (T): -3.940 -0.139 -0.100 -1.331 -0.417 -0.293 RESID 677 (K): -1.124 -0.129 -1.606 -1.243 -0.195 -0.502 RESID 678 (W): -2.983 0.033 -1.476 -2.481 -0.478 -0.764 RESID 679 (L): -2.164 -0.196 -1.595 -0.710 0.063 -0.589 RESID 680 (W): -5.492 0.073 -1.319 -2.445 -0.640 -1.555 RESID 681 (Y): -2.152 -0.262 -1.143 -1.291 0.263 -0.483 RESID 682 (I): -3.337 -0.011 -2.616 -0.659 1.040 -0.150 DATA CS_STAT_INFO N RMS: 3.164 ppm Count: 24 Average Difference: 2.257 +/- 2.265 ppm DATA CS_STAT_INFO HA RMS: 0.170 ppm Count: 25 Average Difference: 0.047 +/- 0.167 ppm DATA CS_STAT_INFO C RMS: 1.027 ppm Count: 25 Average Difference: 0.688 +/- 0.778 ppm DATA CS_STAT_INFO CA RMS: 1.313 ppm Count: 25 Average Difference: 0.328 +/- 1.298 ppm DATA CS_STAT_INFO CB RMS: 0.543 ppm Count: 25 Average Difference: -0.027 +/- 0.554 ppm DATA CS_STAT_INFO HN RMS: 0.593 ppm Count: 24 Average Difference: 0.093 +/- 0.598 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 658 (K): HA 4.292 4.292 4.006 0.286 RESID 658 (K): C 175.668 175.668 174.837 0.831 RESID 658 (K): CA 56.747 56.747 56.686 0.061 RESID 658 (K): CB 32.868 32.868 31.744 1.124 RESID 659 (D): N 120.320 120.320 118.070 2.250 RESID 659 (D): HA 4.583 4.583 4.680 -0.097 RESID 659 (D): C 176.214 176.214 177.957 -1.743 RESID 659 (D): CA 54.342 54.342 53.208 1.134 RESID 659 (D): CB 41.140 41.140 42.094 -0.954 RESID 659 (D): H 8.360 8.360 8.025 0.334 RESID 660 (L): N 121.445 121.445 123.944 -2.499 RESID 660 (L): HA 4.221 4.221 4.077 0.144 RESID 660 (L): C 177.071 177.071 177.974 -0.903 RESID 660 (L): CA 56.317 56.317 57.000 -0.683 RESID 660 (L): CB 42.498 42.498 42.294 0.204 RESID 660 (L): H 8.388 8.388 8.855 -0.467 RESID 661 (L): N 118.164 118.164 117.615 0.549 RESID 661 (L): HA 4.321 4.321 4.697 -0.376 RESID 661 (L): C 176.473 176.473 176.184 0.289 RESID 661 (L): CA 54.791 54.791 53.911 0.880 RESID 661 (L): CB 42.060 42.060 42.489 -0.428 RESID 661 (L): H 8.114 8.114 8.088 0.026 RESID 662 (A): N 122.289 122.289 123.355 -1.066 RESID 662 (A): HA 4.336 4.336 4.272 0.064 RESID 662 (A): C 177.849 177.849 178.422 -0.573 RESID 662 (A): CA 52.516 52.516 52.455 0.061 RESID 662 (A): CB 19.213 19.213 17.651 1.562 RESID 662 (A): H 7.936 7.936 7.833 0.103 RESID 663 (L): N 119.570 119.570 126.071 -6.501 RESID 663 (L): HA 4.200 4.200 4.127 0.073 RESID 663 (L): C 177.653 177.653 178.203 -0.550 RESID 663 (L): CA 56.516 56.516 57.665 -1.149 RESID 663 (L): CB 42.032 42.032 41.862 0.170 RESID 663 (L): H 8.210 8.210 8.199 0.011 RESID 664 (D): N 117.320 117.320 117.860 -0.540 RESID 664 (D): HA 4.505 4.505 4.503 0.002 RESID 664 (D): C 177.568 177.568 177.267 0.301 RESID 664 (D): CA 55.679 55.679 56.700 -1.022 RESID 664 (D): CB 40.468 40.468 40.581 -0.113 RESID 664 (D): H 8.360 8.360 8.377 -0.017 RESID 665 (K): N 118.403 118.403 119.272 -0.869 RESID 665 (K): HA 4.188 4.188 4.412 -0.224 RESID 665 (K): C 177.428 177.428 178.323 -0.895 RESID 665 (K): CA 57.552 57.552 56.890 0.662 RESID 665 (K): CB 32.253 32.253 32.733 -0.480 RESID 665 (K): H 7.957 7.957 8.330 -0.373 RESID 666 (W): N 119.008 119.008 121.859 -2.851 RESID 666 (W): HA 4.518 4.518 4.354 0.164 RESID 666 (W): C 176.614 176.614 177.555 -0.941 RESID 666 (W): CA 58.613 58.613 61.005 -2.393 RESID 666 (W): CB 29.388 29.388 29.309 0.079 RESID 666 (W): H 8.018 8.018 7.885 0.133 RESID 667 (N): N 115.789 115.789 118.177 -2.388 RESID 667 (N): HA 4.405 4.405 4.587 -0.182 RESID 667 (N): C 177.139 177.139 177.301 -0.162 RESID 667 (N): CA 55.638 55.638 56.672 -1.034 RESID 667 (N): CB 38.559 38.559 38.446 0.113 RESID 667 (N): H 8.177 8.177 8.168 0.009 RESID 668 (S): N 114.122 114.122 115.064 -0.942 RESID 668 (S): HA 4.339 4.339 4.432 -0.093 RESID 668 (S): C 175.509 175.509 175.893 -0.384 RESID 668 (S): CA 60.480 60.480 61.251 -0.771 RESID 668 (S): CB 63.178 63.178 63.487 -0.309 RESID 668 (S): H 8.113 8.113 7.647 0.466 RESID 669 (L): N 121.445 121.445 120.760 0.685 RESID 669 (L): HA 3.979 3.979 3.785 0.194 RESID 669 (L): C 177.357 177.357 177.470 -0.113 RESID 669 (L): CA 57.507 57.507 57.100 0.407 RESID 669 (L): CB 41.986 41.986 42.053 -0.067 RESID 669 (L): H 7.813 7.813 7.916 -0.103 RESID 670 (W): N 115.164 115.164 118.181 -3.017 RESID 670 (W): HA 4.641 4.641 4.444 0.197 RESID 670 (W): C 177.139 177.139 177.403 -0.264 RESID 670 (W): CA 58.242 58.242 59.011 -0.769 RESID 670 (W): CB 29.531 29.531 29.698 -0.167 RESID 670 (W): H 7.554 7.554 7.878 -0.324 RESID 671 (S): N 111.992 111.992 114.376 -2.384 RESID 671 (S): HA 4.396 4.396 4.507 -0.111 RESID 671 (S): C 175.159 175.159 175.477 -0.318 RESID 671 (S): CA 60.034 60.034 61.111 -1.077 RESID 671 (S): CB 63.623 63.623 63.847 -0.224 RESID 671 (S): H 7.988 7.988 7.791 0.197 RESID 672 (W): N 120.173 120.173 117.635 2.538 RESID 672 (W): HA 4.525 4.525 4.924 -0.399 RESID 672 (W): C 176.153 176.153 176.467 -0.314 RESID 672 (W): CA 58.637 58.637 56.478 2.159 RESID 672 (W): CB 29.663 29.663 29.616 0.047 RESID 672 (W): H 7.872 7.872 6.979 0.893 RESID 673 (F): N 117.414 117.414 122.695 -5.281 RESID 673 (F): HA 4.378 4.378 4.521 -0.143 RESID 673 (F): C 174.357 174.357 174.101 0.256 RESID 673 (F): CA 58.139 58.139 56.092 2.047 RESID 673 (F): CB 39.384 39.384 38.157 1.227 RESID 673 (F): H 7.783 7.783 7.173 0.610 RESID 674 (D): N 120.414 120.414 119.597 0.817 RESID 674 (D): HA 4.632 4.632 4.808 -0.176 RESID 674 (D): C 176.749 176.749 176.227 0.522 RESID 674 (D): CA 53.569 53.569 53.550 0.020 RESID 674 (D): CB 40.655 40.655 40.827 -0.172 RESID 674 (D): H 7.725 7.725 7.484 0.241 RESID 675 (I): N 120.320 120.320 123.478 -3.158 RESID 675 (I): HA 3.791 3.791 3.911 -0.120 RESID 675 (I): C 176.683 176.683 177.722 -1.039 RESID 675 (I): CA 63.208 63.208 60.431 2.777 RESID 675 (I): CB 38.336 38.336 37.285 1.051 RESID 675 (I): H 8.196 8.196 8.338 -0.142 RESID 676 (T): N 111.977 111.977 115.971 -3.994 RESID 676 (T): HA 3.903 3.903 4.054 -0.151 RESID 676 (T): C 176.347 176.347 176.271 0.076 RESID 676 (T): CA 65.643 65.643 66.435 -0.792 RESID 676 (T): CB 68.453 68.453 68.826 -0.373 RESID 676 (T): H 8.114 8.114 8.370 -0.256 RESID 677 (K): N 119.101 119.101 119.987 -0.886 RESID 677 (K): HA 4.015 4.015 4.178 -0.163 RESID 677 (K): C 177.394 177.394 178.747 -1.353 RESID 677 (K): CA 58.143 58.143 59.312 -1.169 RESID 677 (K): CB 32.125 32.125 32.295 -0.170 RESID 677 (K): H 7.512 7.512 8.152 -0.640 RESID 678 (W): N 116.945 116.945 119.591 -2.646 RESID 678 (W): HA 4.685 4.685 4.568 0.117 RESID 678 (W): C 176.964 176.964 178.958 -1.994 RESID 678 (W): CA 58.258 58.258 60.380 -2.122 RESID 678 (W): CB 29.819 29.819 30.132 -0.313 RESID 678 (W): H 7.525 7.525 8.393 -0.868 RESID 679 (L): N 116.664 116.664 119.914 -3.250 RESID 679 (L): HA 4.082 4.082 4.188 -0.106 RESID 679 (L): C 177.458 177.458 178.934 -1.476 RESID 679 (L): CA 56.839 56.839 57.796 -0.957 RESID 679 (L): CB 41.912 41.912 41.295 0.617 RESID 679 (L): H 7.786 7.786 8.562 -0.776 RESID 680 (W): N 116.195 116.195 120.970 -4.775 RESID 680 (W): HA 4.357 4.357 4.522 -0.165 RESID 680 (W): C 176.394 176.394 178.232 -1.838 RESID 680 (W): CA 58.948 58.948 60.808 -1.860 RESID 680 (W): CB 29.135 29.135 29.631 -0.496 RESID 680 (W): H 7.547 7.547 8.895 -1.348 RESID 681 (Y): N 115.352 115.352 118.266 -2.914 RESID 681 (Y): HA 4.150 4.150 4.429 -0.279 RESID 681 (Y): C 175.671 175.671 176.776 -1.105 RESID 681 (Y): CA 59.780 59.780 61.065 -1.285 RESID 681 (Y): CB 39.011 39.011 38.920 0.091 RESID 681 (Y): H 7.471 7.471 7.963 -0.492 RESID 682 (I): N 113.570 113.570 116.636 -3.066 RESID 682 (I): HA 4.211 4.211 4.266 -0.055 RESID 682 (I): C 174.166 174.166 176.684 -2.518 RESID 682 (I): CA 61.164 61.164 61.483 -0.319 RESID 682 (I): CB 38.869 38.869 38.276 0.593 RESID 682 (I): H 7.471 7.471 7.635 -0.164 N HA C CA CB H RESID 659 (D): 2.250 -0.097 -1.743 1.134 -0.954 0.334 RESID 660 (L): -2.499 0.144 -0.903 -0.683 0.204 -0.467 RESID 661 (L): 0.549 -0.376 0.289 0.880 -0.428 0.026 RESID 662 (A): -1.066 0.064 -0.573 0.061 1.562 0.103 RESID 663 (L): -6.501 0.073 -0.550 -1.149 0.170 0.011 RESID 664 (D): -0.540 0.002 0.301 -1.022 -0.113 -0.017 RESID 665 (K): -0.869 -0.224 -0.895 0.662 -0.480 -0.373 RESID 666 (W): -2.851 0.164 -0.941 -2.393 0.079 0.133 RESID 667 (N): -2.388 -0.182 -0.162 -1.034 0.113 0.009 RESID 668 (S): -0.942 -0.093 -0.384 -0.771 -0.309 0.466 RESID 669 (L): 0.685 0.194 -0.113 0.407 -0.067 -0.103 RESID 670 (W): -3.017 0.197 -0.264 -0.769 -0.167 -0.324 RESID 671 (S): -2.384 -0.111 -0.318 -1.077 -0.224 0.197 RESID 672 (W): 2.538 -0.399 -0.314 2.159 0.047 0.893 RESID 673 (F): -5.281 -0.143 0.256 2.047 1.227 0.610 RESID 674 (D): 0.817 -0.176 0.522 0.020 -0.172 0.241 RESID 675 (I): -3.158 -0.120 -1.039 2.777 1.051 -0.142 RESID 676 (T): -3.994 -0.151 0.076 -0.792 -0.373 -0.256 RESID 677 (K): -0.886 -0.163 -1.353 -1.169 -0.170 -0.640 RESID 678 (W): -2.646 0.117 -1.994 -2.122 -0.313 -0.868 RESID 679 (L): -3.250 -0.106 -1.476 -0.957 0.617 -0.776 RESID 680 (W): -4.775 -0.165 -1.838 -1.860 -0.496 -1.348 RESID 681 (Y): -2.914 -0.279 -1.105 -1.285 0.091 -0.492 RESID 682 (I): -3.066 -0.055 -2.518 -0.319 0.593 -0.164 DATA CS_STAT_INFO N RMS: 2.930 ppm Count: 24 Average Difference: 1.925 +/- 2.256 ppm DATA CS_STAT_INFO HA RMS: 0.187 ppm Count: 25 Average Difference: 0.064 +/- 0.180 ppm DATA CS_STAT_INFO C RMS: 1.055 ppm Count: 25 Average Difference: 0.648 +/- 0.850 ppm DATA CS_STAT_INFO CA RMS: 1.324 ppm Count: 25 Average Difference: 0.288 +/- 1.319 ppm DATA CS_STAT_INFO CB RMS: 0.607 ppm Count: 25 Average Difference: -0.104 +/- 0.610 ppm DATA CS_STAT_INFO HN RMS: 0.501 ppm Count: 24 Average Difference: 0.123 +/- 0.497 ppm