For BMRB entry 19514: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 658 (K): HA 4.273 4.273 4.499 -0.226 RESID 658 (K): C 175.560 175.560 175.188 0.372 RESID 658 (K): CA 56.733 56.733 56.180 0.553 RESID 658 (K): CB 32.982 32.982 32.651 0.331 RESID 659 (D): N 121.529 121.529 120.013 1.516 RESID 659 (D): HA 4.586 4.586 4.557 0.029 RESID 659 (D): C 176.458 176.458 178.266 -1.808 RESID 659 (D): CA 54.219 54.219 53.693 0.526 RESID 659 (D): CB 41.324 41.324 41.881 -0.557 RESID 659 (D): H 8.329 8.329 7.961 0.368 RESID 660 (L): N 123.060 123.060 120.379 2.681 RESID 660 (L): HA 4.194 4.194 4.305 -0.111 RESID 660 (L): C 177.101 177.101 177.791 -0.690 RESID 660 (L): CA 56.564 56.564 56.228 0.336 RESID 660 (L): CB 42.489 42.489 41.778 0.711 RESID 660 (L): H 8.490 8.490 8.516 -0.026 RESID 661 (L): N 118.573 118.573 118.611 -0.038 RESID 661 (L): HA 4.349 4.349 4.454 -0.105 RESID 661 (L): C 176.328 176.328 176.013 0.315 RESID 661 (L): CA 54.819 54.819 54.062 0.757 RESID 661 (L): CB 41.778 41.778 40.075 1.703 RESID 661 (L): H 8.114 8.114 7.908 0.206 RESID 662 (A): N 122.836 122.836 123.102 -0.266 RESID 662 (A): HA 4.405 4.405 4.210 0.195 RESID 662 (A): C 177.949 177.949 178.096 -0.147 RESID 662 (A): CA 52.137 52.137 52.324 -0.187 RESID 662 (A): CB 19.423 19.423 18.577 0.846 RESID 662 (A): H 7.849 7.849 7.498 0.351 RESID 663 (L): N 121.289 121.289 126.023 -4.734 RESID 663 (L): HA 4.185 4.185 3.887 0.298 RESID 663 (L): C 177.903 177.903 178.267 -0.364 RESID 663 (L): CA 56.657 56.657 57.634 -0.977 RESID 663 (L): CB 41.945 41.945 41.636 0.309 RESID 663 (L): H 8.302 8.302 8.732 -0.430 RESID 664 (D): N 118.100 118.100 118.028 0.072 RESID 664 (D): HA 4.419 4.419 4.516 -0.097 RESID 664 (D): C 177.559 177.559 177.890 -0.331 RESID 664 (D): CA 56.307 56.307 57.086 -0.779 RESID 664 (D): CB 40.890 40.890 40.517 0.372 RESID 664 (D): H 8.437 8.437 8.546 -0.109 RESID 665 (S): N 113.890 113.890 114.117 -0.227 RESID 665 (S): HA 4.348 4.348 4.453 -0.105 RESID 665 (S): C 175.610 175.610 176.629 -1.019 RESID 665 (S): CA 59.988 59.988 59.555 0.433 RESID 665 (S): CB 63.470 63.470 63.823 -0.353 RESID 665 (S): H 7.894 7.894 8.115 -0.221 RESID 666 (W): N 122.515 122.515 124.102 -1.587 RESID 666 (W): HA 4.480 4.480 4.085 0.395 RESID 666 (W): C 177.235 177.235 177.476 -0.241 RESID 666 (W): CA 59.020 59.020 60.941 -1.921 RESID 666 (W): CB 29.438 29.438 29.277 0.161 RESID 666 (W): H 8.038 8.038 8.592 -0.554 RESID 667 (K): N 118.444 118.444 118.866 -0.422 RESID 667 (K): HA 3.917 3.917 3.948 -0.031 RESID 667 (K): C 177.985 177.985 178.798 -0.813 RESID 667 (K): CA 59.486 59.486 59.851 -0.365 RESID 667 (K): CB 32.300 32.300 32.012 0.288 RESID 667 (K): H 7.882 7.882 8.051 -0.169 RESID 668 (N): N 116.413 116.413 117.955 -1.542 RESID 668 (N): HA 4.628 4.628 4.521 0.107 RESID 668 (N): C 177.013 177.013 177.451 -0.438 RESID 668 (N): CA 55.039 55.039 55.814 -0.775 RESID 668 (N): CB 38.297 38.297 38.250 0.047 RESID 668 (N): H 8.045 8.045 7.547 0.498 RESID 669 (L): N 120.829 120.829 121.836 -1.007 RESID 669 (L): HA 4.024 4.024 3.447 0.577 RESID 669 (L): C 177.559 177.559 177.971 -0.412 RESID 669 (L): CA 57.941 57.941 57.796 0.145 RESID 669 (L): CB 42.156 42.156 41.520 0.636 RESID 669 (L): H 7.804 7.804 7.547 0.257 RESID 670 (W): N 117.321 117.321 117.336 -0.015 RESID 670 (W): HA 4.544 4.544 4.509 0.035 RESID 670 (W): C 177.194 177.194 177.596 -0.402 RESID 670 (W): CA 59.003 59.003 58.735 0.268 RESID 670 (W): CB 29.714 29.714 29.562 0.152 RESID 670 (W): H 7.887 7.887 7.865 0.022 RESID 671 (N): N 115.549 115.549 114.938 0.611 RESID 671 (N): HA 4.550 4.550 4.803 -0.253 RESID 671 (N): C 176.520 176.520 176.344 0.176 RESID 671 (N): CA 55.017 55.017 55.645 -0.628 RESID 671 (N): CB 38.658 38.658 39.148 -0.490 RESID 671 (N): H 7.968 7.968 7.880 0.088 RESID 672 (W): N 120.350 120.350 119.604 0.746 RESID 672 (W): HA 4.392 4.392 4.264 0.128 RESID 672 (W): C 176.592 176.592 177.561 -0.969 RESID 672 (W): CA 59.356 59.356 60.310 -0.954 RESID 672 (W): CB 29.446 29.446 29.283 0.163 RESID 672 (W): H 8.013 8.013 7.568 0.445 RESID 673 (F): N 117.559 117.559 117.875 -0.316 RESID 673 (F): HA 4.259 4.259 4.543 -0.284 RESID 673 (F): C 175.068 175.068 176.495 -1.427 RESID 673 (F): CA 58.863 58.863 58.817 0.046 RESID 673 (F): CB 39.298 39.298 37.870 1.428 RESID 673 (F): H 7.881 7.881 7.686 0.195 RESID 674 (N): N 118.329 118.329 125.032 -6.703 RESID 674 (N): HA 4.569 4.569 4.949 -0.380 RESID 674 (N): C 175.956 175.956 175.838 0.118 RESID 674 (N): CA 53.378 53.378 51.635 1.743 RESID 674 (N): CB 38.420 38.420 37.241 1.179 RESID 674 (N): H 7.750 7.750 8.705 -0.955 RESID 675 (I): N 119.444 119.444 116.428 3.016 RESID 675 (I): HA 3.727 3.727 2.289 1.438 RESID 675 (I): C 176.638 176.638 176.812 -0.174 RESID 675 (I): CA 63.104 63.104 64.464 -1.360 RESID 675 (I): CB 38.280 38.280 36.863 1.417 RESID 675 (I): H 8.015 8.015 7.413 0.602 RESID 676 (T): N 114.109 114.109 113.087 1.022 RESID 676 (T): HA 3.913 3.913 3.791 0.122 RESID 676 (T): C 175.587 175.587 176.663 -1.076 RESID 676 (T): CA 65.121 65.121 66.578 -1.457 RESID 676 (T): CB 68.794 68.794 68.464 0.330 RESID 676 (T): H 7.889 7.889 8.262 -0.373 RESID 677 (N): N 118.858 118.858 119.142 -0.284 RESID 677 (N): HA 4.580 4.580 4.566 0.014 RESID 677 (N): C 176.077 176.077 177.604 -1.527 RESID 677 (N): CA 54.605 54.605 56.035 -1.429 RESID 677 (N): CB 38.308 38.308 39.041 -0.733 RESID 677 (N): H 7.862 7.862 8.188 -0.326 RESID 678 (W): N 119.189 119.189 118.413 0.776 RESID 678 (W): HA 4.617 4.617 4.961 -0.344 RESID 678 (W): C 176.898 176.898 178.224 -1.326 RESID 678 (W): CA 58.582 58.582 58.077 0.505 RESID 678 (W): CB 29.597 29.597 29.042 0.555 RESID 678 (W): H 7.795 7.795 7.644 0.151 RESID 679 (L): N 117.805 117.805 121.526 -3.721 RESID 679 (L): HA 4.023 4.023 4.154 -0.131 RESID 679 (L): C 177.463 177.463 179.005 -1.542 RESID 679 (L): CA 56.776 56.776 57.260 -0.484 RESID 679 (L): CB 41.775 41.775 41.176 0.599 RESID 679 (L): H 7.753 7.753 8.618 -0.865 RESID 680 (W): N 117.351 117.351 121.366 -4.015 RESID 680 (W): HA 4.332 4.332 4.454 -0.122 RESID 680 (W): C 176.369 176.369 176.940 -0.571 RESID 680 (W): CA 58.967 58.967 59.591 -0.624 RESID 680 (W): CB 29.189 29.189 28.125 1.064 RESID 680 (W): H 7.542 7.542 8.178 -0.636 RESID 681 (Y): N 116.232 116.232 117.424 -1.192 RESID 681 (Y): HA 4.135 4.135 4.174 -0.039 RESID 681 (Y): C 175.623 175.623 176.111 -0.488 RESID 681 (Y): CA 59.749 59.749 55.373 4.376 RESID 681 (Y): CB 39.096 39.096 37.919 1.177 RESID 681 (Y): H 7.453 7.453 7.721 -0.268 RESID 682 (I): N 115.034 115.034 116.587 -1.553 RESID 682 (I): HA 4.185 4.185 3.622 0.563 RESID 682 (I): C 174.299 174.299 176.632 -2.333 RESID 682 (I): CA 61.161 61.161 62.033 -0.872 RESID 682 (I): CB 38.786 38.786 38.268 0.518 RESID 682 (I): H 7.477 7.477 8.126 -0.649 N HA C CA CB H RESID 659 (D): 1.516 0.029 -1.808 0.526 -0.557 0.368 RESID 660 (L): 2.681 -0.111 -0.690 0.336 0.711 -0.026 RESID 661 (L): -0.038 -0.105 0.315 0.757 1.703 0.206 RESID 662 (A): -0.266 0.195 -0.147 -0.187 0.846 0.351 RESID 663 (L): -4.734 0.298 -0.364 -0.977 0.309 -0.430 RESID 664 (D): 0.072 -0.097 -0.331 -0.779 0.372 -0.109 RESID 665 (S): -0.227 -0.105 -1.019 0.433 -0.353 -0.221 RESID 666 (W): -1.587 0.395 -0.241 -1.921 0.161 -0.554 RESID 667 (K): -0.422 -0.031 -0.813 -0.365 0.288 -0.169 RESID 668 (N): -1.542 0.107 -0.438 -0.775 0.047 0.498 RESID 669 (L): -1.007 0.577 -0.412 0.145 0.636 0.257 RESID 670 (W): -0.015 0.035 -0.402 0.268 0.152 0.022 RESID 671 (N): 0.611 -0.253 0.176 -0.628 -0.490 0.088 RESID 672 (W): 0.746 0.128 -0.969 -0.954 0.163 0.445 RESID 673 (F): -0.316 -0.284 -1.427 0.046 1.428 0.195 RESID 674 (N): -6.703 -0.380 0.118 1.743 1.179 -0.955 RESID 675 (I): 3.016 1.438 -0.174 -1.360 1.417 0.602 RESID 676 (T): 1.022 0.122 -1.076 -1.457 0.330 -0.373 RESID 677 (N): -0.284 0.014 -1.527 -1.429 -0.733 -0.326 RESID 678 (W): 0.776 -0.344 -1.326 0.505 0.555 0.151 RESID 679 (L): -3.721 -0.131 -1.542 -0.484 0.599 -0.865 RESID 680 (W): -4.015 -0.122 -0.571 -0.624 1.064 -0.636 RESID 681 (Y): -1.192 -0.039 -0.488 4.376 1.177 -0.268 RESID 682 (I): -1.553 0.563 -2.333 -0.872 0.518 -0.649 DATA CS_STAT_INFO N RMS: 2.316 ppm Count: 24 Average Difference: 0.716 +/- 2.250 ppm DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 25 Average Difference: -0.067 +/- 0.380 ppm DATA CS_STAT_INFO C RMS: 0.964 ppm Count: 25 Average Difference: 0.685 +/- 0.692 ppm DATA CS_STAT_INFO CA RMS: 1.244 ppm Count: 25 Average Difference: 0.125 +/- 1.264 ppm DATA CS_STAT_INFO CB RMS: 0.781 ppm Count: 25 Average Difference: -0.474 +/- 0.633 ppm DATA CS_STAT_INFO HN RMS: 0.439 ppm Count: 24 Average Difference: 0.100 +/- 0.437 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 658 (K): HA 4.273 4.273 4.056 0.217 RESID 658 (K): C 175.560 175.560 175.330 0.230 RESID 658 (K): CA 56.733 56.733 56.917 -0.184 RESID 658 (K): CB 32.982 32.982 32.660 0.322 RESID 659 (D): N 121.529 121.529 119.102 2.427 RESID 659 (D): HA 4.586 4.586 4.609 -0.023 RESID 659 (D): C 176.458 176.458 178.042 -1.584 RESID 659 (D): CA 54.219 54.219 54.679 -0.460 RESID 659 (D): CB 41.324 41.324 41.469 -0.145 RESID 659 (D): H 8.329 8.329 8.274 0.055 RESID 660 (L): N 123.060 123.060 121.370 1.690 RESID 660 (L): HA 4.194 4.194 4.328 -0.134 RESID 660 (L): C 177.101 177.101 177.631 -0.530 RESID 660 (L): CA 56.564 56.564 56.190 0.374 RESID 660 (L): CB 42.489 42.489 42.341 0.148 RESID 660 (L): H 8.490 8.490 8.634 -0.144 RESID 661 (L): N 118.573 118.573 119.411 -0.838 RESID 661 (L): HA 4.349 4.349 4.390 -0.041 RESID 661 (L): C 176.328 176.328 176.070 0.258 RESID 661 (L): CA 54.819 54.819 54.079 0.740 RESID 661 (L): CB 41.778 41.778 40.070 1.708 RESID 661 (L): H 8.114 8.114 7.775 0.339 RESID 662 (A): N 122.836 122.836 122.757 0.079 RESID 662 (A): HA 4.405 4.405 4.236 0.169 RESID 662 (A): C 177.949 177.949 178.528 -0.579 RESID 662 (A): CA 52.137 52.137 52.517 -0.380 RESID 662 (A): CB 19.423 19.423 18.594 0.829 RESID 662 (A): H 7.849 7.849 7.547 0.302 RESID 663 (L): N 121.289 121.289 125.913 -4.624 RESID 663 (L): HA 4.185 4.185 3.914 0.271 RESID 663 (L): C 177.903 177.903 178.443 -0.540 RESID 663 (L): CA 56.657 56.657 57.604 -0.947 RESID 663 (L): CB 41.945 41.945 41.645 0.300 RESID 663 (L): H 8.302 8.302 8.716 -0.414 RESID 664 (D): N 118.100 118.100 118.408 -0.308 RESID 664 (D): HA 4.419 4.419 4.513 -0.094 RESID 664 (D): C 177.559 177.559 177.890 -0.331 RESID 664 (D): CA 56.307 56.307 56.965 -0.658 RESID 664 (D): CB 40.890 40.890 40.668 0.222 RESID 664 (D): H 8.437 8.437 8.490 -0.053 RESID 665 (S): N 113.890 113.890 113.977 -0.087 RESID 665 (S): HA 4.348 4.348 4.455 -0.107 RESID 665 (S): C 175.610 175.610 176.778 -1.168 RESID 665 (S): CA 59.988 59.988 59.461 0.527 RESID 665 (S): CB 63.470 63.470 63.824 -0.353 RESID 665 (S): H 7.894 7.894 8.059 -0.165 RESID 666 (W): N 122.515 122.515 123.696 -1.181 RESID 666 (W): HA 4.480 4.480 4.179 0.301 RESID 666 (W): C 177.235 177.235 177.220 0.015 RESID 666 (W): CA 59.020 59.020 60.500 -1.480 RESID 666 (W): CB 29.438 29.438 29.379 0.059 RESID 666 (W): H 8.038 8.038 8.385 -0.347 RESID 667 (K): N 118.444 118.444 118.614 -0.170 RESID 667 (K): HA 3.917 3.917 3.955 -0.038 RESID 667 (K): C 177.985 177.985 178.584 -0.599 RESID 667 (K): CA 59.486 59.486 59.730 -0.244 RESID 667 (K): CB 32.300 32.300 31.902 0.398 RESID 667 (K): H 7.882 7.882 8.173 -0.291 RESID 668 (N): N 116.413 116.413 117.172 -0.759 RESID 668 (N): HA 4.628 4.628 4.544 0.084 RESID 668 (N): C 177.013 177.013 177.293 -0.280 RESID 668 (N): CA 55.039 55.039 55.710 -0.671 RESID 668 (N): CB 38.297 38.297 38.003 0.294 RESID 668 (N): H 8.045 8.045 7.633 0.412 RESID 669 (L): N 120.829 120.829 121.593 -0.764 RESID 669 (L): HA 4.024 4.024 3.621 0.403 RESID 669 (L): C 177.559 177.559 178.277 -0.718 RESID 669 (L): CA 57.941 57.941 57.806 0.135 RESID 669 (L): CB 42.156 42.156 41.593 0.563 RESID 669 (L): H 7.804 7.804 7.592 0.212 RESID 670 (W): N 117.321 117.321 117.584 -0.263 RESID 670 (W): HA 4.544 4.544 4.480 0.064 RESID 670 (W): C 177.194 177.194 177.704 -0.510 RESID 670 (W): CA 59.003 59.003 58.796 0.207 RESID 670 (W): CB 29.714 29.714 29.605 0.109 RESID 670 (W): H 7.887 7.887 7.878 0.009 RESID 671 (N): N 115.549 115.549 114.934 0.615 RESID 671 (N): HA 4.550 4.550 4.804 -0.254 RESID 671 (N): C 176.520 176.520 176.545 -0.025 RESID 671 (N): CA 55.017 55.017 55.475 -0.458 RESID 671 (N): CB 38.658 38.658 39.218 -0.560 RESID 671 (N): H 7.968 7.968 7.886 0.082 RESID 672 (W): N 120.350 120.350 120.432 -0.082 RESID 672 (W): HA 4.392 4.392 4.266 0.126 RESID 672 (W): C 176.592 176.592 177.752 -1.160 RESID 672 (W): CA 59.356 59.356 60.783 -1.427 RESID 672 (W): CB 29.446 29.446 29.212 0.234 RESID 672 (W): H 8.013 8.013 7.702 0.311 RESID 673 (F): N 117.559 117.559 117.243 0.316 RESID 673 (F): HA 4.259 4.259 4.583 -0.324 RESID 673 (F): C 175.068 175.068 175.477 -0.409 RESID 673 (F): CA 58.863 58.863 58.860 0.003 RESID 673 (F): CB 39.298 39.298 36.778 2.520 RESID 673 (F): H 7.881 7.881 8.032 -0.151 RESID 674 (N): N 118.329 118.329 122.074 -3.745 RESID 674 (N): HA 4.569 4.569 5.043 -0.474 RESID 674 (N): C 175.956 175.956 176.037 -0.081 RESID 674 (N): CA 53.378 53.378 52.642 0.736 RESID 674 (N): CB 38.420 38.420 38.630 -0.210 RESID 674 (N): H 7.750 7.750 8.914 -1.164 RESID 675 (I): N 119.444 119.444 123.514 -4.070 RESID 675 (I): HA 3.727 3.727 1.558 2.169 RESID 675 (I): C 176.638 176.638 176.809 -0.171 RESID 675 (I): CA 63.104 63.104 64.281 -1.177 RESID 675 (I): CB 38.280 38.280 37.059 1.220 RESID 675 (I): H 8.015 8.015 7.947 0.068 RESID 676 (T): N 114.109 114.109 115.138 -1.029 RESID 676 (T): HA 3.913 3.913 3.804 0.109 RESID 676 (T): C 175.587 175.587 176.368 -0.781 RESID 676 (T): CA 65.121 65.121 66.459 -1.338 RESID 676 (T): CB 68.794 68.794 68.184 0.610 RESID 676 (T): H 7.889 7.889 8.192 -0.303 RESID 677 (N): N 118.858 118.858 119.633 -0.775 RESID 677 (N): HA 4.580 4.580 4.552 0.028 RESID 677 (N): C 176.077 176.077 177.542 -1.465 RESID 677 (N): CA 54.605 54.605 56.091 -1.486 RESID 677 (N): CB 38.308 38.308 38.859 -0.551 RESID 677 (N): H 7.862 7.862 7.838 0.024 RESID 678 (W): N 119.189 119.189 118.281 0.908 RESID 678 (W): HA 4.617 4.617 4.888 -0.271 RESID 678 (W): C 176.898 176.898 177.925 -1.027 RESID 678 (W): CA 58.582 58.582 57.539 1.043 RESID 678 (W): CB 29.597 29.597 28.939 0.658 RESID 678 (W): H 7.795 7.795 7.544 0.251 RESID 679 (L): N 117.805 117.805 121.657 -3.852 RESID 679 (L): HA 4.023 4.023 4.199 -0.176 RESID 679 (L): C 177.463 177.463 178.983 -1.520 RESID 679 (L): CA 56.776 56.776 57.385 -0.609 RESID 679 (L): CB 41.775 41.775 41.234 0.541 RESID 679 (L): H 7.753 7.753 8.664 -0.911 RESID 680 (W): N 117.351 117.351 121.458 -4.107 RESID 680 (W): HA 4.332 4.332 4.368 -0.036 RESID 680 (W): C 176.369 176.369 176.837 -0.468 RESID 680 (W): CA 58.967 58.967 59.668 -0.701 RESID 680 (W): CB 29.189 29.189 28.076 1.113 RESID 680 (W): H 7.542 7.542 8.137 -0.595 RESID 681 (Y): N 116.232 116.232 118.515 -2.283 RESID 681 (Y): HA 4.135 4.135 4.087 0.048 RESID 681 (Y): C 175.623 175.623 176.047 -0.424 RESID 681 (Y): CA 59.749 59.749 55.573 4.176 RESID 681 (Y): CB 39.096 39.096 37.625 1.471 RESID 681 (Y): H 7.453 7.453 7.842 -0.389 RESID 682 (I): N 115.034 115.034 118.087 -3.053 RESID 682 (I): HA 4.185 4.185 3.625 0.560 RESID 682 (I): C 174.299 174.299 176.301 -2.002 RESID 682 (I): CA 61.161 61.161 61.995 -0.834 RESID 682 (I): CB 38.786 38.786 38.184 0.602 RESID 682 (I): H 7.477 7.477 8.160 -0.683 N HA C CA CB H RESID 659 (D): 2.427 -0.023 -1.584 -0.460 -0.145 0.055 RESID 660 (L): 1.690 -0.134 -0.530 0.374 0.148 -0.144 RESID 661 (L): -0.838 -0.041 0.258 0.740 1.708 0.339 RESID 662 (A): 0.079 0.169 -0.579 -0.380 0.829 0.302 RESID 663 (L): -4.624 0.271 -0.540 -0.947 0.300 -0.414 RESID 664 (D): -0.308 -0.094 -0.331 -0.658 0.222 -0.053 RESID 665 (S): -0.087 -0.107 -1.168 0.527 -0.353 -0.165 RESID 666 (W): -1.181 0.301 0.015 -1.480 0.059 -0.347 RESID 667 (K): -0.170 -0.038 -0.599 -0.244 0.398 -0.291 RESID 668 (N): -0.759 0.084 -0.280 -0.671 0.294 0.412 RESID 669 (L): -0.764 0.403 -0.718 0.135 0.563 0.212 RESID 670 (W): -0.263 0.064 -0.510 0.207 0.109 0.009 RESID 671 (N): 0.615 -0.254 -0.025 -0.458 -0.560 0.082 RESID 672 (W): -0.082 0.126 -1.160 -1.427 0.234 0.311 RESID 673 (F): 0.316 -0.324 -0.409 0.003 2.520 -0.151 RESID 674 (N): -3.745 -0.474 -0.081 0.736 -0.210 -1.164 RESID 675 (I): -4.070 2.169 -0.171 -1.177 1.220 0.068 RESID 676 (T): -1.029 0.109 -0.781 -1.338 0.610 -0.303 RESID 677 (N): -0.775 0.028 -1.465 -1.486 -0.551 0.024 RESID 678 (W): 0.908 -0.271 -1.027 1.043 0.658 0.251 RESID 679 (L): -3.852 -0.176 -1.520 -0.609 0.541 -0.911 RESID 680 (W): -4.107 -0.036 -0.468 -0.701 1.113 -0.595 RESID 681 (Y): -2.283 0.048 -0.424 4.176 1.471 -0.389 RESID 682 (I): -3.053 0.560 -2.002 -0.834 0.602 -0.683 DATA CS_STAT_INFO N RMS: 2.174 ppm Count: 24 Average Difference: 1.081 +/- 1.926 ppm DATA CS_STAT_INFO HA RMS: 0.490 ppm Count: 25 Average Difference: -0.103 +/- 0.489 ppm DATA CS_STAT_INFO C RMS: 0.856 ppm Count: 25 Average Difference: 0.635 +/- 0.586 ppm DATA CS_STAT_INFO CA RMS: 1.161 ppm Count: 25 Average Difference: 0.205 +/- 1.166 ppm DATA CS_STAT_INFO CB RMS: 0.849 ppm Count: 25 Average Difference: -0.484 +/- 0.712 ppm DATA CS_STAT_INFO HN RMS: 0.423 ppm Count: 24 Average Difference: 0.148 +/- 0.405 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 658 (K): HA 4.273 4.273 4.601 -0.328 RESID 658 (K): C 175.560 175.560 175.624 -0.064 RESID 658 (K): CA 56.733 56.733 55.886 0.847 RESID 658 (K): CB 32.982 32.982 32.744 0.238 RESID 659 (D): N 121.529 121.529 120.839 0.690 RESID 659 (D): HA 4.586 4.586 4.569 0.017 RESID 659 (D): C 176.458 176.458 177.657 -1.199 RESID 659 (D): CA 54.219 54.219 53.826 0.393 RESID 659 (D): CB 41.324 41.324 41.729 -0.405 RESID 659 (D): H 8.329 8.329 7.980 0.349 RESID 660 (L): N 123.060 123.060 120.736 2.324 RESID 660 (L): HA 4.194 4.194 4.376 -0.182 RESID 660 (L): C 177.101 177.101 177.431 -0.330 RESID 660 (L): CA 56.564 56.564 55.998 0.566 RESID 660 (L): CB 42.489 42.489 42.494 -0.005 RESID 660 (L): H 8.490 8.490 8.451 0.039 RESID 661 (L): N 118.573 118.573 119.521 -0.948 RESID 661 (L): HA 4.349 4.349 4.415 -0.066 RESID 661 (L): C 176.328 176.328 176.038 0.290 RESID 661 (L): CA 54.819 54.819 54.119 0.700 RESID 661 (L): CB 41.778 41.778 40.168 1.610 RESID 661 (L): H 8.114 8.114 7.828 0.286 RESID 662 (A): N 122.836 122.836 123.008 -0.172 RESID 662 (A): HA 4.405 4.405 4.210 0.195 RESID 662 (A): C 177.949 177.949 178.112 -0.163 RESID 662 (A): CA 52.137 52.137 52.294 -0.157 RESID 662 (A): CB 19.423 19.423 18.572 0.851 RESID 662 (A): H 7.849 7.849 7.705 0.144 RESID 663 (L): N 121.289 121.289 125.457 -4.168 RESID 663 (L): HA 4.185 4.185 3.884 0.301 RESID 663 (L): C 177.903 177.903 177.977 -0.074 RESID 663 (L): CA 56.657 56.657 57.759 -1.102 RESID 663 (L): CB 41.945 41.945 41.751 0.194 RESID 663 (L): H 8.302 8.302 8.722 -0.420 RESID 664 (D): N 118.100 118.100 117.931 0.169 RESID 664 (D): HA 4.419 4.419 4.536 -0.117 RESID 664 (D): C 177.559 177.559 177.844 -0.285 RESID 664 (D): CA 56.307 56.307 56.909 -0.602 RESID 664 (D): CB 40.890 40.890 40.314 0.576 RESID 664 (D): H 8.437 8.437 8.575 -0.138 RESID 665 (S): N 113.890 113.890 113.620 0.270 RESID 665 (S): HA 4.348 4.348 4.462 -0.114 RESID 665 (S): C 175.610 175.610 176.538 -0.928 RESID 665 (S): CA 59.988 59.988 59.529 0.459 RESID 665 (S): CB 63.470 63.470 63.779 -0.309 RESID 665 (S): H 7.894 7.894 8.092 -0.198 RESID 666 (W): N 122.515 122.515 123.645 -1.130 RESID 666 (W): HA 4.480 4.480 4.168 0.312 RESID 666 (W): C 177.235 177.235 177.081 0.154 RESID 666 (W): CA 59.020 59.020 60.629 -1.609 RESID 666 (W): CB 29.438 29.438 29.356 0.082 RESID 666 (W): H 8.038 8.038 8.426 -0.388 RESID 667 (K): N 118.444 118.444 118.956 -0.512 RESID 667 (K): HA 3.917 3.917 3.910 0.007 RESID 667 (K): C 177.985 177.985 178.317 -0.332 RESID 667 (K): CA 59.486 59.486 59.816 -0.330 RESID 667 (K): CB 32.300 32.300 32.144 0.156 RESID 667 (K): H 7.882 7.882 8.163 -0.281 RESID 668 (N): N 116.413 116.413 117.026 -0.613 RESID 668 (N): HA 4.628 4.628 4.532 0.096 RESID 668 (N): C 177.013 177.013 177.258 -0.245 RESID 668 (N): CA 55.039 55.039 55.786 -0.747 RESID 668 (N): CB 38.297 38.297 38.172 0.125 RESID 668 (N): H 8.045 8.045 7.642 0.403 RESID 669 (L): N 120.829 120.829 121.592 -0.763 RESID 669 (L): HA 4.024 4.024 3.572 0.452 RESID 669 (L): C 177.559 177.559 178.135 -0.576 RESID 669 (L): CA 57.941 57.941 57.705 0.236 RESID 669 (L): CB 42.156 42.156 41.584 0.572 RESID 669 (L): H 7.804 7.804 7.617 0.187 RESID 670 (W): N 117.321 117.321 117.691 -0.370 RESID 670 (W): HA 4.544 4.544 4.422 0.122 RESID 670 (W): C 177.194 177.194 177.647 -0.453 RESID 670 (W): CA 59.003 59.003 58.722 0.281 RESID 670 (W): CB 29.714 29.714 29.614 0.100 RESID 670 (W): H 7.887 7.887 7.863 0.024 RESID 671 (N): N 115.549 115.549 115.183 0.366 RESID 671 (N): HA 4.550 4.550 4.950 -0.400 RESID 671 (N): C 176.520 176.520 176.903 -0.383 RESID 671 (N): CA 55.017 55.017 54.721 0.296 RESID 671 (N): CB 38.658 38.658 38.741 -0.083 RESID 671 (N): H 7.968 7.968 7.871 0.097 RESID 672 (W): N 120.350 120.350 121.364 -1.014 RESID 672 (W): HA 4.392 4.392 4.256 0.136 RESID 672 (W): C 176.592 176.592 178.629 -2.037 RESID 672 (W): CA 59.356 59.356 60.942 -1.586 RESID 672 (W): CB 29.446 29.446 29.175 0.271 RESID 672 (W): H 8.013 8.013 7.722 0.291 RESID 673 (F): N 117.559 117.559 117.314 0.245 RESID 673 (F): HA 4.259 4.259 4.551 -0.292 RESID 673 (F): C 175.068 175.068 175.101 -0.033 RESID 673 (F): CA 58.863 58.863 58.115 0.748 RESID 673 (F): CB 39.298 39.298 36.605 2.692 RESID 673 (F): H 7.881 7.881 7.910 -0.029 RESID 674 (N): N 118.329 118.329 121.634 -3.305 RESID 674 (N): HA 4.569 4.569 5.030 -0.461 RESID 674 (N): C 175.956 175.956 176.097 -0.141 RESID 674 (N): CA 53.378 53.378 52.562 0.816 RESID 674 (N): CB 38.420 38.420 39.167 -0.747 RESID 674 (N): H 7.750 7.750 8.534 -0.784 RESID 675 (I): N 119.444 119.444 125.006 -5.562 RESID 675 (I): HA 3.727 3.727 3.853 -0.126 RESID 675 (I): C 176.638 176.638 177.815 -1.177 RESID 675 (I): CA 63.104 63.104 64.574 -1.470 RESID 675 (I): CB 38.280 38.280 37.852 0.428 RESID 675 (I): H 8.015 8.015 8.237 -0.222 RESID 676 (T): N 114.109 114.109 114.683 -0.574 RESID 676 (T): HA 3.913 3.913 4.020 -0.107 RESID 676 (T): C 175.587 175.587 176.224 -0.637 RESID 676 (T): CA 65.121 65.121 65.657 -0.536 RESID 676 (T): CB 68.794 68.794 68.460 0.334 RESID 676 (T): H 7.889 7.889 8.497 -0.608 RESID 677 (N): N 118.858 118.858 118.818 0.040 RESID 677 (N): HA 4.580 4.580 4.889 -0.309 RESID 677 (N): C 176.077 176.077 176.801 -0.724 RESID 677 (N): CA 54.605 54.605 55.624 -1.019 RESID 677 (N): CB 38.308 38.308 38.848 -0.540 RESID 677 (N): H 7.862 7.862 7.810 0.052 RESID 678 (W): N 119.189 119.189 120.923 -1.734 RESID 678 (W): HA 4.617 4.617 4.636 -0.019 RESID 678 (W): C 176.898 176.898 178.323 -1.425 RESID 678 (W): CA 58.582 58.582 61.285 -2.703 RESID 678 (W): CB 29.597 29.597 30.033 -0.436 RESID 678 (W): H 7.795 7.795 8.439 -0.644 RESID 679 (L): N 117.805 117.805 119.214 -1.409 RESID 679 (L): HA 4.023 4.023 4.157 -0.134 RESID 679 (L): C 177.463 177.463 178.845 -1.382 RESID 679 (L): CA 56.776 56.776 57.209 -0.433 RESID 679 (L): CB 41.775 41.775 41.202 0.573 RESID 679 (L): H 7.753 7.753 7.901 -0.148 RESID 680 (W): N 117.351 117.351 120.393 -3.042 RESID 680 (W): HA 4.332 4.332 4.109 0.223 RESID 680 (W): C 176.369 176.369 177.306 -0.937 RESID 680 (W): CA 58.967 58.967 60.407 -1.440 RESID 680 (W): CB 29.189 29.189 28.838 0.351 RESID 680 (W): H 7.542 7.542 7.726 -0.184 RESID 681 (Y): N 116.232 116.232 114.216 2.016 RESID 681 (Y): HA 4.135 4.135 4.523 -0.388 RESID 681 (Y): C 175.623 175.623 176.511 -0.888 RESID 681 (Y): CA 59.749 59.749 59.625 0.124 RESID 681 (Y): CB 39.096 39.096 38.456 0.640 RESID 681 (Y): H 7.453 7.453 7.177 0.276 RESID 682 (I): N 115.034 115.034 115.618 -0.584 RESID 682 (I): HA 4.185 4.185 4.246 -0.061 RESID 682 (I): C 174.299 174.299 176.078 -1.779 RESID 682 (I): CA 61.161 61.161 60.579 0.582 RESID 682 (I): CB 38.786 38.786 38.447 0.339 RESID 682 (I): H 7.477 7.477 7.861 -0.384 N HA C CA CB H RESID 659 (D): 0.690 0.017 -1.199 0.393 -0.405 0.349 RESID 660 (L): 2.324 -0.182 -0.330 0.566 -0.005 0.039 RESID 661 (L): -0.948 -0.066 0.290 0.700 1.610 0.286 RESID 662 (A): -0.172 0.195 -0.163 -0.157 0.851 0.144 RESID 663 (L): -4.168 0.301 -0.074 -1.102 0.194 -0.420 RESID 664 (D): 0.169 -0.117 -0.285 -0.602 0.576 -0.138 RESID 665 (S): 0.270 -0.114 -0.928 0.459 -0.309 -0.198 RESID 666 (W): -1.130 0.312 0.154 -1.609 0.082 -0.388 RESID 667 (K): -0.512 0.007 -0.332 -0.330 0.156 -0.281 RESID 668 (N): -0.613 0.096 -0.245 -0.747 0.125 0.403 RESID 669 (L): -0.763 0.452 -0.576 0.236 0.572 0.187 RESID 670 (W): -0.370 0.122 -0.453 0.281 0.100 0.024 RESID 671 (N): 0.366 -0.400 -0.383 0.296 -0.083 0.097 RESID 672 (W): -1.014 0.136 -2.037 -1.586 0.271 0.291 RESID 673 (F): 0.245 -0.292 -0.033 0.748 2.692 -0.029 RESID 674 (N): -3.305 -0.461 -0.141 0.816 -0.747 -0.784 RESID 675 (I): -5.562 -0.126 -1.177 -1.470 0.428 -0.222 RESID 676 (T): -0.574 -0.107 -0.637 -0.536 0.334 -0.608 RESID 677 (N): 0.040 -0.309 -0.724 -1.019 -0.540 0.052 RESID 678 (W): -1.734 -0.019 -1.425 -2.703 -0.436 -0.644 RESID 679 (L): -1.409 -0.134 -1.382 -0.433 0.573 -0.148 RESID 680 (W): -3.042 0.223 -0.937 -1.440 0.351 -0.184 RESID 681 (Y): 2.016 -0.388 -0.888 0.124 0.640 0.276 RESID 682 (I): -0.584 -0.061 -1.779 0.582 0.339 -0.384 DATA CS_STAT_INFO N RMS: 1.925 ppm Count: 24 Average Difference: 0.824 +/- 1.778 ppm DATA CS_STAT_INFO HA RMS: 0.241 ppm Count: 25 Average Difference: 0.050 +/- 0.240 ppm DATA CS_STAT_INFO C RMS: 0.866 ppm Count: 25 Average Difference: 0.630 +/- 0.606 ppm DATA CS_STAT_INFO CA RMS: 0.982 ppm Count: 25 Average Difference: 0.307 +/- 0.952 ppm DATA CS_STAT_INFO CB RMS: 0.749 ppm Count: 25 Average Difference: -0.304 +/- 0.699 ppm DATA CS_STAT_INFO HN RMS: 0.336 ppm Count: 24 Average Difference: 0.095 +/- 0.330 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 658 (K): HA 4.273 4.273 4.493 -0.220 RESID 658 (K): C 175.560 175.560 175.362 0.198 RESID 658 (K): CA 56.733 56.733 55.877 0.856 RESID 658 (K): CB 32.982 32.982 33.133 -0.151 RESID 659 (D): N 121.529 121.529 120.428 1.101 RESID 659 (D): HA 4.586 4.586 4.624 -0.038 RESID 659 (D): C 176.458 176.458 178.251 -1.793 RESID 659 (D): CA 54.219 54.219 54.205 0.014 RESID 659 (D): CB 41.324 41.324 41.905 -0.581 RESID 659 (D): H 8.329 8.329 8.078 0.251 RESID 660 (L): N 123.060 123.060 120.836 2.224 RESID 660 (L): HA 4.194 4.194 4.241 -0.047 RESID 660 (L): C 177.101 177.101 178.169 -1.068 RESID 660 (L): CA 56.564 56.564 56.554 0.010 RESID 660 (L): CB 42.489 42.489 42.330 0.159 RESID 660 (L): H 8.490 8.490 8.317 0.173 RESID 661 (L): N 118.573 118.573 119.110 -0.537 RESID 661 (L): HA 4.349 4.349 4.445 -0.096 RESID 661 (L): C 176.328 176.328 176.221 0.107 RESID 661 (L): CA 54.819 54.819 54.350 0.469 RESID 661 (L): CB 41.778 41.778 39.933 1.845 RESID 661 (L): H 8.114 8.114 8.080 0.034 RESID 662 (A): N 122.836 122.836 122.815 0.021 RESID 662 (A): HA 4.405 4.405 4.254 0.151 RESID 662 (A): C 177.949 177.949 178.684 -0.735 RESID 662 (A): CA 52.137 52.137 52.526 -0.389 RESID 662 (A): CB 19.423 19.423 18.599 0.824 RESID 662 (A): H 7.849 7.849 7.495 0.354 RESID 663 (L): N 121.289 121.289 124.644 -3.355 RESID 663 (L): HA 4.185 4.185 4.005 0.180 RESID 663 (L): C 177.903 177.903 178.418 -0.515 RESID 663 (L): CA 56.657 56.657 58.044 -1.387 RESID 663 (L): CB 41.945 41.945 41.393 0.552 RESID 663 (L): H 8.302 8.302 8.364 -0.062 RESID 664 (D): N 118.100 118.100 118.578 -0.478 RESID 664 (D): HA 4.419 4.419 4.529 -0.110 RESID 664 (D): C 177.559 177.559 178.041 -0.482 RESID 664 (D): CA 56.307 56.307 56.814 -0.507 RESID 664 (D): CB 40.890 40.890 40.547 0.343 RESID 664 (D): H 8.437 8.437 8.631 -0.194 RESID 665 (S): N 113.890 113.890 114.409 -0.519 RESID 665 (S): HA 4.348 4.348 4.504 -0.156 RESID 665 (S): C 175.610 175.610 176.200 -0.590 RESID 665 (S): CA 59.988 59.988 60.477 -0.489 RESID 665 (S): CB 63.470 63.470 63.883 -0.413 RESID 665 (S): H 7.894 7.894 8.162 -0.268 RESID 666 (W): N 122.515 122.515 124.008 -1.493 RESID 666 (W): HA 4.480 4.480 4.048 0.432 RESID 666 (W): C 177.235 177.235 177.383 -0.148 RESID 666 (W): CA 59.020 59.020 61.042 -2.022 RESID 666 (W): CB 29.438 29.438 29.202 0.236 RESID 666 (W): H 8.038 8.038 8.592 -0.554 RESID 667 (K): N 118.444 118.444 118.549 -0.105 RESID 667 (K): HA 3.917 3.917 3.956 -0.039 RESID 667 (K): C 177.985 177.985 178.626 -0.641 RESID 667 (K): CA 59.486 59.486 59.671 -0.185 RESID 667 (K): CB 32.300 32.300 31.872 0.428 RESID 667 (K): H 7.882 7.882 8.163 -0.281 RESID 668 (N): N 116.413 116.413 117.239 -0.826 RESID 668 (N): HA 4.628 4.628 4.549 0.079 RESID 668 (N): C 177.013 177.013 177.307 -0.294 RESID 668 (N): CA 55.039 55.039 55.706 -0.667 RESID 668 (N): CB 38.297 38.297 38.030 0.267 RESID 668 (N): H 8.045 8.045 7.648 0.397 RESID 669 (L): N 120.829 120.829 121.605 -0.776 RESID 669 (L): HA 4.024 4.024 3.643 0.381 RESID 669 (L): C 177.559 177.559 178.272 -0.713 RESID 669 (L): CA 57.941 57.941 57.801 0.140 RESID 669 (L): CB 42.156 42.156 41.598 0.558 RESID 669 (L): H 7.804 7.804 7.592 0.212 RESID 670 (W): N 117.321 117.321 117.584 -0.263 RESID 670 (W): HA 4.544 4.544 4.467 0.077 RESID 670 (W): C 177.194 177.194 177.866 -0.672 RESID 670 (W): CA 59.003 59.003 58.865 0.138 RESID 670 (W): CB 29.714 29.714 29.610 0.104 RESID 670 (W): H 7.887 7.887 7.861 0.026 RESID 671 (N): N 115.549 115.549 115.579 -0.030 RESID 671 (N): HA 4.550 4.550 4.768 -0.218 RESID 671 (N): C 176.520 176.520 176.770 -0.250 RESID 671 (N): CA 55.017 55.017 55.257 -0.240 RESID 671 (N): CB 38.658 38.658 39.338 -0.680 RESID 671 (N): H 7.968 7.968 7.880 0.088 RESID 672 (W): N 120.350 120.350 120.489 -0.139 RESID 672 (W): HA 4.392 4.392 4.235 0.157 RESID 672 (W): C 176.592 176.592 177.887 -1.295 RESID 672 (W): CA 59.356 59.356 60.826 -1.470 RESID 672 (W): CB 29.446 29.446 29.261 0.185 RESID 672 (W): H 8.013 8.013 7.680 0.333 RESID 673 (F): N 117.559 117.559 117.308 0.251 RESID 673 (F): HA 4.259 4.259 4.613 -0.354 RESID 673 (F): C 175.068 175.068 175.241 -0.173 RESID 673 (F): CA 58.863 58.863 58.407 0.456 RESID 673 (F): CB 39.298 39.298 36.838 2.460 RESID 673 (F): H 7.881 7.881 7.992 -0.111 RESID 674 (N): N 118.329 118.329 122.094 -3.765 RESID 674 (N): HA 4.569 4.569 5.029 -0.460 RESID 674 (N): C 175.956 175.956 176.656 -0.700 RESID 674 (N): CA 53.378 53.378 52.600 0.778 RESID 674 (N): CB 38.420 38.420 39.300 -0.881 RESID 674 (N): H 7.750 7.750 8.355 -0.605 RESID 675 (I): N 119.444 119.444 121.855 -2.411 RESID 675 (I): HA 3.727 3.727 2.359 1.368 RESID 675 (I): C 176.638 176.638 176.737 -0.099 RESID 675 (I): CA 63.104 63.104 64.758 -1.655 RESID 675 (I): CB 38.280 38.280 37.313 0.966 RESID 675 (I): H 8.015 8.015 8.022 -0.007 RESID 676 (T): N 114.109 114.109 113.510 0.599 RESID 676 (T): HA 3.913 3.913 3.844 0.069 RESID 676 (T): C 175.587 175.587 176.364 -0.777 RESID 676 (T): CA 65.121 65.121 65.513 -0.392 RESID 676 (T): CB 68.794 68.794 68.362 0.432 RESID 676 (T): H 7.889 7.889 8.108 -0.219 RESID 677 (N): N 118.858 118.858 119.347 -0.489 RESID 677 (N): HA 4.580 4.580 4.564 0.016 RESID 677 (N): C 176.077 176.077 177.485 -1.408 RESID 677 (N): CA 54.605 54.605 56.051 -1.446 RESID 677 (N): CB 38.308 38.308 39.141 -0.833 RESID 677 (N): H 7.862 7.862 8.290 -0.428 RESID 678 (W): N 119.189 119.189 118.124 1.065 RESID 678 (W): HA 4.617 4.617 5.115 -0.498 RESID 678 (W): C 176.898 176.898 178.248 -1.350 RESID 678 (W): CA 58.582 58.582 58.119 0.463 RESID 678 (W): CB 29.597 29.597 29.273 0.324 RESID 678 (W): H 7.795 7.795 7.608 0.187 RESID 679 (L): N 117.805 117.805 121.679 -3.874 RESID 679 (L): HA 4.023 4.023 3.955 0.068 RESID 679 (L): C 177.463 177.463 179.193 -1.730 RESID 679 (L): CA 56.776 56.776 57.135 -0.359 RESID 679 (L): CB 41.775 41.775 41.265 0.510 RESID 679 (L): H 7.753 7.753 8.532 -0.779 RESID 680 (W): N 117.351 117.351 121.058 -3.707 RESID 680 (W): HA 4.332 4.332 4.359 -0.027 RESID 680 (W): C 176.369 176.369 176.764 -0.395 RESID 680 (W): CA 58.967 58.967 59.829 -0.862 RESID 680 (W): CB 29.189 29.189 28.132 1.057 RESID 680 (W): H 7.542 7.542 8.135 -0.593 RESID 681 (Y): N 116.232 116.232 119.914 -3.682 RESID 681 (Y): HA 4.135 4.135 3.942 0.193 RESID 681 (Y): C 175.623 175.623 174.973 0.650 RESID 681 (Y): CA 59.749 59.749 58.285 1.464 RESID 681 (Y): CB 39.096 39.096 39.121 -0.025 RESID 681 (Y): H 7.453 7.453 7.621 -0.168 RESID 682 (I): N 115.034 115.034 115.330 -0.296 RESID 682 (I): HA 4.185 4.185 3.753 0.432 RESID 682 (I): C 174.299 174.299 175.485 -1.186 RESID 682 (I): CA 61.161 61.161 60.220 0.941 RESID 682 (I): CB 38.786 38.786 38.148 0.638 RESID 682 (I): H 7.477 7.477 7.397 0.080 N HA C CA CB H RESID 659 (D): 1.101 -0.038 -1.793 0.014 -0.581 0.251 RESID 660 (L): 2.224 -0.047 -1.068 0.010 0.159 0.173 RESID 661 (L): -0.537 -0.096 0.107 0.469 1.845 0.034 RESID 662 (A): 0.021 0.151 -0.735 -0.389 0.824 0.354 RESID 663 (L): -3.355 0.180 -0.515 -1.387 0.552 -0.062 RESID 664 (D): -0.478 -0.110 -0.482 -0.507 0.343 -0.194 RESID 665 (S): -0.519 -0.156 -0.590 -0.489 -0.413 -0.268 RESID 666 (W): -1.493 0.432 -0.148 -2.022 0.236 -0.554 RESID 667 (K): -0.105 -0.039 -0.641 -0.185 0.428 -0.281 RESID 668 (N): -0.826 0.079 -0.294 -0.667 0.267 0.397 RESID 669 (L): -0.776 0.381 -0.713 0.140 0.558 0.212 RESID 670 (W): -0.263 0.077 -0.672 0.138 0.104 0.026 RESID 671 (N): -0.030 -0.218 -0.250 -0.240 -0.680 0.088 RESID 672 (W): -0.139 0.157 -1.295 -1.470 0.185 0.333 RESID 673 (F): 0.251 -0.354 -0.173 0.456 2.460 -0.111 RESID 674 (N): -3.765 -0.460 -0.700 0.778 -0.881 -0.605 RESID 675 (I): -2.411 1.368 -0.099 -1.655 0.966 -0.007 RESID 676 (T): 0.599 0.069 -0.777 -0.392 0.432 -0.219 RESID 677 (N): -0.489 0.016 -1.408 -1.446 -0.833 -0.428 RESID 678 (W): 1.065 -0.498 -1.350 0.463 0.324 0.187 RESID 679 (L): -3.874 0.068 -1.730 -0.359 0.510 -0.779 RESID 680 (W): -3.707 -0.027 -0.395 -0.862 1.057 -0.593 RESID 681 (Y): -3.682 0.193 0.650 1.464 -0.025 -0.168 RESID 682 (I): -0.296 0.432 -1.186 0.941 0.638 0.080 DATA CS_STAT_INFO N RMS: 1.893 ppm Count: 24 Average Difference: 0.895 +/- 1.704 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 25 Average Difference: -0.054 +/- 0.365 ppm DATA CS_STAT_INFO C RMS: 0.870 ppm Count: 25 Average Difference: 0.642 +/- 0.599 ppm DATA CS_STAT_INFO CA RMS: 0.900 ppm Count: 25 Average Difference: 0.254 +/- 0.882 ppm DATA CS_STAT_INFO CB RMS: 0.818 ppm Count: 25 Average Difference: -0.333 +/- 0.762 ppm DATA CS_STAT_INFO HN RMS: 0.334 ppm Count: 24 Average Difference: 0.089 +/- 0.329 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 658 (K): HA 4.273 4.273 4.522 -0.249 RESID 658 (K): C 175.560 175.560 175.248 0.312 RESID 658 (K): CA 56.733 56.733 55.758 0.975 RESID 658 (K): CB 32.982 32.982 33.983 -1.001 RESID 659 (D): N 121.529 121.529 120.168 1.361 RESID 659 (D): HA 4.586 4.586 4.565 0.021 RESID 659 (D): C 176.458 176.458 176.807 -0.349 RESID 659 (D): CA 54.219 54.219 54.390 -0.171 RESID 659 (D): CB 41.324 41.324 41.563 -0.239 RESID 659 (D): H 8.329 8.329 8.232 0.097 RESID 660 (L): N 123.060 123.060 118.336 4.724 RESID 660 (L): HA 4.194 4.194 4.378 -0.184 RESID 660 (L): C 177.101 177.101 177.994 -0.893 RESID 660 (L): CA 56.564 56.564 56.065 0.499 RESID 660 (L): CB 42.489 42.489 42.546 -0.057 RESID 660 (L): H 8.490 8.490 8.247 0.243 RESID 661 (L): N 118.573 118.573 119.162 -0.589 RESID 661 (L): HA 4.349 4.349 4.585 -0.236 RESID 661 (L): C 176.328 176.328 176.071 0.257 RESID 661 (L): CA 54.819 54.819 53.985 0.834 RESID 661 (L): CB 41.778 41.778 41.317 0.461 RESID 661 (L): H 8.114 8.114 7.906 0.208 RESID 662 (A): N 122.836 122.836 122.277 0.559 RESID 662 (A): HA 4.405 4.405 4.229 0.176 RESID 662 (A): C 177.949 177.949 178.654 -0.705 RESID 662 (A): CA 52.137 52.137 52.357 -0.220 RESID 662 (A): CB 19.423 19.423 18.844 0.579 RESID 662 (A): H 7.849 7.849 7.611 0.238 RESID 663 (L): N 121.289 121.289 126.388 -5.099 RESID 663 (L): HA 4.185 4.185 4.017 0.168 RESID 663 (L): C 177.903 177.903 178.298 -0.395 RESID 663 (L): CA 56.657 56.657 57.837 -1.180 RESID 663 (L): CB 41.945 41.945 41.652 0.293 RESID 663 (L): H 8.302 8.302 8.998 -0.696 RESID 664 (D): N 118.100 118.100 118.516 -0.416 RESID 664 (D): HA 4.419 4.419 4.466 -0.047 RESID 664 (D): C 177.559 177.559 178.052 -0.493 RESID 664 (D): CA 56.307 56.307 57.156 -0.849 RESID 664 (D): CB 40.890 40.890 40.307 0.583 RESID 664 (D): H 8.437 8.437 8.608 -0.171 RESID 665 (S): N 113.890 113.890 114.080 -0.190 RESID 665 (S): HA 4.348 4.348 4.432 -0.084 RESID 665 (S): C 175.610 175.610 175.922 -0.312 RESID 665 (S): CA 59.988 59.988 59.701 0.287 RESID 665 (S): CB 63.470 63.470 63.938 -0.468 RESID 665 (S): H 7.894 7.894 8.323 -0.429 RESID 666 (W): N 122.515 122.515 122.368 0.147 RESID 666 (W): HA 4.480 4.480 4.141 0.339 RESID 666 (W): C 177.235 177.235 177.325 -0.090 RESID 666 (W): CA 59.020 59.020 59.907 -0.887 RESID 666 (W): CB 29.438 29.438 29.585 -0.147 RESID 666 (W): H 8.038 8.038 8.142 -0.104 RESID 667 (K): N 118.444 118.444 119.104 -0.660 RESID 667 (K): HA 3.917 3.917 3.948 -0.031 RESID 667 (K): C 177.985 177.985 178.388 -0.403 RESID 667 (K): CA 59.486 59.486 60.026 -0.541 RESID 667 (K): CB 32.300 32.300 32.002 0.298 RESID 667 (K): H 7.882 7.882 8.781 -0.899 RESID 668 (N): N 116.413 116.413 116.801 -0.388 RESID 668 (N): HA 4.628 4.628 4.517 0.111 RESID 668 (N): C 177.013 177.013 177.343 -0.330 RESID 668 (N): CA 55.039 55.039 55.727 -0.688 RESID 668 (N): CB 38.297 38.297 38.055 0.242 RESID 668 (N): H 8.045 8.045 7.600 0.445 RESID 669 (L): N 120.829 120.829 121.436 -0.607 RESID 669 (L): HA 4.024 4.024 3.525 0.499 RESID 669 (L): C 177.559 177.559 178.085 -0.526 RESID 669 (L): CA 57.941 57.941 57.607 0.334 RESID 669 (L): CB 42.156 42.156 41.621 0.535 RESID 669 (L): H 7.804 7.804 7.548 0.256 RESID 670 (W): N 117.321 117.321 117.454 -0.133 RESID 670 (W): HA 4.544 4.544 4.464 0.080 RESID 670 (W): C 177.194 177.194 177.720 -0.526 RESID 670 (W): CA 59.003 59.003 58.801 0.202 RESID 670 (W): CB 29.714 29.714 29.633 0.081 RESID 670 (W): H 7.887 7.887 8.038 -0.151 RESID 671 (N): N 115.549 115.549 115.183 0.366 RESID 671 (N): HA 4.550 4.550 4.779 -0.229 RESID 671 (N): C 176.520 176.520 176.822 -0.302 RESID 671 (N): CA 55.017 55.017 54.721 0.296 RESID 671 (N): CB 38.658 38.658 38.887 -0.229 RESID 671 (N): H 7.968 7.968 7.870 0.098 RESID 672 (W): N 120.350 120.350 120.452 -0.102 RESID 672 (W): HA 4.392 4.392 4.193 0.199 RESID 672 (W): C 176.592 176.592 177.224 -0.632 RESID 672 (W): CA 59.356 59.356 61.003 -1.647 RESID 672 (W): CB 29.446 29.446 28.890 0.556 RESID 672 (W): H 8.013 8.013 7.512 0.501 RESID 673 (F): N 117.559 117.559 117.183 0.376 RESID 673 (F): HA 4.259 4.259 4.482 -0.223 RESID 673 (F): C 175.068 175.068 176.040 -0.972 RESID 673 (F): CA 58.863 58.863 58.213 0.650 RESID 673 (F): CB 39.298 39.298 36.695 2.603 RESID 673 (F): H 7.881 7.881 7.637 0.244 RESID 674 (N): N 118.329 118.329 124.302 -5.973 RESID 674 (N): HA 4.569 4.569 4.948 -0.379 RESID 674 (N): C 175.956 175.956 176.026 -0.070 RESID 674 (N): CA 53.378 53.378 52.934 0.444 RESID 674 (N): CB 38.420 38.420 37.626 0.794 RESID 674 (N): H 7.750 7.750 8.712 -0.962 RESID 675 (I): N 119.444 119.444 122.422 -2.978 RESID 675 (I): HA 3.727 3.727 3.768 -0.040 RESID 675 (I): C 176.638 176.638 177.237 -0.599 RESID 675 (I): CA 63.104 63.104 64.815 -1.711 RESID 675 (I): CB 38.280 38.280 37.769 0.511 RESID 675 (I): H 8.015 8.015 7.858 0.157 RESID 676 (T): N 114.109 114.109 114.099 0.010 RESID 676 (T): HA 3.913 3.913 3.983 -0.070 RESID 676 (T): C 175.587 175.587 176.190 -0.603 RESID 676 (T): CA 65.121 65.121 65.923 -0.802 RESID 676 (T): CB 68.794 68.794 68.085 0.709 RESID 676 (T): H 7.889 7.889 8.606 -0.717 RESID 677 (N): N 118.858 118.858 118.137 0.721 RESID 677 (N): HA 4.580 4.580 4.940 -0.360 RESID 677 (N): C 176.077 176.077 177.587 -1.510 RESID 677 (N): CA 54.605 54.605 55.057 -0.452 RESID 677 (N): CB 38.308 38.308 38.722 -0.414 RESID 677 (N): H 7.862 7.862 7.804 0.058 RESID 678 (W): N 119.189 119.189 122.501 -3.312 RESID 678 (W): HA 4.617 4.617 4.667 -0.050 RESID 678 (W): C 176.898 176.898 178.162 -1.264 RESID 678 (W): CA 58.582 58.582 61.233 -2.651 RESID 678 (W): CB 29.597 29.597 29.899 -0.302 RESID 678 (W): H 7.795 7.795 8.433 -0.638 RESID 679 (L): N 117.805 117.805 119.162 -1.357 RESID 679 (L): HA 4.023 4.023 4.163 -0.140 RESID 679 (L): C 177.463 177.463 178.081 -0.618 RESID 679 (L): CA 56.776 56.776 57.022 -0.246 RESID 679 (L): CB 41.775 41.775 40.979 0.796 RESID 679 (L): H 7.753 7.753 7.989 -0.236 RESID 680 (W): N 117.351 117.351 120.072 -2.721 RESID 680 (W): HA 4.332 4.332 4.176 0.156 RESID 680 (W): C 176.369 176.369 177.874 -1.505 RESID 680 (W): CA 58.967 58.967 60.818 -1.851 RESID 680 (W): CB 29.189 29.189 28.948 0.241 RESID 680 (W): H 7.542 7.542 7.648 -0.106 RESID 681 (Y): N 116.232 116.232 115.238 0.994 RESID 681 (Y): HA 4.135 4.135 4.419 -0.284 RESID 681 (Y): C 175.623 175.623 177.067 -1.444 RESID 681 (Y): CA 59.749 59.749 60.266 -0.517 RESID 681 (Y): CB 39.096 39.096 38.421 0.675 RESID 681 (Y): H 7.453 7.453 7.228 0.225 RESID 682 (I): N 115.034 115.034 113.420 1.614 RESID 682 (I): HA 4.185 4.185 4.478 -0.293 RESID 682 (I): C 174.299 174.299 176.213 -1.914 RESID 682 (I): CA 61.161 61.161 60.687 0.474 RESID 682 (I): CB 38.786 38.786 38.875 -0.089 RESID 682 (I): H 7.477 7.477 7.795 -0.318 N HA C CA CB H RESID 659 (D): 1.361 0.021 -0.349 -0.171 -0.239 0.097 RESID 660 (L): 4.724 -0.184 -0.893 0.499 -0.057 0.243 RESID 661 (L): -0.589 -0.236 0.257 0.834 0.461 0.208 RESID 662 (A): 0.559 0.176 -0.705 -0.220 0.579 0.238 RESID 663 (L): -5.099 0.168 -0.395 -1.180 0.293 -0.696 RESID 664 (D): -0.416 -0.047 -0.493 -0.849 0.583 -0.171 RESID 665 (S): -0.190 -0.084 -0.312 0.287 -0.468 -0.429 RESID 666 (W): 0.147 0.339 -0.090 -0.887 -0.147 -0.104 RESID 667 (K): -0.660 -0.031 -0.403 -0.541 0.298 -0.899 RESID 668 (N): -0.388 0.111 -0.330 -0.688 0.242 0.445 RESID 669 (L): -0.607 0.499 -0.526 0.334 0.535 0.256 RESID 670 (W): -0.133 0.080 -0.526 0.202 0.081 -0.151 RESID 671 (N): 0.366 -0.229 -0.302 0.296 -0.229 0.098 RESID 672 (W): -0.102 0.199 -0.632 -1.647 0.556 0.501 RESID 673 (F): 0.376 -0.223 -0.972 0.650 2.603 0.244 RESID 674 (N): -5.973 -0.379 -0.070 0.444 0.794 -0.962 RESID 675 (I): -2.978 -0.040 -0.599 -1.711 0.511 0.157 RESID 676 (T): 0.010 -0.070 -0.603 -0.802 0.709 -0.717 RESID 677 (N): 0.721 -0.360 -1.510 -0.452 -0.414 0.058 RESID 678 (W): -3.312 -0.050 -1.264 -2.651 -0.302 -0.638 RESID 679 (L): -1.357 -0.140 -0.618 -0.246 0.796 -0.236 RESID 680 (W): -2.721 0.156 -1.505 -1.851 0.241 -0.106 RESID 681 (Y): 0.994 -0.284 -1.444 -0.517 0.675 0.225 RESID 682 (I): 1.614 -0.293 -1.914 0.474 -0.089 -0.318 DATA CS_STAT_INFO N RMS: 2.247 ppm Count: 24 Average Difference: 0.569 +/- 2.221 ppm DATA CS_STAT_INFO HA RMS: 0.223 ppm Count: 25 Average Difference: 0.046 +/- 0.222 ppm DATA CS_STAT_INFO C RMS: 0.833 ppm Count: 25 Average Difference: 0.635 +/- 0.550 ppm DATA CS_STAT_INFO CA RMS: 0.981 ppm Count: 25 Average Difference: 0.377 +/- 0.925 ppm DATA CS_STAT_INFO CB RMS: 0.712 ppm Count: 25 Average Difference: -0.280 +/- 0.668 ppm DATA CS_STAT_INFO HN RMS: 0.427 ppm Count: 24 Average Difference: 0.111 +/- 0.422 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 658 (K): HA 4.273 4.273 4.541 -0.268 RESID 658 (K): C 175.560 175.560 175.394 0.166 RESID 658 (K): CA 56.733 56.733 56.467 0.267 RESID 658 (K): CB 32.982 32.982 33.161 -0.179 RESID 659 (D): N 121.529 121.529 122.537 -1.008 RESID 659 (D): HA 4.586 4.586 4.587 -0.001 RESID 659 (D): C 176.458 176.458 178.361 -1.903 RESID 659 (D): CA 54.219 54.219 54.225 -0.006 RESID 659 (D): CB 41.324 41.324 41.673 -0.349 RESID 659 (D): H 8.329 8.329 8.383 -0.054 RESID 660 (L): N 123.060 123.060 121.168 1.892 RESID 660 (L): HA 4.194 4.194 4.277 -0.083 RESID 660 (L): C 177.101 177.101 177.789 -0.688 RESID 660 (L): CA 56.564 56.564 56.152 0.412 RESID 660 (L): CB 42.489 42.489 42.348 0.141 RESID 660 (L): H 8.490 8.490 8.276 0.214 RESID 661 (L): N 118.573 118.573 119.406 -0.833 RESID 661 (L): HA 4.349 4.349 4.418 -0.069 RESID 661 (L): C 176.328 176.328 176.152 0.176 RESID 661 (L): CA 54.819 54.819 54.196 0.624 RESID 661 (L): CB 41.778 41.778 39.859 1.919 RESID 661 (L): H 8.114 8.114 8.069 0.045 RESID 662 (A): N 122.836 122.836 123.058 -0.222 RESID 662 (A): HA 4.405 4.405 4.209 0.196 RESID 662 (A): C 177.949 177.949 178.142 -0.193 RESID 662 (A): CA 52.137 52.137 52.367 -0.230 RESID 662 (A): CB 19.423 19.423 18.588 0.835 RESID 662 (A): H 7.849 7.849 7.551 0.298 RESID 663 (L): N 121.289 121.289 125.808 -4.519 RESID 663 (L): HA 4.185 4.185 3.892 0.293 RESID 663 (L): C 177.903 177.903 178.062 -0.159 RESID 663 (L): CA 56.657 56.657 57.730 -1.073 RESID 663 (L): CB 41.945 41.945 41.596 0.349 RESID 663 (L): H 8.302 8.302 8.717 -0.415 RESID 664 (D): N 118.100 118.100 118.076 0.024 RESID 664 (D): HA 4.419 4.419 4.502 -0.083 RESID 664 (D): C 177.559 177.559 177.960 -0.401 RESID 664 (D): CA 56.307 56.307 57.054 -0.747 RESID 664 (D): CB 40.890 40.890 40.322 0.568 RESID 664 (D): H 8.437 8.437 8.572 -0.135 RESID 665 (S): N 113.890 113.890 113.982 -0.092 RESID 665 (S): HA 4.348 4.348 4.460 -0.112 RESID 665 (S): C 175.610 175.610 176.579 -0.969 RESID 665 (S): CA 59.988 59.988 59.500 0.488 RESID 665 (S): CB 63.470 63.470 63.823 -0.353 RESID 665 (S): H 7.894 7.894 8.125 -0.231 RESID 666 (W): N 122.515 122.515 123.890 -1.375 RESID 666 (W): HA 4.480 4.480 4.072 0.408 RESID 666 (W): C 177.235 177.235 177.416 -0.181 RESID 666 (W): CA 59.020 59.020 60.928 -1.908 RESID 666 (W): CB 29.438 29.438 29.266 0.172 RESID 666 (W): H 8.038 8.038 8.569 -0.531 RESID 667 (K): N 118.444 118.444 118.786 -0.342 RESID 667 (K): HA 3.917 3.917 3.945 -0.028 RESID 667 (K): C 177.985 177.985 178.821 -0.836 RESID 667 (K): CA 59.486 59.486 59.834 -0.348 RESID 667 (K): CB 32.300 32.300 31.987 0.313 RESID 667 (K): H 7.882 7.882 8.069 -0.187 RESID 668 (N): N 116.413 116.413 117.951 -1.538 RESID 668 (N): HA 4.628 4.628 4.518 0.110 RESID 668 (N): C 177.013 177.013 177.414 -0.401 RESID 668 (N): CA 55.039 55.039 55.819 -0.780 RESID 668 (N): CB 38.297 38.297 38.278 0.019 RESID 668 (N): H 8.045 8.045 7.541 0.504 RESID 669 (L): N 120.829 120.829 121.821 -0.992 RESID 669 (L): HA 4.024 4.024 3.428 0.596 RESID 669 (L): C 177.559 177.559 177.958 -0.399 RESID 669 (L): CA 57.941 57.941 57.765 0.176 RESID 669 (L): CB 42.156 42.156 41.519 0.637 RESID 669 (L): H 7.804 7.804 7.536 0.268 RESID 670 (W): N 117.321 117.321 117.408 -0.087 RESID 670 (W): HA 4.544 4.544 4.501 0.043 RESID 670 (W): C 177.194 177.194 177.580 -0.386 RESID 670 (W): CA 59.003 59.003 58.627 0.376 RESID 670 (W): CB 29.714 29.714 29.559 0.155 RESID 670 (W): H 7.887 7.887 7.901 -0.014 RESID 671 (N): N 115.549 115.549 114.929 0.620 RESID 671 (N): HA 4.550 4.550 4.818 -0.268 RESID 671 (N): C 176.520 176.520 176.238 0.282 RESID 671 (N): CA 55.017 55.017 54.708 0.309 RESID 671 (N): CB 38.658 38.658 38.750 -0.092 RESID 671 (N): H 7.968 7.968 7.862 0.106 RESID 672 (W): N 120.350 120.350 119.434 0.916 RESID 672 (W): HA 4.392 4.392 4.228 0.164 RESID 672 (W): C 176.592 176.592 177.664 -1.072 RESID 672 (W): CA 59.356 59.356 60.149 -0.793 RESID 672 (W): CB 29.446 29.446 29.192 0.254 RESID 672 (W): H 8.013 8.013 7.549 0.464 RESID 673 (F): N 117.559 117.559 116.752 0.807 RESID 673 (F): HA 4.259 4.259 4.347 -0.088 RESID 673 (F): C 175.068 175.068 176.537 -1.469 RESID 673 (F): CA 58.863 58.863 58.840 0.023 RESID 673 (F): CB 39.298 39.298 37.319 1.979 RESID 673 (F): H 7.881 7.881 7.598 0.283 RESID 674 (N): N 118.329 118.329 124.928 -6.599 RESID 674 (N): HA 4.569 4.569 4.968 -0.399 RESID 674 (N): C 175.956 175.956 175.801 0.155 RESID 674 (N): CA 53.378 53.378 51.523 1.855 RESID 674 (N): CB 38.420 38.420 37.448 0.972 RESID 674 (N): H 7.750 7.750 8.634 -0.884 RESID 675 (I): N 119.444 119.444 121.076 -1.632 RESID 675 (I): HA 3.727 3.727 3.640 0.087 RESID 675 (I): C 176.638 176.638 177.680 -1.042 RESID 675 (I): CA 63.104 63.104 64.621 -1.517 RESID 675 (I): CB 38.280 38.280 37.991 0.289 RESID 675 (I): H 8.015 8.015 7.699 0.316 RESID 676 (T): N 114.109 114.109 113.984 0.125 RESID 676 (T): HA 3.913 3.913 4.271 -0.358 RESID 676 (T): C 175.587 175.587 175.566 0.021 RESID 676 (T): CA 65.121 65.121 66.185 -1.064 RESID 676 (T): CB 68.794 68.794 68.652 0.142 RESID 676 (T): H 7.889 7.889 8.342 -0.453 RESID 677 (N): N 118.858 118.858 119.728 -0.870 RESID 677 (N): HA 4.580 4.580 4.792 -0.212 RESID 677 (N): C 176.077 176.077 177.990 -1.913 RESID 677 (N): CA 54.605 54.605 56.052 -1.447 RESID 677 (N): CB 38.308 38.308 39.371 -1.063 RESID 677 (N): H 7.862 7.862 8.427 -0.565 RESID 678 (W): N 119.189 119.189 120.271 -1.082 RESID 678 (W): HA 4.617 4.617 4.847 -0.230 RESID 678 (W): C 176.898 176.898 177.812 -0.914 RESID 678 (W): CA 58.582 58.582 59.523 -0.941 RESID 678 (W): CB 29.597 29.597 28.223 1.374 RESID 678 (W): H 7.795 7.795 8.338 -0.543 RESID 679 (L): N 117.805 117.805 120.685 -2.880 RESID 679 (L): HA 4.023 4.023 3.252 0.771 RESID 679 (L): C 177.463 177.463 178.564 -1.101 RESID 679 (L): CA 56.776 56.776 55.891 0.885 RESID 679 (L): CB 41.775 41.775 41.226 0.549 RESID 679 (L): H 7.753 7.753 7.468 0.285 RESID 680 (W): N 117.351 117.351 121.683 -4.332 RESID 680 (W): HA 4.332 4.332 4.265 0.067 RESID 680 (W): C 176.369 176.369 177.288 -0.919 RESID 680 (W): CA 58.967 58.967 59.962 -0.994 RESID 680 (W): CB 29.189 29.189 27.729 1.460 RESID 680 (W): H 7.542 7.542 8.201 -0.659 RESID 681 (Y): N 116.232 116.232 119.431 -3.199 RESID 681 (Y): HA 4.135 4.135 3.419 0.716 RESID 681 (Y): C 175.623 175.623 175.324 0.299 RESID 681 (Y): CA 59.749 59.749 58.621 1.128 RESID 681 (Y): CB 39.096 39.096 37.987 1.109 RESID 681 (Y): H 7.453 7.453 6.992 0.461 RESID 682 (I): N 115.034 115.034 115.157 -0.123 RESID 682 (I): HA 4.185 4.185 3.771 0.414 RESID 682 (I): C 174.299 174.299 176.614 -2.315 RESID 682 (I): CA 61.161 61.161 60.431 0.730 RESID 682 (I): CB 38.786 38.786 38.022 0.764 RESID 682 (I): H 7.477 7.477 7.266 0.211 N HA C CA CB H RESID 659 (D): -1.008 -0.001 -1.903 -0.006 -0.349 -0.054 RESID 660 (L): 1.892 -0.083 -0.688 0.412 0.141 0.214 RESID 661 (L): -0.833 -0.069 0.176 0.624 1.919 0.045 RESID 662 (A): -0.222 0.196 -0.193 -0.230 0.835 0.298 RESID 663 (L): -4.519 0.293 -0.159 -1.073 0.349 -0.415 RESID 664 (D): 0.024 -0.083 -0.401 -0.747 0.568 -0.135 RESID 665 (S): -0.092 -0.112 -0.969 0.488 -0.353 -0.231 RESID 666 (W): -1.375 0.408 -0.181 -1.908 0.172 -0.531 RESID 667 (K): -0.342 -0.028 -0.836 -0.348 0.313 -0.187 RESID 668 (N): -1.538 0.110 -0.401 -0.780 0.019 0.504 RESID 669 (L): -0.992 0.596 -0.399 0.176 0.637 0.268 RESID 670 (W): -0.087 0.043 -0.386 0.376 0.155 -0.014 RESID 671 (N): 0.620 -0.268 0.282 0.309 -0.092 0.106 RESID 672 (W): 0.916 0.164 -1.072 -0.793 0.254 0.464 RESID 673 (F): 0.807 -0.088 -1.469 0.023 1.979 0.283 RESID 674 (N): -6.599 -0.399 0.155 1.855 0.972 -0.884 RESID 675 (I): -1.632 0.087 -1.042 -1.517 0.289 0.316 RESID 676 (T): 0.125 -0.358 0.021 -1.064 0.142 -0.453 RESID 677 (N): -0.870 -0.212 -1.913 -1.447 -1.063 -0.565 RESID 678 (W): -1.082 -0.230 -0.914 -0.941 1.374 -0.543 RESID 679 (L): -2.880 0.771 -1.101 0.885 0.549 0.285 RESID 680 (W): -4.332 0.067 -0.919 -0.994 1.460 -0.659 RESID 681 (Y): -3.199 0.716 0.299 1.128 1.109 0.461 RESID 682 (I): -0.123 0.414 -2.315 0.730 0.764 0.211 DATA CS_STAT_INFO N RMS: 2.222 ppm Count: 24 Average Difference: 1.139 +/- 1.949 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 25 Average Difference: -0.067 +/- 0.319 ppm DATA CS_STAT_INFO C RMS: 0.959 ppm Count: 25 Average Difference: 0.646 +/- 0.724 ppm DATA CS_STAT_INFO CA RMS: 0.924 ppm Count: 25 Average Difference: 0.183 +/- 0.924 ppm DATA CS_STAT_INFO CB RMS: 0.848 ppm Count: 25 Average Difference: -0.479 +/- 0.715 ppm DATA CS_STAT_INFO HN RMS: 0.398 ppm Count: 24 Average Difference: 0.051 +/- 0.404 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 658 (K): HA 4.273 4.273 4.482 -0.209 RESID 658 (K): C 175.560 175.560 174.828 0.732 RESID 658 (K): CA 56.733 56.733 55.468 1.266 RESID 658 (K): CB 32.982 32.982 34.223 -1.241 RESID 659 (D): N 121.529 121.529 121.737 -0.208 RESID 659 (D): HA 4.586 4.586 4.725 -0.139 RESID 659 (D): C 176.458 176.458 177.229 -0.771 RESID 659 (D): CA 54.219 54.219 53.664 0.555 RESID 659 (D): CB 41.324 41.324 41.865 -0.541 RESID 659 (D): H 8.329 8.329 8.435 -0.106 RESID 660 (L): N 123.060 123.060 119.809 3.251 RESID 660 (L): HA 4.194 4.194 4.362 -0.168 RESID 660 (L): C 177.101 177.101 178.171 -1.070 RESID 660 (L): CA 56.564 56.564 56.191 0.373 RESID 660 (L): CB 42.489 42.489 42.301 0.188 RESID 660 (L): H 8.490 8.490 8.238 0.252 RESID 661 (L): N 118.573 118.573 118.461 0.112 RESID 661 (L): HA 4.349 4.349 4.368 -0.019 RESID 661 (L): C 176.328 176.328 176.067 0.261 RESID 661 (L): CA 54.819 54.819 54.209 0.610 RESID 661 (L): CB 41.778 41.778 40.668 1.110 RESID 661 (L): H 8.114 8.114 8.127 -0.013 RESID 662 (A): N 122.836 122.836 122.387 0.449 RESID 662 (A): HA 4.405 4.405 4.223 0.182 RESID 662 (A): C 177.949 177.949 178.419 -0.470 RESID 662 (A): CA 52.137 52.137 52.273 -0.136 RESID 662 (A): CB 19.423 19.423 18.596 0.827 RESID 662 (A): H 7.849 7.849 7.659 0.190 RESID 663 (L): N 121.289 121.289 124.925 -3.636 RESID 663 (L): HA 4.185 4.185 4.011 0.174 RESID 663 (L): C 177.903 177.903 178.326 -0.423 RESID 663 (L): CA 56.657 56.657 58.032 -1.375 RESID 663 (L): CB 41.945 41.945 41.357 0.588 RESID 663 (L): H 8.302 8.302 8.410 -0.108 RESID 664 (D): N 118.100 118.100 118.996 -0.896 RESID 664 (D): HA 4.419 4.419 4.515 -0.096 RESID 664 (D): C 177.559 177.559 177.942 -0.383 RESID 664 (D): CA 56.307 56.307 57.206 -0.899 RESID 664 (D): CB 40.890 40.890 40.390 0.500 RESID 664 (D): H 8.437 8.437 8.716 -0.279 RESID 665 (S): N 113.890 113.890 114.958 -1.068 RESID 665 (S): HA 4.348 4.348 4.461 -0.113 RESID 665 (S): C 175.610 175.610 175.950 -0.340 RESID 665 (S): CA 59.988 59.988 60.573 -0.585 RESID 665 (S): CB 63.470 63.470 63.670 -0.200 RESID 665 (S): H 7.894 7.894 8.180 -0.286 RESID 666 (W): N 122.515 122.515 123.473 -0.958 RESID 666 (W): HA 4.480 4.480 4.117 0.363 RESID 666 (W): C 177.235 177.235 177.689 -0.454 RESID 666 (W): CA 59.020 59.020 60.438 -1.418 RESID 666 (W): CB 29.438 29.438 29.301 0.137 RESID 666 (W): H 8.038 8.038 8.533 -0.495 RESID 667 (K): N 118.444 118.444 119.339 -0.895 RESID 667 (K): HA 3.917 3.917 3.966 -0.049 RESID 667 (K): C 177.985 177.985 178.578 -0.593 RESID 667 (K): CA 59.486 59.486 59.618 -0.132 RESID 667 (K): CB 32.300 32.300 31.650 0.650 RESID 667 (K): H 7.882 7.882 8.200 -0.318 RESID 668 (N): N 116.413 116.413 117.550 -1.137 RESID 668 (N): HA 4.628 4.628 4.637 -0.009 RESID 668 (N): C 177.013 177.013 177.481 -0.468 RESID 668 (N): CA 55.039 55.039 55.857 -0.818 RESID 668 (N): CB 38.297 38.297 38.511 -0.214 RESID 668 (N): H 8.045 8.045 7.511 0.534 RESID 669 (L): N 120.829 120.829 121.076 -0.247 RESID 669 (L): HA 4.024 4.024 3.621 0.403 RESID 669 (L): C 177.559 177.559 177.491 0.068 RESID 669 (L): CA 57.941 57.941 57.143 0.798 RESID 669 (L): CB 42.156 42.156 41.821 0.335 RESID 669 (L): H 7.804 7.804 7.794 0.010 RESID 670 (W): N 117.321 117.321 118.539 -1.218 RESID 670 (W): HA 4.544 4.544 4.441 0.103 RESID 670 (W): C 177.194 177.194 177.291 -0.097 RESID 670 (W): CA 59.003 59.003 58.780 0.223 RESID 670 (W): CB 29.714 29.714 29.785 -0.071 RESID 670 (W): H 7.887 7.887 7.855 0.032 RESID 671 (N): N 115.549 115.549 115.078 0.471 RESID 671 (N): HA 4.550 4.550 4.715 -0.165 RESID 671 (N): C 176.520 176.520 176.354 0.166 RESID 671 (N): CA 55.017 55.017 54.481 0.535 RESID 671 (N): CB 38.658 38.658 38.528 0.130 RESID 671 (N): H 7.968 7.968 7.938 0.030 RESID 672 (W): N 120.350 120.350 120.960 -0.610 RESID 672 (W): HA 4.392 4.392 4.268 0.124 RESID 672 (W): C 176.592 176.592 177.026 -0.434 RESID 672 (W): CA 59.356 59.356 60.039 -0.684 RESID 672 (W): CB 29.446 29.446 28.999 0.447 RESID 672 (W): H 8.013 8.013 7.340 0.673 RESID 673 (F): N 117.559 117.559 115.161 2.398 RESID 673 (F): HA 4.259 4.259 4.504 -0.245 RESID 673 (F): C 175.068 175.068 176.476 -1.408 RESID 673 (F): CA 58.863 58.863 58.427 0.436 RESID 673 (F): CB 39.298 39.298 39.114 0.184 RESID 673 (F): H 7.881 7.881 7.556 0.325 RESID 674 (N): N 118.329 118.329 121.549 -3.220 RESID 674 (N): HA 4.569 4.569 4.893 -0.324 RESID 674 (N): C 175.956 175.956 175.966 -0.010 RESID 674 (N): CA 53.378 53.378 52.422 0.956 RESID 674 (N): CB 38.420 38.420 37.797 0.623 RESID 674 (N): H 7.750 7.750 8.958 -1.208 RESID 675 (I): N 119.444 119.444 120.155 -0.711 RESID 675 (I): HA 3.727 3.727 3.974 -0.247 RESID 675 (I): C 176.638 176.638 177.716 -1.078 RESID 675 (I): CA 63.104 63.104 63.097 0.007 RESID 675 (I): CB 38.280 38.280 37.070 1.210 RESID 675 (I): H 8.015 8.015 7.613 0.402 RESID 676 (T): N 114.109 114.109 116.002 -1.893 RESID 676 (T): HA 3.913 3.913 4.003 -0.090 RESID 676 (T): C 175.587 175.587 175.722 -0.135 RESID 676 (T): CA 65.121 65.121 66.625 -1.504 RESID 676 (T): CB 68.794 68.794 68.322 0.472 RESID 676 (T): H 7.889 7.889 8.632 -0.743 RESID 677 (N): N 118.858 118.858 118.208 0.650 RESID 677 (N): HA 4.580 4.580 4.605 -0.025 RESID 677 (N): C 176.077 176.077 176.202 -0.125 RESID 677 (N): CA 54.605 54.605 54.706 -0.101 RESID 677 (N): CB 38.308 38.308 38.828 -0.520 RESID 677 (N): H 7.862 7.862 7.797 0.065 RESID 678 (W): N 119.189 119.189 119.933 -0.744 RESID 678 (W): HA 4.617 4.617 4.887 -0.270 RESID 678 (W): C 176.898 176.898 178.273 -1.375 RESID 678 (W): CA 58.582 58.582 60.358 -1.776 RESID 678 (W): CB 29.597 29.597 30.719 -1.122 RESID 678 (W): H 7.795 7.795 8.338 -0.543 RESID 679 (L): N 117.805 117.805 119.273 -1.468 RESID 679 (L): HA 4.023 4.023 4.271 -0.248 RESID 679 (L): C 177.463 177.463 178.096 -0.633 RESID 679 (L): CA 56.776 56.776 57.466 -0.690 RESID 679 (L): CB 41.775 41.775 41.329 0.446 RESID 679 (L): H 7.753 7.753 8.251 -0.498 RESID 680 (W): N 117.351 117.351 120.688 -3.337 RESID 680 (W): HA 4.332 4.332 4.373 -0.041 RESID 680 (W): C 176.369 176.369 176.509 -0.140 RESID 680 (W): CA 58.967 58.967 59.253 -0.286 RESID 680 (W): CB 29.189 29.189 28.212 0.977 RESID 680 (W): H 7.542 7.542 8.347 -0.805 RESID 681 (Y): N 116.232 116.232 120.047 -3.815 RESID 681 (Y): HA 4.135 4.135 3.890 0.245 RESID 681 (Y): C 175.623 175.623 175.281 0.342 RESID 681 (Y): CA 59.749 59.749 58.560 1.189 RESID 681 (Y): CB 39.096 39.096 38.578 0.518 RESID 681 (Y): H 7.453 7.453 7.480 -0.027 RESID 682 (I): N 115.034 115.034 114.741 0.293 RESID 682 (I): HA 4.185 4.185 3.809 0.376 RESID 682 (I): C 174.299 174.299 175.817 -1.518 RESID 682 (I): CA 61.161 61.161 60.167 0.994 RESID 682 (I): CB 38.786 38.786 38.426 0.360 RESID 682 (I): H 7.477 7.477 6.880 0.597 N HA C CA CB H RESID 659 (D): -0.208 -0.139 -0.771 0.555 -0.541 -0.106 RESID 660 (L): 3.251 -0.168 -1.070 0.373 0.188 0.252 RESID 661 (L): 0.112 -0.019 0.261 0.610 1.110 -0.013 RESID 662 (A): 0.449 0.182 -0.470 -0.136 0.827 0.190 RESID 663 (L): -3.636 0.174 -0.423 -1.375 0.588 -0.108 RESID 664 (D): -0.896 -0.096 -0.383 -0.899 0.500 -0.279 RESID 665 (S): -1.068 -0.113 -0.340 -0.585 -0.200 -0.286 RESID 666 (W): -0.958 0.363 -0.454 -1.418 0.137 -0.495 RESID 667 (K): -0.895 -0.049 -0.593 -0.132 0.650 -0.318 RESID 668 (N): -1.137 -0.009 -0.468 -0.818 -0.214 0.534 RESID 669 (L): -0.247 0.403 0.068 0.798 0.335 0.010 RESID 670 (W): -1.218 0.103 -0.097 0.223 -0.071 0.032 RESID 671 (N): 0.471 -0.165 0.166 0.535 0.130 0.030 RESID 672 (W): -0.610 0.124 -0.434 -0.684 0.447 0.673 RESID 673 (F): 2.398 -0.245 -1.408 0.436 0.184 0.325 RESID 674 (N): -3.220 -0.324 -0.010 0.956 0.623 -1.208 RESID 675 (I): -0.711 -0.247 -1.078 0.007 1.210 0.402 RESID 676 (T): -1.893 -0.090 -0.135 -1.504 0.472 -0.743 RESID 677 (N): 0.650 -0.025 -0.125 -0.101 -0.520 0.065 RESID 678 (W): -0.744 -0.270 -1.375 -1.776 -1.122 -0.543 RESID 679 (L): -1.468 -0.248 -0.633 -0.690 0.446 -0.498 RESID 680 (W): -3.337 -0.041 -0.140 -0.286 0.977 -0.805 RESID 681 (Y): -3.815 0.245 0.342 1.189 0.518 -0.027 RESID 682 (I): 0.293 0.376 -1.518 0.994 0.360 0.597 DATA CS_STAT_INFO N RMS: 1.829 ppm Count: 24 Average Difference: 0.768 +/- 1.695 ppm DATA CS_STAT_INFO HA RMS: 0.210 ppm Count: 25 Average Difference: 0.020 +/- 0.213 ppm DATA CS_STAT_INFO C RMS: 0.691 ppm Count: 25 Average Difference: 0.414 +/- 0.564 ppm DATA CS_STAT_INFO CA RMS: 0.874 ppm Count: 25 Average Difference: 0.098 +/- 0.887 ppm DATA CS_STAT_INFO CB RMS: 0.646 ppm Count: 25 Average Difference: -0.232 +/- 0.615 ppm DATA CS_STAT_INFO HN RMS: 0.465 ppm Count: 24 Average Difference: 0.097 +/- 0.465 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 658 (K): HA 4.273 4.273 4.041 0.232 RESID 658 (K): C 175.560 175.560 175.533 0.027 RESID 658 (K): CA 56.733 56.733 57.005 -0.272 RESID 658 (K): CB 32.982 32.982 32.476 0.506 RESID 659 (D): N 121.529 121.529 119.247 2.282 RESID 659 (D): HA 4.586 4.586 4.601 -0.015 RESID 659 (D): C 176.458 176.458 177.974 -1.516 RESID 659 (D): CA 54.219 54.219 54.637 -0.418 RESID 659 (D): CB 41.324 41.324 41.250 0.074 RESID 659 (D): H 8.329 8.329 8.280 0.049 RESID 660 (L): N 123.060 123.060 120.707 2.353 RESID 660 (L): HA 4.194 4.194 4.363 -0.169 RESID 660 (L): C 177.101 177.101 177.927 -0.826 RESID 660 (L): CA 56.564 56.564 56.329 0.235 RESID 660 (L): CB 42.489 42.489 42.507 -0.018 RESID 660 (L): H 8.490 8.490 8.312 0.178 RESID 661 (L): N 118.573 118.573 119.738 -1.165 RESID 661 (L): HA 4.349 4.349 4.423 -0.074 RESID 661 (L): C 176.328 176.328 176.248 0.080 RESID 661 (L): CA 54.819 54.819 54.342 0.477 RESID 661 (L): CB 41.778 41.778 40.051 1.727 RESID 661 (L): H 8.114 8.114 8.121 -0.007 RESID 662 (A): N 122.836 122.836 122.716 0.120 RESID 662 (A): HA 4.405 4.405 4.230 0.175 RESID 662 (A): C 177.949 177.949 178.283 -0.334 RESID 662 (A): CA 52.137 52.137 52.249 -0.112 RESID 662 (A): CB 19.423 19.423 18.698 0.726 RESID 662 (A): H 7.849 7.849 7.755 0.094 RESID 663 (L): N 121.289 121.289 124.489 -3.200 RESID 663 (L): HA 4.185 4.185 4.014 0.171 RESID 663 (L): C 177.903 177.903 178.214 -0.311 RESID 663 (L): CA 56.657 56.657 57.896 -1.239 RESID 663 (L): CB 41.945 41.945 41.271 0.674 RESID 663 (L): H 8.302 8.302 8.410 -0.108 RESID 664 (D): N 118.100 118.100 118.646 -0.546 RESID 664 (D): HA 4.419 4.419 4.512 -0.093 RESID 664 (D): C 177.559 177.559 178.115 -0.556 RESID 664 (D): CA 56.307 56.307 57.246 -0.939 RESID 664 (D): CB 40.890 40.890 40.385 0.505 RESID 664 (D): H 8.437 8.437 8.737 -0.300 RESID 665 (S): N 113.890 113.890 114.012 -0.122 RESID 665 (S): HA 4.348 4.348 4.424 -0.076 RESID 665 (S): C 175.610 175.610 176.383 -0.773 RESID 665 (S): CA 59.988 59.988 59.916 0.072 RESID 665 (S): CB 63.470 63.470 63.910 -0.440 RESID 665 (S): H 7.894 7.894 8.111 -0.217 RESID 666 (W): N 122.515 122.515 123.694 -1.179 RESID 666 (W): HA 4.480 4.480 4.193 0.287 RESID 666 (W): C 177.235 177.235 177.949 -0.714 RESID 666 (W): CA 59.020 59.020 60.385 -1.365 RESID 666 (W): CB 29.438 29.438 29.417 0.021 RESID 666 (W): H 8.038 8.038 8.243 -0.205 RESID 667 (K): N 118.444 118.444 119.702 -1.258 RESID 667 (K): HA 3.917 3.917 3.890 0.027 RESID 667 (K): C 177.985 177.985 177.994 -0.009 RESID 667 (K): CA 59.486 59.486 60.050 -0.564 RESID 667 (K): CB 32.300 32.300 32.032 0.268 RESID 667 (K): H 7.882 7.882 8.232 -0.350 RESID 668 (N): N 116.413 116.413 116.577 -0.164 RESID 668 (N): HA 4.628 4.628 4.680 -0.052 RESID 668 (N): C 177.013 177.013 177.238 -0.225 RESID 668 (N): CA 55.039 55.039 55.457 -0.418 RESID 668 (N): CB 38.297 38.297 38.294 0.003 RESID 668 (N): H 8.045 8.045 7.627 0.418 RESID 669 (L): N 120.829 120.829 120.858 -0.029 RESID 669 (L): HA 4.024 4.024 3.595 0.429 RESID 669 (L): C 177.559 177.559 177.756 -0.197 RESID 669 (L): CA 57.941 57.941 57.124 0.817 RESID 669 (L): CB 42.156 42.156 41.821 0.335 RESID 669 (L): H 7.804 7.804 7.789 0.015 RESID 670 (W): N 117.321 117.321 118.431 -1.110 RESID 670 (W): HA 4.544 4.544 4.501 0.043 RESID 670 (W): C 177.194 177.194 177.287 -0.093 RESID 670 (W): CA 59.003 59.003 58.764 0.239 RESID 670 (W): CB 29.714 29.714 29.715 -0.001 RESID 670 (W): H 7.887 7.887 7.862 0.025 RESID 671 (N): N 115.549 115.549 114.822 0.727 RESID 671 (N): HA 4.550 4.550 4.720 -0.170 RESID 671 (N): C 176.520 176.520 176.293 0.227 RESID 671 (N): CA 55.017 55.017 54.615 0.402 RESID 671 (N): CB 38.658 38.658 38.700 -0.042 RESID 671 (N): H 7.968 7.968 7.917 0.051 RESID 672 (W): N 120.350 120.350 120.756 -0.406 RESID 672 (W): HA 4.392 4.392 4.261 0.131 RESID 672 (W): C 176.592 176.592 177.587 -0.995 RESID 672 (W): CA 59.356 59.356 60.320 -0.964 RESID 672 (W): CB 29.446 29.446 29.095 0.351 RESID 672 (W): H 8.013 8.013 7.476 0.537 RESID 673 (F): N 117.559 117.559 116.879 0.680 RESID 673 (F): HA 4.259 4.259 4.367 -0.108 RESID 673 (F): C 175.068 175.068 176.640 -1.572 RESID 673 (F): CA 58.863 58.863 58.767 0.096 RESID 673 (F): CB 39.298 39.298 37.582 1.716 RESID 673 (F): H 7.881 7.881 7.707 0.174 RESID 674 (N): N 118.329 118.329 125.033 -6.704 RESID 674 (N): HA 4.569 4.569 4.812 -0.243 RESID 674 (N): C 175.956 175.956 176.198 -0.242 RESID 674 (N): CA 53.378 53.378 52.376 1.002 RESID 674 (N): CB 38.420 38.420 37.644 0.776 RESID 674 (N): H 7.750 7.750 8.683 -0.933 RESID 675 (I): N 119.444 119.444 117.960 1.484 RESID 675 (I): HA 3.727 3.727 4.053 -0.326 RESID 675 (I): C 176.638 176.638 177.329 -0.691 RESID 675 (I): CA 63.104 63.104 63.987 -0.883 RESID 675 (I): CB 38.280 38.280 37.859 0.421 RESID 675 (I): H 8.015 8.015 8.239 -0.224 RESID 676 (T): N 114.109 114.109 116.034 -1.925 RESID 676 (T): HA 3.913 3.913 3.987 -0.074 RESID 676 (T): C 175.587 175.587 176.009 -0.422 RESID 676 (T): CA 65.121 65.121 66.552 -1.431 RESID 676 (T): CB 68.794 68.794 68.013 0.781 RESID 676 (T): H 7.889 7.889 8.539 -0.650 RESID 677 (N): N 118.858 118.858 117.788 1.070 RESID 677 (N): HA 4.580 4.580 4.609 -0.029 RESID 677 (N): C 176.077 176.077 176.190 -0.113 RESID 677 (N): CA 54.605 54.605 54.751 -0.145 RESID 677 (N): CB 38.308 38.308 38.901 -0.593 RESID 677 (N): H 7.862 7.862 7.744 0.118 RESID 678 (W): N 119.189 119.189 119.754 -0.565 RESID 678 (W): HA 4.617 4.617 4.744 -0.127 RESID 678 (W): C 176.898 176.898 178.376 -1.478 RESID 678 (W): CA 58.582 58.582 60.165 -1.583 RESID 678 (W): CB 29.597 29.597 30.616 -1.019 RESID 678 (W): H 7.795 7.795 8.260 -0.465 RESID 679 (L): N 117.805 117.805 120.054 -2.249 RESID 679 (L): HA 4.023 4.023 4.500 -0.477 RESID 679 (L): C 177.463 177.463 179.102 -1.639 RESID 679 (L): CA 56.776 56.776 57.394 -0.618 RESID 679 (L): CB 41.775 41.775 41.330 0.445 RESID 679 (L): H 7.753 7.753 8.303 -0.550 RESID 680 (W): N 117.351 117.351 122.075 -4.724 RESID 680 (W): HA 4.332 4.332 4.388 -0.056 RESID 680 (W): C 176.369 176.369 176.574 -0.205 RESID 680 (W): CA 58.967 58.967 59.708 -0.741 RESID 680 (W): CB 29.189 29.189 27.732 1.457 RESID 680 (W): H 7.542 7.542 8.635 -1.093 RESID 681 (Y): N 116.232 116.232 116.953 -0.721 RESID 681 (Y): HA 4.135 4.135 4.207 -0.072 RESID 681 (Y): C 175.623 175.623 176.056 -0.433 RESID 681 (Y): CA 59.749 59.749 55.264 4.485 RESID 681 (Y): CB 39.096 39.096 37.760 1.336 RESID 681 (Y): H 7.453 7.453 7.583 -0.130 RESID 682 (I): N 115.034 115.034 116.857 -1.823 RESID 682 (I): HA 4.185 4.185 3.613 0.572 RESID 682 (I): C 174.299 174.299 176.572 -2.273 RESID 682 (I): CA 61.161 61.161 61.927 -0.766 RESID 682 (I): CB 38.786 38.786 38.375 0.411 RESID 682 (I): H 7.477 7.477 8.144 -0.667 N HA C CA CB H RESID 659 (D): 2.282 -0.015 -1.516 -0.418 0.074 0.049 RESID 660 (L): 2.353 -0.169 -0.826 0.235 -0.018 0.178 RESID 661 (L): -1.165 -0.074 0.080 0.477 1.727 -0.007 RESID 662 (A): 0.120 0.175 -0.334 -0.112 0.726 0.094 RESID 663 (L): -3.200 0.171 -0.311 -1.239 0.674 -0.108 RESID 664 (D): -0.546 -0.093 -0.556 -0.939 0.505 -0.300 RESID 665 (S): -0.122 -0.076 -0.773 0.072 -0.440 -0.217 RESID 666 (W): -1.179 0.287 -0.714 -1.365 0.021 -0.205 RESID 667 (K): -1.258 0.027 -0.009 -0.564 0.268 -0.350 RESID 668 (N): -0.164 -0.052 -0.225 -0.418 0.003 0.418 RESID 669 (L): -0.029 0.429 -0.197 0.817 0.335 0.015 RESID 670 (W): -1.110 0.043 -0.093 0.239 -0.001 0.025 RESID 671 (N): 0.727 -0.170 0.227 0.402 -0.042 0.051 RESID 672 (W): -0.406 0.131 -0.995 -0.964 0.351 0.537 RESID 673 (F): 0.680 -0.108 -1.572 0.096 1.716 0.174 RESID 674 (N): -6.704 -0.243 -0.242 1.002 0.776 -0.933 RESID 675 (I): 1.484 -0.326 -0.691 -0.883 0.421 -0.224 RESID 676 (T): -1.925 -0.074 -0.422 -1.431 0.781 -0.650 RESID 677 (N): 1.070 -0.029 -0.113 -0.145 -0.593 0.118 RESID 678 (W): -0.565 -0.127 -1.478 -1.583 -1.019 -0.465 RESID 679 (L): -2.249 -0.477 -1.639 -0.618 0.445 -0.550 RESID 680 (W): -4.724 -0.056 -0.205 -0.741 1.457 -1.093 RESID 681 (Y): -0.721 -0.072 -0.433 4.485 1.336 -0.130 RESID 682 (I): -1.823 0.572 -2.273 -0.766 0.411 -0.667 DATA CS_STAT_INFO N RMS: 2.156 ppm Count: 24 Average Difference: 0.799 +/- 2.046 ppm DATA CS_STAT_INFO HA RMS: 0.223 ppm Count: 25 Average Difference: 0.004 +/- 0.228 ppm DATA CS_STAT_INFO C RMS: 0.877 ppm Count: 25 Average Difference: 0.611 +/- 0.641 ppm DATA CS_STAT_INFO CA RMS: 1.185 ppm Count: 25 Average Difference: 0.185 +/- 1.195 ppm DATA CS_STAT_INFO CB RMS: 0.774 ppm Count: 25 Average Difference: -0.417 +/- 0.666 ppm DATA CS_STAT_INFO HN RMS: 0.428 ppm Count: 24 Average Difference: 0.177 +/- 0.398 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 658 (K): HA 4.273 4.273 4.041 0.232 RESID 658 (K): C 175.560 175.560 175.428 0.132 RESID 658 (K): CA 56.733 56.733 56.908 -0.175 RESID 658 (K): CB 32.982 32.982 32.550 0.432 RESID 659 (D): N 121.529 121.529 118.879 2.650 RESID 659 (D): HA 4.586 4.586 4.587 -0.001 RESID 659 (D): C 176.458 176.458 178.504 -2.046 RESID 659 (D): CA 54.219 54.219 54.723 -0.504 RESID 659 (D): CB 41.324 41.324 41.291 0.033 RESID 659 (D): H 8.329 8.329 8.299 0.030 RESID 660 (L): N 123.060 123.060 120.854 2.206 RESID 660 (L): HA 4.194 4.194 4.215 -0.021 RESID 660 (L): C 177.101 177.101 178.204 -1.103 RESID 660 (L): CA 56.564 56.564 56.846 -0.282 RESID 660 (L): CB 42.489 42.489 42.251 0.238 RESID 660 (L): H 8.490 8.490 8.368 0.122 RESID 661 (L): N 118.573 118.573 118.986 -0.413 RESID 661 (L): HA 4.349 4.349 4.410 -0.061 RESID 661 (L): C 176.328 176.328 176.206 0.122 RESID 661 (L): CA 54.819 54.819 54.251 0.568 RESID 661 (L): CB 41.778 41.778 39.855 1.923 RESID 661 (L): H 8.114 8.114 8.039 0.075 RESID 662 (A): N 122.836 122.836 123.013 -0.177 RESID 662 (A): HA 4.405 4.405 4.203 0.202 RESID 662 (A): C 177.949 177.949 178.103 -0.154 RESID 662 (A): CA 52.137 52.137 52.287 -0.150 RESID 662 (A): CB 19.423 19.423 18.581 0.842 RESID 662 (A): H 7.849 7.849 7.480 0.369 RESID 663 (L): N 121.289 121.289 125.926 -4.637 RESID 663 (L): HA 4.185 4.185 3.922 0.263 RESID 663 (L): C 177.903 177.903 178.297 -0.394 RESID 663 (L): CA 56.657 56.657 57.810 -1.153 RESID 663 (L): CB 41.945 41.945 41.721 0.223 RESID 663 (L): H 8.302 8.302 8.560 -0.258 RESID 664 (D): N 118.100 118.100 117.968 0.132 RESID 664 (D): HA 4.419 4.419 4.528 -0.109 RESID 664 (D): C 177.559 177.559 177.616 -0.057 RESID 664 (D): CA 56.307 56.307 57.052 -0.745 RESID 664 (D): CB 40.890 40.890 40.343 0.547 RESID 664 (D): H 8.437 8.437 8.688 -0.251 RESID 665 (S): N 113.890 113.890 113.768 0.122 RESID 665 (S): HA 4.348 4.348 4.459 -0.111 RESID 665 (S): C 175.610 175.610 176.135 -0.525 RESID 665 (S): CA 59.988 59.988 59.947 0.041 RESID 665 (S): CB 63.470 63.470 63.918 -0.448 RESID 665 (S): H 7.894 7.894 8.098 -0.204 RESID 666 (W): N 122.515 122.515 123.875 -1.360 RESID 666 (W): HA 4.480 4.480 4.080 0.400 RESID 666 (W): C 177.235 177.235 177.669 -0.434 RESID 666 (W): CA 59.020 59.020 61.056 -2.036 RESID 666 (W): CB 29.438 29.438 29.300 0.138 RESID 666 (W): H 8.038 8.038 8.292 -0.254 RESID 667 (K): N 118.444 118.444 118.759 -0.315 RESID 667 (K): HA 3.917 3.917 3.929 -0.012 RESID 667 (K): C 177.985 177.985 178.799 -0.814 RESID 667 (K): CA 59.486 59.486 59.867 -0.381 RESID 667 (K): CB 32.300 32.300 31.931 0.369 RESID 667 (K): H 7.882 7.882 8.071 -0.189 RESID 668 (N): N 116.413 116.413 117.966 -1.553 RESID 668 (N): HA 4.628 4.628 4.542 0.086 RESID 668 (N): C 177.013 177.013 177.403 -0.390 RESID 668 (N): CA 55.039 55.039 56.092 -1.053 RESID 668 (N): CB 38.297 38.297 38.505 -0.208 RESID 668 (N): H 8.045 8.045 7.548 0.497 RESID 669 (L): N 120.829 120.829 121.836 -1.007 RESID 669 (L): HA 4.024 4.024 3.548 0.476 RESID 669 (L): C 177.559 177.559 177.949 -0.390 RESID 669 (L): CA 57.941 57.941 57.755 0.186 RESID 669 (L): CB 42.156 42.156 41.476 0.680 RESID 669 (L): H 7.804 7.804 7.555 0.249 RESID 670 (W): N 117.321 117.321 117.365 -0.044 RESID 670 (W): HA 4.544 4.544 4.314 0.230 RESID 670 (W): C 177.194 177.194 177.453 -0.259 RESID 670 (W): CA 59.003 59.003 58.626 0.377 RESID 670 (W): CB 29.714 29.714 29.445 0.269 RESID 670 (W): H 7.887 7.887 7.891 -0.004 RESID 671 (N): N 115.549 115.549 115.134 0.415 RESID 671 (N): HA 4.550 4.550 4.880 -0.330 RESID 671 (N): C 176.520 176.520 176.502 0.018 RESID 671 (N): CA 55.017 55.017 54.923 0.094 RESID 671 (N): CB 38.658 38.658 38.837 -0.179 RESID 671 (N): H 7.968 7.968 7.791 0.177 RESID 672 (W): N 120.350 120.350 120.681 -0.331 RESID 672 (W): HA 4.392 4.392 4.451 -0.059 RESID 672 (W): C 176.592 176.592 178.114 -1.522 RESID 672 (W): CA 59.356 59.356 60.319 -0.963 RESID 672 (W): CB 29.446 29.446 29.594 -0.148 RESID 672 (W): H 8.013 8.013 7.749 0.264 RESID 673 (F): N 117.559 117.559 117.029 0.530 RESID 673 (F): HA 4.259 4.259 4.440 -0.181 RESID 673 (F): C 175.068 175.068 176.305 -1.237 RESID 673 (F): CA 58.863 58.863 59.231 -0.368 RESID 673 (F): CB 39.298 39.298 39.154 0.145 RESID 673 (F): H 7.881 7.881 8.299 -0.418 RESID 674 (N): N 118.329 118.329 123.074 -4.745 RESID 674 (N): HA 4.569 4.569 4.957 -0.388 RESID 674 (N): C 175.956 175.956 176.100 -0.144 RESID 674 (N): CA 53.378 53.378 51.999 1.379 RESID 674 (N): CB 38.420 38.420 37.250 1.170 RESID 674 (N): H 7.750 7.750 8.846 -1.096 RESID 675 (I): N 119.444 119.444 120.186 -0.742 RESID 675 (I): HA 3.727 3.727 3.866 -0.139 RESID 675 (I): C 176.638 176.638 177.322 -0.684 RESID 675 (I): CA 63.104 63.104 64.356 -1.252 RESID 675 (I): CB 38.280 38.280 37.867 0.413 RESID 675 (I): H 8.015 8.015 7.462 0.553 RESID 676 (T): N 114.109 114.109 114.068 0.041 RESID 676 (T): HA 3.913 3.913 4.002 -0.089 RESID 676 (T): C 175.587 175.587 176.453 -0.866 RESID 676 (T): CA 65.121 65.121 66.097 -0.976 RESID 676 (T): CB 68.794 68.794 68.810 -0.016 RESID 676 (T): H 7.889 7.889 8.652 -0.763 RESID 677 (N): N 118.858 118.858 118.998 -0.140 RESID 677 (N): HA 4.580 4.580 4.973 -0.393 RESID 677 (N): C 176.077 176.077 176.580 -0.503 RESID 677 (N): CA 54.605 54.605 55.831 -1.226 RESID 677 (N): CB 38.308 38.308 38.818 -0.510 RESID 677 (N): H 7.862 7.862 7.792 0.070 RESID 678 (W): N 119.189 119.189 119.719 -0.530 RESID 678 (W): HA 4.617 4.617 4.695 -0.078 RESID 678 (W): C 176.898 176.898 178.162 -1.264 RESID 678 (W): CA 58.582 58.582 60.524 -1.942 RESID 678 (W): CB 29.597 29.597 30.475 -0.878 RESID 678 (W): H 7.795 7.795 8.325 -0.530 RESID 679 (L): N 117.805 117.805 118.721 -0.916 RESID 679 (L): HA 4.023 4.023 4.175 -0.152 RESID 679 (L): C 177.463 177.463 178.211 -0.748 RESID 679 (L): CA 56.776 56.776 57.501 -0.725 RESID 679 (L): CB 41.775 41.775 41.229 0.546 RESID 679 (L): H 7.753 7.753 8.203 -0.450 RESID 680 (W): N 117.351 117.351 119.774 -2.423 RESID 680 (W): HA 4.332 4.332 4.340 -0.008 RESID 680 (W): C 176.369 176.369 178.052 -1.683 RESID 680 (W): CA 58.967 58.967 60.187 -1.220 RESID 680 (W): CB 29.189 29.189 29.498 -0.310 RESID 680 (W): H 7.542 7.542 8.315 -0.773 RESID 681 (Y): N 116.232 116.232 117.417 -1.185 RESID 681 (Y): HA 4.135 4.135 4.634 -0.499 RESID 681 (Y): C 175.623 175.623 175.455 0.168 RESID 681 (Y): CA 59.749 59.749 59.091 0.658 RESID 681 (Y): CB 39.096 39.096 39.500 -0.404 RESID 681 (Y): H 7.453 7.453 7.865 -0.412 RESID 682 (I): N 115.034 115.034 115.000 0.034 RESID 682 (I): HA 4.185 4.185 3.874 0.311 RESID 682 (I): C 174.299 174.299 176.111 -1.812 RESID 682 (I): CA 61.161 61.161 60.304 0.857 RESID 682 (I): CB 38.786 38.786 38.192 0.594 RESID 682 (I): H 7.477 7.477 7.240 0.237 N HA C CA CB H RESID 659 (D): 2.650 -0.001 -2.046 -0.504 0.033 0.030 RESID 660 (L): 2.206 -0.021 -1.103 -0.282 0.238 0.122 RESID 661 (L): -0.413 -0.061 0.122 0.568 1.923 0.075 RESID 662 (A): -0.177 0.202 -0.154 -0.150 0.842 0.369 RESID 663 (L): -4.637 0.263 -0.394 -1.153 0.223 -0.258 RESID 664 (D): 0.132 -0.109 -0.057 -0.745 0.547 -0.251 RESID 665 (S): 0.122 -0.111 -0.525 0.041 -0.448 -0.204 RESID 666 (W): -1.360 0.400 -0.434 -2.036 0.138 -0.254 RESID 667 (K): -0.315 -0.012 -0.814 -0.381 0.369 -0.189 RESID 668 (N): -1.553 0.086 -0.390 -1.053 -0.208 0.497 RESID 669 (L): -1.007 0.476 -0.390 0.186 0.680 0.249 RESID 670 (W): -0.044 0.230 -0.259 0.377 0.269 -0.004 RESID 671 (N): 0.415 -0.330 0.018 0.094 -0.179 0.177 RESID 672 (W): -0.331 -0.059 -1.522 -0.963 -0.148 0.264 RESID 673 (F): 0.530 -0.181 -1.237 -0.368 0.145 -0.418 RESID 674 (N): -4.745 -0.388 -0.144 1.379 1.170 -1.096 RESID 675 (I): -0.742 -0.139 -0.684 -1.252 0.413 0.553 RESID 676 (T): 0.041 -0.089 -0.866 -0.976 -0.016 -0.763 RESID 677 (N): -0.140 -0.393 -0.503 -1.226 -0.510 0.070 RESID 678 (W): -0.530 -0.078 -1.264 -1.942 -0.878 -0.530 RESID 679 (L): -0.916 -0.152 -0.748 -0.725 0.546 -0.450 RESID 680 (W): -2.423 -0.008 -1.683 -1.220 -0.310 -0.773 RESID 681 (Y): -1.185 -0.499 0.168 0.658 -0.404 -0.412 RESID 682 (I): 0.034 0.311 -1.812 0.857 0.594 0.237 DATA CS_STAT_INFO N RMS: 1.721 ppm Count: 24 Average Difference: 0.600 +/- 1.647 ppm DATA CS_STAT_INFO HA RMS: 0.244 ppm Count: 25 Average Difference: 0.017 +/- 0.249 ppm DATA CS_STAT_INFO C RMS: 0.911 ppm Count: 25 Average Difference: 0.664 +/- 0.637 ppm DATA CS_STAT_INFO CA RMS: 0.941 ppm Count: 25 Average Difference: 0.440 +/- 0.849 ppm DATA CS_STAT_INFO CB RMS: 0.616 ppm Count: 25 Average Difference: -0.218 +/- 0.588 ppm DATA CS_STAT_INFO HN RMS: 0.429 ppm Count: 24 Average Difference: 0.123 +/- 0.420 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 658 (K): HA 4.273 4.273 4.471 -0.198 RESID 658 (K): C 175.560 175.560 175.106 0.454 RESID 658 (K): CA 56.733 56.733 56.305 0.428 RESID 658 (K): CB 32.982 32.982 32.888 0.094 RESID 659 (D): N 121.529 121.529 120.640 0.889 RESID 659 (D): HA 4.586 4.586 4.625 -0.039 RESID 659 (D): C 176.458 176.458 176.839 -0.381 RESID 659 (D): CA 54.219 54.219 54.303 -0.084 RESID 659 (D): CB 41.324 41.324 41.565 -0.241 RESID 659 (D): H 8.329 8.329 7.844 0.485 RESID 660 (L): N 123.060 123.060 120.097 2.963 RESID 660 (L): HA 4.194 4.194 4.391 -0.197 RESID 660 (L): C 177.101 177.101 177.874 -0.773 RESID 660 (L): CA 56.564 56.564 56.450 0.114 RESID 660 (L): CB 42.489 42.489 42.369 0.120 RESID 660 (L): H 8.490 8.490 8.131 0.359 RESID 661 (L): N 118.573 118.573 119.725 -1.152 RESID 661 (L): HA 4.349 4.349 4.415 -0.066 RESID 661 (L): C 176.328 176.328 176.455 -0.127 RESID 661 (L): CA 54.819 54.819 54.805 0.014 RESID 661 (L): CB 41.778 41.778 40.381 1.397 RESID 661 (L): H 8.114 8.114 8.030 0.084 RESID 662 (A): N 122.836 122.836 122.352 0.484 RESID 662 (A): HA 4.405 4.405 4.246 0.159 RESID 662 (A): C 177.949 177.949 178.529 -0.580 RESID 662 (A): CA 52.137 52.137 52.265 -0.128 RESID 662 (A): CB 19.423 19.423 18.496 0.927 RESID 662 (A): H 7.849 7.849 8.106 -0.257 RESID 663 (L): N 121.289 121.289 123.649 -2.360 RESID 663 (L): HA 4.185 4.185 4.012 0.173 RESID 663 (L): C 177.903 177.903 177.811 0.092 RESID 663 (L): CA 56.657 56.657 57.968 -1.311 RESID 663 (L): CB 41.945 41.945 41.209 0.736 RESID 663 (L): H 8.302 8.302 8.494 -0.192 RESID 664 (D): N 118.100 118.100 118.843 -0.743 RESID 664 (D): HA 4.419 4.419 4.472 -0.053 RESID 664 (D): C 177.559 177.559 178.236 -0.677 RESID 664 (D): CA 56.307 56.307 57.371 -1.064 RESID 664 (D): CB 40.890 40.890 40.142 0.747 RESID 664 (D): H 8.437 8.437 8.641 -0.204 RESID 665 (S): N 113.890 113.890 114.040 -0.150 RESID 665 (S): HA 4.348 4.348 4.471 -0.123 RESID 665 (S): C 175.610 175.610 176.380 -0.770 RESID 665 (S): CA 59.988 59.988 60.030 -0.042 RESID 665 (S): CB 63.470 63.470 63.830 -0.360 RESID 665 (S): H 7.894 7.894 8.122 -0.228 RESID 666 (W): N 122.515 122.515 123.518 -1.003 RESID 666 (W): HA 4.480 4.480 4.146 0.334 RESID 666 (W): C 177.235 177.235 177.199 0.036 RESID 666 (W): CA 59.020 59.020 60.657 -1.637 RESID 666 (W): CB 29.438 29.438 29.373 0.064 RESID 666 (W): H 8.038 8.038 8.442 -0.404 RESID 667 (K): N 118.444 118.444 118.858 -0.414 RESID 667 (K): HA 3.917 3.917 3.955 -0.038 RESID 667 (K): C 177.985 177.985 178.826 -0.841 RESID 667 (K): CA 59.486 59.486 59.858 -0.372 RESID 667 (K): CB 32.300 32.300 32.002 0.298 RESID 667 (K): H 7.882 7.882 8.239 -0.357 RESID 668 (N): N 116.413 116.413 117.937 -1.524 RESID 668 (N): HA 4.628 4.628 4.534 0.094 RESID 668 (N): C 177.013 177.013 177.413 -0.400 RESID 668 (N): CA 55.039 55.039 55.992 -0.953 RESID 668 (N): CB 38.297 38.297 38.414 -0.117 RESID 668 (N): H 8.045 8.045 7.562 0.483 RESID 669 (L): N 120.829 120.829 121.839 -1.010 RESID 669 (L): HA 4.024 4.024 3.500 0.524 RESID 669 (L): C 177.559 177.559 178.010 -0.451 RESID 669 (L): CA 57.941 57.941 57.774 0.167 RESID 669 (L): CB 42.156 42.156 41.564 0.592 RESID 669 (L): H 7.804 7.804 7.585 0.219 RESID 670 (W): N 117.321 117.321 117.468 -0.147 RESID 670 (W): HA 4.544 4.544 4.530 0.014 RESID 670 (W): C 177.194 177.194 177.600 -0.406 RESID 670 (W): CA 59.003 59.003 58.680 0.323 RESID 670 (W): CB 29.714 29.714 29.601 0.113 RESID 670 (W): H 7.887 7.887 7.945 -0.058 RESID 671 (N): N 115.549 115.549 114.813 0.736 RESID 671 (N): HA 4.550 4.550 4.871 -0.321 RESID 671 (N): C 176.520 176.520 176.637 -0.117 RESID 671 (N): CA 55.017 55.017 54.798 0.219 RESID 671 (N): CB 38.658 38.658 38.761 -0.103 RESID 671 (N): H 7.968 7.968 7.870 0.098 RESID 672 (W): N 120.350 120.350 120.827 -0.477 RESID 672 (W): HA 4.392 4.392 4.291 0.101 RESID 672 (W): C 176.592 176.592 177.364 -0.772 RESID 672 (W): CA 59.356 59.356 60.745 -1.389 RESID 672 (W): CB 29.446 29.446 29.165 0.281 RESID 672 (W): H 8.013 8.013 7.684 0.329 RESID 673 (F): N 117.559 117.559 117.023 0.536 RESID 673 (F): HA 4.259 4.259 4.509 -0.250 RESID 673 (F): C 175.068 175.068 175.989 -0.921 RESID 673 (F): CA 58.863 58.863 59.246 -0.383 RESID 673 (F): CB 39.298 39.298 37.273 2.025 RESID 673 (F): H 7.881 7.881 7.712 0.169 RESID 674 (N): N 118.329 118.329 125.165 -6.836 RESID 674 (N): HA 4.569 4.569 5.108 -0.539 RESID 674 (N): C 175.956 175.956 175.382 0.574 RESID 674 (N): CA 53.378 53.378 51.973 1.405 RESID 674 (N): CB 38.420 38.420 38.081 0.339 RESID 674 (N): H 7.750 7.750 8.687 -0.937 RESID 675 (I): N 119.444 119.444 122.276 -2.832 RESID 675 (I): HA 3.727 3.727 2.216 1.511 RESID 675 (I): C 176.638 176.638 176.958 -0.320 RESID 675 (I): CA 63.104 63.104 63.524 -0.420 RESID 675 (I): CB 38.280 38.280 36.123 2.157 RESID 675 (I): H 8.015 8.015 8.073 -0.058 RESID 676 (T): N 114.109 114.109 115.029 -0.920 RESID 676 (T): HA 3.913 3.913 3.635 0.278 RESID 676 (T): C 175.587 175.587 176.539 -0.952 RESID 676 (T): CA 65.121 65.121 66.424 -1.303 RESID 676 (T): CB 68.794 68.794 68.193 0.601 RESID 676 (T): H 7.889 7.889 8.092 -0.203 RESID 677 (N): N 118.858 118.858 120.142 -1.284 RESID 677 (N): HA 4.580 4.580 4.823 -0.243 RESID 677 (N): C 176.077 176.077 176.960 -0.883 RESID 677 (N): CA 54.605 54.605 56.164 -1.560 RESID 677 (N): CB 38.308 38.308 39.172 -0.864 RESID 677 (N): H 7.862 7.862 8.261 -0.399 RESID 678 (W): N 119.189 119.189 117.042 2.147 RESID 678 (W): HA 4.617 4.617 4.938 -0.321 RESID 678 (W): C 176.898 176.898 178.355 -1.457 RESID 678 (W): CA 58.582 58.582 57.453 1.129 RESID 678 (W): CB 29.597 29.597 29.394 0.203 RESID 678 (W): H 7.795 7.795 7.581 0.214 RESID 679 (L): N 117.805 117.805 121.538 -3.733 RESID 679 (L): HA 4.023 4.023 3.866 0.157 RESID 679 (L): C 177.463 177.463 179.205 -1.742 RESID 679 (L): CA 56.776 56.776 57.417 -0.641 RESID 679 (L): CB 41.775 41.775 40.906 0.869 RESID 679 (L): H 7.753 7.753 8.556 -0.803 RESID 680 (W): N 117.351 117.351 119.640 -2.289 RESID 680 (W): HA 4.332 4.332 4.305 0.027 RESID 680 (W): C 176.369 176.369 177.966 -1.597 RESID 680 (W): CA 58.967 58.967 60.034 -1.067 RESID 680 (W): CB 29.189 29.189 29.508 -0.319 RESID 680 (W): H 7.542 7.542 7.807 -0.265 RESID 681 (Y): N 116.232 116.232 117.893 -1.661 RESID 681 (Y): HA 4.135 4.135 4.647 -0.512 RESID 681 (Y): C 175.623 175.623 175.573 0.050 RESID 681 (Y): CA 59.749 59.749 59.496 0.253 RESID 681 (Y): CB 39.096 39.096 39.309 -0.213 RESID 681 (Y): H 7.453 7.453 7.976 -0.523 RESID 682 (I): N 115.034 115.034 115.473 -0.439 RESID 682 (I): HA 4.185 4.185 3.837 0.348 RESID 682 (I): C 174.299 174.299 175.545 -1.246 RESID 682 (I): CA 61.161 61.161 60.372 0.789 RESID 682 (I): CB 38.786 38.786 38.208 0.578 RESID 682 (I): H 7.477 7.477 7.487 -0.010 N HA C CA CB H RESID 659 (D): 0.889 -0.039 -0.381 -0.084 -0.241 0.485 RESID 660 (L): 2.963 -0.197 -0.773 0.114 0.120 0.359 RESID 661 (L): -1.152 -0.066 -0.127 0.014 1.397 0.084 RESID 662 (A): 0.484 0.159 -0.580 -0.128 0.927 -0.257 RESID 663 (L): -2.360 0.173 0.092 -1.311 0.736 -0.192 RESID 664 (D): -0.743 -0.053 -0.677 -1.064 0.747 -0.204 RESID 665 (S): -0.150 -0.123 -0.770 -0.042 -0.360 -0.228 RESID 666 (W): -1.003 0.334 0.036 -1.637 0.064 -0.404 RESID 667 (K): -0.414 -0.038 -0.841 -0.372 0.298 -0.357 RESID 668 (N): -1.524 0.094 -0.400 -0.953 -0.117 0.483 RESID 669 (L): -1.010 0.524 -0.451 0.167 0.592 0.219 RESID 670 (W): -0.147 0.014 -0.406 0.323 0.113 -0.058 RESID 671 (N): 0.736 -0.321 -0.117 0.219 -0.103 0.098 RESID 672 (W): -0.477 0.101 -0.772 -1.389 0.281 0.329 RESID 673 (F): 0.536 -0.250 -0.921 -0.383 2.025 0.169 RESID 674 (N): -6.836 -0.539 0.574 1.405 0.339 -0.937 RESID 675 (I): -2.832 1.511 -0.320 -0.420 2.157 -0.058 RESID 676 (T): -0.920 0.278 -0.952 -1.303 0.601 -0.203 RESID 677 (N): -1.284 -0.243 -0.883 -1.560 -0.864 -0.399 RESID 678 (W): 2.147 -0.321 -1.457 1.129 0.203 0.214 RESID 679 (L): -3.733 0.157 -1.742 -0.641 0.869 -0.803 RESID 680 (W): -2.289 0.027 -1.597 -1.067 -0.319 -0.265 RESID 681 (Y): -1.661 -0.512 0.050 0.253 -0.213 -0.523 RESID 682 (I): -0.439 0.348 -1.246 0.789 0.578 -0.010 DATA CS_STAT_INFO N RMS: 2.110 ppm Count: 24 Average Difference: 0.884 +/- 1.957 ppm DATA CS_STAT_INFO HA RMS: 0.398 ppm Count: 25 Average Difference: -0.033 +/- 0.404 ppm DATA CS_STAT_INFO C RMS: 0.811 ppm Count: 25 Average Difference: 0.568 +/- 0.590 ppm DATA CS_STAT_INFO CA RMS: 0.868 ppm Count: 25 Average Difference: 0.301 +/- 0.831 ppm DATA CS_STAT_INFO CB RMS: 0.798 ppm Count: 25 Average Difference: -0.397 +/- 0.707 ppm DATA CS_STAT_INFO HN RMS: 0.377 ppm Count: 24 Average Difference: 0.102 +/- 0.370 ppm