For BMRB entry 19513: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 658 (K): HA 4.287 4.287 4.541 -0.254 RESID 658 (K): C 175.629 175.629 175.261 0.368 RESID 658 (K): CA 56.645 56.645 56.084 0.562 RESID 658 (K): CB 32.996 32.996 32.676 0.320 RESID 659 (D): N 121.467 121.467 121.286 0.181 RESID 659 (D): HA 4.598 4.598 4.713 -0.115 RESID 659 (D): C 176.474 176.474 176.547 -0.073 RESID 659 (D): CA 54.221 54.221 53.757 0.464 RESID 659 (D): CB 41.329 41.329 41.946 -0.617 RESID 659 (D): H 8.348 8.348 8.029 0.319 RESID 660 (L): N 123.085 123.085 120.348 2.737 RESID 660 (L): HA 4.214 4.214 4.440 -0.226 RESID 660 (L): C 177.141 177.141 179.011 -1.870 RESID 660 (L): CA 56.500 56.500 56.759 -0.259 RESID 660 (L): CB 42.506 42.506 42.280 0.226 RESID 660 (L): H 8.501 8.501 8.217 0.284 RESID 661 (L): N 118.555 118.555 120.951 -2.396 RESID 661 (L): HA 4.360 4.360 4.263 0.097 RESID 661 (L): C 176.318 176.318 177.402 -1.084 RESID 661 (L): CA 54.844 54.844 56.760 -1.916 RESID 661 (L): CB 41.825 41.825 41.514 0.311 RESID 661 (L): H 8.130 8.130 7.962 0.168 RESID 662 (A): N 122.853 122.853 120.824 2.029 RESID 662 (A): HA 4.415 4.415 4.238 0.177 RESID 662 (A): C 177.941 177.941 178.745 -0.804 RESID 662 (A): CA 52.144 52.144 52.646 -0.502 RESID 662 (A): CB 19.346 19.346 17.673 1.673 RESID 662 (A): H 7.864 7.864 8.222 -0.358 RESID 663 (L): N 121.303 121.303 125.720 -4.417 RESID 663 (L): HA 4.199 4.199 4.438 -0.239 RESID 663 (L): C 177.963 177.963 177.706 0.257 RESID 663 (L): CA 56.639 56.639 57.047 -0.408 RESID 663 (L): CB 42.020 42.020 42.028 -0.007 RESID 663 (L): H 8.314 8.314 8.388 -0.074 RESID 664 (D): N 118.224 118.224 118.450 -0.226 RESID 664 (D): HA 4.441 4.441 4.527 -0.086 RESID 664 (D): C 177.541 177.541 178.148 -0.607 RESID 664 (D): CA 56.317 56.317 57.166 -0.849 RESID 664 (D): CB 40.913 40.913 40.218 0.695 RESID 664 (D): H 8.448 8.448 8.647 -0.199 RESID 665 (S): N 113.947 113.947 113.926 0.021 RESID 665 (S): HA 4.361 4.361 4.555 -0.194 RESID 665 (S): C 175.562 175.562 175.050 0.512 RESID 665 (S): CA 60.048 60.048 59.872 0.176 RESID 665 (S): CB 63.503 63.503 63.770 -0.267 RESID 665 (S): H 7.921 7.921 7.861 0.060 RESID 666 (W): N 122.464 122.464 123.526 -1.062 RESID 666 (W): HA 4.508 4.508 4.161 0.347 RESID 666 (W): C 177.118 177.118 177.423 -0.305 RESID 666 (W): CA 58.835 58.835 61.106 -2.271 RESID 666 (W): CB 29.262 29.262 29.502 -0.240 RESID 666 (W): H 8.048 8.048 7.990 0.058 RESID 667 (K): N 118.273 118.273 119.066 -0.793 RESID 667 (K): HA 3.931 3.931 4.177 -0.246 RESID 667 (K): C 178.186 178.186 178.929 -0.743 RESID 667 (K): CA 59.464 59.464 60.292 -0.828 RESID 667 (K): CB 32.344 32.344 31.931 0.413 RESID 667 (K): H 7.876 7.876 8.011 -0.135 RESID 668 (N): N 116.883 116.883 116.959 -0.076 RESID 668 (N): HA 4.637 4.637 4.542 0.095 RESID 668 (N): C 176.763 176.763 177.526 -0.763 RESID 668 (N): CA 54.804 54.804 56.105 -1.301 RESID 668 (N): CB 38.244 38.244 38.415 -0.171 RESID 668 (N): H 8.117 8.117 7.897 0.220 RESID 669 (L): N 121.093 121.093 121.258 -0.165 RESID 669 (L): HA 4.005 4.005 4.021 -0.016 RESID 669 (L): C 177.519 177.519 177.604 -0.085 RESID 669 (L): CA 57.863 57.863 57.140 0.723 RESID 669 (L): CB 42.226 42.226 40.937 1.289 RESID 669 (L): H 7.833 7.833 7.865 -0.032 RESID 670 (W): N 116.959 116.959 119.898 -2.939 RESID 670 (W): HA 4.585 4.585 4.628 -0.043 RESID 670 (W): C 177.496 177.496 179.200 -1.704 RESID 670 (W): CA 58.918 58.918 59.541 -0.623 RESID 670 (W): CB 29.650 29.650 29.619 0.031 RESID 670 (W): H 7.864 7.864 8.628 -0.764 RESID 671 (S): N 113.455 113.455 113.616 -0.161 RESID 671 (S): HA 4.253 4.253 4.426 -0.172 RESID 671 (S): C 175.562 175.562 175.743 -0.181 RESID 671 (S): CA 60.643 60.643 60.443 0.200 RESID 671 (S): CB 63.441 63.441 63.081 0.360 RESID 671 (S): H 7.950 7.950 8.200 -0.250 RESID 672 (W): N 121.536 121.536 121.841 -0.305 RESID 672 (W): HA 4.461 4.461 4.336 0.125 RESID 672 (W): C 176.785 176.785 175.991 0.794 RESID 672 (W): CA 59.160 59.160 59.744 -0.584 RESID 672 (W): CB 29.455 29.455 29.828 -0.373 RESID 672 (W): H 7.895 7.895 7.390 0.505 RESID 673 (F): N 118.414 118.414 119.492 -1.078 RESID 673 (F): HA 4.281 4.281 4.619 -0.338 RESID 673 (F): C 175.473 175.473 175.391 0.082 RESID 673 (F): CA 59.193 59.193 57.239 1.954 RESID 673 (F): CB 39.375 39.375 38.173 1.202 RESID 673 (F): H 7.942 7.942 7.565 0.377 RESID 674 (S): N 114.868 114.868 119.944 -5.076 RESID 674 (S): HA 4.362 4.362 4.654 -0.292 RESID 674 (S): C 175.273 175.273 175.532 -0.259 RESID 674 (S): CA 58.612 58.612 56.859 1.753 RESID 674 (S): CB 63.602 63.602 62.440 1.162 RESID 674 (S): H 7.698 7.698 8.302 -0.604 RESID 675 (I): N 121.205 121.205 125.156 -3.951 RESID 675 (I): HA 3.969 3.969 4.168 -0.199 RESID 675 (I): C 176.696 176.696 177.439 -0.743 RESID 675 (I): CA 62.859 62.859 63.526 -0.667 RESID 675 (I): CB 38.416 38.416 37.026 1.390 RESID 675 (I): H 8.067 8.067 7.644 0.423 RESID 676 (T): N 113.871 113.871 114.029 -0.158 RESID 676 (T): HA 3.934 3.934 4.013 -0.079 RESID 676 (T): C 175.384 175.384 176.698 -1.314 RESID 676 (T): CA 64.588 64.588 66.127 -1.539 RESID 676 (T): CB 68.930 68.930 68.547 0.383 RESID 676 (T): H 7.819 7.819 8.634 -0.815 RESID 677 (N): N 119.341 119.341 119.368 -0.027 RESID 677 (N): HA 4.567 4.567 4.645 -0.078 RESID 677 (N): C 175.940 175.940 177.023 -1.083 RESID 677 (N): CA 54.554 54.554 55.272 -0.718 RESID 677 (N): CB 38.121 38.121 38.654 -0.533 RESID 677 (N): H 7.989 7.989 7.996 -0.007 RESID 678 (W): N 119.377 119.377 119.835 -0.458 RESID 678 (W): HA 4.591 4.591 4.626 -0.035 RESID 678 (W): C 176.785 176.785 178.068 -1.283 RESID 678 (W): CA 58.696 58.696 59.107 -0.411 RESID 678 (W): CB 29.644 29.644 29.522 0.122 RESID 678 (W): H 7.792 7.792 8.176 -0.384 RESID 679 (L): N 117.934 117.934 120.095 -2.161 RESID 679 (L): HA 3.994 3.994 3.167 0.827 RESID 679 (L): C 177.430 177.430 177.886 -0.456 RESID 679 (L): CA 56.750 56.750 56.562 0.188 RESID 679 (L): CB 41.760 41.760 40.891 0.869 RESID 679 (L): H 7.752 7.752 8.397 -0.645 RESID 680 (W): N 117.268 117.268 119.485 -2.217 RESID 680 (W): HA 4.346 4.346 4.287 0.059 RESID 680 (W): C 176.340 176.340 177.711 -1.371 RESID 680 (W): CA 58.835 58.835 61.465 -2.630 RESID 680 (W): CB 29.188 29.188 29.420 -0.232 RESID 680 (W): H 7.543 7.543 7.547 -0.004 RESID 681 (Y): N 116.283 116.283 119.427 -3.144 RESID 681 (Y): HA 4.170 4.170 4.350 -0.180 RESID 681 (Y): C 175.607 175.607 176.370 -0.763 RESID 681 (Y): CA 59.670 59.670 60.384 -0.714 RESID 681 (Y): CB 39.117 39.117 38.984 0.133 RESID 681 (Y): H 7.473 7.473 7.705 -0.232 RESID 682 (I): N 115.196 115.196 113.064 2.132 RESID 682 (I): HA 4.185 4.185 4.133 0.052 RESID 682 (I): C 174.317 174.317 176.199 -1.882 RESID 682 (I): CA 61.204 61.204 60.944 0.260 RESID 682 (I): CB 38.895 38.895 39.244 -0.349 RESID 682 (I): H 7.483 7.483 7.193 0.290 N HA C CA CB H RESID 659 (D): 0.181 -0.115 -0.073 0.464 -0.617 0.319 RESID 660 (L): 2.737 -0.226 -1.870 -0.259 0.226 0.284 RESID 661 (L): -2.396 0.097 -1.084 -1.916 0.311 0.168 RESID 662 (A): 2.029 0.177 -0.804 -0.502 1.673 -0.358 RESID 663 (L): -4.417 -0.239 0.257 -0.408 -0.007 -0.074 RESID 664 (D): -0.226 -0.086 -0.607 -0.849 0.695 -0.199 RESID 665 (S): 0.021 -0.194 0.512 0.176 -0.267 0.060 RESID 666 (W): -1.062 0.347 -0.305 -2.271 -0.240 0.058 RESID 667 (K): -0.793 -0.246 -0.743 -0.828 0.413 -0.135 RESID 668 (N): -0.076 0.095 -0.763 -1.301 -0.171 0.220 RESID 669 (L): -0.165 -0.016 -0.085 0.723 1.289 -0.032 RESID 670 (W): -2.939 -0.043 -1.704 -0.623 0.031 -0.764 RESID 671 (S): -0.161 -0.172 -0.181 0.200 0.360 -0.250 RESID 672 (W): -0.305 0.125 0.794 -0.584 -0.373 0.505 RESID 673 (F): -1.078 -0.338 0.082 1.954 1.202 0.377 RESID 674 (S): -5.076 -0.292 -0.259 1.753 1.162 -0.604 RESID 675 (I): -3.951 -0.199 -0.743 -0.667 1.390 0.423 RESID 676 (T): -0.158 -0.079 -1.314 -1.539 0.383 -0.815 RESID 677 (N): -0.027 -0.078 -1.083 -0.718 -0.533 -0.007 RESID 678 (W): -0.458 -0.035 -1.283 -0.411 0.122 -0.384 RESID 679 (L): -2.161 0.827 -0.456 0.188 0.869 -0.645 RESID 680 (W): -2.217 0.059 -1.371 -2.630 -0.232 -0.004 RESID 681 (Y): -3.144 -0.180 -0.763 -0.714 0.133 -0.232 RESID 682 (I): 2.132 0.052 -1.882 0.260 -0.349 0.290 DATA CS_STAT_INFO N RMS: 2.182 ppm Count: 24 Average Difference: 0.988 +/- 1.988 ppm DATA CS_STAT_INFO HA RMS: 0.244 ppm Count: 25 Average Difference: 0.041 +/- 0.245 ppm DATA CS_STAT_INFO C RMS: 0.945 ppm Count: 25 Average Difference: 0.614 +/- 0.733 ppm DATA CS_STAT_INFO CA RMS: 1.135 ppm Count: 25 Average Difference: 0.398 +/- 1.085 ppm DATA CS_STAT_INFO CB RMS: 0.701 ppm Count: 25 Average Difference: -0.312 +/- 0.641 ppm DATA CS_STAT_INFO HN RMS: 0.377 ppm Count: 24 Average Difference: 0.075 +/- 0.377 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 658 (K): HA 4.287 4.287 4.443 -0.156 RESID 658 (K): C 175.629 175.629 175.262 0.367 RESID 658 (K): CA 56.645 56.645 55.926 0.719 RESID 658 (K): CB 32.996 32.996 32.474 0.522 RESID 659 (D): N 121.467 121.467 119.898 1.569 RESID 659 (D): HA 4.598 4.598 4.670 -0.072 RESID 659 (D): C 176.474 176.474 176.903 -0.429 RESID 659 (D): CA 54.221 54.221 54.077 0.144 RESID 659 (D): CB 41.329 41.329 41.865 -0.536 RESID 659 (D): H 8.348 8.348 8.072 0.276 RESID 660 (L): N 123.085 123.085 120.131 2.954 RESID 660 (L): HA 4.214 4.214 4.477 -0.263 RESID 660 (L): C 177.141 177.141 178.921 -1.780 RESID 660 (L): CA 56.500 56.500 56.903 -0.403 RESID 660 (L): CB 42.506 42.506 42.190 0.316 RESID 660 (L): H 8.501 8.501 8.202 0.299 RESID 661 (L): N 118.555 118.555 120.929 -2.374 RESID 661 (L): HA 4.360 4.360 4.249 0.111 RESID 661 (L): C 176.318 176.318 177.353 -1.035 RESID 661 (L): CA 54.844 54.844 56.698 -1.854 RESID 661 (L): CB 41.825 41.825 41.502 0.323 RESID 661 (L): H 8.130 8.130 7.903 0.227 RESID 662 (A): N 122.853 122.853 120.869 1.984 RESID 662 (A): HA 4.415 4.415 4.214 0.201 RESID 662 (A): C 177.941 177.941 178.620 -0.679 RESID 662 (A): CA 52.144 52.144 52.529 -0.385 RESID 662 (A): CB 19.346 19.346 17.632 1.714 RESID 662 (A): H 7.864 7.864 8.194 -0.330 RESID 663 (L): N 121.303 121.303 125.568 -4.265 RESID 663 (L): HA 4.199 4.199 4.278 -0.079 RESID 663 (L): C 177.963 177.963 177.601 0.362 RESID 663 (L): CA 56.639 56.639 56.944 -0.305 RESID 663 (L): CB 42.020 42.020 41.898 0.122 RESID 663 (L): H 8.314 8.314 8.303 0.011 RESID 664 (D): N 118.224 118.224 118.462 -0.238 RESID 664 (D): HA 4.441 4.441 4.467 -0.026 RESID 664 (D): C 177.541 177.541 178.075 -0.534 RESID 664 (D): CA 56.317 56.317 57.083 -0.765 RESID 664 (D): CB 40.913 40.913 40.146 0.767 RESID 664 (D): H 8.448 8.448 8.586 -0.138 RESID 665 (S): N 113.947 113.947 113.851 0.096 RESID 665 (S): HA 4.361 4.361 4.487 -0.126 RESID 665 (S): C 175.562 175.562 174.581 0.981 RESID 665 (S): CA 60.048 60.048 60.010 0.038 RESID 665 (S): CB 63.503 63.503 63.608 -0.105 RESID 665 (S): H 7.921 7.921 7.838 0.083 RESID 666 (W): N 122.464 122.464 122.884 -0.420 RESID 666 (W): HA 4.508 4.508 3.987 0.521 RESID 666 (W): C 177.118 177.118 177.370 -0.252 RESID 666 (W): CA 58.835 58.835 61.060 -2.225 RESID 666 (W): CB 29.262 29.262 28.986 0.276 RESID 666 (W): H 8.048 8.048 7.803 0.245 RESID 667 (K): N 118.273 118.273 118.644 -0.371 RESID 667 (K): HA 3.931 3.931 3.887 0.044 RESID 667 (K): C 178.186 178.186 178.800 -0.614 RESID 667 (K): CA 59.464 59.464 60.097 -0.633 RESID 667 (K): CB 32.344 32.344 31.811 0.533 RESID 667 (K): H 7.876 7.876 7.727 0.149 RESID 668 (N): N 116.883 116.883 117.381 -0.498 RESID 668 (N): HA 4.637 4.637 4.536 0.101 RESID 668 (N): C 176.763 176.763 177.579 -0.816 RESID 668 (N): CA 54.804 54.804 55.687 -0.883 RESID 668 (N): CB 38.244 38.244 38.581 -0.337 RESID 668 (N): H 8.117 8.117 7.749 0.368 RESID 669 (L): N 121.093 121.093 121.776 -0.683 RESID 669 (L): HA 4.005 4.005 4.093 -0.088 RESID 669 (L): C 177.519 177.519 177.721 -0.202 RESID 669 (L): CA 57.863 57.863 57.404 0.459 RESID 669 (L): CB 42.226 42.226 41.920 0.306 RESID 669 (L): H 7.833 7.833 7.815 0.018 RESID 670 (W): N 116.959 116.959 119.518 -2.559 RESID 670 (W): HA 4.585 4.585 4.454 0.131 RESID 670 (W): C 177.496 177.496 178.421 -0.925 RESID 670 (W): CA 58.918 58.918 59.386 -0.468 RESID 670 (W): CB 29.650 29.650 29.757 -0.107 RESID 670 (W): H 7.864 7.864 8.440 -0.576 RESID 671 (S): N 113.455 113.455 112.185 1.270 RESID 671 (S): HA 4.253 4.253 4.362 -0.109 RESID 671 (S): C 175.562 175.562 175.684 -0.122 RESID 671 (S): CA 60.643 60.643 61.080 -0.437 RESID 671 (S): CB 63.441 63.441 63.354 0.087 RESID 671 (S): H 7.950 7.950 7.969 -0.019 RESID 672 (W): N 121.536 121.536 121.738 -0.202 RESID 672 (W): HA 4.461 4.461 4.350 0.111 RESID 672 (W): C 176.785 176.785 177.530 -0.745 RESID 672 (W): CA 59.160 59.160 60.169 -1.009 RESID 672 (W): CB 29.455 29.455 29.822 -0.367 RESID 672 (W): H 7.895 7.895 7.495 0.400 RESID 673 (F): N 118.414 118.414 118.822 -0.408 RESID 673 (F): HA 4.281 4.281 4.688 -0.407 RESID 673 (F): C 175.473 175.473 176.606 -1.133 RESID 673 (F): CA 59.193 59.193 57.868 1.325 RESID 673 (F): CB 39.375 39.375 38.464 0.911 RESID 673 (F): H 7.942 7.942 8.278 -0.336 RESID 674 (S): N 114.868 114.868 123.569 -8.701 RESID 674 (S): HA 4.362 4.362 4.615 -0.253 RESID 674 (S): C 175.273 175.273 175.341 -0.068 RESID 674 (S): CA 58.612 58.612 58.273 0.339 RESID 674 (S): CB 63.602 63.602 62.205 1.397 RESID 674 (S): H 7.698 7.698 8.922 -1.224 RESID 675 (I): N 121.205 121.205 124.203 -2.998 RESID 675 (I): HA 3.969 3.969 4.133 -0.164 RESID 675 (I): C 176.696 176.696 177.305 -0.609 RESID 675 (I): CA 62.859 62.859 63.373 -0.514 RESID 675 (I): CB 38.416 38.416 37.194 1.222 RESID 675 (I): H 8.067 8.067 8.413 -0.346 RESID 676 (T): N 113.871 113.871 114.492 -0.621 RESID 676 (T): HA 3.934 3.934 3.919 0.015 RESID 676 (T): C 175.384 175.384 176.624 -1.240 RESID 676 (T): CA 64.588 64.588 66.239 -1.651 RESID 676 (T): CB 68.930 68.930 68.344 0.586 RESID 676 (T): H 7.819 7.819 8.616 -0.797 RESID 677 (N): N 119.341 119.341 118.985 0.356 RESID 677 (N): HA 4.567 4.567 4.768 -0.201 RESID 677 (N): C 175.940 175.940 176.716 -0.776 RESID 677 (N): CA 54.554 54.554 56.122 -1.568 RESID 677 (N): CB 38.121 38.121 38.390 -0.269 RESID 677 (N): H 7.989 7.989 7.960 0.029 RESID 678 (W): N 119.377 119.377 120.002 -0.625 RESID 678 (W): HA 4.591 4.591 4.658 -0.067 RESID 678 (W): C 176.785 176.785 177.440 -0.655 RESID 678 (W): CA 58.696 58.696 58.762 -0.066 RESID 678 (W): CB 29.644 29.644 29.904 -0.260 RESID 678 (W): H 7.792 7.792 8.288 -0.496 RESID 679 (L): N 117.934 117.934 120.278 -2.344 RESID 679 (L): HA 3.994 3.994 3.233 0.761 RESID 679 (L): C 177.430 177.430 177.648 -0.218 RESID 679 (L): CA 56.750 56.750 56.385 0.365 RESID 679 (L): CB 41.760 41.760 41.413 0.347 RESID 679 (L): H 7.752 7.752 8.429 -0.677 RESID 680 (W): N 117.268 117.268 120.352 -3.084 RESID 680 (W): HA 4.346 4.346 4.289 0.057 RESID 680 (W): C 176.340 176.340 176.477 -0.137 RESID 680 (W): CA 58.835 58.835 59.629 -0.794 RESID 680 (W): CB 29.188 29.188 29.143 0.045 RESID 680 (W): H 7.543 7.543 7.847 -0.304 RESID 681 (Y): N 116.283 116.283 120.112 -3.829 RESID 681 (Y): HA 4.170 4.170 3.375 0.795 RESID 681 (Y): C 175.607 175.607 175.751 -0.144 RESID 681 (Y): CA 59.670 59.670 59.752 -0.083 RESID 681 (Y): CB 39.117 39.117 38.989 0.128 RESID 681 (Y): H 7.473 7.473 7.319 0.154 RESID 682 (I): N 115.196 115.196 112.276 2.920 RESID 682 (I): HA 4.185 4.185 4.010 0.175 RESID 682 (I): C 174.317 174.317 176.505 -2.188 RESID 682 (I): CA 61.204 61.204 60.984 0.220 RESID 682 (I): CB 38.895 38.895 39.203 -0.308 RESID 682 (I): H 7.483 7.483 7.081 0.402 N HA C CA CB H RESID 659 (D): 1.569 -0.072 -0.429 0.144 -0.536 0.276 RESID 660 (L): 2.954 -0.263 -1.780 -0.403 0.316 0.299 RESID 661 (L): -2.374 0.111 -1.035 -1.854 0.323 0.227 RESID 662 (A): 1.984 0.201 -0.679 -0.385 1.714 -0.330 RESID 663 (L): -4.265 -0.079 0.362 -0.305 0.122 0.011 RESID 664 (D): -0.238 -0.026 -0.534 -0.765 0.767 -0.138 RESID 665 (S): 0.096 -0.126 0.981 0.038 -0.105 0.083 RESID 666 (W): -0.420 0.521 -0.252 -2.225 0.276 0.245 RESID 667 (K): -0.371 0.044 -0.614 -0.633 0.533 0.149 RESID 668 (N): -0.498 0.101 -0.816 -0.883 -0.337 0.368 RESID 669 (L): -0.683 -0.088 -0.202 0.459 0.306 0.018 RESID 670 (W): -2.559 0.131 -0.925 -0.468 -0.107 -0.576 RESID 671 (S): 1.270 -0.109 -0.122 -0.437 0.087 -0.019 RESID 672 (W): -0.202 0.111 -0.745 -1.009 -0.367 0.400 RESID 673 (F): -0.408 -0.407 -1.133 1.325 0.911 -0.336 RESID 674 (S): -8.701 -0.253 -0.068 0.339 1.397 -1.224 RESID 675 (I): -2.998 -0.164 -0.609 -0.514 1.222 -0.346 RESID 676 (T): -0.621 0.015 -1.240 -1.651 0.586 -0.797 RESID 677 (N): 0.356 -0.201 -0.776 -1.568 -0.269 0.029 RESID 678 (W): -0.625 -0.067 -0.655 -0.066 -0.260 -0.496 RESID 679 (L): -2.344 0.761 -0.218 0.365 0.347 -0.677 RESID 680 (W): -3.084 0.057 -0.137 -0.794 0.045 -0.304 RESID 681 (Y): -3.829 0.795 -0.144 -0.083 0.128 0.154 RESID 682 (I): 2.920 0.175 -2.188 0.220 -0.308 0.402 DATA CS_STAT_INFO N RMS: 2.679 ppm Count: 24 Average Difference: 0.961 +/- 2.554 ppm DATA CS_STAT_INFO HA RMS: 0.287 ppm Count: 25 Average Difference: -0.040 +/- 0.290 ppm DATA CS_STAT_INFO C RMS: 0.850 ppm Count: 25 Average Difference: 0.544 +/- 0.667 ppm DATA CS_STAT_INFO CA RMS: 0.914 ppm Count: 25 Average Difference: 0.417 +/- 0.830 ppm DATA CS_STAT_INFO CB RMS: 0.633 ppm Count: 25 Average Difference: -0.292 +/- 0.573 ppm DATA CS_STAT_INFO HN RMS: 0.429 ppm Count: 24 Average Difference: 0.108 +/- 0.424 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 658 (K): HA 4.287 4.287 3.926 0.361 RESID 658 (K): C 175.629 175.629 175.355 0.274 RESID 658 (K): CA 56.645 56.645 56.881 -0.236 RESID 658 (K): CB 32.996 32.996 31.495 1.501 RESID 659 (D): N 121.467 121.467 118.239 3.228 RESID 659 (D): HA 4.598 4.598 4.608 -0.010 RESID 659 (D): C 176.474 176.474 176.490 -0.016 RESID 659 (D): CA 54.221 54.221 53.811 0.410 RESID 659 (D): CB 41.329 41.329 41.825 -0.496 RESID 659 (D): H 8.348 8.348 8.149 0.199 RESID 660 (L): N 123.085 123.085 120.270 2.815 RESID 660 (L): HA 4.214 4.214 4.508 -0.294 RESID 660 (L): C 177.141 177.141 178.814 -1.673 RESID 660 (L): CA 56.500 56.500 56.726 -0.226 RESID 660 (L): CB 42.506 42.506 42.240 0.266 RESID 660 (L): H 8.501 8.501 8.192 0.309 RESID 661 (L): N 118.555 118.555 121.030 -2.475 RESID 661 (L): HA 4.360 4.360 4.232 0.128 RESID 661 (L): C 176.318 176.318 177.348 -1.030 RESID 661 (L): CA 54.844 54.844 56.703 -1.859 RESID 661 (L): CB 41.825 41.825 41.501 0.324 RESID 661 (L): H 8.130 8.130 7.912 0.218 RESID 662 (A): N 122.853 122.853 120.839 2.014 RESID 662 (A): HA 4.415 4.415 4.210 0.205 RESID 662 (A): C 177.941 177.941 178.523 -0.582 RESID 662 (A): CA 52.144 52.144 52.436 -0.292 RESID 662 (A): CB 19.346 19.346 17.635 1.711 RESID 662 (A): H 7.864 7.864 8.191 -0.327 RESID 663 (L): N 121.303 121.303 125.519 -4.216 RESID 663 (L): HA 4.199 4.199 4.272 -0.073 RESID 663 (L): C 177.963 177.963 177.696 0.267 RESID 663 (L): CA 56.639 56.639 57.050 -0.411 RESID 663 (L): CB 42.020 42.020 41.909 0.111 RESID 663 (L): H 8.314 8.314 8.260 0.054 RESID 664 (D): N 118.224 118.224 119.080 -0.856 RESID 664 (D): HA 4.441 4.441 4.442 -0.001 RESID 664 (D): C 177.541 177.541 178.547 -1.006 RESID 664 (D): CA 56.317 56.317 57.378 -1.061 RESID 664 (D): CB 40.913 40.913 40.245 0.668 RESID 664 (D): H 8.448 8.448 8.742 -0.294 RESID 665 (S): N 113.947 113.947 116.049 -2.102 RESID 665 (S): HA 4.361 4.361 4.427 -0.066 RESID 665 (S): C 175.562 175.562 175.526 0.036 RESID 665 (S): CA 60.048 60.048 59.459 0.589 RESID 665 (S): CB 63.503 63.503 63.360 0.143 RESID 665 (S): H 7.921 7.921 7.820 0.101 RESID 666 (W): N 122.464 122.464 123.417 -0.953 RESID 666 (W): HA 4.508 4.508 3.957 0.551 RESID 666 (W): C 177.118 177.118 177.077 0.041 RESID 666 (W): CA 58.835 58.835 60.703 -1.867 RESID 666 (W): CB 29.262 29.262 29.196 0.066 RESID 666 (W): H 8.048 8.048 7.808 0.240 RESID 667 (K): N 118.273 118.273 118.986 -0.713 RESID 667 (K): HA 3.931 3.931 3.820 0.111 RESID 667 (K): C 178.186 178.186 178.617 -0.431 RESID 667 (K): CA 59.464 59.464 59.677 -0.213 RESID 667 (K): CB 32.344 32.344 31.401 0.943 RESID 667 (K): H 7.876 7.876 7.740 0.136 RESID 668 (N): N 116.883 116.883 118.014 -1.131 RESID 668 (N): HA 4.637 4.637 4.557 0.080 RESID 668 (N): C 176.763 176.763 177.528 -0.765 RESID 668 (N): CA 54.804 54.804 55.610 -0.806 RESID 668 (N): CB 38.244 38.244 38.092 0.152 RESID 668 (N): H 8.117 8.117 7.785 0.332 RESID 669 (L): N 121.093 121.093 121.691 -0.598 RESID 669 (L): HA 4.005 4.005 4.145 -0.140 RESID 669 (L): C 177.519 177.519 177.840 -0.321 RESID 669 (L): CA 57.863 57.863 57.477 0.386 RESID 669 (L): CB 42.226 42.226 41.874 0.352 RESID 669 (L): H 7.833 7.833 7.834 -0.001 RESID 670 (W): N 116.959 116.959 119.265 -2.306 RESID 670 (W): HA 4.585 4.585 4.311 0.274 RESID 670 (W): C 177.496 177.496 179.030 -1.534 RESID 670 (W): CA 58.918 58.918 58.846 0.072 RESID 670 (W): CB 29.650 29.650 29.611 0.039 RESID 670 (W): H 7.864 7.864 8.453 -0.589 RESID 671 (S): N 113.455 113.455 114.532 -1.077 RESID 671 (S): HA 4.253 4.253 4.427 -0.174 RESID 671 (S): C 175.562 175.562 175.715 -0.153 RESID 671 (S): CA 60.643 60.643 61.901 -1.258 RESID 671 (S): CB 63.441 63.441 63.206 0.235 RESID 671 (S): H 7.950 7.950 8.221 -0.271 RESID 672 (W): N 121.536 121.536 122.082 -0.546 RESID 672 (W): HA 4.461 4.461 4.507 -0.046 RESID 672 (W): C 176.785 176.785 178.281 -1.496 RESID 672 (W): CA 59.160 59.160 60.746 -1.586 RESID 672 (W): CB 29.455 29.455 29.878 -0.423 RESID 672 (W): H 7.895 7.895 7.826 0.069 RESID 673 (F): N 118.414 118.414 119.352 -0.938 RESID 673 (F): HA 4.281 4.281 4.560 -0.279 RESID 673 (F): C 175.473 175.473 175.387 0.086 RESID 673 (F): CA 59.193 59.193 58.175 1.018 RESID 673 (F): CB 39.375 39.375 37.146 2.229 RESID 673 (F): H 7.942 7.942 7.923 0.019 RESID 674 (S): N 114.868 114.868 118.068 -3.200 RESID 674 (S): HA 4.362 4.362 4.612 -0.250 RESID 674 (S): C 175.273 175.273 175.388 -0.115 RESID 674 (S): CA 58.612 58.612 57.573 1.039 RESID 674 (S): CB 63.602 63.602 62.776 0.826 RESID 674 (S): H 7.698 7.698 8.338 -0.640 RESID 675 (I): N 121.205 121.205 123.238 -2.033 RESID 675 (I): HA 3.969 3.969 4.048 -0.079 RESID 675 (I): C 176.696 176.696 177.734 -1.038 RESID 675 (I): CA 62.859 62.859 63.864 -1.005 RESID 675 (I): CB 38.416 38.416 37.305 1.111 RESID 675 (I): H 8.067 8.067 7.381 0.686 RESID 676 (T): N 113.871 113.871 113.458 0.413 RESID 676 (T): HA 3.934 3.934 4.008 -0.074 RESID 676 (T): C 175.384 175.384 176.517 -1.133 RESID 676 (T): CA 64.588 64.588 66.096 -1.508 RESID 676 (T): CB 68.930 68.930 68.772 0.158 RESID 676 (T): H 7.819 7.819 8.607 -0.788 RESID 677 (N): N 119.341 119.341 118.454 0.887 RESID 677 (N): HA 4.567 4.567 4.632 -0.065 RESID 677 (N): C 175.940 175.940 176.964 -1.024 RESID 677 (N): CA 54.554 54.554 55.517 -0.963 RESID 677 (N): CB 38.121 38.121 39.108 -0.987 RESID 677 (N): H 7.989 7.989 8.029 -0.040 RESID 678 (W): N 119.377 119.377 120.150 -0.773 RESID 678 (W): HA 4.591 4.591 4.593 -0.002 RESID 678 (W): C 176.785 176.785 178.066 -1.281 RESID 678 (W): CA 58.696 58.696 59.314 -0.618 RESID 678 (W): CB 29.644 29.644 29.435 0.209 RESID 678 (W): H 7.792 7.792 8.164 -0.372 RESID 679 (L): N 117.934 117.934 120.017 -2.083 RESID 679 (L): HA 3.994 3.994 3.162 0.832 RESID 679 (L): C 177.430 177.430 177.903 -0.473 RESID 679 (L): CA 56.750 56.750 56.469 0.281 RESID 679 (L): CB 41.760 41.760 40.868 0.892 RESID 679 (L): H 7.752 7.752 8.276 -0.524 RESID 680 (W): N 117.268 117.268 119.356 -2.088 RESID 680 (W): HA 4.346 4.346 4.281 0.065 RESID 680 (W): C 176.340 176.340 177.724 -1.384 RESID 680 (W): CA 58.835 58.835 61.330 -2.495 RESID 680 (W): CB 29.188 29.188 29.438 -0.249 RESID 680 (W): H 7.543 7.543 7.508 0.035 RESID 681 (Y): N 116.283 116.283 119.556 -3.273 RESID 681 (Y): HA 4.170 4.170 4.337 -0.167 RESID 681 (Y): C 175.607 175.607 176.345 -0.738 RESID 681 (Y): CA 59.670 59.670 60.326 -0.656 RESID 681 (Y): CB 39.117 39.117 38.897 0.220 RESID 681 (Y): H 7.473 7.473 7.696 -0.223 RESID 682 (I): N 115.196 115.196 112.512 2.684 RESID 682 (I): HA 4.185 4.185 4.090 0.095 RESID 682 (I): C 174.317 174.317 176.601 -2.284 RESID 682 (I): CA 61.204 61.204 60.934 0.270 RESID 682 (I): CB 38.895 38.895 39.199 -0.304 RESID 682 (I): H 7.483 7.483 7.168 0.315 N HA C CA CB H RESID 659 (D): 3.228 -0.010 -0.016 0.410 -0.496 0.199 RESID 660 (L): 2.815 -0.294 -1.673 -0.226 0.266 0.309 RESID 661 (L): -2.475 0.128 -1.030 -1.859 0.324 0.218 RESID 662 (A): 2.014 0.205 -0.582 -0.292 1.711 -0.327 RESID 663 (L): -4.216 -0.073 0.267 -0.411 0.111 0.054 RESID 664 (D): -0.856 -0.001 -1.006 -1.061 0.668 -0.294 RESID 665 (S): -2.102 -0.066 0.036 0.589 0.143 0.101 RESID 666 (W): -0.953 0.551 0.041 -1.867 0.066 0.240 RESID 667 (K): -0.713 0.111 -0.431 -0.213 0.943 0.136 RESID 668 (N): -1.131 0.080 -0.765 -0.806 0.152 0.332 RESID 669 (L): -0.598 -0.140 -0.321 0.386 0.352 -0.001 RESID 670 (W): -2.306 0.274 -1.534 0.072 0.039 -0.589 RESID 671 (S): -1.077 -0.174 -0.153 -1.258 0.235 -0.271 RESID 672 (W): -0.546 -0.046 -1.496 -1.586 -0.423 0.069 RESID 673 (F): -0.938 -0.279 0.086 1.018 2.229 0.019 RESID 674 (S): -3.200 -0.250 -0.115 1.039 0.826 -0.640 RESID 675 (I): -2.033 -0.079 -1.038 -1.005 1.111 0.686 RESID 676 (T): 0.413 -0.074 -1.133 -1.508 0.158 -0.788 RESID 677 (N): 0.887 -0.065 -1.024 -0.963 -0.987 -0.040 RESID 678 (W): -0.773 -0.002 -1.281 -0.618 0.209 -0.372 RESID 679 (L): -2.083 0.832 -0.473 0.281 0.892 -0.524 RESID 680 (W): -2.088 0.065 -1.384 -2.495 -0.249 0.035 RESID 681 (Y): -3.273 -0.167 -0.738 -0.656 0.220 -0.223 RESID 682 (I): 2.684 0.095 -2.284 0.270 -0.304 0.315 DATA CS_STAT_INFO N RMS: 2.089 ppm Count: 24 Average Difference: 0.805 +/- 1.969 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 25 Average Difference: -0.039 +/- 0.257 ppm DATA CS_STAT_INFO C RMS: 0.976 ppm Count: 25 Average Difference: 0.711 +/- 0.683 ppm DATA CS_STAT_INFO CA RMS: 1.047 ppm Count: 25 Average Difference: 0.520 +/- 0.928 ppm DATA CS_STAT_INFO CB RMS: 0.807 ppm Count: 25 Average Difference: -0.388 +/- 0.722 ppm DATA CS_STAT_INFO HN RMS: 0.358 ppm Count: 24 Average Difference: 0.056 +/- 0.361 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 658 (K): HA 4.287 4.287 3.874 0.413 RESID 658 (K): C 175.629 175.629 174.881 0.748 RESID 658 (K): CA 56.645 56.645 57.306 -0.661 RESID 658 (K): CB 32.996 32.996 31.173 1.823 RESID 659 (D): N 121.467 121.467 118.551 2.916 RESID 659 (D): HA 4.598 4.598 4.620 -0.022 RESID 659 (D): C 176.474 176.474 177.158 -0.684 RESID 659 (D): CA 54.221 54.221 53.351 0.870 RESID 659 (D): CB 41.329 41.329 41.746 -0.417 RESID 659 (D): H 8.348 8.348 7.782 0.566 RESID 660 (L): N 123.085 123.085 120.260 2.825 RESID 660 (L): HA 4.214 4.214 4.427 -0.213 RESID 660 (L): C 177.141 177.141 179.277 -2.136 RESID 660 (L): CA 56.500 56.500 57.470 -0.970 RESID 660 (L): CB 42.506 42.506 42.029 0.477 RESID 660 (L): H 8.501 8.501 8.326 0.175 RESID 661 (L): N 118.555 118.555 120.772 -2.217 RESID 661 (L): HA 4.360 4.360 4.246 0.114 RESID 661 (L): C 176.318 176.318 177.335 -1.017 RESID 661 (L): CA 54.844 54.844 56.697 -1.853 RESID 661 (L): CB 41.825 41.825 41.505 0.320 RESID 661 (L): H 8.130 8.130 7.882 0.248 RESID 662 (A): N 122.853 122.853 120.989 1.864 RESID 662 (A): HA 4.415 4.415 4.227 0.188 RESID 662 (A): C 177.941 177.941 178.698 -0.757 RESID 662 (A): CA 52.144 52.144 52.556 -0.412 RESID 662 (A): CB 19.346 19.346 17.647 1.699 RESID 662 (A): H 7.864 7.864 8.185 -0.321 RESID 663 (L): N 121.303 121.303 125.613 -4.310 RESID 663 (L): HA 4.199 4.199 4.277 -0.078 RESID 663 (L): C 177.963 177.963 177.718 0.245 RESID 663 (L): CA 56.639 56.639 57.099 -0.460 RESID 663 (L): CB 42.020 42.020 41.930 0.090 RESID 663 (L): H 8.314 8.314 8.281 0.033 RESID 664 (D): N 118.224 118.224 118.294 -0.070 RESID 664 (D): HA 4.441 4.441 4.442 -0.001 RESID 664 (D): C 177.541 177.541 177.986 -0.445 RESID 664 (D): CA 56.317 56.317 57.209 -0.892 RESID 664 (D): CB 40.913 40.913 40.197 0.716 RESID 664 (D): H 8.448 8.448 8.522 -0.074 RESID 665 (S): N 113.947 113.947 113.416 0.531 RESID 665 (S): HA 4.361 4.361 4.533 -0.172 RESID 665 (S): C 175.562 175.562 175.160 0.402 RESID 665 (S): CA 60.048 60.048 58.573 1.475 RESID 665 (S): CB 63.503 63.503 63.372 0.131 RESID 665 (S): H 7.921 7.921 7.762 0.159 RESID 666 (W): N 122.464 122.464 123.362 -0.898 RESID 666 (W): HA 4.508 4.508 4.054 0.454 RESID 666 (W): C 177.118 177.118 177.420 -0.302 RESID 666 (W): CA 58.835 58.835 60.463 -1.628 RESID 666 (W): CB 29.262 29.262 29.052 0.209 RESID 666 (W): H 8.048 8.048 7.815 0.233 RESID 667 (K): N 118.273 118.273 119.118 -0.845 RESID 667 (K): HA 3.931 3.931 3.878 0.053 RESID 667 (K): C 178.186 178.186 178.606 -0.420 RESID 667 (K): CA 59.464 59.464 60.349 -0.885 RESID 667 (K): CB 32.344 32.344 31.908 0.436 RESID 667 (K): H 7.876 7.876 7.735 0.141 RESID 668 (N): N 116.883 116.883 117.060 -0.177 RESID 668 (N): HA 4.637 4.637 4.506 0.131 RESID 668 (N): C 176.763 176.763 177.444 -0.681 RESID 668 (N): CA 54.804 54.804 55.665 -0.861 RESID 668 (N): CB 38.244 38.244 38.125 0.119 RESID 668 (N): H 8.117 8.117 7.855 0.262 RESID 669 (L): N 121.093 121.093 121.892 -0.799 RESID 669 (L): HA 4.005 4.005 4.090 -0.085 RESID 669 (L): C 177.519 177.519 177.496 0.023 RESID 669 (L): CA 57.863 57.863 57.054 0.809 RESID 669 (L): CB 42.226 42.226 41.073 1.153 RESID 669 (L): H 7.833 7.833 7.736 0.097 RESID 670 (W): N 116.959 116.959 119.037 -2.078 RESID 670 (W): HA 4.585 4.585 4.474 0.111 RESID 670 (W): C 177.496 177.496 178.208 -0.712 RESID 670 (W): CA 58.918 58.918 59.185 -0.267 RESID 670 (W): CB 29.650 29.650 29.548 0.102 RESID 670 (W): H 7.864 7.864 8.570 -0.706 RESID 671 (S): N 113.455 113.455 111.912 1.543 RESID 671 (S): HA 4.253 4.253 4.424 -0.171 RESID 671 (S): C 175.562 175.562 175.616 -0.054 RESID 671 (S): CA 60.643 60.643 61.282 -0.639 RESID 671 (S): CB 63.441 63.441 63.452 -0.011 RESID 671 (S): H 7.950 7.950 7.891 0.059 RESID 672 (W): N 121.536 121.536 121.204 0.332 RESID 672 (W): HA 4.461 4.461 4.398 0.063 RESID 672 (W): C 176.785 176.785 177.467 -0.682 RESID 672 (W): CA 59.160 59.160 60.309 -1.149 RESID 672 (W): CB 29.455 29.455 30.053 -0.598 RESID 672 (W): H 7.895 7.895 7.556 0.339 RESID 673 (F): N 118.414 118.414 119.756 -1.342 RESID 673 (F): HA 4.281 4.281 4.634 -0.353 RESID 673 (F): C 175.473 175.473 175.285 0.188 RESID 673 (F): CA 59.193 59.193 57.410 1.783 RESID 673 (F): CB 39.375 39.375 37.926 1.449 RESID 673 (F): H 7.942 7.942 8.058 -0.116 RESID 674 (S): N 114.868 114.868 119.496 -4.628 RESID 674 (S): HA 4.362 4.362 4.706 -0.344 RESID 674 (S): C 175.273 175.273 175.539 -0.266 RESID 674 (S): CA 58.612 58.612 57.318 1.294 RESID 674 (S): CB 63.602 63.602 62.696 0.907 RESID 674 (S): H 7.698 7.698 8.327 -0.629 RESID 675 (I): N 121.205 121.205 124.475 -3.270 RESID 675 (I): HA 3.969 3.969 4.164 -0.195 RESID 675 (I): C 176.696 176.696 177.473 -0.777 RESID 675 (I): CA 62.859 62.859 63.499 -0.640 RESID 675 (I): CB 38.416 38.416 37.075 1.341 RESID 675 (I): H 8.067 8.067 7.668 0.399 RESID 676 (T): N 113.871 113.871 112.055 1.816 RESID 676 (T): HA 3.934 3.934 3.912 0.022 RESID 676 (T): C 175.384 175.384 176.705 -1.321 RESID 676 (T): CA 64.588 64.588 66.151 -1.563 RESID 676 (T): CB 68.930 68.930 68.357 0.573 RESID 676 (T): H 7.819 7.819 8.641 -0.822 RESID 677 (N): N 119.341 119.341 119.484 -0.143 RESID 677 (N): HA 4.567 4.567 4.766 -0.199 RESID 677 (N): C 175.940 175.940 176.739 -0.799 RESID 677 (N): CA 54.554 54.554 55.726 -1.172 RESID 677 (N): CB 38.121 38.121 39.093 -0.972 RESID 677 (N): H 7.989 7.989 8.023 -0.034 RESID 678 (W): N 119.377 119.377 119.461 -0.084 RESID 678 (W): HA 4.591 4.591 4.659 -0.068 RESID 678 (W): C 176.785 176.785 177.702 -0.917 RESID 678 (W): CA 58.696 58.696 59.008 -0.312 RESID 678 (W): CB 29.644 29.644 29.963 -0.319 RESID 678 (W): H 7.792 7.792 8.260 -0.468 RESID 679 (L): N 117.934 117.934 120.260 -2.326 RESID 679 (L): HA 3.994 3.994 3.223 0.771 RESID 679 (L): C 177.430 177.430 177.652 -0.222 RESID 679 (L): CA 56.750 56.750 56.423 0.327 RESID 679 (L): CB 41.760 41.760 41.425 0.335 RESID 679 (L): H 7.752 7.752 8.445 -0.693 RESID 680 (W): N 117.268 117.268 120.950 -3.682 RESID 680 (W): HA 4.346 4.346 4.270 0.076 RESID 680 (W): C 176.340 176.340 176.185 0.155 RESID 680 (W): CA 58.835 58.835 59.475 -0.640 RESID 680 (W): CB 29.188 29.188 28.979 0.209 RESID 680 (W): H 7.543 7.543 7.815 -0.272 RESID 681 (Y): N 116.283 116.283 121.077 -4.794 RESID 681 (Y): HA 4.170 4.170 3.392 0.778 RESID 681 (Y): C 175.607 175.607 175.643 -0.036 RESID 681 (Y): CA 59.670 59.670 59.571 0.099 RESID 681 (Y): CB 39.117 39.117 38.691 0.426 RESID 681 (Y): H 7.473 7.473 7.360 0.113 RESID 682 (I): N 115.196 115.196 112.382 2.814 RESID 682 (I): HA 4.185 4.185 3.982 0.203 RESID 682 (I): C 174.317 174.317 176.423 -2.106 RESID 682 (I): CA 61.204 61.204 61.002 0.202 RESID 682 (I): CB 38.895 38.895 39.159 -0.264 RESID 682 (I): H 7.483 7.483 7.029 0.454 N HA C CA CB H RESID 659 (D): 2.916 -0.022 -0.684 0.870 -0.417 0.566 RESID 660 (L): 2.825 -0.213 -2.136 -0.970 0.477 0.175 RESID 661 (L): -2.217 0.114 -1.017 -1.853 0.320 0.248 RESID 662 (A): 1.864 0.188 -0.757 -0.412 1.699 -0.321 RESID 663 (L): -4.310 -0.078 0.245 -0.460 0.090 0.033 RESID 664 (D): -0.070 -0.001 -0.445 -0.892 0.716 -0.074 RESID 665 (S): 0.531 -0.172 0.402 1.475 0.131 0.159 RESID 666 (W): -0.898 0.454 -0.302 -1.628 0.209 0.233 RESID 667 (K): -0.845 0.053 -0.420 -0.885 0.436 0.141 RESID 668 (N): -0.177 0.131 -0.681 -0.861 0.119 0.262 RESID 669 (L): -0.799 -0.085 0.023 0.809 1.153 0.097 RESID 670 (W): -2.078 0.111 -0.712 -0.267 0.102 -0.706 RESID 671 (S): 1.543 -0.171 -0.054 -0.639 -0.011 0.059 RESID 672 (W): 0.332 0.063 -0.682 -1.149 -0.598 0.339 RESID 673 (F): -1.342 -0.353 0.188 1.783 1.449 -0.116 RESID 674 (S): -4.628 -0.344 -0.266 1.294 0.907 -0.629 RESID 675 (I): -3.270 -0.195 -0.777 -0.640 1.341 0.399 RESID 676 (T): 1.816 0.022 -1.321 -1.563 0.573 -0.822 RESID 677 (N): -0.143 -0.199 -0.799 -1.172 -0.972 -0.034 RESID 678 (W): -0.084 -0.068 -0.917 -0.312 -0.319 -0.468 RESID 679 (L): -2.326 0.771 -0.222 0.327 0.335 -0.693 RESID 680 (W): -3.682 0.076 0.155 -0.640 0.209 -0.272 RESID 681 (Y): -4.794 0.778 -0.036 0.099 0.426 0.113 RESID 682 (I): 2.814 0.203 -2.106 0.202 -0.264 0.454 DATA CS_STAT_INFO N RMS: 2.414 ppm Count: 24 Average Difference: 0.709 +/- 2.357 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 25 Average Difference: -0.059 +/- 0.293 ppm DATA CS_STAT_INFO C RMS: 0.843 ppm Count: 25 Average Difference: 0.503 +/- 0.691 ppm DATA CS_STAT_INFO CA RMS: 1.006 ppm Count: 25 Average Difference: 0.326 +/- 0.971 ppm DATA CS_STAT_INFO CB RMS: 0.792 ppm Count: 25 Average Difference: -0.397 +/- 0.700 ppm DATA CS_STAT_INFO HN RMS: 0.385 ppm Count: 24 Average Difference: 0.036 +/- 0.391 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 658 (K): HA 4.287 4.287 4.592 -0.305 RESID 658 (K): C 175.629 175.629 174.986 0.643 RESID 658 (K): CA 56.645 56.645 55.637 1.008 RESID 658 (K): CB 32.996 32.996 33.009 -0.013 RESID 659 (D): N 121.467 121.467 120.988 0.479 RESID 659 (D): HA 4.598 4.598 4.623 -0.025 RESID 659 (D): C 176.474 176.474 176.699 -0.225 RESID 659 (D): CA 54.221 54.221 53.777 0.444 RESID 659 (D): CB 41.329 41.329 42.142 -0.812 RESID 659 (D): H 8.348 8.348 8.014 0.334 RESID 660 (L): N 123.085 123.085 120.259 2.826 RESID 660 (L): HA 4.214 4.214 4.400 -0.186 RESID 660 (L): C 177.141 177.141 179.241 -2.100 RESID 660 (L): CA 56.500 56.500 57.251 -0.751 RESID 660 (L): CB 42.506 42.506 42.081 0.425 RESID 660 (L): H 8.501 8.501 8.282 0.219 RESID 661 (L): N 118.555 118.555 120.809 -2.254 RESID 661 (L): HA 4.360 4.360 4.240 0.120 RESID 661 (L): C 176.318 176.318 177.347 -1.029 RESID 661 (L): CA 54.844 54.844 56.713 -1.869 RESID 661 (L): CB 41.825 41.825 41.497 0.328 RESID 661 (L): H 8.130 8.130 7.904 0.226 RESID 662 (A): N 122.853 122.853 120.897 1.956 RESID 662 (A): HA 4.415 4.415 4.284 0.131 RESID 662 (A): C 177.941 177.941 178.465 -0.524 RESID 662 (A): CA 52.144 52.144 52.691 -0.548 RESID 662 (A): CB 19.346 19.346 17.660 1.686 RESID 662 (A): H 7.864 7.864 8.104 -0.240 RESID 663 (L): N 121.303 121.303 125.966 -4.663 RESID 663 (L): HA 4.199 4.199 4.279 -0.080 RESID 663 (L): C 177.963 177.963 178.135 -0.172 RESID 663 (L): CA 56.639 56.639 57.020 -0.381 RESID 663 (L): CB 42.020 42.020 41.920 0.100 RESID 663 (L): H 8.314 8.314 8.320 -0.006 RESID 664 (D): N 118.224 118.224 119.137 -0.913 RESID 664 (D): HA 4.441 4.441 4.463 -0.022 RESID 664 (D): C 177.541 177.541 177.809 -0.268 RESID 664 (D): CA 56.317 56.317 56.989 -0.672 RESID 664 (D): CB 40.913 40.913 40.708 0.205 RESID 664 (D): H 8.448 8.448 8.552 -0.104 RESID 665 (S): N 113.947 113.947 113.748 0.199 RESID 665 (S): HA 4.361 4.361 4.500 -0.139 RESID 665 (S): C 175.562 175.562 175.846 -0.284 RESID 665 (S): CA 60.048 60.048 59.812 0.236 RESID 665 (S): CB 63.503 63.503 63.868 -0.366 RESID 665 (S): H 7.921 7.921 7.833 0.088 RESID 666 (W): N 122.464 122.464 123.663 -1.199 RESID 666 (W): HA 4.508 4.508 4.035 0.473 RESID 666 (W): C 177.118 177.118 177.198 -0.080 RESID 666 (W): CA 58.835 58.835 60.856 -2.021 RESID 666 (W): CB 29.262 29.262 28.909 0.353 RESID 666 (W): H 8.048 8.048 7.821 0.227 RESID 667 (K): N 118.273 118.273 118.503 -0.230 RESID 667 (K): HA 3.931 3.931 3.881 0.050 RESID 667 (K): C 178.186 178.186 178.887 -0.701 RESID 667 (K): CA 59.464 59.464 60.023 -0.559 RESID 667 (K): CB 32.344 32.344 31.783 0.561 RESID 667 (K): H 7.876 7.876 7.673 0.203 RESID 668 (N): N 116.883 116.883 117.132 -0.249 RESID 668 (N): HA 4.637 4.637 4.579 0.058 RESID 668 (N): C 176.763 176.763 177.510 -0.747 RESID 668 (N): CA 54.804 54.804 55.483 -0.678 RESID 668 (N): CB 38.244 38.244 38.405 -0.161 RESID 668 (N): H 8.117 8.117 7.758 0.359 RESID 669 (L): N 121.093 121.093 121.491 -0.398 RESID 669 (L): HA 4.005 4.005 4.140 -0.135 RESID 669 (L): C 177.519 177.519 177.954 -0.435 RESID 669 (L): CA 57.863 57.863 57.436 0.427 RESID 669 (L): CB 42.226 42.226 41.916 0.310 RESID 669 (L): H 7.833 7.833 7.796 0.037 RESID 670 (W): N 116.959 116.959 118.929 -1.970 RESID 670 (W): HA 4.585 4.585 4.480 0.105 RESID 670 (W): C 177.496 177.496 178.147 -0.651 RESID 670 (W): CA 58.918 58.918 59.343 -0.425 RESID 670 (W): CB 29.650 29.650 29.737 -0.087 RESID 670 (W): H 7.864 7.864 8.409 -0.545 RESID 671 (S): N 113.455 113.455 112.022 1.433 RESID 671 (S): HA 4.253 4.253 4.450 -0.197 RESID 671 (S): C 175.562 175.562 176.006 -0.444 RESID 671 (S): CA 60.643 60.643 60.944 -0.301 RESID 671 (S): CB 63.441 63.441 63.203 0.238 RESID 671 (S): H 7.950 7.950 7.970 -0.020 RESID 672 (W): N 121.536 121.536 122.260 -0.724 RESID 672 (W): HA 4.461 4.461 4.373 0.088 RESID 672 (W): C 176.785 176.785 176.969 -0.184 RESID 672 (W): CA 59.160 59.160 60.685 -1.525 RESID 672 (W): CB 29.455 29.455 29.826 -0.371 RESID 672 (W): H 7.895 7.895 7.623 0.272 RESID 673 (F): N 118.414 118.414 119.090 -0.676 RESID 673 (F): HA 4.281 4.281 4.664 -0.383 RESID 673 (F): C 175.473 175.473 176.429 -0.956 RESID 673 (F): CA 59.193 59.193 58.256 0.937 RESID 673 (F): CB 39.375 39.375 38.322 1.053 RESID 673 (F): H 7.942 7.942 8.198 -0.256 RESID 674 (S): N 114.868 114.868 123.334 -8.466 RESID 674 (S): HA 4.362 4.362 4.656 -0.294 RESID 674 (S): C 175.273 175.273 175.201 0.072 RESID 674 (S): CA 58.612 58.612 57.783 0.828 RESID 674 (S): CB 63.602 63.602 62.360 1.242 RESID 674 (S): H 7.698 7.698 8.736 -1.038 RESID 675 (I): N 121.205 121.205 124.142 -2.937 RESID 675 (I): HA 3.969 3.969 4.163 -0.194 RESID 675 (I): C 176.696 176.696 177.595 -0.899 RESID 675 (I): CA 62.859 62.859 63.968 -1.109 RESID 675 (I): CB 38.416 38.416 37.160 1.256 RESID 675 (I): H 8.067 8.067 7.958 0.109 RESID 676 (T): N 113.871 113.871 112.745 1.126 RESID 676 (T): HA 3.934 3.934 3.938 -0.004 RESID 676 (T): C 175.384 175.384 176.689 -1.305 RESID 676 (T): CA 64.588 64.588 65.942 -1.354 RESID 676 (T): CB 68.930 68.930 68.149 0.781 RESID 676 (T): H 7.819 7.819 8.663 -0.844 RESID 677 (N): N 119.341 119.341 119.803 -0.462 RESID 677 (N): HA 4.567 4.567 4.780 -0.213 RESID 677 (N): C 175.940 175.940 176.792 -0.852 RESID 677 (N): CA 54.554 54.554 55.607 -1.053 RESID 677 (N): CB 38.121 38.121 39.116 -0.995 RESID 677 (N): H 7.989 7.989 8.032 -0.043 RESID 678 (W): N 119.377 119.377 119.529 -0.152 RESID 678 (W): HA 4.591 4.591 4.651 -0.060 RESID 678 (W): C 176.785 176.785 177.846 -1.061 RESID 678 (W): CA 58.696 58.696 58.960 -0.264 RESID 678 (W): CB 29.644 29.644 29.819 -0.175 RESID 678 (W): H 7.792 7.792 8.185 -0.393 RESID 679 (L): N 117.934 117.934 120.169 -2.235 RESID 679 (L): HA 3.994 3.994 3.131 0.863 RESID 679 (L): C 177.430 177.430 177.888 -0.458 RESID 679 (L): CA 56.750 56.750 56.669 0.081 RESID 679 (L): CB 41.760 41.760 40.852 0.908 RESID 679 (L): H 7.752 7.752 8.503 -0.751 RESID 680 (W): N 117.268 117.268 119.701 -2.433 RESID 680 (W): HA 4.346 4.346 4.276 0.070 RESID 680 (W): C 176.340 176.340 177.678 -1.338 RESID 680 (W): CA 58.835 58.835 60.662 -1.827 RESID 680 (W): CB 29.188 29.188 29.499 -0.311 RESID 680 (W): H 7.543 7.543 7.863 -0.320 RESID 681 (Y): N 116.283 116.283 119.232 -2.949 RESID 681 (Y): HA 4.170 4.170 4.360 -0.190 RESID 681 (Y): C 175.607 175.607 176.386 -0.779 RESID 681 (Y): CA 59.670 59.670 60.692 -1.022 RESID 681 (Y): CB 39.117 39.117 39.107 0.010 RESID 681 (Y): H 7.473 7.473 7.757 -0.284 RESID 682 (I): N 115.196 115.196 113.021 2.175 RESID 682 (I): HA 4.185 4.185 4.064 0.121 RESID 682 (I): C 174.317 174.317 176.165 -1.848 RESID 682 (I): CA 61.204 61.204 60.827 0.377 RESID 682 (I): CB 38.895 38.895 39.215 -0.320 RESID 682 (I): H 7.483 7.483 7.168 0.316 N HA C CA CB H RESID 659 (D): 0.479 -0.025 -0.225 0.444 -0.812 0.334 RESID 660 (L): 2.826 -0.186 -2.100 -0.751 0.425 0.219 RESID 661 (L): -2.254 0.120 -1.029 -1.869 0.328 0.226 RESID 662 (A): 1.956 0.131 -0.524 -0.548 1.686 -0.240 RESID 663 (L): -4.663 -0.080 -0.172 -0.381 0.100 -0.006 RESID 664 (D): -0.913 -0.022 -0.268 -0.672 0.205 -0.104 RESID 665 (S): 0.199 -0.139 -0.284 0.236 -0.366 0.088 RESID 666 (W): -1.199 0.473 -0.080 -2.021 0.353 0.227 RESID 667 (K): -0.230 0.050 -0.701 -0.559 0.561 0.203 RESID 668 (N): -0.249 0.058 -0.747 -0.678 -0.161 0.359 RESID 669 (L): -0.398 -0.135 -0.435 0.427 0.310 0.037 RESID 670 (W): -1.970 0.105 -0.651 -0.425 -0.087 -0.545 RESID 671 (S): 1.433 -0.197 -0.444 -0.301 0.238 -0.020 RESID 672 (W): -0.724 0.088 -0.184 -1.525 -0.371 0.272 RESID 673 (F): -0.676 -0.383 -0.956 0.937 1.053 -0.256 RESID 674 (S): -8.466 -0.294 0.072 0.828 1.242 -1.038 RESID 675 (I): -2.937 -0.194 -0.899 -1.109 1.256 0.109 RESID 676 (T): 1.126 -0.004 -1.305 -1.354 0.781 -0.844 RESID 677 (N): -0.462 -0.213 -0.852 -1.053 -0.995 -0.043 RESID 678 (W): -0.152 -0.060 -1.061 -0.264 -0.175 -0.393 RESID 679 (L): -2.235 0.863 -0.458 0.081 0.908 -0.751 RESID 680 (W): -2.433 0.070 -1.338 -1.827 -0.311 -0.320 RESID 681 (Y): -2.949 -0.190 -0.779 -1.022 0.010 -0.284 RESID 682 (I): 2.175 0.121 -1.848 0.377 -0.320 0.316 DATA CS_STAT_INFO N RMS: 2.537 ppm Count: 24 Average Difference: 0.947 +/- 2.405 ppm DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 25 Average Difference: 0.014 +/- 0.259 ppm DATA CS_STAT_INFO C RMS: 0.885 ppm Count: 25 Average Difference: 0.665 +/- 0.596 ppm DATA CS_STAT_INFO CA RMS: 0.984 ppm Count: 25 Average Difference: 0.481 +/- 0.876 ppm DATA CS_STAT_INFO CB RMS: 0.682 ppm Count: 25 Average Difference: -0.234 +/- 0.654 ppm DATA CS_STAT_INFO HN RMS: 0.395 ppm Count: 24 Average Difference: 0.102 +/- 0.390 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 658 (K): HA 4.287 4.287 4.532 -0.245 RESID 658 (K): C 175.629 175.629 175.261 0.368 RESID 658 (K): CA 56.645 56.645 55.546 1.099 RESID 658 (K): CB 32.996 32.996 33.390 -0.394 RESID 659 (D): N 121.467 121.467 120.436 1.031 RESID 659 (D): HA 4.598 4.598 4.698 -0.100 RESID 659 (D): C 176.474 176.474 176.624 -0.150 RESID 659 (D): CA 54.221 54.221 54.015 0.206 RESID 659 (D): CB 41.329 41.329 42.512 -1.183 RESID 659 (D): H 8.348 8.348 8.204 0.144 RESID 660 (L): N 123.085 123.085 120.241 2.844 RESID 660 (L): HA 4.214 4.214 4.421 -0.207 RESID 660 (L): C 177.141 177.141 179.635 -2.494 RESID 660 (L): CA 56.500 56.500 56.964 -0.464 RESID 660 (L): CB 42.506 42.506 42.198 0.308 RESID 660 (L): H 8.501 8.501 8.411 0.090 RESID 661 (L): N 118.555 118.555 121.059 -2.504 RESID 661 (L): HA 4.360 4.360 4.230 0.130 RESID 661 (L): C 176.318 176.318 177.351 -1.033 RESID 661 (L): CA 54.844 54.844 56.756 -1.912 RESID 661 (L): CB 41.825 41.825 41.484 0.341 RESID 661 (L): H 8.130 8.130 7.929 0.201 RESID 662 (A): N 122.853 122.853 121.150 1.703 RESID 662 (A): HA 4.415 4.415 4.223 0.192 RESID 662 (A): C 177.941 177.941 178.629 -0.688 RESID 662 (A): CA 52.144 52.144 52.612 -0.468 RESID 662 (A): CB 19.346 19.346 17.482 1.864 RESID 662 (A): H 7.864 7.864 8.154 -0.290 RESID 663 (L): N 121.303 121.303 124.997 -3.694 RESID 663 (L): HA 4.199 4.199 4.257 -0.058 RESID 663 (L): C 177.963 177.963 177.320 0.643 RESID 663 (L): CA 56.639 56.639 56.914 -0.276 RESID 663 (L): CB 42.020 42.020 41.929 0.091 RESID 663 (L): H 8.314 8.314 8.196 0.118 RESID 664 (D): N 118.224 118.224 116.856 1.368 RESID 664 (D): HA 4.441 4.441 4.413 0.028 RESID 664 (D): C 177.541 177.541 177.403 0.138 RESID 664 (D): CA 56.317 56.317 56.676 -0.359 RESID 664 (D): CB 40.913 40.913 39.938 0.975 RESID 664 (D): H 8.448 8.448 8.569 -0.121 RESID 665 (S): N 113.947 113.947 112.251 1.696 RESID 665 (S): HA 4.361 4.361 4.496 -0.135 RESID 665 (S): C 175.562 175.562 175.785 -0.223 RESID 665 (S): CA 60.048 60.048 59.315 0.733 RESID 665 (S): CB 63.503 63.503 63.610 -0.107 RESID 665 (S): H 7.921 7.921 7.681 0.240 RESID 666 (W): N 122.464 122.464 124.020 -1.556 RESID 666 (W): HA 4.508 4.508 3.984 0.524 RESID 666 (W): C 177.118 177.118 177.364 -0.246 RESID 666 (W): CA 58.835 58.835 60.538 -1.703 RESID 666 (W): CB 29.262 29.262 29.307 -0.045 RESID 666 (W): H 8.048 8.048 7.747 0.301 RESID 667 (K): N 118.273 118.273 118.641 -0.368 RESID 667 (K): HA 3.931 3.931 3.800 0.131 RESID 667 (K): C 178.186 178.186 178.520 -0.334 RESID 667 (K): CA 59.464 59.464 59.710 -0.246 RESID 667 (K): CB 32.344 32.344 31.381 0.963 RESID 667 (K): H 7.876 7.876 7.826 0.050 RESID 668 (N): N 116.883 116.883 117.552 -0.669 RESID 668 (N): HA 4.637 4.637 4.563 0.074 RESID 668 (N): C 176.763 176.763 177.543 -0.780 RESID 668 (N): CA 54.804 54.804 55.349 -0.545 RESID 668 (N): CB 38.244 38.244 38.495 -0.251 RESID 668 (N): H 8.117 8.117 7.734 0.383 RESID 669 (L): N 121.093 121.093 121.499 -0.406 RESID 669 (L): HA 4.005 4.005 4.099 -0.094 RESID 669 (L): C 177.519 177.519 177.800 -0.281 RESID 669 (L): CA 57.863 57.863 57.340 0.523 RESID 669 (L): CB 42.226 42.226 41.909 0.317 RESID 669 (L): H 7.833 7.833 7.889 -0.056 RESID 670 (W): N 116.959 116.959 119.098 -2.139 RESID 670 (W): HA 4.585 4.585 4.325 0.260 RESID 670 (W): C 177.496 177.496 179.222 -1.726 RESID 670 (W): CA 58.918 58.918 59.081 -0.163 RESID 670 (W): CB 29.650 29.650 29.626 0.024 RESID 670 (W): H 7.864 7.864 8.470 -0.606 RESID 671 (S): N 113.455 113.455 114.210 -0.755 RESID 671 (S): HA 4.253 4.253 4.412 -0.159 RESID 671 (S): C 175.562 175.562 175.923 -0.361 RESID 671 (S): CA 60.643 60.643 60.837 -0.195 RESID 671 (S): CB 63.441 63.441 63.017 0.424 RESID 671 (S): H 7.950 7.950 8.165 -0.215 RESID 672 (W): N 121.536 121.536 120.964 0.572 RESID 672 (W): HA 4.461 4.461 4.500 -0.039 RESID 672 (W): C 176.785 176.785 177.846 -1.061 RESID 672 (W): CA 59.160 59.160 60.142 -0.983 RESID 672 (W): CB 29.455 29.455 30.013 -0.558 RESID 672 (W): H 7.895 7.895 7.726 0.169 RESID 673 (F): N 118.414 118.414 119.034 -0.620 RESID 673 (F): HA 4.281 4.281 4.634 -0.353 RESID 673 (F): C 175.473 175.473 175.453 0.020 RESID 673 (F): CA 59.193 59.193 57.805 1.388 RESID 673 (F): CB 39.375 39.375 37.439 1.936 RESID 673 (F): H 7.942 7.942 7.854 0.088 RESID 674 (S): N 114.868 114.868 117.580 -2.712 RESID 674 (S): HA 4.362 4.362 4.657 -0.295 RESID 674 (S): C 175.273 175.273 175.503 -0.230 RESID 674 (S): CA 58.612 58.612 56.379 2.233 RESID 674 (S): CB 63.602 63.602 62.444 1.158 RESID 674 (S): H 7.698 7.698 7.907 -0.209 RESID 675 (I): N 121.205 121.205 122.505 -1.300 RESID 675 (I): HA 3.969 3.969 4.077 -0.108 RESID 675 (I): C 176.696 176.696 177.799 -1.103 RESID 675 (I): CA 62.859 62.859 63.576 -0.717 RESID 675 (I): CB 38.416 38.416 37.387 1.029 RESID 675 (I): H 8.067 8.067 7.440 0.627 RESID 676 (T): N 113.871 113.871 111.847 2.024 RESID 676 (T): HA 3.934 3.934 3.923 0.011 RESID 676 (T): C 175.384 175.384 176.682 -1.298 RESID 676 (T): CA 64.588 64.588 66.079 -1.491 RESID 676 (T): CB 68.930 68.930 68.396 0.534 RESID 676 (T): H 7.819 7.819 8.609 -0.790 RESID 677 (N): N 119.341 119.341 119.493 -0.152 RESID 677 (N): HA 4.567 4.567 4.760 -0.193 RESID 677 (N): C 175.940 175.940 176.747 -0.807 RESID 677 (N): CA 54.554 54.554 55.543 -0.989 RESID 677 (N): CB 38.121 38.121 39.048 -0.927 RESID 677 (N): H 7.989 7.989 8.082 -0.093 RESID 678 (W): N 119.377 119.377 119.480 -0.103 RESID 678 (W): HA 4.591 4.591 4.619 -0.028 RESID 678 (W): C 176.785 176.785 177.735 -0.950 RESID 678 (W): CA 58.696 58.696 59.018 -0.322 RESID 678 (W): CB 29.644 29.644 29.810 -0.166 RESID 678 (W): H 7.792 7.792 8.211 -0.419 RESID 679 (L): N 117.934 117.934 120.159 -2.225 RESID 679 (L): HA 3.994 3.994 3.209 0.785 RESID 679 (L): C 177.430 177.430 177.662 -0.232 RESID 679 (L): CA 56.750 56.750 56.374 0.376 RESID 679 (L): CB 41.760 41.760 41.390 0.370 RESID 679 (L): H 7.752 7.752 8.383 -0.631 RESID 680 (W): N 117.268 117.268 120.890 -3.622 RESID 680 (W): HA 4.346 4.346 4.268 0.078 RESID 680 (W): C 176.340 176.340 176.180 0.160 RESID 680 (W): CA 58.835 58.835 59.435 -0.600 RESID 680 (W): CB 29.188 29.188 28.968 0.220 RESID 680 (W): H 7.543 7.543 7.700 -0.157 RESID 681 (Y): N 116.283 116.283 121.083 -4.800 RESID 681 (Y): HA 4.170 4.170 3.377 0.793 RESID 681 (Y): C 175.607 175.607 175.647 -0.040 RESID 681 (Y): CA 59.670 59.670 59.590 0.080 RESID 681 (Y): CB 39.117 39.117 38.671 0.446 RESID 681 (Y): H 7.473 7.473 7.350 0.123 RESID 682 (I): N 115.196 115.196 112.303 2.893 RESID 682 (I): HA 4.185 4.185 4.015 0.170 RESID 682 (I): C 174.317 174.317 176.547 -2.230 RESID 682 (I): CA 61.204 61.204 60.975 0.229 RESID 682 (I): CB 38.895 38.895 39.262 -0.367 RESID 682 (I): H 7.483 7.483 7.006 0.477 N HA C CA CB H RESID 659 (D): 1.031 -0.100 -0.150 0.206 -1.183 0.144 RESID 660 (L): 2.844 -0.207 -2.494 -0.464 0.308 0.090 RESID 661 (L): -2.504 0.130 -1.033 -1.912 0.341 0.201 RESID 662 (A): 1.703 0.192 -0.688 -0.468 1.864 -0.290 RESID 663 (L): -3.694 -0.058 0.643 -0.276 0.091 0.118 RESID 664 (D): 1.368 0.028 0.138 -0.359 0.975 -0.121 RESID 665 (S): 1.696 -0.135 -0.223 0.733 -0.107 0.240 RESID 666 (W): -1.556 0.524 -0.246 -1.703 -0.045 0.301 RESID 667 (K): -0.368 0.131 -0.334 -0.246 0.963 0.050 RESID 668 (N): -0.669 0.074 -0.780 -0.545 -0.251 0.383 RESID 669 (L): -0.406 -0.094 -0.281 0.523 0.317 -0.056 RESID 670 (W): -2.139 0.260 -1.726 -0.163 0.024 -0.606 RESID 671 (S): -0.755 -0.159 -0.361 -0.195 0.424 -0.215 RESID 672 (W): 0.572 -0.039 -1.061 -0.983 -0.558 0.169 RESID 673 (F): -0.620 -0.353 0.020 1.388 1.936 0.088 RESID 674 (S): -2.712 -0.295 -0.230 2.233 1.158 -0.209 RESID 675 (I): -1.300 -0.108 -1.103 -0.717 1.029 0.627 RESID 676 (T): 2.024 0.011 -1.298 -1.491 0.534 -0.790 RESID 677 (N): -0.152 -0.193 -0.807 -0.989 -0.927 -0.093 RESID 678 (W): -0.103 -0.028 -0.950 -0.322 -0.166 -0.419 RESID 679 (L): -2.225 0.785 -0.232 0.376 0.370 -0.631 RESID 680 (W): -3.622 0.078 0.160 -0.600 0.220 -0.157 RESID 681 (Y): -4.800 0.793 -0.040 0.080 0.446 0.123 RESID 682 (I): 2.893 0.170 -2.230 0.229 -0.367 0.477 DATA CS_STAT_INFO N RMS: 2.125 ppm Count: 24 Average Difference: 0.562 +/- 2.094 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 25 Average Difference: -0.047 +/- 0.294 ppm DATA CS_STAT_INFO C RMS: 0.960 ppm Count: 25 Average Difference: 0.598 +/- 0.767 ppm DATA CS_STAT_INFO CA RMS: 0.937 ppm Count: 25 Average Difference: 0.182 +/- 0.938 ppm DATA CS_STAT_INFO CB RMS: 0.791 ppm Count: 25 Average Difference: -0.280 +/- 0.755 ppm DATA CS_STAT_INFO HN RMS: 0.344 ppm Count: 24 Average Difference: 0.024 +/- 0.351 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 658 (K): HA 4.287 4.287 4.194 0.093 RESID 658 (K): C 175.629 175.629 175.833 -0.204 RESID 658 (K): CA 56.645 56.645 56.657 -0.012 RESID 658 (K): CB 32.996 32.996 31.978 1.018 RESID 659 (D): N 121.467 121.467 125.283 -3.816 RESID 659 (D): HA 4.598 4.598 4.608 -0.010 RESID 659 (D): C 176.474 176.474 176.383 0.091 RESID 659 (D): CA 54.221 54.221 53.662 0.559 RESID 659 (D): CB 41.329 41.329 42.045 -0.716 RESID 659 (D): H 8.348 8.348 8.413 -0.065 RESID 660 (L): N 123.085 123.085 119.922 3.163 RESID 660 (L): HA 4.214 4.214 4.534 -0.320 RESID 660 (L): C 177.141 177.141 178.851 -1.710 RESID 660 (L): CA 56.500 56.500 56.688 -0.188 RESID 660 (L): CB 42.506 42.506 42.248 0.258 RESID 660 (L): H 8.501 8.501 8.177 0.324 RESID 661 (L): N 118.555 118.555 120.680 -2.125 RESID 661 (L): HA 4.360 4.360 4.132 0.228 RESID 661 (L): C 176.318 176.318 176.909 -0.591 RESID 661 (L): CA 54.844 54.844 56.666 -1.822 RESID 661 (L): CB 41.825 41.825 41.966 -0.141 RESID 661 (L): H 8.130 8.130 7.807 0.323 RESID 662 (A): N 122.853 122.853 120.505 2.348 RESID 662 (A): HA 4.415 4.415 4.157 0.258 RESID 662 (A): C 177.941 177.941 178.071 -0.130 RESID 662 (A): CA 52.144 52.144 52.431 -0.287 RESID 662 (A): CB 19.346 19.346 17.558 1.788 RESID 662 (A): H 7.864 7.864 7.858 0.006 RESID 663 (L): N 121.303 121.303 125.044 -3.741 RESID 663 (L): HA 4.199 4.199 4.277 -0.078 RESID 663 (L): C 177.963 177.963 177.389 0.574 RESID 663 (L): CA 56.639 56.639 56.969 -0.331 RESID 663 (L): CB 42.020 42.020 41.925 0.095 RESID 663 (L): H 8.314 8.314 8.193 0.121 RESID 664 (D): N 118.224 118.224 117.390 0.834 RESID 664 (D): HA 4.441 4.441 4.433 0.008 RESID 664 (D): C 177.541 177.541 178.569 -1.028 RESID 664 (D): CA 56.317 56.317 56.921 -0.604 RESID 664 (D): CB 40.913 40.913 39.904 1.008 RESID 664 (D): H 8.448 8.448 8.581 -0.133 RESID 665 (S): N 113.947 113.947 115.478 -1.531 RESID 665 (S): HA 4.361 4.361 4.469 -0.108 RESID 665 (S): C 175.562 175.562 175.121 0.441 RESID 665 (S): CA 60.048 60.048 60.118 -0.070 RESID 665 (S): CB 63.503 63.503 63.222 0.281 RESID 665 (S): H 7.921 7.921 7.897 0.024 RESID 666 (W): N 122.464 122.464 123.242 -0.778 RESID 666 (W): HA 4.508 4.508 3.984 0.524 RESID 666 (W): C 177.118 177.118 177.095 0.023 RESID 666 (W): CA 58.835 58.835 60.598 -1.763 RESID 666 (W): CB 29.262 29.262 29.260 0.002 RESID 666 (W): H 8.048 8.048 7.798 0.250 RESID 667 (K): N 118.273 118.273 119.206 -0.933 RESID 667 (K): HA 3.931 3.931 3.870 0.061 RESID 667 (K): C 178.186 178.186 178.709 -0.523 RESID 667 (K): CA 59.464 59.464 59.759 -0.295 RESID 667 (K): CB 32.344 32.344 31.409 0.935 RESID 667 (K): H 7.876 7.876 7.804 0.072 RESID 668 (N): N 116.883 116.883 118.045 -1.162 RESID 668 (N): HA 4.637 4.637 4.567 0.070 RESID 668 (N): C 176.763 176.763 177.607 -0.844 RESID 668 (N): CA 54.804 54.804 55.883 -1.079 RESID 668 (N): CB 38.244 38.244 38.410 -0.166 RESID 668 (N): H 8.117 8.117 7.812 0.305 RESID 669 (L): N 121.093 121.093 121.860 -0.767 RESID 669 (L): HA 4.005 4.005 4.165 -0.160 RESID 669 (L): C 177.519 177.519 177.858 -0.339 RESID 669 (L): CA 57.863 57.863 57.464 0.399 RESID 669 (L): CB 42.226 42.226 41.942 0.284 RESID 669 (L): H 7.833 7.833 7.862 -0.029 RESID 670 (W): N 116.959 116.959 119.127 -2.168 RESID 670 (W): HA 4.585 4.585 4.444 0.141 RESID 670 (W): C 177.496 177.496 178.297 -0.801 RESID 670 (W): CA 58.918 58.918 59.273 -0.355 RESID 670 (W): CB 29.650 29.650 29.746 -0.096 RESID 670 (W): H 7.864 7.864 8.432 -0.568 RESID 671 (S): N 113.455 113.455 112.122 1.333 RESID 671 (S): HA 4.253 4.253 4.404 -0.151 RESID 671 (S): C 175.562 175.562 175.764 -0.202 RESID 671 (S): CA 60.643 60.643 60.765 -0.122 RESID 671 (S): CB 63.441 63.441 63.275 0.166 RESID 671 (S): H 7.950 7.950 7.948 0.002 RESID 672 (W): N 121.536 121.536 120.611 0.925 RESID 672 (W): HA 4.461 4.461 4.443 0.018 RESID 672 (W): C 176.785 176.785 177.449 -0.664 RESID 672 (W): CA 59.160 59.160 60.309 -1.149 RESID 672 (W): CB 29.455 29.455 30.338 -0.883 RESID 672 (W): H 7.895 7.895 7.590 0.305 RESID 673 (F): N 118.414 118.414 118.820 -0.406 RESID 673 (F): HA 4.281 4.281 4.656 -0.375 RESID 673 (F): C 175.473 175.473 176.721 -1.248 RESID 673 (F): CA 59.193 59.193 58.488 0.705 RESID 673 (F): CB 39.375 39.375 39.090 0.285 RESID 673 (F): H 7.942 7.942 8.400 -0.458 RESID 674 (S): N 114.868 114.868 122.717 -7.849 RESID 674 (S): HA 4.362 4.362 4.584 -0.222 RESID 674 (S): C 175.273 175.273 175.390 -0.117 RESID 674 (S): CA 58.612 58.612 57.056 1.556 RESID 674 (S): CB 63.602 63.602 61.985 1.617 RESID 674 (S): H 7.698 7.698 8.863 -1.165 RESID 675 (I): N 121.205 121.205 124.140 -2.935 RESID 675 (I): HA 3.969 3.969 4.194 -0.225 RESID 675 (I): C 176.696 176.696 177.307 -0.611 RESID 675 (I): CA 62.859 62.859 63.412 -0.553 RESID 675 (I): CB 38.416 38.416 37.254 1.162 RESID 675 (I): H 8.067 8.067 8.313 -0.246 RESID 676 (T): N 113.871 113.871 114.204 -0.333 RESID 676 (T): HA 3.934 3.934 3.929 0.005 RESID 676 (T): C 175.384 175.384 176.777 -1.393 RESID 676 (T): CA 64.588 64.588 66.121 -1.533 RESID 676 (T): CB 68.930 68.930 68.380 0.550 RESID 676 (T): H 7.819 7.819 8.570 -0.751 RESID 677 (N): N 119.341 119.341 119.529 -0.188 RESID 677 (N): HA 4.567 4.567 4.752 -0.185 RESID 677 (N): C 175.940 175.940 176.939 -0.999 RESID 677 (N): CA 54.554 54.554 55.810 -1.256 RESID 677 (N): CB 38.121 38.121 38.935 -0.814 RESID 677 (N): H 7.989 7.989 8.102 -0.113 RESID 678 (W): N 119.377 119.377 119.367 0.010 RESID 678 (W): HA 4.591 4.591 4.663 -0.072 RESID 678 (W): C 176.785 176.785 177.682 -0.897 RESID 678 (W): CA 58.696 58.696 58.943 -0.247 RESID 678 (W): CB 29.644 29.644 29.949 -0.305 RESID 678 (W): H 7.792 7.792 8.273 -0.481 RESID 679 (L): N 117.934 117.934 120.320 -2.386 RESID 679 (L): HA 3.994 3.994 3.226 0.768 RESID 679 (L): C 177.430 177.430 177.655 -0.225 RESID 679 (L): CA 56.750 56.750 56.431 0.319 RESID 679 (L): CB 41.760 41.760 41.419 0.341 RESID 679 (L): H 7.752 7.752 8.467 -0.715 RESID 680 (W): N 117.268 117.268 120.323 -3.055 RESID 680 (W): HA 4.346 4.346 4.292 0.054 RESID 680 (W): C 176.340 176.340 176.477 -0.137 RESID 680 (W): CA 58.835 58.835 59.634 -0.799 RESID 680 (W): CB 29.188 29.188 29.137 0.051 RESID 680 (W): H 7.543 7.543 7.862 -0.319 RESID 681 (Y): N 116.283 116.283 121.027 -4.744 RESID 681 (Y): HA 4.170 4.170 3.376 0.794 RESID 681 (Y): C 175.607 175.607 175.689 -0.082 RESID 681 (Y): CA 59.670 59.670 59.634 0.036 RESID 681 (Y): CB 39.117 39.117 38.744 0.373 RESID 681 (Y): H 7.473 7.473 7.346 0.127 RESID 682 (I): N 115.196 115.196 112.333 2.863 RESID 682 (I): HA 4.185 4.185 4.055 0.130 RESID 682 (I): C 174.317 174.317 176.494 -2.177 RESID 682 (I): CA 61.204 61.204 61.046 0.158 RESID 682 (I): CB 38.895 38.895 39.222 -0.327 RESID 682 (I): H 7.483 7.483 7.096 0.387 N HA C CA CB H RESID 659 (D): -3.816 -0.010 0.091 0.559 -0.716 -0.065 RESID 660 (L): 3.163 -0.320 -1.710 -0.188 0.258 0.324 RESID 661 (L): -2.125 0.228 -0.591 -1.822 -0.141 0.323 RESID 662 (A): 2.348 0.258 -0.130 -0.287 1.788 0.006 RESID 663 (L): -3.741 -0.078 0.574 -0.331 0.095 0.121 RESID 664 (D): 0.834 0.008 -1.028 -0.604 1.008 -0.133 RESID 665 (S): -1.531 -0.108 0.441 -0.070 0.281 0.024 RESID 666 (W): -0.778 0.524 0.023 -1.763 0.002 0.250 RESID 667 (K): -0.933 0.061 -0.523 -0.295 0.935 0.072 RESID 668 (N): -1.162 0.070 -0.844 -1.079 -0.166 0.305 RESID 669 (L): -0.767 -0.160 -0.339 0.399 0.284 -0.029 RESID 670 (W): -2.168 0.141 -0.801 -0.355 -0.096 -0.568 RESID 671 (S): 1.333 -0.151 -0.202 -0.122 0.166 0.002 RESID 672 (W): 0.925 0.018 -0.664 -1.149 -0.883 0.305 RESID 673 (F): -0.406 -0.375 -1.248 0.705 0.285 -0.458 RESID 674 (S): -7.849 -0.222 -0.117 1.556 1.617 -1.165 RESID 675 (I): -2.935 -0.225 -0.611 -0.553 1.162 -0.246 RESID 676 (T): -0.333 0.005 -1.393 -1.533 0.550 -0.751 RESID 677 (N): -0.188 -0.185 -0.999 -1.256 -0.814 -0.113 RESID 678 (W): 0.010 -0.072 -0.897 -0.247 -0.305 -0.481 RESID 679 (L): -2.386 0.768 -0.225 0.319 0.341 -0.715 RESID 680 (W): -3.055 0.054 -0.137 -0.799 0.051 -0.319 RESID 681 (Y): -4.744 0.794 -0.082 0.036 0.373 0.127 RESID 682 (I): 2.863 0.130 -2.177 0.158 -0.327 0.387 DATA CS_STAT_INFO N RMS: 2.728 ppm Count: 24 Average Difference: 1.143 +/- 2.530 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 25 Average Difference: -0.050 +/- 0.293 ppm DATA CS_STAT_INFO C RMS: 0.840 ppm Count: 25 Average Difference: 0.552 +/- 0.647 ppm DATA CS_STAT_INFO CA RMS: 0.853 ppm Count: 25 Average Difference: 0.349 +/- 0.794 ppm DATA CS_STAT_INFO CB RMS: 0.727 ppm Count: 25 Average Difference: -0.271 +/- 0.688 ppm DATA CS_STAT_INFO HN RMS: 0.410 ppm Count: 24 Average Difference: 0.117 +/- 0.402 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 658 (K): HA 4.287 4.287 4.604 -0.317 RESID 658 (K): C 175.629 175.629 175.277 0.352 RESID 658 (K): CA 56.645 56.645 55.352 1.293 RESID 658 (K): CB 32.996 32.996 34.054 -1.058 RESID 659 (D): N 121.467 121.467 120.570 0.897 RESID 659 (D): HA 4.598 4.598 4.719 -0.121 RESID 659 (D): C 176.474 176.474 176.740 -0.266 RESID 659 (D): CA 54.221 54.221 53.936 0.285 RESID 659 (D): CB 41.329 41.329 41.934 -0.605 RESID 659 (D): H 8.348 8.348 8.367 -0.019 RESID 660 (L): N 123.085 123.085 120.362 2.723 RESID 660 (L): HA 4.214 4.214 4.340 -0.126 RESID 660 (L): C 177.141 177.141 179.300 -2.159 RESID 660 (L): CA 56.500 56.500 57.039 -0.539 RESID 660 (L): CB 42.506 42.506 42.193 0.313 RESID 660 (L): H 8.501 8.501 8.292 0.209 RESID 661 (L): N 118.555 118.555 120.860 -2.305 RESID 661 (L): HA 4.360 4.360 4.210 0.150 RESID 661 (L): C 176.318 176.318 177.373 -1.055 RESID 661 (L): CA 54.844 54.844 56.805 -1.961 RESID 661 (L): CB 41.825 41.825 41.450 0.375 RESID 661 (L): H 8.130 8.130 7.947 0.183 RESID 662 (A): N 122.853 122.853 120.777 2.076 RESID 662 (A): HA 4.415 4.415 4.196 0.219 RESID 662 (A): C 177.941 177.941 178.716 -0.775 RESID 662 (A): CA 52.144 52.144 52.589 -0.445 RESID 662 (A): CB 19.346 19.346 17.658 1.688 RESID 662 (A): H 7.864 7.864 8.183 -0.319 RESID 663 (L): N 121.303 121.303 125.978 -4.675 RESID 663 (L): HA 4.199 4.199 4.278 -0.079 RESID 663 (L): C 177.963 177.963 177.705 0.258 RESID 663 (L): CA 56.639 56.639 56.990 -0.351 RESID 663 (L): CB 42.020 42.020 41.911 0.109 RESID 663 (L): H 8.314 8.314 8.330 -0.016 RESID 664 (D): N 118.224 118.224 118.657 -0.433 RESID 664 (D): HA 4.441 4.441 4.448 -0.007 RESID 664 (D): C 177.541 177.541 178.038 -0.497 RESID 664 (D): CA 56.317 56.317 57.052 -0.735 RESID 664 (D): CB 40.913 40.913 40.216 0.697 RESID 664 (D): H 8.448 8.448 8.456 -0.008 RESID 665 (S): N 113.947 113.947 113.577 0.370 RESID 665 (S): HA 4.361 4.361 4.478 -0.117 RESID 665 (S): C 175.562 175.562 175.815 -0.253 RESID 665 (S): CA 60.048 60.048 59.176 0.872 RESID 665 (S): CB 63.503 63.503 63.667 -0.164 RESID 665 (S): H 7.921 7.921 7.762 0.159 RESID 666 (W): N 122.464 122.464 123.504 -1.040 RESID 666 (W): HA 4.508 4.508 3.990 0.518 RESID 666 (W): C 177.118 177.118 177.172 -0.054 RESID 666 (W): CA 58.835 58.835 60.460 -1.625 RESID 666 (W): CB 29.262 29.262 29.129 0.133 RESID 666 (W): H 8.048 8.048 7.762 0.286 RESID 667 (K): N 118.273 118.273 119.212 -0.939 RESID 667 (K): HA 3.931 3.931 3.813 0.118 RESID 667 (K): C 178.186 178.186 178.694 -0.508 RESID 667 (K): CA 59.464 59.464 59.694 -0.230 RESID 667 (K): CB 32.344 32.344 31.390 0.954 RESID 667 (K): H 7.876 7.876 7.772 0.104 RESID 668 (N): N 116.883 116.883 118.136 -1.253 RESID 668 (N): HA 4.637 4.637 4.573 0.064 RESID 668 (N): C 176.763 176.763 177.534 -0.771 RESID 668 (N): CA 54.804 54.804 55.485 -0.681 RESID 668 (N): CB 38.244 38.244 38.348 -0.104 RESID 668 (N): H 8.117 8.117 7.754 0.363 RESID 669 (L): N 121.093 121.093 121.573 -0.480 RESID 669 (L): HA 4.005 4.005 4.167 -0.162 RESID 669 (L): C 177.519 177.519 178.126 -0.607 RESID 669 (L): CA 57.863 57.863 57.330 0.533 RESID 669 (L): CB 42.226 42.226 41.959 0.267 RESID 669 (L): H 7.833 7.833 7.836 -0.003 RESID 670 (W): N 116.959 116.959 119.208 -2.249 RESID 670 (W): HA 4.585 4.585 4.363 0.222 RESID 670 (W): C 177.496 177.496 178.796 -1.300 RESID 670 (W): CA 58.918 58.918 59.121 -0.203 RESID 670 (W): CB 29.650 29.650 29.634 0.015 RESID 670 (W): H 7.864 7.864 8.474 -0.610 RESID 671 (S): N 113.455 113.455 113.483 -0.028 RESID 671 (S): HA 4.253 4.253 4.445 -0.192 RESID 671 (S): C 175.562 175.562 175.982 -0.420 RESID 671 (S): CA 60.643 60.643 60.570 0.073 RESID 671 (S): CB 63.441 63.441 63.078 0.363 RESID 671 (S): H 7.950 7.950 8.135 -0.185 RESID 672 (W): N 121.536 121.536 122.036 -0.500 RESID 672 (W): HA 4.461 4.461 4.485 -0.024 RESID 672 (W): C 176.785 176.785 177.076 -0.291 RESID 672 (W): CA 59.160 59.160 60.134 -0.974 RESID 672 (W): CB 29.455 29.455 30.118 -0.663 RESID 672 (W): H 7.895 7.895 7.734 0.161 RESID 673 (F): N 118.414 118.414 118.958 -0.544 RESID 673 (F): HA 4.281 4.281 4.546 -0.265 RESID 673 (F): C 175.473 175.473 175.683 -0.210 RESID 673 (F): CA 59.193 59.193 58.459 0.734 RESID 673 (F): CB 39.375 39.375 37.274 2.101 RESID 673 (F): H 7.942 7.942 7.870 0.072 RESID 674 (S): N 114.868 114.868 117.821 -2.953 RESID 674 (S): HA 4.362 4.362 4.646 -0.284 RESID 674 (S): C 175.273 175.273 175.433 -0.160 RESID 674 (S): CA 58.612 58.612 56.433 2.179 RESID 674 (S): CB 63.602 63.602 62.442 1.160 RESID 674 (S): H 7.698 7.698 8.398 -0.700 RESID 675 (I): N 121.205 121.205 123.295 -2.090 RESID 675 (I): HA 3.969 3.969 4.100 -0.131 RESID 675 (I): C 176.696 176.696 177.775 -1.079 RESID 675 (I): CA 62.859 62.859 64.111 -1.252 RESID 675 (I): CB 38.416 38.416 37.305 1.111 RESID 675 (I): H 8.067 8.067 7.517 0.550 RESID 676 (T): N 113.871 113.871 112.427 1.444 RESID 676 (T): HA 3.934 3.934 3.998 -0.064 RESID 676 (T): C 175.384 175.384 176.712 -1.328 RESID 676 (T): CA 64.588 64.588 65.995 -1.407 RESID 676 (T): CB 68.930 68.930 68.193 0.737 RESID 676 (T): H 7.819 7.819 8.646 -0.827 RESID 677 (N): N 119.341 119.341 119.870 -0.529 RESID 677 (N): HA 4.567 4.567 4.620 -0.053 RESID 677 (N): C 175.940 175.940 176.742 -0.802 RESID 677 (N): CA 54.554 54.554 55.187 -0.633 RESID 677 (N): CB 38.121 38.121 38.983 -0.862 RESID 677 (N): H 7.989 7.989 8.077 -0.088 RESID 678 (W): N 119.377 119.377 119.957 -0.580 RESID 678 (W): HA 4.591 4.591 4.622 -0.031 RESID 678 (W): C 176.785 176.785 178.070 -1.285 RESID 678 (W): CA 58.696 58.696 59.163 -0.467 RESID 678 (W): CB 29.644 29.644 29.554 0.090 RESID 678 (W): H 7.792 7.792 8.107 -0.315 RESID 679 (L): N 117.934 117.934 120.045 -2.111 RESID 679 (L): HA 3.994 3.994 3.170 0.824 RESID 679 (L): C 177.430 177.430 177.884 -0.454 RESID 679 (L): CA 56.750 56.750 56.581 0.168 RESID 679 (L): CB 41.760 41.760 40.785 0.975 RESID 679 (L): H 7.752 7.752 8.334 -0.582 RESID 680 (W): N 117.268 117.268 119.828 -2.560 RESID 680 (W): HA 4.346 4.346 4.264 0.082 RESID 680 (W): C 176.340 176.340 177.591 -1.251 RESID 680 (W): CA 58.835 58.835 61.334 -2.499 RESID 680 (W): CB 29.188 29.188 29.264 -0.076 RESID 680 (W): H 7.543 7.543 7.513 0.030 RESID 681 (Y): N 116.283 116.283 119.616 -3.333 RESID 681 (Y): HA 4.170 4.170 4.327 -0.157 RESID 681 (Y): C 175.607 175.607 176.362 -0.755 RESID 681 (Y): CA 59.670 59.670 60.306 -0.636 RESID 681 (Y): CB 39.117 39.117 38.922 0.195 RESID 681 (Y): H 7.473 7.473 7.674 -0.201 RESID 682 (I): N 115.196 115.196 112.625 2.571 RESID 682 (I): HA 4.185 4.185 4.111 0.074 RESID 682 (I): C 174.317 174.317 176.518 -2.201 RESID 682 (I): CA 61.204 61.204 60.888 0.316 RESID 682 (I): CB 38.895 38.895 39.187 -0.292 RESID 682 (I): H 7.483 7.483 7.277 0.206 N HA C CA CB H RESID 659 (D): 0.897 -0.121 -0.266 0.285 -0.605 -0.019 RESID 660 (L): 2.723 -0.126 -2.159 -0.539 0.313 0.209 RESID 661 (L): -2.305 0.150 -1.055 -1.961 0.375 0.183 RESID 662 (A): 2.076 0.219 -0.775 -0.445 1.688 -0.319 RESID 663 (L): -4.675 -0.079 0.258 -0.351 0.109 -0.016 RESID 664 (D): -0.433 -0.007 -0.497 -0.735 0.697 -0.008 RESID 665 (S): 0.370 -0.117 -0.253 0.872 -0.164 0.159 RESID 666 (W): -1.040 0.518 -0.054 -1.625 0.133 0.286 RESID 667 (K): -0.939 0.118 -0.508 -0.230 0.954 0.104 RESID 668 (N): -1.253 0.064 -0.771 -0.681 -0.104 0.363 RESID 669 (L): -0.480 -0.162 -0.607 0.533 0.267 -0.003 RESID 670 (W): -2.249 0.222 -1.300 -0.203 0.015 -0.610 RESID 671 (S): -0.028 -0.192 -0.420 0.073 0.363 -0.185 RESID 672 (W): -0.500 -0.024 -0.291 -0.974 -0.663 0.161 RESID 673 (F): -0.544 -0.265 -0.210 0.734 2.101 0.072 RESID 674 (S): -2.953 -0.284 -0.160 2.179 1.160 -0.700 RESID 675 (I): -2.090 -0.131 -1.079 -1.252 1.111 0.550 RESID 676 (T): 1.444 -0.064 -1.328 -1.407 0.737 -0.827 RESID 677 (N): -0.529 -0.053 -0.802 -0.633 -0.862 -0.088 RESID 678 (W): -0.580 -0.031 -1.285 -0.467 0.090 -0.315 RESID 679 (L): -2.111 0.824 -0.454 0.168 0.975 -0.582 RESID 680 (W): -2.560 0.082 -1.251 -2.499 -0.076 0.030 RESID 681 (Y): -3.333 -0.157 -0.755 -0.636 0.195 -0.201 RESID 682 (I): 2.571 0.074 -2.201 0.316 -0.292 0.206 DATA CS_STAT_INFO N RMS: 1.978 ppm Count: 24 Average Difference: 0.772 +/- 1.861 ppm DATA CS_STAT_INFO HA RMS: 0.246 ppm Count: 25 Average Difference: -0.006 +/- 0.251 ppm DATA CS_STAT_INFO C RMS: 0.951 ppm Count: 25 Average Difference: 0.715 +/- 0.640 ppm DATA CS_STAT_INFO CA RMS: 1.062 ppm Count: 25 Average Difference: 0.327 +/- 1.031 ppm DATA CS_STAT_INFO CB RMS: 0.801 ppm Count: 25 Average Difference: -0.298 +/- 0.759 ppm DATA CS_STAT_INFO HN RMS: 0.346 ppm Count: 24 Average Difference: 0.064 +/- 0.347 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 658 (K): HA 4.287 4.287 3.923 0.364 RESID 658 (K): C 175.629 175.629 174.801 0.828 RESID 658 (K): CA 56.645 56.645 56.880 -0.235 RESID 658 (K): CB 32.996 32.996 31.485 1.511 RESID 659 (D): N 121.467 121.467 118.986 2.481 RESID 659 (D): HA 4.598 4.598 4.675 -0.077 RESID 659 (D): C 176.474 176.474 176.639 -0.165 RESID 659 (D): CA 54.221 54.221 54.016 0.205 RESID 659 (D): CB 41.329 41.329 42.002 -0.673 RESID 659 (D): H 8.348 8.348 8.267 0.081 RESID 660 (L): N 123.085 123.085 120.917 2.168 RESID 660 (L): HA 4.214 4.214 4.446 -0.232 RESID 660 (L): C 177.141 177.141 179.031 -1.890 RESID 660 (L): CA 56.500 56.500 56.395 0.105 RESID 660 (L): CB 42.506 42.506 42.525 -0.019 RESID 660 (L): H 8.501 8.501 8.610 -0.109 RESID 661 (L): N 118.555 118.555 120.711 -2.156 RESID 661 (L): HA 4.360 4.360 4.158 0.202 RESID 661 (L): C 176.318 176.318 177.085 -0.767 RESID 661 (L): CA 54.844 54.844 56.868 -2.024 RESID 661 (L): CB 41.825 41.825 41.574 0.251 RESID 661 (L): H 8.130 8.130 7.732 0.398 RESID 662 (A): N 122.853 122.853 121.120 1.733 RESID 662 (A): HA 4.415 4.415 4.214 0.201 RESID 662 (A): C 177.941 177.941 178.642 -0.701 RESID 662 (A): CA 52.144 52.144 52.643 -0.499 RESID 662 (A): CB 19.346 19.346 17.466 1.879 RESID 662 (A): H 7.864 7.864 8.152 -0.288 RESID 663 (L): N 121.303 121.303 125.026 -3.723 RESID 663 (L): HA 4.199 4.199 4.229 -0.030 RESID 663 (L): C 177.963 177.963 177.391 0.572 RESID 663 (L): CA 56.639 56.639 56.911 -0.272 RESID 663 (L): CB 42.020 42.020 41.891 0.129 RESID 663 (L): H 8.314 8.314 8.194 0.120 RESID 664 (D): N 118.224 118.224 117.363 0.861 RESID 664 (D): HA 4.441 4.441 4.406 0.035 RESID 664 (D): C 177.541 177.541 177.782 -0.241 RESID 664 (D): CA 56.317 56.317 56.634 -0.317 RESID 664 (D): CB 40.913 40.913 39.950 0.963 RESID 664 (D): H 8.448 8.448 8.496 -0.048 RESID 665 (S): N 113.947 113.947 114.248 -0.301 RESID 665 (S): HA 4.361 4.361 4.482 -0.121 RESID 665 (S): C 175.562 175.562 175.487 0.075 RESID 665 (S): CA 60.048 60.048 59.639 0.409 RESID 665 (S): CB 63.503 63.503 63.728 -0.226 RESID 665 (S): H 7.921 7.921 7.888 0.033 RESID 666 (W): N 122.464 122.464 123.679 -1.215 RESID 666 (W): HA 4.508 4.508 3.976 0.532 RESID 666 (W): C 177.118 177.118 177.147 -0.029 RESID 666 (W): CA 58.835 58.835 60.854 -2.019 RESID 666 (W): CB 29.262 29.262 28.840 0.422 RESID 666 (W): H 8.048 8.048 7.776 0.272 RESID 667 (K): N 118.273 118.273 118.503 -0.230 RESID 667 (K): HA 3.931 3.931 3.824 0.107 RESID 667 (K): C 178.186 178.186 178.775 -0.589 RESID 667 (K): CA 59.464 59.464 59.980 -0.516 RESID 667 (K): CB 32.344 32.344 31.792 0.552 RESID 667 (K): H 7.876 7.876 7.687 0.189 RESID 668 (N): N 116.883 116.883 117.424 -0.541 RESID 668 (N): HA 4.637 4.637 4.540 0.097 RESID 668 (N): C 176.763 176.763 177.577 -0.814 RESID 668 (N): CA 54.804 54.804 55.696 -0.891 RESID 668 (N): CB 38.244 38.244 38.600 -0.356 RESID 668 (N): H 8.117 8.117 7.715 0.402 RESID 669 (L): N 121.093 121.093 121.690 -0.597 RESID 669 (L): HA 4.005 4.005 4.124 -0.119 RESID 669 (L): C 177.519 177.519 177.847 -0.328 RESID 669 (L): CA 57.863 57.863 57.329 0.534 RESID 669 (L): CB 42.226 42.226 41.885 0.341 RESID 669 (L): H 7.833 7.833 7.811 0.022 RESID 670 (W): N 116.959 116.959 119.229 -2.270 RESID 670 (W): HA 4.585 4.585 4.284 0.301 RESID 670 (W): C 177.496 177.496 179.199 -1.703 RESID 670 (W): CA 58.918 58.918 58.976 -0.058 RESID 670 (W): CB 29.650 29.650 29.644 0.006 RESID 670 (W): H 7.864 7.864 8.382 -0.518 RESID 671 (S): N 113.455 113.455 114.418 -0.963 RESID 671 (S): HA 4.253 4.253 4.391 -0.138 RESID 671 (S): C 175.562 175.562 175.763 -0.201 RESID 671 (S): CA 60.643 60.643 60.771 -0.128 RESID 671 (S): CB 63.441 63.441 63.147 0.294 RESID 671 (S): H 7.950 7.950 8.162 -0.212 RESID 672 (W): N 121.536 121.536 120.058 1.478 RESID 672 (W): HA 4.461 4.461 4.524 -0.063 RESID 672 (W): C 176.785 176.785 177.815 -1.030 RESID 672 (W): CA 59.160 59.160 60.117 -0.957 RESID 672 (W): CB 29.455 29.455 30.066 -0.611 RESID 672 (W): H 7.895 7.895 7.630 0.265 RESID 673 (F): N 118.414 118.414 119.157 -0.743 RESID 673 (F): HA 4.281 4.281 4.567 -0.286 RESID 673 (F): C 175.473 175.473 175.519 -0.046 RESID 673 (F): CA 59.193 59.193 57.913 1.280 RESID 673 (F): CB 39.375 39.375 37.212 2.163 RESID 673 (F): H 7.942 7.942 7.907 0.035 RESID 674 (S): N 114.868 114.868 117.392 -2.524 RESID 674 (S): HA 4.362 4.362 4.622 -0.260 RESID 674 (S): C 175.273 175.273 175.763 -0.490 RESID 674 (S): CA 58.612 58.612 56.426 2.186 RESID 674 (S): CB 63.602 63.602 62.424 1.178 RESID 674 (S): H 7.698 7.698 8.262 -0.564 RESID 675 (I): N 121.205 121.205 123.376 -2.171 RESID 675 (I): HA 3.969 3.969 4.053 -0.084 RESID 675 (I): C 176.696 176.696 177.568 -0.872 RESID 675 (I): CA 62.859 62.859 63.700 -0.841 RESID 675 (I): CB 38.416 38.416 37.249 1.167 RESID 675 (I): H 8.067 8.067 7.452 0.615 RESID 676 (T): N 113.871 113.871 113.756 0.115 RESID 676 (T): HA 3.934 3.934 3.958 -0.024 RESID 676 (T): C 175.384 175.384 176.750 -1.366 RESID 676 (T): CA 64.588 64.588 65.882 -1.294 RESID 676 (T): CB 68.930 68.930 68.333 0.597 RESID 676 (T): H 7.819 7.819 8.587 -0.768 RESID 677 (N): N 119.341 119.341 119.143 0.198 RESID 677 (N): HA 4.567 4.567 4.740 -0.173 RESID 677 (N): C 175.940 175.940 177.047 -1.107 RESID 677 (N): CA 54.554 54.554 55.738 -1.184 RESID 677 (N): CB 38.121 38.121 39.144 -1.023 RESID 677 (N): H 7.989 7.989 8.130 -0.141 RESID 678 (W): N 119.377 119.377 119.913 -0.536 RESID 678 (W): HA 4.591 4.591 4.626 -0.035 RESID 678 (W): C 176.785 176.785 177.826 -1.041 RESID 678 (W): CA 58.696 58.696 59.243 -0.547 RESID 678 (W): CB 29.644 29.644 29.714 -0.070 RESID 678 (W): H 7.792 7.792 8.231 -0.439 RESID 679 (L): N 117.934 117.934 120.163 -2.229 RESID 679 (L): HA 3.994 3.994 3.227 0.767 RESID 679 (L): C 177.430 177.430 177.668 -0.238 RESID 679 (L): CA 56.750 56.750 56.343 0.407 RESID 679 (L): CB 41.760 41.760 41.412 0.348 RESID 679 (L): H 7.752 7.752 8.354 -0.602 RESID 680 (W): N 117.268 117.268 120.215 -2.947 RESID 680 (W): HA 4.346 4.346 4.298 0.048 RESID 680 (W): C 176.340 176.340 176.487 -0.147 RESID 680 (W): CA 58.835 58.835 59.484 -0.649 RESID 680 (W): CB 29.188 29.188 29.186 0.002 RESID 680 (W): H 7.543 7.543 7.716 -0.173 RESID 681 (Y): N 116.283 116.283 120.045 -3.762 RESID 681 (Y): HA 4.170 4.170 3.354 0.816 RESID 681 (Y): C 175.607 175.607 175.762 -0.155 RESID 681 (Y): CA 59.670 59.670 59.716 -0.046 RESID 681 (Y): CB 39.117 39.117 38.940 0.177 RESID 681 (Y): H 7.473 7.473 7.309 0.164 RESID 682 (I): N 115.196 115.196 112.434 2.762 RESID 682 (I): HA 4.185 4.185 4.055 0.130 RESID 682 (I): C 174.317 174.317 176.305 -1.988 RESID 682 (I): CA 61.204 61.204 60.835 0.369 RESID 682 (I): CB 38.895 38.895 39.048 -0.153 RESID 682 (I): H 7.483 7.483 7.079 0.404 N HA C CA CB H RESID 659 (D): 2.481 -0.077 -0.165 0.205 -0.673 0.081 RESID 660 (L): 2.168 -0.232 -1.890 0.105 -0.019 -0.109 RESID 661 (L): -2.156 0.202 -0.767 -2.024 0.251 0.398 RESID 662 (A): 1.733 0.201 -0.701 -0.499 1.879 -0.288 RESID 663 (L): -3.723 -0.030 0.572 -0.272 0.129 0.120 RESID 664 (D): 0.861 0.035 -0.241 -0.317 0.963 -0.048 RESID 665 (S): -0.301 -0.121 0.075 0.409 -0.226 0.033 RESID 666 (W): -1.215 0.532 -0.029 -2.019 0.422 0.272 RESID 667 (K): -0.230 0.107 -0.589 -0.516 0.552 0.189 RESID 668 (N): -0.541 0.097 -0.814 -0.891 -0.356 0.402 RESID 669 (L): -0.597 -0.119 -0.328 0.534 0.341 0.022 RESID 670 (W): -2.270 0.301 -1.703 -0.058 0.006 -0.518 RESID 671 (S): -0.963 -0.138 -0.201 -0.128 0.294 -0.212 RESID 672 (W): 1.478 -0.063 -1.030 -0.957 -0.611 0.265 RESID 673 (F): -0.743 -0.286 -0.046 1.280 2.163 0.035 RESID 674 (S): -2.524 -0.260 -0.490 2.186 1.178 -0.564 RESID 675 (I): -2.171 -0.084 -0.872 -0.841 1.167 0.615 RESID 676 (T): 0.115 -0.024 -1.366 -1.294 0.597 -0.768 RESID 677 (N): 0.198 -0.173 -1.107 -1.184 -1.023 -0.141 RESID 678 (W): -0.536 -0.035 -1.041 -0.547 -0.070 -0.439 RESID 679 (L): -2.229 0.767 -0.238 0.407 0.348 -0.602 RESID 680 (W): -2.947 0.048 -0.147 -0.649 0.002 -0.173 RESID 681 (Y): -3.762 0.816 -0.155 -0.046 0.177 0.164 RESID 682 (I): 2.762 0.130 -1.988 0.369 -0.153 0.404 DATA CS_STAT_INFO N RMS: 1.948 ppm Count: 24 Average Difference: 0.630 +/- 1.883 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 25 Average Difference: -0.078 +/- 0.291 ppm DATA CS_STAT_INFO C RMS: 0.897 ppm Count: 25 Average Difference: 0.577 +/- 0.700 ppm DATA CS_STAT_INFO CA RMS: 0.946 ppm Count: 25 Average Difference: 0.279 +/- 0.923 ppm DATA CS_STAT_INFO CB RMS: 0.837 ppm Count: 25 Average Difference: -0.354 +/- 0.774 ppm DATA CS_STAT_INFO HN RMS: 0.355 ppm Count: 24 Average Difference: 0.036 +/- 0.360 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 658 (K): HA 4.287 4.287 4.533 -0.246 RESID 658 (K): C 175.629 175.629 175.648 -0.019 RESID 658 (K): CA 56.645 56.645 56.035 0.610 RESID 658 (K): CB 32.996 32.996 34.171 -1.175 RESID 659 (D): N 121.467 121.467 121.065 0.402 RESID 659 (D): HA 4.598 4.598 4.672 -0.074 RESID 659 (D): C 176.474 176.474 176.875 -0.401 RESID 659 (D): CA 54.221 54.221 53.811 0.410 RESID 659 (D): CB 41.329 41.329 41.991 -0.662 RESID 659 (D): H 8.348 8.348 8.430 -0.082 RESID 660 (L): N 123.085 123.085 119.051 4.034 RESID 660 (L): HA 4.214 4.214 4.365 -0.151 RESID 660 (L): C 177.141 177.141 178.840 -1.699 RESID 660 (L): CA 56.500 56.500 56.048 0.452 RESID 660 (L): CB 42.506 42.506 42.301 0.205 RESID 660 (L): H 8.501 8.501 8.298 0.203 RESID 661 (L): N 118.555 118.555 121.107 -2.552 RESID 661 (L): HA 4.360 4.360 4.175 0.185 RESID 661 (L): C 176.318 176.318 177.256 -0.938 RESID 661 (L): CA 54.844 54.844 57.023 -2.179 RESID 661 (L): CB 41.825 41.825 41.801 0.024 RESID 661 (L): H 8.130 8.130 7.599 0.531 RESID 662 (A): N 122.853 122.853 120.798 2.055 RESID 662 (A): HA 4.415 4.415 4.254 0.161 RESID 662 (A): C 177.941 177.941 178.518 -0.577 RESID 662 (A): CA 52.144 52.144 52.730 -0.586 RESID 662 (A): CB 19.346 19.346 17.664 1.682 RESID 662 (A): H 7.864 7.864 8.095 -0.231 RESID 663 (L): N 121.303 121.303 125.816 -4.513 RESID 663 (L): HA 4.199 4.199 4.255 -0.056 RESID 663 (L): C 177.963 177.963 178.072 -0.109 RESID 663 (L): CA 56.639 56.639 56.928 -0.289 RESID 663 (L): CB 42.020 42.020 41.900 0.120 RESID 663 (L): H 8.314 8.314 8.313 0.001 RESID 664 (D): N 118.224 118.224 119.001 -0.777 RESID 664 (D): HA 4.441 4.441 4.450 -0.009 RESID 664 (D): C 177.541 177.541 177.987 -0.446 RESID 664 (D): CA 56.317 56.317 56.957 -0.640 RESID 664 (D): CB 40.913 40.913 40.531 0.382 RESID 664 (D): H 8.448 8.448 8.388 0.060 RESID 665 (S): N 113.947 113.947 113.669 0.278 RESID 665 (S): HA 4.361 4.361 4.469 -0.108 RESID 665 (S): C 175.562 175.562 176.196 -0.634 RESID 665 (S): CA 60.048 60.048 59.141 0.907 RESID 665 (S): CB 63.503 63.503 63.642 -0.140 RESID 665 (S): H 7.921 7.921 7.790 0.132 RESID 666 (W): N 122.464 122.464 123.500 -1.036 RESID 666 (W): HA 4.508 4.508 3.974 0.534 RESID 666 (W): C 177.118 177.118 177.337 -0.219 RESID 666 (W): CA 58.835 58.835 60.546 -1.711 RESID 666 (W): CB 29.262 29.262 28.947 0.315 RESID 666 (W): H 8.048 8.048 7.718 0.330 RESID 667 (K): N 118.273 118.273 118.500 -0.227 RESID 667 (K): HA 3.931 3.931 3.825 0.106 RESID 667 (K): C 178.186 178.186 178.787 -0.601 RESID 667 (K): CA 59.464 59.464 59.970 -0.506 RESID 667 (K): CB 32.344 32.344 31.777 0.567 RESID 667 (K): H 7.876 7.876 7.669 0.207 RESID 668 (N): N 116.883 116.883 117.333 -0.450 RESID 668 (N): HA 4.637 4.637 4.568 0.069 RESID 668 (N): C 176.763 176.763 177.598 -0.835 RESID 668 (N): CA 54.804 54.804 55.708 -0.904 RESID 668 (N): CB 38.244 38.244 38.637 -0.393 RESID 668 (N): H 8.117 8.117 7.692 0.425 RESID 669 (L): N 121.093 121.093 121.545 -0.452 RESID 669 (L): HA 4.005 4.005 4.183 -0.178 RESID 669 (L): C 177.519 177.519 178.100 -0.581 RESID 669 (L): CA 57.863 57.863 57.286 0.577 RESID 669 (L): CB 42.226 42.226 41.926 0.300 RESID 669 (L): H 7.833 7.833 7.792 0.041 RESID 670 (W): N 116.959 116.959 119.304 -2.345 RESID 670 (W): HA 4.585 4.585 4.306 0.279 RESID 670 (W): C 177.496 177.496 179.035 -1.539 RESID 670 (W): CA 58.918 58.918 58.986 -0.068 RESID 670 (W): CB 29.650 29.650 29.626 0.024 RESID 670 (W): H 7.864 7.864 8.374 -0.510 RESID 671 (S): N 113.455 113.455 113.826 -0.371 RESID 671 (S): HA 4.253 4.253 4.449 -0.196 RESID 671 (S): C 175.562 175.562 175.975 -0.413 RESID 671 (S): CA 60.643 60.643 60.934 -0.291 RESID 671 (S): CB 63.441 63.441 63.155 0.286 RESID 671 (S): H 7.950 7.950 8.155 -0.205 RESID 672 (W): N 121.536 121.536 121.792 -0.256 RESID 672 (W): HA 4.461 4.461 4.516 -0.056 RESID 672 (W): C 176.785 176.785 176.447 0.338 RESID 672 (W): CA 59.160 59.160 59.997 -0.837 RESID 672 (W): CB 29.455 29.455 30.205 -0.750 RESID 672 (W): H 7.895 7.895 7.674 0.221 RESID 673 (F): N 118.414 118.414 119.512 -1.098 RESID 673 (F): HA 4.281 4.281 4.630 -0.349 RESID 673 (F): C 175.473 175.473 175.638 -0.165 RESID 673 (F): CA 59.193 59.193 57.555 1.638 RESID 673 (F): CB 39.375 39.375 37.920 1.455 RESID 673 (F): H 7.942 7.942 7.925 0.017 RESID 674 (S): N 114.868 114.868 119.395 -4.527 RESID 674 (S): HA 4.362 4.362 4.671 -0.309 RESID 674 (S): C 175.273 175.273 175.586 -0.313 RESID 674 (S): CA 58.612 58.612 56.811 1.801 RESID 674 (S): CB 63.602 63.602 63.047 0.555 RESID 674 (S): H 7.698 7.698 8.238 -0.540 RESID 675 (I): N 121.205 121.205 124.773 -3.568 RESID 675 (I): HA 3.969 3.969 4.154 -0.185 RESID 675 (I): C 176.696 176.696 177.676 -0.980 RESID 675 (I): CA 62.859 62.859 63.315 -0.456 RESID 675 (I): CB 38.416 38.416 36.985 1.431 RESID 675 (I): H 8.067 8.067 7.535 0.532 RESID 676 (T): N 113.871 113.871 113.783 0.088 RESID 676 (T): HA 3.934 3.934 3.974 -0.040 RESID 676 (T): C 175.384 175.384 176.690 -1.306 RESID 676 (T): CA 64.588 64.588 66.322 -1.734 RESID 676 (T): CB 68.930 68.930 68.805 0.125 RESID 676 (T): H 7.819 7.819 8.627 -0.808 RESID 677 (N): N 119.341 119.341 119.138 0.203 RESID 677 (N): HA 4.567 4.567 4.782 -0.215 RESID 677 (N): C 175.940 175.940 176.971 -1.031 RESID 677 (N): CA 54.554 54.554 55.161 -0.607 RESID 677 (N): CB 38.121 38.121 38.876 -0.755 RESID 677 (N): H 7.989 7.989 8.035 -0.046 RESID 678 (W): N 119.377 119.377 119.549 -0.172 RESID 678 (W): HA 4.591 4.591 4.658 -0.067 RESID 678 (W): C 176.785 176.785 177.863 -1.078 RESID 678 (W): CA 58.696 58.696 59.040 -0.344 RESID 678 (W): CB 29.644 29.644 29.777 -0.133 RESID 678 (W): H 7.792 7.792 8.224 -0.432 RESID 679 (L): N 117.934 117.934 120.203 -2.269 RESID 679 (L): HA 3.994 3.994 3.233 0.761 RESID 679 (L): C 177.430 177.430 177.678 -0.248 RESID 679 (L): CA 56.750 56.750 56.402 0.348 RESID 679 (L): CB 41.760 41.760 41.400 0.360 RESID 679 (L): H 7.752 7.752 8.394 -0.642 RESID 680 (W): N 117.268 117.268 120.295 -3.027 RESID 680 (W): HA 4.346 4.346 4.301 0.045 RESID 680 (W): C 176.340 176.340 176.508 -0.168 RESID 680 (W): CA 58.835 58.835 59.598 -0.763 RESID 680 (W): CB 29.188 29.188 29.178 0.010 RESID 680 (W): H 7.543 7.543 7.756 -0.213 RESID 681 (Y): N 116.283 116.283 120.102 -3.819 RESID 681 (Y): HA 4.170 4.170 3.369 0.801 RESID 681 (Y): C 175.607 175.607 175.748 -0.141 RESID 681 (Y): CA 59.670 59.670 59.732 -0.062 RESID 681 (Y): CB 39.117 39.117 38.981 0.136 RESID 681 (Y): H 7.473 7.473 7.327 0.146 RESID 682 (I): N 115.196 115.196 112.291 2.905 RESID 682 (I): HA 4.185 4.185 4.023 0.162 RESID 682 (I): C 174.317 174.317 176.542 -2.225 RESID 682 (I): CA 61.204 61.204 60.973 0.231 RESID 682 (I): CB 38.895 38.895 39.225 -0.330 RESID 682 (I): H 7.483 7.483 7.040 0.443 N HA C CA CB H RESID 659 (D): 0.402 -0.074 -0.401 0.410 -0.662 -0.082 RESID 660 (L): 4.034 -0.151 -1.699 0.452 0.205 0.203 RESID 661 (L): -2.552 0.185 -0.938 -2.179 0.024 0.531 RESID 662 (A): 2.055 0.161 -0.577 -0.586 1.682 -0.231 RESID 663 (L): -4.513 -0.056 -0.109 -0.289 0.120 0.001 RESID 664 (D): -0.777 -0.009 -0.446 -0.640 0.382 0.060 RESID 665 (S): 0.278 -0.108 -0.634 0.907 -0.140 0.132 RESID 666 (W): -1.036 0.534 -0.219 -1.711 0.315 0.330 RESID 667 (K): -0.227 0.106 -0.601 -0.506 0.567 0.207 RESID 668 (N): -0.450 0.069 -0.835 -0.904 -0.393 0.425 RESID 669 (L): -0.452 -0.178 -0.581 0.577 0.300 0.041 RESID 670 (W): -2.345 0.279 -1.539 -0.068 0.024 -0.510 RESID 671 (S): -0.371 -0.196 -0.413 -0.291 0.286 -0.205 RESID 672 (W): -0.256 -0.056 0.338 -0.837 -0.750 0.221 RESID 673 (F): -1.098 -0.349 -0.165 1.638 1.455 0.017 RESID 674 (S): -4.527 -0.309 -0.313 1.801 0.555 -0.540 RESID 675 (I): -3.568 -0.185 -0.980 -0.456 1.431 0.532 RESID 676 (T): 0.088 -0.040 -1.306 -1.734 0.125 -0.808 RESID 677 (N): 0.203 -0.215 -1.031 -0.607 -0.755 -0.046 RESID 678 (W): -0.172 -0.067 -1.078 -0.344 -0.133 -0.432 RESID 679 (L): -2.269 0.761 -0.248 0.348 0.360 -0.642 RESID 680 (W): -3.027 0.045 -0.168 -0.763 0.010 -0.213 RESID 681 (Y): -3.819 0.801 -0.141 -0.062 0.136 0.146 RESID 682 (I): 2.905 0.162 -2.225 0.231 -0.330 0.443 DATA CS_STAT_INFO N RMS: 2.303 ppm Count: 24 Average Difference: 0.896 +/- 2.167 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 25 Average Difference: -0.035 +/- 0.299 ppm DATA CS_STAT_INFO C RMS: 0.873 ppm Count: 25 Average Difference: 0.653 +/- 0.591 ppm DATA CS_STAT_INFO CA RMS: 0.952 ppm Count: 25 Average Difference: 0.200 +/- 0.950 ppm DATA CS_STAT_INFO CB RMS: 0.679 ppm Count: 25 Average Difference: -0.146 +/- 0.676 ppm DATA CS_STAT_INFO HN RMS: 0.364 ppm Count: 24 Average Difference: 0.018 +/- 0.371 ppm