For BMRB entry 25877: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.708 4.708 4.368 0.340 RESID 2 (W): CA 57.773 57.773 57.553 0.219 RESID 2 (W): CB 29.428 29.428 29.424 0.003 RESID 3 (L): N 124.271 124.271 118.654 5.617 RESID 3 (L): HA 4.217 4.217 3.823 0.394 RESID 3 (L): CA 55.161 55.161 55.547 -0.386 RESID 3 (L): CB 42.595 42.595 41.137 1.458 RESID 3 (L): H 8.017 8.017 8.071 -0.054 RESID 4 (S): N 116.777 116.777 110.110 6.667 RESID 4 (S): HA 4.384 4.384 4.043 0.341 RESID 4 (S): CA 58.722 58.722 59.385 -0.663 RESID 4 (S): CB 63.644 63.644 62.377 1.267 RESID 4 (S): H 8.069 8.069 8.591 -0.522 RESID 5 (K): N 123.438 123.438 117.803 5.635 RESID 5 (K): HA 4.265 4.265 4.020 0.245 RESID 5 (K): CA 56.433 56.433 57.509 -1.076 RESID 5 (K): CB 32.944 32.944 32.737 0.207 RESID 5 (K): H 8.384 8.384 8.012 0.372 RESID 6 (T): N 114.457 114.457 110.876 3.581 RESID 6 (T): HA 4.271 4.271 4.482 -0.211 RESID 6 (T): CA 61.932 61.932 61.366 0.566 RESID 6 (T): CB 69.714 69.714 70.858 -1.144 RESID 6 (T): H 8.012 8.012 7.588 0.424 RESID 7 (A): N 126.921 126.921 126.261 0.660 RESID 7 (A): HA 4.344 4.344 4.541 -0.197 RESID 7 (A): CA 52.428 52.428 52.428 -0.000 RESID 7 (A): CB 19.240 19.240 19.874 -0.634 RESID 7 (A): H 8.190 8.190 8.367 -0.177 RESID 8 (K): N 121.357 121.357 120.070 1.287 RESID 8 (K): HA 4.265 4.265 4.131 0.134 RESID 8 (K): CA 56.433 56.433 58.240 -1.807 RESID 8 (K): CB 32.935 32.935 32.438 0.497 RESID 8 (K): H 8.248 8.248 8.227 0.021 RESID 9 (K): N 123.451 123.451 114.416 9.035 RESID 9 (K): HA 4.265 4.265 4.318 -0.053 RESID 9 (K): CA 56.433 56.433 56.815 -0.382 RESID 9 (K): CB 32.948 32.948 31.237 1.711 RESID 9 (K): H 8.306 8.306 7.874 0.432 RESID 10 (L): N 124.445 124.445 117.362 7.083 RESID 10 (L): HA 4.344 4.344 4.465 -0.121 RESID 10 (L): CA 55.111 55.111 54.333 0.778 RESID 10 (L): CB 42.224 42.224 42.630 -0.406 RESID 10 (L): H 8.333 8.333 7.404 0.929 RESID 11 (E): N 122.625 122.625 121.921 0.704 RESID 11 (E): HA 4.286 4.286 4.029 0.257 RESID 11 (E): CA 58.417 58.417 56.906 1.511 RESID 11 (E): CB 30.397 30.397 29.473 0.924 RESID 11 (E): H 8.443 8.443 8.309 0.134 RESID 12 (N): N 120.430 120.430 119.966 0.464 RESID 12 (N): HA 4.770 4.770 4.788 -0.018 RESID 12 (N): CA 53.552 53.552 54.068 -0.516 RESID 12 (N): CB 38.839 38.839 39.514 -0.675 RESID 12 (N): H 8.542 8.542 8.668 -0.126 RESID 13 (S): N 116.797 116.797 114.824 1.973 RESID 13 (S): HA 4.438 4.438 4.686 -0.248 RESID 13 (S): CA 58.447 58.447 58.107 0.340 RESID 13 (S): CB 63.701 63.701 63.792 -0.091 RESID 13 (S): H 8.333 8.333 8.381 -0.048 RESID 14 (A): N 125.821 125.821 123.497 2.324 RESID 14 (A): HA 4.297 4.297 4.255 0.042 RESID 14 (A): CA 52.728 52.728 54.298 -1.570 RESID 14 (A): CB 18.923 18.923 18.591 0.332 RESID 14 (A): H 8.258 8.258 8.578 -0.320 RESID 15 (K): N 120.251 120.251 115.124 5.127 RESID 15 (K): HA 4.265 4.265 4.163 0.102 RESID 15 (K): CA 56.433 56.433 58.025 -1.592 RESID 15 (K): CB 32.935 32.935 31.442 1.493 RESID 15 (K): H 8.123 8.123 8.402 -0.279 RESID 16 (K): N 122.812 122.812 120.261 2.551 RESID 16 (K): HA 4.265 4.265 4.159 0.106 RESID 16 (K): CA 56.433 56.433 58.825 -2.392 RESID 16 (K): CB 32.944 32.944 32.809 0.134 RESID 16 (K): H 8.215 8.215 7.636 0.579 RESID 17 (R): N 123.095 123.095 117.564 5.531 RESID 17 (R): HA 4.315 4.315 4.147 0.168 RESID 17 (R): CA 56.807 56.807 59.004 -2.197 RESID 17 (R): CB 30.788 30.788 29.973 0.816 RESID 17 (R): H 8.393 8.393 7.510 0.883 RESID 18 (I): N 122.717 122.717 116.021 6.696 RESID 18 (I): HA 4.169 4.169 4.201 -0.032 RESID 18 (I): CA 61.379 61.379 63.444 -2.065 RESID 18 (I): CB 38.810 38.810 37.907 0.903 RESID 18 (I): H 8.256 8.256 7.457 0.799 RESID 19 (S): N 119.218 119.218 116.213 3.005 RESID 19 (S): HA 4.443 4.443 4.192 0.251 RESID 19 (S): CA 58.458 58.458 61.191 -2.733 RESID 19 (S): CB 63.668 63.668 62.776 0.892 RESID 19 (S): H 8.332 8.332 7.910 0.422 RESID 20 (E): N 123.197 123.197 120.839 2.358 RESID 20 (E): HA 4.286 4.286 4.301 -0.015 RESID 20 (E): CA 58.417 58.417 58.642 -0.225 RESID 20 (E): CB 30.430 30.430 30.078 0.351 RESID 20 (E): H 8.419 8.419 7.695 0.724 RESID 21 (G): N 109.576 109.576 107.828 1.748 RESID 21 (G): CA 45.334 45.334 46.391 -1.057 RESID 21 (G): H 8.369 8.369 7.677 0.692 RESID 22 (I): N 120.245 120.245 121.361 -1.116 RESID 22 (I): HA 4.159 4.159 3.911 0.248 RESID 22 (I): CA 61.113 61.113 62.954 -1.841 RESID 22 (I): CB 38.810 38.810 37.977 0.833 RESID 22 (I): H 7.911 7.911 8.651 -0.740 RESID 23 (A): N 128.416 128.416 122.229 6.187 RESID 23 (A): HA 4.344 4.344 4.123 0.221 RESID 23 (A): CA 52.428 52.428 55.051 -2.623 RESID 23 (A): CB 19.106 19.106 18.149 0.957 RESID 23 (A): H 8.357 8.357 7.906 0.451 RESID 24 (I): N 120.810 120.810 114.238 6.572 RESID 24 (I): HA 4.123 4.123 4.054 0.069 RESID 24 (I): CA 61.072 61.072 63.595 -2.523 RESID 24 (I): CB 38.810 38.810 37.850 0.960 RESID 24 (I): H 8.073 8.073 7.355 0.718 RESID 25 (A): N 128.412 128.412 123.397 5.015 RESID 25 (A): HA 4.344 4.344 4.068 0.276 RESID 25 (A): CA 52.428 52.428 55.126 -2.698 RESID 25 (A): CB 19.090 19.090 18.470 0.620 RESID 25 (A): H 8.320 8.320 7.938 0.382 RESID 26 (I): N 120.896 120.896 116.926 3.970 RESID 26 (I): HA 4.123 4.123 3.881 0.242 RESID 26 (I): CA 61.072 61.072 63.575 -2.503 RESID 26 (I): CB 38.810 38.810 38.077 0.733 RESID 26 (I): H 8.157 8.157 7.633 0.524 RESID 27 (Q): N 125.104 125.104 122.553 2.551 RESID 27 (Q): HA 4.342 4.342 4.135 0.207 RESID 27 (Q): CA 56.112 56.112 58.030 -1.918 RESID 27 (Q): CB 29.333 29.333 28.630 0.703 RESID 27 (Q): H 8.497 8.497 7.991 0.506 RESID 28 (G): N 111.121 111.121 104.710 6.411 RESID 28 (G): CA 45.176 45.176 44.810 0.366 RESID 28 (G): H 8.495 8.495 7.774 0.721 RESID 29 (G): N 108.917 108.917 109.394 -0.477 RESID 29 (G): CA 44.477 44.477 44.218 0.259 RESID 29 (G): H 8.135 8.135 7.729 0.406 RESID 30 (P): HA 4.427 4.427 4.345 0.082 RESID 30 (P): CA 63.425 63.425 63.146 0.279 RESID 30 (P): CB 32.031 32.031 32.011 0.020 N HA C CA CB H RESID 3 (L): 5.617 0.394 ----- -0.386 1.458 -0.054 RESID 4 (S): 6.667 0.341 ----- -0.663 1.267 -0.522 RESID 5 (K): 5.635 0.245 ----- -1.076 0.207 0.372 RESID 6 (T): 3.581 -0.211 ----- 0.566 -1.144 0.424 RESID 7 (A): 0.660 -0.197 ----- -0.000 -0.634 -0.177 RESID 8 (K): 1.287 0.134 ----- -1.807 0.497 0.021 RESID 9 (K): 9.035 -0.053 ----- -0.382 1.711 0.432 RESID 10 (L): 7.083 -0.121 ----- 0.778 -0.406 0.929 RESID 11 (E): 0.704 0.257 ----- 1.511 0.924 0.134 RESID 12 (N): 0.464 -0.018 ----- -0.516 -0.675 -0.126 RESID 13 (S): 1.973 -0.248 ----- 0.340 -0.091 -0.048 RESID 14 (A): 2.324 0.042 ----- -1.570 0.332 -0.320 RESID 15 (K): 5.127 0.102 ----- -1.592 1.493 -0.279 RESID 16 (K): 2.551 0.106 ----- -2.392 0.134 0.579 RESID 17 (R): 5.531 0.168 ----- -2.197 0.816 0.883 RESID 18 (I): 6.696 -0.032 ----- -2.065 0.903 0.799 RESID 19 (S): 3.005 0.251 ----- -2.733 0.892 0.422 RESID 20 (E): 2.358 -0.015 ----- -0.225 0.351 0.724 RESID 21 (G): 1.748 ----- ----- -1.057 ----- 0.692 RESID 22 (I): -1.116 0.248 ----- -1.841 0.833 -0.740 RESID 23 (A): 6.187 0.221 ----- -2.623 0.957 0.451 RESID 24 (I): 6.572 0.069 ----- -2.523 0.960 0.718 RESID 25 (A): 5.015 0.276 ----- -2.698 0.620 0.382 RESID 26 (I): 3.970 0.242 ----- -2.503 0.733 0.524 RESID 27 (Q): 2.551 0.207 ----- -1.918 0.703 0.506 RESID 28 (G): 6.411 ----- ----- 0.366 ----- 0.721 RESID 29 (G): -0.477 ----- ----- 0.259 ----- 0.406 RESID 30 (P): ----- 0.082 ----- 0.279 0.020 ----- DATA CS_STAT_INFO N RMS: 4.562 ppm Count: 27 Average Difference: -3.747 +/- 2.652 ppm DATA CS_STAT_INFO HA RMS: 0.200 ppm Count: 32 Average Difference: -0.070 +/- 0.190 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.569 ppm Count: 29 Average Difference: 0.981 +/- 1.246 ppm DATA CS_STAT_INFO CB RMS: 0.851 ppm Count: 26 Average Difference: -0.495 +/- 0.706 ppm DATA CS_STAT_INFO HN RMS: 0.525 ppm Count: 27 Average Difference: -0.291 +/- 0.446 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.708 4.708 4.892 -0.184 RESID 2 (W): CA 57.773 57.773 56.508 1.265 RESID 2 (W): CB 29.428 29.428 29.913 -0.485 RESID 3 (L): N 124.271 124.271 124.295 -0.024 RESID 3 (L): HA 4.217 4.217 4.300 -0.083 RESID 3 (L): CA 55.161 55.161 56.785 -1.624 RESID 3 (L): CB 42.595 42.595 42.859 -0.265 RESID 3 (L): H 8.017 8.017 8.430 -0.413 RESID 4 (S): N 116.777 116.777 110.700 6.077 RESID 4 (S): HA 4.384 4.384 4.582 -0.198 RESID 4 (S): CA 58.722 58.722 59.229 -0.507 RESID 4 (S): CB 63.644 63.644 64.317 -0.673 RESID 4 (S): H 8.069 8.069 8.056 0.013 RESID 5 (K): N 123.438 123.438 119.753 3.685 RESID 5 (K): HA 4.265 4.265 4.535 -0.270 RESID 5 (K): CA 56.433 56.433 55.570 0.863 RESID 5 (K): CB 32.944 32.944 31.976 0.968 RESID 5 (K): H 8.384 8.384 8.188 0.196 RESID 6 (T): N 114.457 114.457 114.618 -0.161 RESID 6 (T): HA 4.271 4.271 4.247 0.024 RESID 6 (T): CA 61.932 61.932 62.010 -0.078 RESID 6 (T): CB 69.714 69.714 68.567 1.147 RESID 6 (T): H 8.012 8.012 7.738 0.274 RESID 7 (A): N 126.921 126.921 128.171 -1.250 RESID 7 (A): HA 4.344 4.344 4.395 -0.051 RESID 7 (A): CA 52.428 52.428 51.805 0.623 RESID 7 (A): CB 19.240 19.240 18.995 0.245 RESID 7 (A): H 8.190 8.190 8.583 -0.393 RESID 8 (K): N 121.357 121.357 118.808 2.549 RESID 8 (K): HA 4.265 4.265 4.057 0.208 RESID 8 (K): CA 56.433 56.433 58.002 -1.569 RESID 8 (K): CB 32.935 32.935 32.171 0.764 RESID 8 (K): H 8.248 8.248 8.254 -0.006 RESID 9 (K): N 123.451 123.451 113.948 9.503 RESID 9 (K): HA 4.265 4.265 4.322 -0.057 RESID 9 (K): CA 56.433 56.433 56.320 0.113 RESID 9 (K): CB 32.948 32.948 31.731 1.217 RESID 9 (K): H 8.306 8.306 7.594 0.712 RESID 10 (L): N 124.445 124.445 120.757 3.688 RESID 10 (L): HA 4.344 4.344 4.415 -0.071 RESID 10 (L): CA 55.111 55.111 56.361 -1.250 RESID 10 (L): CB 42.224 42.224 42.428 -0.204 RESID 10 (L): H 8.333 8.333 8.010 0.323 RESID 11 (E): N 122.625 122.625 115.913 6.712 RESID 11 (E): HA 4.286 4.286 4.322 -0.036 RESID 11 (E): CA 58.417 58.417 56.121 2.296 RESID 11 (E): CB 30.397 30.397 30.946 -0.549 RESID 11 (E): H 8.443 8.443 7.623 0.820 RESID 12 (N): N 120.430 120.430 118.891 1.539 RESID 12 (N): HA 4.770 4.770 4.605 0.165 RESID 12 (N): CA 53.552 53.552 55.167 -1.615 RESID 12 (N): CB 38.839 38.839 38.520 0.319 RESID 12 (N): H 8.542 8.542 8.546 -0.004 RESID 13 (S): N 116.797 116.797 114.525 2.272 RESID 13 (S): HA 4.438 4.438 4.700 -0.262 RESID 13 (S): CA 58.447 58.447 58.975 -0.528 RESID 13 (S): CB 63.701 63.701 63.847 -0.146 RESID 13 (S): H 8.333 8.333 8.334 -0.001 RESID 14 (A): N 125.821 125.821 122.779 3.042 RESID 14 (A): HA 4.297 4.297 4.214 0.083 RESID 14 (A): CA 52.728 52.728 54.497 -1.769 RESID 14 (A): CB 18.923 18.923 18.710 0.213 RESID 14 (A): H 8.258 8.258 7.768 0.490 RESID 15 (K): N 120.251 120.251 116.831 3.420 RESID 15 (K): HA 4.265 4.265 4.184 0.081 RESID 15 (K): CA 56.433 56.433 58.466 -2.033 RESID 15 (K): CB 32.935 32.935 31.720 1.215 RESID 15 (K): H 8.123 8.123 8.186 -0.063 RESID 16 (K): N 122.812 122.812 120.111 2.701 RESID 16 (K): HA 4.265 4.265 4.123 0.142 RESID 16 (K): CA 56.433 56.433 59.361 -2.928 RESID 16 (K): CB 32.944 32.944 32.718 0.226 RESID 16 (K): H 8.215 8.215 7.636 0.579 RESID 17 (R): N 123.095 123.095 118.031 5.064 RESID 17 (R): HA 4.315 4.315 4.144 0.171 RESID 17 (R): CA 56.807 56.807 58.820 -2.013 RESID 17 (R): CB 30.788 30.788 30.015 0.773 RESID 17 (R): H 8.393 8.393 7.602 0.791 RESID 18 (I): N 122.717 122.717 115.906 6.811 RESID 18 (I): HA 4.169 4.169 4.162 0.007 RESID 18 (I): CA 61.379 61.379 63.309 -1.930 RESID 18 (I): CB 38.810 38.810 37.836 0.974 RESID 18 (I): H 8.256 8.256 7.442 0.814 RESID 19 (S): N 119.218 119.218 115.543 3.675 RESID 19 (S): HA 4.443 4.443 4.177 0.266 RESID 19 (S): CA 58.458 58.458 60.890 -2.432 RESID 19 (S): CB 63.668 63.668 62.826 0.842 RESID 19 (S): H 8.332 8.332 7.896 0.436 RESID 20 (E): N 123.197 123.197 120.893 2.304 RESID 20 (E): HA 4.286 4.286 4.303 -0.017 RESID 20 (E): CA 58.417 58.417 58.204 0.213 RESID 20 (E): CB 30.430 30.430 30.155 0.275 RESID 20 (E): H 8.419 8.419 7.598 0.821 RESID 21 (G): N 109.576 109.576 107.806 1.770 RESID 21 (G): CA 45.334 45.334 46.316 -0.982 RESID 21 (G): H 8.369 8.369 7.665 0.704 RESID 22 (I): N 120.245 120.245 121.319 -1.074 RESID 22 (I): HA 4.159 4.159 3.922 0.237 RESID 22 (I): CA 61.113 61.113 62.859 -1.746 RESID 22 (I): CB 38.810 38.810 37.966 0.844 RESID 22 (I): H 7.911 7.911 8.658 -0.747 RESID 23 (A): N 128.416 128.416 122.275 6.141 RESID 23 (A): HA 4.344 4.344 4.134 0.210 RESID 23 (A): CA 52.428 52.428 55.014 -2.586 RESID 23 (A): CB 19.106 19.106 18.182 0.924 RESID 23 (A): H 8.357 8.357 7.969 0.388 RESID 24 (I): N 120.810 120.810 113.686 7.124 RESID 24 (I): HA 4.123 4.123 4.091 0.032 RESID 24 (I): CA 61.072 61.072 63.354 -2.282 RESID 24 (I): CB 38.810 38.810 37.941 0.869 RESID 24 (I): H 8.073 8.073 7.365 0.708 RESID 25 (A): N 128.412 128.412 123.539 4.873 RESID 25 (A): HA 4.344 4.344 4.097 0.247 RESID 25 (A): CA 52.428 52.428 55.008 -2.580 RESID 25 (A): CB 19.090 19.090 18.689 0.401 RESID 25 (A): H 8.320 8.320 7.924 0.396 RESID 26 (I): N 120.896 120.896 115.874 5.022 RESID 26 (I): HA 4.123 4.123 4.124 -0.001 RESID 26 (I): CA 61.072 61.072 61.401 -0.329 RESID 26 (I): CB 38.810 38.810 37.662 1.148 RESID 26 (I): H 8.157 8.157 7.620 0.537 RESID 27 (Q): N 125.104 125.104 122.247 2.857 RESID 27 (Q): HA 4.342 4.342 4.135 0.207 RESID 27 (Q): CA 56.112 56.112 58.408 -2.296 RESID 27 (Q): CB 29.333 29.333 28.825 0.508 RESID 27 (Q): H 8.497 8.497 7.869 0.628 RESID 28 (G): N 111.121 111.121 103.998 7.123 RESID 28 (G): CA 45.176 45.176 44.826 0.350 RESID 28 (G): H 8.495 8.495 7.896 0.599 RESID 29 (G): N 108.917 108.917 111.224 -2.307 RESID 29 (G): CA 44.477 44.477 46.509 -2.032 RESID 29 (G): H 8.135 8.135 7.859 0.276 RESID 30 (P): HA 4.427 4.427 4.353 0.074 RESID 30 (P): CA 63.425 63.425 63.421 0.004 RESID 30 (P): CB 32.031 32.031 31.844 0.187 N HA C CA CB H RESID 3 (L): -0.024 -0.083 ----- -1.624 -0.265 -0.413 RESID 4 (S): 6.077 -0.198 ----- -0.507 -0.673 0.013 RESID 5 (K): 3.685 -0.270 ----- 0.863 0.968 0.196 RESID 6 (T): -0.161 0.024 ----- -0.078 1.147 0.274 RESID 7 (A): -1.250 -0.051 ----- 0.623 0.245 -0.393 RESID 8 (K): 2.549 0.208 ----- -1.569 0.764 -0.006 RESID 9 (K): 9.503 -0.057 ----- 0.113 1.217 0.712 RESID 10 (L): 3.688 -0.071 ----- -1.250 -0.204 0.323 RESID 11 (E): 6.712 -0.036 ----- 2.296 -0.549 0.820 RESID 12 (N): 1.539 0.165 ----- -1.615 0.319 -0.004 RESID 13 (S): 2.272 -0.262 ----- -0.528 -0.146 -0.001 RESID 14 (A): 3.042 0.083 ----- -1.769 0.213 0.490 RESID 15 (K): 3.420 0.081 ----- -2.033 1.215 -0.063 RESID 16 (K): 2.701 0.142 ----- -2.928 0.226 0.579 RESID 17 (R): 5.064 0.171 ----- -2.013 0.773 0.791 RESID 18 (I): 6.811 0.007 ----- -1.930 0.974 0.814 RESID 19 (S): 3.675 0.266 ----- -2.432 0.842 0.436 RESID 20 (E): 2.304 -0.017 ----- 0.213 0.275 0.821 RESID 21 (G): 1.770 ----- ----- -0.982 ----- 0.704 RESID 22 (I): -1.074 0.237 ----- -1.746 0.844 -0.747 RESID 23 (A): 6.141 0.210 ----- -2.586 0.924 0.388 RESID 24 (I): 7.124 0.032 ----- -2.282 0.869 0.708 RESID 25 (A): 4.873 0.247 ----- -2.580 0.401 0.396 RESID 26 (I): 5.022 -0.001 ----- -0.329 1.148 0.537 RESID 27 (Q): 2.857 0.207 ----- -2.296 0.508 0.628 RESID 28 (G): 7.123 ----- ----- 0.350 ----- 0.599 RESID 29 (G): -2.307 ----- ----- -2.032 ----- 0.276 RESID 30 (P): ----- 0.074 ----- 0.004 0.187 ----- DATA CS_STAT_INFO N RMS: 4.473 ppm Count: 27 Average Difference: -3.449 +/- 2.901 ppm DATA CS_STAT_INFO HA RMS: 0.175 ppm Count: 32 Average Difference: -0.035 +/- 0.174 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.657 ppm Count: 29 Average Difference: 1.013 +/- 1.334 ppm DATA CS_STAT_INFO CB RMS: 0.723 ppm Count: 26 Average Difference: -0.451 +/- 0.576 ppm DATA CS_STAT_INFO HN RMS: 0.525 ppm Count: 27 Average Difference: -0.329 +/- 0.417 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.708 4.708 4.948 -0.240 RESID 2 (W): CA 57.773 57.773 56.358 1.415 RESID 2 (W): CB 29.428 29.428 29.084 0.344 RESID 3 (L): N 124.271 124.271 118.172 6.099 RESID 3 (L): HA 4.217 4.217 4.562 -0.345 RESID 3 (L): CA 55.161 55.161 54.436 0.725 RESID 3 (L): CB 42.595 42.595 43.757 -1.162 RESID 3 (L): H 8.017 8.017 7.292 0.725 RESID 4 (S): N 116.777 116.777 115.184 1.593 RESID 4 (S): HA 4.384 4.384 4.204 0.180 RESID 4 (S): CA 58.722 58.722 58.988 -0.266 RESID 4 (S): CB 63.644 63.644 62.276 1.368 RESID 4 (S): H 8.069 8.069 8.585 -0.516 RESID 5 (K): N 123.438 123.438 118.798 4.640 RESID 5 (K): HA 4.265 4.265 4.137 0.128 RESID 5 (K): CA 56.433 56.433 58.049 -1.616 RESID 5 (K): CB 32.944 32.944 32.459 0.485 RESID 5 (K): H 8.384 8.384 8.302 0.082 RESID 6 (T): N 114.457 114.457 111.624 2.833 RESID 6 (T): HA 4.271 4.271 4.412 -0.141 RESID 6 (T): CA 61.932 61.932 62.328 -0.396 RESID 6 (T): CB 69.714 69.714 68.549 1.165 RESID 6 (T): H 8.012 8.012 7.565 0.447 RESID 7 (A): N 126.921 126.921 122.960 3.961 RESID 7 (A): HA 4.344 4.344 4.634 -0.290 RESID 7 (A): CA 52.428 52.428 51.972 0.456 RESID 7 (A): CB 19.240 19.240 19.071 0.169 RESID 7 (A): H 8.190 8.190 7.919 0.271 RESID 8 (K): N 121.357 121.357 119.668 1.689 RESID 8 (K): HA 4.265 4.265 4.091 0.174 RESID 8 (K): CA 56.433 56.433 58.143 -1.710 RESID 8 (K): CB 32.935 32.935 32.452 0.483 RESID 8 (K): H 8.248 8.248 7.751 0.497 RESID 9 (K): N 123.451 123.451 117.163 6.288 RESID 9 (K): HA 4.265 4.265 4.301 -0.036 RESID 9 (K): CA 56.433 56.433 56.534 -0.101 RESID 9 (K): CB 32.948 32.948 32.001 0.947 RESID 9 (K): H 8.306 8.306 7.816 0.490 RESID 10 (L): N 124.445 124.445 117.591 6.854 RESID 10 (L): HA 4.344 4.344 4.253 0.091 RESID 10 (L): CA 55.111 55.111 56.944 -1.833 RESID 10 (L): CB 42.224 42.224 42.013 0.211 RESID 10 (L): H 8.333 8.333 7.845 0.488 RESID 11 (E): N 122.625 122.625 115.620 7.005 RESID 11 (E): HA 4.286 4.286 3.904 0.382 RESID 11 (E): CA 58.417 58.417 56.929 1.488 RESID 11 (E): CB 30.397 30.397 29.772 0.625 RESID 11 (E): H 8.443 8.443 8.066 0.377 RESID 12 (N): N 120.430 120.430 119.544 0.886 RESID 12 (N): HA 4.770 4.770 4.795 -0.025 RESID 12 (N): CA 53.552 53.552 52.426 1.126 RESID 12 (N): CB 38.839 38.839 37.678 1.161 RESID 12 (N): H 8.542 8.542 8.543 -0.001 RESID 13 (S): N 116.797 116.797 114.444 2.353 RESID 13 (S): HA 4.438 4.438 3.948 0.490 RESID 13 (S): CA 58.447 58.447 59.231 -0.784 RESID 13 (S): CB 63.701 63.701 62.465 1.236 RESID 13 (S): H 8.333 8.333 7.957 0.376 RESID 14 (A): N 125.821 125.821 121.736 4.085 RESID 14 (A): HA 4.297 4.297 4.019 0.278 RESID 14 (A): CA 52.728 52.728 54.771 -2.043 RESID 14 (A): CB 18.923 18.923 18.832 0.091 RESID 14 (A): H 8.258 8.258 8.548 -0.290 RESID 15 (K): N 120.251 120.251 117.386 2.865 RESID 15 (K): HA 4.265 4.265 4.105 0.160 RESID 15 (K): CA 56.433 56.433 58.330 -1.897 RESID 15 (K): CB 32.935 32.935 31.765 1.170 RESID 15 (K): H 8.123 8.123 8.457 -0.334 RESID 16 (K): N 122.812 122.812 119.357 3.455 RESID 16 (K): HA 4.265 4.265 4.234 0.031 RESID 16 (K): CA 56.433 56.433 57.975 -1.542 RESID 16 (K): CB 32.944 32.944 32.211 0.733 RESID 16 (K): H 8.215 8.215 7.945 0.270 RESID 17 (R): N 123.095 123.095 117.602 5.493 RESID 17 (R): HA 4.315 4.315 4.182 0.133 RESID 17 (R): CA 56.807 56.807 58.743 -1.936 RESID 17 (R): CB 30.788 30.788 30.207 0.581 RESID 17 (R): H 8.393 8.393 7.761 0.632 RESID 18 (I): N 122.717 122.717 115.543 7.174 RESID 18 (I): HA 4.169 4.169 4.178 -0.009 RESID 18 (I): CA 61.379 61.379 63.222 -1.843 RESID 18 (I): CB 38.810 38.810 38.017 0.793 RESID 18 (I): H 8.256 8.256 7.426 0.830 RESID 19 (S): N 119.218 119.218 115.993 3.225 RESID 19 (S): HA 4.443 4.443 4.178 0.265 RESID 19 (S): CA 58.458 58.458 61.142 -2.684 RESID 19 (S): CB 63.668 63.668 62.674 0.994 RESID 19 (S): H 8.332 8.332 7.944 0.388 RESID 20 (E): N 123.197 123.197 120.944 2.253 RESID 20 (E): HA 4.286 4.286 4.219 0.067 RESID 20 (E): CA 58.417 58.417 59.250 -0.833 RESID 20 (E): CB 30.430 30.430 29.762 0.667 RESID 20 (E): H 8.419 8.419 7.883 0.536 RESID 21 (G): N 109.576 109.576 107.834 1.742 RESID 21 (G): CA 45.334 45.334 46.396 -1.062 RESID 21 (G): H 8.369 8.369 7.710 0.659 RESID 22 (I): N 120.245 120.245 121.455 -1.210 RESID 22 (I): HA 4.159 4.159 3.848 0.311 RESID 22 (I): CA 61.113 61.113 63.861 -2.748 RESID 22 (I): CB 38.810 38.810 37.852 0.958 RESID 22 (I): H 7.911 7.911 8.550 -0.639 RESID 23 (A): N 128.416 128.416 122.473 5.943 RESID 23 (A): HA 4.344 4.344 4.121 0.223 RESID 23 (A): CA 52.428 52.428 54.900 -2.472 RESID 23 (A): CB 19.106 19.106 18.542 0.564 RESID 23 (A): H 8.357 8.357 7.622 0.735 RESID 24 (I): N 120.810 120.810 114.907 5.903 RESID 24 (I): HA 4.123 4.123 4.086 0.037 RESID 24 (I): CA 61.072 61.072 62.885 -1.813 RESID 24 (I): CB 38.810 38.810 37.477 1.333 RESID 24 (I): H 8.073 8.073 7.319 0.754 RESID 25 (A): N 128.412 128.412 123.442 4.970 RESID 25 (A): HA 4.344 4.344 4.120 0.224 RESID 25 (A): CA 52.428 52.428 55.030 -2.602 RESID 25 (A): CB 19.090 19.090 18.540 0.550 RESID 25 (A): H 8.320 8.320 8.002 0.318 RESID 26 (I): N 120.896 120.896 115.269 5.627 RESID 26 (I): HA 4.123 4.123 4.217 -0.094 RESID 26 (I): CA 61.072 61.072 60.803 0.268 RESID 26 (I): CB 38.810 38.810 37.613 1.197 RESID 26 (I): H 8.157 8.157 7.465 0.692 RESID 27 (Q): N 125.104 125.104 122.351 2.753 RESID 27 (Q): HA 4.342 4.342 4.070 0.272 RESID 27 (Q): CA 56.112 56.112 58.389 -2.277 RESID 27 (Q): CB 29.333 29.333 28.626 0.707 RESID 27 (Q): H 8.497 8.497 7.717 0.780 RESID 28 (G): N 111.121 111.121 103.406 7.715 RESID 28 (G): CA 45.176 45.176 44.658 0.518 RESID 28 (G): H 8.495 8.495 7.495 1.000 RESID 29 (G): N 108.917 108.917 111.077 -2.160 RESID 29 (G): CA 44.477 44.477 46.197 -1.720 RESID 29 (G): H 8.135 8.135 8.017 0.118 RESID 30 (P): HA 4.427 4.427 4.360 0.067 RESID 30 (P): CA 63.425 63.425 63.049 0.376 RESID 30 (P): CB 32.031 32.031 31.785 0.246 N HA C CA CB H RESID 3 (L): 6.099 -0.345 ----- 0.725 -1.162 0.725 RESID 4 (S): 1.593 0.180 ----- -0.266 1.368 -0.516 RESID 5 (K): 4.640 0.128 ----- -1.616 0.485 0.082 RESID 6 (T): 2.833 -0.141 ----- -0.396 1.165 0.447 RESID 7 (A): 3.961 -0.290 ----- 0.456 0.169 0.271 RESID 8 (K): 1.689 0.174 ----- -1.710 0.483 0.497 RESID 9 (K): 6.288 -0.036 ----- -0.101 0.947 0.490 RESID 10 (L): 6.854 0.091 ----- -1.833 0.211 0.488 RESID 11 (E): 7.005 0.382 ----- 1.488 0.625 0.377 RESID 12 (N): 0.886 -0.025 ----- 1.126 1.161 -0.001 RESID 13 (S): 2.353 0.490 ----- -0.784 1.236 0.376 RESID 14 (A): 4.085 0.278 ----- -2.043 0.091 -0.290 RESID 15 (K): 2.865 0.160 ----- -1.897 1.170 -0.334 RESID 16 (K): 3.455 0.031 ----- -1.542 0.733 0.270 RESID 17 (R): 5.493 0.133 ----- -1.936 0.581 0.632 RESID 18 (I): 7.174 -0.009 ----- -1.843 0.793 0.830 RESID 19 (S): 3.225 0.265 ----- -2.684 0.994 0.388 RESID 20 (E): 2.253 0.067 ----- -0.833 0.667 0.536 RESID 21 (G): 1.742 ----- ----- -1.062 ----- 0.659 RESID 22 (I): -1.210 0.311 ----- -2.748 0.958 -0.639 RESID 23 (A): 5.943 0.223 ----- -2.472 0.564 0.735 RESID 24 (I): 5.903 0.037 ----- -1.813 1.333 0.754 RESID 25 (A): 4.970 0.224 ----- -2.602 0.550 0.318 RESID 26 (I): 5.627 -0.094 ----- 0.268 1.197 0.692 RESID 27 (Q): 2.753 0.272 ----- -2.277 0.707 0.780 RESID 28 (G): 7.715 ----- ----- 0.518 ----- 1.000 RESID 29 (G): -2.160 ----- ----- -1.720 ----- 0.118 RESID 30 (P): ----- 0.067 ----- 0.376 0.246 ----- DATA CS_STAT_INFO N RMS: 4.580 ppm Count: 27 Average Difference: -3.853 +/- 2.524 ppm DATA CS_STAT_INFO HA RMS: 0.218 ppm Count: 32 Average Difference: -0.072 +/- 0.209 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.604 ppm Count: 29 Average Difference: 0.959 +/- 1.309 ppm DATA CS_STAT_INFO CB RMS: 0.855 ppm Count: 26 Average Difference: -0.677 +/- 0.533 ppm DATA CS_STAT_INFO HN RMS: 0.545 ppm Count: 27 Average Difference: -0.359 +/- 0.419 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.708 4.708 4.550 0.158 RESID 2 (W): CA 57.773 57.773 57.524 0.249 RESID 2 (W): CB 29.428 29.428 29.375 0.053 RESID 3 (L): N 124.271 124.271 117.397 6.874 RESID 3 (L): HA 4.217 4.217 3.940 0.277 RESID 3 (L): CA 55.161 55.161 56.464 -1.303 RESID 3 (L): CB 42.595 42.595 40.759 1.836 RESID 3 (L): H 8.017 8.017 8.012 0.005 RESID 4 (S): N 116.777 116.777 114.946 1.831 RESID 4 (S): HA 4.384 4.384 4.148 0.236 RESID 4 (S): CA 58.722 58.722 58.298 0.424 RESID 4 (S): CB 63.644 63.644 62.847 0.797 RESID 4 (S): H 8.069 8.069 8.430 -0.361 RESID 5 (K): N 123.438 123.438 123.188 0.250 RESID 5 (K): HA 4.265 4.265 4.191 0.074 RESID 5 (K): CA 56.433 56.433 56.838 -0.405 RESID 5 (K): CB 32.944 32.944 32.059 0.885 RESID 5 (K): H 8.384 8.384 8.199 0.185 RESID 6 (T): N 114.457 114.457 117.955 -3.498 RESID 6 (T): HA 4.271 4.271 4.438 -0.167 RESID 6 (T): CA 61.932 61.932 61.053 0.878 RESID 6 (T): CB 69.714 69.714 69.412 0.302 RESID 6 (T): H 8.012 8.012 8.151 -0.139 RESID 7 (A): N 126.921 126.921 129.378 -2.457 RESID 7 (A): HA 4.344 4.344 4.601 -0.257 RESID 7 (A): CA 52.428 52.428 52.433 -0.005 RESID 7 (A): CB 19.240 19.240 19.848 -0.608 RESID 7 (A): H 8.190 8.190 8.545 -0.355 RESID 8 (K): N 121.357 121.357 119.583 1.774 RESID 8 (K): HA 4.265 4.265 4.057 0.208 RESID 8 (K): CA 56.433 56.433 58.026 -1.593 RESID 8 (K): CB 32.935 32.935 32.558 0.377 RESID 8 (K): H 8.248 8.248 8.552 -0.304 RESID 9 (K): N 123.451 123.451 112.474 10.977 RESID 9 (K): HA 4.265 4.265 4.418 -0.153 RESID 9 (K): CA 56.433 56.433 56.333 0.100 RESID 9 (K): CB 32.948 32.948 32.037 0.911 RESID 9 (K): H 8.306 8.306 7.926 0.380 RESID 10 (L): N 124.445 124.445 113.362 11.083 RESID 10 (L): HA 4.344 4.344 4.789 -0.445 RESID 10 (L): CA 55.111 55.111 54.392 0.719 RESID 10 (L): CB 42.224 42.224 42.907 -0.683 RESID 10 (L): H 8.333 8.333 7.651 0.682 RESID 11 (E): N 122.625 122.625 122.057 0.568 RESID 11 (E): HA 4.286 4.286 3.967 0.319 RESID 11 (E): CA 58.417 58.417 58.993 -0.576 RESID 11 (E): CB 30.397 30.397 29.942 0.455 RESID 11 (E): H 8.443 8.443 8.641 -0.198 RESID 12 (N): N 120.430 120.430 113.181 7.249 RESID 12 (N): HA 4.770 4.770 4.670 0.100 RESID 12 (N): CA 53.552 53.552 53.573 -0.021 RESID 12 (N): CB 38.839 38.839 39.098 -0.259 RESID 12 (N): H 8.542 8.542 7.929 0.613 RESID 13 (S): N 116.797 116.797 116.132 0.665 RESID 13 (S): HA 4.438 4.438 4.691 -0.253 RESID 13 (S): CA 58.447 58.447 58.825 -0.378 RESID 13 (S): CB 63.701 63.701 63.962 -0.261 RESID 13 (S): H 8.333 8.333 8.377 -0.044 RESID 14 (A): N 125.821 125.821 123.978 1.843 RESID 14 (A): HA 4.297 4.297 4.202 0.095 RESID 14 (A): CA 52.728 52.728 54.580 -1.851 RESID 14 (A): CB 18.923 18.923 18.629 0.294 RESID 14 (A): H 8.258 8.258 8.792 -0.534 RESID 15 (K): N 120.251 120.251 116.395 3.856 RESID 15 (K): HA 4.265 4.265 4.204 0.061 RESID 15 (K): CA 56.433 56.433 58.304 -1.871 RESID 15 (K): CB 32.935 32.935 31.759 1.176 RESID 15 (K): H 8.123 8.123 8.273 -0.150 RESID 16 (K): N 122.812 122.812 120.081 2.731 RESID 16 (K): HA 4.265 4.265 4.122 0.143 RESID 16 (K): CA 56.433 56.433 59.046 -2.613 RESID 16 (K): CB 32.944 32.944 32.746 0.198 RESID 16 (K): H 8.215 8.215 7.733 0.482 RESID 17 (R): N 123.095 123.095 117.071 6.024 RESID 17 (R): HA 4.315 4.315 4.147 0.168 RESID 17 (R): CA 56.807 56.807 58.898 -2.091 RESID 17 (R): CB 30.788 30.788 30.070 0.718 RESID 17 (R): H 8.393 8.393 7.482 0.911 RESID 18 (I): N 122.717 122.717 116.078 6.639 RESID 18 (I): HA 4.169 4.169 4.173 -0.004 RESID 18 (I): CA 61.379 61.379 63.326 -1.947 RESID 18 (I): CB 38.810 38.810 37.876 0.934 RESID 18 (I): H 8.256 8.256 7.446 0.810 RESID 19 (S): N 119.218 119.218 116.050 3.168 RESID 19 (S): HA 4.443 4.443 4.180 0.263 RESID 19 (S): CA 58.458 58.458 61.086 -2.628 RESID 19 (S): CB 63.668 63.668 62.791 0.877 RESID 19 (S): H 8.332 8.332 7.906 0.426 RESID 20 (E): N 123.197 123.197 120.966 2.231 RESID 20 (E): HA 4.286 4.286 4.289 -0.003 RESID 20 (E): CA 58.417 58.417 58.279 0.138 RESID 20 (E): CB 30.430 30.430 30.138 0.292 RESID 20 (E): H 8.419 8.419 7.599 0.820 RESID 21 (G): N 109.576 109.576 107.796 1.780 RESID 21 (G): CA 45.334 45.334 46.598 -1.264 RESID 21 (G): H 8.369 8.369 7.646 0.723 RESID 22 (I): N 120.245 120.245 121.330 -1.085 RESID 22 (I): HA 4.159 4.159 3.815 0.344 RESID 22 (I): CA 61.113 61.113 63.864 -2.751 RESID 22 (I): CB 38.810 38.810 37.871 0.939 RESID 22 (I): H 7.911 7.911 8.656 -0.745 RESID 23 (A): N 128.416 128.416 122.483 5.933 RESID 23 (A): HA 4.344 4.344 4.165 0.179 RESID 23 (A): CA 52.428 52.428 54.968 -2.540 RESID 23 (A): CB 19.106 19.106 18.235 0.871 RESID 23 (A): H 8.357 8.357 7.898 0.459 RESID 24 (I): N 120.810 120.810 113.970 6.840 RESID 24 (I): HA 4.123 4.123 4.277 -0.154 RESID 24 (I): CA 61.072 61.072 62.994 -1.922 RESID 24 (I): CB 38.810 38.810 37.936 0.874 RESID 24 (I): H 8.073 8.073 7.307 0.766 RESID 25 (A): N 128.412 128.412 123.393 5.019 RESID 25 (A): HA 4.344 4.344 4.096 0.248 RESID 25 (A): CA 52.428 52.428 55.192 -2.764 RESID 25 (A): CB 19.090 19.090 18.574 0.516 RESID 25 (A): H 8.320 8.320 8.072 0.248 RESID 26 (I): N 120.896 120.896 116.110 4.786 RESID 26 (I): HA 4.123 4.123 4.046 0.077 RESID 26 (I): CA 61.072 61.072 61.247 -0.175 RESID 26 (I): CB 38.810 38.810 36.997 1.813 RESID 26 (I): H 8.157 8.157 7.512 0.645 RESID 27 (Q): N 125.104 125.104 122.423 2.681 RESID 27 (Q): HA 4.342 4.342 4.109 0.233 RESID 27 (Q): CA 56.112 56.112 58.454 -2.342 RESID 27 (Q): CB 29.333 29.333 28.827 0.506 RESID 27 (Q): H 8.497 8.497 7.842 0.655 RESID 28 (G): N 111.121 111.121 104.937 6.184 RESID 28 (G): CA 45.176 45.176 44.782 0.394 RESID 28 (G): H 8.495 8.495 7.859 0.636 RESID 29 (G): N 108.917 108.917 109.536 -0.619 RESID 29 (G): CA 44.477 44.477 44.189 0.288 RESID 29 (G): H 8.135 8.135 7.743 0.392 RESID 30 (P): HA 4.427 4.427 4.420 0.007 RESID 30 (P): CA 63.425 63.425 63.495 -0.070 RESID 30 (P): CB 32.031 32.031 32.252 -0.221 N HA C CA CB H RESID 3 (L): 6.874 0.277 ----- -1.303 1.836 0.005 RESID 4 (S): 1.831 0.236 ----- 0.424 0.797 -0.361 RESID 5 (K): 0.250 0.074 ----- -0.405 0.885 0.185 RESID 6 (T): -3.498 -0.167 ----- 0.878 0.302 -0.139 RESID 7 (A): -2.457 -0.257 ----- -0.005 -0.608 -0.355 RESID 8 (K): 1.774 0.208 ----- -1.593 0.377 -0.304 RESID 9 (K): 10.977 -0.153 ----- 0.100 0.911 0.380 RESID 10 (L): 11.083 -0.445 ----- 0.719 -0.683 0.682 RESID 11 (E): 0.568 0.319 ----- -0.576 0.455 -0.198 RESID 12 (N): 7.249 0.100 ----- -0.021 -0.259 0.613 RESID 13 (S): 0.665 -0.253 ----- -0.378 -0.261 -0.044 RESID 14 (A): 1.843 0.095 ----- -1.851 0.294 -0.534 RESID 15 (K): 3.856 0.061 ----- -1.871 1.176 -0.150 RESID 16 (K): 2.731 0.143 ----- -2.613 0.198 0.482 RESID 17 (R): 6.024 0.168 ----- -2.091 0.718 0.911 RESID 18 (I): 6.639 -0.004 ----- -1.947 0.934 0.810 RESID 19 (S): 3.168 0.263 ----- -2.628 0.877 0.426 RESID 20 (E): 2.231 -0.003 ----- 0.138 0.292 0.820 RESID 21 (G): 1.780 ----- ----- -1.264 ----- 0.723 RESID 22 (I): -1.085 0.344 ----- -2.751 0.939 -0.745 RESID 23 (A): 5.933 0.179 ----- -2.540 0.871 0.459 RESID 24 (I): 6.840 -0.154 ----- -1.922 0.874 0.766 RESID 25 (A): 5.019 0.248 ----- -2.764 0.516 0.248 RESID 26 (I): 4.786 0.077 ----- -0.175 1.813 0.645 RESID 27 (Q): 2.681 0.233 ----- -2.342 0.506 0.655 RESID 28 (G): 6.184 ----- ----- 0.394 ----- 0.636 RESID 29 (G): -0.619 ----- ----- 0.288 ----- 0.392 RESID 30 (P): ----- 0.007 ----- -0.070 -0.221 ----- DATA CS_STAT_INFO N RMS: 4.982 ppm Count: 27 Average Difference: -3.457 +/- 3.656 ppm DATA CS_STAT_INFO HA RMS: 0.199 ppm Count: 32 Average Difference: -0.041 +/- 0.198 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.531 ppm Count: 29 Average Difference: 0.963 +/- 1.211 ppm DATA CS_STAT_INFO CB RMS: 0.810 ppm Count: 26 Average Difference: -0.523 +/- 0.631 ppm DATA CS_STAT_INFO HN RMS: 0.532 ppm Count: 27 Average Difference: -0.259 +/- 0.474 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.708 4.708 4.763 -0.055 RESID 2 (W): CA 57.773 57.773 57.663 0.110 RESID 2 (W): CB 29.428 29.428 29.476 -0.048 RESID 3 (L): N 124.271 124.271 122.423 1.848 RESID 3 (L): HA 4.217 4.217 4.735 -0.518 RESID 3 (L): CA 55.161 55.161 56.187 -1.026 RESID 3 (L): CB 42.595 42.595 41.172 1.423 RESID 3 (L): H 8.017 8.017 7.982 0.035 RESID 4 (S): N 116.777 116.777 114.585 2.192 RESID 4 (S): HA 4.384 4.384 4.314 0.070 RESID 4 (S): CA 58.722 58.722 58.981 -0.259 RESID 4 (S): CB 63.644 63.644 62.901 0.743 RESID 4 (S): H 8.069 8.069 8.175 -0.106 RESID 5 (K): N 123.438 123.438 121.520 1.918 RESID 5 (K): HA 4.265 4.265 4.273 -0.008 RESID 5 (K): CA 56.433 56.433 56.703 -0.270 RESID 5 (K): CB 32.944 32.944 32.891 0.053 RESID 5 (K): H 8.384 8.384 8.192 0.192 RESID 6 (T): N 114.457 114.457 111.820 2.637 RESID 6 (T): HA 4.271 4.271 4.440 -0.169 RESID 6 (T): CA 61.932 61.932 61.115 0.817 RESID 6 (T): CB 69.714 69.714 68.916 0.798 RESID 6 (T): H 8.012 8.012 8.123 -0.111 RESID 7 (A): N 126.921 126.921 124.674 2.247 RESID 7 (A): HA 4.344 4.344 3.969 0.375 RESID 7 (A): CA 52.428 52.428 53.159 -0.731 RESID 7 (A): CB 19.240 19.240 18.020 1.220 RESID 7 (A): H 8.190 8.190 8.428 -0.238 RESID 8 (K): N 121.357 121.357 117.740 3.617 RESID 8 (K): HA 4.265 4.265 4.103 0.162 RESID 8 (K): CA 56.433 56.433 57.786 -1.353 RESID 8 (K): CB 32.935 32.935 32.357 0.578 RESID 8 (K): H 8.248 8.248 8.442 -0.194 RESID 9 (K): N 123.451 123.451 115.425 8.026 RESID 9 (K): HA 4.265 4.265 4.346 -0.081 RESID 9 (K): CA 56.433 56.433 56.428 0.005 RESID 9 (K): CB 32.948 32.948 32.140 0.808 RESID 9 (K): H 8.306 8.306 7.696 0.610 RESID 10 (L): N 124.445 124.445 116.193 8.252 RESID 10 (L): HA 4.344 4.344 4.618 -0.274 RESID 10 (L): CA 55.111 55.111 55.320 -0.209 RESID 10 (L): CB 42.224 42.224 42.549 -0.325 RESID 10 (L): H 8.333 8.333 7.763 0.570 RESID 11 (E): N 122.625 122.625 119.615 3.010 RESID 11 (E): HA 4.286 4.286 4.443 -0.157 RESID 11 (E): CA 58.417 58.417 56.752 1.665 RESID 11 (E): CB 30.397 30.397 31.930 -1.534 RESID 11 (E): H 8.443 8.443 8.089 0.354 RESID 12 (N): N 120.430 120.430 123.631 -3.201 RESID 12 (N): HA 4.770 4.770 4.915 -0.145 RESID 12 (N): CA 53.552 53.552 52.717 0.835 RESID 12 (N): CB 38.839 38.839 39.849 -1.010 RESID 12 (N): H 8.542 8.542 8.584 -0.042 RESID 13 (S): N 116.797 116.797 118.246 -1.449 RESID 13 (S): HA 4.438 4.438 4.202 0.236 RESID 13 (S): CA 58.447 58.447 59.672 -1.224 RESID 13 (S): CB 63.701 63.701 62.596 1.105 RESID 13 (S): H 8.333 8.333 8.908 -0.575 RESID 14 (A): N 125.821 125.821 122.751 3.070 RESID 14 (A): HA 4.297 4.297 4.120 0.177 RESID 14 (A): CA 52.728 52.728 54.534 -1.806 RESID 14 (A): CB 18.923 18.923 18.836 0.087 RESID 14 (A): H 8.258 8.258 8.180 0.078 RESID 15 (K): N 120.251 120.251 116.362 3.889 RESID 15 (K): HA 4.265 4.265 4.167 0.098 RESID 15 (K): CA 56.433 56.433 58.498 -2.065 RESID 15 (K): CB 32.935 32.935 31.781 1.154 RESID 15 (K): H 8.123 8.123 8.236 -0.113 RESID 16 (K): N 122.812 122.812 120.199 2.613 RESID 16 (K): HA 4.265 4.265 4.224 0.041 RESID 16 (K): CA 56.433 56.433 57.787 -1.354 RESID 16 (K): CB 32.944 32.944 32.218 0.726 RESID 16 (K): H 8.215 8.215 8.063 0.152 RESID 17 (R): N 123.095 123.095 117.601 5.494 RESID 17 (R): HA 4.315 4.315 4.179 0.136 RESID 17 (R): CA 56.807 56.807 58.782 -1.975 RESID 17 (R): CB 30.788 30.788 30.185 0.603 RESID 17 (R): H 8.393 8.393 7.801 0.592 RESID 18 (I): N 122.717 122.717 115.692 7.025 RESID 18 (I): HA 4.169 4.169 4.219 -0.050 RESID 18 (I): CA 61.379 61.379 63.291 -1.912 RESID 18 (I): CB 38.810 38.810 38.263 0.547 RESID 18 (I): H 8.256 8.256 7.425 0.831 RESID 19 (S): N 119.218 119.218 116.406 2.812 RESID 19 (S): HA 4.443 4.443 4.191 0.252 RESID 19 (S): CA 58.458 58.458 61.114 -2.656 RESID 19 (S): CB 63.668 63.668 62.787 0.881 RESID 19 (S): H 8.332 8.332 7.870 0.462 RESID 20 (E): N 123.197 123.197 121.199 1.998 RESID 20 (E): HA 4.286 4.286 4.324 -0.038 RESID 20 (E): CA 58.417 58.417 58.504 -0.087 RESID 20 (E): CB 30.430 30.430 30.053 0.377 RESID 20 (E): H 8.419 8.419 7.859 0.560 RESID 21 (G): N 109.576 109.576 107.782 1.794 RESID 21 (G): CA 45.334 45.334 46.590 -1.256 RESID 21 (G): H 8.369 8.369 7.696 0.673 RESID 22 (I): N 120.245 120.245 121.274 -1.029 RESID 22 (I): HA 4.159 4.159 3.822 0.337 RESID 22 (I): CA 61.113 61.113 63.787 -2.674 RESID 22 (I): CB 38.810 38.810 37.879 0.931 RESID 22 (I): H 7.911 7.911 8.720 -0.809 RESID 23 (A): N 128.416 128.416 122.686 5.730 RESID 23 (A): HA 4.344 4.344 4.173 0.171 RESID 23 (A): CA 52.428 52.428 55.001 -2.573 RESID 23 (A): CB 19.106 19.106 18.356 0.750 RESID 23 (A): H 8.357 8.357 7.867 0.490 RESID 24 (I): N 120.810 120.810 114.950 5.860 RESID 24 (I): HA 4.123 4.123 4.088 0.035 RESID 24 (I): CA 61.072 61.072 62.888 -1.816 RESID 24 (I): CB 38.810 38.810 37.489 1.321 RESID 24 (I): H 8.073 8.073 7.314 0.759 RESID 25 (A): N 128.412 128.412 123.177 5.235 RESID 25 (A): HA 4.344 4.344 4.116 0.228 RESID 25 (A): CA 52.428 52.428 55.087 -2.659 RESID 25 (A): CB 19.090 19.090 18.560 0.530 RESID 25 (A): H 8.320 8.320 8.079 0.241 RESID 26 (I): N 120.896 120.896 115.396 5.500 RESID 26 (I): HA 4.123 4.123 4.131 -0.008 RESID 26 (I): CA 61.072 61.072 60.873 0.199 RESID 26 (I): CB 38.810 38.810 37.396 1.414 RESID 26 (I): H 8.157 8.157 7.447 0.710 RESID 27 (Q): N 125.104 125.104 122.134 2.970 RESID 27 (Q): HA 4.342 4.342 4.039 0.303 RESID 27 (Q): CA 56.112 56.112 58.631 -2.519 RESID 27 (Q): CB 29.333 29.333 28.747 0.586 RESID 27 (Q): H 8.497 8.497 7.699 0.798 RESID 28 (G): N 111.121 111.121 103.736 7.385 RESID 28 (G): CA 45.176 45.176 44.105 1.071 RESID 28 (G): H 8.495 8.495 7.471 1.024 RESID 29 (G): N 108.917 108.917 110.580 -1.663 RESID 29 (G): CA 44.477 44.477 46.363 -1.886 RESID 29 (G): H 8.135 8.135 7.818 0.317 RESID 30 (P): HA 4.427 4.427 4.354 0.073 RESID 30 (P): CA 63.425 63.425 63.110 0.315 RESID 30 (P): CB 32.031 32.031 31.794 0.237 N HA C CA CB H RESID 3 (L): 1.848 -0.518 ----- -1.026 1.423 0.035 RESID 4 (S): 2.192 0.070 ----- -0.259 0.743 -0.106 RESID 5 (K): 1.918 -0.008 ----- -0.270 0.053 0.192 RESID 6 (T): 2.637 -0.169 ----- 0.817 0.798 -0.111 RESID 7 (A): 2.247 0.375 ----- -0.731 1.220 -0.238 RESID 8 (K): 3.617 0.162 ----- -1.353 0.578 -0.194 RESID 9 (K): 8.026 -0.081 ----- 0.005 0.808 0.610 RESID 10 (L): 8.252 -0.274 ----- -0.209 -0.325 0.570 RESID 11 (E): 3.010 -0.157 ----- 1.665 -1.534 0.354 RESID 12 (N): -3.201 -0.145 ----- 0.835 -1.010 -0.042 RESID 13 (S): -1.449 0.236 ----- -1.224 1.105 -0.575 RESID 14 (A): 3.070 0.177 ----- -1.806 0.087 0.078 RESID 15 (K): 3.889 0.098 ----- -2.065 1.154 -0.113 RESID 16 (K): 2.613 0.041 ----- -1.354 0.726 0.152 RESID 17 (R): 5.494 0.136 ----- -1.975 0.603 0.592 RESID 18 (I): 7.025 -0.050 ----- -1.912 0.547 0.831 RESID 19 (S): 2.812 0.252 ----- -2.656 0.881 0.462 RESID 20 (E): 1.998 -0.038 ----- -0.087 0.377 0.560 RESID 21 (G): 1.794 ----- ----- -1.256 ----- 0.673 RESID 22 (I): -1.029 0.337 ----- -2.674 0.931 -0.809 RESID 23 (A): 5.730 0.171 ----- -2.573 0.750 0.490 RESID 24 (I): 5.860 0.035 ----- -1.816 1.321 0.759 RESID 25 (A): 5.235 0.228 ----- -2.659 0.530 0.241 RESID 26 (I): 5.500 -0.008 ----- 0.199 1.414 0.710 RESID 27 (Q): 2.970 0.303 ----- -2.519 0.586 0.798 RESID 28 (G): 7.385 ----- ----- 1.071 ----- 1.024 RESID 29 (G): -1.663 ----- ----- -1.886 ----- 0.317 RESID 30 (P): ----- 0.073 ----- 0.315 0.237 ----- DATA CS_STAT_INFO N RMS: 4.342 ppm Count: 27 Average Difference: -3.251 +/- 2.932 ppm DATA CS_STAT_INFO HA RMS: 0.205 ppm Count: 32 Average Difference: -0.027 +/- 0.207 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.555 ppm Count: 29 Average Difference: 0.941 +/- 1.260 ppm DATA CS_STAT_INFO CB RMS: 0.870 ppm Count: 26 Average Difference: -0.537 +/- 0.699 ppm DATA CS_STAT_INFO HN RMS: 0.516 ppm Count: 27 Average Difference: -0.269 +/- 0.449 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.708 4.708 4.380 0.328 RESID 2 (W): CA 57.773 57.773 57.204 0.569 RESID 2 (W): CB 29.428 29.428 28.395 1.033 RESID 3 (L): N 124.271 124.271 121.467 2.804 RESID 3 (L): HA 4.217 4.217 4.291 -0.074 RESID 3 (L): CA 55.161 55.161 55.379 -0.218 RESID 3 (L): CB 42.595 42.595 42.116 0.479 RESID 3 (L): H 8.017 8.017 7.680 0.337 RESID 4 (S): N 116.777 116.777 114.755 2.022 RESID 4 (S): HA 4.384 4.384 4.649 -0.265 RESID 4 (S): CA 58.722 58.722 57.843 0.879 RESID 4 (S): CB 63.644 63.644 63.897 -0.252 RESID 4 (S): H 8.069 8.069 8.039 0.030 RESID 5 (K): N 123.438 123.438 122.423 1.015 RESID 5 (K): HA 4.265 4.265 4.552 -0.287 RESID 5 (K): CA 56.433 56.433 56.546 -0.113 RESID 5 (K): CB 32.944 32.944 32.864 0.080 RESID 5 (K): H 8.384 8.384 8.263 0.121 RESID 6 (T): N 114.457 114.457 113.416 1.041 RESID 6 (T): HA 4.271 4.271 4.329 -0.058 RESID 6 (T): CA 61.932 61.932 62.751 -0.819 RESID 6 (T): CB 69.714 69.714 69.479 0.235 RESID 6 (T): H 8.012 8.012 7.591 0.421 RESID 7 (A): N 126.921 126.921 129.634 -2.713 RESID 7 (A): HA 4.344 4.344 4.519 -0.175 RESID 7 (A): CA 52.428 52.428 52.218 0.210 RESID 7 (A): CB 19.240 19.240 19.480 -0.240 RESID 7 (A): H 8.190 8.190 8.144 0.046 RESID 8 (K): N 121.357 121.357 120.005 1.352 RESID 8 (K): HA 4.265 4.265 4.009 0.256 RESID 8 (K): CA 56.433 56.433 58.533 -2.100 RESID 8 (K): CB 32.935 32.935 32.600 0.335 RESID 8 (K): H 8.248 8.248 8.270 -0.022 RESID 9 (K): N 123.451 123.451 116.480 6.971 RESID 9 (K): HA 4.265 4.265 4.323 -0.058 RESID 9 (K): CA 56.433 56.433 56.688 -0.255 RESID 9 (K): CB 32.948 32.948 32.408 0.540 RESID 9 (K): H 8.306 8.306 8.008 0.298 RESID 10 (L): N 124.445 124.445 117.588 6.857 RESID 10 (L): HA 4.344 4.344 4.694 -0.350 RESID 10 (L): CA 55.111 55.111 55.461 -0.350 RESID 10 (L): CB 42.224 42.224 42.571 -0.346 RESID 10 (L): H 8.333 8.333 7.655 0.678 RESID 11 (E): N 122.625 122.625 122.573 0.052 RESID 11 (E): HA 4.286 4.286 4.277 0.009 RESID 11 (E): CA 58.417 58.417 57.049 1.368 RESID 11 (E): CB 30.397 30.397 30.436 -0.038 RESID 11 (E): H 8.443 8.443 8.266 0.177 RESID 12 (N): N 120.430 120.430 116.409 4.021 RESID 12 (N): HA 4.770 4.770 4.773 -0.003 RESID 12 (N): CA 53.552 53.552 53.919 -0.367 RESID 12 (N): CB 38.839 38.839 38.974 -0.135 RESID 12 (N): H 8.542 8.542 8.561 -0.019 RESID 13 (S): N 116.797 116.797 115.267 1.530 RESID 13 (S): HA 4.438 4.438 4.722 -0.284 RESID 13 (S): CA 58.447 58.447 57.950 0.497 RESID 13 (S): CB 63.701 63.701 64.305 -0.604 RESID 13 (S): H 8.333 8.333 8.113 0.220 RESID 14 (A): N 125.821 125.821 124.658 1.163 RESID 14 (A): HA 4.297 4.297 4.209 0.088 RESID 14 (A): CA 52.728 52.728 54.212 -1.484 RESID 14 (A): CB 18.923 18.923 18.518 0.405 RESID 14 (A): H 8.258 8.258 8.236 0.022 RESID 15 (K): N 120.251 120.251 114.835 5.416 RESID 15 (K): HA 4.265 4.265 4.235 0.030 RESID 15 (K): CA 56.433 56.433 57.725 -1.292 RESID 15 (K): CB 32.935 32.935 31.662 1.273 RESID 15 (K): H 8.123 8.123 8.264 -0.141 RESID 16 (K): N 122.812 122.812 120.351 2.461 RESID 16 (K): HA 4.265 4.265 4.162 0.103 RESID 16 (K): CA 56.433 56.433 57.975 -1.542 RESID 16 (K): CB 32.944 32.944 32.600 0.344 RESID 16 (K): H 8.215 8.215 7.581 0.634 RESID 17 (R): N 123.095 123.095 117.416 5.679 RESID 17 (R): HA 4.315 4.315 4.127 0.188 RESID 17 (R): CA 56.807 56.807 58.815 -2.008 RESID 17 (R): CB 30.788 30.788 29.864 0.924 RESID 17 (R): H 8.393 8.393 7.501 0.892 RESID 18 (I): N 122.717 122.717 115.596 7.121 RESID 18 (I): HA 4.169 4.169 4.200 -0.031 RESID 18 (I): CA 61.379 61.379 63.059 -1.680 RESID 18 (I): CB 38.810 38.810 38.115 0.695 RESID 18 (I): H 8.256 8.256 7.423 0.833 RESID 19 (S): N 119.218 119.218 116.363 2.855 RESID 19 (S): HA 4.443 4.443 4.176 0.267 RESID 19 (S): CA 58.458 58.458 60.898 -2.440 RESID 19 (S): CB 63.668 63.668 62.730 0.938 RESID 19 (S): H 8.332 8.332 7.894 0.438 RESID 20 (E): N 123.197 123.197 120.771 2.426 RESID 20 (E): HA 4.286 4.286 4.300 -0.014 RESID 20 (E): CA 58.417 58.417 58.164 0.253 RESID 20 (E): CB 30.430 30.430 30.069 0.361 RESID 20 (E): H 8.419 8.419 7.814 0.605 RESID 21 (G): N 109.576 109.576 107.793 1.783 RESID 21 (G): CA 45.334 45.334 46.297 -0.963 RESID 21 (G): H 8.369 8.369 7.711 0.658 RESID 22 (I): N 120.245 120.245 121.313 -1.068 RESID 22 (I): HA 4.159 4.159 3.920 0.239 RESID 22 (I): CA 61.113 61.113 62.847 -1.734 RESID 22 (I): CB 38.810 38.810 37.957 0.853 RESID 22 (I): H 7.911 7.911 8.650 -0.739 RESID 23 (A): N 128.416 128.416 122.283 6.133 RESID 23 (A): HA 4.344 4.344 4.124 0.220 RESID 23 (A): CA 52.428 52.428 55.006 -2.578 RESID 23 (A): CB 19.106 19.106 18.174 0.933 RESID 23 (A): H 8.357 8.357 7.960 0.397 RESID 24 (I): N 120.810 120.810 113.702 7.108 RESID 24 (I): HA 4.123 4.123 4.089 0.034 RESID 24 (I): CA 61.072 61.072 63.342 -2.270 RESID 24 (I): CB 38.810 38.810 37.936 0.874 RESID 24 (I): H 8.073 8.073 7.363 0.710 RESID 25 (A): N 128.412 128.412 123.374 5.038 RESID 25 (A): HA 4.344 4.344 4.092 0.252 RESID 25 (A): CA 52.428 52.428 55.046 -2.618 RESID 25 (A): CB 19.090 19.090 18.698 0.393 RESID 25 (A): H 8.320 8.320 7.918 0.402 RESID 26 (I): N 120.896 120.896 115.683 5.213 RESID 26 (I): HA 4.123 4.123 4.107 0.016 RESID 26 (I): CA 61.072 61.072 61.198 -0.126 RESID 26 (I): CB 38.810 38.810 37.463 1.347 RESID 26 (I): H 8.157 8.157 7.640 0.517 RESID 27 (Q): N 125.104 125.104 121.908 3.196 RESID 27 (Q): HA 4.342 4.342 4.078 0.264 RESID 27 (Q): CA 56.112 56.112 58.147 -2.035 RESID 27 (Q): CB 29.333 29.333 28.520 0.813 RESID 27 (Q): H 8.497 8.497 7.702 0.795 RESID 28 (G): N 111.121 111.121 104.177 6.944 RESID 28 (G): CA 45.176 45.176 44.663 0.512 RESID 28 (G): H 8.495 8.495 7.607 0.888 RESID 29 (G): N 108.917 108.917 111.024 -2.107 RESID 29 (G): CA 44.477 44.477 46.160 -1.683 RESID 29 (G): H 8.135 8.135 8.006 0.129 RESID 30 (P): HA 4.427 4.427 4.378 0.049 RESID 30 (P): CA 63.425 63.425 63.502 -0.077 RESID 30 (P): CB 32.031 32.031 31.863 0.168 N HA C CA CB H RESID 3 (L): 2.804 -0.074 ----- -0.218 0.479 0.337 RESID 4 (S): 2.022 -0.265 ----- 0.879 -0.252 0.030 RESID 5 (K): 1.015 -0.287 ----- -0.113 0.080 0.121 RESID 6 (T): 1.041 -0.058 ----- -0.819 0.235 0.421 RESID 7 (A): -2.713 -0.175 ----- 0.210 -0.240 0.046 RESID 8 (K): 1.352 0.256 ----- -2.100 0.335 -0.022 RESID 9 (K): 6.971 -0.058 ----- -0.255 0.540 0.298 RESID 10 (L): 6.857 -0.350 ----- -0.350 -0.346 0.678 RESID 11 (E): 0.052 0.009 ----- 1.368 -0.038 0.177 RESID 12 (N): 4.021 -0.003 ----- -0.367 -0.135 -0.019 RESID 13 (S): 1.530 -0.284 ----- 0.497 -0.604 0.220 RESID 14 (A): 1.163 0.088 ----- -1.484 0.405 0.022 RESID 15 (K): 5.416 0.030 ----- -1.292 1.273 -0.141 RESID 16 (K): 2.461 0.103 ----- -1.542 0.344 0.634 RESID 17 (R): 5.679 0.188 ----- -2.008 0.924 0.892 RESID 18 (I): 7.121 -0.031 ----- -1.680 0.695 0.833 RESID 19 (S): 2.855 0.267 ----- -2.440 0.938 0.438 RESID 20 (E): 2.426 -0.014 ----- 0.253 0.361 0.605 RESID 21 (G): 1.783 ----- ----- -0.963 ----- 0.658 RESID 22 (I): -1.068 0.239 ----- -1.734 0.853 -0.739 RESID 23 (A): 6.133 0.220 ----- -2.578 0.933 0.397 RESID 24 (I): 7.108 0.034 ----- -2.270 0.874 0.710 RESID 25 (A): 5.038 0.252 ----- -2.618 0.393 0.402 RESID 26 (I): 5.213 0.016 ----- -0.126 1.347 0.517 RESID 27 (Q): 3.196 0.264 ----- -2.035 0.813 0.795 RESID 28 (G): 6.944 ----- ----- 0.512 ----- 0.888 RESID 29 (G): -2.107 ----- ----- -1.683 ----- 0.129 RESID 30 (P): ----- 0.049 ----- -0.077 0.168 ----- DATA CS_STAT_INFO N RMS: 4.212 ppm Count: 27 Average Difference: -3.123 +/- 2.880 ppm DATA CS_STAT_INFO HA RMS: 0.197 ppm Count: 32 Average Difference: -0.022 +/- 0.199 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.410 ppm Count: 29 Average Difference: 0.844 +/- 1.150 ppm DATA CS_STAT_INFO CB RMS: 0.670 ppm Count: 26 Average Difference: -0.439 +/- 0.516 ppm DATA CS_STAT_INFO HN RMS: 0.506 ppm Count: 27 Average Difference: -0.345 +/- 0.377 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.708 4.708 4.536 0.172 RESID 2 (W): CA 57.773 57.773 58.763 -0.990 RESID 2 (W): CB 29.428 29.428 29.658 -0.230 RESID 3 (L): N 124.271 124.271 120.752 3.519 RESID 3 (L): HA 4.217 4.217 4.557 -0.340 RESID 3 (L): CA 55.161 55.161 54.495 0.666 RESID 3 (L): CB 42.595 42.595 41.751 0.844 RESID 3 (L): H 8.017 8.017 7.780 0.237 RESID 4 (S): N 116.777 116.777 121.031 -4.254 RESID 4 (S): HA 4.384 4.384 4.483 -0.099 RESID 4 (S): CA 58.722 58.722 58.952 -0.230 RESID 4 (S): CB 63.644 63.644 63.056 0.588 RESID 4 (S): H 8.069 8.069 8.821 -0.752 RESID 5 (K): N 123.438 123.438 123.679 -0.241 RESID 5 (K): HA 4.265 4.265 4.317 -0.052 RESID 5 (K): CA 56.433 56.433 57.070 -0.637 RESID 5 (K): CB 32.944 32.944 32.676 0.268 RESID 5 (K): H 8.384 8.384 8.110 0.274 RESID 6 (T): N 114.457 114.457 114.989 -0.532 RESID 6 (T): HA 4.271 4.271 4.288 -0.017 RESID 6 (T): CA 61.932 61.932 62.010 -0.078 RESID 6 (T): CB 69.714 69.714 69.419 0.295 RESID 6 (T): H 8.012 8.012 7.772 0.240 RESID 7 (A): N 126.921 126.921 128.977 -2.056 RESID 7 (A): HA 4.344 4.344 4.480 -0.136 RESID 7 (A): CA 52.428 52.428 52.450 -0.022 RESID 7 (A): CB 19.240 19.240 19.679 -0.439 RESID 7 (A): H 8.190 8.190 8.409 -0.219 RESID 8 (K): N 121.357 121.357 120.915 0.442 RESID 8 (K): HA 4.265 4.265 4.051 0.214 RESID 8 (K): CA 56.433 56.433 58.528 -2.095 RESID 8 (K): CB 32.935 32.935 32.685 0.250 RESID 8 (K): H 8.248 8.248 8.247 0.001 RESID 9 (K): N 123.451 123.451 114.409 9.042 RESID 9 (K): HA 4.265 4.265 4.325 -0.060 RESID 9 (K): CA 56.433 56.433 56.570 -0.137 RESID 9 (K): CB 32.948 32.948 31.173 1.775 RESID 9 (K): H 8.306 8.306 7.802 0.504 RESID 10 (L): N 124.445 124.445 115.080 9.365 RESID 10 (L): HA 4.344 4.344 4.605 -0.261 RESID 10 (L): CA 55.111 55.111 54.740 0.371 RESID 10 (L): CB 42.224 42.224 43.328 -1.104 RESID 10 (L): H 8.333 8.333 7.740 0.593 RESID 11 (E): N 122.625 122.625 122.853 -0.228 RESID 11 (E): HA 4.286 4.286 4.048 0.238 RESID 11 (E): CA 58.417 58.417 57.396 1.021 RESID 11 (E): CB 30.397 30.397 29.685 0.712 RESID 11 (E): H 8.443 8.443 8.242 0.201 RESID 12 (N): N 120.430 120.430 125.194 -4.764 RESID 12 (N): HA 4.770 4.770 4.766 0.004 RESID 12 (N): CA 53.552 53.552 52.473 1.079 RESID 12 (N): CB 38.839 38.839 38.289 0.550 RESID 12 (N): H 8.542 8.542 8.276 0.266 RESID 13 (S): N 116.797 116.797 118.100 -1.303 RESID 13 (S): HA 4.438 4.438 4.198 0.240 RESID 13 (S): CA 58.447 58.447 59.522 -1.075 RESID 13 (S): CB 63.701 63.701 62.645 1.056 RESID 13 (S): H 8.333 8.333 8.394 -0.061 RESID 14 (A): N 125.821 125.821 121.124 4.697 RESID 14 (A): HA 4.297 4.297 4.482 -0.185 RESID 14 (A): CA 52.728 52.728 52.850 -0.122 RESID 14 (A): CB 18.923 18.923 19.441 -0.518 RESID 14 (A): H 8.258 8.258 7.995 0.263 RESID 15 (K): N 120.251 120.251 118.108 2.143 RESID 15 (K): HA 4.265 4.265 4.229 0.036 RESID 15 (K): CA 56.433 56.433 58.713 -2.280 RESID 15 (K): CB 32.935 32.935 32.420 0.515 RESID 15 (K): H 8.123 8.123 8.200 -0.077 RESID 16 (K): N 122.812 122.812 119.600 3.212 RESID 16 (K): HA 4.265 4.265 4.167 0.098 RESID 16 (K): CA 56.433 56.433 58.266 -1.833 RESID 16 (K): CB 32.944 32.944 32.003 0.941 RESID 16 (K): H 8.215 8.215 8.175 0.040 RESID 17 (R): N 123.095 123.095 117.734 5.361 RESID 17 (R): HA 4.315 4.315 4.136 0.179 RESID 17 (R): CA 56.807 56.807 58.879 -2.072 RESID 17 (R): CB 30.788 30.788 29.793 0.995 RESID 17 (R): H 8.393 8.393 8.254 0.139 RESID 18 (I): N 122.717 122.717 115.553 7.164 RESID 18 (I): HA 4.169 4.169 4.179 -0.010 RESID 18 (I): CA 61.379 61.379 63.171 -1.792 RESID 18 (I): CB 38.810 38.810 38.006 0.804 RESID 18 (I): H 8.256 8.256 7.550 0.706 RESID 19 (S): N 119.218 119.218 115.875 3.343 RESID 19 (S): HA 4.443 4.443 4.207 0.236 RESID 19 (S): CA 58.458 58.458 60.799 -2.341 RESID 19 (S): CB 63.668 63.668 62.679 0.989 RESID 19 (S): H 8.332 8.332 7.862 0.470 RESID 20 (E): N 123.197 123.197 121.211 1.986 RESID 20 (E): HA 4.286 4.286 4.317 -0.031 RESID 20 (E): CA 58.417 58.417 58.497 -0.080 RESID 20 (E): CB 30.430 30.430 30.186 0.244 RESID 20 (E): H 8.419 8.419 7.648 0.771 RESID 21 (G): N 109.576 109.576 107.838 1.738 RESID 21 (G): CA 45.334 45.334 46.626 -1.292 RESID 21 (G): H 8.369 8.369 7.641 0.728 RESID 22 (I): N 120.245 120.245 121.288 -1.043 RESID 22 (I): HA 4.159 4.159 3.815 0.344 RESID 22 (I): CA 61.113 61.113 63.844 -2.731 RESID 22 (I): CB 38.810 38.810 37.876 0.934 RESID 22 (I): H 7.911 7.911 8.646 -0.735 RESID 23 (A): N 128.416 128.416 122.462 5.954 RESID 23 (A): HA 4.344 4.344 4.168 0.176 RESID 23 (A): CA 52.428 52.428 54.949 -2.521 RESID 23 (A): CB 19.106 19.106 18.244 0.862 RESID 23 (A): H 8.357 8.357 7.926 0.431 RESID 24 (I): N 120.810 120.810 113.773 7.037 RESID 24 (I): HA 4.123 4.123 4.082 0.041 RESID 24 (I): CA 61.072 61.072 63.362 -2.290 RESID 24 (I): CB 38.810 38.810 37.850 0.960 RESID 24 (I): H 8.073 8.073 7.320 0.753 RESID 25 (A): N 128.412 128.412 123.272 5.140 RESID 25 (A): HA 4.344 4.344 4.078 0.266 RESID 25 (A): CA 52.428 52.428 55.200 -2.772 RESID 25 (A): CB 19.090 19.090 18.616 0.475 RESID 25 (A): H 8.320 8.320 8.076 0.244 RESID 26 (I): N 120.896 120.896 115.536 5.360 RESID 26 (I): HA 4.123 4.123 4.069 0.054 RESID 26 (I): CA 61.072 61.072 61.023 0.049 RESID 26 (I): CB 38.810 38.810 37.015 1.795 RESID 26 (I): H 8.157 8.157 7.506 0.651 RESID 27 (Q): N 125.104 125.104 122.342 2.762 RESID 27 (Q): HA 4.342 4.342 4.093 0.249 RESID 27 (Q): CA 56.112 56.112 58.235 -2.123 RESID 27 (Q): CB 29.333 29.333 28.607 0.726 RESID 27 (Q): H 8.497 8.497 7.755 0.742 RESID 28 (G): N 111.121 111.121 104.351 6.770 RESID 28 (G): CA 45.176 45.176 43.866 1.310 RESID 28 (G): H 8.495 8.495 7.431 1.064 RESID 29 (G): N 108.917 108.917 110.474 -1.557 RESID 29 (G): CA 44.477 44.477 46.660 -2.183 RESID 29 (G): H 8.135 8.135 7.736 0.399 RESID 30 (P): HA 4.427 4.427 4.374 0.053 RESID 30 (P): CA 63.425 63.425 62.857 0.568 RESID 30 (P): CB 32.031 32.031 31.349 0.682 N HA C CA CB H RESID 3 (L): 3.519 -0.340 ----- 0.666 0.844 0.237 RESID 4 (S): -4.254 -0.099 ----- -0.230 0.588 -0.752 RESID 5 (K): -0.241 -0.052 ----- -0.637 0.268 0.274 RESID 6 (T): -0.532 -0.017 ----- -0.078 0.295 0.240 RESID 7 (A): -2.056 -0.136 ----- -0.022 -0.439 -0.219 RESID 8 (K): 0.442 0.214 ----- -2.095 0.250 0.001 RESID 9 (K): 9.042 -0.060 ----- -0.137 1.775 0.504 RESID 10 (L): 9.365 -0.261 ----- 0.371 -1.104 0.593 RESID 11 (E): -0.228 0.238 ----- 1.021 0.712 0.201 RESID 12 (N): -4.764 0.004 ----- 1.079 0.550 0.266 RESID 13 (S): -1.303 0.240 ----- -1.075 1.056 -0.061 RESID 14 (A): 4.697 -0.185 ----- -0.122 -0.518 0.263 RESID 15 (K): 2.143 0.036 ----- -2.280 0.515 -0.077 RESID 16 (K): 3.212 0.098 ----- -1.833 0.941 0.040 RESID 17 (R): 5.361 0.179 ----- -2.072 0.995 0.139 RESID 18 (I): 7.164 -0.010 ----- -1.792 0.804 0.706 RESID 19 (S): 3.343 0.236 ----- -2.341 0.989 0.470 RESID 20 (E): 1.986 -0.031 ----- -0.080 0.244 0.771 RESID 21 (G): 1.738 ----- ----- -1.292 ----- 0.728 RESID 22 (I): -1.043 0.344 ----- -2.731 0.934 -0.735 RESID 23 (A): 5.954 0.176 ----- -2.521 0.862 0.431 RESID 24 (I): 7.037 0.041 ----- -2.290 0.960 0.753 RESID 25 (A): 5.140 0.266 ----- -2.772 0.475 0.244 RESID 26 (I): 5.360 0.054 ----- 0.049 1.795 0.651 RESID 27 (Q): 2.762 0.249 ----- -2.123 0.726 0.742 RESID 28 (G): 6.770 ----- ----- 1.310 ----- 1.064 RESID 29 (G): -1.557 ----- ----- -2.183 ----- 0.399 RESID 30 (P): ----- 0.053 ----- 0.568 0.682 ----- DATA CS_STAT_INFO N RMS: 4.560 ppm Count: 27 Average Difference: -2.558 +/- 3.847 ppm DATA CS_STAT_INFO HA RMS: 0.189 ppm Count: 32 Average Difference: -0.034 +/- 0.189 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.566 ppm Count: 29 Average Difference: 0.918 +/- 1.290 ppm DATA CS_STAT_INFO CB RMS: 0.852 ppm Count: 26 Average Difference: -0.576 +/- 0.641 ppm DATA CS_STAT_INFO HN RMS: 0.512 ppm Count: 27 Average Difference: -0.292 +/- 0.429 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.708 4.708 4.781 -0.073 RESID 2 (W): CA 57.773 57.773 55.760 2.013 RESID 2 (W): CB 29.428 29.428 29.622 -0.194 RESID 3 (L): N 124.271 124.271 125.109 -0.838 RESID 3 (L): HA 4.217 4.217 4.362 -0.145 RESID 3 (L): CA 55.161 55.161 56.169 -1.008 RESID 3 (L): CB 42.595 42.595 42.882 -0.287 RESID 3 (L): H 8.017 8.017 8.694 -0.677 RESID 4 (S): N 116.777 116.777 111.146 5.631 RESID 4 (S): HA 4.384 4.384 4.516 -0.132 RESID 4 (S): CA 58.722 58.722 57.652 1.070 RESID 4 (S): CB 63.644 63.644 63.458 0.186 RESID 4 (S): H 8.069 8.069 8.045 0.024 RESID 5 (K): N 123.438 123.438 124.036 -0.598 RESID 5 (K): HA 4.265 4.265 4.182 0.083 RESID 5 (K): CA 56.433 56.433 57.037 -0.604 RESID 5 (K): CB 32.944 32.944 32.560 0.384 RESID 5 (K): H 8.384 8.384 7.999 0.385 RESID 6 (T): N 114.457 114.457 118.018 -3.561 RESID 6 (T): HA 4.271 4.271 4.470 -0.199 RESID 6 (T): CA 61.932 61.932 61.497 0.435 RESID 6 (T): CB 69.714 69.714 69.419 0.295 RESID 6 (T): H 8.012 8.012 7.886 0.126 RESID 7 (A): N 126.921 126.921 123.512 3.409 RESID 7 (A): HA 4.344 4.344 4.550 -0.206 RESID 7 (A): CA 52.428 52.428 51.748 0.680 RESID 7 (A): CB 19.240 19.240 19.455 -0.215 RESID 7 (A): H 8.190 8.190 7.610 0.580 RESID 8 (K): N 121.357 121.357 120.899 0.458 RESID 8 (K): HA 4.265 4.265 3.896 0.369 RESID 8 (K): CA 56.433 56.433 58.070 -1.637 RESID 8 (K): CB 32.935 32.935 32.217 0.718 RESID 8 (K): H 8.248 8.248 8.371 -0.123 RESID 9 (K): N 123.451 123.451 113.115 10.336 RESID 9 (K): HA 4.265 4.265 4.277 -0.012 RESID 9 (K): CA 56.433 56.433 55.916 0.517 RESID 9 (K): CB 32.948 32.948 31.772 1.176 RESID 9 (K): H 8.306 8.306 7.611 0.695 RESID 10 (L): N 124.445 124.445 121.191 3.254 RESID 10 (L): HA 4.344 4.344 4.120 0.224 RESID 10 (L): CA 55.111 55.111 57.295 -2.184 RESID 10 (L): CB 42.224 42.224 41.730 0.494 RESID 10 (L): H 8.333 8.333 8.119 0.214 RESID 11 (E): N 122.625 122.625 113.479 9.146 RESID 11 (E): HA 4.286 4.286 4.212 0.074 RESID 11 (E): CA 58.417 58.417 56.600 1.817 RESID 11 (E): CB 30.397 30.397 30.846 -0.449 RESID 11 (E): H 8.443 8.443 8.329 0.114 RESID 12 (N): N 120.430 120.430 116.144 4.286 RESID 12 (N): HA 4.770 4.770 4.415 0.355 RESID 12 (N): CA 53.552 53.552 55.626 -2.074 RESID 12 (N): CB 38.839 38.839 37.505 1.334 RESID 12 (N): H 8.542 8.542 8.546 -0.004 RESID 13 (S): N 116.797 116.797 115.253 1.544 RESID 13 (S): HA 4.438 4.438 4.710 -0.272 RESID 13 (S): CA 58.447 58.447 58.373 0.074 RESID 13 (S): CB 63.701 63.701 64.705 -1.004 RESID 13 (S): H 8.333 8.333 8.348 -0.015 RESID 14 (A): N 125.821 125.821 123.720 2.101 RESID 14 (A): HA 4.297 4.297 4.232 0.065 RESID 14 (A): CA 52.728 52.728 54.620 -1.892 RESID 14 (A): CB 18.923 18.923 18.760 0.163 RESID 14 (A): H 8.258 8.258 7.707 0.551 RESID 15 (K): N 120.251 120.251 114.929 5.322 RESID 15 (K): HA 4.265 4.265 4.276 -0.011 RESID 15 (K): CA 56.433 56.433 57.625 -1.192 RESID 15 (K): CB 32.935 32.935 31.704 1.231 RESID 15 (K): H 8.123 8.123 8.216 -0.093 RESID 16 (K): N 122.812 122.812 120.379 2.433 RESID 16 (K): HA 4.265 4.265 4.166 0.099 RESID 16 (K): CA 56.433 56.433 58.008 -1.575 RESID 16 (K): CB 32.944 32.944 32.593 0.351 RESID 16 (K): H 8.215 8.215 7.596 0.619 RESID 17 (R): N 123.095 123.095 117.501 5.594 RESID 17 (R): HA 4.315 4.315 4.130 0.185 RESID 17 (R): CA 56.807 56.807 58.864 -2.057 RESID 17 (R): CB 30.788 30.788 29.836 0.952 RESID 17 (R): H 8.393 8.393 7.528 0.865 RESID 18 (I): N 122.717 122.717 115.562 7.155 RESID 18 (I): HA 4.169 4.169 4.234 -0.065 RESID 18 (I): CA 61.379 61.379 63.440 -2.061 RESID 18 (I): CB 38.810 38.810 38.148 0.662 RESID 18 (I): H 8.256 8.256 7.436 0.820 RESID 19 (S): N 119.218 119.218 116.005 3.213 RESID 19 (S): HA 4.443 4.443 4.218 0.225 RESID 19 (S): CA 58.458 58.458 61.466 -3.008 RESID 19 (S): CB 63.668 63.668 62.616 1.052 RESID 19 (S): H 8.332 8.332 7.867 0.465 RESID 20 (E): N 123.197 123.197 120.668 2.529 RESID 20 (E): HA 4.286 4.286 4.294 -0.008 RESID 20 (E): CA 58.417 58.417 58.603 -0.186 RESID 20 (E): CB 30.430 30.430 29.883 0.547 RESID 20 (E): H 8.419 8.419 7.820 0.599 RESID 21 (G): N 109.576 109.576 107.645 1.931 RESID 21 (G): CA 45.334 45.334 46.568 -1.234 RESID 21 (G): H 8.369 8.369 7.714 0.655 RESID 22 (I): N 120.245 120.245 121.390 -1.145 RESID 22 (I): HA 4.159 4.159 3.818 0.341 RESID 22 (I): CA 61.113 61.113 63.913 -2.800 RESID 22 (I): CB 38.810 38.810 37.865 0.945 RESID 22 (I): H 7.911 7.911 8.712 -0.801 RESID 23 (A): N 128.416 128.416 122.139 6.277 RESID 23 (A): HA 4.344 4.344 4.108 0.236 RESID 23 (A): CA 52.428 52.428 54.901 -2.473 RESID 23 (A): CB 19.106 19.106 18.361 0.745 RESID 23 (A): H 8.357 8.357 7.730 0.627 RESID 24 (I): N 120.810 120.810 113.578 7.232 RESID 24 (I): HA 4.123 4.123 4.043 0.080 RESID 24 (I): CA 61.072 61.072 63.177 -2.105 RESID 24 (I): CB 38.810 38.810 37.925 0.885 RESID 24 (I): H 8.073 8.073 7.311 0.762 RESID 25 (A): N 128.412 128.412 123.298 5.114 RESID 25 (A): HA 4.344 4.344 4.079 0.265 RESID 25 (A): CA 52.428 52.428 55.199 -2.771 RESID 25 (A): CB 19.090 19.090 18.603 0.487 RESID 25 (A): H 8.320 8.320 8.046 0.274 RESID 26 (I): N 120.896 120.896 115.772 5.124 RESID 26 (I): HA 4.123 4.123 4.029 0.094 RESID 26 (I): CA 61.072 61.072 61.121 -0.049 RESID 26 (I): CB 38.810 38.810 37.035 1.775 RESID 26 (I): H 8.157 8.157 7.511 0.646 RESID 27 (Q): N 125.104 125.104 122.490 2.614 RESID 27 (Q): HA 4.342 4.342 4.119 0.223 RESID 27 (Q): CA 56.112 56.112 58.512 -2.400 RESID 27 (Q): CB 29.333 29.333 28.791 0.542 RESID 27 (Q): H 8.497 8.497 7.855 0.642 RESID 28 (G): N 111.121 111.121 104.200 6.921 RESID 28 (G): CA 45.176 45.176 44.725 0.451 RESID 28 (G): H 8.495 8.495 7.801 0.694 RESID 29 (G): N 108.917 108.917 111.324 -2.407 RESID 29 (G): CA 44.477 44.477 46.648 -2.171 RESID 29 (G): H 8.135 8.135 8.013 0.122 RESID 30 (P): HA 4.427 4.427 4.383 0.044 RESID 30 (P): CA 63.425 63.425 63.571 -0.146 RESID 30 (P): CB 32.031 32.031 31.909 0.122 N HA C CA CB H RESID 3 (L): -0.838 -0.145 ----- -1.008 -0.287 -0.677 RESID 4 (S): 5.631 -0.132 ----- 1.070 0.186 0.024 RESID 5 (K): -0.598 0.083 ----- -0.604 0.384 0.385 RESID 6 (T): -3.561 -0.199 ----- 0.435 0.295 0.126 RESID 7 (A): 3.409 -0.206 ----- 0.680 -0.215 0.580 RESID 8 (K): 0.458 0.369 ----- -1.637 0.718 -0.123 RESID 9 (K): 10.336 -0.012 ----- 0.517 1.176 0.695 RESID 10 (L): 3.254 0.224 ----- -2.184 0.494 0.214 RESID 11 (E): 9.146 0.074 ----- 1.817 -0.449 0.114 RESID 12 (N): 4.286 0.355 ----- -2.074 1.334 -0.004 RESID 13 (S): 1.544 -0.272 ----- 0.074 -1.004 -0.015 RESID 14 (A): 2.101 0.065 ----- -1.892 0.163 0.551 RESID 15 (K): 5.322 -0.011 ----- -1.192 1.231 -0.093 RESID 16 (K): 2.433 0.099 ----- -1.575 0.351 0.619 RESID 17 (R): 5.594 0.185 ----- -2.057 0.952 0.865 RESID 18 (I): 7.155 -0.065 ----- -2.061 0.662 0.820 RESID 19 (S): 3.213 0.225 ----- -3.008 1.052 0.465 RESID 20 (E): 2.529 -0.008 ----- -0.186 0.547 0.599 RESID 21 (G): 1.931 ----- ----- -1.234 ----- 0.655 RESID 22 (I): -1.145 0.341 ----- -2.800 0.945 -0.801 RESID 23 (A): 6.277 0.236 ----- -2.473 0.745 0.627 RESID 24 (I): 7.232 0.080 ----- -2.105 0.885 0.762 RESID 25 (A): 5.114 0.265 ----- -2.771 0.487 0.274 RESID 26 (I): 5.124 0.094 ----- -0.049 1.775 0.646 RESID 27 (Q): 2.614 0.223 ----- -2.400 0.542 0.642 RESID 28 (G): 6.921 ----- ----- 0.451 ----- 0.694 RESID 29 (G): -2.407 ----- ----- -2.171 ----- 0.122 RESID 30 (P): ----- 0.044 ----- -0.146 0.122 ----- DATA CS_STAT_INFO N RMS: 4.818 ppm Count: 27 Average Difference: -3.447 +/- 3.429 ppm DATA CS_STAT_INFO HA RMS: 0.202 ppm Count: 32 Average Difference: -0.067 +/- 0.194 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.721 ppm Count: 29 Average Difference: 0.985 +/- 1.436 ppm DATA CS_STAT_INFO CB RMS: 0.782 ppm Count: 26 Average Difference: -0.496 +/- 0.617 ppm DATA CS_STAT_INFO HN RMS: 0.532 ppm Count: 27 Average Difference: -0.325 +/- 0.430 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.708 4.708 5.071 -0.363 RESID 2 (W): CA 57.773 57.773 56.732 1.041 RESID 2 (W): CB 29.428 29.428 31.062 -1.634 RESID 3 (L): N 124.271 124.271 120.916 3.355 RESID 3 (L): HA 4.217 4.217 4.702 -0.485 RESID 3 (L): CA 55.161 55.161 54.860 0.301 RESID 3 (L): CB 42.595 42.595 42.345 0.250 RESID 3 (L): H 8.017 8.017 8.184 -0.167 RESID 4 (S): N 116.777 116.777 117.714 -0.937 RESID 4 (S): HA 4.384 4.384 4.483 -0.099 RESID 4 (S): CA 58.722 58.722 58.979 -0.257 RESID 4 (S): CB 63.644 63.644 63.206 0.438 RESID 4 (S): H 8.069 8.069 8.231 -0.162 RESID 5 (K): N 123.438 123.438 122.740 0.698 RESID 5 (K): HA 4.265 4.265 4.263 0.002 RESID 5 (K): CA 56.433 56.433 56.964 -0.531 RESID 5 (K): CB 32.944 32.944 33.119 -0.175 RESID 5 (K): H 8.384 8.384 8.294 0.090 RESID 6 (T): N 114.457 114.457 113.390 1.067 RESID 6 (T): HA 4.271 4.271 4.498 -0.227 RESID 6 (T): CA 61.932 61.932 60.429 1.503 RESID 6 (T): CB 69.714 69.714 70.541 -0.827 RESID 6 (T): H 8.012 8.012 7.992 0.020 RESID 7 (A): N 126.921 126.921 123.502 3.419 RESID 7 (A): HA 4.344 4.344 4.041 0.303 RESID 7 (A): CA 52.428 52.428 53.373 -0.945 RESID 7 (A): CB 19.240 19.240 17.950 1.290 RESID 7 (A): H 8.190 8.190 8.507 -0.317 RESID 8 (K): N 121.357 121.357 118.661 2.696 RESID 8 (K): HA 4.265 4.265 4.069 0.196 RESID 8 (K): CA 56.433 56.433 58.066 -1.633 RESID 8 (K): CB 32.935 32.935 32.584 0.351 RESID 8 (K): H 8.248 8.248 8.189 0.059 RESID 9 (K): N 123.451 123.451 116.749 6.702 RESID 9 (K): HA 4.265 4.265 4.399 -0.134 RESID 9 (K): CA 56.433 56.433 56.617 -0.184 RESID 9 (K): CB 32.948 32.948 32.366 0.582 RESID 9 (K): H 8.306 8.306 7.837 0.469 RESID 10 (L): N 124.445 124.445 119.626 4.819 RESID 10 (L): HA 4.344 4.344 4.691 -0.347 RESID 10 (L): CA 55.111 55.111 55.137 -0.026 RESID 10 (L): CB 42.224 42.224 42.097 0.126 RESID 10 (L): H 8.333 8.333 7.856 0.477 RESID 11 (E): N 122.625 122.625 121.904 0.721 RESID 11 (E): HA 4.286 4.286 4.172 0.114 RESID 11 (E): CA 58.417 58.417 57.387 1.030 RESID 11 (E): CB 30.397 30.397 29.509 0.888 RESID 11 (E): H 8.443 8.443 8.282 0.161 RESID 12 (N): N 120.430 120.430 122.874 -2.444 RESID 12 (N): HA 4.770 4.770 4.801 -0.031 RESID 12 (N): CA 53.552 53.552 53.916 -0.364 RESID 12 (N): CB 38.839 38.839 39.328 -0.489 RESID 12 (N): H 8.542 8.542 8.559 -0.017 RESID 13 (S): N 116.797 116.797 111.478 5.319 RESID 13 (S): HA 4.438 4.438 4.497 -0.059 RESID 13 (S): CA 58.447 58.447 58.963 -0.516 RESID 13 (S): CB 63.701 63.701 63.163 0.538 RESID 13 (S): H 8.333 8.333 7.917 0.416 RESID 14 (A): N 125.821 125.821 123.017 2.804 RESID 14 (A): HA 4.297 4.297 4.623 -0.326 RESID 14 (A): CA 52.728 52.728 52.675 0.053 RESID 14 (A): CB 18.923 18.923 19.116 -0.193 RESID 14 (A): H 8.258 8.258 8.067 0.191 RESID 15 (K): N 120.251 120.251 117.839 2.412 RESID 15 (K): HA 4.265 4.265 4.370 -0.105 RESID 15 (K): CA 56.433 56.433 58.156 -1.723 RESID 15 (K): CB 32.935 32.935 32.311 0.624 RESID 15 (K): H 8.123 8.123 8.105 0.018 RESID 16 (K): N 122.812 122.812 120.276 2.536 RESID 16 (K): HA 4.265 4.265 4.186 0.079 RESID 16 (K): CA 56.433 56.433 58.157 -1.724 RESID 16 (K): CB 32.944 32.944 32.181 0.763 RESID 16 (K): H 8.215 8.215 8.229 -0.014 RESID 17 (R): N 123.095 123.095 117.057 6.038 RESID 17 (R): HA 4.315 4.315 4.150 0.165 RESID 17 (R): CA 56.807 56.807 58.750 -1.943 RESID 17 (R): CB 30.788 30.788 29.956 0.832 RESID 17 (R): H 8.393 8.393 8.307 0.086 RESID 18 (I): N 122.717 122.717 115.476 7.241 RESID 18 (I): HA 4.169 4.169 4.161 0.008 RESID 18 (I): CA 61.379 61.379 63.152 -1.773 RESID 18 (I): CB 38.810 38.810 37.992 0.818 RESID 18 (I): H 8.256 8.256 7.590 0.666 RESID 19 (S): N 119.218 119.218 115.802 3.416 RESID 19 (S): HA 4.443 4.443 4.199 0.244 RESID 19 (S): CA 58.458 58.458 60.787 -2.329 RESID 19 (S): CB 63.668 63.668 62.647 1.021 RESID 19 (S): H 8.332 8.332 7.877 0.455 RESID 20 (E): N 123.197 123.197 121.373 1.824 RESID 20 (E): HA 4.286 4.286 4.307 -0.021 RESID 20 (E): CA 58.417 58.417 58.206 0.211 RESID 20 (E): CB 30.430 30.430 30.120 0.310 RESID 20 (E): H 8.419 8.419 7.632 0.787 RESID 21 (G): N 109.576 109.576 107.804 1.772 RESID 21 (G): CA 45.334 45.334 46.611 -1.277 RESID 21 (G): H 8.369 8.369 7.623 0.746 RESID 22 (I): N 120.245 120.245 121.304 -1.059 RESID 22 (I): HA 4.159 4.159 3.813 0.346 RESID 22 (I): CA 61.113 61.113 63.860 -2.747 RESID 22 (I): CB 38.810 38.810 37.874 0.936 RESID 22 (I): H 7.911 7.911 8.649 -0.738 RESID 23 (A): N 128.416 128.416 122.456 5.960 RESID 23 (A): HA 4.344 4.344 4.166 0.178 RESID 23 (A): CA 52.428 52.428 54.954 -2.526 RESID 23 (A): CB 19.106 19.106 18.233 0.873 RESID 23 (A): H 8.357 8.357 7.917 0.440 RESID 24 (I): N 120.810 120.810 113.758 7.052 RESID 24 (I): HA 4.123 4.123 4.082 0.041 RESID 24 (I): CA 61.072 61.072 63.370 -2.298 RESID 24 (I): CB 38.810 38.810 37.855 0.955 RESID 24 (I): H 8.073 8.073 7.321 0.752 RESID 25 (A): N 128.412 128.412 123.452 4.960 RESID 25 (A): HA 4.344 4.344 4.101 0.243 RESID 25 (A): CA 52.428 52.428 55.166 -2.738 RESID 25 (A): CB 19.090 19.090 18.555 0.535 RESID 25 (A): H 8.320 8.320 8.053 0.267 RESID 26 (I): N 120.896 120.896 116.015 4.881 RESID 26 (I): HA 4.123 4.123 4.076 0.047 RESID 26 (I): CA 61.072 61.072 61.220 -0.148 RESID 26 (I): CB 38.810 38.810 37.086 1.724 RESID 26 (I): H 8.157 8.157 7.498 0.659 RESID 27 (Q): N 125.104 125.104 121.941 3.163 RESID 27 (Q): HA 4.342 4.342 4.079 0.263 RESID 27 (Q): CA 56.112 56.112 58.257 -2.145 RESID 27 (Q): CB 29.333 29.333 28.675 0.657 RESID 27 (Q): H 8.497 8.497 7.923 0.574 RESID 28 (G): N 111.121 111.121 104.891 6.230 RESID 28 (G): CA 45.176 45.176 44.711 0.465 RESID 28 (G): H 8.495 8.495 7.904 0.591 RESID 29 (G): N 108.917 108.917 109.479 -0.562 RESID 29 (G): CA 44.477 44.477 44.210 0.267 RESID 29 (G): H 8.135 8.135 7.777 0.358 RESID 30 (P): HA 4.427 4.427 4.422 0.005 RESID 30 (P): CA 63.425 63.425 63.538 -0.114 RESID 30 (P): CB 32.031 32.031 32.289 -0.259 N HA C CA CB H RESID 3 (L): 3.355 -0.485 ----- 0.301 0.250 -0.167 RESID 4 (S): -0.937 -0.099 ----- -0.257 0.438 -0.162 RESID 5 (K): 0.698 0.002 ----- -0.531 -0.175 0.090 RESID 6 (T): 1.067 -0.227 ----- 1.503 -0.827 0.020 RESID 7 (A): 3.419 0.303 ----- -0.945 1.290 -0.317 RESID 8 (K): 2.696 0.196 ----- -1.633 0.351 0.059 RESID 9 (K): 6.702 -0.134 ----- -0.184 0.582 0.469 RESID 10 (L): 4.819 -0.347 ----- -0.026 0.126 0.477 RESID 11 (E): 0.721 0.114 ----- 1.030 0.888 0.161 RESID 12 (N): -2.444 -0.031 ----- -0.364 -0.489 -0.017 RESID 13 (S): 5.319 -0.059 ----- -0.516 0.538 0.416 RESID 14 (A): 2.804 -0.326 ----- 0.053 -0.193 0.191 RESID 15 (K): 2.412 -0.105 ----- -1.723 0.624 0.018 RESID 16 (K): 2.536 0.079 ----- -1.724 0.763 -0.014 RESID 17 (R): 6.038 0.165 ----- -1.943 0.832 0.086 RESID 18 (I): 7.241 0.008 ----- -1.773 0.818 0.666 RESID 19 (S): 3.416 0.244 ----- -2.329 1.021 0.455 RESID 20 (E): 1.824 -0.021 ----- 0.211 0.310 0.787 RESID 21 (G): 1.772 ----- ----- -1.277 ----- 0.746 RESID 22 (I): -1.059 0.346 ----- -2.747 0.936 -0.738 RESID 23 (A): 5.960 0.178 ----- -2.526 0.873 0.440 RESID 24 (I): 7.052 0.041 ----- -2.298 0.955 0.752 RESID 25 (A): 4.960 0.243 ----- -2.738 0.535 0.267 RESID 26 (I): 4.881 0.047 ----- -0.148 1.724 0.659 RESID 27 (Q): 3.163 0.263 ----- -2.145 0.657 0.574 RESID 28 (G): 6.230 ----- ----- 0.465 ----- 0.591 RESID 29 (G): -0.562 ----- ----- 0.267 ----- 0.358 RESID 30 (P): ----- 0.005 ----- -0.114 -0.259 ----- DATA CS_STAT_INFO N RMS: 4.068 ppm Count: 27 Average Difference: -3.114 +/- 2.666 ppm DATA CS_STAT_INFO HA RMS: 0.204 ppm Count: 32 Average Difference: 0.012 +/- 0.207 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.443 ppm Count: 29 Average Difference: 0.796 +/- 1.226 ppm DATA CS_STAT_INFO CB RMS: 0.807 ppm Count: 26 Average Difference: -0.421 +/- 0.702 ppm DATA CS_STAT_INFO HN RMS: 0.443 ppm Count: 27 Average Difference: -0.254 +/- 0.370 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.708 4.708 5.030 -0.322 RESID 2 (W): CA 57.773 57.773 57.224 0.549 RESID 2 (W): CB 29.428 29.428 29.740 -0.312 RESID 3 (L): N 124.271 124.271 124.434 -0.163 RESID 3 (L): HA 4.217 4.217 4.651 -0.434 RESID 3 (L): CA 55.161 55.161 54.653 0.508 RESID 3 (L): CB 42.595 42.595 44.840 -2.245 RESID 3 (L): H 8.017 8.017 8.323 -0.306 RESID 4 (S): N 116.777 116.777 118.820 -2.043 RESID 4 (S): HA 4.384 4.384 4.350 0.034 RESID 4 (S): CA 58.722 58.722 60.224 -1.502 RESID 4 (S): CB 63.644 63.644 63.627 0.017 RESID 4 (S): H 8.069 8.069 8.677 -0.608 RESID 5 (K): N 123.438 123.438 117.416 6.022 RESID 5 (K): HA 4.265 4.265 4.461 -0.196 RESID 5 (K): CA 56.433 56.433 55.960 0.473 RESID 5 (K): CB 32.944 32.944 34.184 -1.240 RESID 5 (K): H 8.384 8.384 7.731 0.653 RESID 6 (T): N 114.457 114.457 111.333 3.124 RESID 6 (T): HA 4.271 4.271 4.505 -0.234 RESID 6 (T): CA 61.932 61.932 62.615 -0.683 RESID 6 (T): CB 69.714 69.714 69.937 -0.223 RESID 6 (T): H 8.012 8.012 8.095 -0.083 RESID 7 (A): N 126.921 126.921 123.221 3.700 RESID 7 (A): HA 4.344 4.344 3.955 0.389 RESID 7 (A): CA 52.428 52.428 53.411 -0.983 RESID 7 (A): CB 19.240 19.240 18.099 1.141 RESID 7 (A): H 8.190 8.190 8.586 -0.396 RESID 8 (K): N 121.357 121.357 117.337 4.020 RESID 8 (K): HA 4.265 4.265 4.058 0.207 RESID 8 (K): CA 56.433 56.433 57.834 -1.401 RESID 8 (K): CB 32.935 32.935 32.434 0.500 RESID 8 (K): H 8.248 8.248 8.153 0.095 RESID 9 (K): N 123.451 123.451 116.948 6.503 RESID 9 (K): HA 4.265 4.265 4.306 -0.041 RESID 9 (K): CA 56.433 56.433 56.897 -0.464 RESID 9 (K): CB 32.948 32.948 31.809 1.139 RESID 9 (K): H 8.306 8.306 7.767 0.539 RESID 10 (L): N 124.445 124.445 116.609 7.836 RESID 10 (L): HA 4.344 4.344 4.739 -0.395 RESID 10 (L): CA 55.111 55.111 54.774 0.337 RESID 10 (L): CB 42.224 42.224 42.113 0.111 RESID 10 (L): H 8.333 8.333 7.648 0.685 RESID 11 (E): N 122.625 122.625 122.058 0.567 RESID 11 (E): HA 4.286 4.286 4.167 0.119 RESID 11 (E): CA 58.417 58.417 57.837 0.580 RESID 11 (E): CB 30.397 30.397 29.450 0.947 RESID 11 (E): H 8.443 8.443 8.497 -0.054 RESID 12 (N): N 120.430 120.430 122.171 -1.741 RESID 12 (N): HA 4.770 4.770 4.827 -0.057 RESID 12 (N): CA 53.552 53.552 54.086 -0.534 RESID 12 (N): CB 38.839 38.839 40.252 -1.413 RESID 12 (N): H 8.542 8.542 8.367 0.175 RESID 13 (S): N 116.797 116.797 114.506 2.291 RESID 13 (S): HA 4.438 4.438 4.682 -0.244 RESID 13 (S): CA 58.447 58.447 57.573 0.874 RESID 13 (S): CB 63.701 63.701 63.044 0.657 RESID 13 (S): H 8.333 8.333 8.437 -0.104 RESID 14 (A): N 125.821 125.821 125.358 0.463 RESID 14 (A): HA 4.297 4.297 4.222 0.075 RESID 14 (A): CA 52.728 52.728 54.563 -1.835 RESID 14 (A): CB 18.923 18.923 18.595 0.328 RESID 14 (A): H 8.258 8.258 8.555 -0.297 RESID 15 (K): N 120.251 120.251 116.231 4.020 RESID 15 (K): HA 4.265 4.265 4.164 0.101 RESID 15 (K): CA 56.433 56.433 58.132 -1.699 RESID 15 (K): CB 32.935 32.935 31.429 1.506 RESID 15 (K): H 8.123 8.123 8.197 -0.074 RESID 16 (K): N 122.812 122.812 120.938 1.874 RESID 16 (K): HA 4.265 4.265 4.236 0.029 RESID 16 (K): CA 56.433 56.433 58.390 -1.957 RESID 16 (K): CB 32.944 32.944 32.787 0.157 RESID 16 (K): H 8.215 8.215 7.792 0.423 RESID 17 (R): N 123.095 123.095 117.802 5.293 RESID 17 (R): HA 4.315 4.315 4.178 0.137 RESID 17 (R): CA 56.807 56.807 59.109 -2.302 RESID 17 (R): CB 30.788 30.788 29.657 1.131 RESID 17 (R): H 8.393 8.393 7.640 0.753 RESID 18 (I): N 122.717 122.717 115.731 6.986 RESID 18 (I): HA 4.169 4.169 4.335 -0.166 RESID 18 (I): CA 61.379 61.379 63.439 -2.060 RESID 18 (I): CB 38.810 38.810 38.532 0.278 RESID 18 (I): H 8.256 8.256 7.431 0.826 RESID 19 (S): N 119.218 119.218 116.927 2.291 RESID 19 (S): HA 4.443 4.443 4.172 0.271 RESID 19 (S): CA 58.458 58.458 61.306 -2.848 RESID 19 (S): CB 63.668 63.668 62.248 1.421 RESID 19 (S): H 8.332 8.332 7.895 0.437 RESID 20 (E): N 123.197 123.197 121.633 1.564 RESID 20 (E): HA 4.286 4.286 4.320 -0.034 RESID 20 (E): CA 58.417 58.417 58.511 -0.094 RESID 20 (E): CB 30.430 30.430 29.806 0.624 RESID 20 (E): H 8.419 8.419 7.691 0.728 RESID 21 (G): N 109.576 109.576 107.729 1.847 RESID 21 (G): CA 45.334 45.334 46.571 -1.237 RESID 21 (G): H 8.369 8.369 7.750 0.619 RESID 22 (I): N 120.245 120.245 121.473 -1.228 RESID 22 (I): HA 4.159 4.159 3.815 0.344 RESID 22 (I): CA 61.113 61.113 63.985 -2.872 RESID 22 (I): CB 38.810 38.810 37.856 0.954 RESID 22 (I): H 7.911 7.911 8.678 -0.767 RESID 23 (A): N 128.416 128.416 122.801 5.615 RESID 23 (A): HA 4.344 4.344 4.129 0.215 RESID 23 (A): CA 52.428 52.428 55.266 -2.838 RESID 23 (A): CB 19.106 19.106 18.125 0.982 RESID 23 (A): H 8.357 8.357 7.914 0.443 RESID 24 (I): N 120.810 120.810 113.572 7.238 RESID 24 (I): HA 4.123 4.123 4.162 -0.039 RESID 24 (I): CA 61.072 61.072 63.164 -2.092 RESID 24 (I): CB 38.810 38.810 37.729 1.081 RESID 24 (I): H 8.073 8.073 7.239 0.834 RESID 25 (A): N 128.412 128.412 123.401 5.011 RESID 25 (A): HA 4.344 4.344 4.052 0.292 RESID 25 (A): CA 52.428 52.428 55.090 -2.662 RESID 25 (A): CB 19.090 19.090 18.538 0.552 RESID 25 (A): H 8.320 8.320 8.052 0.268 RESID 26 (I): N 120.896 120.896 116.375 4.521 RESID 26 (I): HA 4.123 4.123 3.930 0.193 RESID 26 (I): CA 61.072 61.072 63.258 -2.186 RESID 26 (I): CB 38.810 38.810 38.355 0.456 RESID 26 (I): H 8.157 8.157 7.510 0.647 RESID 27 (Q): N 125.104 125.104 121.732 3.372 RESID 27 (Q): HA 4.342 4.342 4.041 0.301 RESID 27 (Q): CA 56.112 56.112 58.632 -2.520 RESID 27 (Q): CB 29.333 29.333 28.878 0.455 RESID 27 (Q): H 8.497 8.497 7.824 0.673 RESID 28 (G): N 111.121 111.121 102.163 8.958 RESID 28 (G): CA 45.176 45.176 44.182 0.994 RESID 28 (G): H 8.495 8.495 7.469 1.026 RESID 29 (G): N 108.917 108.917 110.676 -1.759 RESID 29 (G): CA 44.477 44.477 46.517 -2.040 RESID 29 (G): H 8.135 8.135 7.585 0.550 RESID 30 (P): HA 4.427 4.427 4.363 0.064 RESID 30 (P): CA 63.425 63.425 63.199 0.226 RESID 30 (P): CB 32.031 32.031 31.837 0.194 N HA C CA CB H RESID 3 (L): -0.163 -0.434 ----- 0.508 -2.245 -0.306 RESID 4 (S): -2.043 0.034 ----- -1.502 0.017 -0.608 RESID 5 (K): 6.022 -0.196 ----- 0.473 -1.240 0.653 RESID 6 (T): 3.124 -0.234 ----- -0.683 -0.223 -0.083 RESID 7 (A): 3.700 0.389 ----- -0.983 1.141 -0.396 RESID 8 (K): 4.020 0.207 ----- -1.401 0.500 0.095 RESID 9 (K): 6.503 -0.041 ----- -0.464 1.139 0.539 RESID 10 (L): 7.836 -0.395 ----- 0.337 0.111 0.685 RESID 11 (E): 0.567 0.119 ----- 0.580 0.947 -0.054 RESID 12 (N): -1.741 -0.057 ----- -0.534 -1.413 0.175 RESID 13 (S): 2.291 -0.244 ----- 0.874 0.657 -0.104 RESID 14 (A): 0.463 0.075 ----- -1.835 0.328 -0.297 RESID 15 (K): 4.020 0.101 ----- -1.699 1.506 -0.074 RESID 16 (K): 1.874 0.029 ----- -1.957 0.157 0.423 RESID 17 (R): 5.293 0.137 ----- -2.302 1.131 0.753 RESID 18 (I): 6.986 -0.166 ----- -2.060 0.278 0.826 RESID 19 (S): 2.291 0.271 ----- -2.848 1.421 0.437 RESID 20 (E): 1.564 -0.034 ----- -0.094 0.624 0.728 RESID 21 (G): 1.847 ----- ----- -1.237 ----- 0.619 RESID 22 (I): -1.228 0.344 ----- -2.872 0.954 -0.767 RESID 23 (A): 5.615 0.215 ----- -2.838 0.982 0.443 RESID 24 (I): 7.238 -0.039 ----- -2.092 1.081 0.834 RESID 25 (A): 5.011 0.292 ----- -2.662 0.552 0.268 RESID 26 (I): 4.521 0.193 ----- -2.186 0.456 0.647 RESID 27 (Q): 3.372 0.301 ----- -2.520 0.455 0.673 RESID 28 (G): 8.958 ----- ----- 0.994 ----- 1.026 RESID 29 (G): -1.759 ----- ----- -2.040 ----- 0.550 RESID 30 (P): ----- 0.064 ----- 0.226 0.194 ----- DATA CS_STAT_INFO N RMS: 4.413 ppm Count: 27 Average Difference: -3.192 +/- 3.106 ppm DATA CS_STAT_INFO HA RMS: 0.222 ppm Count: 32 Average Difference: -0.014 +/- 0.225 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.677 ppm Count: 29 Average Difference: 1.113 +/- 1.276 ppm DATA CS_STAT_INFO CB RMS: 0.938 ppm Count: 26 Average Difference: -0.354 +/- 0.886 ppm DATA CS_STAT_INFO HN RMS: 0.554 ppm Count: 27 Average Difference: -0.285 +/- 0.484 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.708 4.708 4.365 0.343 RESID 2 (W): CA 57.773 57.773 58.001 -0.228 RESID 2 (W): CB 29.428 29.428 29.046 0.382 RESID 3 (L): N 124.271 124.271 118.676 5.595 RESID 3 (L): HA 4.217 4.217 3.749 0.468 RESID 3 (L): CA 55.161 55.161 57.071 -1.910 RESID 3 (L): CB 42.595 42.595 40.931 1.664 RESID 3 (L): H 8.017 8.017 7.937 0.080 RESID 4 (S): N 116.777 116.777 112.384 4.393 RESID 4 (S): HA 4.384 4.384 4.160 0.224 RESID 4 (S): CA 58.722 58.722 59.267 -0.545 RESID 4 (S): CB 63.644 63.644 62.189 1.455 RESID 4 (S): H 8.069 8.069 8.394 -0.325 RESID 5 (K): N 123.438 123.438 118.961 4.477 RESID 5 (K): HA 4.265 4.265 4.147 0.118 RESID 5 (K): CA 56.433 56.433 57.432 -0.999 RESID 5 (K): CB 32.944 32.944 32.261 0.683 RESID 5 (K): H 8.384 8.384 8.048 0.336 RESID 6 (T): N 114.457 114.457 117.534 -3.077 RESID 6 (T): HA 4.271 4.271 4.307 -0.036 RESID 6 (T): CA 61.932 61.932 62.073 -0.141 RESID 6 (T): CB 69.714 69.714 69.116 0.598 RESID 6 (T): H 8.012 8.012 8.362 -0.350 RESID 7 (A): N 126.921 126.921 124.044 2.877 RESID 7 (A): HA 4.344 4.344 4.107 0.237 RESID 7 (A): CA 52.428 52.428 53.158 -0.730 RESID 7 (A): CB 19.240 19.240 17.532 1.708 RESID 7 (A): H 8.190 8.190 8.351 -0.161 RESID 8 (K): N 121.357 121.357 117.224 4.133 RESID 8 (K): HA 4.265 4.265 4.078 0.187 RESID 8 (K): CA 56.433 56.433 57.812 -1.379 RESID 8 (K): CB 32.935 32.935 32.697 0.238 RESID 8 (K): H 8.248 8.248 8.390 -0.142 RESID 9 (K): N 123.451 123.451 115.686 7.765 RESID 9 (K): HA 4.265 4.265 4.368 -0.103 RESID 9 (K): CA 56.433 56.433 56.571 -0.138 RESID 9 (K): CB 32.948 32.948 32.157 0.791 RESID 9 (K): H 8.306 8.306 7.836 0.470 RESID 10 (L): N 124.445 124.445 115.614 8.831 RESID 10 (L): HA 4.344 4.344 4.687 -0.343 RESID 10 (L): CA 55.111 55.111 55.371 -0.260 RESID 10 (L): CB 42.224 42.224 42.531 -0.307 RESID 10 (L): H 8.333 8.333 7.858 0.475 RESID 11 (E): N 122.625 122.625 118.040 4.585 RESID 11 (E): HA 4.286 4.286 4.016 0.270 RESID 11 (E): CA 58.417 58.417 57.716 0.701 RESID 11 (E): CB 30.397 30.397 29.717 0.680 RESID 11 (E): H 8.443 8.443 8.251 0.192 RESID 12 (N): N 120.430 120.430 117.532 2.898 RESID 12 (N): HA 4.770 4.770 4.745 0.025 RESID 12 (N): CA 53.552 53.552 54.355 -0.803 RESID 12 (N): CB 38.839 38.839 39.325 -0.485 RESID 12 (N): H 8.542 8.542 8.512 0.030 RESID 13 (S): N 116.797 116.797 112.933 3.864 RESID 13 (S): HA 4.438 4.438 4.495 -0.057 RESID 13 (S): CA 58.447 58.447 58.794 -0.346 RESID 13 (S): CB 63.701 63.701 62.681 1.020 RESID 13 (S): H 8.333 8.333 8.182 0.151 RESID 14 (A): N 125.821 125.821 124.173 1.648 RESID 14 (A): HA 4.297 4.297 4.242 0.055 RESID 14 (A): CA 52.728 52.728 54.817 -2.089 RESID 14 (A): CB 18.923 18.923 19.055 -0.132 RESID 14 (A): H 8.258 8.258 7.968 0.290 RESID 15 (K): N 120.251 120.251 118.517 1.734 RESID 15 (K): HA 4.265 4.265 4.134 0.131 RESID 15 (K): CA 56.433 56.433 58.499 -2.066 RESID 15 (K): CB 32.935 32.935 31.919 1.016 RESID 15 (K): H 8.123 8.123 8.491 -0.368 RESID 16 (K): N 122.812 122.812 118.676 4.136 RESID 16 (K): HA 4.265 4.265 4.249 0.016 RESID 16 (K): CA 56.433 56.433 57.865 -1.432 RESID 16 (K): CB 32.944 32.944 32.188 0.756 RESID 16 (K): H 8.215 8.215 8.080 0.135 RESID 17 (R): N 123.095 123.095 117.557 5.538 RESID 17 (R): HA 4.315 4.315 4.171 0.144 RESID 17 (R): CA 56.807 56.807 58.788 -1.981 RESID 17 (R): CB 30.788 30.788 30.124 0.664 RESID 17 (R): H 8.393 8.393 7.576 0.817 RESID 18 (I): N 122.717 122.717 116.211 6.506 RESID 18 (I): HA 4.169 4.169 4.250 -0.081 RESID 18 (I): CA 61.379 61.379 63.511 -2.132 RESID 18 (I): CB 38.810 38.810 38.012 0.798 RESID 18 (I): H 8.256 8.256 7.445 0.811 RESID 19 (S): N 119.218 119.218 116.261 2.957 RESID 19 (S): HA 4.443 4.443 4.207 0.236 RESID 19 (S): CA 58.458 58.458 61.134 -2.676 RESID 19 (S): CB 63.668 63.668 62.584 1.084 RESID 19 (S): H 8.332 8.332 7.877 0.455 RESID 20 (E): N 123.197 123.197 120.988 2.209 RESID 20 (E): HA 4.286 4.286 4.307 -0.021 RESID 20 (E): CA 58.417 58.417 58.573 -0.156 RESID 20 (E): CB 30.430 30.430 29.988 0.442 RESID 20 (E): H 8.419 8.419 7.803 0.616 RESID 21 (G): N 109.576 109.576 107.808 1.768 RESID 21 (G): CA 45.334 45.334 46.606 -1.272 RESID 21 (G): H 8.369 8.369 7.658 0.711 RESID 22 (I): N 120.245 120.245 121.320 -1.075 RESID 22 (I): HA 4.159 4.159 3.812 0.347 RESID 22 (I): CA 61.113 61.113 63.871 -2.759 RESID 22 (I): CB 38.810 38.810 37.872 0.938 RESID 22 (I): H 7.911 7.911 8.645 -0.734 RESID 23 (A): N 128.416 128.416 122.452 5.964 RESID 23 (A): HA 4.344 4.344 4.165 0.179 RESID 23 (A): CA 52.428 52.428 54.956 -2.528 RESID 23 (A): CB 19.106 19.106 18.228 0.878 RESID 23 (A): H 8.357 8.357 7.911 0.446 RESID 24 (I): N 120.810 120.810 113.769 7.041 RESID 24 (I): HA 4.123 4.123 4.082 0.041 RESID 24 (I): CA 61.072 61.072 63.363 -2.291 RESID 24 (I): CB 38.810 38.810 37.864 0.946 RESID 24 (I): H 8.073 8.073 7.321 0.752 RESID 25 (A): N 128.412 128.412 123.523 4.889 RESID 25 (A): HA 4.344 4.344 4.092 0.252 RESID 25 (A): CA 52.428 52.428 55.241 -2.813 RESID 25 (A): CB 19.090 19.090 18.576 0.514 RESID 25 (A): H 8.320 8.320 8.084 0.236 RESID 26 (I): N 120.896 120.896 115.914 4.982 RESID 26 (I): HA 4.123 4.123 4.095 0.028 RESID 26 (I): CA 61.072 61.072 61.152 -0.080 RESID 26 (I): CB 38.810 38.810 36.926 1.883 RESID 26 (I): H 8.157 8.157 7.555 0.602 RESID 27 (Q): N 125.104 125.104 122.809 2.295 RESID 27 (Q): HA 4.342 4.342 4.145 0.197 RESID 27 (Q): CA 56.112 56.112 58.072 -1.960 RESID 27 (Q): CB 29.333 29.333 28.751 0.582 RESID 27 (Q): H 8.497 8.497 7.850 0.647 RESID 28 (G): N 111.121 111.121 104.165 6.956 RESID 28 (G): CA 45.176 45.176 44.934 0.242 RESID 28 (G): H 8.495 8.495 7.825 0.670 RESID 29 (G): N 108.917 108.917 109.348 -0.431 RESID 29 (G): CA 44.477 44.477 43.405 1.072 RESID 29 (G): H 8.135 8.135 7.467 0.668 RESID 30 (P): HA 4.427 4.427 4.354 0.073 RESID 30 (P): CA 63.425 63.425 63.127 0.298 RESID 30 (P): CB 32.031 32.031 31.663 0.368 N HA C CA CB H RESID 3 (L): 5.595 0.468 ----- -1.910 1.664 0.080 RESID 4 (S): 4.393 0.224 ----- -0.545 1.455 -0.325 RESID 5 (K): 4.477 0.118 ----- -0.999 0.683 0.336 RESID 6 (T): -3.077 -0.036 ----- -0.141 0.598 -0.350 RESID 7 (A): 2.877 0.237 ----- -0.730 1.708 -0.161 RESID 8 (K): 4.133 0.187 ----- -1.379 0.238 -0.142 RESID 9 (K): 7.765 -0.103 ----- -0.138 0.791 0.470 RESID 10 (L): 8.831 -0.343 ----- -0.260 -0.307 0.475 RESID 11 (E): 4.585 0.270 ----- 0.701 0.680 0.192 RESID 12 (N): 2.898 0.025 ----- -0.803 -0.485 0.030 RESID 13 (S): 3.864 -0.057 ----- -0.346 1.020 0.151 RESID 14 (A): 1.648 0.055 ----- -2.089 -0.132 0.290 RESID 15 (K): 1.734 0.131 ----- -2.066 1.016 -0.368 RESID 16 (K): 4.136 0.016 ----- -1.432 0.756 0.135 RESID 17 (R): 5.538 0.144 ----- -1.981 0.664 0.817 RESID 18 (I): 6.506 -0.081 ----- -2.132 0.798 0.811 RESID 19 (S): 2.957 0.236 ----- -2.676 1.084 0.455 RESID 20 (E): 2.209 -0.021 ----- -0.156 0.442 0.616 RESID 21 (G): 1.768 ----- ----- -1.272 ----- 0.711 RESID 22 (I): -1.075 0.347 ----- -2.759 0.938 -0.734 RESID 23 (A): 5.964 0.179 ----- -2.528 0.878 0.446 RESID 24 (I): 7.041 0.041 ----- -2.291 0.946 0.752 RESID 25 (A): 4.889 0.252 ----- -2.813 0.514 0.236 RESID 26 (I): 4.982 0.028 ----- -0.080 1.883 0.602 RESID 27 (Q): 2.295 0.197 ----- -1.960 0.582 0.647 RESID 28 (G): 6.956 ----- ----- 0.242 ----- 0.670 RESID 29 (G): -0.431 ----- ----- 1.072 ----- 0.668 RESID 30 (P): ----- 0.073 ----- 0.298 0.368 ----- DATA CS_STAT_INFO N RMS: 4.673 ppm Count: 27 Average Difference: -3.832 +/- 2.725 ppm DATA CS_STAT_INFO HA RMS: 0.209 ppm Count: 32 Average Difference: -0.061 +/- 0.204 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.543 ppm Count: 29 Average Difference: 1.083 +/- 1.119 ppm DATA CS_STAT_INFO CB RMS: 0.924 ppm Count: 26 Average Difference: -0.737 +/- 0.568 ppm DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 27 Average Difference: -0.278 +/- 0.416 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.708 4.708 4.280 0.428 RESID 2 (W): CA 57.773 57.773 57.553 0.220 RESID 2 (W): CB 29.428 29.428 29.312 0.115 RESID 3 (L): N 124.271 124.271 120.431 3.840 RESID 3 (L): HA 4.217 4.217 3.566 0.651 RESID 3 (L): CA 55.161 55.161 55.765 -0.604 RESID 3 (L): CB 42.595 42.595 41.277 1.318 RESID 3 (L): H 8.017 8.017 7.366 0.651 RESID 4 (S): N 116.777 116.777 114.954 1.823 RESID 4 (S): HA 4.384 4.384 4.479 -0.095 RESID 4 (S): CA 58.722 58.722 58.633 0.089 RESID 4 (S): CB 63.644 63.644 63.688 -0.044 RESID 4 (S): H 8.069 8.069 8.441 -0.372 RESID 5 (K): N 123.438 123.438 119.239 4.199 RESID 5 (K): HA 4.265 4.265 4.561 -0.296 RESID 5 (K): CA 56.433 56.433 55.787 0.646 RESID 5 (K): CB 32.944 32.944 33.332 -0.388 RESID 5 (K): H 8.384 8.384 7.533 0.851 RESID 6 (T): N 114.457 114.457 112.059 2.398 RESID 6 (T): HA 4.271 4.271 4.323 -0.052 RESID 6 (T): CA 61.932 61.932 62.629 -0.697 RESID 6 (T): CB 69.714 69.714 69.493 0.221 RESID 6 (T): H 8.012 8.012 8.120 -0.108 RESID 7 (A): N 126.921 126.921 123.642 3.279 RESID 7 (A): HA 4.344 4.344 4.683 -0.339 RESID 7 (A): CA 52.428 52.428 51.703 0.725 RESID 7 (A): CB 19.240 19.240 19.258 -0.018 RESID 7 (A): H 8.190 8.190 7.782 0.408 RESID 8 (K): N 121.357 121.357 120.301 1.056 RESID 8 (K): HA 4.265 4.265 4.102 0.163 RESID 8 (K): CA 56.433 56.433 58.304 -1.871 RESID 8 (K): CB 32.935 32.935 32.190 0.745 RESID 8 (K): H 8.248 8.248 7.944 0.304 RESID 9 (K): N 123.451 123.451 113.752 9.699 RESID 9 (K): HA 4.265 4.265 4.313 -0.048 RESID 9 (K): CA 56.433 56.433 56.328 0.104 RESID 9 (K): CB 32.948 32.948 32.455 0.493 RESID 9 (K): H 8.306 8.306 7.824 0.482 RESID 10 (L): N 124.445 124.445 112.952 11.493 RESID 10 (L): HA 4.344 4.344 4.783 -0.439 RESID 10 (L): CA 55.111 55.111 54.883 0.228 RESID 10 (L): CB 42.224 42.224 42.335 -0.111 RESID 10 (L): H 8.333 8.333 7.892 0.441 RESID 11 (E): N 122.625 122.625 119.618 3.007 RESID 11 (E): HA 4.286 4.286 4.285 0.001 RESID 11 (E): CA 58.417 58.417 56.210 2.207 RESID 11 (E): CB 30.397 30.397 31.437 -1.040 RESID 11 (E): H 8.443 8.443 7.696 0.747 RESID 12 (N): N 120.430 120.430 116.755 3.675 RESID 12 (N): HA 4.770 4.770 4.389 0.381 RESID 12 (N): CA 53.552 53.552 55.805 -2.253 RESID 12 (N): CB 38.839 38.839 37.307 1.532 RESID 12 (N): H 8.542 8.542 8.752 -0.210 RESID 13 (S): N 116.797 116.797 116.072 0.725 RESID 13 (S): HA 4.438 4.438 4.674 -0.236 RESID 13 (S): CA 58.447 58.447 59.081 -0.634 RESID 13 (S): CB 63.701 63.701 63.814 -0.113 RESID 13 (S): H 8.333 8.333 8.331 0.002 RESID 14 (A): N 125.821 125.821 123.748 2.073 RESID 14 (A): HA 4.297 4.297 4.361 -0.064 RESID 14 (A): CA 52.728 52.728 54.026 -1.298 RESID 14 (A): CB 18.923 18.923 18.731 0.192 RESID 14 (A): H 8.258 8.258 7.755 0.503 RESID 15 (K): N 120.251 120.251 118.145 2.106 RESID 15 (K): HA 4.265 4.265 4.190 0.075 RESID 15 (K): CA 56.433 56.433 58.849 -2.417 RESID 15 (K): CB 32.935 32.935 32.163 0.772 RESID 15 (K): H 8.123 8.123 8.244 -0.121 RESID 16 (K): N 122.812 122.812 119.272 3.540 RESID 16 (K): HA 4.265 4.265 4.087 0.178 RESID 16 (K): CA 56.433 56.433 59.269 -2.836 RESID 16 (K): CB 32.944 32.944 32.618 0.326 RESID 16 (K): H 8.215 8.215 7.547 0.668 RESID 17 (R): N 123.095 123.095 117.665 5.430 RESID 17 (R): HA 4.315 4.315 4.144 0.171 RESID 17 (R): CA 56.807 56.807 58.789 -1.982 RESID 17 (R): CB 30.788 30.788 30.112 0.676 RESID 17 (R): H 8.393 8.393 7.593 0.800 RESID 18 (I): N 122.717 122.717 115.665 7.052 RESID 18 (I): HA 4.169 4.169 4.180 -0.011 RESID 18 (I): CA 61.379 61.379 63.261 -1.882 RESID 18 (I): CB 38.810 38.810 38.093 0.717 RESID 18 (I): H 8.256 8.256 7.426 0.830 RESID 19 (S): N 119.218 119.218 116.196 3.022 RESID 19 (S): HA 4.443 4.443 4.197 0.246 RESID 19 (S): CA 58.458 58.458 61.105 -2.647 RESID 19 (S): CB 63.668 63.668 62.744 0.924 RESID 19 (S): H 8.332 8.332 7.964 0.368 RESID 20 (E): N 123.197 123.197 121.226 1.971 RESID 20 (E): HA 4.286 4.286 4.349 -0.063 RESID 20 (E): CA 58.417 58.417 58.211 0.206 RESID 20 (E): CB 30.430 30.430 30.235 0.195 RESID 20 (E): H 8.419 8.419 7.590 0.829 RESID 21 (G): N 109.576 109.576 107.777 1.799 RESID 21 (G): CA 45.334 45.334 46.562 -1.228 RESID 21 (G): H 8.369 8.369 7.675 0.694 RESID 22 (I): N 120.245 120.245 121.170 -0.925 RESID 22 (I): HA 4.159 4.159 3.837 0.322 RESID 22 (I): CA 61.113 61.113 63.644 -2.531 RESID 22 (I): CB 38.810 38.810 37.890 0.920 RESID 22 (I): H 7.911 7.911 8.682 -0.771 RESID 23 (A): N 128.416 128.416 122.845 5.571 RESID 23 (A): HA 4.344 4.344 4.166 0.178 RESID 23 (A): CA 52.428 52.428 55.009 -2.581 RESID 23 (A): CB 19.106 19.106 18.320 0.786 RESID 23 (A): H 8.357 8.357 7.876 0.481 RESID 24 (I): N 120.810 120.810 115.136 5.674 RESID 24 (I): HA 4.123 4.123 4.013 0.110 RESID 24 (I): CA 61.072 61.072 63.352 -2.280 RESID 24 (I): CB 38.810 38.810 37.651 1.159 RESID 24 (I): H 8.073 8.073 7.313 0.760 RESID 25 (A): N 128.412 128.412 123.674 4.738 RESID 25 (A): HA 4.344 4.344 4.093 0.251 RESID 25 (A): CA 52.428 52.428 55.139 -2.711 RESID 25 (A): CB 19.090 19.090 18.436 0.654 RESID 25 (A): H 8.320 8.320 8.027 0.293 RESID 26 (I): N 120.896 120.896 115.889 5.007 RESID 26 (I): HA 4.123 4.123 4.112 0.011 RESID 26 (I): CA 61.072 61.072 60.982 0.090 RESID 26 (I): CB 38.810 38.810 37.231 1.579 RESID 26 (I): H 8.157 8.157 7.514 0.643 RESID 27 (Q): N 125.104 125.104 120.985 4.119 RESID 27 (Q): HA 4.342 4.342 4.137 0.205 RESID 27 (Q): CA 56.112 56.112 58.390 -2.278 RESID 27 (Q): CB 29.333 29.333 28.805 0.528 RESID 27 (Q): H 8.497 8.497 7.669 0.828 RESID 28 (G): N 111.121 111.121 104.976 6.145 RESID 28 (G): CA 45.176 45.176 45.019 0.157 RESID 28 (G): H 8.495 8.495 8.115 0.380 RESID 29 (G): N 108.917 108.917 108.947 -0.030 RESID 29 (G): CA 44.477 44.477 45.069 -0.592 RESID 29 (G): H 8.135 8.135 7.605 0.530 RESID 30 (P): HA 4.427 4.427 4.374 0.053 RESID 30 (P): CA 63.425 63.425 63.610 -0.185 RESID 30 (P): CB 32.031 32.031 31.510 0.521 N HA C CA CB H RESID 3 (L): 3.840 0.651 ----- -0.604 1.318 0.651 RESID 4 (S): 1.823 -0.095 ----- 0.089 -0.044 -0.372 RESID 5 (K): 4.199 -0.296 ----- 0.646 -0.388 0.851 RESID 6 (T): 2.398 -0.052 ----- -0.697 0.221 -0.108 RESID 7 (A): 3.279 -0.339 ----- 0.725 -0.018 0.408 RESID 8 (K): 1.056 0.163 ----- -1.871 0.745 0.304 RESID 9 (K): 9.699 -0.048 ----- 0.104 0.493 0.482 RESID 10 (L): 11.493 -0.439 ----- 0.228 -0.111 0.441 RESID 11 (E): 3.007 0.001 ----- 2.207 -1.040 0.747 RESID 12 (N): 3.675 0.381 ----- -2.253 1.532 -0.210 RESID 13 (S): 0.725 -0.236 ----- -0.634 -0.113 0.002 RESID 14 (A): 2.073 -0.064 ----- -1.298 0.192 0.503 RESID 15 (K): 2.106 0.075 ----- -2.417 0.772 -0.121 RESID 16 (K): 3.540 0.178 ----- -2.836 0.326 0.668 RESID 17 (R): 5.430 0.171 ----- -1.982 0.676 0.800 RESID 18 (I): 7.052 -0.011 ----- -1.882 0.717 0.830 RESID 19 (S): 3.022 0.246 ----- -2.647 0.924 0.368 RESID 20 (E): 1.971 -0.063 ----- 0.206 0.195 0.829 RESID 21 (G): 1.799 ----- ----- -1.228 ----- 0.694 RESID 22 (I): -0.925 0.322 ----- -2.531 0.920 -0.771 RESID 23 (A): 5.571 0.178 ----- -2.581 0.786 0.481 RESID 24 (I): 5.674 0.110 ----- -2.280 1.159 0.760 RESID 25 (A): 4.738 0.251 ----- -2.711 0.654 0.293 RESID 26 (I): 5.007 0.011 ----- 0.090 1.579 0.643 RESID 27 (Q): 4.119 0.205 ----- -2.278 0.528 0.828 RESID 28 (G): 6.145 ----- ----- 0.157 ----- 0.380 RESID 29 (G): -0.030 ----- ----- -0.592 ----- 0.530 RESID 30 (P): ----- 0.053 ----- -0.185 0.521 ----- DATA CS_STAT_INFO N RMS: 4.657 ppm Count: 27 Average Difference: -3.796 +/- 2.750 ppm DATA CS_STAT_INFO HA RMS: 0.244 ppm Count: 32 Average Difference: -0.087 +/- 0.231 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.646 ppm Count: 29 Average Difference: 0.994 +/- 1.335 ppm DATA CS_STAT_INFO CB RMS: 0.762 ppm Count: 26 Average Difference: -0.487 +/- 0.597 ppm DATA CS_STAT_INFO HN RMS: 0.576 ppm Count: 27 Average Difference: -0.404 +/- 0.418 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.708 4.708 4.881 -0.173 RESID 2 (W): CA 57.773 57.773 57.421 0.352 RESID 2 (W): CB 29.428 29.428 30.265 -0.837 RESID 3 (L): N 124.271 124.271 122.204 2.067 RESID 3 (L): HA 4.217 4.217 4.530 -0.313 RESID 3 (L): CA 55.161 55.161 54.813 0.348 RESID 3 (L): CB 42.595 42.595 43.350 -0.755 RESID 3 (L): H 8.017 8.017 7.899 0.118 RESID 4 (S): N 116.777 116.777 115.350 1.427 RESID 4 (S): HA 4.384 4.384 4.538 -0.154 RESID 4 (S): CA 58.722 58.722 58.142 0.579 RESID 4 (S): CB 63.644 63.644 64.105 -0.461 RESID 4 (S): H 8.069 8.069 8.799 -0.730 RESID 5 (K): N 123.438 123.438 121.095 2.343 RESID 5 (K): HA 4.265 4.265 4.516 -0.251 RESID 5 (K): CA 56.433 56.433 56.366 0.067 RESID 5 (K): CB 32.944 32.944 32.929 0.015 RESID 5 (K): H 8.384 8.384 7.976 0.408 RESID 6 (T): N 114.457 114.457 115.560 -1.103 RESID 6 (T): HA 4.271 4.271 4.443 -0.172 RESID 6 (T): CA 61.932 61.932 61.588 0.344 RESID 6 (T): CB 69.714 69.714 68.625 1.089 RESID 6 (T): H 8.012 8.012 7.744 0.268 RESID 7 (A): N 126.921 126.921 123.410 3.511 RESID 7 (A): HA 4.344 4.344 4.448 -0.104 RESID 7 (A): CA 52.428 52.428 51.811 0.617 RESID 7 (A): CB 19.240 19.240 19.240 -0.000 RESID 7 (A): H 8.190 8.190 7.881 0.309 RESID 8 (K): N 121.357 121.357 120.046 1.311 RESID 8 (K): HA 4.265 4.265 4.045 0.220 RESID 8 (K): CA 56.433 56.433 58.390 -1.957 RESID 8 (K): CB 32.935 32.935 32.319 0.616 RESID 8 (K): H 8.248 8.248 8.682 -0.434 RESID 9 (K): N 123.451 123.451 114.771 8.680 RESID 9 (K): HA 4.265 4.265 4.442 -0.177 RESID 9 (K): CA 56.433 56.433 56.378 0.055 RESID 9 (K): CB 32.948 32.948 31.133 1.815 RESID 9 (K): H 8.306 8.306 7.647 0.659 RESID 10 (L): N 124.445 124.445 120.792 3.653 RESID 10 (L): HA 4.344 4.344 4.488 -0.144 RESID 10 (L): CA 55.111 55.111 55.961 -0.850 RESID 10 (L): CB 42.224 42.224 43.738 -1.514 RESID 10 (L): H 8.333 8.333 7.524 0.809 RESID 11 (E): N 122.625 122.625 117.451 5.174 RESID 11 (E): HA 4.286 4.286 4.096 0.190 RESID 11 (E): CA 58.417 58.417 57.562 0.855 RESID 11 (E): CB 30.397 30.397 29.727 0.670 RESID 11 (E): H 8.443 8.443 8.344 0.099 RESID 12 (N): N 120.430 120.430 118.153 2.277 RESID 12 (N): HA 4.770 4.770 4.733 0.037 RESID 12 (N): CA 53.552 53.552 54.124 -0.572 RESID 12 (N): CB 38.839 38.839 39.306 -0.467 RESID 12 (N): H 8.542 8.542 8.610 -0.068 RESID 13 (S): N 116.797 116.797 112.567 4.230 RESID 13 (S): HA 4.438 4.438 4.465 -0.027 RESID 13 (S): CA 58.447 58.447 58.564 -0.117 RESID 13 (S): CB 63.701 63.701 63.760 -0.059 RESID 13 (S): H 8.333 8.333 8.036 0.297 RESID 14 (A): N 125.821 125.821 125.046 0.775 RESID 14 (A): HA 4.297 4.297 4.228 0.069 RESID 14 (A): CA 52.728 52.728 54.123 -1.395 RESID 14 (A): CB 18.923 18.923 18.312 0.611 RESID 14 (A): H 8.258 8.258 8.473 -0.215 RESID 15 (K): N 120.251 120.251 116.764 3.487 RESID 15 (K): HA 4.265 4.265 4.220 0.045 RESID 15 (K): CA 56.433 56.433 58.518 -2.085 RESID 15 (K): CB 32.935 32.935 32.180 0.755 RESID 15 (K): H 8.123 8.123 8.240 -0.117 RESID 16 (K): N 122.812 122.812 119.680 3.132 RESID 16 (K): HA 4.265 4.265 4.127 0.138 RESID 16 (K): CA 56.433 56.433 58.351 -1.918 RESID 16 (K): CB 32.944 32.944 32.447 0.497 RESID 16 (K): H 8.215 8.215 7.706 0.509 RESID 17 (R): N 123.095 123.095 116.726 6.369 RESID 17 (R): HA 4.315 4.315 4.161 0.154 RESID 17 (R): CA 56.807 56.807 58.939 -2.132 RESID 17 (R): CB 30.788 30.788 30.011 0.777 RESID 17 (R): H 8.393 8.393 7.496 0.897 RESID 18 (I): N 122.717 122.717 115.470 7.247 RESID 18 (I): HA 4.169 4.169 4.193 -0.024 RESID 18 (I): CA 61.379 61.379 63.237 -1.858 RESID 18 (I): CB 38.810 38.810 38.034 0.776 RESID 18 (I): H 8.256 8.256 7.425 0.831 RESID 19 (S): N 119.218 119.218 115.905 3.313 RESID 19 (S): HA 4.443 4.443 4.202 0.241 RESID 19 (S): CA 58.458 58.458 61.472 -3.014 RESID 19 (S): CB 63.668 63.668 62.665 1.003 RESID 19 (S): H 8.332 8.332 7.916 0.416 RESID 20 (E): N 123.197 123.197 120.988 2.209 RESID 20 (E): HA 4.286 4.286 4.272 0.014 RESID 20 (E): CA 58.417 58.417 58.872 -0.455 RESID 20 (E): CB 30.430 30.430 29.882 0.548 RESID 20 (E): H 8.419 8.419 7.605 0.814 RESID 21 (G): N 109.576 109.576 107.537 2.039 RESID 21 (G): CA 45.334 45.334 46.565 -1.231 RESID 21 (G): H 8.369 8.369 7.804 0.565 RESID 22 (I): N 120.245 120.245 121.439 -1.194 RESID 22 (I): HA 4.159 4.159 3.825 0.334 RESID 22 (I): CA 61.113 61.113 63.937 -2.824 RESID 22 (I): CB 38.810 38.810 37.865 0.945 RESID 22 (I): H 7.911 7.911 8.598 -0.687 RESID 23 (A): N 128.416 128.416 122.185 6.231 RESID 23 (A): HA 4.344 4.344 4.108 0.236 RESID 23 (A): CA 52.428 52.428 54.921 -2.493 RESID 23 (A): CB 19.106 19.106 18.348 0.758 RESID 23 (A): H 8.357 8.357 7.680 0.677 RESID 24 (I): N 120.810 120.810 113.734 7.076 RESID 24 (I): HA 4.123 4.123 4.080 0.043 RESID 24 (I): CA 61.072 61.072 63.375 -2.303 RESID 24 (I): CB 38.810 38.810 37.857 0.953 RESID 24 (I): H 8.073 8.073 7.325 0.748 RESID 25 (A): N 128.412 128.412 123.504 4.908 RESID 25 (A): HA 4.344 4.344 4.079 0.265 RESID 25 (A): CA 52.428 52.428 55.113 -2.685 RESID 25 (A): CB 19.090 19.090 18.590 0.500 RESID 25 (A): H 8.320 8.320 8.011 0.309 RESID 26 (I): N 120.896 120.896 115.618 5.278 RESID 26 (I): HA 4.123 4.123 4.149 -0.026 RESID 26 (I): CA 61.072 61.072 61.243 -0.171 RESID 26 (I): CB 38.810 38.810 37.507 1.303 RESID 26 (I): H 8.157 8.157 7.455 0.702 RESID 27 (Q): N 125.104 125.104 122.002 3.102 RESID 27 (Q): HA 4.342 4.342 4.073 0.269 RESID 27 (Q): CA 56.112 56.112 58.645 -2.533 RESID 27 (Q): CB 29.333 29.333 28.831 0.502 RESID 27 (Q): H 8.497 8.497 7.728 0.769 RESID 28 (G): N 111.121 111.121 104.153 6.968 RESID 28 (G): CA 45.176 45.176 44.725 0.451 RESID 28 (G): H 8.495 8.495 7.563 0.932 RESID 29 (G): N 108.917 108.917 111.243 -2.326 RESID 29 (G): CA 44.477 44.477 46.363 -1.886 RESID 29 (G): H 8.135 8.135 7.911 0.224 RESID 30 (P): HA 4.427 4.427 4.318 0.109 RESID 30 (P): CA 63.425 63.425 62.773 0.652 RESID 30 (P): CB 32.031 32.031 31.867 0.164 N HA C CA CB H RESID 3 (L): 2.067 -0.313 ----- 0.348 -0.755 0.118 RESID 4 (S): 1.427 -0.154 ----- 0.579 -0.461 -0.730 RESID 5 (K): 2.343 -0.251 ----- 0.067 0.015 0.408 RESID 6 (T): -1.103 -0.172 ----- 0.344 1.089 0.268 RESID 7 (A): 3.511 -0.104 ----- 0.617 -0.000 0.309 RESID 8 (K): 1.311 0.220 ----- -1.957 0.616 -0.434 RESID 9 (K): 8.680 -0.177 ----- 0.055 1.815 0.659 RESID 10 (L): 3.653 -0.144 ----- -0.850 -1.514 0.809 RESID 11 (E): 5.174 0.190 ----- 0.855 0.670 0.099 RESID 12 (N): 2.277 0.037 ----- -0.572 -0.467 -0.068 RESID 13 (S): 4.230 -0.027 ----- -0.117 -0.059 0.297 RESID 14 (A): 0.775 0.069 ----- -1.395 0.611 -0.215 RESID 15 (K): 3.487 0.045 ----- -2.085 0.755 -0.117 RESID 16 (K): 3.132 0.138 ----- -1.918 0.497 0.509 RESID 17 (R): 6.369 0.154 ----- -2.132 0.777 0.897 RESID 18 (I): 7.247 -0.024 ----- -1.858 0.776 0.831 RESID 19 (S): 3.313 0.241 ----- -3.014 1.003 0.416 RESID 20 (E): 2.209 0.014 ----- -0.455 0.548 0.814 RESID 21 (G): 2.039 ----- ----- -1.231 ----- 0.565 RESID 22 (I): -1.194 0.334 ----- -2.824 0.945 -0.687 RESID 23 (A): 6.231 0.236 ----- -2.493 0.758 0.677 RESID 24 (I): 7.076 0.043 ----- -2.303 0.953 0.748 RESID 25 (A): 4.908 0.265 ----- -2.685 0.500 0.309 RESID 26 (I): 5.278 -0.026 ----- -0.171 1.303 0.702 RESID 27 (Q): 3.102 0.269 ----- -2.533 0.502 0.769 RESID 28 (G): 6.968 ----- ----- 0.451 ----- 0.932 RESID 29 (G): -2.326 ----- ----- -1.886 ----- 0.224 RESID 30 (P): ----- 0.109 ----- 0.652 0.164 ----- DATA CS_STAT_INFO N RMS: 4.334 ppm Count: 27 Average Difference: -3.414 +/- 2.720 ppm DATA CS_STAT_INFO HA RMS: 0.193 ppm Count: 32 Average Difference: -0.027 +/- 0.194 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.585 ppm Count: 29 Average Difference: 0.971 +/- 1.274 ppm DATA CS_STAT_INFO CB RMS: 0.823 ppm Count: 26 Average Difference: -0.392 +/- 0.738 ppm DATA CS_STAT_INFO HN RMS: 0.571 ppm Count: 27 Average Difference: -0.337 +/- 0.470 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.708 4.708 5.120 -0.412 RESID 2 (W): CA 57.773 57.773 55.723 2.050 RESID 2 (W): CB 29.428 29.428 29.599 -0.171 RESID 3 (L): N 124.271 124.271 122.711 1.560 RESID 3 (L): HA 4.217 4.217 4.600 -0.383 RESID 3 (L): CA 55.161 55.161 53.444 1.717 RESID 3 (L): CB 42.595 42.595 44.559 -1.964 RESID 3 (L): H 8.017 8.017 8.698 -0.681 RESID 4 (S): N 116.777 116.777 113.340 3.437 RESID 4 (S): HA 4.384 4.384 4.347 0.037 RESID 4 (S): CA 58.722 58.722 57.301 1.421 RESID 4 (S): CB 63.644 63.644 64.045 -0.401 RESID 4 (S): H 8.069 8.069 7.998 0.071 RESID 5 (K): N 123.438 123.438 124.674 -1.236 RESID 5 (K): HA 4.265 4.265 4.383 -0.118 RESID 5 (K): CA 56.433 56.433 57.393 -0.960 RESID 5 (K): CB 32.944 32.944 32.502 0.442 RESID 5 (K): H 8.384 8.384 8.592 -0.208 RESID 6 (T): N 114.457 114.457 112.262 2.195 RESID 6 (T): HA 4.271 4.271 3.888 0.383 RESID 6 (T): CA 61.932 61.932 64.454 -2.522 RESID 6 (T): CB 69.714 69.714 67.915 1.799 RESID 6 (T): H 8.012 8.012 8.082 -0.070 RESID 7 (A): N 126.921 126.921 122.016 4.905 RESID 7 (A): HA 4.344 4.344 3.837 0.507 RESID 7 (A): CA 52.428 52.428 53.309 -0.881 RESID 7 (A): CB 19.240 19.240 18.184 1.056 RESID 7 (A): H 8.190 8.190 8.271 -0.081 RESID 8 (K): N 121.357 121.357 117.293 4.064 RESID 8 (K): HA 4.265 4.265 4.006 0.259 RESID 8 (K): CA 56.433 56.433 58.272 -1.839 RESID 8 (K): CB 32.935 32.935 32.633 0.302 RESID 8 (K): H 8.248 8.248 8.375 -0.127 RESID 9 (K): N 123.451 123.451 115.542 7.909 RESID 9 (K): HA 4.265 4.265 4.391 -0.126 RESID 9 (K): CA 56.433 56.433 56.729 -0.296 RESID 9 (K): CB 32.948 32.948 31.851 1.097 RESID 9 (K): H 8.306 8.306 8.100 0.206 RESID 10 (L): N 124.445 124.445 118.327 6.118 RESID 10 (L): HA 4.344 4.344 4.816 -0.472 RESID 10 (L): CA 55.111 55.111 55.008 0.103 RESID 10 (L): CB 42.224 42.224 43.018 -0.794 RESID 10 (L): H 8.333 8.333 7.829 0.504 RESID 11 (E): N 122.625 122.625 119.729 2.896 RESID 11 (E): HA 4.286 4.286 4.378 -0.092 RESID 11 (E): CA 58.417 58.417 56.093 2.324 RESID 11 (E): CB 30.397 30.397 32.384 -1.987 RESID 11 (E): H 8.443 8.443 8.207 0.236 RESID 12 (N): N 120.430 120.430 118.900 1.530 RESID 12 (N): HA 4.770 4.770 4.641 0.129 RESID 12 (N): CA 53.552 53.552 55.050 -1.498 RESID 12 (N): CB 38.839 38.839 38.967 -0.128 RESID 12 (N): H 8.542 8.542 8.647 -0.105 RESID 13 (S): N 116.797 116.797 110.786 6.011 RESID 13 (S): HA 4.438 4.438 4.503 -0.065 RESID 13 (S): CA 58.447 58.447 58.382 0.065 RESID 13 (S): CB 63.701 63.701 63.441 0.259 RESID 13 (S): H 8.333 8.333 8.150 0.183 RESID 14 (A): N 125.821 125.821 123.193 2.628 RESID 14 (A): HA 4.297 4.297 4.560 -0.263 RESID 14 (A): CA 52.728 52.728 52.958 -0.230 RESID 14 (A): CB 18.923 18.923 19.017 -0.094 RESID 14 (A): H 8.258 8.258 8.236 0.022 RESID 15 (K): N 120.251 120.251 117.232 3.019 RESID 15 (K): HA 4.265 4.265 4.230 0.035 RESID 15 (K): CA 56.433 56.433 58.275 -1.842 RESID 15 (K): CB 32.935 32.935 32.148 0.787 RESID 15 (K): H 8.123 8.123 8.254 -0.131 RESID 16 (K): N 122.812 122.812 120.478 2.334 RESID 16 (K): HA 4.265 4.265 4.196 0.069 RESID 16 (K): CA 56.433 56.433 58.137 -1.704 RESID 16 (K): CB 32.944 32.944 32.056 0.888 RESID 16 (K): H 8.215 8.215 8.276 -0.061 RESID 17 (R): N 123.095 123.095 117.235 5.860 RESID 17 (R): HA 4.315 4.315 4.147 0.168 RESID 17 (R): CA 56.807 56.807 58.788 -1.981 RESID 17 (R): CB 30.788 30.788 29.856 0.932 RESID 17 (R): H 8.393 8.393 8.250 0.143 RESID 18 (I): N 122.717 122.717 115.811 6.906 RESID 18 (I): HA 4.169 4.169 4.168 0.001 RESID 18 (I): CA 61.379 61.379 63.470 -2.091 RESID 18 (I): CB 38.810 38.810 37.721 1.089 RESID 18 (I): H 8.256 8.256 7.490 0.766 RESID 19 (S): N 119.218 119.218 115.822 3.396 RESID 19 (S): HA 4.443 4.443 4.180 0.263 RESID 19 (S): CA 58.458 58.458 61.803 -3.345 RESID 19 (S): CB 63.668 63.668 62.648 1.020 RESID 19 (S): H 8.332 8.332 7.966 0.366 RESID 20 (E): N 123.197 123.197 120.869 2.328 RESID 20 (E): HA 4.286 4.286 4.225 0.061 RESID 20 (E): CA 58.417 58.417 59.297 -0.881 RESID 20 (E): CB 30.430 30.430 29.696 0.734 RESID 20 (E): H 8.419 8.419 7.695 0.724 RESID 21 (G): N 109.576 109.576 107.879 1.697 RESID 21 (G): CA 45.334 45.334 46.554 -1.220 RESID 21 (G): H 8.369 8.369 7.584 0.785 RESID 22 (I): N 120.245 120.245 121.347 -1.102 RESID 22 (I): HA 4.159 4.159 4.015 0.144 RESID 22 (I): CA 61.113 61.113 62.157 -1.044 RESID 22 (I): CB 38.810 38.810 36.828 1.982 RESID 22 (I): H 7.911 7.911 8.740 -0.829 RESID 23 (A): N 128.416 128.416 123.024 5.392 RESID 23 (A): HA 4.344 4.344 4.122 0.222 RESID 23 (A): CA 52.428 52.428 55.105 -2.677 RESID 23 (A): CB 19.106 19.106 18.554 0.552 RESID 23 (A): H 8.357 8.357 7.618 0.739 RESID 24 (I): N 120.810 120.810 114.920 5.890 RESID 24 (I): HA 4.123 4.123 4.093 0.030 RESID 24 (I): CA 61.072 61.072 63.163 -2.091 RESID 24 (I): CB 38.810 38.810 37.679 1.131 RESID 24 (I): H 8.073 8.073 7.335 0.738 RESID 25 (A): N 128.412 128.412 123.565 4.847 RESID 25 (A): HA 4.344 4.344 4.118 0.226 RESID 25 (A): CA 52.428 52.428 55.050 -2.622 RESID 25 (A): CB 19.090 19.090 18.594 0.496 RESID 25 (A): H 8.320 8.320 7.998 0.322 RESID 26 (I): N 120.896 120.896 116.073 4.823 RESID 26 (I): HA 4.123 4.123 4.116 0.007 RESID 26 (I): CA 61.072 61.072 61.540 -0.468 RESID 26 (I): CB 38.810 38.810 37.562 1.248 RESID 26 (I): H 8.157 8.157 7.564 0.593 RESID 27 (Q): N 125.104 125.104 122.251 2.853 RESID 27 (Q): HA 4.342 4.342 4.113 0.229 RESID 27 (Q): CA 56.112 56.112 58.465 -2.353 RESID 27 (Q): CB 29.333 29.333 28.792 0.541 RESID 27 (Q): H 8.497 8.497 7.842 0.655 RESID 28 (G): N 111.121 111.121 104.427 6.694 RESID 28 (G): CA 45.176 45.176 44.776 0.400 RESID 28 (G): H 8.495 8.495 7.847 0.648 RESID 29 (G): N 108.917 108.917 110.995 -2.078 RESID 29 (G): CA 44.477 44.477 46.117 -1.640 RESID 29 (G): H 8.135 8.135 8.037 0.098 RESID 30 (P): HA 4.427 4.427 4.364 0.063 RESID 30 (P): CA 63.425 63.425 62.927 0.498 RESID 30 (P): CB 32.031 32.031 31.840 0.191 N HA C CA CB H RESID 3 (L): 1.560 -0.383 ----- 1.717 -1.964 -0.681 RESID 4 (S): 3.437 0.037 ----- 1.421 -0.401 0.071 RESID 5 (K): -1.236 -0.118 ----- -0.960 0.442 -0.208 RESID 6 (T): 2.195 0.383 ----- -2.522 1.799 -0.070 RESID 7 (A): 4.905 0.507 ----- -0.881 1.056 -0.081 RESID 8 (K): 4.064 0.259 ----- -1.839 0.302 -0.127 RESID 9 (K): 7.909 -0.126 ----- -0.296 1.097 0.206 RESID 10 (L): 6.118 -0.472 ----- 0.103 -0.794 0.504 RESID 11 (E): 2.896 -0.092 ----- 2.324 -1.987 0.236 RESID 12 (N): 1.530 0.129 ----- -1.498 -0.128 -0.105 RESID 13 (S): 6.011 -0.065 ----- 0.065 0.259 0.183 RESID 14 (A): 2.628 -0.263 ----- -0.230 -0.094 0.022 RESID 15 (K): 3.019 0.035 ----- -1.842 0.787 -0.131 RESID 16 (K): 2.334 0.069 ----- -1.704 0.888 -0.061 RESID 17 (R): 5.860 0.168 ----- -1.981 0.932 0.143 RESID 18 (I): 6.906 0.001 ----- -2.091 1.089 0.766 RESID 19 (S): 3.396 0.263 ----- -3.345 1.020 0.366 RESID 20 (E): 2.328 0.061 ----- -0.881 0.734 0.724 RESID 21 (G): 1.697 ----- ----- -1.220 ----- 0.785 RESID 22 (I): -1.102 0.144 ----- -1.044 1.982 -0.829 RESID 23 (A): 5.392 0.222 ----- -2.677 0.552 0.739 RESID 24 (I): 5.890 0.030 ----- -2.091 1.131 0.738 RESID 25 (A): 4.847 0.226 ----- -2.622 0.496 0.322 RESID 26 (I): 4.823 0.007 ----- -0.468 1.248 0.593 RESID 27 (Q): 2.853 0.229 ----- -2.353 0.541 0.655 RESID 28 (G): 6.694 ----- ----- 0.400 ----- 0.648 RESID 29 (G): -2.078 ----- ----- -1.640 ----- 0.098 RESID 30 (P): ----- 0.063 ----- 0.498 0.191 ----- DATA CS_STAT_INFO N RMS: 4.305 ppm Count: 27 Average Difference: -3.514 +/- 2.534 ppm DATA CS_STAT_INFO HA RMS: 0.226 ppm Count: 32 Average Difference: -0.030 +/- 0.228 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.710 ppm Count: 29 Average Difference: 0.883 +/- 1.490 ppm DATA CS_STAT_INFO CB RMS: 1.024 ppm Count: 26 Average Difference: -0.423 +/- 0.950 ppm DATA CS_STAT_INFO HN RMS: 0.469 ppm Count: 27 Average Difference: -0.204 +/- 0.430 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.708 4.708 4.830 -0.122 RESID 2 (W): CA 57.773 57.773 57.057 0.716 RESID 2 (W): CB 29.428 29.428 29.779 -0.351 RESID 3 (L): N 124.271 124.271 121.989 2.282 RESID 3 (L): HA 4.217 4.217 4.466 -0.249 RESID 3 (L): CA 55.161 55.161 55.134 0.027 RESID 3 (L): CB 42.595 42.595 42.487 0.108 RESID 3 (L): H 8.017 8.017 7.807 0.210 RESID 4 (S): N 116.777 116.777 116.759 0.018 RESID 4 (S): HA 4.384 4.384 4.599 -0.215 RESID 4 (S): CA 58.722 58.722 58.012 0.710 RESID 4 (S): CB 63.644 63.644 65.132 -1.488 RESID 4 (S): H 8.069 8.069 8.229 -0.160 RESID 5 (K): N 123.438 123.438 122.820 0.618 RESID 5 (K): HA 4.265 4.265 4.151 0.114 RESID 5 (K): CA 56.433 56.433 57.837 -1.404 RESID 5 (K): CB 32.944 32.944 32.609 0.335 RESID 5 (K): H 8.384 8.384 8.528 -0.144 RESID 6 (T): N 114.457 114.457 112.399 2.058 RESID 6 (T): HA 4.271 4.271 4.406 -0.135 RESID 6 (T): CA 61.932 61.932 61.143 0.789 RESID 6 (T): CB 69.714 69.714 70.210 -0.496 RESID 6 (T): H 8.012 8.012 7.451 0.561 RESID 7 (A): N 126.921 126.921 123.447 3.474 RESID 7 (A): HA 4.344 4.344 4.143 0.201 RESID 7 (A): CA 52.428 52.428 53.518 -1.090 RESID 7 (A): CB 19.240 19.240 18.189 1.051 RESID 7 (A): H 8.190 8.190 8.568 -0.378 RESID 8 (K): N 121.357 121.357 117.271 4.086 RESID 8 (K): HA 4.265 4.265 4.048 0.217 RESID 8 (K): CA 56.433 56.433 57.781 -1.348 RESID 8 (K): CB 32.935 32.935 32.625 0.310 RESID 8 (K): H 8.248 8.248 8.596 -0.348 RESID 9 (K): N 123.451 123.451 114.096 9.355 RESID 9 (K): HA 4.265 4.265 4.344 -0.079 RESID 9 (K): CA 56.433 56.433 56.368 0.065 RESID 9 (K): CB 32.948 32.948 31.747 1.201 RESID 9 (K): H 8.306 8.306 7.826 0.480 RESID 10 (L): N 124.445 124.445 115.155 9.290 RESID 10 (L): HA 4.344 4.344 4.482 -0.138 RESID 10 (L): CA 55.111 55.111 55.019 0.092 RESID 10 (L): CB 42.224 42.224 42.380 -0.156 RESID 10 (L): H 8.333 8.333 7.658 0.675 RESID 11 (E): N 122.625 122.625 117.730 4.895 RESID 11 (E): HA 4.286 4.286 3.905 0.381 RESID 11 (E): CA 58.417 58.417 59.005 -0.588 RESID 11 (E): CB 30.397 30.397 28.695 1.702 RESID 11 (E): H 8.443 8.443 8.517 -0.074 RESID 12 (N): N 120.430 120.430 116.116 4.314 RESID 12 (N): HA 4.770 4.770 4.786 -0.016 RESID 12 (N): CA 53.552 53.552 53.863 -0.311 RESID 12 (N): CB 38.839 38.839 40.667 -1.828 RESID 12 (N): H 8.542 8.542 8.679 -0.137 RESID 13 (S): N 116.797 116.797 114.056 2.741 RESID 13 (S): HA 4.438 4.438 4.528 -0.090 RESID 13 (S): CA 58.447 58.447 58.603 -0.157 RESID 13 (S): CB 63.701 63.701 62.819 0.882 RESID 13 (S): H 8.333 8.333 8.235 0.098 RESID 14 (A): N 125.821 125.821 123.360 2.461 RESID 14 (A): HA 4.297 4.297 4.554 -0.257 RESID 14 (A): CA 52.728 52.728 53.024 -0.296 RESID 14 (A): CB 18.923 18.923 19.636 -0.713 RESID 14 (A): H 8.258 8.258 7.817 0.441 RESID 15 (K): N 120.251 120.251 119.180 1.071 RESID 15 (K): HA 4.265 4.265 4.210 0.055 RESID 15 (K): CA 56.433 56.433 58.216 -1.783 RESID 15 (K): CB 32.935 32.935 32.319 0.616 RESID 15 (K): H 8.123 8.123 8.343 -0.220 RESID 16 (K): N 122.812 122.812 119.290 3.522 RESID 16 (K): HA 4.265 4.265 4.215 0.050 RESID 16 (K): CA 56.433 56.433 58.203 -1.770 RESID 16 (K): CB 32.944 32.944 32.111 0.833 RESID 16 (K): H 8.215 8.215 8.141 0.074 RESID 17 (R): N 123.095 123.095 118.195 4.900 RESID 17 (R): HA 4.315 4.315 4.124 0.191 RESID 17 (R): CA 56.807 56.807 58.894 -2.087 RESID 17 (R): CB 30.788 30.788 29.887 0.901 RESID 17 (R): H 8.393 8.393 8.150 0.243 RESID 18 (I): N 122.717 122.717 115.866 6.851 RESID 18 (I): HA 4.169 4.169 4.140 0.029 RESID 18 (I): CA 61.379 61.379 62.986 -1.607 RESID 18 (I): CB 38.810 38.810 37.638 1.172 RESID 18 (I): H 8.256 8.256 7.491 0.765 RESID 19 (S): N 119.218 119.218 115.977 3.241 RESID 19 (S): HA 4.443 4.443 4.207 0.236 RESID 19 (S): CA 58.458 58.458 61.132 -2.674 RESID 19 (S): CB 63.668 63.668 62.703 0.966 RESID 19 (S): H 8.332 8.332 7.820 0.512 RESID 20 (E): N 123.197 123.197 121.093 2.104 RESID 20 (E): HA 4.286 4.286 4.318 -0.032 RESID 20 (E): CA 58.417 58.417 58.275 0.142 RESID 20 (E): CB 30.430 30.430 30.070 0.360 RESID 20 (E): H 8.419 8.419 7.634 0.785 RESID 21 (G): N 109.576 109.576 107.823 1.753 RESID 21 (G): CA 45.334 45.334 46.601 -1.267 RESID 21 (G): H 8.369 8.369 7.630 0.739 RESID 22 (I): N 120.245 120.245 121.212 -0.967 RESID 22 (I): HA 4.159 4.159 3.823 0.336 RESID 22 (I): CA 61.113 61.113 63.735 -2.622 RESID 22 (I): CB 38.810 38.810 37.881 0.929 RESID 22 (I): H 7.911 7.911 8.591 -0.680 RESID 23 (A): N 128.416 128.416 122.358 6.058 RESID 23 (A): HA 4.344 4.344 4.117 0.228 RESID 23 (A): CA 52.428 52.428 54.876 -2.448 RESID 23 (A): CB 19.106 19.106 18.609 0.497 RESID 23 (A): H 8.357 8.357 7.859 0.498 RESID 24 (I): N 120.810 120.810 114.906 5.904 RESID 24 (I): HA 4.123 4.123 4.087 0.036 RESID 24 (I): CA 61.072 61.072 63.122 -2.050 RESID 24 (I): CB 38.810 38.810 37.660 1.150 RESID 24 (I): H 8.073 8.073 7.312 0.761 RESID 25 (A): N 128.412 128.412 123.121 5.291 RESID 25 (A): HA 4.344 4.344 4.123 0.221 RESID 25 (A): CA 52.428 52.428 55.104 -2.676 RESID 25 (A): CB 19.090 19.090 18.550 0.540 RESID 25 (A): H 8.320 8.320 8.120 0.200 RESID 26 (I): N 120.896 120.896 115.551 5.345 RESID 26 (I): HA 4.123 4.123 4.122 0.001 RESID 26 (I): CA 61.072 61.072 60.851 0.221 RESID 26 (I): CB 38.810 38.810 37.095 1.715 RESID 26 (I): H 8.157 8.157 7.494 0.663 RESID 27 (Q): N 125.104 125.104 122.847 2.257 RESID 27 (Q): HA 4.342 4.342 4.140 0.202 RESID 27 (Q): CA 56.112 56.112 58.230 -2.118 RESID 27 (Q): CB 29.333 29.333 28.773 0.560 RESID 27 (Q): H 8.497 8.497 7.857 0.640 RESID 28 (G): N 111.121 111.121 103.753 7.368 RESID 28 (G): CA 45.176 45.176 44.881 0.295 RESID 28 (G): H 8.495 8.495 7.840 0.655 RESID 29 (G): N 108.917 108.917 110.869 -1.952 RESID 29 (G): CA 44.477 44.477 45.991 -1.514 RESID 29 (G): H 8.135 8.135 7.911 0.224 RESID 30 (P): HA 4.427 4.427 4.383 0.044 RESID 30 (P): CA 63.425 63.425 63.336 0.089 RESID 30 (P): CB 32.031 32.031 31.873 0.158 N HA C CA CB H RESID 3 (L): 2.282 -0.249 ----- 0.027 0.108 0.210 RESID 4 (S): 0.018 -0.215 ----- 0.710 -1.488 -0.160 RESID 5 (K): 0.618 0.114 ----- -1.404 0.335 -0.144 RESID 6 (T): 2.058 -0.135 ----- 0.789 -0.496 0.561 RESID 7 (A): 3.474 0.201 ----- -1.090 1.051 -0.378 RESID 8 (K): 4.086 0.217 ----- -1.348 0.310 -0.348 RESID 9 (K): 9.355 -0.079 ----- 0.065 1.201 0.480 RESID 10 (L): 9.290 -0.138 ----- 0.092 -0.156 0.675 RESID 11 (E): 4.895 0.381 ----- -0.588 1.702 -0.074 RESID 12 (N): 4.314 -0.016 ----- -0.311 -1.828 -0.137 RESID 13 (S): 2.741 -0.090 ----- -0.157 0.882 0.098 RESID 14 (A): 2.461 -0.257 ----- -0.296 -0.713 0.441 RESID 15 (K): 1.071 0.055 ----- -1.783 0.616 -0.220 RESID 16 (K): 3.522 0.050 ----- -1.770 0.833 0.074 RESID 17 (R): 4.900 0.191 ----- -2.087 0.901 0.243 RESID 18 (I): 6.851 0.029 ----- -1.607 1.172 0.765 RESID 19 (S): 3.241 0.236 ----- -2.674 0.966 0.512 RESID 20 (E): 2.104 -0.032 ----- 0.142 0.360 0.785 RESID 21 (G): 1.753 ----- ----- -1.267 ----- 0.739 RESID 22 (I): -0.967 0.336 ----- -2.622 0.929 -0.680 RESID 23 (A): 6.058 0.228 ----- -2.448 0.497 0.498 RESID 24 (I): 5.904 0.036 ----- -2.050 1.150 0.761 RESID 25 (A): 5.291 0.221 ----- -2.676 0.540 0.200 RESID 26 (I): 5.345 0.001 ----- 0.221 1.715 0.663 RESID 27 (Q): 2.257 0.202 ----- -2.118 0.560 0.640 RESID 28 (G): 7.368 ----- ----- 0.295 ----- 0.655 RESID 29 (G): -1.952 ----- ----- -1.514 ----- 0.224 RESID 30 (P): ----- 0.044 ----- 0.089 0.158 ----- DATA CS_STAT_INFO N RMS: 4.568 ppm Count: 27 Average Difference: -3.642 +/- 2.809 ppm DATA CS_STAT_INFO HA RMS: 0.181 ppm Count: 32 Average Difference: -0.035 +/- 0.181 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.443 ppm Count: 29 Average Difference: 0.919 +/- 1.132 ppm DATA CS_STAT_INFO CB RMS: 0.945 ppm Count: 26 Average Difference: -0.421 +/- 0.863 ppm DATA CS_STAT_INFO HN RMS: 0.486 ppm Count: 27 Average Difference: -0.262 +/- 0.416 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.708 4.708 5.077 -0.369 RESID 2 (W): CA 57.773 57.773 57.645 0.128 RESID 2 (W): CB 29.428 29.428 30.311 -0.883 RESID 3 (L): N 124.271 124.271 118.219 6.052 RESID 3 (L): HA 4.217 4.217 4.779 -0.562 RESID 3 (L): CA 55.161 55.161 53.901 1.260 RESID 3 (L): CB 42.595 42.595 44.416 -1.821 RESID 3 (L): H 8.017 8.017 7.928 0.089 RESID 4 (S): N 116.777 116.777 117.753 -0.976 RESID 4 (S): HA 4.384 4.384 4.748 -0.364 RESID 4 (S): CA 58.722 58.722 57.504 1.218 RESID 4 (S): CB 63.644 63.644 63.280 0.364 RESID 4 (S): H 8.069 8.069 8.571 -0.502 RESID 5 (K): N 123.438 123.438 123.971 -0.533 RESID 5 (K): HA 4.265 4.265 4.177 0.088 RESID 5 (K): CA 56.433 56.433 56.670 -0.237 RESID 5 (K): CB 32.944 32.944 33.030 -0.086 RESID 5 (K): H 8.384 8.384 8.533 -0.149 RESID 6 (T): N 114.457 114.457 113.590 0.867 RESID 6 (T): HA 4.271 4.271 4.342 -0.071 RESID 6 (T): CA 61.932 61.932 62.092 -0.160 RESID 6 (T): CB 69.714 69.714 69.603 0.111 RESID 6 (T): H 8.012 8.012 7.836 0.176 RESID 7 (A): N 126.921 126.921 123.791 3.130 RESID 7 (A): HA 4.344 4.344 4.667 -0.323 RESID 7 (A): CA 52.428 52.428 52.131 0.297 RESID 7 (A): CB 19.240 19.240 20.039 -0.799 RESID 7 (A): H 8.190 8.190 8.562 -0.372 RESID 8 (K): N 121.357 121.357 120.249 1.108 RESID 8 (K): HA 4.265 4.265 4.112 0.153 RESID 8 (K): CA 56.433 56.433 58.036 -1.603 RESID 8 (K): CB 32.935 32.935 32.664 0.271 RESID 8 (K): H 8.248 8.248 7.839 0.409 RESID 9 (K): N 123.451 123.451 115.649 7.802 RESID 9 (K): HA 4.265 4.265 4.347 -0.082 RESID 9 (K): CA 56.433 56.433 56.407 0.026 RESID 9 (K): CB 32.948 32.948 32.218 0.730 RESID 9 (K): H 8.306 8.306 7.693 0.613 RESID 10 (L): N 124.445 124.445 116.020 8.425 RESID 10 (L): HA 4.344 4.344 4.556 -0.212 RESID 10 (L): CA 55.111 55.111 55.606 -0.495 RESID 10 (L): CB 42.224 42.224 42.602 -0.378 RESID 10 (L): H 8.333 8.333 7.726 0.607 RESID 11 (E): N 122.625 122.625 119.471 3.154 RESID 11 (E): HA 4.286 4.286 4.434 -0.148 RESID 11 (E): CA 58.417 58.417 56.933 1.484 RESID 11 (E): CB 30.397 30.397 31.362 -0.965 RESID 11 (E): H 8.443 8.443 8.189 0.254 RESID 12 (N): N 120.430 120.430 120.719 -0.289 RESID 12 (N): HA 4.770 4.770 4.778 -0.008 RESID 12 (N): CA 53.552 53.552 54.126 -0.574 RESID 12 (N): CB 38.839 38.839 39.554 -0.716 RESID 12 (N): H 8.542 8.542 8.650 -0.108 RESID 13 (S): N 116.797 116.797 112.687 4.110 RESID 13 (S): HA 4.438 4.438 4.524 -0.086 RESID 13 (S): CA 58.447 58.447 58.527 -0.080 RESID 13 (S): CB 63.701 63.701 63.091 0.610 RESID 13 (S): H 8.333 8.333 7.886 0.447 RESID 14 (A): N 125.821 125.821 123.128 2.693 RESID 14 (A): HA 4.297 4.297 4.436 -0.139 RESID 14 (A): CA 52.728 52.728 53.096 -0.368 RESID 14 (A): CB 18.923 18.923 18.704 0.219 RESID 14 (A): H 8.258 8.258 8.017 0.241 RESID 15 (K): N 120.251 120.251 114.989 5.262 RESID 15 (K): HA 4.265 4.265 4.499 -0.234 RESID 15 (K): CA 56.433 56.433 56.590 -0.157 RESID 15 (K): CB 32.935 32.935 33.056 -0.121 RESID 15 (K): H 8.123 8.123 7.857 0.266 RESID 16 (K): N 122.812 122.812 119.256 3.556 RESID 16 (K): HA 4.265 4.265 4.362 -0.097 RESID 16 (K): CA 56.433 56.433 57.239 -0.805 RESID 16 (K): CB 32.944 32.944 32.755 0.189 RESID 16 (K): H 8.215 8.215 8.285 -0.070 RESID 17 (R): N 123.095 123.095 118.680 4.415 RESID 17 (R): HA 4.315 4.315 4.296 0.019 RESID 17 (R): CA 56.807 56.807 58.326 -1.519 RESID 17 (R): CB 30.788 30.788 30.143 0.645 RESID 17 (R): H 8.393 8.393 7.727 0.666 RESID 18 (I): N 122.717 122.717 115.157 7.560 RESID 18 (I): HA 4.169 4.169 4.192 -0.023 RESID 18 (I): CA 61.379 61.379 62.423 -1.044 RESID 18 (I): CB 38.810 38.810 37.910 0.900 RESID 18 (I): H 8.256 8.256 7.649 0.607 RESID 19 (S): N 119.218 119.218 116.538 2.680 RESID 19 (S): HA 4.443 4.443 4.158 0.285 RESID 19 (S): CA 58.458 58.458 61.113 -2.655 RESID 19 (S): CB 63.668 63.668 62.790 0.878 RESID 19 (S): H 8.332 8.332 8.152 0.180 RESID 20 (E): N 123.197 123.197 120.775 2.422 RESID 20 (E): HA 4.286 4.286 4.263 0.023 RESID 20 (E): CA 58.417 58.417 58.364 0.053 RESID 20 (E): CB 30.430 30.430 29.883 0.547 RESID 20 (E): H 8.419 8.419 8.297 0.122 RESID 21 (G): N 109.576 109.576 107.651 1.925 RESID 21 (G): CA 45.334 45.334 46.548 -1.214 RESID 21 (G): H 8.369 8.369 7.740 0.629 RESID 22 (I): N 120.245 120.245 121.319 -1.074 RESID 22 (I): HA 4.159 4.159 3.826 0.333 RESID 22 (I): CA 61.113 61.113 63.809 -2.696 RESID 22 (I): CB 38.810 38.810 37.879 0.931 RESID 22 (I): H 7.911 7.911 8.676 -0.765 RESID 23 (A): N 128.416 128.416 122.689 5.727 RESID 23 (A): HA 4.344 4.344 4.172 0.172 RESID 23 (A): CA 52.428 52.428 55.009 -2.581 RESID 23 (A): CB 19.106 19.106 18.340 0.766 RESID 23 (A): H 8.357 8.357 7.818 0.539 RESID 24 (I): N 120.810 120.810 114.954 5.856 RESID 24 (I): HA 4.123 4.123 4.089 0.034 RESID 24 (I): CA 61.072 61.072 62.939 -1.867 RESID 24 (I): CB 38.810 38.810 37.565 1.245 RESID 24 (I): H 8.073 8.073 7.313 0.760 RESID 25 (A): N 128.412 128.412 123.058 5.354 RESID 25 (A): HA 4.344 4.344 4.111 0.233 RESID 25 (A): CA 52.428 52.428 55.124 -2.696 RESID 25 (A): CB 19.090 19.090 18.579 0.511 RESID 25 (A): H 8.320 8.320 8.112 0.208 RESID 26 (I): N 120.896 120.896 115.707 5.189 RESID 26 (I): HA 4.123 4.123 4.054 0.069 RESID 26 (I): CA 61.072 61.072 61.058 0.014 RESID 26 (I): CB 38.810 38.810 37.105 1.705 RESID 26 (I): H 8.157 8.157 7.466 0.691 RESID 27 (Q): N 125.104 125.104 122.566 2.538 RESID 27 (Q): HA 4.342 4.342 4.114 0.228 RESID 27 (Q): CA 56.112 56.112 58.462 -2.350 RESID 27 (Q): CB 29.333 29.333 28.891 0.442 RESID 27 (Q): H 8.497 8.497 7.850 0.647 RESID 28 (G): N 111.121 111.121 103.967 7.154 RESID 28 (G): CA 45.176 45.176 44.796 0.380 RESID 28 (G): H 8.495 8.495 7.796 0.699 RESID 29 (G): N 108.917 108.917 111.356 -2.439 RESID 29 (G): CA 44.477 44.477 46.707 -2.230 RESID 29 (G): H 8.135 8.135 7.883 0.252 RESID 30 (P): HA 4.427 4.427 4.369 0.058 RESID 30 (P): CA 63.425 63.425 63.314 0.111 RESID 30 (P): CB 32.031 32.031 31.804 0.227 N HA C CA CB H RESID 3 (L): 6.052 -0.562 ----- 1.260 -1.821 0.089 RESID 4 (S): -0.976 -0.364 ----- 1.218 0.364 -0.502 RESID 5 (K): -0.533 0.088 ----- -0.237 -0.086 -0.149 RESID 6 (T): 0.867 -0.071 ----- -0.160 0.111 0.176 RESID 7 (A): 3.130 -0.323 ----- 0.297 -0.799 -0.372 RESID 8 (K): 1.108 0.153 ----- -1.603 0.271 0.409 RESID 9 (K): 7.802 -0.082 ----- 0.026 0.730 0.613 RESID 10 (L): 8.425 -0.212 ----- -0.495 -0.378 0.607 RESID 11 (E): 3.154 -0.148 ----- 1.484 -0.965 0.254 RESID 12 (N): -0.289 -0.008 ----- -0.574 -0.716 -0.108 RESID 13 (S): 4.110 -0.086 ----- -0.080 0.610 0.447 RESID 14 (A): 2.693 -0.139 ----- -0.368 0.219 0.241 RESID 15 (K): 5.262 -0.234 ----- -0.157 -0.121 0.266 RESID 16 (K): 3.556 -0.097 ----- -0.805 0.189 -0.070 RESID 17 (R): 4.415 0.019 ----- -1.519 0.645 0.666 RESID 18 (I): 7.560 -0.023 ----- -1.044 0.900 0.607 RESID 19 (S): 2.680 0.285 ----- -2.655 0.878 0.180 RESID 20 (E): 2.422 0.023 ----- 0.053 0.547 0.122 RESID 21 (G): 1.925 ----- ----- -1.214 ----- 0.629 RESID 22 (I): -1.074 0.333 ----- -2.696 0.931 -0.765 RESID 23 (A): 5.727 0.172 ----- -2.581 0.766 0.539 RESID 24 (I): 5.856 0.034 ----- -1.867 1.245 0.760 RESID 25 (A): 5.354 0.233 ----- -2.696 0.511 0.208 RESID 26 (I): 5.189 0.069 ----- 0.014 1.705 0.691 RESID 27 (Q): 2.538 0.228 ----- -2.350 0.442 0.647 RESID 28 (G): 7.154 ----- ----- 0.380 ----- 0.699 RESID 29 (G): -2.439 ----- ----- -2.230 ----- 0.252 RESID 30 (P): ----- 0.058 ----- 0.111 0.227 ----- DATA CS_STAT_INFO N RMS: 4.459 ppm Count: 27 Average Difference: -3.395 +/- 2.946 ppm DATA CS_STAT_INFO HA RMS: 0.224 ppm Count: 32 Average Difference: 0.023 +/- 0.226 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.398 ppm Count: 29 Average Difference: 0.702 +/- 1.230 ppm DATA CS_STAT_INFO CB RMS: 0.791 ppm Count: 26 Average Difference: -0.212 +/- 0.777 ppm DATA CS_STAT_INFO HN RMS: 0.470 ppm Count: 27 Average Difference: -0.264 +/- 0.396 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.708 4.708 4.874 -0.166 RESID 2 (W): CA 57.773 57.773 57.794 -0.021 RESID 2 (W): CB 29.428 29.428 29.831 -0.403 RESID 3 (L): N 124.271 124.271 120.892 3.379 RESID 3 (L): HA 4.217 4.217 4.627 -0.410 RESID 3 (L): CA 55.161 55.161 57.035 -1.874 RESID 3 (L): CB 42.595 42.595 42.583 0.012 RESID 3 (L): H 8.017 8.017 8.104 -0.087 RESID 4 (S): N 116.777 116.777 111.845 4.932 RESID 4 (S): HA 4.384 4.384 4.611 -0.227 RESID 4 (S): CA 58.722 58.722 57.986 0.736 RESID 4 (S): CB 63.644 63.644 63.912 -0.268 RESID 4 (S): H 8.069 8.069 7.773 0.296 RESID 5 (K): N 123.438 123.438 121.804 1.634 RESID 5 (K): HA 4.265 4.265 4.189 0.076 RESID 5 (K): CA 56.433 56.433 58.032 -1.599 RESID 5 (K): CB 32.944 32.944 32.777 0.167 RESID 5 (K): H 8.384 8.384 8.097 0.287 RESID 6 (T): N 114.457 114.457 108.665 5.792 RESID 6 (T): HA 4.271 4.271 4.406 -0.135 RESID 6 (T): CA 61.932 61.932 61.977 -0.045 RESID 6 (T): CB 69.714 69.714 68.610 1.104 RESID 6 (T): H 8.012 8.012 7.705 0.307 RESID 7 (A): N 126.921 126.921 123.288 3.633 RESID 7 (A): HA 4.344 4.344 4.607 -0.263 RESID 7 (A): CA 52.428 52.428 51.993 0.435 RESID 7 (A): CB 19.240 19.240 19.841 -0.601 RESID 7 (A): H 8.190 8.190 7.477 0.713 RESID 8 (K): N 121.357 121.357 120.181 1.176 RESID 8 (K): HA 4.265 4.265 4.099 0.166 RESID 8 (K): CA 56.433 56.433 58.058 -1.625 RESID 8 (K): CB 32.935 32.935 32.733 0.202 RESID 8 (K): H 8.248 8.248 8.270 -0.022 RESID 9 (K): N 123.451 123.451 116.274 7.177 RESID 9 (K): HA 4.265 4.265 4.336 -0.071 RESID 9 (K): CA 56.433 56.433 56.424 0.009 RESID 9 (K): CB 32.948 32.948 32.244 0.704 RESID 9 (K): H 8.306 8.306 7.644 0.662 RESID 10 (L): N 124.445 124.445 115.454 8.991 RESID 10 (L): HA 4.344 4.344 4.217 0.127 RESID 10 (L): CA 55.111 55.111 56.142 -1.030 RESID 10 (L): CB 42.224 42.224 41.850 0.374 RESID 10 (L): H 8.333 8.333 7.884 0.449 RESID 11 (E): N 122.625 122.625 120.186 2.439 RESID 11 (E): HA 4.286 4.286 4.078 0.208 RESID 11 (E): CA 58.417 58.417 57.484 0.933 RESID 11 (E): CB 30.397 30.397 29.357 1.040 RESID 11 (E): H 8.443 8.443 8.216 0.227 RESID 12 (N): N 120.430 120.430 122.660 -2.230 RESID 12 (N): HA 4.770 4.770 4.876 -0.106 RESID 12 (N): CA 53.552 53.552 52.408 1.144 RESID 12 (N): CB 38.839 38.839 39.709 -0.870 RESID 12 (N): H 8.542 8.542 7.962 0.580 RESID 13 (S): N 116.797 116.797 115.143 1.654 RESID 13 (S): HA 4.438 4.438 4.176 0.262 RESID 13 (S): CA 58.447 58.447 59.062 -0.616 RESID 13 (S): CB 63.701 63.701 63.185 0.516 RESID 13 (S): H 8.333 8.333 8.864 -0.531 RESID 14 (A): N 125.821 125.821 120.499 5.322 RESID 14 (A): HA 4.297 4.297 4.414 -0.117 RESID 14 (A): CA 52.728 52.728 53.753 -1.025 RESID 14 (A): CB 18.923 18.923 18.954 -0.031 RESID 14 (A): H 8.258 8.258 8.051 0.207 RESID 15 (K): N 120.251 120.251 118.122 2.129 RESID 15 (K): HA 4.265 4.265 4.196 0.069 RESID 15 (K): CA 56.433 56.433 58.437 -2.004 RESID 15 (K): CB 32.935 32.935 32.053 0.882 RESID 15 (K): H 8.123 8.123 7.966 0.157 RESID 16 (K): N 122.812 122.812 120.319 2.493 RESID 16 (K): HA 4.265 4.265 4.172 0.093 RESID 16 (K): CA 56.433 56.433 58.598 -2.165 RESID 16 (K): CB 32.944 32.944 32.356 0.588 RESID 16 (K): H 8.215 8.215 8.245 -0.030 RESID 17 (R): N 123.095 123.095 118.886 4.209 RESID 17 (R): HA 4.315 4.315 4.115 0.200 RESID 17 (R): CA 56.807 56.807 59.006 -2.199 RESID 17 (R): CB 30.788 30.788 29.628 1.159 RESID 17 (R): H 8.393 8.393 7.962 0.431 RESID 18 (I): N 122.717 122.717 115.699 7.018 RESID 18 (I): HA 4.169 4.169 4.225 -0.056 RESID 18 (I): CA 61.379 61.379 63.398 -2.019 RESID 18 (I): CB 38.810 38.810 38.228 0.582 RESID 18 (I): H 8.256 8.256 7.441 0.815 RESID 19 (S): N 119.218 119.218 116.245 2.973 RESID 19 (S): HA 4.443 4.443 4.195 0.248 RESID 19 (S): CA 58.458 58.458 61.261 -2.803 RESID 19 (S): CB 63.668 63.668 62.681 0.987 RESID 19 (S): H 8.332 8.332 7.925 0.407 RESID 20 (E): N 123.197 123.197 121.287 1.910 RESID 20 (E): HA 4.286 4.286 4.355 -0.069 RESID 20 (E): CA 58.417 58.417 58.516 -0.099 RESID 20 (E): CB 30.430 30.430 30.067 0.363 RESID 20 (E): H 8.419 8.419 7.692 0.727 RESID 21 (G): N 109.576 109.576 107.848 1.728 RESID 21 (G): CA 45.334 45.334 46.318 -0.984 RESID 21 (G): H 8.369 8.369 7.691 0.678 RESID 22 (I): N 120.245 120.245 121.311 -1.066 RESID 22 (I): HA 4.159 4.159 3.925 0.234 RESID 22 (I): CA 61.113 61.113 62.857 -1.744 RESID 22 (I): CB 38.810 38.810 37.964 0.847 RESID 22 (I): H 7.911 7.911 8.659 -0.748 RESID 23 (A): N 128.416 128.416 122.287 6.129 RESID 23 (A): HA 4.344 4.344 4.128 0.216 RESID 23 (A): CA 52.428 52.428 55.008 -2.580 RESID 23 (A): CB 19.106 19.106 18.182 0.924 RESID 23 (A): H 8.357 8.357 7.963 0.394 RESID 24 (I): N 120.810 120.810 113.809 7.001 RESID 24 (I): HA 4.123 4.123 4.221 -0.098 RESID 24 (I): CA 61.072 61.072 63.056 -1.984 RESID 24 (I): CB 38.810 38.810 38.017 0.793 RESID 24 (I): H 8.073 8.073 7.363 0.710 RESID 25 (A): N 128.412 128.412 123.548 4.864 RESID 25 (A): HA 4.344 4.344 4.107 0.237 RESID 25 (A): CA 52.428 52.428 54.996 -2.568 RESID 25 (A): CB 19.090 19.090 18.692 0.398 RESID 25 (A): H 8.320 8.320 7.919 0.401 RESID 26 (I): N 120.896 120.896 116.015 4.881 RESID 26 (I): HA 4.123 4.123 4.135 -0.012 RESID 26 (I): CA 61.072 61.072 61.468 -0.396 RESID 26 (I): CB 38.810 38.810 37.591 1.219 RESID 26 (I): H 8.157 8.157 7.582 0.575 RESID 27 (Q): N 125.104 125.104 121.622 3.482 RESID 27 (Q): HA 4.342 4.342 4.098 0.244 RESID 27 (Q): CA 56.112 56.112 58.572 -2.460 RESID 27 (Q): CB 29.333 29.333 28.834 0.499 RESID 27 (Q): H 8.497 8.497 7.700 0.797 RESID 28 (G): N 111.121 111.121 104.322 6.799 RESID 28 (G): CA 45.176 45.176 44.325 0.851 RESID 28 (G): H 8.495 8.495 7.575 0.920 RESID 29 (G): N 108.917 108.917 110.329 -1.412 RESID 29 (G): CA 44.477 44.477 46.625 -2.148 RESID 29 (G): H 8.135 8.135 7.756 0.379 RESID 30 (P): HA 4.427 4.427 4.347 0.080 RESID 30 (P): CA 63.425 63.425 63.170 0.255 RESID 30 (P): CB 32.031 32.031 31.412 0.619 N HA C CA CB H RESID 3 (L): 3.379 -0.410 ----- -1.874 0.012 -0.087 RESID 4 (S): 4.932 -0.227 ----- 0.736 -0.268 0.296 RESID 5 (K): 1.634 0.076 ----- -1.599 0.167 0.287 RESID 6 (T): 5.792 -0.135 ----- -0.045 1.104 0.307 RESID 7 (A): 3.633 -0.263 ----- 0.435 -0.601 0.713 RESID 8 (K): 1.176 0.166 ----- -1.625 0.202 -0.022 RESID 9 (K): 7.177 -0.071 ----- 0.009 0.704 0.662 RESID 10 (L): 8.991 0.127 ----- -1.030 0.374 0.449 RESID 11 (E): 2.439 0.208 ----- 0.933 1.040 0.227 RESID 12 (N): -2.230 -0.106 ----- 1.144 -0.870 0.580 RESID 13 (S): 1.654 0.262 ----- -0.616 0.516 -0.531 RESID 14 (A): 5.322 -0.117 ----- -1.025 -0.031 0.207 RESID 15 (K): 2.129 0.069 ----- -2.004 0.882 0.157 RESID 16 (K): 2.493 0.093 ----- -2.165 0.588 -0.030 RESID 17 (R): 4.209 0.200 ----- -2.199 1.159 0.431 RESID 18 (I): 7.018 -0.056 ----- -2.019 0.582 0.815 RESID 19 (S): 2.973 0.248 ----- -2.803 0.987 0.407 RESID 20 (E): 1.910 -0.069 ----- -0.099 0.363 0.727 RESID 21 (G): 1.728 ----- ----- -0.984 ----- 0.678 RESID 22 (I): -1.066 0.234 ----- -1.744 0.847 -0.748 RESID 23 (A): 6.129 0.216 ----- -2.580 0.924 0.394 RESID 24 (I): 7.001 -0.098 ----- -1.984 0.793 0.710 RESID 25 (A): 4.864 0.237 ----- -2.568 0.398 0.401 RESID 26 (I): 4.881 -0.012 ----- -0.396 1.219 0.575 RESID 27 (Q): 3.482 0.244 ----- -2.460 0.499 0.797 RESID 28 (G): 6.799 ----- ----- 0.851 ----- 0.920 RESID 29 (G): -1.412 ----- ----- -2.148 ----- 0.379 RESID 30 (P): ----- 0.080 ----- 0.255 0.619 ----- DATA CS_STAT_INFO N RMS: 4.512 ppm Count: 27 Average Difference: -3.594 +/- 2.779 ppm DATA CS_STAT_INFO HA RMS: 0.193 ppm Count: 32 Average Difference: -0.010 +/- 0.196 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.580 ppm Count: 29 Average Difference: 1.021 +/- 1.227 ppm DATA CS_STAT_INFO CB RMS: 0.707 ppm Count: 26 Average Difference: -0.454 +/- 0.553 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 27 Average Difference: -0.359 +/- 0.393 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.708 4.708 4.579 0.129 RESID 2 (W): CA 57.773 57.773 57.452 0.321 RESID 2 (W): CB 29.428 29.428 29.384 0.044 RESID 3 (L): N 124.271 124.271 118.047 6.224 RESID 3 (L): HA 4.217 4.217 4.008 0.209 RESID 3 (L): CA 55.161 55.161 55.581 -0.420 RESID 3 (L): CB 42.595 42.595 41.987 0.608 RESID 3 (L): H 8.017 8.017 7.769 0.248 RESID 4 (S): N 116.777 116.777 116.282 0.495 RESID 4 (S): HA 4.384 4.384 4.594 -0.210 RESID 4 (S): CA 58.722 58.722 58.060 0.662 RESID 4 (S): CB 63.644 63.644 63.149 0.495 RESID 4 (S): H 8.069 8.069 8.932 -0.863 RESID 5 (K): N 123.438 123.438 122.261 1.177 RESID 5 (K): HA 4.265 4.265 4.015 0.250 RESID 5 (K): CA 56.433 56.433 57.274 -0.841 RESID 5 (K): CB 32.944 32.944 30.286 2.658 RESID 5 (K): H 8.384 8.384 8.655 -0.271 RESID 6 (T): N 114.457 114.457 107.594 6.863 RESID 6 (T): HA 4.271 4.271 4.053 0.218 RESID 6 (T): CA 61.932 61.932 63.277 -1.345 RESID 6 (T): CB 69.714 69.714 69.067 0.647 RESID 6 (T): H 8.012 8.012 7.822 0.190 RESID 7 (A): N 126.921 126.921 121.070 5.851 RESID 7 (A): HA 4.344 4.344 4.039 0.305 RESID 7 (A): CA 52.428 52.428 52.983 -0.555 RESID 7 (A): CB 19.240 19.240 17.590 1.650 RESID 7 (A): H 8.190 8.190 8.176 0.014 RESID 8 (K): N 121.357 121.357 117.085 4.272 RESID 8 (K): HA 4.265 4.265 4.056 0.209 RESID 8 (K): CA 56.433 56.433 58.019 -1.586 RESID 8 (K): CB 32.935 32.935 32.416 0.519 RESID 8 (K): H 8.248 8.248 8.379 -0.131 RESID 9 (K): N 123.451 123.451 114.696 8.755 RESID 9 (K): HA 4.265 4.265 4.354 -0.089 RESID 9 (K): CA 56.433 56.433 56.330 0.103 RESID 9 (K): CB 32.948 32.948 31.816 1.132 RESID 9 (K): H 8.306 8.306 7.881 0.425 RESID 10 (L): N 124.445 124.445 116.751 7.694 RESID 10 (L): HA 4.344 4.344 4.644 -0.300 RESID 10 (L): CA 55.111 55.111 55.450 -0.339 RESID 10 (L): CB 42.224 42.224 42.671 -0.447 RESID 10 (L): H 8.333 8.333 7.727 0.606 RESID 11 (E): N 122.625 122.625 119.677 2.948 RESID 11 (E): HA 4.286 4.286 4.446 -0.160 RESID 11 (E): CA 58.417 58.417 56.394 2.023 RESID 11 (E): CB 30.397 30.397 32.439 -2.042 RESID 11 (E): H 8.443 8.443 8.002 0.441 RESID 12 (N): N 120.430 120.430 118.066 2.364 RESID 12 (N): HA 4.770 4.770 4.859 -0.089 RESID 12 (N): CA 53.552 53.552 54.256 -0.704 RESID 12 (N): CB 38.839 38.839 39.114 -0.275 RESID 12 (N): H 8.542 8.542 8.548 -0.006 RESID 13 (S): N 116.797 116.797 114.088 2.709 RESID 13 (S): HA 4.438 4.438 4.656 -0.218 RESID 13 (S): CA 58.447 58.447 57.984 0.463 RESID 13 (S): CB 63.701 63.701 64.008 -0.307 RESID 13 (S): H 8.333 8.333 8.110 0.223 RESID 14 (A): N 125.821 125.821 124.651 1.170 RESID 14 (A): HA 4.297 4.297 4.228 0.069 RESID 14 (A): CA 52.728 52.728 54.402 -1.674 RESID 14 (A): CB 18.923 18.923 18.473 0.450 RESID 14 (A): H 8.258 8.258 8.292 -0.034 RESID 15 (K): N 120.251 120.251 115.550 4.701 RESID 15 (K): HA 4.265 4.265 4.159 0.106 RESID 15 (K): CA 56.433 56.433 58.090 -1.657 RESID 15 (K): CB 32.935 32.935 31.536 1.399 RESID 15 (K): H 8.123 8.123 8.441 -0.318 RESID 16 (K): N 122.812 122.812 120.193 2.619 RESID 16 (K): HA 4.265 4.265 4.129 0.136 RESID 16 (K): CA 56.433 56.433 59.112 -2.679 RESID 16 (K): CB 32.944 32.944 32.813 0.131 RESID 16 (K): H 8.215 8.215 7.636 0.579 RESID 17 (R): N 123.095 123.095 118.447 4.648 RESID 17 (R): HA 4.315 4.315 4.129 0.186 RESID 17 (R): CA 56.807 56.807 58.886 -2.079 RESID 17 (R): CB 30.788 30.788 30.075 0.713 RESID 17 (R): H 8.393 8.393 7.583 0.810 RESID 18 (I): N 122.717 122.717 116.035 6.682 RESID 18 (I): HA 4.169 4.169 4.138 0.031 RESID 18 (I): CA 61.379 61.379 62.992 -1.613 RESID 18 (I): CB 38.810 38.810 37.534 1.276 RESID 18 (I): H 8.256 8.256 7.505 0.751 RESID 19 (S): N 119.218 119.218 116.003 3.215 RESID 19 (S): HA 4.443 4.443 4.168 0.275 RESID 19 (S): CA 58.458 58.458 61.064 -2.606 RESID 19 (S): CB 63.668 63.668 62.803 0.865 RESID 19 (S): H 8.332 8.332 7.801 0.531 RESID 20 (E): N 123.197 123.197 120.498 2.699 RESID 20 (E): HA 4.286 4.286 4.292 -0.006 RESID 20 (E): CA 58.417 58.417 58.693 -0.276 RESID 20 (E): CB 30.430 30.430 30.002 0.428 RESID 20 (E): H 8.419 8.419 7.730 0.689 RESID 21 (G): N 109.576 109.576 108.285 1.291 RESID 21 (G): CA 45.334 45.334 46.066 -0.732 RESID 21 (G): H 8.369 8.369 7.532 0.837 RESID 22 (I): N 120.245 120.245 121.245 -1.000 RESID 22 (I): HA 4.159 4.159 3.945 0.214 RESID 22 (I): CA 61.113 61.113 62.736 -1.623 RESID 22 (I): CB 38.810 38.810 37.972 0.838 RESID 22 (I): H 7.911 7.911 8.650 -0.739 RESID 23 (A): N 128.416 128.416 122.517 5.899 RESID 23 (A): HA 4.344 4.344 4.143 0.201 RESID 23 (A): CA 52.428 52.428 55.086 -2.658 RESID 23 (A): CB 19.106 19.106 18.230 0.876 RESID 23 (A): H 8.357 8.357 7.969 0.388 RESID 24 (I): N 120.810 120.810 114.707 6.103 RESID 24 (I): HA 4.123 4.123 4.091 0.032 RESID 24 (I): CA 61.072 61.072 63.146 -2.074 RESID 24 (I): CB 38.810 38.810 37.703 1.107 RESID 24 (I): H 8.073 8.073 7.366 0.707 RESID 25 (A): N 128.412 128.412 123.195 5.217 RESID 25 (A): HA 4.344 4.344 4.142 0.202 RESID 25 (A): CA 52.428 52.428 55.010 -2.582 RESID 25 (A): CB 19.090 19.090 18.691 0.400 RESID 25 (A): H 8.320 8.320 7.879 0.441 RESID 26 (I): N 120.896 120.896 115.825 5.071 RESID 26 (I): HA 4.123 4.123 4.090 0.033 RESID 26 (I): CA 61.072 61.072 61.167 -0.095 RESID 26 (I): CB 38.810 38.810 37.301 1.509 RESID 26 (I): H 8.157 8.157 7.648 0.509 RESID 27 (Q): N 125.104 125.104 121.716 3.388 RESID 27 (Q): HA 4.342 4.342 4.094 0.248 RESID 27 (Q): CA 56.112 56.112 58.146 -2.034 RESID 27 (Q): CB 29.333 29.333 28.581 0.752 RESID 27 (Q): H 8.497 8.497 7.701 0.796 RESID 28 (G): N 111.121 111.121 104.693 6.428 RESID 28 (G): CA 45.176 45.176 44.092 1.085 RESID 28 (G): H 8.495 8.495 7.639 0.856 RESID 29 (G): N 108.917 108.917 110.305 -1.388 RESID 29 (G): CA 44.477 44.477 46.244 -1.767 RESID 29 (G): H 8.135 8.135 7.736 0.399 RESID 30 (P): HA 4.427 4.427 4.395 0.032 RESID 30 (P): CA 63.425 63.425 63.751 -0.326 RESID 30 (P): CB 32.031 32.031 31.585 0.445 N HA C CA CB H RESID 3 (L): 6.224 0.209 ----- -0.420 0.608 0.248 RESID 4 (S): 0.495 -0.210 ----- 0.662 0.495 -0.863 RESID 5 (K): 1.177 0.250 ----- -0.841 2.658 -0.271 RESID 6 (T): 6.863 0.218 ----- -1.345 0.647 0.190 RESID 7 (A): 5.851 0.305 ----- -0.555 1.650 0.014 RESID 8 (K): 4.272 0.209 ----- -1.586 0.519 -0.131 RESID 9 (K): 8.755 -0.089 ----- 0.103 1.132 0.425 RESID 10 (L): 7.694 -0.300 ----- -0.339 -0.447 0.606 RESID 11 (E): 2.948 -0.160 ----- 2.023 -2.042 0.441 RESID 12 (N): 2.364 -0.089 ----- -0.704 -0.275 -0.006 RESID 13 (S): 2.709 -0.218 ----- 0.463 -0.307 0.223 RESID 14 (A): 1.170 0.069 ----- -1.674 0.450 -0.034 RESID 15 (K): 4.701 0.106 ----- -1.657 1.399 -0.318 RESID 16 (K): 2.619 0.136 ----- -2.679 0.131 0.579 RESID 17 (R): 4.648 0.186 ----- -2.079 0.713 0.810 RESID 18 (I): 6.682 0.031 ----- -1.613 1.276 0.751 RESID 19 (S): 3.215 0.275 ----- -2.606 0.865 0.531 RESID 20 (E): 2.699 -0.006 ----- -0.276 0.428 0.689 RESID 21 (G): 1.291 ----- ----- -0.732 ----- 0.837 RESID 22 (I): -1.000 0.214 ----- -1.623 0.838 -0.739 RESID 23 (A): 5.899 0.201 ----- -2.658 0.876 0.388 RESID 24 (I): 6.103 0.032 ----- -2.074 1.107 0.707 RESID 25 (A): 5.217 0.202 ----- -2.582 0.400 0.441 RESID 26 (I): 5.071 0.033 ----- -0.095 1.509 0.509 RESID 27 (Q): 3.388 0.248 ----- -2.034 0.752 0.796 RESID 28 (G): 6.428 ----- ----- 1.085 ----- 0.856 RESID 29 (G): -1.388 ----- ----- -1.767 ----- 0.399 RESID 30 (P): ----- 0.032 ----- -0.326 0.445 ----- DATA CS_STAT_INFO N RMS: 4.690 ppm Count: 27 Average Difference: -3.929 +/- 2.610 ppm DATA CS_STAT_INFO HA RMS: 0.187 ppm Count: 32 Average Difference: -0.056 +/- 0.181 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.523 ppm Count: 29 Average Difference: 0.952 +/- 1.210 ppm DATA CS_STAT_INFO CB RMS: 1.039 ppm Count: 26 Average Difference: -0.610 +/- 0.857 ppm DATA CS_STAT_INFO HN RMS: 0.545 ppm Count: 27 Average Difference: -0.299 +/- 0.464 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.708 4.708 4.366 0.342 RESID 2 (W): CA 57.773 57.773 56.912 0.861 RESID 2 (W): CB 29.428 29.428 29.029 0.399 RESID 3 (L): N 124.271 124.271 123.012 1.259 RESID 3 (L): HA 4.217 4.217 4.129 0.088 RESID 3 (L): CA 55.161 55.161 55.413 -0.253 RESID 3 (L): CB 42.595 42.595 42.179 0.416 RESID 3 (L): H 8.017 8.017 8.105 -0.088 RESID 4 (S): N 116.777 116.777 119.961 -3.184 RESID 4 (S): HA 4.384 4.384 4.619 -0.235 RESID 4 (S): CA 58.722 58.722 58.070 0.652 RESID 4 (S): CB 63.644 63.644 62.778 0.866 RESID 4 (S): H 8.069 8.069 8.464 -0.395 RESID 5 (K): N 123.438 123.438 124.832 -1.394 RESID 5 (K): HA 4.265 4.265 4.567 -0.302 RESID 5 (K): CA 56.433 56.433 55.847 0.586 RESID 5 (K): CB 32.944 32.944 33.248 -0.304 RESID 5 (K): H 8.384 8.384 8.361 0.023 RESID 6 (T): N 114.457 114.457 116.737 -2.280 RESID 6 (T): HA 4.271 4.271 4.280 -0.009 RESID 6 (T): CA 61.932 61.932 61.712 0.219 RESID 6 (T): CB 69.714 69.714 69.567 0.147 RESID 6 (T): H 8.012 8.012 8.463 -0.451 RESID 7 (A): N 126.921 126.921 120.377 6.544 RESID 7 (A): HA 4.344 4.344 4.600 -0.256 RESID 7 (A): CA 52.428 52.428 51.698 0.730 RESID 7 (A): CB 19.240 19.240 19.308 -0.068 RESID 7 (A): H 8.190 8.190 8.389 -0.199 RESID 8 (K): N 121.357 121.357 119.908 1.449 RESID 8 (K): HA 4.265 4.265 4.053 0.212 RESID 8 (K): CA 56.433 56.433 58.227 -1.794 RESID 8 (K): CB 32.935 32.935 32.610 0.325 RESID 8 (K): H 8.248 8.248 7.598 0.650 RESID 9 (K): N 123.451 123.451 115.041 8.410 RESID 9 (K): HA 4.265 4.265 4.350 -0.085 RESID 9 (K): CA 56.433 56.433 56.427 0.006 RESID 9 (K): CB 32.948 32.948 31.909 1.039 RESID 9 (K): H 8.306 8.306 7.938 0.368 RESID 10 (L): N 124.445 124.445 116.140 8.305 RESID 10 (L): HA 4.344 4.344 4.572 -0.228 RESID 10 (L): CA 55.111 55.111 55.796 -0.685 RESID 10 (L): CB 42.224 42.224 42.666 -0.442 RESID 10 (L): H 8.333 8.333 7.717 0.616 RESID 11 (E): N 122.625 122.625 119.711 2.914 RESID 11 (E): HA 4.286 4.286 4.304 -0.018 RESID 11 (E): CA 58.417 58.417 56.902 1.515 RESID 11 (E): CB 30.397 30.397 30.294 0.103 RESID 11 (E): H 8.443 8.443 8.393 0.050 RESID 12 (N): N 120.430 120.430 117.786 2.644 RESID 12 (N): HA 4.770 4.770 4.515 0.255 RESID 12 (N): CA 53.552 53.552 54.948 -1.396 RESID 12 (N): CB 38.839 38.839 38.814 0.025 RESID 12 (N): H 8.542 8.542 8.514 0.028 RESID 13 (S): N 116.797 116.797 108.387 8.410 RESID 13 (S): HA 4.438 4.438 4.530 -0.092 RESID 13 (S): CA 58.447 58.447 58.014 0.433 RESID 13 (S): CB 63.701 63.701 63.711 -0.010 RESID 13 (S): H 8.333 8.333 7.721 0.612 RESID 14 (A): N 125.821 125.821 122.768 3.053 RESID 14 (A): HA 4.297 4.297 4.550 -0.253 RESID 14 (A): CA 52.728 52.728 52.457 0.271 RESID 14 (A): CB 18.923 18.923 19.050 -0.127 RESID 14 (A): H 8.258 8.258 7.856 0.402 RESID 15 (K): N 120.251 120.251 116.904 3.347 RESID 15 (K): HA 4.265 4.265 4.410 -0.145 RESID 15 (K): CA 56.433 56.433 57.320 -0.887 RESID 15 (K): CB 32.935 32.935 32.077 0.858 RESID 15 (K): H 8.123 8.123 7.752 0.371 RESID 16 (K): N 122.812 122.812 119.961 2.851 RESID 16 (K): HA 4.265 4.265 4.391 -0.126 RESID 16 (K): CA 56.433 56.433 56.956 -0.523 RESID 16 (K): CB 32.944 32.944 32.437 0.507 RESID 16 (K): H 8.215 8.215 8.266 -0.051 RESID 17 (R): N 123.095 123.095 119.983 3.112 RESID 17 (R): HA 4.315 4.315 4.208 0.107 RESID 17 (R): CA 56.807 56.807 59.231 -2.424 RESID 17 (R): CB 30.788 30.788 30.075 0.713 RESID 17 (R): H 8.393 8.393 8.212 0.181 RESID 18 (I): N 122.717 122.717 114.525 8.192 RESID 18 (I): HA 4.169 4.169 4.285 -0.116 RESID 18 (I): CA 61.379 61.379 63.481 -2.102 RESID 18 (I): CB 38.810 38.810 38.005 0.805 RESID 18 (I): H 8.256 8.256 7.844 0.412 RESID 19 (S): N 119.218 119.218 116.601 2.617 RESID 19 (S): HA 4.443 4.443 4.191 0.252 RESID 19 (S): CA 58.458 58.458 61.059 -2.601 RESID 19 (S): CB 63.668 63.668 62.368 1.300 RESID 19 (S): H 8.332 8.332 8.191 0.141 RESID 20 (E): N 123.197 123.197 121.279 1.918 RESID 20 (E): HA 4.286 4.286 4.346 -0.060 RESID 20 (E): CA 58.417 58.417 58.284 0.133 RESID 20 (E): CB 30.430 30.430 29.868 0.562 RESID 20 (E): H 8.419 8.419 7.861 0.558 RESID 21 (G): N 109.576 109.576 107.802 1.774 RESID 21 (G): CA 45.334 45.334 46.297 -0.963 RESID 21 (G): H 8.369 8.369 7.683 0.686 RESID 22 (I): N 120.245 120.245 121.329 -1.084 RESID 22 (I): HA 4.159 4.159 3.903 0.256 RESID 22 (I): CA 61.113 61.113 62.872 -1.759 RESID 22 (I): CB 38.810 38.810 37.959 0.851 RESID 22 (I): H 7.911 7.911 8.657 -0.746 RESID 23 (A): N 128.416 128.416 122.151 6.265 RESID 23 (A): HA 4.344 4.344 4.080 0.264 RESID 23 (A): CA 52.428 52.428 55.056 -2.628 RESID 23 (A): CB 19.106 19.106 18.356 0.750 RESID 23 (A): H 8.357 8.357 7.850 0.507 RESID 24 (I): N 120.810 120.810 113.698 7.112 RESID 24 (I): HA 4.123 4.123 4.085 0.038 RESID 24 (I): CA 61.072 61.072 63.331 -2.259 RESID 24 (I): CB 38.810 38.810 37.927 0.883 RESID 24 (I): H 8.073 8.073 7.356 0.717 RESID 25 (A): N 128.412 128.412 123.364 5.048 RESID 25 (A): HA 4.344 4.344 4.074 0.270 RESID 25 (A): CA 52.428 52.428 55.033 -2.605 RESID 25 (A): CB 19.090 19.090 18.671 0.419 RESID 25 (A): H 8.320 8.320 7.917 0.403 RESID 26 (I): N 120.896 120.896 115.700 5.196 RESID 26 (I): HA 4.123 4.123 4.070 0.053 RESID 26 (I): CA 61.072 61.072 61.181 -0.109 RESID 26 (I): CB 38.810 38.810 37.408 1.402 RESID 26 (I): H 8.157 8.157 7.625 0.532 RESID 27 (Q): N 125.104 125.104 121.917 3.187 RESID 27 (Q): HA 4.342 4.342 4.067 0.275 RESID 27 (Q): CA 56.112 56.112 58.187 -2.075 RESID 27 (Q): CB 29.333 29.333 28.553 0.780 RESID 27 (Q): H 8.497 8.497 7.689 0.808 RESID 28 (G): N 111.121 111.121 104.029 7.092 RESID 28 (G): CA 45.176 45.176 44.631 0.545 RESID 28 (G): H 8.495 8.495 7.584 0.911 RESID 29 (G): N 108.917 108.917 111.055 -2.138 RESID 29 (G): CA 44.477 44.477 46.207 -1.730 RESID 29 (G): H 8.135 8.135 7.982 0.153 RESID 30 (P): HA 4.427 4.427 4.356 0.071 RESID 30 (P): CA 63.425 63.425 63.229 0.196 RESID 30 (P): CB 32.031 32.031 31.907 0.124 N HA C CA CB H RESID 3 (L): 1.259 0.088 ----- -0.253 0.416 -0.088 RESID 4 (S): -3.184 -0.235 ----- 0.652 0.866 -0.395 RESID 5 (K): -1.394 -0.302 ----- 0.586 -0.304 0.023 RESID 6 (T): -2.280 -0.009 ----- 0.219 0.147 -0.451 RESID 7 (A): 6.544 -0.256 ----- 0.730 -0.068 -0.199 RESID 8 (K): 1.449 0.212 ----- -1.794 0.325 0.650 RESID 9 (K): 8.410 -0.085 ----- 0.006 1.039 0.368 RESID 10 (L): 8.305 -0.228 ----- -0.685 -0.442 0.616 RESID 11 (E): 2.914 -0.018 ----- 1.515 0.103 0.050 RESID 12 (N): 2.644 0.255 ----- -1.396 0.025 0.028 RESID 13 (S): 8.410 -0.092 ----- 0.433 -0.010 0.612 RESID 14 (A): 3.053 -0.253 ----- 0.271 -0.127 0.402 RESID 15 (K): 3.347 -0.145 ----- -0.887 0.858 0.371 RESID 16 (K): 2.851 -0.126 ----- -0.523 0.507 -0.051 RESID 17 (R): 3.112 0.107 ----- -2.424 0.713 0.181 RESID 18 (I): 8.192 -0.116 ----- -2.102 0.805 0.412 RESID 19 (S): 2.617 0.252 ----- -2.601 1.300 0.141 RESID 20 (E): 1.918 -0.060 ----- 0.133 0.562 0.558 RESID 21 (G): 1.774 ----- ----- -0.963 ----- 0.686 RESID 22 (I): -1.084 0.256 ----- -1.759 0.851 -0.746 RESID 23 (A): 6.265 0.264 ----- -2.628 0.750 0.507 RESID 24 (I): 7.112 0.038 ----- -2.259 0.883 0.717 RESID 25 (A): 5.048 0.270 ----- -2.605 0.419 0.403 RESID 26 (I): 5.196 0.053 ----- -0.109 1.402 0.532 RESID 27 (Q): 3.187 0.275 ----- -2.075 0.780 0.808 RESID 28 (G): 7.092 ----- ----- 0.545 ----- 0.911 RESID 29 (G): -2.138 ----- ----- -1.730 ----- 0.153 RESID 30 (P): ----- 0.071 ----- 0.196 0.124 ----- DATA CS_STAT_INFO N RMS: 4.782 ppm Count: 27 Average Difference: -3.356 +/- 3.471 ppm DATA CS_STAT_INFO HA RMS: 0.204 ppm Count: 32 Average Difference: -0.020 +/- 0.206 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.426 ppm Count: 29 Average Difference: 0.712 +/- 1.257 ppm DATA CS_STAT_INFO CB RMS: 0.668 ppm Count: 26 Average Difference: -0.474 +/- 0.480 ppm DATA CS_STAT_INFO HN RMS: 0.483 ppm Count: 27 Average Difference: -0.267 +/- 0.411 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (W): HA 4.708 4.708 4.841 -0.133 RESID 2 (W): CA 57.773 57.773 56.429 1.344 RESID 2 (W): CB 29.428 29.428 29.899 -0.471 RESID 3 (L): N 124.271 124.271 120.720 3.551 RESID 3 (L): HA 4.217 4.217 4.112 0.105 RESID 3 (L): CA 55.161 55.161 55.678 -0.518 RESID 3 (L): CB 42.595 42.595 42.256 0.339 RESID 3 (L): H 8.017 8.017 8.367 -0.350 RESID 4 (S): N 116.777 116.777 116.449 0.328 RESID 4 (S): HA 4.384 4.384 4.627 -0.243 RESID 4 (S): CA 58.722 58.722 57.303 1.419 RESID 4 (S): CB 63.644 63.644 62.984 0.660 RESID 4 (S): H 8.069 8.069 8.496 -0.427 RESID 5 (K): N 123.438 123.438 125.077 -1.639 RESID 5 (K): HA 4.265 4.265 4.196 0.069 RESID 5 (K): CA 56.433 56.433 57.515 -1.082 RESID 5 (K): CB 32.944 32.944 32.891 0.053 RESID 5 (K): H 8.384 8.384 8.380 0.004 RESID 6 (T): N 114.457 114.457 117.814 -3.357 RESID 6 (T): HA 4.271 4.271 4.404 -0.133 RESID 6 (T): CA 61.932 61.932 63.308 -1.376 RESID 6 (T): CB 69.714 69.714 69.465 0.249 RESID 6 (T): H 8.012 8.012 8.331 -0.319 RESID 7 (A): N 126.921 126.921 124.005 2.916 RESID 7 (A): HA 4.344 4.344 4.684 -0.340 RESID 7 (A): CA 52.428 52.428 51.784 0.644 RESID 7 (A): CB 19.240 19.240 18.599 0.641 RESID 7 (A): H 8.190 8.190 7.850 0.340 RESID 8 (K): N 121.357 121.357 119.465 1.892 RESID 8 (K): HA 4.265 4.265 4.096 0.169 RESID 8 (K): CA 56.433 56.433 58.182 -1.749 RESID 8 (K): CB 32.935 32.935 32.505 0.430 RESID 8 (K): H 8.248 8.248 7.746 0.502 RESID 9 (K): N 123.451 123.451 115.847 7.604 RESID 9 (K): HA 4.265 4.265 4.338 -0.073 RESID 9 (K): CA 56.433 56.433 56.341 0.092 RESID 9 (K): CB 32.948 32.948 32.125 0.823 RESID 9 (K): H 8.306 8.306 7.895 0.411 RESID 10 (L): N 124.445 124.445 115.084 9.361 RESID 10 (L): HA 4.344 4.344 4.242 0.102 RESID 10 (L): CA 55.111 55.111 56.317 -1.206 RESID 10 (L): CB 42.224 42.224 41.530 0.694 RESID 10 (L): H 8.333 8.333 7.953 0.380 RESID 11 (E): N 122.625 122.625 119.906 2.719 RESID 11 (E): HA 4.286 4.286 4.148 0.138 RESID 11 (E): CA 58.417 58.417 57.328 1.089 RESID 11 (E): CB 30.397 30.397 30.039 0.358 RESID 11 (E): H 8.443 8.443 8.325 0.118 RESID 12 (N): N 120.430 120.430 120.226 0.204 RESID 12 (N): HA 4.770 4.770 4.815 -0.045 RESID 12 (N): CA 53.552 53.552 52.842 0.710 RESID 12 (N): CB 38.839 38.839 38.665 0.174 RESID 12 (N): H 8.542 8.542 8.638 -0.096 RESID 13 (S): N 116.797 116.797 114.090 2.707 RESID 13 (S): HA 4.438 4.438 4.497 -0.059 RESID 13 (S): CA 58.447 58.447 58.242 0.205 RESID 13 (S): CB 63.701 63.701 64.292 -0.591 RESID 13 (S): H 8.333 8.333 7.506 0.827 RESID 14 (A): N 125.821 125.821 122.899 2.922 RESID 14 (A): HA 4.297 4.297 4.188 0.109 RESID 14 (A): CA 52.728 52.728 53.739 -1.011 RESID 14 (A): CB 18.923 18.923 18.304 0.619 RESID 14 (A): H 8.258 8.258 8.422 -0.164 RESID 15 (K): N 120.251 120.251 115.905 4.346 RESID 15 (K): HA 4.265 4.265 4.363 -0.098 RESID 15 (K): CA 56.433 56.433 56.961 -0.528 RESID 15 (K): CB 32.935 32.935 32.748 0.187 RESID 15 (K): H 8.123 8.123 8.064 0.059 RESID 16 (K): N 122.812 122.812 121.421 1.391 RESID 16 (K): HA 4.265 4.265 4.302 -0.037 RESID 16 (K): CA 56.433 56.433 57.752 -1.319 RESID 16 (K): CB 32.944 32.944 31.731 1.213 RESID 16 (K): H 8.215 8.215 8.335 -0.120 RESID 17 (R): N 123.095 123.095 116.986 6.109 RESID 17 (R): HA 4.315 4.315 4.134 0.181 RESID 17 (R): CA 56.807 56.807 58.785 -1.978 RESID 17 (R): CB 30.788 30.788 29.626 1.162 RESID 17 (R): H 8.393 8.393 8.188 0.205 RESID 18 (I): N 122.717 122.717 114.510 8.207 RESID 18 (I): HA 4.169 4.169 4.211 -0.042 RESID 18 (I): CA 61.379 61.379 62.614 -1.235 RESID 18 (I): CB 38.810 38.810 38.101 0.709 RESID 18 (I): H 8.256 8.256 7.557 0.699 RESID 19 (S): N 119.218 119.218 116.574 2.644 RESID 19 (S): HA 4.443 4.443 4.157 0.286 RESID 19 (S): CA 58.458 58.458 61.304 -2.846 RESID 19 (S): CB 63.668 63.668 62.831 0.837 RESID 19 (S): H 8.332 8.332 7.868 0.464 RESID 20 (E): N 123.197 123.197 120.784 2.413 RESID 20 (E): HA 4.286 4.286 4.266 0.020 RESID 20 (E): CA 58.417 58.417 58.693 -0.276 RESID 20 (E): CB 30.430 30.430 29.962 0.468 RESID 20 (E): H 8.419 8.419 8.087 0.332 RESID 21 (G): N 109.576 109.576 107.773 1.803 RESID 21 (G): CA 45.334 45.334 46.362 -1.028 RESID 21 (G): H 8.369 8.369 7.705 0.664 RESID 22 (I): N 120.245 120.245 121.401 -1.156 RESID 22 (I): HA 4.159 4.159 3.905 0.254 RESID 22 (I): CA 61.113 61.113 62.980 -1.867 RESID 22 (I): CB 38.810 38.810 37.983 0.827 RESID 22 (I): H 7.911 7.911 8.652 -0.741 RESID 23 (A): N 128.416 128.416 122.241 6.175 RESID 23 (A): HA 4.344 4.344 4.118 0.226 RESID 23 (A): CA 52.428 52.428 55.070 -2.642 RESID 23 (A): CB 19.106 19.106 18.145 0.961 RESID 23 (A): H 8.357 8.357 7.853 0.504 RESID 24 (I): N 120.810 120.810 114.218 6.592 RESID 24 (I): HA 4.123 4.123 4.057 0.066 RESID 24 (I): CA 61.072 61.072 63.576 -2.504 RESID 24 (I): CB 38.810 38.810 37.856 0.954 RESID 24 (I): H 8.073 8.073 7.353 0.720 RESID 25 (A): N 128.412 128.412 122.644 5.768 RESID 25 (A): HA 4.344 4.344 4.049 0.295 RESID 25 (A): CA 52.428 52.428 55.073 -2.645 RESID 25 (A): CB 19.090 19.090 18.553 0.537 RESID 25 (A): H 8.320 8.320 7.860 0.460 RESID 26 (I): N 120.896 120.896 116.859 4.037 RESID 26 (I): HA 4.123 4.123 3.876 0.247 RESID 26 (I): CA 61.072 61.072 63.582 -2.510 RESID 26 (I): CB 38.810 38.810 38.097 0.713 RESID 26 (I): H 8.157 8.157 7.628 0.529 RESID 27 (Q): N 125.104 125.104 122.553 2.551 RESID 27 (Q): HA 4.342 4.342 4.135 0.207 RESID 27 (Q): CA 56.112 56.112 58.018 -1.906 RESID 27 (Q): CB 29.333 29.333 28.727 0.605 RESID 27 (Q): H 8.497 8.497 7.987 0.510 RESID 28 (G): N 111.121 111.121 104.721 6.400 RESID 28 (G): CA 45.176 45.176 44.560 0.616 RESID 28 (G): H 8.495 8.495 7.641 0.854 RESID 29 (G): N 108.917 108.917 109.958 -1.041 RESID 29 (G): CA 44.477 44.477 45.825 -1.349 RESID 29 (G): H 8.135 8.135 7.674 0.461 RESID 30 (P): HA 4.427 4.427 4.392 0.035 RESID 30 (P): CA 63.425 63.425 63.426 -0.001 RESID 30 (P): CB 32.031 32.031 31.785 0.246 N HA C CA CB H RESID 3 (L): 3.551 0.105 ----- -0.518 0.339 -0.350 RESID 4 (S): 0.328 -0.243 ----- 1.419 0.660 -0.427 RESID 5 (K): -1.639 0.069 ----- -1.082 0.053 0.004 RESID 6 (T): -3.357 -0.133 ----- -1.376 0.249 -0.319 RESID 7 (A): 2.916 -0.340 ----- 0.644 0.641 0.340 RESID 8 (K): 1.892 0.169 ----- -1.749 0.430 0.502 RESID 9 (K): 7.604 -0.073 ----- 0.092 0.823 0.411 RESID 10 (L): 9.361 0.102 ----- -1.206 0.694 0.380 RESID 11 (E): 2.719 0.138 ----- 1.089 0.358 0.118 RESID 12 (N): 0.204 -0.045 ----- 0.710 0.174 -0.096 RESID 13 (S): 2.707 -0.059 ----- 0.205 -0.591 0.827 RESID 14 (A): 2.922 0.109 ----- -1.011 0.619 -0.164 RESID 15 (K): 4.346 -0.098 ----- -0.528 0.187 0.059 RESID 16 (K): 1.391 -0.037 ----- -1.319 1.213 -0.120 RESID 17 (R): 6.109 0.181 ----- -1.978 1.162 0.205 RESID 18 (I): 8.207 -0.042 ----- -1.235 0.709 0.699 RESID 19 (S): 2.644 0.286 ----- -2.846 0.837 0.464 RESID 20 (E): 2.413 0.020 ----- -0.276 0.468 0.332 RESID 21 (G): 1.803 ----- ----- -1.028 ----- 0.664 RESID 22 (I): -1.156 0.254 ----- -1.867 0.827 -0.741 RESID 23 (A): 6.175 0.226 ----- -2.642 0.961 0.504 RESID 24 (I): 6.592 0.066 ----- -2.504 0.954 0.720 RESID 25 (A): 5.768 0.295 ----- -2.645 0.537 0.460 RESID 26 (I): 4.037 0.247 ----- -2.510 0.713 0.529 RESID 27 (Q): 2.551 0.207 ----- -1.906 0.605 0.510 RESID 28 (G): 6.400 ----- ----- 0.616 ----- 0.854 RESID 29 (G): -1.041 ----- ----- -1.349 ----- 0.461 RESID 30 (P): ----- 0.035 ----- -0.001 0.246 ----- DATA CS_STAT_INFO N RMS: 4.431 ppm Count: 27 Average Difference: -3.165 +/- 3.160 ppm DATA CS_STAT_INFO HA RMS: 0.183 ppm Count: 32 Average Difference: -0.012 +/- 0.186 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.525 ppm Count: 29 Average Difference: 0.878 +/- 1.269 ppm DATA CS_STAT_INFO CB RMS: 0.665 ppm Count: 26 Average Difference: -0.515 +/- 0.429 ppm DATA CS_STAT_INFO HN RMS: 0.477 ppm Count: 27 Average Difference: -0.253 +/- 0.413 ppm