For BMRB entry 25935: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.290 4.290 4.116 0.174 RESID 2 (T): C 174.565 174.565 173.652 0.913 RESID 2 (T): CA 62.413 62.413 62.035 0.378 RESID 2 (T): CB 69.752 69.752 69.429 0.323 RESID 3 (N): N 120.932 120.932 122.514 -1.582 RESID 3 (N): HA 4.762 4.762 4.684 0.078 RESID 3 (N): C 175.242 175.242 174.527 0.715 RESID 3 (N): CA 53.218 53.218 52.851 0.367 RESID 3 (N): CB 38.850 38.850 38.736 0.114 RESID 3 (N): H 8.656 8.656 8.374 0.282 RESID 4 (S): N 116.478 116.478 113.467 3.011 RESID 4 (S): HA 4.416 4.416 4.271 0.145 RESID 4 (S): C 174.898 174.898 174.179 0.719 RESID 4 (S): CA 58.770 58.770 58.880 -0.110 RESID 4 (S): CB 63.814 63.814 62.480 1.334 RESID 4 (S): H 8.245 8.245 8.155 0.090 RESID 5 (R): N 123.273 123.273 122.869 0.404 RESID 5 (R): HA 4.216 4.216 4.065 0.151 RESID 5 (R): C 176.918 176.918 176.729 0.189 RESID 5 (R): CA 57.083 57.083 57.537 -0.454 RESID 5 (R): CB 30.485 30.485 30.143 0.342 RESID 5 (R): H 8.611 8.611 8.479 0.132 RESID 6 (R): N 120.420 120.420 119.261 1.159 RESID 6 (R): HA 4.199 4.199 3.939 0.260 RESID 6 (R): C 176.284 176.284 174.894 1.390 RESID 6 (R): CA 56.935 56.935 56.179 0.756 RESID 6 (R): CB 30.580 30.580 29.654 0.926 RESID 6 (R): H 8.390 8.390 8.125 0.265 RESID 7 (N): N 118.850 118.850 118.858 -0.008 RESID 7 (N): HA 4.567 4.567 4.435 0.132 RESID 7 (N): C 176.918 176.918 175.743 1.175 RESID 7 (N): CA 53.890 53.890 53.285 0.605 RESID 7 (N): CB 38.850 38.850 38.105 0.745 RESID 7 (N): H 8.276 8.276 8.665 -0.389 RESID 8 (R): N 120.455 120.455 119.734 0.721 RESID 8 (R): HA 4.270 4.270 4.110 0.160 RESID 8 (R): C 177.672 177.672 176.688 0.984 RESID 8 (R): CA 57.250 57.250 58.242 -0.993 RESID 8 (R): CB 30.502 30.502 30.418 0.085 RESID 8 (R): H 8.386 8.386 8.261 0.125 RESID 9 (L): N 120.068 120.068 118.739 1.329 RESID 9 (L): HA 4.250 4.250 4.330 -0.080 RESID 9 (L): C 177.355 177.355 175.395 1.960 RESID 9 (L): CA 56.412 56.412 54.473 1.939 RESID 9 (L): CB 42.210 42.210 42.272 -0.062 RESID 9 (L): H 8.205 8.205 7.833 0.372 RESID 10 (L): N 118.045 118.045 120.236 -2.191 RESID 10 (L): HA 4.310 4.310 3.946 0.364 RESID 10 (L): C 176.120 176.120 176.020 0.100 RESID 10 (L): CA 55.151 55.151 55.708 -0.557 RESID 10 (L): CB 42.570 42.570 41.302 1.268 RESID 10 (L): H 7.945 7.945 8.345 -0.400 RESID 11 (Q): N 118.650 118.650 123.995 -5.345 RESID 11 (Q): HA 4.369 4.369 4.026 0.343 RESID 11 (Q): C 175.954 175.954 174.661 1.293 RESID 11 (Q): CA 56.019 56.019 55.921 0.098 RESID 11 (Q): CB 29.383 29.383 28.828 0.555 RESID 11 (Q): H 7.930 7.930 8.805 -0.875 RESID 12 (S): N 115.913 115.913 114.868 1.045 RESID 12 (S): HA 4.365 4.365 4.172 0.193 RESID 12 (S): C 174.724 174.724 173.521 1.203 RESID 12 (S): CA 58.916 58.916 58.342 0.574 RESID 12 (S): CB 64.111 64.111 63.318 0.793 RESID 12 (S): H 7.998 7.998 8.399 -0.401 RESID 13 (D): N 122.250 122.250 121.583 0.667 RESID 13 (D): HA 4.521 4.521 4.552 -0.031 RESID 13 (D): CA 54.995 54.995 53.300 1.695 RESID 13 (D): CB 40.779 40.779 41.330 -0.551 RESID 13 (D): H 8.541 8.541 8.264 0.277 RESID 14 (Y): N 118.956 118.956 121.153 -2.197 RESID 14 (Y): HA 4.375 4.375 4.185 0.190 RESID 14 (Y): C 176.120 176.120 175.942 0.178 RESID 14 (Y): CA 59.334 59.334 59.386 -0.052 RESID 14 (Y): CB 38.720 38.720 38.593 0.127 RESID 14 (Y): H 7.929 7.929 8.437 -0.508 RESID 15 (M): N 117.315 117.315 118.714 -1.399 RESID 15 (M): HA 4.490 4.490 4.093 0.397 RESID 15 (M): C 175.943 175.943 174.390 1.553 RESID 15 (M): CA 55.544 55.544 55.328 0.216 RESID 15 (M): CB 32.070 32.070 30.616 1.454 RESID 15 (M): H 7.882 7.882 8.087 -0.205 RESID 16 (N): N 117.761 117.761 120.085 -2.324 RESID 16 (N): HA 4.649 4.649 4.502 0.147 RESID 16 (N): C 175.024 175.024 176.772 -1.748 RESID 16 (N): CA 53.301 53.301 55.519 -2.218 RESID 16 (N): CB 38.811 38.811 39.176 -0.365 RESID 16 (N): H 7.981 7.981 8.495 -0.514 RESID 17 (M): N 119.840 119.840 117.851 1.989 RESID 17 (M): HA 4.434 4.434 4.123 0.311 RESID 17 (M): C 175.477 175.477 175.509 -0.032 RESID 17 (M): CA 55.609 55.609 57.622 -2.013 RESID 17 (M): CB 33.275 33.275 31.706 1.569 RESID 17 (M): H 8.108 8.108 8.818 -0.710 RESID 18 (T): N 115.771 115.771 113.751 2.020 RESID 18 (T): HA 4.544 4.544 4.516 0.028 RESID 18 (T): CA 60.036 60.036 59.607 0.429 RESID 18 (T): CB 69.708 69.708 70.486 -0.778 RESID 18 (T): H 8.022 8.022 7.600 0.422 RESID 19 (P): HA 4.440 4.440 4.520 -0.080 RESID 19 (P): C 176.275 176.275 176.463 -0.188 RESID 19 (P): CA 63.231 63.231 62.596 0.635 RESID 19 (P): CB 32.080 32.080 32.380 -0.299 RESID 20 (R): N 120.637 120.637 123.350 -2.713 RESID 20 (R): HA 4.358 4.358 3.987 0.371 RESID 20 (R): C 175.644 175.644 175.997 -0.353 RESID 20 (R): CA 55.855 55.855 56.695 -0.840 RESID 20 (R): CB 30.748 30.748 30.101 0.647 RESID 20 (R): H 8.309 8.309 8.423 -0.114 RESID 21 (R): N 121.798 121.798 121.926 -0.128 RESID 21 (R): HA 4.530 4.530 4.190 0.340 RESID 21 (R): CA 53.816 53.816 54.790 -0.974 RESID 21 (R): CB 30.294 30.294 29.232 1.062 RESID 21 (R): H 8.314 8.314 8.330 -0.016 RESID 22 (P): HA 4.450 4.450 4.479 -0.029 RESID 22 (P): C 176.962 176.962 177.233 -0.271 RESID 22 (P): CA 63.255 63.255 62.714 0.541 RESID 22 (P): CB 31.931 31.931 31.889 0.042 RESID 23 (G): N 108.525 108.525 113.690 -5.165 RESID 23 (G): C 173.893 173.893 174.580 -0.687 RESID 23 (G): CA 45.500 45.500 45.419 0.081 RESID 23 (G): H 8.481 8.481 8.425 0.056 RESID 24 (L): N 120.847 120.847 120.051 0.796 RESID 24 (L): HA 4.399 4.399 4.193 0.206 RESID 24 (L): C 176.973 176.973 176.122 0.851 RESID 24 (L): CA 55.516 55.516 55.055 0.461 RESID 24 (L): CB 42.614 42.614 41.831 0.783 RESID 24 (L): H 8.176 8.176 8.134 0.042 RESID 25 (T): N 113.032 113.032 111.866 1.166 RESID 25 (T): HA 4.367 4.367 4.331 0.036 RESID 25 (T): C 174.192 174.192 174.568 -0.376 RESID 25 (T): CA 61.630 61.630 62.041 -0.410 RESID 25 (T): CB 69.972 69.972 69.582 0.390 RESID 25 (T): H 8.033 8.033 7.772 0.261 RESID 26 (R): N 122.940 122.940 122.137 0.803 RESID 26 (R): HA 4.361 4.361 4.065 0.296 RESID 26 (R): C 175.766 175.766 174.728 1.038 RESID 26 (R): CA 55.871 55.871 56.782 -0.911 RESID 26 (R): CB 31.030 31.030 30.315 0.715 RESID 26 (R): H 8.328 8.328 8.222 0.106 RESID 27 (K): N 123.374 123.374 118.440 4.934 RESID 27 (K): HA 4.547 4.547 4.130 0.417 RESID 27 (K): CA 54.209 54.209 56.263 -2.054 RESID 27 (K): CB 32.455 32.455 31.969 0.486 RESID 27 (K): H 8.368 8.368 8.424 -0.056 RESID 28 (P): HA 4.325 4.325 4.536 -0.211 RESID 28 (P): C 176.220 176.220 176.141 0.079 RESID 28 (P): CA 63.166 63.166 62.636 0.529 RESID 28 (P): CB 32.013 32.013 32.464 -0.451 RESID 29 (Y): N 119.698 119.698 122.191 -2.493 RESID 29 (Y): HA 4.438 4.438 4.345 0.093 RESID 29 (Y): C 174.901 174.901 175.407 -0.506 RESID 29 (Y): CA 57.951 57.951 59.413 -1.462 RESID 29 (Y): CB 38.720 38.720 38.641 0.079 RESID 29 (Y): H 8.102 8.102 8.334 -0.232 RESID 30 (Q): N 123.695 123.695 117.606 6.089 RESID 30 (Q): HA 4.542 4.542 4.191 0.351 RESID 30 (Q): CA 53.098 53.098 56.512 -3.414 RESID 30 (Q): CB 29.669 29.669 26.909 2.760 RESID 30 (Q): H 7.978 7.978 8.295 -0.317 RESID 31 (P): HA 4.283 4.283 4.420 -0.137 RESID 31 (P): C 176.220 176.220 175.939 0.281 RESID 31 (P): CA 63.100 63.100 64.358 -1.258 RESID 31 (P): CB 31.950 31.950 31.744 0.206 RESID 32 (Y): N 119.592 119.592 115.006 4.586 RESID 32 (Y): HA 4.493 4.493 4.284 0.209 RESID 32 (Y): C 174.746 174.746 173.874 0.872 RESID 32 (Y): CA 57.854 57.854 57.344 0.510 RESID 32 (Y): CB 38.684 38.684 36.919 1.764 RESID 32 (Y): H 8.095 8.095 7.953 0.142 RESID 33 (A): N 127.154 127.154 128.421 -1.267 RESID 33 (A): HA 4.515 4.515 4.375 0.140 RESID 33 (A): CA 50.249 50.249 50.345 -0.096 RESID 33 (A): CB 18.790 18.790 19.734 -0.944 RESID 33 (A): H 7.984 7.984 8.216 -0.232 RESID 34 (P): HA 4.321 4.321 4.363 -0.042 RESID 34 (P): C 176.641 176.641 176.111 0.530 RESID 34 (P): CA 63.002 63.002 63.475 -0.473 RESID 34 (P): CB 32.080 32.080 31.844 0.236 RESID 35 (A): N 123.287 123.287 127.443 -4.156 RESID 35 (A): HA 4.245 4.245 4.373 -0.128 RESID 35 (A): C 177.827 177.827 177.038 0.789 RESID 35 (A): CA 52.564 52.564 52.177 0.387 RESID 35 (A): CB 19.166 19.166 19.856 -0.690 RESID 35 (A): H 8.301 8.301 8.410 -0.109 RESID 36 (R): N 119.435 119.435 120.275 -0.840 RESID 36 (R): HA 4.216 4.216 4.143 0.073 RESID 36 (R): C 175.754 175.754 175.105 0.649 RESID 36 (R): CA 56.124 56.124 55.769 0.355 RESID 36 (R): CB 30.666 30.666 29.965 0.701 RESID 36 (R): H 8.175 8.175 8.502 -0.327 RESID 37 (D): N 120.525 120.525 121.135 -0.610 RESID 37 (D): HA 4.564 4.564 4.529 0.035 RESID 37 (D): C 176.142 176.142 177.006 -0.864 RESID 37 (D): CA 54.205 54.205 55.464 -1.259 RESID 37 (D): CB 41.090 41.090 41.255 -0.165 RESID 37 (D): H 8.183 8.183 8.410 -0.227 RESID 38 (F): N 120.877 120.877 116.603 4.274 RESID 38 (F): HA 4.504 4.504 4.475 0.029 RESID 38 (F): C 175.788 175.788 173.594 2.194 RESID 38 (F): CA 58.372 58.372 58.351 0.021 RESID 38 (F): CB 39.298 39.298 40.241 -0.943 RESID 38 (F): H 8.157 8.157 7.793 0.364 RESID 39 (A): N 123.938 123.938 122.375 1.563 RESID 39 (A): HA 4.205 4.205 4.017 0.188 RESID 39 (A): C 177.328 177.328 177.608 -0.280 RESID 39 (A): CA 52.875 52.875 52.889 -0.014 RESID 39 (A): CB 19.056 19.056 16.812 2.244 RESID 39 (A): H 8.124 8.124 8.237 -0.113 RESID 40 (A): N 121.465 121.465 120.541 0.924 RESID 40 (A): HA 4.203 4.203 4.019 0.184 RESID 40 (A): C 177.217 177.217 176.835 0.382 RESID 40 (A): CA 52.520 52.520 52.622 -0.102 RESID 40 (A): CB 19.056 19.056 17.480 1.576 RESID 40 (A): H 7.882 7.882 8.527 -0.645 RESID 41 (Y): N 119.040 119.040 115.673 3.367 RESID 41 (Y): HA 4.490 4.490 4.135 0.355 RESID 41 (Y): C 174.912 174.912 175.290 -0.378 RESID 41 (Y): CA 57.851 57.851 59.176 -1.325 RESID 41 (Y): CB 38.725 38.725 37.273 1.452 RESID 41 (Y): H 7.929 7.929 8.587 -0.658 RESID 42 (R): N 124.965 124.965 120.033 4.932 RESID 42 (R): HA 4.530 4.530 4.038 0.492 RESID 42 (R): CA 53.187 53.187 56.532 -3.345 RESID 42 (R): CB 30.746 30.746 29.703 1.044 RESID 42 (R): H 7.855 7.855 7.497 0.358 N HA C CA CB H RESID 3 (N): -1.582 0.078 0.715 0.367 0.114 0.282 RESID 4 (S): 3.011 0.145 0.719 -0.110 1.334 0.090 RESID 5 (R): 0.404 0.151 0.189 -0.454 0.342 0.132 RESID 6 (R): 1.159 0.260 1.390 0.756 0.926 0.265 RESID 7 (N): -0.008 0.132 1.175 0.605 0.745 -0.389 RESID 8 (R): 0.721 0.160 0.984 -0.993 0.085 0.125 RESID 9 (L): 1.329 -0.080 1.960 1.939 -0.062 0.372 RESID 10 (L): -2.191 0.364 0.100 -0.557 1.268 -0.400 RESID 11 (Q): -5.345 0.343 1.293 0.098 0.555 -0.875 RESID 12 (S): 1.045 0.193 1.203 0.574 0.793 -0.401 RESID 13 (D): 0.667 -0.031 ----- 1.695 -0.551 0.277 RESID 14 (Y): -2.197 0.190 0.178 -0.052 0.127 -0.508 RESID 15 (M): -1.399 0.397 1.553 0.216 1.454 -0.205 RESID 16 (N): -2.324 0.147 -1.748 -2.218 -0.365 -0.514 RESID 17 (M): 1.989 0.311 -0.032 -2.013 1.569 -0.710 RESID 18 (T): 2.020 0.028 ----- 0.429 -0.778 0.422 RESID 19 (P): ----- -0.080 -0.188 0.635 -0.299 ----- RESID 20 (R): -2.713 0.371 -0.353 -0.840 0.647 -0.114 RESID 21 (R): -0.128 0.340 ----- -0.974 1.062 -0.016 RESID 22 (P): ----- -0.029 -0.271 0.541 0.042 ----- RESID 23 (G): -5.165 ----- -0.687 0.081 ----- 0.056 RESID 24 (L): 0.796 0.206 0.851 0.461 0.783 0.042 RESID 25 (T): 1.166 0.036 -0.376 -0.410 0.390 0.261 RESID 26 (R): 0.803 0.296 1.038 -0.911 0.715 0.106 RESID 27 (K): 4.934 0.417 ----- -2.054 0.486 -0.056 RESID 28 (P): ----- -0.211 0.079 0.529 -0.451 ----- RESID 29 (Y): -2.493 0.093 -0.506 -1.462 0.079 -0.232 RESID 30 (Q): 6.089 0.351 ----- -3.414 2.760 -0.317 RESID 31 (P): ----- -0.137 0.281 -1.258 0.206 ----- RESID 32 (Y): 4.586 0.209 0.872 0.510 1.764 0.142 RESID 33 (A): -1.267 0.140 ----- -0.096 -0.944 -0.232 RESID 34 (P): ----- -0.042 0.530 -0.473 0.236 ----- RESID 35 (A): -4.156 -0.128 0.789 0.387 -0.690 -0.109 RESID 36 (R): -0.840 0.073 0.649 0.355 0.701 -0.327 RESID 37 (D): -0.610 0.035 -0.864 -1.259 -0.165 -0.227 RESID 38 (F): 4.274 0.029 2.194 0.021 -0.943 0.364 RESID 39 (A): 1.563 0.188 -0.280 -0.014 2.244 -0.113 RESID 40 (A): 0.924 0.184 0.382 -0.102 1.576 -0.645 RESID 41 (Y): 3.367 0.355 -0.378 -1.325 1.452 -0.658 RESID 42 (R): 4.932 0.492 ----- -3.345 1.044 0.358 DATA CS_STAT_INFO N RMS: 2.793 ppm Count: 35 Average Difference: -0.382 +/- 2.807 ppm DATA CS_STAT_INFO HA RMS: 0.237 ppm Count: 42 Average Difference: -0.164 +/- 0.173 ppm DATA CS_STAT_INFO C RMS: 0.934 ppm Count: 34 Average Difference: -0.422 +/- 0.846 ppm DATA CS_STAT_INFO CA RMS: 1.186 ppm Count: 41 Average Difference: 0.336 +/- 1.152 ppm DATA CS_STAT_INFO CB RMS: 0.991 ppm Count: 40 Average Difference: -0.514 +/- 0.858 ppm DATA CS_STAT_INFO HN RMS: 0.359 ppm Count: 35 Average Difference: 0.107 +/- 0.348 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.290 4.290 3.946 0.344 RESID 2 (T): C 174.565 174.565 173.694 0.871 RESID 2 (T): CA 62.413 62.413 62.416 -0.003 RESID 2 (T): CB 69.752 69.752 68.857 0.895 RESID 3 (N): N 120.932 120.932 119.586 1.346 RESID 3 (N): HA 4.762 4.762 4.415 0.347 RESID 3 (N): C 175.242 175.242 174.907 0.335 RESID 3 (N): CA 53.218 53.218 53.820 -0.602 RESID 3 (N): CB 38.850 38.850 38.697 0.153 RESID 3 (N): H 8.656 8.656 8.499 0.157 RESID 4 (S): N 116.478 116.478 113.365 3.113 RESID 4 (S): HA 4.416 4.416 4.121 0.295 RESID 4 (S): C 174.898 174.898 173.996 0.902 RESID 4 (S): CA 58.770 58.770 59.364 -0.594 RESID 4 (S): CB 63.814 63.814 63.051 0.763 RESID 4 (S): H 8.245 8.245 8.589 -0.344 RESID 5 (R): N 123.273 123.273 121.607 1.666 RESID 5 (R): HA 4.216 4.216 4.124 0.092 RESID 5 (R): C 176.918 176.918 176.773 0.145 RESID 5 (R): CA 57.083 57.083 57.705 -0.622 RESID 5 (R): CB 30.485 30.485 30.297 0.188 RESID 5 (R): H 8.611 8.611 8.202 0.409 RESID 6 (R): N 120.420 120.420 121.064 -0.644 RESID 6 (R): HA 4.199 4.199 3.917 0.282 RESID 6 (R): C 176.284 176.284 174.609 1.675 RESID 6 (R): CA 56.935 56.935 56.284 0.651 RESID 6 (R): CB 30.580 30.580 29.843 0.737 RESID 6 (R): H 8.390 8.390 8.287 0.103 RESID 7 (N): N 118.850 118.850 120.661 -1.811 RESID 7 (N): HA 4.567 4.567 4.511 0.056 RESID 7 (N): C 176.918 176.918 175.292 1.626 RESID 7 (N): CA 53.890 53.890 53.269 0.621 RESID 7 (N): CB 38.850 38.850 38.362 0.487 RESID 7 (N): H 8.276 8.276 8.721 -0.445 RESID 8 (R): N 120.455 120.455 122.138 -1.683 RESID 8 (R): HA 4.270 4.270 4.118 0.152 RESID 8 (R): C 177.672 177.672 176.638 1.034 RESID 8 (R): CA 57.250 57.250 58.054 -0.804 RESID 8 (R): CB 30.502 30.502 30.507 -0.005 RESID 8 (R): H 8.386 8.386 8.380 0.006 RESID 9 (L): N 120.068 120.068 119.166 0.902 RESID 9 (L): HA 4.250 4.250 4.429 -0.179 RESID 9 (L): C 177.355 177.355 175.409 1.946 RESID 9 (L): CA 56.412 56.412 54.346 2.066 RESID 9 (L): CB 42.210 42.210 42.358 -0.148 RESID 9 (L): H 8.205 8.205 8.021 0.184 RESID 10 (L): N 118.045 118.045 119.910 -1.865 RESID 10 (L): HA 4.310 4.310 3.943 0.367 RESID 10 (L): C 176.120 176.120 176.260 -0.140 RESID 10 (L): CA 55.151 55.151 55.550 -0.399 RESID 10 (L): CB 42.570 42.570 40.864 1.706 RESID 10 (L): H 7.945 7.945 8.094 -0.149 RESID 11 (Q): N 118.650 118.650 124.838 -6.188 RESID 11 (Q): HA 4.369 4.369 4.008 0.361 RESID 11 (Q): C 175.954 175.954 174.675 1.279 RESID 11 (Q): CA 56.019 56.019 56.161 -0.142 RESID 11 (Q): CB 29.383 29.383 28.927 0.456 RESID 11 (Q): H 7.930 7.930 8.825 -0.895 RESID 12 (S): N 115.913 115.913 115.074 0.839 RESID 12 (S): HA 4.365 4.365 4.195 0.170 RESID 12 (S): C 174.724 174.724 173.290 1.434 RESID 12 (S): CA 58.916 58.916 58.364 0.552 RESID 12 (S): CB 64.111 64.111 63.404 0.707 RESID 12 (S): H 7.998 7.998 8.385 -0.387 RESID 13 (D): N 122.250 122.250 121.817 0.433 RESID 13 (D): HA 4.521 4.521 4.617 -0.096 RESID 13 (D): CA 54.995 54.995 53.013 1.982 RESID 13 (D): CB 40.779 40.779 41.333 -0.554 RESID 13 (D): H 8.541 8.541 8.241 0.300 RESID 14 (Y): N 118.956 118.956 120.929 -1.973 RESID 14 (Y): HA 4.375 4.375 4.164 0.211 RESID 14 (Y): C 176.120 176.120 176.014 0.106 RESID 14 (Y): CA 59.334 59.334 59.685 -0.351 RESID 14 (Y): CB 38.720 38.720 38.570 0.150 RESID 14 (Y): H 7.929 7.929 8.435 -0.506 RESID 15 (M): N 117.315 117.315 118.294 -0.979 RESID 15 (M): HA 4.490 4.490 4.099 0.391 RESID 15 (M): C 175.943 175.943 174.438 1.505 RESID 15 (M): CA 55.544 55.544 55.368 0.176 RESID 15 (M): CB 32.070 32.070 30.622 1.448 RESID 15 (M): H 7.882 7.882 8.156 -0.274 RESID 16 (N): N 117.761 117.761 119.784 -2.023 RESID 16 (N): HA 4.649 4.649 4.553 0.096 RESID 16 (N): C 175.024 175.024 176.796 -1.772 RESID 16 (N): CA 53.301 53.301 55.574 -2.273 RESID 16 (N): CB 38.811 38.811 39.186 -0.375 RESID 16 (N): H 7.981 7.981 8.483 -0.502 RESID 17 (M): N 119.840 119.840 117.655 2.185 RESID 17 (M): HA 4.434 4.434 4.105 0.329 RESID 17 (M): C 175.477 175.477 175.603 -0.126 RESID 17 (M): CA 55.609 55.609 57.852 -2.243 RESID 17 (M): CB 33.275 33.275 31.698 1.577 RESID 17 (M): H 8.108 8.108 8.845 -0.737 RESID 18 (T): N 115.771 115.771 113.495 2.276 RESID 18 (T): HA 4.544 4.544 4.503 0.041 RESID 18 (T): CA 60.036 60.036 59.683 0.353 RESID 18 (T): CB 69.708 69.708 70.365 -0.657 RESID 18 (T): H 8.022 8.022 7.833 0.189 RESID 19 (P): HA 4.440 4.440 4.648 -0.208 RESID 19 (P): C 176.275 176.275 176.731 -0.456 RESID 19 (P): CA 63.231 63.231 62.557 0.674 RESID 19 (P): CB 32.080 32.080 32.485 -0.405 RESID 20 (R): N 120.637 120.637 121.159 -0.522 RESID 20 (R): HA 4.358 4.358 4.043 0.315 RESID 20 (R): C 175.644 175.644 175.617 0.027 RESID 20 (R): CA 55.855 55.855 57.142 -1.287 RESID 20 (R): CB 30.748 30.748 30.258 0.490 RESID 20 (R): H 8.309 8.309 8.329 -0.020 RESID 21 (R): N 121.798 121.798 122.710 -0.912 RESID 21 (R): HA 4.530 4.530 4.505 0.025 RESID 21 (R): CA 53.816 53.816 53.033 0.783 RESID 21 (R): CB 30.294 30.294 29.415 0.879 RESID 21 (R): H 8.314 8.314 8.201 0.113 RESID 22 (P): HA 4.450 4.450 4.440 0.010 RESID 22 (P): C 176.962 176.962 177.056 -0.094 RESID 22 (P): CA 63.255 63.255 62.851 0.404 RESID 22 (P): CB 31.931 31.931 32.320 -0.389 RESID 23 (G): N 108.525 108.525 109.353 -0.828 RESID 23 (G): C 173.893 173.893 173.884 0.009 RESID 23 (G): CA 45.500 45.500 45.388 0.112 RESID 23 (G): H 8.481 8.481 8.565 -0.084 RESID 24 (L): N 120.847 120.847 123.836 -2.989 RESID 24 (L): HA 4.399 4.399 4.426 -0.027 RESID 24 (L): C 176.973 176.973 175.752 1.221 RESID 24 (L): CA 55.516 55.516 55.280 0.236 RESID 24 (L): CB 42.614 42.614 42.813 -0.199 RESID 24 (L): H 8.176 8.176 8.310 -0.134 RESID 25 (T): N 113.032 113.032 113.289 -0.257 RESID 25 (T): HA 4.367 4.367 4.565 -0.198 RESID 25 (T): C 174.192 174.192 173.855 0.337 RESID 25 (T): CA 61.630 61.630 61.997 -0.367 RESID 25 (T): CB 69.972 69.972 69.564 0.408 RESID 25 (T): H 8.033 8.033 7.724 0.309 RESID 26 (R): N 122.940 122.940 122.050 0.890 RESID 26 (R): HA 4.361 4.361 3.983 0.378 RESID 26 (R): C 175.766 175.766 175.305 0.461 RESID 26 (R): CA 55.871 55.871 56.429 -0.558 RESID 26 (R): CB 31.030 31.030 27.940 3.090 RESID 26 (R): H 8.328 8.328 8.465 -0.137 RESID 27 (K): N 123.374 123.374 119.356 4.018 RESID 27 (K): HA 4.547 4.547 4.103 0.444 RESID 27 (K): CA 54.209 54.209 56.735 -2.526 RESID 27 (K): CB 32.455 32.455 31.878 0.577 RESID 27 (K): H 8.368 8.368 8.140 0.228 RESID 28 (P): HA 4.325 4.325 4.119 0.206 RESID 28 (P): C 176.220 176.220 174.942 1.278 RESID 28 (P): CA 63.166 63.166 62.508 0.658 RESID 28 (P): CB 32.013 32.013 30.488 1.525 RESID 29 (Y): N 119.698 119.698 116.124 3.574 RESID 29 (Y): HA 4.438 4.438 4.094 0.344 RESID 29 (Y): C 174.901 174.901 175.498 -0.597 RESID 29 (Y): CA 57.951 57.951 56.732 1.219 RESID 29 (Y): CB 38.720 38.720 36.318 2.402 RESID 29 (Y): H 8.102 8.102 7.742 0.360 RESID 30 (Q): N 123.695 123.695 120.419 3.276 RESID 30 (Q): HA 4.542 4.542 4.072 0.470 RESID 30 (Q): CA 53.098 53.098 55.977 -2.879 RESID 30 (Q): CB 29.669 29.669 27.304 2.365 RESID 30 (Q): H 7.978 7.978 8.788 -0.810 RESID 31 (P): HA 4.283 4.283 4.055 0.228 RESID 31 (P): C 176.220 176.220 175.764 0.456 RESID 31 (P): CA 63.100 63.100 64.183 -1.083 RESID 31 (P): CB 31.950 31.950 31.587 0.363 RESID 32 (Y): N 119.592 119.592 114.365 5.227 RESID 32 (Y): HA 4.493 4.493 4.274 0.219 RESID 32 (Y): C 174.746 174.746 173.803 0.943 RESID 32 (Y): CA 57.854 57.854 57.422 0.432 RESID 32 (Y): CB 38.684 38.684 37.013 1.671 RESID 32 (Y): H 8.095 8.095 7.870 0.225 RESID 33 (A): N 127.154 127.154 128.216 -1.062 RESID 33 (A): HA 4.515 4.515 4.458 0.057 RESID 33 (A): CA 50.249 50.249 50.955 -0.706 RESID 33 (A): CB 18.790 18.790 19.807 -1.017 RESID 33 (A): H 7.984 7.984 8.342 -0.358 RESID 34 (P): HA 4.321 4.321 4.330 -0.009 RESID 34 (P): C 176.641 176.641 176.173 0.468 RESID 34 (P): CA 63.002 63.002 63.367 -0.365 RESID 34 (P): CB 32.080 32.080 30.987 1.093 RESID 35 (A): N 123.287 123.287 125.368 -2.081 RESID 35 (A): HA 4.245 4.245 4.298 -0.053 RESID 35 (A): C 177.827 177.827 177.228 0.599 RESID 35 (A): CA 52.564 52.564 53.161 -0.597 RESID 35 (A): CB 19.166 19.166 19.519 -0.353 RESID 35 (A): H 8.301 8.301 8.402 -0.101 RESID 36 (R): N 119.435 119.435 119.723 -0.288 RESID 36 (R): HA 4.216 4.216 3.908 0.308 RESID 36 (R): C 175.754 175.754 175.876 -0.122 RESID 36 (R): CA 56.124 56.124 55.783 0.341 RESID 36 (R): CB 30.666 30.666 28.143 2.523 RESID 36 (R): H 8.175 8.175 8.422 -0.247 RESID 37 (D): N 120.525 120.525 119.964 0.561 RESID 37 (D): HA 4.564 4.564 4.435 0.129 RESID 37 (D): C 176.142 176.142 177.106 -0.964 RESID 37 (D): CA 54.205 54.205 56.575 -2.370 RESID 37 (D): CB 41.090 41.090 41.073 0.017 RESID 37 (D): H 8.183 8.183 8.367 -0.184 RESID 38 (F): N 120.877 120.877 115.977 4.900 RESID 38 (F): HA 4.504 4.504 4.481 0.023 RESID 38 (F): C 175.788 175.788 174.166 1.622 RESID 38 (F): CA 58.372 58.372 58.408 -0.036 RESID 38 (F): CB 39.298 39.298 40.218 -0.920 RESID 38 (F): H 8.157 8.157 8.009 0.148 RESID 39 (A): N 123.938 123.938 122.461 1.477 RESID 39 (A): HA 4.205 4.205 4.004 0.201 RESID 39 (A): C 177.328 177.328 177.654 -0.326 RESID 39 (A): CA 52.875 52.875 52.566 0.309 RESID 39 (A): CB 19.056 19.056 16.661 2.395 RESID 39 (A): H 8.124 8.124 8.329 -0.205 RESID 40 (A): N 121.465 121.465 120.114 1.351 RESID 40 (A): HA 4.203 4.203 3.930 0.273 RESID 40 (A): C 177.217 177.217 176.722 0.495 RESID 40 (A): CA 52.520 52.520 52.947 -0.427 RESID 40 (A): CB 19.056 19.056 17.317 1.740 RESID 40 (A): H 7.882 7.882 8.484 -0.602 RESID 41 (Y): N 119.040 119.040 115.523 3.517 RESID 41 (Y): HA 4.490 4.490 4.047 0.443 RESID 41 (Y): C 174.912 174.912 174.841 0.071 RESID 41 (Y): CA 57.851 57.851 59.858 -2.007 RESID 41 (Y): CB 38.725 38.725 37.237 1.488 RESID 41 (Y): H 7.929 7.929 7.882 0.047 RESID 42 (R): N 124.965 124.965 120.790 4.175 RESID 42 (R): HA 4.530 4.530 4.088 0.442 RESID 42 (R): CA 53.187 53.187 56.239 -3.052 RESID 42 (R): CB 30.746 30.746 29.827 0.919 RESID 42 (R): H 7.855 7.855 7.874 -0.019 N HA C CA CB H RESID 3 (N): 1.346 0.347 0.335 -0.602 0.153 0.157 RESID 4 (S): 3.113 0.295 0.902 -0.594 0.763 -0.344 RESID 5 (R): 1.666 0.092 0.145 -0.622 0.188 0.409 RESID 6 (R): -0.644 0.282 1.675 0.651 0.737 0.103 RESID 7 (N): -1.811 0.056 1.626 0.621 0.487 -0.445 RESID 8 (R): -1.683 0.152 1.034 -0.804 -0.005 0.006 RESID 9 (L): 0.902 -0.179 1.946 2.066 -0.148 0.184 RESID 10 (L): -1.865 0.367 -0.140 -0.399 1.706 -0.149 RESID 11 (Q): -6.188 0.361 1.279 -0.142 0.456 -0.895 RESID 12 (S): 0.839 0.170 1.434 0.552 0.707 -0.387 RESID 13 (D): 0.433 -0.096 ----- 1.982 -0.554 0.300 RESID 14 (Y): -1.973 0.211 0.106 -0.351 0.150 -0.506 RESID 15 (M): -0.979 0.391 1.505 0.176 1.448 -0.274 RESID 16 (N): -2.023 0.096 -1.772 -2.273 -0.375 -0.502 RESID 17 (M): 2.185 0.329 -0.126 -2.243 1.577 -0.737 RESID 18 (T): 2.276 0.041 ----- 0.353 -0.657 0.189 RESID 19 (P): ----- -0.208 -0.456 0.674 -0.405 ----- RESID 20 (R): -0.522 0.315 0.027 -1.287 0.490 -0.020 RESID 21 (R): -0.912 0.025 ----- 0.783 0.879 0.113 RESID 22 (P): ----- 0.010 -0.094 0.404 -0.389 ----- RESID 23 (G): -0.828 ----- 0.009 0.112 ----- -0.084 RESID 24 (L): -2.989 -0.027 1.221 0.236 -0.199 -0.134 RESID 25 (T): -0.257 -0.198 0.337 -0.367 0.408 0.309 RESID 26 (R): 0.890 0.378 0.461 -0.558 3.090 -0.137 RESID 27 (K): 4.018 0.444 ----- -2.526 0.577 0.228 RESID 28 (P): ----- 0.206 1.278 0.658 1.525 ----- RESID 29 (Y): 3.574 0.344 -0.597 1.219 2.402 0.360 RESID 30 (Q): 3.276 0.470 ----- -2.879 2.365 -0.810 RESID 31 (P): ----- 0.228 0.456 -1.083 0.363 ----- RESID 32 (Y): 5.227 0.219 0.943 0.432 1.671 0.225 RESID 33 (A): -1.062 0.057 ----- -0.706 -1.017 -0.358 RESID 34 (P): ----- -0.009 0.468 -0.365 1.093 ----- RESID 35 (A): -2.081 -0.053 0.599 -0.597 -0.353 -0.101 RESID 36 (R): -0.288 0.308 -0.122 0.341 2.523 -0.247 RESID 37 (D): 0.561 0.129 -0.964 -2.370 0.017 -0.184 RESID 38 (F): 4.900 0.023 1.622 -0.036 -0.920 0.148 RESID 39 (A): 1.477 0.201 -0.326 0.309 2.395 -0.205 RESID 40 (A): 1.351 0.273 0.495 -0.427 1.740 -0.602 RESID 41 (Y): 3.517 0.443 0.071 -2.007 1.488 0.047 RESID 42 (R): 4.175 0.442 ----- -3.052 0.919 -0.019 DATA CS_STAT_INFO N RMS: 2.538 ppm Count: 35 Average Difference: -0.561 +/- 2.511 ppm DATA CS_STAT_INFO HA RMS: 0.256 ppm Count: 42 Average Difference: -0.179 +/- 0.185 ppm DATA CS_STAT_INFO C RMS: 0.952 ppm Count: 34 Average Difference: -0.478 +/- 0.835 ppm DATA CS_STAT_INFO CA RMS: 1.244 ppm Count: 41 Average Difference: 0.359 +/- 1.205 ppm DATA CS_STAT_INFO CB RMS: 1.232 ppm Count: 40 Average Difference: -0.705 +/- 1.024 ppm DATA CS_STAT_INFO HN RMS: 0.358 ppm Count: 35 Average Difference: 0.125 +/- 0.340 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.290 4.290 4.090 0.200 RESID 2 (T): C 174.565 174.565 174.080 0.485 RESID 2 (T): CA 62.413 62.413 61.926 0.487 RESID 2 (T): CB 69.752 69.752 69.520 0.232 RESID 3 (N): N 120.932 120.932 121.290 -0.358 RESID 3 (N): HA 4.762 4.762 4.582 0.180 RESID 3 (N): C 175.242 175.242 175.238 0.004 RESID 3 (N): CA 53.218 53.218 53.568 -0.350 RESID 3 (N): CB 38.850 38.850 38.567 0.283 RESID 3 (N): H 8.656 8.656 8.481 0.175 RESID 4 (S): N 116.478 116.478 114.376 2.102 RESID 4 (S): HA 4.416 4.416 4.273 0.143 RESID 4 (S): C 174.898 174.898 174.233 0.665 RESID 4 (S): CA 58.770 58.770 59.068 -0.298 RESID 4 (S): CB 63.814 63.814 62.127 1.687 RESID 4 (S): H 8.245 8.245 8.145 0.100 RESID 5 (R): N 123.273 123.273 121.496 1.777 RESID 5 (R): HA 4.216 4.216 4.058 0.158 RESID 5 (R): C 176.918 176.918 176.882 0.036 RESID 5 (R): CA 57.083 57.083 57.629 -0.546 RESID 5 (R): CB 30.485 30.485 30.147 0.338 RESID 5 (R): H 8.611 8.611 8.386 0.225 RESID 6 (R): N 120.420 120.420 119.845 0.575 RESID 6 (R): HA 4.199 4.199 4.025 0.174 RESID 6 (R): C 176.284 176.284 174.749 1.535 RESID 6 (R): CA 56.935 56.935 56.385 0.550 RESID 6 (R): CB 30.580 30.580 29.040 1.540 RESID 6 (R): H 8.390 8.390 8.267 0.123 RESID 7 (N): N 118.850 118.850 117.186 1.664 RESID 7 (N): HA 4.567 4.567 4.376 0.191 RESID 7 (N): C 176.918 176.918 175.295 1.623 RESID 7 (N): CA 53.890 53.890 53.460 0.430 RESID 7 (N): CB 38.850 38.850 38.081 0.769 RESID 7 (N): H 8.276 8.276 8.714 -0.438 RESID 8 (R): N 120.455 120.455 119.678 0.777 RESID 8 (R): HA 4.270 4.270 4.101 0.169 RESID 8 (R): C 177.672 177.672 176.723 0.949 RESID 8 (R): CA 57.250 57.250 58.199 -0.949 RESID 8 (R): CB 30.502 30.502 30.351 0.152 RESID 8 (R): H 8.386 8.386 8.526 -0.140 RESID 9 (L): N 120.068 120.068 118.542 1.526 RESID 9 (L): HA 4.250 4.250 4.406 -0.156 RESID 9 (L): C 177.355 177.355 175.176 2.179 RESID 9 (L): CA 56.412 56.412 54.679 1.733 RESID 9 (L): CB 42.210 42.210 42.356 -0.146 RESID 9 (L): H 8.205 8.205 7.838 0.367 RESID 10 (L): N 118.045 118.045 119.837 -1.792 RESID 10 (L): HA 4.310 4.310 4.069 0.241 RESID 10 (L): C 176.120 176.120 176.387 -0.267 RESID 10 (L): CA 55.151 55.151 56.187 -1.036 RESID 10 (L): CB 42.570 42.570 40.794 1.776 RESID 10 (L): H 7.945 7.945 8.600 -0.655 RESID 11 (Q): N 118.650 118.650 124.438 -5.788 RESID 11 (Q): HA 4.369 4.369 4.022 0.347 RESID 11 (Q): C 175.954 175.954 174.530 1.424 RESID 11 (Q): CA 56.019 56.019 55.917 0.102 RESID 11 (Q): CB 29.383 29.383 28.863 0.520 RESID 11 (Q): H 7.930 7.930 8.801 -0.871 RESID 12 (S): N 115.913 115.913 115.088 0.825 RESID 12 (S): HA 4.365 4.365 4.134 0.231 RESID 12 (S): C 174.724 174.724 173.264 1.460 RESID 12 (S): CA 58.916 58.916 58.339 0.577 RESID 12 (S): CB 64.111 64.111 63.556 0.555 RESID 12 (S): H 7.998 7.998 8.556 -0.558 RESID 13 (D): N 122.250 122.250 123.311 -1.061 RESID 13 (D): HA 4.521 4.521 4.582 -0.061 RESID 13 (D): CA 54.995 54.995 53.255 1.740 RESID 13 (D): CB 40.779 40.779 41.806 -1.027 RESID 13 (D): H 8.541 8.541 8.281 0.260 RESID 14 (Y): N 118.956 118.956 124.884 -5.928 RESID 14 (Y): HA 4.375 4.375 4.164 0.211 RESID 14 (Y): C 176.120 176.120 175.644 0.476 RESID 14 (Y): CA 59.334 59.334 59.831 -0.498 RESID 14 (Y): CB 38.720 38.720 38.771 -0.051 RESID 14 (Y): H 7.929 7.929 8.748 -0.819 RESID 15 (M): N 117.315 117.315 120.046 -2.731 RESID 15 (M): HA 4.490 4.490 4.077 0.413 RESID 15 (M): C 175.943 175.943 174.909 1.034 RESID 15 (M): CA 55.544 55.544 55.262 0.282 RESID 15 (M): CB 32.070 32.070 30.896 1.174 RESID 15 (M): H 7.882 7.882 7.703 0.179 RESID 16 (N): N 117.761 117.761 121.730 -3.969 RESID 16 (N): HA 4.649 4.649 4.511 0.138 RESID 16 (N): C 175.024 175.024 176.275 -1.251 RESID 16 (N): CA 53.301 53.301 55.384 -2.083 RESID 16 (N): CB 38.811 38.811 39.138 -0.327 RESID 16 (N): H 7.981 7.981 8.758 -0.777 RESID 17 (M): N 119.840 119.840 118.097 1.743 RESID 17 (M): HA 4.434 4.434 4.099 0.335 RESID 17 (M): C 175.477 175.477 175.362 0.115 RESID 17 (M): CA 55.609 55.609 57.398 -1.789 RESID 17 (M): CB 33.275 33.275 31.958 1.317 RESID 17 (M): H 8.108 8.108 8.896 -0.788 RESID 18 (T): N 115.771 115.771 113.037 2.734 RESID 18 (T): HA 4.544 4.544 4.380 0.164 RESID 18 (T): CA 60.036 60.036 60.690 -0.654 RESID 18 (T): CB 69.708 69.708 70.979 -1.271 RESID 18 (T): H 8.022 8.022 7.752 0.270 RESID 19 (P): HA 4.440 4.440 4.438 0.002 RESID 19 (P): C 176.275 176.275 176.834 -0.559 RESID 19 (P): CA 63.231 63.231 62.753 0.478 RESID 19 (P): CB 32.080 32.080 32.180 -0.100 RESID 20 (R): N 120.637 120.637 124.293 -3.656 RESID 20 (R): HA 4.358 4.358 3.934 0.424 RESID 20 (R): C 175.644 175.644 176.173 -0.529 RESID 20 (R): CA 55.855 55.855 56.987 -1.132 RESID 20 (R): CB 30.748 30.748 30.216 0.532 RESID 20 (R): H 8.309 8.309 8.000 0.309 RESID 21 (R): N 121.798 121.798 119.876 1.922 RESID 21 (R): HA 4.530 4.530 4.184 0.346 RESID 21 (R): CA 53.816 53.816 54.692 -0.876 RESID 21 (R): CB 30.294 30.294 29.084 1.210 RESID 21 (R): H 8.314 8.314 8.308 0.006 RESID 22 (P): HA 4.450 4.450 4.370 0.080 RESID 22 (P): C 176.962 176.962 176.605 0.357 RESID 22 (P): CA 63.255 63.255 62.805 0.450 RESID 22 (P): CB 31.931 31.931 31.742 0.188 RESID 23 (G): N 108.525 108.525 111.034 -2.509 RESID 23 (G): C 173.893 173.893 173.899 -0.006 RESID 23 (G): CA 45.500 45.500 45.464 0.036 RESID 23 (G): H 8.481 8.481 8.449 0.032 RESID 24 (L): N 120.847 120.847 123.611 -2.764 RESID 24 (L): HA 4.399 4.399 4.670 -0.272 RESID 24 (L): C 176.973 176.973 176.983 -0.010 RESID 24 (L): CA 55.516 55.516 54.626 0.890 RESID 24 (L): CB 42.614 42.614 41.696 0.918 RESID 24 (L): H 8.176 8.176 8.336 -0.160 RESID 25 (T): N 113.032 113.032 112.909 0.123 RESID 25 (T): HA 4.367 4.367 4.330 0.037 RESID 25 (T): C 174.192 174.192 174.834 -0.642 RESID 25 (T): CA 61.630 61.630 62.458 -0.828 RESID 25 (T): CB 69.972 69.972 69.097 0.875 RESID 25 (T): H 8.033 8.033 7.728 0.305 RESID 26 (R): N 122.940 122.940 122.089 0.851 RESID 26 (R): HA 4.361 4.361 4.099 0.262 RESID 26 (R): C 175.766 175.766 175.689 0.077 RESID 26 (R): CA 55.871 55.871 56.358 -0.488 RESID 26 (R): CB 31.030 31.030 30.267 0.763 RESID 26 (R): H 8.328 8.328 7.823 0.505 RESID 27 (K): N 123.374 123.374 121.089 2.285 RESID 27 (K): HA 4.547 4.547 4.141 0.406 RESID 27 (K): CA 54.209 54.209 56.187 -1.978 RESID 27 (K): CB 32.455 32.455 32.559 -0.103 RESID 27 (K): H 8.368 8.368 8.597 -0.229 RESID 28 (P): HA 4.325 4.325 4.615 -0.290 RESID 28 (P): C 176.220 176.220 176.173 0.047 RESID 28 (P): CA 63.166 63.166 62.929 0.237 RESID 28 (P): CB 32.013 32.013 32.440 -0.427 RESID 29 (Y): N 119.698 119.698 121.250 -1.552 RESID 29 (Y): HA 4.438 4.438 4.612 -0.174 RESID 29 (Y): C 174.901 174.901 175.438 -0.537 RESID 29 (Y): CA 57.951 57.951 58.237 -0.286 RESID 29 (Y): CB 38.720 38.720 39.117 -0.397 RESID 29 (Y): H 8.102 8.102 8.208 -0.106 RESID 30 (Q): N 123.695 123.695 119.003 4.692 RESID 30 (Q): HA 4.542 4.542 4.192 0.350 RESID 30 (Q): CA 53.098 53.098 56.552 -3.454 RESID 30 (Q): CB 29.669 29.669 26.971 2.698 RESID 30 (Q): H 7.978 7.978 8.343 -0.365 RESID 31 (P): HA 4.283 4.283 4.387 -0.104 RESID 31 (P): C 176.220 176.220 175.898 0.322 RESID 31 (P): CA 63.100 63.100 64.172 -1.072 RESID 31 (P): CB 31.950 31.950 31.715 0.235 RESID 32 (Y): N 119.592 119.592 115.159 4.433 RESID 32 (Y): HA 4.493 4.493 4.282 0.211 RESID 32 (Y): C 174.746 174.746 173.874 0.872 RESID 32 (Y): CA 57.854 57.854 56.937 0.917 RESID 32 (Y): CB 38.684 38.684 36.717 1.967 RESID 32 (Y): H 8.095 8.095 7.944 0.151 RESID 33 (A): N 127.154 127.154 128.705 -1.551 RESID 33 (A): HA 4.515 4.515 4.391 0.124 RESID 33 (A): CA 50.249 50.249 49.941 0.308 RESID 33 (A): CB 18.790 18.790 19.308 -0.518 RESID 33 (A): H 7.984 7.984 8.173 -0.189 RESID 34 (P): HA 4.321 4.321 4.404 -0.083 RESID 34 (P): C 176.641 176.641 175.958 0.683 RESID 34 (P): CA 63.002 63.002 63.273 -0.271 RESID 34 (P): CB 32.080 32.080 32.595 -0.515 RESID 35 (A): N 123.287 123.287 128.940 -5.653 RESID 35 (A): HA 4.245 4.245 4.382 -0.137 RESID 35 (A): C 177.827 177.827 176.994 0.833 RESID 35 (A): CA 52.564 52.564 52.033 0.531 RESID 35 (A): CB 19.166 19.166 19.792 -0.626 RESID 35 (A): H 8.301 8.301 8.321 -0.020 RESID 36 (R): N 119.435 119.435 120.156 -0.721 RESID 36 (R): HA 4.216 4.216 4.098 0.118 RESID 36 (R): C 175.754 175.754 175.444 0.310 RESID 36 (R): CA 56.124 56.124 56.286 -0.162 RESID 36 (R): CB 30.666 30.666 29.765 0.902 RESID 36 (R): H 8.175 8.175 8.327 -0.152 RESID 37 (D): N 120.525 120.525 122.598 -2.073 RESID 37 (D): HA 4.564 4.564 4.511 0.053 RESID 37 (D): C 176.142 176.142 176.500 -0.358 RESID 37 (D): CA 54.205 54.205 54.521 -0.316 RESID 37 (D): CB 41.090 41.090 41.232 -0.142 RESID 37 (D): H 8.183 8.183 8.673 -0.490 RESID 38 (F): N 120.877 120.877 118.524 2.353 RESID 38 (F): HA 4.504 4.504 4.143 0.361 RESID 38 (F): C 175.788 175.788 174.501 1.287 RESID 38 (F): CA 58.372 58.372 58.327 0.045 RESID 38 (F): CB 39.298 39.298 38.550 0.748 RESID 38 (F): H 8.157 8.157 7.821 0.336 RESID 39 (A): N 123.938 123.938 127.278 -3.340 RESID 39 (A): HA 4.205 4.205 3.760 0.445 RESID 39 (A): C 177.328 177.328 177.078 0.250 RESID 39 (A): CA 52.875 52.875 52.408 0.467 RESID 39 (A): CB 19.056 19.056 16.498 2.558 RESID 39 (A): H 8.124 8.124 8.627 -0.503 RESID 40 (A): N 121.465 121.465 117.720 3.745 RESID 40 (A): HA 4.203 4.203 4.078 0.125 RESID 40 (A): C 177.217 177.217 176.865 0.352 RESID 40 (A): CA 52.520 52.520 52.702 -0.182 RESID 40 (A): CB 19.056 19.056 16.671 2.385 RESID 40 (A): H 7.882 7.882 8.372 -0.490 RESID 41 (Y): N 119.040 119.040 115.464 3.576 RESID 41 (Y): HA 4.490 4.490 3.952 0.538 RESID 41 (Y): C 174.912 174.912 174.565 0.347 RESID 41 (Y): CA 57.851 57.851 59.432 -1.581 RESID 41 (Y): CB 38.725 38.725 37.266 1.459 RESID 41 (Y): H 7.929 7.929 7.709 0.220 RESID 42 (R): N 124.965 124.965 122.319 2.646 RESID 42 (R): HA 4.530 4.530 4.008 0.522 RESID 42 (R): CA 53.187 53.187 55.996 -2.809 RESID 42 (R): CB 30.746 30.746 29.909 0.837 RESID 42 (R): H 7.855 7.855 7.754 0.101 N HA C CA CB H RESID 3 (N): -0.358 0.180 0.004 -0.350 0.283 0.175 RESID 4 (S): 2.102 0.143 0.665 -0.298 1.687 0.100 RESID 5 (R): 1.777 0.158 0.036 -0.546 0.338 0.225 RESID 6 (R): 0.575 0.174 1.535 0.550 1.540 0.123 RESID 7 (N): 1.664 0.191 1.623 0.430 0.769 -0.438 RESID 8 (R): 0.777 0.169 0.949 -0.949 0.152 -0.140 RESID 9 (L): 1.526 -0.156 2.179 1.733 -0.146 0.367 RESID 10 (L): -1.792 0.241 -0.267 -1.036 1.776 -0.655 RESID 11 (Q): -5.788 0.347 1.424 0.102 0.520 -0.871 RESID 12 (S): 0.825 0.231 1.460 0.577 0.555 -0.558 RESID 13 (D): -1.061 -0.061 ----- 1.740 -1.027 0.260 RESID 14 (Y): -5.928 0.211 0.476 -0.498 -0.051 -0.819 RESID 15 (M): -2.731 0.413 1.034 0.282 1.174 0.179 RESID 16 (N): -3.969 0.138 -1.251 -2.083 -0.327 -0.777 RESID 17 (M): 1.743 0.335 0.115 -1.789 1.317 -0.788 RESID 18 (T): 2.734 0.164 ----- -0.654 -1.271 0.270 RESID 19 (P): ----- 0.002 -0.559 0.478 -0.100 ----- RESID 20 (R): -3.656 0.424 -0.529 -1.132 0.532 0.309 RESID 21 (R): 1.922 0.346 ----- -0.876 1.210 0.006 RESID 22 (P): ----- 0.080 0.357 0.450 0.188 ----- RESID 23 (G): -2.509 ----- -0.006 0.036 ----- 0.032 RESID 24 (L): -2.764 -0.272 -0.010 0.890 0.918 -0.160 RESID 25 (T): 0.123 0.037 -0.642 -0.828 0.875 0.305 RESID 26 (R): 0.851 0.262 0.077 -0.488 0.763 0.505 RESID 27 (K): 2.285 0.406 ----- -1.978 -0.103 -0.229 RESID 28 (P): ----- -0.290 0.047 0.237 -0.427 ----- RESID 29 (Y): -1.552 -0.174 -0.537 -0.286 -0.397 -0.106 RESID 30 (Q): 4.692 0.350 ----- -3.454 2.698 -0.365 RESID 31 (P): ----- -0.104 0.322 -1.072 0.235 ----- RESID 32 (Y): 4.433 0.211 0.872 0.917 1.967 0.151 RESID 33 (A): -1.551 0.124 ----- 0.308 -0.518 -0.189 RESID 34 (P): ----- -0.083 0.683 -0.271 -0.515 ----- RESID 35 (A): -5.653 -0.137 0.833 0.531 -0.626 -0.020 RESID 36 (R): -0.721 0.118 0.310 -0.162 0.902 -0.152 RESID 37 (D): -2.073 0.053 -0.358 -0.316 -0.142 -0.490 RESID 38 (F): 2.353 0.361 1.287 0.045 0.748 0.336 RESID 39 (A): -3.340 0.445 0.250 0.467 2.558 -0.503 RESID 40 (A): 3.745 0.125 0.352 -0.182 2.385 -0.490 RESID 41 (Y): 3.576 0.538 0.347 -1.581 1.459 0.220 RESID 42 (R): 2.646 0.522 ----- -2.809 0.837 0.101 DATA CS_STAT_INFO N RMS: 2.888 ppm Count: 35 Average Difference: 0.146 +/- 2.926 ppm DATA CS_STAT_INFO HA RMS: 0.256 ppm Count: 42 Average Difference: -0.159 +/- 0.203 ppm DATA CS_STAT_INFO C RMS: 0.841 ppm Count: 34 Average Difference: -0.399 +/- 0.752 ppm DATA CS_STAT_INFO CA RMS: 1.118 ppm Count: 41 Average Difference: 0.326 +/- 1.083 ppm DATA CS_STAT_INFO CB RMS: 1.103 ppm Count: 40 Average Difference: -0.574 +/- 0.953 ppm DATA CS_STAT_INFO HN RMS: 0.403 ppm Count: 35 Average Difference: 0.117 +/- 0.391 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.290 4.290 4.073 0.217 RESID 2 (T): C 174.565 174.565 174.221 0.344 RESID 2 (T): CA 62.413 62.413 62.006 0.407 RESID 2 (T): CB 69.752 69.752 69.673 0.079 RESID 3 (N): N 120.932 120.932 122.068 -1.136 RESID 3 (N): HA 4.762 4.762 4.548 0.214 RESID 3 (N): C 175.242 175.242 175.313 -0.071 RESID 3 (N): CA 53.218 53.218 53.702 -0.484 RESID 3 (N): CB 38.850 38.850 38.545 0.305 RESID 3 (N): H 8.656 8.656 8.474 0.182 RESID 4 (S): N 116.478 116.478 114.248 2.230 RESID 4 (S): HA 4.416 4.416 4.269 0.147 RESID 4 (S): C 174.898 174.898 174.226 0.672 RESID 4 (S): CA 58.770 58.770 59.127 -0.357 RESID 4 (S): CB 63.814 63.814 62.078 1.736 RESID 4 (S): H 8.245 8.245 8.161 0.084 RESID 5 (R): N 123.273 123.273 121.595 1.678 RESID 5 (R): HA 4.216 4.216 4.052 0.164 RESID 5 (R): C 176.918 176.918 177.002 -0.084 RESID 5 (R): CA 57.083 57.083 57.642 -0.559 RESID 5 (R): CB 30.485 30.485 30.096 0.389 RESID 5 (R): H 8.611 8.611 8.382 0.229 RESID 6 (R): N 120.420 120.420 119.494 0.926 RESID 6 (R): HA 4.199 4.199 3.933 0.266 RESID 6 (R): C 176.284 176.284 174.772 1.512 RESID 6 (R): CA 56.935 56.935 56.112 0.823 RESID 6 (R): CB 30.580 30.580 29.558 1.022 RESID 6 (R): H 8.390 8.390 8.175 0.215 RESID 7 (N): N 118.850 118.850 119.974 -1.124 RESID 7 (N): HA 4.567 4.567 4.478 0.089 RESID 7 (N): C 176.918 176.918 175.204 1.714 RESID 7 (N): CA 53.890 53.890 53.314 0.576 RESID 7 (N): CB 38.850 38.850 38.501 0.349 RESID 7 (N): H 8.276 8.276 8.675 -0.399 RESID 8 (R): N 120.455 120.455 122.397 -1.942 RESID 8 (R): HA 4.270 4.270 4.139 0.131 RESID 8 (R): C 177.672 177.672 176.187 1.485 RESID 8 (R): CA 57.250 57.250 57.583 -0.333 RESID 8 (R): CB 30.502 30.502 30.675 -0.173 RESID 8 (R): H 8.386 8.386 8.494 -0.108 RESID 9 (L): N 120.068 120.068 117.820 2.248 RESID 9 (L): HA 4.250 4.250 4.425 -0.175 RESID 9 (L): C 177.355 177.355 175.460 1.895 RESID 9 (L): CA 56.412 56.412 54.867 1.545 RESID 9 (L): CB 42.210 42.210 42.032 0.178 RESID 9 (L): H 8.205 8.205 7.935 0.270 RESID 10 (L): N 118.045 118.045 119.163 -1.118 RESID 10 (L): HA 4.310 4.310 3.968 0.342 RESID 10 (L): C 176.120 176.120 175.913 0.207 RESID 10 (L): CA 55.151 55.151 55.814 -0.663 RESID 10 (L): CB 42.570 42.570 40.467 2.103 RESID 10 (L): H 7.945 7.945 8.378 -0.433 RESID 11 (Q): N 118.650 118.650 122.327 -3.677 RESID 11 (Q): HA 4.369 4.369 4.083 0.286 RESID 11 (Q): C 175.954 175.954 174.835 1.119 RESID 11 (Q): CA 56.019 56.019 56.380 -0.361 RESID 11 (Q): CB 29.383 29.383 29.157 0.226 RESID 11 (Q): H 7.930 7.930 8.315 -0.385 RESID 12 (S): N 115.913 115.913 115.837 0.076 RESID 12 (S): HA 4.365 4.365 4.068 0.297 RESID 12 (S): C 174.724 174.724 174.259 0.465 RESID 12 (S): CA 58.916 58.916 58.956 -0.040 RESID 12 (S): CB 64.111 64.111 62.786 1.325 RESID 12 (S): H 7.998 7.998 8.796 -0.798 RESID 13 (D): N 122.250 122.250 118.811 3.439 RESID 13 (D): HA 4.521 4.521 4.310 0.211 RESID 13 (D): CA 54.995 54.995 55.372 -0.377 RESID 13 (D): CB 40.779 40.779 39.889 0.890 RESID 13 (D): H 8.541 8.541 7.924 0.617 RESID 14 (Y): N 118.956 118.956 119.793 -0.837 RESID 14 (Y): HA 4.375 4.375 4.236 0.139 RESID 14 (Y): C 176.120 176.120 175.951 0.169 RESID 14 (Y): CA 59.334 59.334 58.929 0.405 RESID 14 (Y): CB 38.720 38.720 38.653 0.067 RESID 14 (Y): H 7.929 7.929 8.429 -0.500 RESID 15 (M): N 117.315 117.315 120.624 -3.309 RESID 15 (M): HA 4.490 4.490 4.025 0.465 RESID 15 (M): C 175.943 175.943 174.728 1.215 RESID 15 (M): CA 55.544 55.544 55.345 0.199 RESID 15 (M): CB 32.070 32.070 30.800 1.270 RESID 15 (M): H 7.882 7.882 7.886 -0.004 RESID 16 (N): N 117.761 117.761 121.151 -3.390 RESID 16 (N): HA 4.649 4.649 4.444 0.205 RESID 16 (N): C 175.024 175.024 176.255 -1.231 RESID 16 (N): CA 53.301 53.301 55.231 -1.930 RESID 16 (N): CB 38.811 38.811 39.313 -0.502 RESID 16 (N): H 7.981 7.981 8.589 -0.608 RESID 17 (M): N 119.840 119.840 117.474 2.366 RESID 17 (M): HA 4.434 4.434 4.102 0.332 RESID 17 (M): C 175.477 175.477 175.226 0.251 RESID 17 (M): CA 55.609 55.609 57.912 -2.303 RESID 17 (M): CB 33.275 33.275 31.741 1.534 RESID 17 (M): H 8.108 8.108 8.783 -0.675 RESID 18 (T): N 115.771 115.771 114.215 1.556 RESID 18 (T): HA 4.544 4.544 4.464 0.080 RESID 18 (T): CA 60.036 60.036 60.184 -0.148 RESID 18 (T): CB 69.708 69.708 70.417 -0.709 RESID 18 (T): H 8.022 8.022 8.092 -0.070 RESID 19 (P): HA 4.440 4.440 4.447 -0.007 RESID 19 (P): C 176.275 176.275 176.446 -0.171 RESID 19 (P): CA 63.231 63.231 62.599 0.632 RESID 19 (P): CB 32.080 32.080 32.139 -0.059 RESID 20 (R): N 120.637 120.637 123.106 -2.469 RESID 20 (R): HA 4.358 4.358 3.952 0.406 RESID 20 (R): C 175.644 175.644 175.375 0.269 RESID 20 (R): CA 55.855 55.855 57.296 -1.441 RESID 20 (R): CB 30.748 30.748 30.215 0.533 RESID 20 (R): H 8.309 8.309 8.389 -0.080 RESID 21 (R): N 121.798 121.798 122.333 -0.535 RESID 21 (R): HA 4.530 4.530 4.483 0.047 RESID 21 (R): CA 53.816 53.816 53.866 -0.050 RESID 21 (R): CB 30.294 30.294 29.521 0.773 RESID 21 (R): H 8.314 8.314 8.268 0.046 RESID 22 (P): HA 4.450 4.450 4.466 -0.016 RESID 22 (P): C 176.962 176.962 176.979 -0.017 RESID 22 (P): CA 63.255 63.255 62.639 0.616 RESID 22 (P): CB 31.931 31.931 32.526 -0.595 RESID 23 (G): N 108.525 108.525 109.465 -0.940 RESID 23 (G): C 173.893 173.893 174.464 -0.571 RESID 23 (G): CA 45.500 45.500 45.184 0.316 RESID 23 (G): H 8.481 8.481 8.320 0.161 RESID 24 (L): N 120.847 120.847 124.201 -3.354 RESID 24 (L): HA 4.399 4.399 4.614 -0.215 RESID 24 (L): C 176.973 176.973 177.352 -0.379 RESID 24 (L): CA 55.516 55.516 54.772 0.744 RESID 24 (L): CB 42.614 42.614 42.199 0.415 RESID 24 (L): H 8.176 8.176 8.427 -0.251 RESID 25 (T): N 113.032 113.032 111.694 1.338 RESID 25 (T): HA 4.367 4.367 4.370 -0.003 RESID 25 (T): C 174.192 174.192 175.291 -1.099 RESID 25 (T): CA 61.630 61.630 61.781 -0.151 RESID 25 (T): CB 69.972 69.972 68.888 1.084 RESID 25 (T): H 8.033 8.033 7.652 0.381 RESID 26 (R): N 122.940 122.940 124.053 -1.113 RESID 26 (R): HA 4.361 4.361 4.235 0.126 RESID 26 (R): C 175.766 175.766 175.860 -0.094 RESID 26 (R): CA 55.871 55.871 56.335 -0.464 RESID 26 (R): CB 31.030 31.030 30.657 0.373 RESID 26 (R): H 8.328 8.328 7.913 0.415 RESID 27 (K): N 123.374 123.374 127.208 -3.834 RESID 27 (K): HA 4.547 4.547 4.180 0.367 RESID 27 (K): CA 54.209 54.209 56.135 -1.926 RESID 27 (K): CB 32.455 32.455 32.327 0.128 RESID 27 (K): H 8.368 8.368 8.513 -0.145 RESID 28 (P): HA 4.325 4.325 4.257 0.068 RESID 28 (P): C 176.220 176.220 175.194 1.026 RESID 28 (P): CA 63.166 63.166 62.931 0.235 RESID 28 (P): CB 32.013 32.013 29.341 2.672 RESID 29 (Y): N 119.698 119.698 118.999 0.699 RESID 29 (Y): HA 4.438 4.438 4.096 0.342 RESID 29 (Y): C 174.901 174.901 174.635 0.266 RESID 29 (Y): CA 57.951 57.951 58.622 -0.671 RESID 29 (Y): CB 38.720 38.720 36.758 1.962 RESID 29 (Y): H 8.102 8.102 8.764 -0.662 RESID 30 (Q): N 123.695 123.695 119.761 3.934 RESID 30 (Q): HA 4.542 4.542 4.361 0.181 RESID 30 (Q): CA 53.098 53.098 55.199 -2.100 RESID 30 (Q): CB 29.669 29.669 26.874 2.795 RESID 30 (Q): H 7.978 7.978 8.314 -0.336 RESID 31 (P): HA 4.283 4.283 4.243 0.040 RESID 31 (P): C 176.220 176.220 175.905 0.315 RESID 31 (P): CA 63.100 63.100 63.958 -0.858 RESID 31 (P): CB 31.950 31.950 31.469 0.481 RESID 32 (Y): N 119.592 119.592 116.809 2.783 RESID 32 (Y): HA 4.493 4.493 4.261 0.232 RESID 32 (Y): C 174.746 174.746 173.932 0.814 RESID 32 (Y): CA 57.854 57.854 57.227 0.627 RESID 32 (Y): CB 38.684 38.684 37.214 1.470 RESID 32 (Y): H 8.095 8.095 7.947 0.148 RESID 33 (A): N 127.154 127.154 128.018 -0.864 RESID 33 (A): HA 4.515 4.515 4.262 0.253 RESID 33 (A): CA 50.249 50.249 50.415 -0.166 RESID 33 (A): CB 18.790 18.790 19.509 -0.719 RESID 33 (A): H 7.984 7.984 7.946 0.038 RESID 34 (P): HA 4.321 4.321 4.436 -0.115 RESID 34 (P): C 176.641 176.641 177.033 -0.392 RESID 34 (P): CA 63.002 63.002 62.753 0.249 RESID 34 (P): CB 32.080 32.080 32.156 -0.076 RESID 35 (A): N 123.287 123.287 128.108 -4.821 RESID 35 (A): HA 4.245 4.245 4.434 -0.189 RESID 35 (A): C 177.827 177.827 177.299 0.528 RESID 35 (A): CA 52.564 52.564 51.883 0.681 RESID 35 (A): CB 19.166 19.166 19.317 -0.151 RESID 35 (A): H 8.301 8.301 8.366 -0.065 RESID 36 (R): N 119.435 119.435 120.000 -0.565 RESID 36 (R): HA 4.216 4.216 4.164 0.052 RESID 36 (R): C 175.754 175.754 176.116 -0.362 RESID 36 (R): CA 56.124 56.124 55.983 0.141 RESID 36 (R): CB 30.666 30.666 29.396 1.270 RESID 36 (R): H 8.175 8.175 8.390 -0.215 RESID 37 (D): N 120.525 120.525 121.801 -1.276 RESID 37 (D): HA 4.564 4.564 4.387 0.177 RESID 37 (D): C 176.142 176.142 176.677 -0.535 RESID 37 (D): CA 54.205 54.205 55.478 -1.273 RESID 37 (D): CB 41.090 41.090 41.470 -0.380 RESID 37 (D): H 8.183 8.183 8.557 -0.374 RESID 38 (F): N 120.877 120.877 118.461 2.416 RESID 38 (F): HA 4.504 4.504 4.149 0.355 RESID 38 (F): C 175.788 175.788 174.137 1.651 RESID 38 (F): CA 58.372 58.372 58.163 0.209 RESID 38 (F): CB 39.298 39.298 38.042 1.256 RESID 38 (F): H 8.157 8.157 7.858 0.299 RESID 39 (A): N 123.938 123.938 125.807 -1.869 RESID 39 (A): HA 4.205 4.205 3.876 0.329 RESID 39 (A): C 177.328 177.328 176.320 1.008 RESID 39 (A): CA 52.875 52.875 51.798 1.077 RESID 39 (A): CB 19.056 19.056 17.203 1.853 RESID 39 (A): H 8.124 8.124 8.373 -0.249 RESID 40 (A): N 121.465 121.465 120.016 1.449 RESID 40 (A): HA 4.203 4.203 4.129 0.074 RESID 40 (A): C 177.217 177.217 177.093 0.124 RESID 40 (A): CA 52.520 52.520 52.473 0.047 RESID 40 (A): CB 19.056 19.056 19.047 0.009 RESID 40 (A): H 7.882 7.882 7.737 0.145 RESID 41 (Y): N 119.040 119.040 118.646 0.394 RESID 41 (Y): HA 4.490 4.490 4.047 0.443 RESID 41 (Y): C 174.912 174.912 174.372 0.540 RESID 41 (Y): CA 57.851 57.851 58.063 -0.212 RESID 41 (Y): CB 38.725 38.725 36.981 1.744 RESID 41 (Y): H 7.929 7.929 8.614 -0.685 RESID 42 (R): N 124.965 124.965 120.173 4.792 RESID 42 (R): HA 4.530 4.530 4.296 0.234 RESID 42 (R): CA 53.187 53.187 55.789 -2.602 RESID 42 (R): CB 30.746 30.746 29.606 1.140 RESID 42 (R): H 7.855 7.855 7.586 0.269 N HA C CA CB H RESID 3 (N): -1.136 0.214 -0.071 -0.484 0.305 0.182 RESID 4 (S): 2.230 0.147 0.672 -0.357 1.736 0.084 RESID 5 (R): 1.678 0.164 -0.084 -0.559 0.389 0.229 RESID 6 (R): 0.926 0.266 1.512 0.823 1.022 0.215 RESID 7 (N): -1.124 0.089 1.714 0.576 0.349 -0.399 RESID 8 (R): -1.942 0.131 1.485 -0.333 -0.173 -0.108 RESID 9 (L): 2.248 -0.175 1.895 1.545 0.178 0.270 RESID 10 (L): -1.118 0.342 0.207 -0.663 2.103 -0.433 RESID 11 (Q): -3.677 0.286 1.119 -0.361 0.226 -0.385 RESID 12 (S): 0.076 0.297 0.465 -0.040 1.325 -0.798 RESID 13 (D): 3.439 0.211 ----- -0.377 0.890 0.617 RESID 14 (Y): -0.837 0.139 0.169 0.405 0.067 -0.500 RESID 15 (M): -3.309 0.465 1.215 0.199 1.270 -0.004 RESID 16 (N): -3.390 0.205 -1.231 -1.930 -0.502 -0.608 RESID 17 (M): 2.366 0.332 0.251 -2.303 1.534 -0.675 RESID 18 (T): 1.556 0.080 ----- -0.148 -0.709 -0.070 RESID 19 (P): ----- -0.007 -0.171 0.632 -0.059 ----- RESID 20 (R): -2.469 0.406 0.269 -1.441 0.533 -0.080 RESID 21 (R): -0.535 0.047 ----- -0.050 0.773 0.046 RESID 22 (P): ----- -0.016 -0.017 0.616 -0.595 ----- RESID 23 (G): -0.940 ----- -0.571 0.316 ----- 0.161 RESID 24 (L): -3.354 -0.215 -0.379 0.744 0.415 -0.251 RESID 25 (T): 1.338 -0.003 -1.099 -0.151 1.084 0.381 RESID 26 (R): -1.113 0.126 -0.094 -0.464 0.373 0.415 RESID 27 (K): -3.834 0.367 ----- -1.926 0.128 -0.145 RESID 28 (P): ----- 0.068 1.026 0.235 2.672 ----- RESID 29 (Y): 0.699 0.342 0.266 -0.671 1.962 -0.662 RESID 30 (Q): 3.934 0.181 ----- -2.100 2.795 -0.336 RESID 31 (P): ----- 0.040 0.315 -0.858 0.481 ----- RESID 32 (Y): 2.783 0.232 0.814 0.627 1.470 0.148 RESID 33 (A): -0.864 0.253 ----- -0.166 -0.719 0.038 RESID 34 (P): ----- -0.115 -0.392 0.249 -0.076 ----- RESID 35 (A): -4.821 -0.189 0.528 0.681 -0.151 -0.065 RESID 36 (R): -0.565 0.052 -0.362 0.141 1.270 -0.215 RESID 37 (D): -1.276 0.177 -0.535 -1.273 -0.380 -0.374 RESID 38 (F): 2.416 0.355 1.651 0.209 1.256 0.299 RESID 39 (A): -1.869 0.329 1.008 1.077 1.853 -0.249 RESID 40 (A): 1.449 0.074 0.124 0.047 0.009 0.145 RESID 41 (Y): 0.394 0.443 0.540 -0.212 1.744 -0.685 RESID 42 (R): 4.792 0.234 ----- -2.602 1.140 0.269 DATA CS_STAT_INFO N RMS: 2.380 ppm Count: 35 Average Difference: 0.167 +/- 2.409 ppm DATA CS_STAT_INFO HA RMS: 0.230 ppm Count: 42 Average Difference: -0.161 +/- 0.166 ppm DATA CS_STAT_INFO C RMS: 0.854 ppm Count: 34 Average Difference: -0.370 +/- 0.781 ppm DATA CS_STAT_INFO CA RMS: 0.963 ppm Count: 41 Average Difference: 0.242 +/- 0.944 ppm DATA CS_STAT_INFO CB RMS: 1.138 ppm Count: 40 Average Difference: -0.702 +/- 0.908 ppm DATA CS_STAT_INFO HN RMS: 0.368 ppm Count: 35 Average Difference: 0.101 +/- 0.359 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.290 4.290 4.073 0.217 RESID 2 (T): C 174.565 174.565 173.563 1.002 RESID 2 (T): CA 62.413 62.413 62.057 0.356 RESID 2 (T): CB 69.752 69.752 69.530 0.222 RESID 3 (N): N 120.932 120.932 122.817 -1.885 RESID 3 (N): HA 4.762 4.762 4.709 0.053 RESID 3 (N): C 175.242 175.242 174.494 0.748 RESID 3 (N): CA 53.218 53.218 52.868 0.350 RESID 3 (N): CB 38.850 38.850 38.648 0.202 RESID 3 (N): H 8.656 8.656 8.379 0.277 RESID 4 (S): N 116.478 116.478 113.647 2.831 RESID 4 (S): HA 4.416 4.416 4.273 0.143 RESID 4 (S): C 174.898 174.898 174.172 0.726 RESID 4 (S): CA 58.770 58.770 58.888 -0.118 RESID 4 (S): CB 63.814 63.814 62.530 1.284 RESID 4 (S): H 8.245 8.245 8.165 0.080 RESID 5 (R): N 123.273 123.273 122.975 0.298 RESID 5 (R): HA 4.216 4.216 4.074 0.142 RESID 5 (R): C 176.918 176.918 176.483 0.435 RESID 5 (R): CA 57.083 57.083 57.480 -0.397 RESID 5 (R): CB 30.485 30.485 30.105 0.380 RESID 5 (R): H 8.611 8.611 8.447 0.164 RESID 6 (R): N 120.420 120.420 119.246 1.174 RESID 6 (R): HA 4.199 4.199 3.938 0.261 RESID 6 (R): C 176.284 176.284 174.908 1.376 RESID 6 (R): CA 56.935 56.935 56.209 0.726 RESID 6 (R): CB 30.580 30.580 29.664 0.916 RESID 6 (R): H 8.390 8.390 8.086 0.304 RESID 7 (N): N 118.850 118.850 118.640 0.210 RESID 7 (N): HA 4.567 4.567 4.441 0.126 RESID 7 (N): C 176.918 176.918 175.755 1.163 RESID 7 (N): CA 53.890 53.890 53.251 0.639 RESID 7 (N): CB 38.850 38.850 38.117 0.733 RESID 7 (N): H 8.276 8.276 8.663 -0.387 RESID 8 (R): N 120.455 120.455 119.503 0.952 RESID 8 (R): HA 4.270 4.270 4.035 0.235 RESID 8 (R): C 177.672 177.672 176.744 0.928 RESID 8 (R): CA 57.250 57.250 58.344 -1.094 RESID 8 (R): CB 30.502 30.502 30.298 0.204 RESID 8 (R): H 8.386 8.386 8.399 -0.013 RESID 9 (L): N 120.068 120.068 118.551 1.517 RESID 9 (L): HA 4.250 4.250 4.382 -0.132 RESID 9 (L): C 177.355 177.355 175.463 1.892 RESID 9 (L): CA 56.412 56.412 54.430 1.982 RESID 9 (L): CB 42.210 42.210 42.178 0.031 RESID 9 (L): H 8.205 8.205 8.042 0.163 RESID 10 (L): N 118.045 118.045 119.413 -1.368 RESID 10 (L): HA 4.310 4.310 3.913 0.397 RESID 10 (L): C 176.120 176.120 175.536 0.584 RESID 10 (L): CA 55.151 55.151 55.567 -0.416 RESID 10 (L): CB 42.570 42.570 41.089 1.481 RESID 10 (L): H 7.945 7.945 8.103 -0.158 RESID 11 (Q): N 118.650 118.650 123.144 -4.494 RESID 11 (Q): HA 4.369 4.369 4.083 0.286 RESID 11 (Q): C 175.954 175.954 174.605 1.349 RESID 11 (Q): CA 56.019 56.019 56.400 -0.381 RESID 11 (Q): CB 29.383 29.383 29.055 0.327 RESID 11 (Q): H 7.930 7.930 8.320 -0.390 RESID 12 (S): N 115.913 115.913 116.396 -0.483 RESID 12 (S): HA 4.365 4.365 4.244 0.121 RESID 12 (S): C 174.724 174.724 173.328 1.396 RESID 12 (S): CA 58.916 58.916 58.278 0.638 RESID 12 (S): CB 64.111 64.111 63.460 0.651 RESID 12 (S): H 7.998 7.998 8.450 -0.452 RESID 13 (D): N 122.250 122.250 122.412 -0.162 RESID 13 (D): HA 4.521 4.521 4.669 -0.148 RESID 13 (D): CA 54.995 54.995 53.275 1.720 RESID 13 (D): CB 40.779 40.779 41.399 -0.620 RESID 13 (D): H 8.541 8.541 8.308 0.233 RESID 14 (Y): N 118.956 118.956 122.980 -4.024 RESID 14 (Y): HA 4.375 4.375 4.051 0.324 RESID 14 (Y): C 176.120 176.120 175.845 0.275 RESID 14 (Y): CA 59.334 59.334 59.804 -0.470 RESID 14 (Y): CB 38.720 38.720 38.719 0.001 RESID 14 (Y): H 7.929 7.929 8.597 -0.668 RESID 15 (M): N 117.315 117.315 118.437 -1.122 RESID 15 (M): HA 4.490 4.490 4.138 0.352 RESID 15 (M): C 175.943 175.943 174.646 1.297 RESID 15 (M): CA 55.544 55.544 55.112 0.432 RESID 15 (M): CB 32.070 32.070 30.524 1.546 RESID 15 (M): H 7.882 7.882 8.086 -0.204 RESID 16 (N): N 117.761 117.761 119.421 -1.660 RESID 16 (N): HA 4.649 4.649 4.545 0.104 RESID 16 (N): C 175.024 175.024 175.457 -0.433 RESID 16 (N): CA 53.301 53.301 55.591 -2.290 RESID 16 (N): CB 38.811 38.811 38.863 -0.052 RESID 16 (N): H 7.981 7.981 8.573 -0.592 RESID 17 (M): N 119.840 119.840 118.409 1.431 RESID 17 (M): HA 4.434 4.434 4.276 0.158 RESID 17 (M): C 175.477 175.477 174.545 0.932 RESID 17 (M): CA 55.609 55.609 57.228 -1.619 RESID 17 (M): CB 33.275 33.275 32.262 1.013 RESID 17 (M): H 8.108 8.108 8.577 -0.469 RESID 18 (T): N 115.771 115.771 113.154 2.617 RESID 18 (T): HA 4.544 4.544 4.372 0.172 RESID 18 (T): CA 60.036 60.036 60.571 -0.535 RESID 18 (T): CB 69.708 69.708 70.947 -1.239 RESID 18 (T): H 8.022 8.022 7.692 0.330 RESID 19 (P): HA 4.440 4.440 4.600 -0.160 RESID 19 (P): C 176.275 176.275 176.821 -0.546 RESID 19 (P): CA 63.231 63.231 62.471 0.760 RESID 19 (P): CB 32.080 32.080 32.351 -0.271 RESID 20 (R): N 120.637 120.637 121.558 -0.921 RESID 20 (R): HA 4.358 4.358 3.944 0.414 RESID 20 (R): C 175.644 175.644 175.741 -0.097 RESID 20 (R): CA 55.855 55.855 57.476 -1.621 RESID 20 (R): CB 30.748 30.748 30.536 0.212 RESID 20 (R): H 8.309 8.309 8.069 0.240 RESID 21 (R): N 121.798 121.798 122.008 -0.210 RESID 21 (R): HA 4.530 4.530 4.596 -0.066 RESID 21 (R): CA 53.816 53.816 53.519 0.298 RESID 21 (R): CB 30.294 30.294 29.634 0.660 RESID 21 (R): H 8.314 8.314 8.487 -0.173 RESID 22 (P): HA 4.450 4.450 4.429 0.021 RESID 22 (P): C 176.962 176.962 177.164 -0.202 RESID 22 (P): CA 63.255 63.255 62.363 0.892 RESID 22 (P): CB 31.931 31.931 32.593 -0.661 RESID 23 (G): N 108.525 108.525 109.693 -1.168 RESID 23 (G): C 173.893 173.893 174.343 -0.450 RESID 23 (G): CA 45.500 45.500 45.515 -0.015 RESID 23 (G): H 8.481 8.481 8.329 0.152 RESID 24 (L): N 120.847 120.847 124.333 -3.486 RESID 24 (L): HA 4.399 4.399 4.770 -0.371 RESID 24 (L): C 176.973 176.973 176.498 0.475 RESID 24 (L): CA 55.516 55.516 55.255 0.261 RESID 24 (L): CB 42.614 42.614 42.775 -0.161 RESID 24 (L): H 8.176 8.176 8.315 -0.139 RESID 25 (T): N 113.032 113.032 113.647 -0.615 RESID 25 (T): HA 4.367 4.367 4.385 -0.018 RESID 25 (T): C 174.192 174.192 174.479 -0.287 RESID 25 (T): CA 61.630 61.630 61.938 -0.308 RESID 25 (T): CB 69.972 69.972 68.710 1.262 RESID 25 (T): H 8.033 8.033 7.840 0.193 RESID 26 (R): N 122.940 122.940 123.236 -0.296 RESID 26 (R): HA 4.361 4.361 4.075 0.286 RESID 26 (R): C 175.766 175.766 175.893 -0.127 RESID 26 (R): CA 55.871 55.871 56.188 -0.317 RESID 26 (R): CB 31.030 31.030 30.181 0.849 RESID 26 (R): H 8.328 8.328 8.152 0.176 RESID 27 (K): N 123.374 123.374 123.230 0.144 RESID 27 (K): HA 4.547 4.547 4.204 0.343 RESID 27 (K): CA 54.209 54.209 56.361 -2.152 RESID 27 (K): CB 32.455 32.455 32.395 0.061 RESID 27 (K): H 8.368 8.368 8.501 -0.133 RESID 28 (P): HA 4.325 4.325 4.380 -0.055 RESID 28 (P): C 176.220 176.220 175.300 0.920 RESID 28 (P): CA 63.166 63.166 62.712 0.454 RESID 28 (P): CB 32.013 32.013 30.109 1.904 RESID 29 (Y): N 119.698 119.698 117.152 2.546 RESID 29 (Y): HA 4.438 4.438 4.071 0.367 RESID 29 (Y): C 174.901 174.901 174.411 0.490 RESID 29 (Y): CA 57.951 57.951 58.232 -0.281 RESID 29 (Y): CB 38.720 38.720 36.782 1.938 RESID 29 (Y): H 8.102 8.102 8.159 -0.056 RESID 30 (Q): N 123.695 123.695 119.763 3.932 RESID 30 (Q): HA 4.542 4.542 4.307 0.235 RESID 30 (Q): CA 53.098 53.098 56.192 -3.094 RESID 30 (Q): CB 29.669 29.669 26.600 3.069 RESID 30 (Q): H 7.978 7.978 8.602 -0.624 RESID 31 (P): HA 4.283 4.283 4.174 0.109 RESID 31 (P): C 176.220 176.220 175.843 0.377 RESID 31 (P): CA 63.100 63.100 63.507 -0.407 RESID 31 (P): CB 31.950 31.950 31.471 0.479 RESID 32 (Y): N 119.592 119.592 116.391 3.201 RESID 32 (Y): HA 4.493 4.493 4.258 0.235 RESID 32 (Y): C 174.746 174.746 173.751 0.995 RESID 32 (Y): CA 57.854 57.854 57.024 0.830 RESID 32 (Y): CB 38.684 38.684 36.931 1.754 RESID 32 (Y): H 8.095 8.095 7.965 0.130 RESID 33 (A): N 127.154 127.154 129.666 -2.512 RESID 33 (A): HA 4.515 4.515 4.440 0.075 RESID 33 (A): CA 50.249 50.249 50.246 0.003 RESID 33 (A): CB 18.790 18.790 20.500 -1.710 RESID 33 (A): H 7.984 7.984 8.186 -0.202 RESID 34 (P): HA 4.321 4.321 4.616 -0.295 RESID 34 (P): C 176.641 176.641 176.011 0.630 RESID 34 (P): CA 63.002 63.002 62.948 0.054 RESID 34 (P): CB 32.080 32.080 32.142 -0.062 RESID 35 (A): N 123.287 123.287 128.554 -5.267 RESID 35 (A): HA 4.245 4.245 4.229 0.016 RESID 35 (A): C 177.827 177.827 177.241 0.586 RESID 35 (A): CA 52.564 52.564 52.415 0.149 RESID 35 (A): CB 19.166 19.166 19.428 -0.262 RESID 35 (A): H 8.301 8.301 8.669 -0.368 RESID 36 (R): N 119.435 119.435 119.478 -0.043 RESID 36 (R): HA 4.216 4.216 4.105 0.111 RESID 36 (R): C 175.754 175.754 174.573 1.181 RESID 36 (R): CA 56.124 56.124 56.033 0.091 RESID 36 (R): CB 30.666 30.666 28.891 1.775 RESID 36 (R): H 8.175 8.175 8.331 -0.156 RESID 37 (D): N 120.525 120.525 116.920 3.605 RESID 37 (D): HA 4.564 4.564 4.436 0.128 RESID 37 (D): C 176.142 176.142 174.940 1.202 RESID 37 (D): CA 54.205 54.205 54.568 -0.363 RESID 37 (D): CB 41.090 41.090 40.663 0.427 RESID 37 (D): H 8.183 8.183 8.391 -0.208 RESID 38 (F): N 120.877 120.877 120.606 0.271 RESID 38 (F): HA 4.504 4.504 4.599 -0.095 RESID 38 (F): C 175.788 175.788 175.008 0.780 RESID 38 (F): CA 58.372 58.372 58.270 0.102 RESID 38 (F): CB 39.298 39.298 39.812 -0.514 RESID 38 (F): H 8.157 8.157 8.136 0.021 RESID 39 (A): N 123.938 123.938 122.466 1.472 RESID 39 (A): HA 4.205 4.205 4.645 -0.440 RESID 39 (A): C 177.328 177.328 178.076 -0.748 RESID 39 (A): CA 52.875 52.875 54.873 -1.998 RESID 39 (A): CB 19.056 19.056 18.751 0.305 RESID 39 (A): H 8.124 8.124 8.260 -0.136 RESID 40 (A): N 121.465 121.465 119.552 1.913 RESID 40 (A): HA 4.203 4.203 4.341 -0.139 RESID 40 (A): C 177.217 177.217 176.835 0.382 RESID 40 (A): CA 52.520 52.520 52.140 0.380 RESID 40 (A): CB 19.056 19.056 18.890 0.166 RESID 40 (A): H 7.882 7.882 7.669 0.213 RESID 41 (Y): N 119.040 119.040 118.266 0.774 RESID 41 (Y): HA 4.490 4.490 3.917 0.573 RESID 41 (Y): C 174.912 174.912 174.547 0.365 RESID 41 (Y): CA 57.851 57.851 59.017 -1.166 RESID 41 (Y): CB 38.725 38.725 37.297 1.428 RESID 41 (Y): H 7.929 7.929 8.082 -0.153 RESID 42 (R): N 124.965 124.965 113.990 10.975 RESID 42 (R): HA 4.530 4.530 3.957 0.573 RESID 42 (R): CA 53.187 53.187 56.688 -3.501 RESID 42 (R): CB 30.746 30.746 27.666 3.080 RESID 42 (R): H 7.855 7.855 7.984 -0.129 N HA C CA CB H RESID 3 (N): -1.885 0.053 0.748 0.350 0.202 0.277 RESID 4 (S): 2.831 0.143 0.726 -0.118 1.284 0.080 RESID 5 (R): 0.298 0.142 0.435 -0.397 0.380 0.164 RESID 6 (R): 1.174 0.261 1.376 0.726 0.916 0.304 RESID 7 (N): 0.210 0.126 1.163 0.639 0.733 -0.387 RESID 8 (R): 0.952 0.235 0.928 -1.094 0.204 -0.013 RESID 9 (L): 1.517 -0.132 1.892 1.982 0.031 0.163 RESID 10 (L): -1.368 0.397 0.584 -0.416 1.481 -0.158 RESID 11 (Q): -4.494 0.286 1.349 -0.381 0.327 -0.390 RESID 12 (S): -0.483 0.121 1.396 0.638 0.651 -0.452 RESID 13 (D): -0.162 -0.148 ----- 1.720 -0.620 0.233 RESID 14 (Y): -4.024 0.324 0.275 -0.470 0.001 -0.668 RESID 15 (M): -1.122 0.352 1.297 0.432 1.546 -0.204 RESID 16 (N): -1.660 0.104 -0.433 -2.290 -0.052 -0.592 RESID 17 (M): 1.431 0.158 0.932 -1.619 1.013 -0.469 RESID 18 (T): 2.617 0.172 ----- -0.535 -1.239 0.330 RESID 19 (P): ----- -0.160 -0.546 0.760 -0.271 ----- RESID 20 (R): -0.921 0.414 -0.097 -1.621 0.212 0.240 RESID 21 (R): -0.210 -0.066 ----- 0.298 0.660 -0.173 RESID 22 (P): ----- 0.021 -0.202 0.892 -0.661 ----- RESID 23 (G): -1.168 ----- -0.450 -0.015 ----- 0.152 RESID 24 (L): -3.486 -0.371 0.475 0.261 -0.161 -0.139 RESID 25 (T): -0.615 -0.018 -0.287 -0.308 1.262 0.193 RESID 26 (R): -0.296 0.286 -0.127 -0.317 0.849 0.176 RESID 27 (K): 0.144 0.343 ----- -2.152 0.061 -0.133 RESID 28 (P): ----- -0.055 0.920 0.454 1.904 ----- RESID 29 (Y): 2.546 0.367 0.490 -0.281 1.938 -0.056 RESID 30 (Q): 3.932 0.235 ----- -3.094 3.069 -0.624 RESID 31 (P): ----- 0.109 0.377 -0.407 0.479 ----- RESID 32 (Y): 3.201 0.235 0.995 0.830 1.754 0.130 RESID 33 (A): -2.512 0.075 ----- 0.003 -1.710 -0.202 RESID 34 (P): ----- -0.295 0.630 0.054 -0.062 ----- RESID 35 (A): -5.267 0.016 0.586 0.149 -0.262 -0.368 RESID 36 (R): -0.043 0.111 1.181 0.091 1.775 -0.156 RESID 37 (D): 3.605 0.128 1.202 -0.363 0.427 -0.208 RESID 38 (F): 0.271 -0.095 0.780 0.102 -0.514 0.021 RESID 39 (A): 1.472 -0.440 -0.748 -1.998 0.305 -0.136 RESID 40 (A): 1.913 -0.139 0.382 0.380 0.166 0.213 RESID 41 (Y): 0.774 0.573 0.365 -1.166 1.428 -0.153 RESID 42 (R): 10.975 0.573 ----- -3.501 3.080 -0.129 DATA CS_STAT_INFO N RMS: 2.873 ppm Count: 35 Average Difference: -0.290 +/- 2.900 ppm DATA CS_STAT_INFO HA RMS: 0.250 ppm Count: 42 Average Difference: -0.114 +/- 0.225 ppm DATA CS_STAT_INFO C RMS: 0.858 ppm Count: 34 Average Difference: -0.576 +/- 0.645 ppm DATA CS_STAT_INFO CA RMS: 1.172 ppm Count: 41 Average Difference: 0.279 +/- 1.153 ppm DATA CS_STAT_INFO CB RMS: 1.152 ppm Count: 40 Average Difference: -0.570 +/- 1.013 ppm DATA CS_STAT_INFO HN RMS: 0.291 ppm Count: 35 Average Difference: 0.090 +/- 0.280 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.290 4.290 3.987 0.303 RESID 2 (T): C 174.565 174.565 173.996 0.569 RESID 2 (T): CA 62.413 62.413 62.328 0.085 RESID 2 (T): CB 69.752 69.752 68.764 0.988 RESID 3 (N): N 120.932 120.932 119.054 1.878 RESID 3 (N): HA 4.762 4.762 4.366 0.396 RESID 3 (N): C 175.242 175.242 174.654 0.588 RESID 3 (N): CA 53.218 53.218 53.722 -0.504 RESID 3 (N): CB 38.850 38.850 38.495 0.355 RESID 3 (N): H 8.656 8.656 8.417 0.239 RESID 4 (S): N 116.478 116.478 115.119 1.359 RESID 4 (S): HA 4.416 4.416 4.159 0.257 RESID 4 (S): C 174.898 174.898 174.043 0.855 RESID 4 (S): CA 58.770 58.770 58.986 -0.216 RESID 4 (S): CB 63.814 63.814 63.063 0.751 RESID 4 (S): H 8.245 8.245 8.558 -0.313 RESID 5 (R): N 123.273 123.273 120.711 2.562 RESID 5 (R): HA 4.216 4.216 4.132 0.084 RESID 5 (R): C 176.918 176.918 176.888 0.030 RESID 5 (R): CA 57.083 57.083 57.594 -0.511 RESID 5 (R): CB 30.485 30.485 30.231 0.254 RESID 5 (R): H 8.611 8.611 8.270 0.341 RESID 6 (R): N 120.420 120.420 120.784 -0.364 RESID 6 (R): HA 4.199 4.199 4.040 0.159 RESID 6 (R): C 176.284 176.284 174.525 1.759 RESID 6 (R): CA 56.935 56.935 56.021 0.914 RESID 6 (R): CB 30.580 30.580 28.883 1.697 RESID 6 (R): H 8.390 8.390 8.288 0.102 RESID 7 (N): N 118.850 118.850 118.980 -0.130 RESID 7 (N): HA 4.567 4.567 4.493 0.074 RESID 7 (N): C 176.918 176.918 174.438 2.480 RESID 7 (N): CA 53.890 53.890 53.426 0.464 RESID 7 (N): CB 38.850 38.850 38.804 0.046 RESID 7 (N): H 8.276 8.276 8.327 -0.051 RESID 8 (R): N 120.455 120.455 122.478 -2.023 RESID 8 (R): HA 4.270 4.270 4.194 0.076 RESID 8 (R): C 177.672 177.672 176.051 1.621 RESID 8 (R): CA 57.250 57.250 57.739 -0.488 RESID 8 (R): CB 30.502 30.502 30.489 0.013 RESID 8 (R): H 8.386 8.386 8.663 -0.277 RESID 9 (L): N 120.068 120.068 119.075 0.993 RESID 9 (L): HA 4.250 4.250 4.464 -0.214 RESID 9 (L): C 177.355 177.355 175.429 1.926 RESID 9 (L): CA 56.412 56.412 53.849 2.563 RESID 9 (L): CB 42.210 42.210 42.311 -0.101 RESID 9 (L): H 8.205 8.205 7.707 0.498 RESID 10 (L): N 118.045 118.045 120.122 -2.077 RESID 10 (L): HA 4.310 4.310 3.965 0.345 RESID 10 (L): C 176.120 176.120 175.816 0.304 RESID 10 (L): CA 55.151 55.151 55.856 -0.705 RESID 10 (L): CB 42.570 42.570 41.498 1.073 RESID 10 (L): H 7.945 7.945 8.825 -0.880 RESID 11 (Q): N 118.650 118.650 124.566 -5.916 RESID 11 (Q): HA 4.369 4.369 4.007 0.362 RESID 11 (Q): C 175.954 175.954 174.782 1.172 RESID 11 (Q): CA 56.019 56.019 56.086 -0.066 RESID 11 (Q): CB 29.383 29.383 28.806 0.577 RESID 11 (Q): H 7.930 7.930 8.844 -0.914 RESID 12 (S): N 115.913 115.913 114.193 1.720 RESID 12 (S): HA 4.365 4.365 4.014 0.351 RESID 12 (S): C 174.724 174.724 174.178 0.546 RESID 12 (S): CA 58.916 58.916 59.001 -0.085 RESID 12 (S): CB 64.111 64.111 62.605 1.506 RESID 12 (S): H 7.998 7.998 8.639 -0.641 RESID 13 (D): N 122.250 122.250 119.106 3.144 RESID 13 (D): HA 4.521 4.521 4.331 0.190 RESID 13 (D): CA 54.995 54.995 55.646 -0.651 RESID 13 (D): CB 40.779 40.779 39.875 0.904 RESID 13 (D): H 8.541 8.541 8.035 0.506 RESID 14 (Y): N 118.956 118.956 119.655 -0.699 RESID 14 (Y): HA 4.375 4.375 4.240 0.135 RESID 14 (Y): C 176.120 176.120 175.868 0.252 RESID 14 (Y): CA 59.334 59.334 59.313 0.021 RESID 14 (Y): CB 38.720 38.720 38.662 0.058 RESID 14 (Y): H 7.929 7.929 8.398 -0.469 RESID 15 (M): N 117.315 117.315 120.047 -2.732 RESID 15 (M): HA 4.490 4.490 4.040 0.451 RESID 15 (M): C 175.943 175.943 174.811 1.132 RESID 15 (M): CA 55.544 55.544 55.279 0.265 RESID 15 (M): CB 32.070 32.070 30.759 1.311 RESID 15 (M): H 7.882 7.882 8.153 -0.271 RESID 16 (N): N 117.761 117.761 121.112 -3.351 RESID 16 (N): HA 4.649 4.649 4.516 0.133 RESID 16 (N): C 175.024 175.024 176.335 -1.311 RESID 16 (N): CA 53.301 53.301 55.189 -1.888 RESID 16 (N): CB 38.811 38.811 39.329 -0.518 RESID 16 (N): H 7.981 7.981 8.671 -0.690 RESID 17 (M): N 119.840 119.840 117.848 1.992 RESID 17 (M): HA 4.434 4.434 4.120 0.314 RESID 17 (M): C 175.477 175.477 175.552 -0.075 RESID 17 (M): CA 55.609 55.609 57.690 -2.081 RESID 17 (M): CB 33.275 33.275 31.703 1.572 RESID 17 (M): H 8.108 8.108 8.794 -0.686 RESID 18 (T): N 115.771 115.771 114.578 1.193 RESID 18 (T): HA 4.544 4.544 4.522 0.022 RESID 18 (T): CA 60.036 60.036 59.393 0.643 RESID 18 (T): CB 69.708 69.708 70.320 -0.612 RESID 18 (T): H 8.022 8.022 7.760 0.262 RESID 19 (P): HA 4.440 4.440 4.350 0.090 RESID 19 (P): C 176.275 176.275 176.242 0.033 RESID 19 (P): CA 63.231 63.231 62.536 0.695 RESID 19 (P): CB 32.080 32.080 32.231 -0.151 RESID 20 (R): N 120.637 120.637 122.766 -2.129 RESID 20 (R): HA 4.358 4.358 3.933 0.425 RESID 20 (R): C 175.644 175.644 175.543 0.101 RESID 20 (R): CA 55.855 55.855 57.459 -1.604 RESID 20 (R): CB 30.748 30.748 30.153 0.595 RESID 20 (R): H 8.309 8.309 8.582 -0.273 RESID 21 (R): N 121.798 121.798 126.744 -4.946 RESID 21 (R): HA 4.530 4.530 4.593 -0.063 RESID 21 (R): CA 53.816 53.816 52.695 1.121 RESID 21 (R): CB 30.294 30.294 29.544 0.750 RESID 21 (R): H 8.314 8.314 8.261 0.053 RESID 22 (P): HA 4.450 4.450 4.404 0.046 RESID 22 (P): C 176.962 176.962 177.051 -0.089 RESID 22 (P): CA 63.255 63.255 62.755 0.500 RESID 22 (P): CB 31.931 31.931 31.771 0.160 RESID 23 (G): N 108.525 108.525 111.597 -3.072 RESID 23 (G): C 173.893 173.893 173.530 0.363 RESID 23 (G): CA 45.500 45.500 45.306 0.194 RESID 23 (G): H 8.481 8.481 8.529 -0.048 RESID 24 (L): N 120.847 120.847 121.347 -0.500 RESID 24 (L): HA 4.399 4.399 4.657 -0.258 RESID 24 (L): C 176.973 176.973 176.090 0.883 RESID 24 (L): CA 55.516 55.516 55.410 0.106 RESID 24 (L): CB 42.614 42.614 42.645 -0.031 RESID 24 (L): H 8.176 8.176 8.295 -0.119 RESID 25 (T): N 113.032 113.032 113.142 -0.110 RESID 25 (T): HA 4.367 4.367 4.411 -0.044 RESID 25 (T): C 174.192 174.192 175.069 -0.877 RESID 25 (T): CA 61.630 61.630 61.989 -0.359 RESID 25 (T): CB 69.972 69.972 68.766 1.206 RESID 25 (T): H 8.033 8.033 7.888 0.145 RESID 26 (R): N 122.940 122.940 121.544 1.396 RESID 26 (R): HA 4.361 4.361 4.129 0.232 RESID 26 (R): C 175.766 175.766 175.774 -0.008 RESID 26 (R): CA 55.871 55.871 55.896 -0.025 RESID 26 (R): CB 31.030 31.030 30.085 0.945 RESID 26 (R): H 8.328 8.328 7.949 0.379 RESID 27 (K): N 123.374 123.374 121.309 2.065 RESID 27 (K): HA 4.547 4.547 4.282 0.265 RESID 27 (K): CA 54.209 54.209 54.603 -0.394 RESID 27 (K): CB 32.455 32.455 32.551 -0.096 RESID 27 (K): H 8.368 8.368 8.409 -0.041 RESID 28 (P): HA 4.325 4.325 3.872 0.453 RESID 28 (P): C 176.220 176.220 174.865 1.355 RESID 28 (P): CA 63.166 63.166 63.340 -0.174 RESID 28 (P): CB 32.013 32.013 30.042 1.971 RESID 29 (Y): N 119.698 119.698 118.915 0.783 RESID 29 (Y): HA 4.438 4.438 4.012 0.426 RESID 29 (Y): C 174.901 174.901 175.388 -0.487 RESID 29 (Y): CA 57.951 57.951 58.080 -0.129 RESID 29 (Y): CB 38.720 38.720 37.236 1.484 RESID 29 (Y): H 8.102 8.102 7.961 0.141 RESID 30 (Q): N 123.695 123.695 116.598 7.097 RESID 30 (Q): HA 4.542 4.542 4.072 0.470 RESID 30 (Q): CA 53.098 53.098 56.428 -3.330 RESID 30 (Q): CB 29.669 29.669 27.284 2.385 RESID 30 (Q): H 7.978 7.978 8.695 -0.717 RESID 31 (P): HA 4.283 4.283 4.171 0.112 RESID 31 (P): C 176.220 176.220 176.442 -0.222 RESID 31 (P): CA 63.100 63.100 64.042 -0.942 RESID 31 (P): CB 31.950 31.950 31.960 -0.011 RESID 32 (Y): N 119.592 119.592 118.023 1.569 RESID 32 (Y): HA 4.493 4.493 4.174 0.319 RESID 32 (Y): C 174.746 174.746 173.717 1.029 RESID 32 (Y): CA 57.854 57.854 57.762 0.092 RESID 32 (Y): CB 38.684 38.684 36.901 1.782 RESID 32 (Y): H 8.095 8.095 7.978 0.117 RESID 33 (A): N 127.154 127.154 128.582 -1.428 RESID 33 (A): HA 4.515 4.515 4.313 0.202 RESID 33 (A): CA 50.249 50.249 50.638 -0.389 RESID 33 (A): CB 18.790 18.790 19.364 -0.574 RESID 33 (A): H 7.984 7.984 8.142 -0.158 RESID 34 (P): HA 4.321 4.321 4.336 -0.015 RESID 34 (P): C 176.641 176.641 176.068 0.573 RESID 34 (P): CA 63.002 63.002 63.328 -0.326 RESID 34 (P): CB 32.080 32.080 31.624 0.456 RESID 35 (A): N 123.287 123.287 127.085 -3.798 RESID 35 (A): HA 4.245 4.245 4.346 -0.101 RESID 35 (A): C 177.827 177.827 176.893 0.934 RESID 35 (A): CA 52.564 52.564 52.243 0.321 RESID 35 (A): CB 19.166 19.166 20.072 -0.906 RESID 35 (A): H 8.301 8.301 8.105 0.196 RESID 36 (R): N 119.435 119.435 120.268 -0.833 RESID 36 (R): HA 4.216 4.216 3.847 0.369 RESID 36 (R): C 175.754 175.754 175.651 0.103 RESID 36 (R): CA 56.124 56.124 55.754 0.370 RESID 36 (R): CB 30.666 30.666 27.887 2.779 RESID 36 (R): H 8.175 8.175 8.367 -0.192 RESID 37 (D): N 120.525 120.525 118.750 1.775 RESID 37 (D): HA 4.564 4.564 4.331 0.233 RESID 37 (D): C 176.142 176.142 176.274 -0.132 RESID 37 (D): CA 54.205 54.205 56.652 -2.447 RESID 37 (D): CB 41.090 41.090 40.783 0.307 RESID 37 (D): H 8.183 8.183 8.433 -0.250 RESID 38 (F): N 120.877 120.877 114.909 5.968 RESID 38 (F): HA 4.504 4.504 4.517 -0.013 RESID 38 (F): C 175.788 175.788 173.718 2.070 RESID 38 (F): CA 58.372 58.372 58.024 0.348 RESID 38 (F): CB 39.298 39.298 40.813 -1.515 RESID 38 (F): H 8.157 8.157 7.973 0.184 RESID 39 (A): N 123.938 123.938 121.869 2.069 RESID 39 (A): HA 4.205 4.205 3.977 0.228 RESID 39 (A): C 177.328 177.328 177.178 0.150 RESID 39 (A): CA 52.875 52.875 53.072 -0.197 RESID 39 (A): CB 19.056 19.056 16.633 2.423 RESID 39 (A): H 8.124 8.124 8.106 0.018 RESID 40 (A): N 121.465 121.465 118.945 2.520 RESID 40 (A): HA 4.203 4.203 4.092 0.111 RESID 40 (A): C 177.217 177.217 177.441 -0.224 RESID 40 (A): CA 52.520 52.520 52.506 0.014 RESID 40 (A): CB 19.056 19.056 17.668 1.388 RESID 40 (A): H 7.882 7.882 8.254 -0.372 RESID 41 (Y): N 119.040 119.040 116.170 2.870 RESID 41 (Y): HA 4.490 4.490 3.781 0.709 RESID 41 (Y): C 174.912 174.912 174.356 0.556 RESID 41 (Y): CA 57.851 57.851 58.857 -1.006 RESID 41 (Y): CB 38.725 38.725 37.599 1.126 RESID 41 (Y): H 7.929 7.929 8.786 -0.857 RESID 42 (R): N 124.965 124.965 121.678 3.287 RESID 42 (R): HA 4.530 4.530 4.100 0.430 RESID 42 (R): CA 53.187 53.187 55.988 -2.801 RESID 42 (R): CB 30.746 30.746 29.631 1.115 RESID 42 (R): H 7.855 7.855 7.583 0.272 N HA C CA CB H RESID 3 (N): 1.878 0.396 0.588 -0.504 0.355 0.239 RESID 4 (S): 1.359 0.257 0.855 -0.216 0.751 -0.313 RESID 5 (R): 2.562 0.084 0.030 -0.511 0.254 0.341 RESID 6 (R): -0.364 0.159 1.759 0.914 1.697 0.102 RESID 7 (N): -0.130 0.074 2.480 0.464 0.046 -0.051 RESID 8 (R): -2.023 0.076 1.621 -0.488 0.013 -0.277 RESID 9 (L): 0.993 -0.214 1.926 2.563 -0.101 0.498 RESID 10 (L): -2.077 0.345 0.304 -0.705 1.073 -0.880 RESID 11 (Q): -5.916 0.362 1.172 -0.066 0.577 -0.914 RESID 12 (S): 1.720 0.351 0.546 -0.085 1.506 -0.641 RESID 13 (D): 3.144 0.190 ----- -0.651 0.904 0.506 RESID 14 (Y): -0.699 0.135 0.252 0.021 0.058 -0.469 RESID 15 (M): -2.732 0.451 1.132 0.265 1.311 -0.271 RESID 16 (N): -3.351 0.133 -1.311 -1.888 -0.518 -0.690 RESID 17 (M): 1.992 0.314 -0.075 -2.081 1.572 -0.686 RESID 18 (T): 1.193 0.022 ----- 0.643 -0.612 0.262 RESID 19 (P): ----- 0.090 0.033 0.695 -0.151 ----- RESID 20 (R): -2.129 0.425 0.101 -1.604 0.595 -0.273 RESID 21 (R): -4.946 -0.063 ----- 1.121 0.750 0.053 RESID 22 (P): ----- 0.046 -0.089 0.500 0.160 ----- RESID 23 (G): -3.072 ----- 0.363 0.194 ----- -0.048 RESID 24 (L): -0.500 -0.258 0.883 0.106 -0.031 -0.119 RESID 25 (T): -0.110 -0.044 -0.877 -0.359 1.206 0.145 RESID 26 (R): 1.396 0.232 -0.008 -0.025 0.945 0.379 RESID 27 (K): 2.065 0.265 ----- -0.394 -0.096 -0.041 RESID 28 (P): ----- 0.453 1.355 -0.174 1.971 ----- RESID 29 (Y): 0.783 0.426 -0.487 -0.129 1.484 0.141 RESID 30 (Q): 7.097 0.470 ----- -3.330 2.385 -0.717 RESID 31 (P): ----- 0.112 -0.222 -0.942 -0.011 ----- RESID 32 (Y): 1.569 0.319 1.029 0.092 1.782 0.117 RESID 33 (A): -1.428 0.202 ----- -0.389 -0.574 -0.158 RESID 34 (P): ----- -0.015 0.573 -0.326 0.456 ----- RESID 35 (A): -3.798 -0.101 0.934 0.321 -0.906 0.196 RESID 36 (R): -0.833 0.369 0.103 0.370 2.779 -0.192 RESID 37 (D): 1.775 0.233 -0.132 -2.447 0.307 -0.250 RESID 38 (F): 5.968 -0.013 2.070 0.348 -1.515 0.184 RESID 39 (A): 2.069 0.228 0.150 -0.197 2.423 0.018 RESID 40 (A): 2.520 0.111 -0.224 0.014 1.388 -0.372 RESID 41 (Y): 2.870 0.709 0.556 -1.006 1.126 -0.857 RESID 42 (R): 3.287 0.430 ----- -2.801 1.115 0.272 DATA CS_STAT_INFO N RMS: 2.818 ppm Count: 35 Average Difference: -0.347 +/- 2.837 ppm DATA CS_STAT_INFO HA RMS: 0.283 ppm Count: 42 Average Difference: -0.203 +/- 0.199 ppm DATA CS_STAT_INFO C RMS: 0.979 ppm Count: 34 Average Difference: -0.528 +/- 0.837 ppm DATA CS_STAT_INFO CA RMS: 1.106 ppm Count: 41 Average Difference: 0.307 +/- 1.076 ppm DATA CS_STAT_INFO CB RMS: 1.163 ppm Count: 40 Average Difference: -0.687 +/- 0.950 ppm DATA CS_STAT_INFO HN RMS: 0.419 ppm Count: 35 Average Difference: 0.136 +/- 0.402 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.290 4.290 3.947 0.343 RESID 2 (T): C 174.565 174.565 173.627 0.938 RESID 2 (T): CA 62.413 62.413 62.244 0.169 RESID 2 (T): CB 69.752 69.752 69.450 0.302 RESID 3 (N): N 120.932 120.932 120.051 0.881 RESID 3 (N): HA 4.762 4.762 4.357 0.405 RESID 3 (N): C 175.242 175.242 174.630 0.612 RESID 3 (N): CA 53.218 53.218 53.776 -0.558 RESID 3 (N): CB 38.850 38.850 38.604 0.246 RESID 3 (N): H 8.656 8.656 8.307 0.349 RESID 4 (S): N 116.478 116.478 112.482 3.996 RESID 4 (S): HA 4.416 4.416 4.128 0.288 RESID 4 (S): C 174.898 174.898 173.736 1.162 RESID 4 (S): CA 58.770 58.770 58.726 0.044 RESID 4 (S): CB 63.814 63.814 63.002 0.812 RESID 4 (S): H 8.245 8.245 8.613 -0.368 RESID 5 (R): N 123.273 123.273 120.864 2.409 RESID 5 (R): HA 4.216 4.216 4.173 0.043 RESID 5 (R): C 176.918 176.918 175.875 1.043 RESID 5 (R): CA 57.083 57.083 57.169 -0.086 RESID 5 (R): CB 30.485 30.485 30.625 -0.140 RESID 5 (R): H 8.611 8.611 8.187 0.424 RESID 6 (R): N 120.420 120.420 124.310 -3.890 RESID 6 (R): HA 4.199 4.199 4.330 -0.131 RESID 6 (R): C 176.284 176.284 174.718 1.566 RESID 6 (R): CA 56.935 56.935 55.485 1.450 RESID 6 (R): CB 30.580 30.580 31.036 -0.456 RESID 6 (R): H 8.390 8.390 8.255 0.135 RESID 7 (N): N 118.850 118.850 120.347 -1.497 RESID 7 (N): HA 4.567 4.567 4.435 0.132 RESID 7 (N): C 176.918 176.918 175.759 1.159 RESID 7 (N): CA 53.890 53.890 53.132 0.758 RESID 7 (N): CB 38.850 38.850 38.508 0.342 RESID 7 (N): H 8.276 8.276 8.649 -0.373 RESID 8 (R): N 120.455 120.455 119.459 0.996 RESID 8 (R): HA 4.270 4.270 4.016 0.254 RESID 8 (R): C 177.672 177.672 176.507 1.165 RESID 8 (R): CA 57.250 57.250 58.051 -0.801 RESID 8 (R): CB 30.502 30.502 30.421 0.081 RESID 8 (R): H 8.386 8.386 8.308 0.078 RESID 9 (L): N 120.068 120.068 117.156 2.912 RESID 9 (L): HA 4.250 4.250 4.425 -0.175 RESID 9 (L): C 177.355 177.355 174.533 2.822 RESID 9 (L): CA 56.412 56.412 54.969 1.443 RESID 9 (L): CB 42.210 42.210 42.715 -0.505 RESID 9 (L): H 8.205 8.205 8.188 0.017 RESID 10 (L): N 118.045 118.045 117.300 0.745 RESID 10 (L): HA 4.310 4.310 4.122 0.188 RESID 10 (L): C 176.120 176.120 175.734 0.386 RESID 10 (L): CA 55.151 55.151 55.840 -0.688 RESID 10 (L): CB 42.570 42.570 41.206 1.364 RESID 10 (L): H 7.945 7.945 7.936 0.009 RESID 11 (Q): N 118.650 118.650 121.984 -3.334 RESID 11 (Q): HA 4.369 4.369 4.212 0.157 RESID 11 (Q): C 175.954 175.954 174.676 1.278 RESID 11 (Q): CA 56.019 56.019 56.056 -0.037 RESID 11 (Q): CB 29.383 29.383 29.004 0.379 RESID 11 (Q): H 7.930 7.930 8.716 -0.786 RESID 12 (S): N 115.913 115.913 115.426 0.487 RESID 12 (S): HA 4.365 4.365 4.243 0.122 RESID 12 (S): C 174.724 174.724 172.325 2.399 RESID 12 (S): CA 58.916 58.916 58.503 0.413 RESID 12 (S): CB 64.111 64.111 63.628 0.483 RESID 12 (S): H 7.998 7.998 8.387 -0.389 RESID 13 (D): N 122.250 122.250 119.294 2.956 RESID 13 (D): HA 4.521 4.521 4.867 -0.346 RESID 13 (D): CA 54.995 54.995 53.212 1.783 RESID 13 (D): CB 40.779 40.779 41.684 -0.905 RESID 13 (D): H 8.541 8.541 8.388 0.153 RESID 14 (Y): N 118.956 118.956 123.342 -4.386 RESID 14 (Y): HA 4.375 4.375 4.051 0.325 RESID 14 (Y): C 176.120 176.120 175.895 0.225 RESID 14 (Y): CA 59.334 59.334 59.925 -0.591 RESID 14 (Y): CB 38.720 38.720 38.767 -0.048 RESID 14 (Y): H 7.929 7.929 8.836 -0.907 RESID 15 (M): N 117.315 117.315 120.213 -2.898 RESID 15 (M): HA 4.490 4.490 4.126 0.364 RESID 15 (M): C 175.943 175.943 174.920 1.023 RESID 15 (M): CA 55.544 55.544 55.236 0.308 RESID 15 (M): CB 32.070 32.070 30.524 1.546 RESID 15 (M): H 7.882 7.882 8.128 -0.246 RESID 16 (N): N 117.761 117.761 121.309 -3.548 RESID 16 (N): HA 4.649 4.649 4.600 0.049 RESID 16 (N): C 175.024 175.024 175.936 -0.912 RESID 16 (N): CA 53.301 53.301 55.528 -2.227 RESID 16 (N): CB 38.811 38.811 38.864 -0.053 RESID 16 (N): H 7.981 7.981 8.768 -0.787 RESID 17 (M): N 119.840 119.840 116.963 2.877 RESID 17 (M): HA 4.434 4.434 4.197 0.237 RESID 17 (M): C 175.477 175.477 174.837 0.640 RESID 17 (M): CA 55.609 55.609 56.954 -1.345 RESID 17 (M): CB 33.275 33.275 31.841 1.434 RESID 17 (M): H 8.108 8.108 8.784 -0.676 RESID 18 (T): N 115.771 115.771 113.610 2.161 RESID 18 (T): HA 4.544 4.544 4.298 0.246 RESID 18 (T): CA 60.036 60.036 60.778 -0.742 RESID 18 (T): CB 69.708 69.708 70.892 -1.184 RESID 18 (T): H 8.022 8.022 7.565 0.457 RESID 19 (P): HA 4.440 4.440 4.593 -0.153 RESID 19 (P): C 176.275 176.275 176.656 -0.381 RESID 19 (P): CA 63.231 63.231 62.555 0.676 RESID 19 (P): CB 32.080 32.080 32.194 -0.114 RESID 20 (R): N 120.637 120.637 122.475 -1.838 RESID 20 (R): HA 4.358 4.358 3.986 0.372 RESID 20 (R): C 175.644 175.644 176.225 -0.581 RESID 20 (R): CA 55.855 55.855 57.229 -1.374 RESID 20 (R): CB 30.748 30.748 30.384 0.364 RESID 20 (R): H 8.309 8.309 8.114 0.195 RESID 21 (R): N 121.798 121.798 119.552 2.246 RESID 21 (R): HA 4.530 4.530 4.387 0.143 RESID 21 (R): CA 53.816 53.816 54.275 -0.459 RESID 21 (R): CB 30.294 30.294 29.613 0.681 RESID 21 (R): H 8.314 8.314 8.667 -0.353 RESID 22 (P): HA 4.450 4.450 4.382 0.068 RESID 22 (P): C 176.962 176.962 177.263 -0.301 RESID 22 (P): CA 63.255 63.255 62.430 0.825 RESID 22 (P): CB 31.931 31.931 30.250 1.681 RESID 23 (G): N 108.525 108.525 113.630 -5.105 RESID 23 (G): C 173.893 173.893 174.635 -0.742 RESID 23 (G): CA 45.500 45.500 45.409 0.091 RESID 23 (G): H 8.481 8.481 7.995 0.486 RESID 24 (L): N 120.847 120.847 120.246 0.601 RESID 24 (L): HA 4.399 4.399 4.225 0.174 RESID 24 (L): C 176.973 176.973 176.317 0.656 RESID 24 (L): CA 55.516 55.516 55.072 0.444 RESID 24 (L): CB 42.614 42.614 41.206 1.408 RESID 24 (L): H 8.176 8.176 8.414 -0.238 RESID 25 (T): N 113.032 113.032 113.262 -0.230 RESID 25 (T): HA 4.367 4.367 4.333 0.034 RESID 25 (T): C 174.192 174.192 174.510 -0.318 RESID 25 (T): CA 61.630 61.630 62.204 -0.574 RESID 25 (T): CB 69.972 69.972 69.071 0.901 RESID 25 (T): H 8.033 8.033 7.813 0.220 RESID 26 (R): N 122.940 122.940 122.061 0.879 RESID 26 (R): HA 4.361 4.361 4.142 0.219 RESID 26 (R): C 175.766 175.766 176.500 -0.734 RESID 26 (R): CA 55.871 55.871 56.522 -0.651 RESID 26 (R): CB 31.030 31.030 29.075 1.956 RESID 26 (R): H 8.328 8.328 8.330 -0.002 RESID 27 (K): N 123.374 123.374 121.168 2.206 RESID 27 (K): HA 4.547 4.547 4.251 0.296 RESID 27 (K): CA 54.209 54.209 57.933 -3.724 RESID 27 (K): CB 32.455 32.455 31.690 0.765 RESID 27 (K): H 8.368 8.368 8.558 -0.190 RESID 28 (P): HA 4.325 4.325 4.365 -0.040 RESID 28 (P): C 176.220 176.220 175.403 0.817 RESID 28 (P): CA 63.166 63.166 63.610 -0.444 RESID 28 (P): CB 32.013 32.013 32.079 -0.066 RESID 29 (Y): N 119.698 119.698 122.258 -2.560 RESID 29 (Y): HA 4.438 4.438 4.447 -0.009 RESID 29 (Y): C 174.901 174.901 174.246 0.655 RESID 29 (Y): CA 57.951 57.951 58.072 -0.121 RESID 29 (Y): CB 38.720 38.720 38.571 0.149 RESID 29 (Y): H 8.102 8.102 8.200 -0.098 RESID 30 (Q): N 123.695 123.695 118.896 4.799 RESID 30 (Q): HA 4.542 4.542 4.075 0.467 RESID 30 (Q): CA 53.098 53.098 56.527 -3.429 RESID 30 (Q): CB 29.669 29.669 26.973 2.696 RESID 30 (Q): H 7.978 7.978 8.461 -0.483 RESID 31 (P): HA 4.283 4.283 4.186 0.097 RESID 31 (P): C 176.220 176.220 175.965 0.255 RESID 31 (P): CA 63.100 63.100 63.925 -0.825 RESID 31 (P): CB 31.950 31.950 31.677 0.273 RESID 32 (Y): N 119.592 119.592 115.595 3.997 RESID 32 (Y): HA 4.493 4.493 4.244 0.249 RESID 32 (Y): C 174.746 174.746 173.799 0.947 RESID 32 (Y): CA 57.854 57.854 57.017 0.837 RESID 32 (Y): CB 38.684 38.684 36.638 2.046 RESID 32 (Y): H 8.095 8.095 7.923 0.172 RESID 33 (A): N 127.154 127.154 129.372 -2.218 RESID 33 (A): HA 4.515 4.515 4.444 0.071 RESID 33 (A): CA 50.249 50.249 50.111 0.138 RESID 33 (A): CB 18.790 18.790 19.852 -1.062 RESID 33 (A): H 7.984 7.984 8.197 -0.213 RESID 34 (P): HA 4.321 4.321 4.579 -0.258 RESID 34 (P): C 176.641 176.641 175.627 1.014 RESID 34 (P): CA 63.002 63.002 63.009 -0.007 RESID 34 (P): CB 32.080 32.080 32.328 -0.248 RESID 35 (A): N 123.287 123.287 127.759 -4.472 RESID 35 (A): HA 4.245 4.245 4.352 -0.107 RESID 35 (A): C 177.827 177.827 176.731 1.096 RESID 35 (A): CA 52.564 52.564 52.077 0.487 RESID 35 (A): CB 19.166 19.166 19.959 -0.793 RESID 35 (A): H 8.301 8.301 8.535 -0.234 RESID 36 (R): N 119.435 119.435 121.055 -1.620 RESID 36 (R): HA 4.216 4.216 3.937 0.279 RESID 36 (R): C 175.754 175.754 175.682 0.072 RESID 36 (R): CA 56.124 56.124 56.103 0.021 RESID 36 (R): CB 30.666 30.666 29.848 0.818 RESID 36 (R): H 8.175 8.175 8.199 -0.024 RESID 37 (D): N 120.525 120.525 122.524 -1.999 RESID 37 (D): HA 4.564 4.564 4.385 0.179 RESID 37 (D): C 176.142 176.142 176.706 -0.564 RESID 37 (D): CA 54.205 54.205 56.203 -1.998 RESID 37 (D): CB 41.090 41.090 41.119 -0.029 RESID 37 (D): H 8.183 8.183 8.557 -0.374 RESID 38 (F): N 120.877 120.877 115.269 5.608 RESID 38 (F): HA 4.504 4.504 4.444 0.060 RESID 38 (F): C 175.788 175.788 173.699 2.089 RESID 38 (F): CA 58.372 58.372 57.685 0.687 RESID 38 (F): CB 39.298 39.298 39.887 -0.589 RESID 38 (F): H 8.157 8.157 7.802 0.355 RESID 39 (A): N 123.938 123.938 122.850 1.088 RESID 39 (A): HA 4.205 4.205 4.029 0.176 RESID 39 (A): C 177.328 177.328 176.654 0.674 RESID 39 (A): CA 52.875 52.875 53.685 -0.810 RESID 39 (A): CB 19.056 19.056 16.829 2.227 RESID 39 (A): H 8.124 8.124 8.272 -0.148 RESID 40 (A): N 121.465 121.465 120.598 0.867 RESID 40 (A): HA 4.203 4.203 4.129 0.074 RESID 40 (A): C 177.217 177.217 177.408 -0.191 RESID 40 (A): CA 52.520 52.520 52.179 0.341 RESID 40 (A): CB 19.056 19.056 17.464 1.592 RESID 40 (A): H 7.882 7.882 8.051 -0.169 RESID 41 (Y): N 119.040 119.040 116.975 2.065 RESID 41 (Y): HA 4.490 4.490 3.951 0.539 RESID 41 (Y): C 174.912 174.912 174.596 0.316 RESID 41 (Y): CA 57.851 57.851 59.688 -1.837 RESID 41 (Y): CB 38.725 38.725 37.442 1.283 RESID 41 (Y): H 7.929 7.929 8.803 -0.874 RESID 42 (R): N 124.965 124.965 120.641 4.324 RESID 42 (R): HA 4.530 4.530 4.099 0.431 RESID 42 (R): CA 53.187 53.187 55.938 -2.751 RESID 42 (R): CB 30.746 30.746 29.983 0.763 RESID 42 (R): H 7.855 7.855 8.073 -0.218 N HA C CA CB H RESID 3 (N): 0.881 0.405 0.612 -0.558 0.246 0.349 RESID 4 (S): 3.996 0.288 1.162 0.044 0.812 -0.368 RESID 5 (R): 2.409 0.043 1.043 -0.086 -0.140 0.424 RESID 6 (R): -3.890 -0.131 1.566 1.450 -0.456 0.135 RESID 7 (N): -1.497 0.132 1.159 0.758 0.342 -0.373 RESID 8 (R): 0.996 0.254 1.165 -0.801 0.081 0.078 RESID 9 (L): 2.912 -0.175 2.822 1.443 -0.505 0.017 RESID 10 (L): 0.745 0.188 0.386 -0.688 1.364 0.009 RESID 11 (Q): -3.334 0.157 1.278 -0.037 0.379 -0.786 RESID 12 (S): 0.487 0.122 2.399 0.413 0.483 -0.389 RESID 13 (D): 2.956 -0.346 ----- 1.783 -0.905 0.153 RESID 14 (Y): -4.386 0.325 0.225 -0.591 -0.048 -0.907 RESID 15 (M): -2.898 0.364 1.023 0.308 1.546 -0.246 RESID 16 (N): -3.548 0.049 -0.912 -2.227 -0.053 -0.787 RESID 17 (M): 2.877 0.237 0.640 -1.345 1.434 -0.676 RESID 18 (T): 2.161 0.246 ----- -0.742 -1.184 0.457 RESID 19 (P): ----- -0.153 -0.381 0.676 -0.114 ----- RESID 20 (R): -1.838 0.372 -0.581 -1.374 0.364 0.195 RESID 21 (R): 2.246 0.143 ----- -0.459 0.681 -0.353 RESID 22 (P): ----- 0.068 -0.301 0.825 1.681 ----- RESID 23 (G): -5.105 ----- -0.742 0.091 ----- 0.486 RESID 24 (L): 0.601 0.174 0.656 0.444 1.408 -0.238 RESID 25 (T): -0.230 0.034 -0.318 -0.574 0.901 0.220 RESID 26 (R): 0.879 0.219 -0.734 -0.651 1.956 -0.002 RESID 27 (K): 2.206 0.296 ----- -3.724 0.765 -0.190 RESID 28 (P): ----- -0.040 0.817 -0.444 -0.066 ----- RESID 29 (Y): -2.560 -0.009 0.655 -0.121 0.149 -0.098 RESID 30 (Q): 4.799 0.467 ----- -3.429 2.696 -0.483 RESID 31 (P): ----- 0.097 0.255 -0.825 0.273 ----- RESID 32 (Y): 3.997 0.249 0.947 0.837 2.046 0.172 RESID 33 (A): -2.218 0.071 ----- 0.138 -1.062 -0.213 RESID 34 (P): ----- -0.258 1.014 -0.007 -0.248 ----- RESID 35 (A): -4.472 -0.107 1.096 0.487 -0.793 -0.234 RESID 36 (R): -1.620 0.279 0.072 0.021 0.818 -0.024 RESID 37 (D): -1.999 0.179 -0.564 -1.998 -0.029 -0.374 RESID 38 (F): 5.608 0.060 2.089 0.687 -0.589 0.355 RESID 39 (A): 1.088 0.176 0.674 -0.810 2.227 -0.148 RESID 40 (A): 0.867 0.074 -0.191 0.341 1.592 -0.169 RESID 41 (Y): 2.065 0.539 0.316 -1.837 1.283 -0.874 RESID 42 (R): 4.324 0.431 ----- -2.751 0.763 -0.218 DATA CS_STAT_INFO N RMS: 2.914 ppm Count: 35 Average Difference: -0.272 +/- 2.944 ppm DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 42 Average Difference: -0.158 +/- 0.201 ppm DATA CS_STAT_INFO C RMS: 1.063 ppm Count: 34 Average Difference: -0.597 +/- 0.893 ppm DATA CS_STAT_INFO CA RMS: 1.261 ppm Count: 41 Average Difference: 0.370 +/- 1.220 ppm DATA CS_STAT_INFO CB RMS: 1.062 ppm Count: 40 Average Difference: -0.510 +/- 0.943 ppm DATA CS_STAT_INFO HN RMS: 0.400 ppm Count: 35 Average Difference: 0.146 +/- 0.378 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.290 4.290 4.119 0.171 RESID 2 (T): C 174.565 174.565 173.537 1.028 RESID 2 (T): CA 62.413 62.413 62.111 0.302 RESID 2 (T): CB 69.752 69.752 69.386 0.366 RESID 3 (N): N 120.932 120.932 124.012 -3.080 RESID 3 (N): HA 4.762 4.762 4.711 0.051 RESID 3 (N): C 175.242 175.242 174.766 0.476 RESID 3 (N): CA 53.218 53.218 52.773 0.445 RESID 3 (N): CB 38.850 38.850 38.638 0.212 RESID 3 (N): H 8.656 8.656 8.412 0.244 RESID 4 (S): N 116.478 116.478 114.229 2.249 RESID 4 (S): HA 4.416 4.416 4.325 0.091 RESID 4 (S): C 174.898 174.898 173.936 0.962 RESID 4 (S): CA 58.770 58.770 58.604 0.166 RESID 4 (S): CB 63.814 63.814 62.281 1.533 RESID 4 (S): H 8.245 8.245 8.225 0.020 RESID 5 (R): N 123.273 123.273 121.330 1.943 RESID 5 (R): HA 4.216 4.216 4.160 0.056 RESID 5 (R): C 176.918 176.918 176.249 0.669 RESID 5 (R): CA 57.083 57.083 57.215 -0.132 RESID 5 (R): CB 30.485 30.485 30.374 0.111 RESID 5 (R): H 8.611 8.611 8.124 0.487 RESID 6 (R): N 120.420 120.420 118.007 2.413 RESID 6 (R): HA 4.199 4.199 4.336 -0.137 RESID 6 (R): C 176.284 176.284 174.093 2.191 RESID 6 (R): CA 56.935 56.935 55.438 1.497 RESID 6 (R): CB 30.580 30.580 29.248 1.332 RESID 6 (R): H 8.390 8.390 8.719 -0.329 RESID 7 (N): N 118.850 118.850 117.152 1.698 RESID 7 (N): HA 4.567 4.567 4.521 0.046 RESID 7 (N): C 176.918 176.918 175.232 1.686 RESID 7 (N): CA 53.890 53.890 53.065 0.825 RESID 7 (N): CB 38.850 38.850 38.589 0.261 RESID 7 (N): H 8.276 8.276 7.948 0.328 RESID 8 (R): N 120.455 120.455 121.857 -1.402 RESID 8 (R): HA 4.270 4.270 4.095 0.175 RESID 8 (R): C 177.672 177.672 175.590 2.082 RESID 8 (R): CA 57.250 57.250 57.856 -0.606 RESID 8 (R): CB 30.502 30.502 30.398 0.104 RESID 8 (R): H 8.386 8.386 8.651 -0.265 RESID 9 (L): N 120.068 120.068 117.992 2.076 RESID 9 (L): HA 4.250 4.250 4.474 -0.224 RESID 9 (L): C 177.355 177.355 175.902 1.453 RESID 9 (L): CA 56.412 56.412 54.114 2.298 RESID 9 (L): CB 42.210 42.210 42.605 -0.395 RESID 9 (L): H 8.205 8.205 7.932 0.273 RESID 10 (L): N 118.045 118.045 121.011 -2.966 RESID 10 (L): HA 4.310 4.310 3.896 0.414 RESID 10 (L): C 176.120 176.120 175.460 0.660 RESID 10 (L): CA 55.151 55.151 55.750 -0.599 RESID 10 (L): CB 42.570 42.570 41.374 1.196 RESID 10 (L): H 7.945 7.945 9.161 -1.216 RESID 11 (Q): N 118.650 118.650 122.043 -3.393 RESID 11 (Q): HA 4.369 4.369 4.147 0.222 RESID 11 (Q): C 175.954 175.954 174.582 1.372 RESID 11 (Q): CA 56.019 56.019 55.990 0.029 RESID 11 (Q): CB 29.383 29.383 29.022 0.361 RESID 11 (Q): H 7.930 7.930 8.288 -0.358 RESID 12 (S): N 115.913 115.913 115.915 -0.002 RESID 12 (S): HA 4.365 4.365 4.176 0.189 RESID 12 (S): C 174.724 174.724 173.531 1.193 RESID 12 (S): CA 58.916 58.916 58.324 0.592 RESID 12 (S): CB 64.111 64.111 63.275 0.836 RESID 12 (S): H 7.998 7.998 8.484 -0.486 RESID 13 (D): N 122.250 122.250 122.448 -0.198 RESID 13 (D): HA 4.521 4.521 4.624 -0.103 RESID 13 (D): CA 54.995 54.995 52.994 2.001 RESID 13 (D): CB 40.779 40.779 41.408 -0.629 RESID 13 (D): H 8.541 8.541 8.284 0.257 RESID 14 (Y): N 118.956 118.956 120.152 -1.196 RESID 14 (Y): HA 4.375 4.375 4.187 0.188 RESID 14 (Y): C 176.120 176.120 175.827 0.293 RESID 14 (Y): CA 59.334 59.334 59.440 -0.106 RESID 14 (Y): CB 38.720 38.720 38.599 0.121 RESID 14 (Y): H 7.929 7.929 8.398 -0.469 RESID 15 (M): N 117.315 117.315 118.959 -1.644 RESID 15 (M): HA 4.490 4.490 4.107 0.383 RESID 15 (M): C 175.943 175.943 174.429 1.514 RESID 15 (M): CA 55.544 55.544 55.159 0.385 RESID 15 (M): CB 32.070 32.070 30.700 1.370 RESID 15 (M): H 7.882 7.882 8.181 -0.299 RESID 16 (N): N 117.761 117.761 119.999 -2.238 RESID 16 (N): HA 4.649 4.649 4.498 0.151 RESID 16 (N): C 175.024 175.024 177.063 -2.039 RESID 16 (N): CA 53.301 53.301 55.293 -1.992 RESID 16 (N): CB 38.811 38.811 39.056 -0.245 RESID 16 (N): H 7.981 7.981 8.463 -0.482 RESID 17 (M): N 119.840 119.840 117.921 1.919 RESID 17 (M): HA 4.434 4.434 4.209 0.225 RESID 17 (M): C 175.477 175.477 175.377 0.100 RESID 17 (M): CA 55.609 55.609 57.562 -1.953 RESID 17 (M): CB 33.275 33.275 31.808 1.467 RESID 17 (M): H 8.108 8.108 8.823 -0.715 RESID 18 (T): N 115.771 115.771 113.863 1.908 RESID 18 (T): HA 4.544 4.544 4.434 0.110 RESID 18 (T): CA 60.036 60.036 59.863 0.173 RESID 18 (T): CB 69.708 69.708 70.385 -0.677 RESID 18 (T): H 8.022 8.022 7.556 0.466 RESID 19 (P): HA 4.440 4.440 4.385 0.055 RESID 19 (P): C 176.275 176.275 176.655 -0.380 RESID 19 (P): CA 63.231 63.231 62.669 0.562 RESID 19 (P): CB 32.080 32.080 32.126 -0.046 RESID 20 (R): N 120.637 120.637 122.263 -1.626 RESID 20 (R): HA 4.358 4.358 3.992 0.366 RESID 20 (R): C 175.644 175.644 175.738 -0.094 RESID 20 (R): CA 55.855 55.855 57.259 -1.404 RESID 20 (R): CB 30.748 30.748 30.392 0.356 RESID 20 (R): H 8.309 8.309 8.328 -0.019 RESID 21 (R): N 121.798 121.798 121.470 0.328 RESID 21 (R): HA 4.530 4.530 4.524 0.006 RESID 21 (R): CA 53.816 53.816 53.375 0.441 RESID 21 (R): CB 30.294 30.294 29.285 1.008 RESID 21 (R): H 8.314 8.314 8.571 -0.257 RESID 22 (P): HA 4.450 4.450 4.397 0.053 RESID 22 (P): C 176.962 176.962 177.007 -0.045 RESID 22 (P): CA 63.255 63.255 62.660 0.595 RESID 22 (P): CB 31.931 31.931 31.705 0.226 RESID 23 (G): N 108.525 108.525 112.359 -3.834 RESID 23 (G): C 173.893 173.893 174.179 -0.286 RESID 23 (G): CA 45.500 45.500 45.640 -0.140 RESID 23 (G): H 8.481 8.481 8.634 -0.153 RESID 24 (L): N 120.847 120.847 124.406 -3.559 RESID 24 (L): HA 4.399 4.399 4.642 -0.243 RESID 24 (L): C 176.973 176.973 176.251 0.722 RESID 24 (L): CA 55.516 55.516 55.111 0.405 RESID 24 (L): CB 42.614 42.614 43.035 -0.421 RESID 24 (L): H 8.176 8.176 8.082 0.094 RESID 25 (T): N 113.032 113.032 111.674 1.358 RESID 25 (T): HA 4.367 4.367 4.423 -0.056 RESID 25 (T): C 174.192 174.192 174.715 -0.523 RESID 25 (T): CA 61.630 61.630 61.552 0.078 RESID 25 (T): CB 69.972 69.972 69.061 0.911 RESID 25 (T): H 8.033 8.033 7.741 0.292 RESID 26 (R): N 122.940 122.940 122.702 0.238 RESID 26 (R): HA 4.361 4.361 4.152 0.209 RESID 26 (R): C 175.766 175.766 175.872 -0.106 RESID 26 (R): CA 55.871 55.871 55.991 -0.120 RESID 26 (R): CB 31.030 31.030 30.526 0.504 RESID 26 (R): H 8.328 8.328 8.006 0.322 RESID 27 (K): N 123.374 123.374 124.039 -0.665 RESID 27 (K): HA 4.547 4.547 4.094 0.453 RESID 27 (K): CA 54.209 54.209 56.504 -2.295 RESID 27 (K): CB 32.455 32.455 32.875 -0.420 RESID 27 (K): H 8.368 8.368 8.604 -0.236 RESID 28 (P): HA 4.325 4.325 4.373 -0.048 RESID 28 (P): C 176.220 176.220 175.047 1.173 RESID 28 (P): CA 63.166 63.166 62.233 0.933 RESID 28 (P): CB 32.013 32.013 29.858 2.155 RESID 29 (Y): N 119.698 119.698 117.282 2.416 RESID 29 (Y): HA 4.438 4.438 4.057 0.381 RESID 29 (Y): C 174.901 174.901 174.187 0.714 RESID 29 (Y): CA 57.951 57.951 58.364 -0.413 RESID 29 (Y): CB 38.720 38.720 37.133 1.587 RESID 29 (Y): H 8.102 8.102 8.158 -0.056 RESID 30 (Q): N 123.695 123.695 120.440 3.255 RESID 30 (Q): HA 4.542 4.542 4.300 0.242 RESID 30 (Q): CA 53.098 53.098 55.373 -2.275 RESID 30 (Q): CB 29.669 29.669 26.965 2.704 RESID 30 (Q): H 7.978 7.978 8.590 -0.612 RESID 31 (P): HA 4.283 4.283 4.230 0.053 RESID 31 (P): C 176.220 176.220 176.129 0.091 RESID 31 (P): CA 63.100 63.100 63.961 -0.861 RESID 31 (P): CB 31.950 31.950 31.662 0.288 RESID 32 (Y): N 119.592 119.592 118.194 1.398 RESID 32 (Y): HA 4.493 4.493 4.254 0.239 RESID 32 (Y): C 174.746 174.746 173.841 0.905 RESID 32 (Y): CA 57.854 57.854 57.266 0.588 RESID 32 (Y): CB 38.684 38.684 37.555 1.129 RESID 32 (Y): H 8.095 8.095 7.923 0.172 RESID 33 (A): N 127.154 127.154 129.475 -2.321 RESID 33 (A): HA 4.515 4.515 4.094 0.421 RESID 33 (A): CA 50.249 50.249 50.478 -0.229 RESID 33 (A): CB 18.790 18.790 19.934 -1.144 RESID 33 (A): H 7.984 7.984 8.066 -0.082 RESID 34 (P): HA 4.321 4.321 4.342 -0.021 RESID 34 (P): C 176.641 176.641 176.309 0.332 RESID 34 (P): CA 63.002 63.002 63.374 -0.373 RESID 34 (P): CB 32.080 32.080 31.879 0.201 RESID 35 (A): N 123.287 123.287 128.553 -5.266 RESID 35 (A): HA 4.245 4.245 4.180 0.065 RESID 35 (A): C 177.827 177.827 177.306 0.521 RESID 35 (A): CA 52.564 52.564 52.457 0.107 RESID 35 (A): CB 19.166 19.166 19.201 -0.035 RESID 35 (A): H 8.301 8.301 8.461 -0.160 RESID 36 (R): N 119.435 119.435 119.756 -0.321 RESID 36 (R): HA 4.216 4.216 4.216 -0.000 RESID 36 (R): C 175.754 175.754 174.637 1.117 RESID 36 (R): CA 56.124 56.124 55.134 0.990 RESID 36 (R): CB 30.666 30.666 29.783 0.883 RESID 36 (R): H 8.175 8.175 8.170 0.005 RESID 37 (D): N 120.525 120.525 121.986 -1.461 RESID 37 (D): HA 4.564 4.564 4.446 0.118 RESID 37 (D): C 176.142 176.142 175.466 0.676 RESID 37 (D): CA 54.205 54.205 54.170 0.035 RESID 37 (D): CB 41.090 41.090 41.384 -0.294 RESID 37 (D): H 8.183 8.183 8.424 -0.241 RESID 38 (F): N 120.877 120.877 117.539 3.338 RESID 38 (F): HA 4.504 4.504 4.758 -0.254 RESID 38 (F): C 175.788 175.788 175.336 0.452 RESID 38 (F): CA 58.372 58.372 57.906 0.466 RESID 38 (F): CB 39.298 39.298 40.075 -0.777 RESID 38 (F): H 8.157 8.157 8.331 -0.174 RESID 39 (A): N 123.938 123.938 123.029 0.909 RESID 39 (A): HA 4.205 4.205 4.261 -0.056 RESID 39 (A): C 177.328 177.328 178.644 -1.316 RESID 39 (A): CA 52.875 52.875 55.626 -2.751 RESID 39 (A): CB 19.056 19.056 18.332 0.724 RESID 39 (A): H 8.124 8.124 8.213 -0.089 RESID 40 (A): N 121.465 121.465 119.193 2.272 RESID 40 (A): HA 4.203 4.203 4.364 -0.161 RESID 40 (A): C 177.217 177.217 177.183 0.034 RESID 40 (A): CA 52.520 52.520 51.786 0.734 RESID 40 (A): CB 19.056 19.056 19.302 -0.246 RESID 40 (A): H 7.882 7.882 7.904 -0.022 RESID 41 (Y): N 119.040 119.040 119.511 -0.471 RESID 41 (Y): HA 4.490 4.490 3.742 0.748 RESID 41 (Y): C 174.912 174.912 173.966 0.946 RESID 41 (Y): CA 57.851 57.851 57.271 0.580 RESID 41 (Y): CB 38.725 38.725 36.315 2.410 RESID 41 (Y): H 7.929 7.929 7.846 0.083 RESID 42 (R): N 124.965 124.965 121.983 2.982 RESID 42 (R): HA 4.530 4.530 3.998 0.532 RESID 42 (R): CA 53.187 53.187 55.421 -2.234 RESID 42 (R): CB 30.746 30.746 29.640 1.106 RESID 42 (R): H 7.855 7.855 7.963 -0.108 N HA C CA CB H RESID 3 (N): -3.080 0.051 0.476 0.445 0.212 0.244 RESID 4 (S): 2.249 0.091 0.962 0.166 1.533 0.020 RESID 5 (R): 1.943 0.056 0.669 -0.132 0.111 0.487 RESID 6 (R): 2.413 -0.137 2.191 1.497 1.332 -0.329 RESID 7 (N): 1.698 0.046 1.686 0.825 0.261 0.328 RESID 8 (R): -1.402 0.175 2.082 -0.606 0.104 -0.265 RESID 9 (L): 2.076 -0.224 1.453 2.298 -0.395 0.273 RESID 10 (L): -2.966 0.414 0.660 -0.599 1.196 -1.216 RESID 11 (Q): -3.393 0.222 1.372 0.029 0.361 -0.358 RESID 12 (S): -0.002 0.189 1.193 0.592 0.836 -0.486 RESID 13 (D): -0.198 -0.103 ----- 2.001 -0.629 0.257 RESID 14 (Y): -1.196 0.188 0.293 -0.106 0.121 -0.469 RESID 15 (M): -1.644 0.383 1.514 0.385 1.370 -0.299 RESID 16 (N): -2.238 0.151 -2.039 -1.992 -0.245 -0.482 RESID 17 (M): 1.919 0.225 0.100 -1.953 1.467 -0.715 RESID 18 (T): 1.908 0.110 ----- 0.173 -0.677 0.466 RESID 19 (P): ----- 0.055 -0.380 0.562 -0.046 ----- RESID 20 (R): -1.626 0.366 -0.094 -1.404 0.356 -0.019 RESID 21 (R): 0.328 0.006 ----- 0.441 1.008 -0.257 RESID 22 (P): ----- 0.053 -0.045 0.595 0.226 ----- RESID 23 (G): -3.834 ----- -0.286 -0.140 ----- -0.153 RESID 24 (L): -3.559 -0.243 0.722 0.405 -0.421 0.094 RESID 25 (T): 1.358 -0.056 -0.523 0.078 0.911 0.292 RESID 26 (R): 0.238 0.209 -0.106 -0.120 0.504 0.322 RESID 27 (K): -0.665 0.453 ----- -2.295 -0.420 -0.236 RESID 28 (P): ----- -0.048 1.173 0.933 2.155 ----- RESID 29 (Y): 2.416 0.381 0.714 -0.413 1.587 -0.056 RESID 30 (Q): 3.255 0.242 ----- -2.275 2.704 -0.612 RESID 31 (P): ----- 0.053 0.091 -0.861 0.288 ----- RESID 32 (Y): 1.398 0.239 0.905 0.588 1.129 0.172 RESID 33 (A): -2.321 0.421 ----- -0.229 -1.144 -0.082 RESID 34 (P): ----- -0.021 0.332 -0.373 0.201 ----- RESID 35 (A): -5.266 0.065 0.521 0.107 -0.035 -0.160 RESID 36 (R): -0.321 -0.000 1.117 0.990 0.883 0.005 RESID 37 (D): -1.461 0.118 0.676 0.035 -0.294 -0.241 RESID 38 (F): 3.338 -0.254 0.452 0.466 -0.777 -0.174 RESID 39 (A): 0.909 -0.056 -1.316 -2.751 0.724 -0.089 RESID 40 (A): 2.272 -0.161 0.034 0.734 -0.246 -0.022 RESID 41 (Y): -0.471 0.748 0.946 0.580 2.410 0.083 RESID 42 (R): 2.982 0.532 ----- -2.234 1.106 -0.108 DATA CS_STAT_INFO N RMS: 2.284 ppm Count: 35 Average Difference: 0.084 +/- 2.316 ppm DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 42 Average Difference: -0.134 +/- 0.216 ppm DATA CS_STAT_INFO C RMS: 1.025 ppm Count: 34 Average Difference: -0.546 +/- 0.880 ppm DATA CS_STAT_INFO CA RMS: 1.127 ppm Count: 41 Average Difference: 0.079 +/- 1.138 ppm DATA CS_STAT_INFO CB RMS: 1.008 ppm Count: 40 Average Difference: -0.503 +/- 0.885 ppm DATA CS_STAT_INFO HN RMS: 0.368 ppm Count: 35 Average Difference: 0.108 +/- 0.357 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.290 4.290 4.127 0.163 RESID 2 (T): C 174.565 174.565 173.830 0.735 RESID 2 (T): CA 62.413 62.413 61.980 0.433 RESID 2 (T): CB 69.752 69.752 69.449 0.303 RESID 3 (N): N 120.932 120.932 123.933 -3.001 RESID 3 (N): HA 4.762 4.762 4.686 0.076 RESID 3 (N): C 175.242 175.242 174.520 0.722 RESID 3 (N): CA 53.218 53.218 52.760 0.458 RESID 3 (N): CB 38.850 38.850 38.827 0.023 RESID 3 (N): H 8.656 8.656 8.397 0.259 RESID 4 (S): N 116.478 116.478 114.103 2.375 RESID 4 (S): HA 4.416 4.416 4.315 0.101 RESID 4 (S): C 174.898 174.898 174.134 0.764 RESID 4 (S): CA 58.770 58.770 58.661 0.109 RESID 4 (S): CB 63.814 63.814 62.540 1.274 RESID 4 (S): H 8.245 8.245 8.236 0.009 RESID 5 (R): N 123.273 123.273 122.416 0.857 RESID 5 (R): HA 4.216 4.216 4.065 0.151 RESID 5 (R): C 176.918 176.918 176.628 0.290 RESID 5 (R): CA 57.083 57.083 57.327 -0.244 RESID 5 (R): CB 30.485 30.485 30.201 0.284 RESID 5 (R): H 8.611 8.611 8.281 0.330 RESID 6 (R): N 120.420 120.420 121.005 -0.585 RESID 6 (R): HA 4.199 4.199 3.948 0.251 RESID 6 (R): C 176.284 176.284 174.587 1.697 RESID 6 (R): CA 56.935 56.935 56.231 0.704 RESID 6 (R): CB 30.580 30.580 29.715 0.865 RESID 6 (R): H 8.390 8.390 8.139 0.251 RESID 7 (N): N 118.850 118.850 121.578 -2.728 RESID 7 (N): HA 4.567 4.567 4.513 0.054 RESID 7 (N): C 176.918 176.918 174.973 1.945 RESID 7 (N): CA 53.890 53.890 53.439 0.451 RESID 7 (N): CB 38.850 38.850 38.655 0.195 RESID 7 (N): H 8.276 8.276 8.594 -0.318 RESID 8 (R): N 120.455 120.455 122.869 -2.414 RESID 8 (R): HA 4.270 4.270 4.131 0.139 RESID 8 (R): C 177.672 177.672 176.621 1.051 RESID 8 (R): CA 57.250 57.250 57.495 -0.245 RESID 8 (R): CB 30.502 30.502 30.574 -0.072 RESID 8 (R): H 8.386 8.386 8.611 -0.225 RESID 9 (L): N 120.068 120.068 117.393 2.675 RESID 9 (L): HA 4.250 4.250 4.402 -0.152 RESID 9 (L): C 177.355 177.355 175.541 1.814 RESID 9 (L): CA 56.412 56.412 54.723 1.689 RESID 9 (L): CB 42.210 42.210 43.053 -0.843 RESID 9 (L): H 8.205 8.205 7.944 0.261 RESID 10 (L): N 118.045 118.045 119.067 -1.022 RESID 10 (L): HA 4.310 4.310 3.990 0.320 RESID 10 (L): C 176.120 176.120 175.602 0.518 RESID 10 (L): CA 55.151 55.151 55.999 -0.848 RESID 10 (L): CB 42.570 42.570 41.262 1.308 RESID 10 (L): H 7.945 7.945 8.580 -0.635 RESID 11 (Q): N 118.650 118.650 124.395 -5.745 RESID 11 (Q): HA 4.369 4.369 4.043 0.326 RESID 11 (Q): C 175.954 175.954 174.948 1.006 RESID 11 (Q): CA 56.019 56.019 55.953 0.066 RESID 11 (Q): CB 29.383 29.383 28.817 0.566 RESID 11 (Q): H 7.930 7.930 8.878 -0.948 RESID 12 (S): N 115.913 115.913 114.269 1.644 RESID 12 (S): HA 4.365 4.365 3.985 0.380 RESID 12 (S): C 174.724 174.724 174.407 0.317 RESID 12 (S): CA 58.916 58.916 58.835 0.081 RESID 12 (S): CB 64.111 64.111 62.677 1.434 RESID 12 (S): H 7.998 7.998 8.572 -0.574 RESID 13 (D): N 122.250 122.250 120.439 1.811 RESID 13 (D): HA 4.521 4.521 4.355 0.166 RESID 13 (D): CA 54.995 54.995 55.823 -0.828 RESID 13 (D): CB 40.779 40.779 40.030 0.749 RESID 13 (D): H 8.541 8.541 8.076 0.465 RESID 14 (Y): N 118.956 118.956 118.615 0.341 RESID 14 (Y): HA 4.375 4.375 4.453 -0.078 RESID 14 (Y): C 176.120 176.120 174.969 1.151 RESID 14 (Y): CA 59.334 59.334 57.676 1.658 RESID 14 (Y): CB 38.720 38.720 38.375 0.345 RESID 14 (Y): H 7.929 7.929 8.136 -0.207 RESID 15 (M): N 117.315 117.315 121.449 -4.134 RESID 15 (M): HA 4.490 4.490 4.041 0.449 RESID 15 (M): C 175.943 175.943 174.689 1.254 RESID 15 (M): CA 55.544 55.544 54.380 1.163 RESID 15 (M): CB 32.070 32.070 30.763 1.307 RESID 15 (M): H 7.882 7.882 8.386 -0.504 RESID 16 (N): N 117.761 117.761 121.800 -4.039 RESID 16 (N): HA 4.649 4.649 4.019 0.630 RESID 16 (N): C 175.024 175.024 176.583 -1.559 RESID 16 (N): CA 53.301 53.301 54.531 -1.230 RESID 16 (N): CB 38.811 38.811 39.254 -0.443 RESID 16 (N): H 7.981 7.981 8.268 -0.287 RESID 17 (M): N 119.840 119.840 117.095 2.745 RESID 17 (M): HA 4.434 4.434 4.131 0.303 RESID 17 (M): C 175.477 175.477 175.553 -0.076 RESID 17 (M): CA 55.609 55.609 57.862 -2.253 RESID 17 (M): CB 33.275 33.275 31.791 1.484 RESID 17 (M): H 8.108 8.108 8.792 -0.684 RESID 18 (T): N 115.771 115.771 113.626 2.145 RESID 18 (T): HA 4.544 4.544 4.331 0.213 RESID 18 (T): CA 60.036 60.036 60.900 -0.864 RESID 18 (T): CB 69.708 69.708 70.473 -0.765 RESID 18 (T): H 8.022 8.022 7.610 0.412 RESID 19 (P): HA 4.440 4.440 4.356 0.084 RESID 19 (P): C 176.275 176.275 175.868 0.407 RESID 19 (P): CA 63.231 63.231 63.041 0.190 RESID 19 (P): CB 32.080 32.080 32.347 -0.267 RESID 20 (R): N 120.637 120.637 120.835 -0.198 RESID 20 (R): HA 4.358 4.358 4.042 0.316 RESID 20 (R): C 175.644 175.644 175.162 0.482 RESID 20 (R): CA 55.855 55.855 56.692 -0.837 RESID 20 (R): CB 30.748 30.748 30.324 0.424 RESID 20 (R): H 8.309 8.309 8.354 -0.045 RESID 21 (R): N 121.798 121.798 125.717 -3.919 RESID 21 (R): HA 4.530 4.530 4.676 -0.146 RESID 21 (R): CA 53.816 53.816 52.989 0.827 RESID 21 (R): CB 30.294 30.294 30.408 -0.114 RESID 21 (R): H 8.314 8.314 8.246 0.068 RESID 22 (P): HA 4.450 4.450 4.439 0.011 RESID 22 (P): C 176.962 176.962 176.842 0.120 RESID 22 (P): CA 63.255 63.255 62.757 0.498 RESID 22 (P): CB 31.931 31.931 31.926 0.005 RESID 23 (G): N 108.525 108.525 111.881 -3.356 RESID 23 (G): C 173.893 173.893 174.309 -0.416 RESID 23 (G): CA 45.500 45.500 44.946 0.554 RESID 23 (G): H 8.481 8.481 8.528 -0.047 RESID 24 (L): N 120.847 120.847 122.702 -1.855 RESID 24 (L): HA 4.399 4.399 4.600 -0.201 RESID 24 (L): C 176.973 176.973 176.849 0.124 RESID 24 (L): CA 55.516 55.516 54.654 0.862 RESID 24 (L): CB 42.614 42.614 42.786 -0.172 RESID 24 (L): H 8.176 8.176 8.213 -0.037 RESID 25 (T): N 113.032 113.032 111.864 1.168 RESID 25 (T): HA 4.367 4.367 4.349 0.018 RESID 25 (T): C 174.192 174.192 175.271 -1.079 RESID 25 (T): CA 61.630 61.630 61.514 0.116 RESID 25 (T): CB 69.972 69.972 68.999 0.973 RESID 25 (T): H 8.033 8.033 7.767 0.266 RESID 26 (R): N 122.940 122.940 124.203 -1.263 RESID 26 (R): HA 4.361 4.361 4.223 0.138 RESID 26 (R): C 175.766 175.766 175.754 0.012 RESID 26 (R): CA 55.871 55.871 56.500 -0.629 RESID 26 (R): CB 31.030 31.030 30.730 0.300 RESID 26 (R): H 8.328 8.328 7.982 0.346 RESID 27 (K): N 123.374 123.374 126.719 -3.345 RESID 27 (K): HA 4.547 4.547 4.474 0.073 RESID 27 (K): CA 54.209 54.209 54.431 -0.222 RESID 27 (K): CB 32.455 32.455 32.639 -0.183 RESID 27 (K): H 8.368 8.368 8.489 -0.121 RESID 28 (P): HA 4.325 4.325 4.286 0.039 RESID 28 (P): C 176.220 176.220 175.266 0.954 RESID 28 (P): CA 63.166 63.166 62.864 0.302 RESID 28 (P): CB 32.013 32.013 29.463 2.550 RESID 29 (Y): N 119.698 119.698 119.890 -0.192 RESID 29 (Y): HA 4.438 4.438 4.092 0.346 RESID 29 (Y): C 174.901 174.901 174.588 0.313 RESID 29 (Y): CA 57.951 57.951 58.603 -0.652 RESID 29 (Y): CB 38.720 38.720 36.762 1.958 RESID 29 (Y): H 8.102 8.102 8.754 -0.652 RESID 30 (Q): N 123.695 123.695 120.036 3.659 RESID 30 (Q): HA 4.542 4.542 4.310 0.232 RESID 30 (Q): CA 53.098 53.098 55.245 -2.147 RESID 30 (Q): CB 29.669 29.669 26.871 2.798 RESID 30 (Q): H 7.978 7.978 8.317 -0.339 RESID 31 (P): HA 4.283 4.283 4.251 0.032 RESID 31 (P): C 176.220 176.220 175.928 0.292 RESID 31 (P): CA 63.100 63.100 63.988 -0.888 RESID 31 (P): CB 31.950 31.950 31.603 0.347 RESID 32 (Y): N 119.592 119.592 118.758 0.834 RESID 32 (Y): HA 4.493 4.493 4.259 0.234 RESID 32 (Y): C 174.746 174.746 173.904 0.842 RESID 32 (Y): CA 57.854 57.854 57.264 0.590 RESID 32 (Y): CB 38.684 38.684 37.543 1.141 RESID 32 (Y): H 8.095 8.095 7.984 0.111 RESID 33 (A): N 127.154 127.154 129.616 -2.462 RESID 33 (A): HA 4.515 4.515 4.170 0.345 RESID 33 (A): CA 50.249 50.249 50.322 -0.073 RESID 33 (A): CB 18.790 18.790 20.046 -1.256 RESID 33 (A): H 7.984 7.984 8.060 -0.076 RESID 34 (P): HA 4.321 4.321 4.313 0.008 RESID 34 (P): C 176.641 176.641 175.986 0.655 RESID 34 (P): CA 63.002 63.002 63.372 -0.370 RESID 34 (P): CB 32.080 32.080 31.797 0.283 RESID 35 (A): N 123.287 123.287 127.305 -4.018 RESID 35 (A): HA 4.245 4.245 4.364 -0.119 RESID 35 (A): C 177.827 177.827 177.106 0.721 RESID 35 (A): CA 52.564 52.564 52.279 0.285 RESID 35 (A): CB 19.166 19.166 19.525 -0.359 RESID 35 (A): H 8.301 8.301 8.369 -0.068 RESID 36 (R): N 119.435 119.435 119.588 -0.153 RESID 36 (R): HA 4.216 4.216 3.980 0.236 RESID 36 (R): C 175.754 175.754 174.702 1.052 RESID 36 (R): CA 56.124 56.124 56.690 -0.566 RESID 36 (R): CB 30.666 30.666 29.274 1.392 RESID 36 (R): H 8.175 8.175 8.077 0.098 RESID 37 (D): N 120.525 120.525 117.945 2.580 RESID 37 (D): HA 4.564 4.564 4.805 -0.241 RESID 37 (D): C 176.142 176.142 175.055 1.087 RESID 37 (D): CA 54.205 54.205 53.579 0.626 RESID 37 (D): CB 41.090 41.090 41.861 -0.771 RESID 37 (D): H 8.183 8.183 8.182 0.001 RESID 38 (F): N 120.877 120.877 117.821 3.056 RESID 38 (F): HA 4.504 4.504 4.590 -0.086 RESID 38 (F): C 175.788 175.788 173.653 2.135 RESID 38 (F): CA 58.372 58.372 58.153 0.219 RESID 38 (F): CB 39.298 39.298 40.413 -1.115 RESID 38 (F): H 8.157 8.157 8.087 0.070 RESID 39 (A): N 123.938 123.938 121.554 2.384 RESID 39 (A): HA 4.205 4.205 3.997 0.208 RESID 39 (A): C 177.328 177.328 176.760 0.568 RESID 39 (A): CA 52.875 52.875 53.525 -0.650 RESID 39 (A): CB 19.056 19.056 16.980 2.076 RESID 39 (A): H 8.124 8.124 8.272 -0.148 RESID 40 (A): N 121.465 121.465 116.952 4.513 RESID 40 (A): HA 4.203 4.203 4.087 0.116 RESID 40 (A): C 177.217 177.217 177.206 0.011 RESID 40 (A): CA 52.520 52.520 52.447 0.073 RESID 40 (A): CB 19.056 19.056 17.522 1.534 RESID 40 (A): H 7.882 7.882 7.741 0.141 RESID 41 (Y): N 119.040 119.040 115.509 3.531 RESID 41 (Y): HA 4.490 4.490 3.911 0.579 RESID 41 (Y): C 174.912 174.912 174.683 0.229 RESID 41 (Y): CA 57.851 57.851 59.591 -1.740 RESID 41 (Y): CB 38.725 38.725 37.619 1.106 RESID 41 (Y): H 7.929 7.929 8.704 -0.775 RESID 42 (R): N 124.965 124.965 120.402 4.563 RESID 42 (R): HA 4.530 4.530 4.105 0.425 RESID 42 (R): CA 53.187 53.187 56.068 -2.881 RESID 42 (R): CB 30.746 30.746 29.820 0.926 RESID 42 (R): H 7.855 7.855 7.424 0.431 N HA C CA CB H RESID 3 (N): -3.001 0.076 0.722 0.458 0.023 0.259 RESID 4 (S): 2.375 0.101 0.764 0.109 1.274 0.009 RESID 5 (R): 0.857 0.151 0.290 -0.244 0.284 0.330 RESID 6 (R): -0.585 0.251 1.697 0.704 0.865 0.251 RESID 7 (N): -2.728 0.054 1.945 0.451 0.195 -0.318 RESID 8 (R): -2.414 0.139 1.051 -0.245 -0.072 -0.225 RESID 9 (L): 2.675 -0.152 1.814 1.689 -0.843 0.261 RESID 10 (L): -1.022 0.320 0.518 -0.848 1.308 -0.635 RESID 11 (Q): -5.745 0.326 1.006 0.066 0.566 -0.948 RESID 12 (S): 1.644 0.380 0.317 0.081 1.434 -0.574 RESID 13 (D): 1.811 0.166 ----- -0.828 0.749 0.465 RESID 14 (Y): 0.341 -0.078 1.151 1.658 0.345 -0.207 RESID 15 (M): -4.134 0.449 1.254 1.163 1.307 -0.504 RESID 16 (N): -4.039 0.630 -1.559 -1.230 -0.443 -0.287 RESID 17 (M): 2.745 0.303 -0.076 -2.253 1.484 -0.684 RESID 18 (T): 2.145 0.213 ----- -0.864 -0.765 0.412 RESID 19 (P): ----- 0.084 0.407 0.190 -0.267 ----- RESID 20 (R): -0.198 0.316 0.482 -0.837 0.424 -0.045 RESID 21 (R): -3.919 -0.146 ----- 0.827 -0.114 0.068 RESID 22 (P): ----- 0.011 0.120 0.498 0.005 ----- RESID 23 (G): -3.356 ----- -0.416 0.554 ----- -0.047 RESID 24 (L): -1.855 -0.201 0.124 0.862 -0.172 -0.037 RESID 25 (T): 1.168 0.018 -1.079 0.116 0.973 0.266 RESID 26 (R): -1.263 0.138 0.012 -0.629 0.300 0.346 RESID 27 (K): -3.345 0.073 ----- -0.222 -0.183 -0.121 RESID 28 (P): ----- 0.039 0.954 0.302 2.550 ----- RESID 29 (Y): -0.192 0.346 0.313 -0.652 1.958 -0.652 RESID 30 (Q): 3.659 0.232 ----- -2.147 2.798 -0.339 RESID 31 (P): ----- 0.032 0.292 -0.888 0.347 ----- RESID 32 (Y): 0.834 0.234 0.842 0.590 1.141 0.111 RESID 33 (A): -2.462 0.345 ----- -0.073 -1.256 -0.076 RESID 34 (P): ----- 0.008 0.655 -0.370 0.283 ----- RESID 35 (A): -4.018 -0.119 0.721 0.285 -0.359 -0.068 RESID 36 (R): -0.153 0.236 1.052 -0.566 1.392 0.098 RESID 37 (D): 2.580 -0.241 1.087 0.626 -0.771 0.001 RESID 38 (F): 3.056 -0.086 2.135 0.219 -1.115 0.070 RESID 39 (A): 2.384 0.208 0.568 -0.650 2.076 -0.148 RESID 40 (A): 4.513 0.116 0.011 0.073 1.534 0.141 RESID 41 (Y): 3.531 0.579 0.229 -1.740 1.106 -0.775 RESID 42 (R): 4.563 0.425 ----- -2.881 0.926 0.431 DATA CS_STAT_INFO N RMS: 2.817 ppm Count: 35 Average Difference: 0.101 +/- 2.856 ppm DATA CS_STAT_INFO HA RMS: 0.248 ppm Count: 42 Average Difference: -0.152 +/- 0.198 ppm DATA CS_STAT_INFO C RMS: 0.959 ppm Count: 34 Average Difference: -0.592 +/- 0.765 ppm DATA CS_STAT_INFO CA RMS: 0.977 ppm Count: 41 Average Difference: 0.152 +/- 0.977 ppm DATA CS_STAT_INFO CB RMS: 1.096 ppm Count: 40 Average Difference: -0.540 +/- 0.966 ppm DATA CS_STAT_INFO HN RMS: 0.376 ppm Count: 35 Average Difference: 0.091 +/- 0.370 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (T): HA 4.290 4.290 4.033 0.257 RESID 2 (T): C 174.565 174.565 173.558 1.007 RESID 2 (T): CA 62.413 62.413 63.711 -1.298 RESID 2 (T): CB 69.752 69.752 68.054 1.698 RESID 3 (N): N 120.932 120.932 120.802 0.130 RESID 3 (N): HA 4.762 4.762 4.413 0.349 RESID 3 (N): C 175.242 175.242 174.543 0.699 RESID 3 (N): CA 53.218 53.218 53.522 -0.304 RESID 3 (N): CB 38.850 38.850 38.418 0.432 RESID 3 (N): H 8.656 8.656 8.636 0.020 RESID 4 (S): N 116.478 116.478 112.390 4.088 RESID 4 (S): HA 4.416 4.416 4.111 0.305 RESID 4 (S): C 174.898 174.898 173.983 0.915 RESID 4 (S): CA 58.770 58.770 58.956 -0.186 RESID 4 (S): CB 63.814 63.814 62.862 0.952 RESID 4 (S): H 8.245 8.245 8.457 -0.212 RESID 5 (R): N 123.273 123.273 121.324 1.949 RESID 5 (R): HA 4.216 4.216 4.089 0.127 RESID 5 (R): C 176.918 176.918 176.982 -0.064 RESID 5 (R): CA 57.083 57.083 57.585 -0.502 RESID 5 (R): CB 30.485 30.485 30.185 0.300 RESID 5 (R): H 8.611 8.611 8.188 0.423 RESID 6 (R): N 120.420 120.420 120.701 -0.281 RESID 6 (R): HA 4.199 4.199 3.926 0.273 RESID 6 (R): C 176.284 176.284 174.732 1.552 RESID 6 (R): CA 56.935 56.935 56.261 0.674 RESID 6 (R): CB 30.580 30.580 29.883 0.697 RESID 6 (R): H 8.390 8.390 8.258 0.132 RESID 7 (N): N 118.850 118.850 120.016 -1.166 RESID 7 (N): HA 4.567 4.567 4.459 0.108 RESID 7 (N): C 176.918 176.918 175.626 1.292 RESID 7 (N): CA 53.890 53.890 53.299 0.591 RESID 7 (N): CB 38.850 38.850 38.182 0.668 RESID 7 (N): H 8.276 8.276 8.696 -0.420 RESID 8 (R): N 120.455 120.455 120.044 0.411 RESID 8 (R): HA 4.270 4.270 4.115 0.155 RESID 8 (R): C 177.672 177.672 176.739 0.933 RESID 8 (R): CA 57.250 57.250 58.211 -0.961 RESID 8 (R): CB 30.502 30.502 30.408 0.094 RESID 8 (R): H 8.386 8.386 8.276 0.110 RESID 9 (L): N 120.068 120.068 118.790 1.278 RESID 9 (L): HA 4.250 4.250 4.353 -0.103 RESID 9 (L): C 177.355 177.355 175.494 1.861 RESID 9 (L): CA 56.412 56.412 54.442 1.970 RESID 9 (L): CB 42.210 42.210 42.293 -0.083 RESID 9 (L): H 8.205 8.205 7.899 0.306 RESID 10 (L): N 118.045 118.045 119.727 -1.682 RESID 10 (L): HA 4.310 4.310 3.952 0.358 RESID 10 (L): C 176.120 176.120 175.946 0.174 RESID 10 (L): CA 55.151 55.151 55.627 -0.476 RESID 10 (L): CB 42.570 42.570 41.328 1.242 RESID 10 (L): H 7.945 7.945 8.331 -0.386 RESID 11 (Q): N 118.650 118.650 124.381 -5.731 RESID 11 (Q): HA 4.369 4.369 4.018 0.351 RESID 11 (Q): C 175.954 175.954 174.509 1.445 RESID 11 (Q): CA 56.019 56.019 55.896 0.123 RESID 11 (Q): CB 29.383 29.383 28.838 0.545 RESID 11 (Q): H 7.930 7.930 8.847 -0.917 RESID 12 (S): N 115.913 115.913 115.457 0.456 RESID 12 (S): HA 4.365 4.365 4.211 0.154 RESID 12 (S): C 174.724 174.724 173.462 1.262 RESID 12 (S): CA 58.916 58.916 58.330 0.586 RESID 12 (S): CB 64.111 64.111 63.449 0.662 RESID 12 (S): H 7.998 7.998 8.412 -0.414 RESID 13 (D): N 122.250 122.250 122.259 -0.009 RESID 13 (D): HA 4.521 4.521 4.590 -0.069 RESID 13 (D): CA 54.995 54.995 53.127 1.869 RESID 13 (D): CB 40.779 40.779 41.318 -0.539 RESID 13 (D): H 8.541 8.541 8.304 0.237 RESID 14 (Y): N 118.956 118.956 122.318 -3.362 RESID 14 (Y): HA 4.375 4.375 4.122 0.253 RESID 14 (Y): C 176.120 176.120 175.897 0.223 RESID 14 (Y): CA 59.334 59.334 59.716 -0.382 RESID 14 (Y): CB 38.720 38.720 38.645 0.075 RESID 14 (Y): H 7.929 7.929 8.504 -0.575 RESID 15 (M): N 117.315 117.315 119.029 -1.714 RESID 15 (M): HA 4.490 4.490 4.140 0.350 RESID 15 (M): C 175.943 175.943 174.622 1.321 RESID 15 (M): CA 55.544 55.544 55.212 0.333 RESID 15 (M): CB 32.070 32.070 31.208 0.862 RESID 15 (M): H 7.882 7.882 8.154 -0.272 RESID 16 (N): N 117.761 117.761 120.785 -3.024 RESID 16 (N): HA 4.649 4.649 4.488 0.161 RESID 16 (N): C 175.024 175.024 176.668 -1.644 RESID 16 (N): CA 53.301 53.301 55.583 -2.282 RESID 16 (N): CB 38.811 38.811 39.114 -0.303 RESID 16 (N): H 7.981 7.981 8.583 -0.602 RESID 17 (M): N 119.840 119.840 118.237 1.603 RESID 17 (M): HA 4.434 4.434 4.120 0.314 RESID 17 (M): C 175.477 175.477 175.456 0.021 RESID 17 (M): CA 55.609 55.609 57.571 -1.962 RESID 17 (M): CB 33.275 33.275 31.759 1.516 RESID 17 (M): H 8.108 8.108 8.815 -0.707 RESID 18 (T): N 115.771 115.771 113.550 2.221 RESID 18 (T): HA 4.544 4.544 4.489 0.055 RESID 18 (T): CA 60.036 60.036 59.563 0.473 RESID 18 (T): CB 69.708 69.708 70.457 -0.748 RESID 18 (T): H 8.022 8.022 7.538 0.484 RESID 19 (P): HA 4.440 4.440 4.573 -0.133 RESID 19 (P): C 176.275 176.275 176.896 -0.621 RESID 19 (P): CA 63.231 63.231 62.478 0.752 RESID 19 (P): CB 32.080 32.080 32.455 -0.375 RESID 20 (R): N 120.637 120.637 121.496 -0.859 RESID 20 (R): HA 4.358 4.358 4.021 0.337 RESID 20 (R): C 175.644 175.644 175.859 -0.215 RESID 20 (R): CA 55.855 55.855 57.168 -1.313 RESID 20 (R): CB 30.748 30.748 30.336 0.412 RESID 20 (R): H 8.309 8.309 8.368 -0.059 RESID 21 (R): N 121.798 121.798 120.991 0.807 RESID 21 (R): HA 4.530 4.530 4.517 0.013 RESID 21 (R): CA 53.816 53.816 53.692 0.124 RESID 21 (R): CB 30.294 30.294 29.439 0.856 RESID 21 (R): H 8.314 8.314 8.505 -0.191 RESID 22 (P): HA 4.450 4.450 4.424 0.026 RESID 22 (P): C 176.962 176.962 177.034 -0.072 RESID 22 (P): CA 63.255 63.255 62.806 0.449 RESID 22 (P): CB 31.931 31.931 32.228 -0.297 RESID 23 (G): N 108.525 108.525 110.896 -2.371 RESID 23 (G): C 173.893 173.893 174.225 -0.332 RESID 23 (G): CA 45.500 45.500 45.264 0.236 RESID 23 (G): H 8.481 8.481 8.415 0.066 RESID 24 (L): N 120.847 120.847 124.240 -3.393 RESID 24 (L): HA 4.399 4.399 4.668 -0.269 RESID 24 (L): C 176.973 176.973 176.768 0.205 RESID 24 (L): CA 55.516 55.516 55.047 0.469 RESID 24 (L): CB 42.614 42.614 42.372 0.242 RESID 24 (L): H 8.176 8.176 8.314 -0.138 RESID 25 (T): N 113.032 113.032 111.722 1.310 RESID 25 (T): HA 4.367 4.367 4.420 -0.053 RESID 25 (T): C 174.192 174.192 175.043 -0.851 RESID 25 (T): CA 61.630 61.630 61.490 0.140 RESID 25 (T): CB 69.972 69.972 69.172 0.800 RESID 25 (T): H 8.033 8.033 7.693 0.340 RESID 26 (R): N 122.940 122.940 124.508 -1.568 RESID 26 (R): HA 4.361 4.361 4.143 0.218 RESID 26 (R): C 175.766 175.766 176.224 -0.458 RESID 26 (R): CA 55.871 55.871 56.243 -0.372 RESID 26 (R): CB 31.030 31.030 30.566 0.464 RESID 26 (R): H 8.328 8.328 8.252 0.076 RESID 27 (K): N 123.374 123.374 126.294 -2.920 RESID 27 (K): HA 4.547 4.547 4.167 0.380 RESID 27 (K): CA 54.209 54.209 57.057 -2.848 RESID 27 (K): CB 32.455 32.455 32.088 0.367 RESID 27 (K): H 8.368 8.368 8.421 -0.053 RESID 28 (P): HA 4.325 4.325 4.364 -0.039 RESID 28 (P): C 176.220 176.220 175.175 1.045 RESID 28 (P): CA 63.166 63.166 62.399 0.767 RESID 28 (P): CB 32.013 32.013 29.879 2.134 RESID 29 (Y): N 119.698 119.698 117.289 2.409 RESID 29 (Y): HA 4.438 4.438 3.989 0.449 RESID 29 (Y): C 174.901 174.901 175.444 -0.543 RESID 29 (Y): CA 57.951 57.951 57.343 0.608 RESID 29 (Y): CB 38.720 38.720 36.454 2.266 RESID 29 (Y): H 8.102 8.102 7.818 0.284 RESID 30 (Q): N 123.695 123.695 120.617 3.078 RESID 30 (Q): HA 4.542 4.542 4.142 0.400 RESID 30 (Q): CA 53.098 53.098 56.721 -3.623 RESID 30 (Q): CB 29.669 29.669 27.237 2.432 RESID 30 (Q): H 7.978 7.978 8.748 -0.770 RESID 31 (P): HA 4.283 4.283 4.059 0.224 RESID 31 (P): C 176.220 176.220 175.719 0.501 RESID 31 (P): CA 63.100 63.100 64.253 -1.153 RESID 31 (P): CB 31.950 31.950 31.539 0.411 RESID 32 (Y): N 119.592 119.592 114.439 5.153 RESID 32 (Y): HA 4.493 4.493 4.254 0.239 RESID 32 (Y): C 174.746 174.746 173.780 0.966 RESID 32 (Y): CA 57.854 57.854 57.289 0.565 RESID 32 (Y): CB 38.684 38.684 36.847 1.837 RESID 32 (Y): H 8.095 8.095 7.864 0.231 RESID 33 (A): N 127.154 127.154 128.322 -1.168 RESID 33 (A): HA 4.515 4.515 4.359 0.156 RESID 33 (A): CA 50.249 50.249 50.488 -0.239 RESID 33 (A): CB 18.790 18.790 19.552 -0.762 RESID 33 (A): H 7.984 7.984 8.078 -0.094 RESID 34 (P): HA 4.321 4.321 4.442 -0.121 RESID 34 (P): C 176.641 176.641 176.294 0.347 RESID 34 (P): CA 63.002 63.002 63.310 -0.308 RESID 34 (P): CB 32.080 32.080 32.282 -0.202 RESID 35 (A): N 123.287 123.287 127.206 -3.919 RESID 35 (A): HA 4.245 4.245 4.351 -0.106 RESID 35 (A): C 177.827 177.827 177.243 0.584 RESID 35 (A): CA 52.564 52.564 52.153 0.411 RESID 35 (A): CB 19.166 19.166 19.514 -0.348 RESID 35 (A): H 8.301 8.301 8.266 0.035 RESID 36 (R): N 119.435 119.435 119.585 -0.150 RESID 36 (R): HA 4.216 4.216 3.996 0.220 RESID 36 (R): C 175.754 175.754 174.965 0.789 RESID 36 (R): CA 56.124 56.124 56.844 -0.720 RESID 36 (R): CB 30.666 30.666 29.301 1.365 RESID 36 (R): H 8.175 8.175 7.965 0.210 RESID 37 (D): N 120.525 120.525 117.981 2.544 RESID 37 (D): HA 4.564 4.564 4.799 -0.235 RESID 37 (D): C 176.142 176.142 175.379 0.763 RESID 37 (D): CA 54.205 54.205 54.008 0.197 RESID 37 (D): CB 41.090 41.090 41.719 -0.629 RESID 37 (D): H 8.183 8.183 8.237 -0.054 RESID 38 (F): N 120.877 120.877 117.659 3.218 RESID 38 (F): HA 4.504 4.504 4.509 -0.005 RESID 38 (F): C 175.788 175.788 173.691 2.097 RESID 38 (F): CA 58.372 58.372 58.752 -0.380 RESID 38 (F): CB 39.298 39.298 41.365 -2.067 RESID 38 (F): H 8.157 8.157 7.805 0.352 RESID 39 (A): N 123.938 123.938 121.970 1.968 RESID 39 (A): HA 4.205 4.205 4.066 0.140 RESID 39 (A): C 177.328 177.328 176.424 0.904 RESID 39 (A): CA 52.875 52.875 53.270 -0.395 RESID 39 (A): CB 19.056 19.056 16.827 2.229 RESID 39 (A): H 8.124 8.124 8.172 -0.048 RESID 40 (A): N 121.465 121.465 116.843 4.622 RESID 40 (A): HA 4.203 4.203 4.074 0.129 RESID 40 (A): C 177.217 177.217 176.983 0.234 RESID 40 (A): CA 52.520 52.520 52.075 0.445 RESID 40 (A): CB 19.056 19.056 18.306 0.750 RESID 40 (A): H 7.882 7.882 8.091 -0.209 RESID 41 (Y): N 119.040 119.040 115.253 3.787 RESID 41 (Y): HA 4.490 4.490 3.860 0.630 RESID 41 (Y): C 174.912 174.912 174.276 0.636 RESID 41 (Y): CA 57.851 57.851 59.138 -1.287 RESID 41 (Y): CB 38.725 38.725 37.725 1.000 RESID 41 (Y): H 7.929 7.929 8.631 -0.702 RESID 42 (R): N 124.965 124.965 120.033 4.932 RESID 42 (R): HA 4.530 4.530 4.116 0.414 RESID 42 (R): CA 53.187 53.187 56.274 -3.087 RESID 42 (R): CB 30.746 30.746 29.955 0.791 RESID 42 (R): H 7.855 7.855 7.542 0.313 N HA C CA CB H RESID 3 (N): 0.130 0.349 0.699 -0.304 0.432 0.020 RESID 4 (S): 4.088 0.305 0.915 -0.186 0.952 -0.212 RESID 5 (R): 1.949 0.127 -0.064 -0.502 0.300 0.423 RESID 6 (R): -0.281 0.273 1.552 0.674 0.697 0.132 RESID 7 (N): -1.166 0.108 1.292 0.591 0.668 -0.420 RESID 8 (R): 0.411 0.155 0.933 -0.961 0.094 0.110 RESID 9 (L): 1.278 -0.103 1.861 1.970 -0.083 0.306 RESID 10 (L): -1.682 0.358 0.174 -0.476 1.242 -0.386 RESID 11 (Q): -5.731 0.351 1.445 0.123 0.545 -0.917 RESID 12 (S): 0.456 0.154 1.262 0.586 0.662 -0.414 RESID 13 (D): -0.009 -0.069 ----- 1.869 -0.539 0.237 RESID 14 (Y): -3.362 0.253 0.223 -0.382 0.075 -0.575 RESID 15 (M): -1.714 0.350 1.321 0.333 0.862 -0.272 RESID 16 (N): -3.024 0.161 -1.644 -2.282 -0.303 -0.602 RESID 17 (M): 1.603 0.314 0.021 -1.962 1.516 -0.707 RESID 18 (T): 2.221 0.055 ----- 0.473 -0.748 0.484 RESID 19 (P): ----- -0.133 -0.621 0.752 -0.375 ----- RESID 20 (R): -0.859 0.337 -0.215 -1.313 0.412 -0.059 RESID 21 (R): 0.807 0.013 ----- 0.124 0.856 -0.191 RESID 22 (P): ----- 0.026 -0.072 0.449 -0.297 ----- RESID 23 (G): -2.371 ----- -0.332 0.236 ----- 0.066 RESID 24 (L): -3.393 -0.269 0.205 0.469 0.242 -0.138 RESID 25 (T): 1.310 -0.053 -0.851 0.140 0.800 0.340 RESID 26 (R): -1.568 0.218 -0.458 -0.372 0.464 0.076 RESID 27 (K): -2.920 0.380 ----- -2.848 0.367 -0.053 RESID 28 (P): ----- -0.039 1.045 0.767 2.134 ----- RESID 29 (Y): 2.409 0.449 -0.543 0.608 2.266 0.284 RESID 30 (Q): 3.078 0.400 ----- -3.623 2.432 -0.770 RESID 31 (P): ----- 0.224 0.501 -1.153 0.411 ----- RESID 32 (Y): 5.153 0.239 0.966 0.565 1.837 0.231 RESID 33 (A): -1.168 0.156 ----- -0.239 -0.762 -0.094 RESID 34 (P): ----- -0.121 0.347 -0.308 -0.202 ----- RESID 35 (A): -3.919 -0.106 0.584 0.411 -0.348 0.035 RESID 36 (R): -0.150 0.220 0.789 -0.720 1.365 0.210 RESID 37 (D): 2.544 -0.235 0.763 0.197 -0.629 -0.054 RESID 38 (F): 3.218 -0.005 2.097 -0.380 -2.067 0.352 RESID 39 (A): 1.968 0.140 0.904 -0.395 2.229 -0.048 RESID 40 (A): 4.622 0.129 0.234 0.445 0.750 -0.209 RESID 41 (Y): 3.787 0.630 0.636 -1.287 1.000 -0.702 RESID 42 (R): 4.932 0.414 ----- -3.087 0.791 0.313 DATA CS_STAT_INFO N RMS: 2.731 ppm Count: 35 Average Difference: -0.361 +/- 2.747 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 42 Average Difference: -0.160 +/- 0.198 ppm DATA CS_STAT_INFO C RMS: 0.946 ppm Count: 34 Average Difference: -0.499 +/- 0.815 ppm DATA CS_STAT_INFO CA RMS: 1.216 ppm Count: 41 Average Difference: 0.300 +/- 1.193 ppm DATA CS_STAT_INFO CB RMS: 1.084 ppm Count: 40 Average Difference: -0.544 +/- 0.950 ppm DATA CS_STAT_INFO HN RMS: 0.377 ppm Count: 35 Average Difference: 0.092 +/- 0.371 ppm