For BMRB entry 26045: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.501 4.501 4.340 0.161 RESID 2 (P): C 178.016 178.016 176.573 1.443 RESID 2 (P): CA 64.811 64.811 63.954 0.857 RESID 2 (P): CB 32.260 32.260 32.348 -0.088 RESID 3 (C): N 117.098 117.098 114.862 2.236 RESID 3 (C): HA 4.510 4.510 4.738 -0.228 RESID 3 (C): C 176.295 176.295 175.058 1.237 RESID 3 (C): CA 57.465 57.465 57.795 -0.330 RESID 3 (C): CB 39.971 39.971 26.950 13.021 RESID 3 (C): H 9.130 9.130 8.073 1.057 RESID 4 (E): N 121.091 121.091 122.040 -0.949 RESID 4 (E): HA 4.074 4.074 4.034 0.040 RESID 4 (E): C 178.196 178.196 178.104 0.092 RESID 4 (E): CA 59.542 59.542 59.824 -0.282 RESID 4 (E): H 8.177 8.177 8.654 -0.477 RESID 5 (D): N 119.768 119.768 119.593 0.175 RESID 5 (D): HA 4.461 4.461 4.368 0.093 RESID 5 (D): C 178.273 178.273 178.299 -0.026 RESID 5 (D): CA 56.425 56.425 57.070 -0.645 RESID 5 (D): CB 40.172 40.172 40.484 -0.312 RESID 5 (D): H 8.064 8.064 8.598 -0.534 RESID 6 (L): N 121.053 121.053 119.958 1.095 RESID 6 (L): HA 4.028 4.028 4.069 -0.041 RESID 6 (L): C 177.811 177.811 178.383 -0.572 RESID 6 (L): CA 57.926 57.926 57.662 0.264 RESID 6 (L): CB 41.879 41.879 41.911 -0.032 RESID 6 (L): H 7.785 7.785 7.747 0.038 RESID 7 (K): N 117.877 117.877 118.572 -0.695 RESID 7 (K): HA 3.795 3.795 3.983 -0.188 RESID 7 (K): C 178.710 178.710 179.057 -0.347 RESID 7 (K): CA 60.304 60.304 59.119 1.185 RESID 7 (K): CB 32.284 32.284 32.093 0.192 RESID 7 (K): H 7.995 7.995 8.177 -0.182 RESID 8 (E): N 117.399 117.399 118.876 -1.477 RESID 8 (E): HA 4.097 4.097 4.150 -0.053 RESID 8 (E): C 178.916 178.916 179.273 -0.357 RESID 8 (E): CA 58.689 58.689 58.615 0.074 RESID 8 (E): H 7.760 7.760 8.173 -0.413 RESID 9 (R): N 120.362 120.362 119.941 0.421 RESID 9 (R): HA 4.058 4.058 4.174 -0.116 RESID 9 (R): C 178.967 178.967 178.924 0.043 RESID 9 (R): CA 59.329 59.329 58.870 0.459 RESID 9 (R): CB 30.356 30.356 30.148 0.208 RESID 9 (R): H 7.996 7.996 7.588 0.408 RESID 10 (L): N 117.258 117.258 119.723 -2.465 RESID 10 (L): HA 4.086 4.086 4.045 0.041 RESID 10 (L): C 177.566 177.566 178.591 -1.025 RESID 10 (L): CA 57.122 57.122 57.908 -0.786 RESID 10 (L): CB 41.386 41.386 41.262 0.124 RESID 10 (L): H 8.341 8.341 7.829 0.512 RESID 11 (K): N 119.034 119.034 117.584 1.450 RESID 11 (K): HA 4.039 4.039 4.022 0.017 RESID 11 (K): C 178.736 178.736 179.023 -0.287 RESID 11 (K): CA 59.135 59.135 59.463 -0.328 RESID 11 (K): H 7.707 7.707 7.423 0.284 RESID 12 (K): N 119.013 119.013 119.588 -0.575 RESID 12 (K): HA 4.188 4.188 4.125 0.064 RESID 12 (K): C 178.960 178.960 179.310 -0.350 RESID 12 (K): CA 57.815 57.815 58.346 -0.531 RESID 12 (K): H 7.709 7.709 7.753 -0.044 RESID 13 (L): N 119.078 119.078 117.683 1.395 RESID 13 (L): HA 4.310 4.310 4.194 0.116 RESID 13 (L): C 177.606 177.606 177.333 0.273 RESID 13 (L): CA 55.418 55.418 55.418 -0.000 RESID 13 (L): CB 42.881 42.881 42.545 0.336 RESID 13 (L): H 7.705 7.705 7.944 -0.239 RESID 14 (G): N 108.342 108.342 107.346 0.996 RESID 14 (G): C 174.367 174.367 174.937 -0.570 RESID 14 (G): CA 45.958 45.958 45.355 0.604 RESID 14 (G): H 8.107 8.107 7.549 0.558 RESID 15 (M): N 119.054 119.054 116.873 2.181 RESID 15 (M): HA 4.512 4.512 4.707 -0.195 RESID 15 (M): C 175.916 175.916 176.078 -0.162 RESID 15 (M): CA 55.467 55.467 55.121 0.346 RESID 15 (M): CB 34.560 34.560 33.708 0.852 RESID 15 (M): H 7.686 7.686 7.537 0.149 RESID 16 (S): N 120.057 120.057 114.896 5.161 RESID 16 (S): HA 4.400 4.400 4.438 -0.038 RESID 16 (S): C 174.742 174.742 175.771 -1.029 RESID 16 (S): CA 57.747 57.747 58.184 -0.437 RESID 16 (S): CB 64.785 64.785 64.025 0.760 RESID 16 (S): H 8.948 8.948 8.697 0.251 RESID 17 (E): N 123.142 123.142 124.881 -1.739 RESID 17 (E): HA 3.991 3.991 4.004 -0.013 RESID 17 (E): C 178.556 178.556 178.956 -0.400 RESID 17 (E): CA 59.710 59.710 60.095 -0.385 RESID 17 (E): CB 29.226 29.226 29.493 -0.267 RESID 17 (E): H 9.035 9.035 9.015 0.020 RESID 18 (E): N 118.705 118.705 120.320 -1.615 RESID 18 (E): HA 4.029 4.029 4.142 -0.113 RESID 18 (E): C 179.173 179.173 178.991 0.182 RESID 18 (E): CA 59.921 59.921 59.093 0.828 RESID 18 (E): CB 28.980 28.980 29.562 -0.582 RESID 18 (E): H 8.790 8.790 8.689 0.101 RESID 19 (C): N 118.720 118.720 118.730 -0.010 RESID 19 (C): HA 4.291 4.291 4.209 0.082 RESID 19 (C): C 176.295 176.295 177.283 -0.988 RESID 19 (C): CA 59.285 59.285 61.224 -1.938 RESID 19 (C): CB 40.375 40.375 26.361 14.014 RESID 19 (C): H 7.875 7.875 8.235 -0.360 RESID 20 (R): N 120.027 120.027 120.054 -0.027 RESID 20 (R): HA 3.854 3.854 3.921 -0.067 RESID 20 (R): C 178.633 178.633 179.226 -0.593 RESID 20 (R): CA 60.628 60.628 59.791 0.837 RESID 20 (R): CB 29.851 29.851 29.768 0.083 RESID 20 (R): H 8.507 8.507 7.939 0.568 RESID 21 (Q): N 117.558 117.558 117.651 -0.093 RESID 21 (Q): HA 4.024 4.024 4.045 -0.021 RESID 21 (Q): C 179.122 179.122 178.760 0.362 RESID 21 (Q): CA 59.044 59.044 58.699 0.345 RESID 21 (Q): CB 28.281 28.281 28.302 -0.021 RESID 21 (Q): H 8.379 8.379 7.996 0.383 RESID 22 (R): N 120.355 120.355 119.295 1.060 RESID 22 (R): HA 4.059 4.059 4.043 0.016 RESID 22 (R): C 178.967 178.967 178.559 0.408 RESID 22 (R): CA 59.416 59.416 59.479 -0.063 RESID 22 (R): H 7.859 7.859 7.748 0.111 RESID 23 (L): N 120.539 120.539 119.352 1.187 RESID 23 (L): HA 4.048 4.048 4.073 -0.025 RESID 23 (L): C 178.890 178.890 178.902 -0.012 RESID 23 (L): CA 58.018 58.018 57.913 0.106 RESID 23 (L): CB 41.428 41.428 41.949 -0.521 RESID 23 (L): H 8.332 8.332 7.767 0.565 RESID 24 (E): N 119.377 119.377 117.872 1.505 RESID 24 (E): HA 3.858 3.858 4.031 -0.173 RESID 24 (E): C 178.762 178.762 178.563 0.199 RESID 24 (E): CA 59.962 59.962 58.793 1.169 RESID 24 (E): H 8.296 8.296 8.452 -0.156 RESID 25 (K): N 118.971 118.971 120.421 -1.450 RESID 25 (K): HA 4.054 4.054 4.072 -0.018 RESID 25 (K): C 178.402 178.402 178.408 -0.006 RESID 25 (K): CA 59.370 59.370 58.777 0.593 RESID 25 (K): CB 32.595 32.595 32.066 0.529 RESID 25 (K): H 7.637 7.637 7.584 0.053 RESID 26 (M): N 117.688 117.688 117.691 -0.003 RESID 26 (M): HA 4.199 4.199 4.262 -0.063 RESID 26 (M): C 178.222 178.222 178.725 -0.503 RESID 26 (M): CA 58.414 58.414 58.783 -0.369 RESID 26 (M): CB 33.182 33.182 32.538 0.644 RESID 26 (M): H 7.953 7.953 7.820 0.133 RESID 27 (C): N 117.669 117.669 117.415 0.254 RESID 27 (C): HA 4.292 4.292 4.177 0.115 RESID 27 (C): C 176.218 176.218 176.230 -0.012 RESID 27 (C): CA 59.277 59.277 60.800 -1.523 RESID 27 (C): CB 40.302 40.302 26.177 14.125 RESID 27 (C): H 8.264 8.264 7.971 0.293 RESID 28 (K): N 120.893 120.893 118.967 1.926 RESID 28 (K): HA 4.184 4.184 4.115 0.069 RESID 28 (K): C 177.862 177.862 178.198 -0.336 RESID 28 (K): CA 58.415 58.415 58.756 -0.341 RESID 28 (K): CB 33.096 33.096 32.657 0.439 RESID 28 (K): H 7.983 7.983 7.654 0.329 RESID 29 (E): N 117.203 117.203 117.692 -0.489 RESID 29 (E): HA 4.364 4.364 4.272 0.092 RESID 29 (E): C 176.937 176.937 177.444 -0.507 RESID 29 (E): CA 56.783 56.783 57.180 -0.397 RESID 29 (E): CB 30.340 30.340 30.164 0.176 RESID 29 (E): H 8.110 8.110 7.732 0.378 RESID 30 (G): N 109.260 109.260 109.587 -0.327 RESID 30 (G): C 174.162 174.162 173.319 0.843 RESID 30 (G): CA 45.496 45.496 44.209 1.287 RESID 30 (G): H 7.990 7.990 7.685 0.305 RESID 31 (T): N 113.648 113.648 112.219 1.429 RESID 31 (T): HA 4.594 4.594 4.459 0.135 RESID 31 (T): C 175.035 175.035 175.913 -0.878 RESID 31 (T): CA 60.974 60.974 61.651 -0.677 RESID 31 (T): CB 70.524 70.524 70.227 0.297 RESID 31 (T): H 8.257 8.257 8.052 0.205 RESID 32 (S): N 118.066 118.066 121.708 -3.642 RESID 32 (S): HA 4.360 4.360 4.084 0.276 RESID 32 (S): C 175.472 175.472 176.535 -1.063 RESID 32 (S): CA 59.857 59.857 61.492 -1.635 RESID 32 (S): CB 63.485 63.485 62.689 0.796 RESID 32 (S): H 8.633 8.633 8.963 -0.330 RESID 33 (E): N 122.577 122.577 121.185 1.392 RESID 33 (E): HA 4.209 4.209 4.067 0.142 RESID 33 (E): C 177.528 177.528 178.809 -1.281 RESID 33 (E): CA 58.406 58.406 59.381 -0.975 RESID 33 (E): CB 29.788 29.788 29.297 0.491 RESID 33 (E): H 8.532 8.532 8.835 -0.303 RESID 34 (D): N 120.121 120.121 119.578 0.543 RESID 34 (D): HA 4.487 4.487 4.506 -0.019 RESID 34 (D): C 177.605 177.605 177.796 -0.191 RESID 34 (D): CA 55.826 55.826 57.349 -1.523 RESID 34 (D): CB 40.979 40.979 40.418 0.561 RESID 34 (D): H 8.122 8.122 7.630 0.492 RESID 35 (A): N 123.997 123.997 123.146 0.851 RESID 35 (A): HA 4.009 4.009 4.048 -0.039 RESID 35 (A): C 178.890 178.890 179.241 -0.351 RESID 35 (A): CA 55.190 55.190 55.088 0.102 RESID 35 (A): CB 18.819 18.819 18.563 0.256 RESID 35 (A): H 8.107 8.107 7.505 0.602 RESID 36 (E): N 117.393 117.393 117.108 0.285 RESID 36 (E): HA 3.917 3.917 3.942 -0.025 RESID 36 (E): C 178.505 178.505 178.845 -0.340 RESID 36 (E): CA 59.356 59.356 58.806 0.550 RESID 36 (E): H 8.353 8.353 8.396 -0.043 RESID 37 (R): N 118.853 118.853 120.111 -1.258 RESID 37 (R): HA 4.030 4.030 4.127 -0.097 RESID 37 (R): C 178.556 178.556 178.897 -0.341 RESID 37 (R): CA 58.705 58.705 58.460 0.245 RESID 37 (R): CB 30.225 30.225 29.710 0.515 RESID 37 (R): H 7.779 7.779 7.644 0.135 RESID 38 (M): N 118.299 118.299 117.626 0.673 RESID 38 (M): HA 4.231 4.231 4.381 -0.150 RESID 38 (M): C 177.811 177.811 178.372 -0.561 RESID 38 (M): CA 57.445 57.445 56.367 1.078 RESID 38 (M): CB 32.313 32.313 31.464 0.849 RESID 38 (M): H 7.960 7.960 7.869 0.091 RESID 39 (A): N 121.698 121.698 123.087 -1.389 RESID 39 (A): HA 4.063 4.063 4.115 -0.052 RESID 39 (A): C 178.813 178.813 179.497 -0.684 RESID 39 (A): CA 54.480 54.480 54.891 -0.411 RESID 39 (A): CB 18.610 18.610 18.459 0.151 RESID 39 (A): H 8.125 8.125 7.855 0.270 RESID 40 (R): N 116.657 116.657 117.858 -1.201 RESID 40 (R): HA 4.174 4.174 4.061 0.113 RESID 40 (R): C 177.220 177.220 178.784 -1.564 RESID 40 (R): CA 57.811 57.811 59.368 -1.557 RESID 40 (R): CB 30.121 30.121 30.164 -0.043 RESID 40 (R): H 7.738 7.738 7.909 -0.171 RESID 41 (N): N 116.193 116.193 116.639 -0.446 RESID 41 (N): HA 4.734 4.734 4.617 0.117 RESID 41 (N): C 175.369 175.369 176.436 -1.067 RESID 41 (N): CA 53.837 53.837 55.719 -1.883 RESID 41 (N): CB 39.136 39.136 38.740 0.396 RESID 41 (N): H 7.896 7.896 7.819 0.077 RESID 42 (C): N 118.352 118.352 118.961 -0.609 RESID 42 (C): HA 4.563 4.563 4.338 0.225 RESID 42 (C): C 174.213 174.213 176.138 -1.925 RESID 42 (C): CA 57.045 57.045 61.571 -4.526 RESID 42 (C): CB 41.719 41.719 27.865 13.854 RESID 42 (C): H 7.997 7.997 8.014 -0.017 RESID 43 (E): N 122.347 122.347 118.004 4.343 RESID 43 (E): HA 4.397 4.397 4.647 -0.250 RESID 43 (E): C 175.369 175.369 175.990 -0.621 RESID 43 (E): CA 56.708 56.708 56.499 0.209 RESID 43 (E): H 8.307 8.307 8.407 -0.100 N HA C CA CB H RESID 3 (C): 2.236 -0.228 1.237 -0.330 13.021 1.057 RESID 4 (E): -0.949 0.040 0.092 -0.282 ----- -0.477 RESID 5 (D): 0.175 0.093 -0.026 -0.645 -0.312 -0.534 RESID 6 (L): 1.095 -0.041 -0.572 0.264 -0.032 0.038 RESID 7 (K): -0.695 -0.188 -0.347 1.185 0.192 -0.182 RESID 8 (E): -1.477 -0.053 -0.357 0.074 ----- -0.413 RESID 9 (R): 0.421 -0.116 0.043 0.459 0.208 0.408 RESID 10 (L): -2.465 0.041 -1.025 -0.786 0.124 0.512 RESID 11 (K): 1.450 0.017 -0.287 -0.328 ----- 0.284 RESID 12 (K): -0.575 0.064 -0.350 -0.531 ----- -0.044 RESID 13 (L): 1.395 0.116 0.273 -0.000 0.336 -0.239 RESID 14 (G): 0.996 ----- -0.570 0.604 ----- 0.558 RESID 15 (M): 2.181 -0.195 -0.162 0.346 0.852 0.149 RESID 16 (S): 5.161 -0.038 -1.029 -0.437 0.760 0.251 RESID 17 (E): -1.739 -0.013 -0.400 -0.385 -0.267 0.020 RESID 18 (E): -1.615 -0.113 0.182 0.828 -0.582 0.101 RESID 19 (C): -0.010 0.082 -0.988 -1.938 14.014 -0.360 RESID 20 (R): -0.027 -0.067 -0.593 0.837 0.083 0.568 RESID 21 (Q): -0.093 -0.021 0.362 0.345 -0.021 0.383 RESID 22 (R): 1.060 0.016 0.408 -0.063 ----- 0.111 RESID 23 (L): 1.187 -0.025 -0.012 0.106 -0.521 0.565 RESID 24 (E): 1.505 -0.173 0.199 1.169 ----- -0.156 RESID 25 (K): -1.450 -0.018 -0.006 0.593 0.529 0.053 RESID 26 (M): -0.003 -0.063 -0.503 -0.369 0.644 0.133 RESID 27 (C): 0.254 0.115 -0.012 -1.523 14.125 0.293 RESID 28 (K): 1.926 0.069 -0.336 -0.341 0.439 0.329 RESID 29 (E): -0.489 0.092 -0.507 -0.397 0.176 0.378 RESID 30 (G): -0.327 ----- 0.843 1.287 ----- 0.305 RESID 31 (T): 1.429 0.135 -0.878 -0.677 0.297 0.205 RESID 32 (S): -3.642 0.276 -1.063 -1.635 0.796 -0.330 RESID 33 (E): 1.392 0.142 -1.281 -0.975 0.491 -0.303 RESID 34 (D): 0.543 -0.019 -0.191 -1.523 0.561 0.492 RESID 35 (A): 0.851 -0.039 -0.351 0.102 0.256 0.602 RESID 36 (E): 0.285 -0.025 -0.340 0.550 ----- -0.043 RESID 37 (R): -1.258 -0.097 -0.341 0.245 0.515 0.135 RESID 38 (M): 0.673 -0.150 -0.561 1.078 0.849 0.091 RESID 39 (A): -1.389 -0.052 -0.684 -0.411 0.151 0.270 RESID 40 (R): -1.201 0.113 -1.564 -1.557 -0.043 -0.171 RESID 41 (N): -0.446 0.117 -1.067 -1.883 0.396 0.077 RESID 42 (C): -0.609 0.225 -1.925 -4.526 13.854 -0.017 RESID 43 (E): 4.343 -0.250 -0.621 0.209 ----- -0.100 DATA CS_STAT_INFO N RMS: 1.658 ppm Count: 41 Average Difference: -0.246 +/- 1.660 ppm DATA CS_STAT_INFO HA RMS: 0.132 ppm Count: 44 Average Difference: -0.012 +/- 0.133 ppm DATA CS_STAT_INFO C RMS: 0.732 ppm Count: 42 Average Difference: 0.330 +/- 0.662 ppm DATA CS_STAT_INFO CA RMS: 1.100 ppm Count: 42 Average Difference: 0.248 +/- 1.085 ppm DATA CS_STAT_INFO CB RMS: 4.883 ppm Count: 32 Average Difference: -1.931 +/- 4.557 ppm DATA CS_STAT_INFO HN RMS: 0.356 ppm Count: 41 Average Difference: -0.122 +/- 0.339 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.501 4.501 4.480 0.021 RESID 2 (P): C 178.016 178.016 176.455 1.561 RESID 2 (P): CA 64.811 64.811 63.425 1.386 RESID 2 (P): CB 32.260 32.260 30.049 2.211 RESID 3 (C): N 117.098 117.098 118.580 -1.482 RESID 3 (C): HA 4.510 4.510 4.090 0.420 RESID 3 (C): C 176.295 176.295 176.258 0.037 RESID 3 (C): CA 57.465 57.465 59.696 -2.231 RESID 3 (C): CB 39.971 39.971 25.012 14.959 RESID 3 (C): H 9.130 9.130 8.592 0.538 RESID 4 (E): N 121.091 121.091 120.372 0.719 RESID 4 (E): HA 4.074 4.074 4.121 -0.047 RESID 4 (E): C 178.196 178.196 178.225 -0.029 RESID 4 (E): CA 59.542 59.542 59.012 0.530 RESID 4 (E): H 8.177 8.177 7.717 0.460 RESID 5 (D): N 119.768 119.768 120.521 -0.753 RESID 5 (D): HA 4.461 4.461 4.359 0.102 RESID 5 (D): C 178.273 178.273 178.720 -0.447 RESID 5 (D): CA 56.425 56.425 57.532 -1.107 RESID 5 (D): CB 40.172 40.172 40.323 -0.151 RESID 5 (D): H 8.064 8.064 7.808 0.256 RESID 6 (L): N 121.053 121.053 119.418 1.635 RESID 6 (L): HA 4.028 4.028 4.100 -0.072 RESID 6 (L): C 177.811 177.811 178.065 -0.254 RESID 6 (L): CA 57.926 57.926 57.501 0.425 RESID 6 (L): CB 41.879 41.879 42.048 -0.169 RESID 6 (L): H 7.785 7.785 8.031 -0.246 RESID 7 (K): N 117.877 117.877 119.706 -1.829 RESID 7 (K): HA 3.795 3.795 3.969 -0.174 RESID 7 (K): C 178.710 178.710 178.766 -0.056 RESID 7 (K): CA 60.304 60.304 59.520 0.784 RESID 7 (K): CB 32.284 32.284 32.158 0.126 RESID 7 (K): H 7.995 7.995 7.551 0.444 RESID 8 (E): N 117.399 117.399 117.968 -0.569 RESID 8 (E): HA 4.097 4.097 4.135 -0.038 RESID 8 (E): C 178.916 178.916 179.379 -0.463 RESID 8 (E): CA 58.689 58.689 58.454 0.235 RESID 8 (E): H 7.760 7.760 8.025 -0.265 RESID 9 (R): N 120.362 120.362 120.141 0.221 RESID 9 (R): HA 4.058 4.058 4.125 -0.067 RESID 9 (R): C 178.967 178.967 178.690 0.277 RESID 9 (R): CA 59.329 59.329 58.994 0.335 RESID 9 (R): CB 30.356 30.356 30.232 0.124 RESID 9 (R): H 7.996 7.996 7.400 0.596 RESID 10 (L): N 117.258 117.258 119.230 -1.972 RESID 10 (L): HA 4.086 4.086 3.984 0.102 RESID 10 (L): C 177.566 177.566 178.899 -1.333 RESID 10 (L): CA 57.122 57.122 57.908 -0.786 RESID 10 (L): CB 41.386 41.386 41.524 -0.138 RESID 10 (L): H 8.341 8.341 8.009 0.332 RESID 11 (K): N 119.034 119.034 116.414 2.620 RESID 11 (K): HA 4.039 4.039 4.004 0.035 RESID 11 (K): C 178.736 178.736 178.365 0.371 RESID 11 (K): CA 59.135 59.135 59.079 0.056 RESID 11 (K): H 7.707 7.707 7.879 -0.172 RESID 12 (K): N 119.013 119.013 119.473 -0.460 RESID 12 (K): HA 4.188 4.188 4.164 0.024 RESID 12 (K): C 178.960 178.960 178.905 0.055 RESID 12 (K): CA 57.815 57.815 58.095 -0.280 RESID 12 (K): H 7.709 7.709 7.421 0.288 RESID 13 (L): N 119.078 119.078 117.783 1.295 RESID 13 (L): HA 4.310 4.310 4.163 0.147 RESID 13 (L): C 177.606 177.606 177.666 -0.060 RESID 13 (L): CA 55.418 55.418 55.673 -0.255 RESID 13 (L): CB 42.881 42.881 42.558 0.323 RESID 13 (L): H 7.705 7.705 8.101 -0.396 RESID 14 (G): N 108.342 108.342 107.359 0.983 RESID 14 (G): C 174.367 174.367 174.910 -0.543 RESID 14 (G): CA 45.958 45.958 45.650 0.308 RESID 14 (G): H 8.107 8.107 7.651 0.456 RESID 15 (M): N 119.054 119.054 116.247 2.807 RESID 15 (M): HA 4.512 4.512 4.749 -0.237 RESID 15 (M): C 175.916 175.916 176.047 -0.131 RESID 15 (M): CA 55.467 55.467 55.162 0.305 RESID 15 (M): CB 34.560 34.560 33.952 0.609 RESID 15 (M): H 7.686 7.686 7.496 0.190 RESID 16 (S): N 120.057 120.057 116.912 3.145 RESID 16 (S): HA 4.400 4.400 4.382 0.018 RESID 16 (S): C 174.742 174.742 175.850 -1.108 RESID 16 (S): CA 57.747 57.747 58.520 -0.773 RESID 16 (S): CB 64.785 64.785 63.788 0.997 RESID 16 (S): H 8.948 8.948 8.413 0.535 RESID 17 (E): N 123.142 123.142 126.077 -2.935 RESID 17 (E): HA 3.991 3.991 3.986 0.005 RESID 17 (E): C 178.556 178.556 178.540 0.016 RESID 17 (E): CA 59.710 59.710 60.025 -0.315 RESID 17 (E): CB 29.226 29.226 29.837 -0.611 RESID 17 (E): H 9.035 9.035 9.049 -0.014 RESID 18 (E): N 118.705 118.705 119.273 -0.568 RESID 18 (E): HA 4.029 4.029 4.160 -0.131 RESID 18 (E): C 179.173 179.173 178.588 0.585 RESID 18 (E): CA 59.921 59.921 59.066 0.855 RESID 18 (E): CB 28.980 28.980 29.374 -0.394 RESID 18 (E): H 8.790 8.790 8.810 -0.020 RESID 19 (C): N 118.720 118.720 119.088 -0.368 RESID 19 (C): HA 4.291 4.291 4.186 0.105 RESID 19 (C): C 176.295 176.295 177.290 -0.995 RESID 19 (C): CA 59.285 59.285 61.520 -2.236 RESID 19 (C): CB 40.375 40.375 26.329 14.046 RESID 19 (C): H 7.875 7.875 7.406 0.469 RESID 20 (R): N 120.027 120.027 119.748 0.279 RESID 20 (R): HA 3.854 3.854 3.872 -0.018 RESID 20 (R): C 178.633 178.633 179.061 -0.428 RESID 20 (R): CA 60.628 60.628 60.064 0.564 RESID 20 (R): CB 29.851 29.851 29.695 0.155 RESID 20 (R): H 8.507 8.507 7.756 0.751 RESID 21 (Q): N 117.558 117.558 117.314 0.244 RESID 21 (Q): HA 4.024 4.024 4.028 -0.004 RESID 21 (Q): C 179.122 179.122 179.003 0.119 RESID 21 (Q): CA 59.044 59.044 58.699 0.345 RESID 21 (Q): CB 28.281 28.281 28.414 -0.133 RESID 21 (Q): H 8.379 8.379 7.680 0.699 RESID 22 (R): N 120.355 120.355 119.852 0.503 RESID 22 (R): HA 4.059 4.059 4.110 -0.051 RESID 22 (R): C 178.967 178.967 178.915 0.052 RESID 22 (R): CA 59.416 59.416 59.279 0.138 RESID 22 (R): H 7.859 7.859 7.747 0.112 RESID 23 (L): N 120.539 120.539 120.658 -0.119 RESID 23 (L): HA 4.048 4.048 4.032 0.016 RESID 23 (L): C 178.890 178.890 178.843 0.047 RESID 23 (L): CA 58.018 58.018 57.849 0.169 RESID 23 (L): CB 41.428 41.428 41.787 -0.359 RESID 23 (L): H 8.332 8.332 8.025 0.307 RESID 24 (E): N 119.377 119.377 119.095 0.282 RESID 24 (E): HA 3.858 3.858 3.897 -0.039 RESID 24 (E): C 178.762 178.762 178.851 -0.089 RESID 24 (E): CA 59.962 59.962 59.742 0.220 RESID 24 (E): H 8.296 8.296 8.659 -0.363 RESID 25 (K): N 118.971 118.971 119.747 -0.776 RESID 25 (K): HA 4.054 4.054 4.099 -0.045 RESID 25 (K): C 178.402 178.402 178.683 -0.281 RESID 25 (K): CA 59.370 59.370 58.875 0.495 RESID 25 (K): CB 32.595 32.595 31.912 0.683 RESID 25 (K): H 7.637 7.637 7.445 0.192 RESID 26 (M): N 117.688 117.688 118.123 -0.435 RESID 26 (M): HA 4.199 4.199 4.280 -0.081 RESID 26 (M): C 178.222 178.222 178.424 -0.202 RESID 26 (M): CA 58.414 58.414 57.813 0.601 RESID 26 (M): CB 33.182 33.182 31.820 1.362 RESID 26 (M): H 7.953 7.953 7.803 0.150 RESID 27 (C): N 117.669 117.669 118.680 -1.011 RESID 27 (C): HA 4.292 4.292 4.084 0.208 RESID 27 (C): C 176.218 176.218 176.835 -0.617 RESID 27 (C): CA 59.277 59.277 61.946 -2.669 RESID 27 (C): CB 40.302 40.302 26.570 13.732 RESID 27 (C): H 8.264 8.264 8.128 0.136 RESID 28 (K): N 120.893 120.893 119.097 1.796 RESID 28 (K): HA 4.184 4.184 4.163 0.021 RESID 28 (K): C 177.862 177.862 178.625 -0.763 RESID 28 (K): CA 58.415 58.415 58.621 -0.206 RESID 28 (K): CB 33.096 33.096 32.859 0.237 RESID 28 (K): H 7.983 7.983 7.724 0.259 RESID 29 (E): N 117.203 117.203 118.006 -0.803 RESID 29 (E): HA 4.364 4.364 4.339 0.025 RESID 29 (E): C 176.937 176.937 176.194 0.743 RESID 29 (E): CA 56.783 56.783 56.554 0.229 RESID 29 (E): CB 30.340 30.340 30.055 0.285 RESID 29 (E): H 8.110 8.110 8.023 0.087 RESID 30 (G): N 109.260 109.260 109.535 -0.275 RESID 30 (G): C 174.162 174.162 173.388 0.774 RESID 30 (G): CA 45.496 45.496 45.497 -0.001 RESID 30 (G): H 7.990 7.990 7.654 0.336 RESID 31 (T): N 113.648 113.648 112.960 0.688 RESID 31 (T): HA 4.594 4.594 4.636 -0.042 RESID 31 (T): C 175.035 175.035 174.212 0.823 RESID 31 (T): CA 60.974 60.974 60.952 0.022 RESID 31 (T): CB 70.524 70.524 71.638 -1.114 RESID 31 (T): H 8.257 8.257 7.913 0.344 RESID 32 (S): N 118.066 118.066 118.793 -0.727 RESID 32 (S): HA 4.360 4.360 4.168 0.192 RESID 32 (S): C 175.472 175.472 175.931 -0.459 RESID 32 (S): CA 59.857 59.857 60.908 -1.051 RESID 32 (S): CB 63.485 63.485 63.339 0.146 RESID 32 (S): H 8.633 8.633 8.864 -0.230 RESID 33 (E): N 122.577 122.577 120.930 1.647 RESID 33 (E): HA 4.209 4.209 4.131 0.078 RESID 33 (E): C 177.528 177.528 177.804 -0.276 RESID 33 (E): CA 58.406 58.406 59.319 -0.914 RESID 33 (E): CB 29.788 29.788 29.324 0.464 RESID 33 (E): H 8.532 8.532 8.542 -0.010 RESID 34 (D): N 120.121 120.121 119.918 0.203 RESID 34 (D): HA 4.487 4.487 4.525 -0.038 RESID 34 (D): C 177.605 177.605 177.947 -0.342 RESID 34 (D): CA 55.826 55.826 56.881 -1.055 RESID 34 (D): CB 40.979 40.979 40.978 0.001 RESID 34 (D): H 8.122 8.122 7.679 0.443 RESID 35 (A): N 123.997 123.997 122.504 1.493 RESID 35 (A): HA 4.009 4.009 4.144 -0.135 RESID 35 (A): C 178.890 178.890 179.296 -0.406 RESID 35 (A): CA 55.190 55.190 55.208 -0.018 RESID 35 (A): CB 18.819 18.819 18.532 0.287 RESID 35 (A): H 8.107 8.107 7.738 0.369 RESID 36 (E): N 117.393 117.393 117.834 -0.441 RESID 36 (E): HA 3.917 3.917 3.993 -0.076 RESID 36 (E): C 178.505 178.505 178.378 0.127 RESID 36 (E): CA 59.356 59.356 58.674 0.682 RESID 36 (E): H 8.353 8.353 8.253 0.100 RESID 37 (R): N 118.853 118.853 121.067 -2.214 RESID 37 (R): HA 4.030 4.030 4.063 -0.033 RESID 37 (R): C 178.556 178.556 178.216 0.340 RESID 37 (R): CA 58.705 58.705 59.146 -0.441 RESID 37 (R): CB 30.225 30.225 30.197 0.028 RESID 37 (R): H 7.779 7.779 7.645 0.134 RESID 38 (M): N 118.299 118.299 114.906 3.393 RESID 38 (M): HA 4.231 4.231 4.395 -0.164 RESID 38 (M): C 177.811 177.811 177.072 0.739 RESID 38 (M): CA 57.445 57.445 55.974 1.471 RESID 38 (M): CB 32.313 32.313 32.252 0.061 RESID 38 (M): H 7.960 7.960 7.885 0.075 RESID 39 (A): N 121.698 121.698 120.826 0.872 RESID 39 (A): HA 4.063 4.063 4.133 -0.070 RESID 39 (A): C 178.813 178.813 180.297 -1.484 RESID 39 (A): CA 54.480 54.480 54.262 0.218 RESID 39 (A): CB 18.610 18.610 19.095 -0.485 RESID 39 (A): H 8.125 8.125 7.664 0.461 RESID 40 (R): N 116.657 116.657 116.160 0.497 RESID 40 (R): HA 4.174 4.174 4.360 -0.186 RESID 40 (R): C 177.220 177.220 176.345 0.875 RESID 40 (R): CA 57.811 57.811 57.547 0.264 RESID 40 (R): CB 30.121 30.121 30.245 -0.124 RESID 40 (R): H 7.738 7.738 7.961 -0.223 RESID 41 (N): N 116.193 116.193 115.050 1.143 RESID 41 (N): HA 4.734 4.734 4.881 -0.147 RESID 41 (N): C 175.369 175.369 174.683 0.686 RESID 41 (N): CA 53.837 53.837 53.179 0.658 RESID 41 (N): CB 39.136 39.136 39.962 -0.826 RESID 41 (N): H 7.896 7.896 7.950 -0.054 RESID 42 (C): N 118.352 118.352 119.366 -1.014 RESID 42 (C): HA 4.563 4.563 4.316 0.247 RESID 42 (C): C 174.213 174.213 175.241 -1.028 RESID 42 (C): CA 57.045 57.045 61.304 -4.259 RESID 42 (C): CB 41.719 41.719 27.663 14.056 RESID 42 (C): H 7.997 7.997 7.717 0.280 RESID 43 (E): N 122.347 122.347 117.719 4.628 RESID 43 (E): HA 4.397 4.397 4.331 0.066 RESID 43 (E): C 175.369 175.369 175.750 -0.381 RESID 43 (E): CA 56.708 56.708 56.575 0.133 RESID 43 (E): H 8.307 8.307 8.773 -0.466 N HA C CA CB H RESID 3 (C): -1.482 0.420 0.037 -2.231 14.959 0.538 RESID 4 (E): 0.719 -0.047 -0.029 0.530 ----- 0.460 RESID 5 (D): -0.753 0.102 -0.447 -1.107 -0.151 0.256 RESID 6 (L): 1.635 -0.072 -0.254 0.425 -0.169 -0.246 RESID 7 (K): -1.829 -0.174 -0.056 0.784 0.126 0.444 RESID 8 (E): -0.569 -0.038 -0.463 0.235 ----- -0.265 RESID 9 (R): 0.221 -0.067 0.277 0.335 0.124 0.596 RESID 10 (L): -1.972 0.102 -1.333 -0.786 -0.138 0.332 RESID 11 (K): 2.620 0.035 0.371 0.056 ----- -0.172 RESID 12 (K): -0.460 0.024 0.055 -0.280 ----- 0.288 RESID 13 (L): 1.295 0.147 -0.060 -0.255 0.323 -0.396 RESID 14 (G): 0.983 ----- -0.543 0.308 ----- 0.456 RESID 15 (M): 2.807 -0.237 -0.131 0.305 0.609 0.190 RESID 16 (S): 3.145 0.018 -1.108 -0.773 0.997 0.535 RESID 17 (E): -2.935 0.005 0.016 -0.315 -0.611 -0.014 RESID 18 (E): -0.568 -0.131 0.585 0.855 -0.394 -0.020 RESID 19 (C): -0.368 0.105 -0.995 -2.236 14.046 0.469 RESID 20 (R): 0.279 -0.018 -0.428 0.564 0.155 0.751 RESID 21 (Q): 0.244 -0.004 0.119 0.345 -0.133 0.699 RESID 22 (R): 0.503 -0.051 0.052 0.138 ----- 0.112 RESID 23 (L): -0.119 0.016 0.047 0.169 -0.359 0.307 RESID 24 (E): 0.282 -0.039 -0.089 0.220 ----- -0.363 RESID 25 (K): -0.776 -0.045 -0.281 0.495 0.683 0.192 RESID 26 (M): -0.435 -0.081 -0.202 0.601 1.362 0.150 RESID 27 (C): -1.011 0.208 -0.617 -2.669 13.732 0.136 RESID 28 (K): 1.796 0.021 -0.763 -0.206 0.237 0.259 RESID 29 (E): -0.803 0.025 0.743 0.229 0.285 0.087 RESID 30 (G): -0.275 ----- 0.774 -0.001 ----- 0.336 RESID 31 (T): 0.688 -0.042 0.823 0.022 -1.114 0.344 RESID 32 (S): -0.727 0.192 -0.459 -1.051 0.146 -0.230 RESID 33 (E): 1.647 0.078 -0.276 -0.914 0.464 -0.010 RESID 34 (D): 0.203 -0.038 -0.342 -1.055 0.001 0.443 RESID 35 (A): 1.493 -0.135 -0.406 -0.018 0.287 0.369 RESID 36 (E): -0.441 -0.076 0.127 0.682 ----- 0.100 RESID 37 (R): -2.214 -0.033 0.340 -0.441 0.028 0.134 RESID 38 (M): 3.393 -0.164 0.739 1.471 0.061 0.075 RESID 39 (A): 0.872 -0.070 -1.484 0.218 -0.485 0.461 RESID 40 (R): 0.497 -0.186 0.875 0.264 -0.124 -0.223 RESID 41 (N): 1.143 -0.147 0.686 0.658 -0.826 -0.054 RESID 42 (C): -1.014 0.247 -1.028 -4.259 14.056 0.280 RESID 43 (E): 4.628 0.066 -0.381 0.133 ----- -0.466 DATA CS_STAT_INFO N RMS: 1.591 ppm Count: 41 Average Difference: -0.301 +/- 1.581 ppm DATA CS_STAT_INFO HA RMS: 0.154 ppm Count: 44 Average Difference: -0.000 +/- 0.156 ppm DATA CS_STAT_INFO C RMS: 0.632 ppm Count: 42 Average Difference: 0.094 +/- 0.633 ppm DATA CS_STAT_INFO CA RMS: 1.088 ppm Count: 42 Average Difference: 0.171 +/- 1.087 ppm DATA CS_STAT_INFO CB RMS: 5.060 ppm Count: 32 Average Difference: -1.887 +/- 4.770 ppm DATA CS_STAT_INFO HN RMS: 0.350 ppm Count: 41 Average Difference: -0.179 +/- 0.305 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.501 4.501 4.422 0.079 RESID 2 (P): C 178.016 178.016 176.002 2.014 RESID 2 (P): CA 64.811 64.811 63.401 1.410 RESID 2 (P): CB 32.260 32.260 32.546 -0.286 RESID 3 (C): N 117.098 117.098 115.068 2.030 RESID 3 (C): HA 4.510 4.510 4.776 -0.266 RESID 3 (C): C 176.295 176.295 175.291 1.004 RESID 3 (C): CA 57.465 57.465 57.959 -0.494 RESID 3 (C): CB 39.971 39.971 27.142 12.829 RESID 3 (C): H 9.130 9.130 8.112 1.018 RESID 4 (E): N 121.091 121.091 121.624 -0.533 RESID 4 (E): HA 4.074 4.074 4.097 -0.023 RESID 4 (E): C 178.196 178.196 178.053 0.143 RESID 4 (E): CA 59.542 59.542 59.150 0.392 RESID 4 (E): H 8.177 8.177 8.912 -0.735 RESID 5 (D): N 119.768 119.768 119.482 0.286 RESID 5 (D): HA 4.461 4.461 4.421 0.040 RESID 5 (D): C 178.273 178.273 178.089 0.184 RESID 5 (D): CA 56.425 56.425 57.012 -0.587 RESID 5 (D): CB 40.172 40.172 40.381 -0.209 RESID 5 (D): H 8.064 8.064 8.529 -0.465 RESID 6 (L): N 121.053 121.053 119.921 1.132 RESID 6 (L): HA 4.028 4.028 4.073 -0.045 RESID 6 (L): C 177.811 177.811 178.236 -0.425 RESID 6 (L): CA 57.926 57.926 57.937 -0.011 RESID 6 (L): CB 41.879 41.879 41.969 -0.090 RESID 6 (L): H 7.785 7.785 7.727 0.058 RESID 7 (K): N 117.877 117.877 119.297 -1.420 RESID 7 (K): HA 3.795 3.795 3.984 -0.189 RESID 7 (K): C 178.710 178.710 178.544 0.166 RESID 7 (K): CA 60.304 60.304 58.765 1.539 RESID 7 (K): CB 32.284 32.284 32.100 0.184 RESID 7 (K): H 7.995 7.995 8.092 -0.097 RESID 8 (E): N 117.399 117.399 118.247 -0.848 RESID 8 (E): HA 4.097 4.097 4.087 0.010 RESID 8 (E): C 178.916 178.916 179.027 -0.111 RESID 8 (E): CA 58.689 58.689 59.299 -0.610 RESID 8 (E): H 7.760 7.760 8.256 -0.496 RESID 9 (R): N 120.362 120.362 120.171 0.191 RESID 9 (R): HA 4.058 4.058 4.068 -0.010 RESID 9 (R): C 178.967 178.967 178.788 0.179 RESID 9 (R): CA 59.329 59.329 59.076 0.253 RESID 9 (R): CB 30.356 30.356 29.813 0.543 RESID 9 (R): H 7.996 7.996 7.410 0.586 RESID 10 (L): N 117.258 117.258 119.011 -1.753 RESID 10 (L): HA 4.086 4.086 4.032 0.054 RESID 10 (L): C 177.566 177.566 178.970 -1.404 RESID 10 (L): CA 57.122 57.122 57.868 -0.746 RESID 10 (L): CB 41.386 41.386 41.329 0.057 RESID 10 (L): H 8.341 8.341 7.707 0.634 RESID 11 (K): N 119.034 119.034 117.653 1.381 RESID 11 (K): HA 4.039 4.039 4.056 -0.017 RESID 11 (K): C 178.736 178.736 179.024 -0.288 RESID 11 (K): CA 59.135 59.135 59.313 -0.178 RESID 11 (K): H 7.707 7.707 7.705 0.002 RESID 12 (K): N 119.013 119.013 120.100 -1.087 RESID 12 (K): HA 4.188 4.188 4.105 0.083 RESID 12 (K): C 178.960 178.960 179.323 -0.363 RESID 12 (K): CA 57.815 57.815 58.720 -0.905 RESID 12 (K): H 7.709 7.709 7.725 -0.016 RESID 13 (L): N 119.078 119.078 116.694 2.384 RESID 13 (L): HA 4.310 4.310 4.230 0.080 RESID 13 (L): C 177.606 177.606 177.240 0.366 RESID 13 (L): CA 55.418 55.418 55.214 0.204 RESID 13 (L): CB 42.881 42.881 42.676 0.205 RESID 13 (L): H 7.705 7.705 8.030 -0.325 RESID 14 (G): N 108.342 108.342 107.763 0.579 RESID 14 (G): C 174.367 174.367 174.673 -0.306 RESID 14 (G): CA 45.958 45.958 45.305 0.653 RESID 14 (G): H 8.107 8.107 7.519 0.588 RESID 15 (M): N 119.054 119.054 117.255 1.799 RESID 15 (M): HA 4.512 4.512 4.647 -0.135 RESID 15 (M): C 175.916 175.916 175.623 0.293 RESID 15 (M): CA 55.467 55.467 54.901 0.566 RESID 15 (M): CB 34.560 34.560 34.312 0.248 RESID 15 (M): H 7.686 7.686 7.657 0.029 RESID 16 (S): N 120.057 120.057 116.931 3.126 RESID 16 (S): HA 4.400 4.400 4.455 -0.055 RESID 16 (S): C 174.742 174.742 175.712 -0.970 RESID 16 (S): CA 57.747 57.747 58.362 -0.615 RESID 16 (S): CB 64.785 64.785 64.293 0.492 RESID 16 (S): H 8.948 8.948 8.598 0.350 RESID 17 (E): N 123.142 123.142 125.091 -1.949 RESID 17 (E): HA 3.991 3.991 3.909 0.082 RESID 17 (E): C 178.556 178.556 178.599 -0.043 RESID 17 (E): CA 59.710 59.710 60.395 -0.685 RESID 17 (E): CB 29.226 29.226 29.804 -0.578 RESID 17 (E): H 9.035 9.035 9.074 -0.039 RESID 18 (E): N 118.705 118.705 119.942 -1.237 RESID 18 (E): HA 4.029 4.029 4.092 -0.063 RESID 18 (E): C 179.173 179.173 178.448 0.725 RESID 18 (E): CA 59.921 59.921 59.300 0.621 RESID 18 (E): CB 28.980 28.980 29.061 -0.081 RESID 18 (E): H 8.790 8.790 8.559 0.231 RESID 19 (C): N 118.720 118.720 118.396 0.324 RESID 19 (C): HA 4.291 4.291 4.130 0.161 RESID 19 (C): C 176.295 176.295 177.464 -1.169 RESID 19 (C): CA 59.285 59.285 62.005 -2.720 RESID 19 (C): CB 40.375 40.375 25.968 14.406 RESID 19 (C): H 7.875 7.875 8.358 -0.483 RESID 20 (R): N 120.027 120.027 119.794 0.233 RESID 20 (R): HA 3.854 3.854 3.913 -0.059 RESID 20 (R): C 178.633 178.633 179.171 -0.538 RESID 20 (R): CA 60.628 60.628 59.883 0.745 RESID 20 (R): CB 29.851 29.851 29.797 0.054 RESID 20 (R): H 8.507 8.507 7.856 0.651 RESID 21 (Q): N 117.558 117.558 117.399 0.159 RESID 21 (Q): HA 4.024 4.024 4.045 -0.021 RESID 21 (Q): C 179.122 179.122 179.037 0.085 RESID 21 (Q): CA 59.044 59.044 58.668 0.376 RESID 21 (Q): CB 28.281 28.281 28.441 -0.160 RESID 21 (Q): H 8.379 8.379 7.813 0.566 RESID 22 (R): N 120.355 120.355 119.548 0.807 RESID 22 (R): HA 4.059 4.059 4.088 -0.029 RESID 22 (R): C 178.967 178.967 178.659 0.308 RESID 22 (R): CA 59.416 59.416 59.632 -0.216 RESID 22 (R): H 7.859 7.859 7.873 -0.014 RESID 23 (L): N 120.539 120.539 119.818 0.721 RESID 23 (L): HA 4.048 4.048 4.014 0.034 RESID 23 (L): C 178.890 178.890 178.916 -0.026 RESID 23 (L): CA 58.018 58.018 57.693 0.325 RESID 23 (L): CB 41.428 41.428 41.585 -0.157 RESID 23 (L): H 8.332 8.332 7.372 0.960 RESID 24 (E): N 119.377 119.377 118.935 0.442 RESID 24 (E): HA 3.858 3.858 3.929 -0.072 RESID 24 (E): C 178.762 178.762 178.875 -0.113 RESID 24 (E): CA 59.962 59.962 59.477 0.485 RESID 24 (E): H 8.296 8.296 8.565 -0.269 RESID 25 (K): N 118.971 118.971 119.851 -0.880 RESID 25 (K): HA 4.054 4.054 4.073 -0.019 RESID 25 (K): C 178.402 178.402 179.044 -0.642 RESID 25 (K): CA 59.370 59.370 59.225 0.145 RESID 25 (K): CB 32.595 32.595 32.295 0.300 RESID 25 (K): H 7.637 7.637 7.378 0.259 RESID 26 (M): N 117.688 117.688 118.265 -0.577 RESID 26 (M): HA 4.199 4.199 4.226 -0.027 RESID 26 (M): C 178.222 178.222 177.907 0.315 RESID 26 (M): CA 58.414 58.414 58.721 -0.307 RESID 26 (M): CB 33.182 33.182 32.641 0.541 RESID 26 (M): H 7.953 7.953 7.821 0.132 RESID 27 (C): N 117.669 117.669 118.494 -0.825 RESID 27 (C): HA 4.292 4.292 4.253 0.039 RESID 27 (C): C 176.218 176.218 176.945 -0.727 RESID 27 (C): CA 59.277 59.277 61.778 -2.501 RESID 27 (C): CB 40.302 40.302 26.590 13.712 RESID 27 (C): H 8.264 8.264 7.993 0.271 RESID 28 (K): N 120.893 120.893 118.116 2.777 RESID 28 (K): HA 4.184 4.184 4.205 -0.021 RESID 28 (K): C 177.862 177.862 178.367 -0.505 RESID 28 (K): CA 58.415 58.415 58.231 0.184 RESID 28 (K): CB 33.096 33.096 33.041 0.056 RESID 28 (K): H 7.983 7.983 8.066 -0.083 RESID 29 (E): N 117.203 117.203 120.978 -3.775 RESID 29 (E): HA 4.364 4.364 4.461 -0.097 RESID 29 (E): C 176.937 176.937 175.625 1.312 RESID 29 (E): CA 56.783 56.783 55.116 1.667 RESID 29 (E): CB 30.340 30.340 29.201 1.139 RESID 29 (E): H 8.110 8.110 7.971 0.139 RESID 30 (G): N 109.260 109.260 109.374 -0.114 RESID 30 (G): C 174.162 174.162 172.985 1.177 RESID 30 (G): CA 45.496 45.496 44.991 0.505 RESID 30 (G): H 7.990 7.990 7.679 0.311 RESID 31 (T): N 113.648 113.648 114.980 -1.332 RESID 31 (T): HA 4.594 4.594 4.834 -0.240 RESID 31 (T): C 175.035 175.035 175.515 -0.480 RESID 31 (T): CA 60.974 60.974 60.326 0.648 RESID 31 (T): CB 70.524 70.524 71.498 -0.974 RESID 31 (T): H 8.257 8.257 8.013 0.244 RESID 32 (S): N 118.066 118.066 118.460 -0.394 RESID 32 (S): HA 4.360 4.360 4.156 0.204 RESID 32 (S): C 175.472 175.472 176.005 -0.533 RESID 32 (S): CA 59.857 59.857 61.079 -1.222 RESID 32 (S): CB 63.485 63.485 63.357 0.128 RESID 32 (S): H 8.633 8.633 8.926 -0.293 RESID 33 (E): N 122.577 122.577 123.342 -0.765 RESID 33 (E): HA 4.209 4.209 4.068 0.141 RESID 33 (E): C 177.528 177.528 177.939 -0.411 RESID 33 (E): CA 58.406 58.406 59.384 -0.978 RESID 33 (E): CB 29.788 29.788 29.215 0.573 RESID 33 (E): H 8.532 8.532 8.390 0.142 RESID 34 (D): N 120.121 120.121 119.301 0.820 RESID 34 (D): HA 4.487 4.487 4.557 -0.070 RESID 34 (D): C 177.605 177.605 178.068 -0.463 RESID 34 (D): CA 55.826 55.826 56.746 -0.920 RESID 34 (D): CB 40.979 40.979 41.008 -0.029 RESID 34 (D): H 8.122 8.122 7.752 0.370 RESID 35 (A): N 123.997 123.997 123.103 0.894 RESID 35 (A): HA 4.009 4.009 4.100 -0.091 RESID 35 (A): C 178.890 178.890 179.035 -0.145 RESID 35 (A): CA 55.190 55.190 55.010 0.180 RESID 35 (A): CB 18.819 18.819 18.605 0.214 RESID 35 (A): H 8.107 8.107 7.639 0.468 RESID 36 (E): N 117.393 117.393 117.265 0.128 RESID 36 (E): HA 3.917 3.917 4.019 -0.102 RESID 36 (E): C 178.505 178.505 179.046 -0.541 RESID 36 (E): CA 59.356 59.356 58.599 0.757 RESID 36 (E): H 8.353 8.353 8.252 0.101 RESID 37 (R): N 118.853 118.853 120.599 -1.746 RESID 37 (R): HA 4.030 4.030 4.056 -0.026 RESID 37 (R): C 178.556 178.556 178.946 -0.390 RESID 37 (R): CA 58.705 58.705 59.134 -0.429 RESID 37 (R): CB 30.225 30.225 30.163 0.062 RESID 37 (R): H 7.779 7.779 7.621 0.158 RESID 38 (M): N 118.299 118.299 117.079 1.220 RESID 38 (M): HA 4.231 4.231 4.342 -0.111 RESID 38 (M): C 177.811 177.811 178.275 -0.464 RESID 38 (M): CA 57.445 57.445 56.698 0.747 RESID 38 (M): CB 32.313 32.313 31.776 0.537 RESID 38 (M): H 7.960 7.960 8.121 -0.161 RESID 39 (A): N 121.698 121.698 122.549 -0.851 RESID 39 (A): HA 4.063 4.063 4.089 -0.026 RESID 39 (A): C 178.813 178.813 179.247 -0.434 RESID 39 (A): CA 54.480 54.480 55.070 -0.590 RESID 39 (A): CB 18.610 18.610 18.554 0.056 RESID 39 (A): H 8.125 8.125 7.924 0.201 RESID 40 (R): N 116.657 116.657 115.922 0.735 RESID 40 (R): HA 4.174 4.174 4.175 -0.001 RESID 40 (R): C 177.220 177.220 177.605 -0.385 RESID 40 (R): CA 57.811 57.811 58.438 -0.627 RESID 40 (R): CB 30.121 30.121 30.229 -0.108 RESID 40 (R): H 7.738 7.738 7.875 -0.137 RESID 41 (N): N 116.193 116.193 115.789 0.404 RESID 41 (N): HA 4.734 4.734 4.748 -0.014 RESID 41 (N): C 175.369 175.369 175.722 -0.353 RESID 41 (N): CA 53.837 53.837 54.359 -0.522 RESID 41 (N): CB 39.136 39.136 39.653 -0.517 RESID 41 (N): H 7.896 7.896 7.710 0.186 RESID 42 (C): N 118.352 118.352 119.749 -1.397 RESID 42 (C): HA 4.563 4.563 4.300 0.263 RESID 42 (C): C 174.213 174.213 175.890 -1.677 RESID 42 (C): CA 57.045 57.045 61.183 -4.138 RESID 42 (C): CB 41.719 41.719 27.803 13.916 RESID 42 (C): H 7.997 7.997 8.199 -0.202 RESID 43 (E): N 122.347 122.347 117.239 5.108 RESID 43 (E): HA 4.397 4.397 4.450 -0.053 RESID 43 (E): C 175.369 175.369 176.177 -0.808 RESID 43 (E): CA 56.708 56.708 56.459 0.249 RESID 43 (E): H 8.307 8.307 8.068 0.239 N HA C CA CB H RESID 3 (C): 2.030 -0.266 1.004 -0.494 12.829 1.018 RESID 4 (E): -0.533 -0.023 0.143 0.392 ----- -0.735 RESID 5 (D): 0.286 0.040 0.184 -0.587 -0.209 -0.465 RESID 6 (L): 1.132 -0.045 -0.425 -0.011 -0.090 0.058 RESID 7 (K): -1.420 -0.189 0.166 1.539 0.184 -0.097 RESID 8 (E): -0.848 0.010 -0.111 -0.610 ----- -0.496 RESID 9 (R): 0.191 -0.010 0.179 0.253 0.543 0.586 RESID 10 (L): -1.753 0.054 -1.404 -0.746 0.057 0.634 RESID 11 (K): 1.381 -0.017 -0.288 -0.178 ----- 0.002 RESID 12 (K): -1.087 0.083 -0.363 -0.905 ----- -0.016 RESID 13 (L): 2.384 0.080 0.366 0.204 0.205 -0.325 RESID 14 (G): 0.579 ----- -0.306 0.653 ----- 0.588 RESID 15 (M): 1.799 -0.135 0.293 0.566 0.248 0.029 RESID 16 (S): 3.126 -0.055 -0.970 -0.615 0.492 0.350 RESID 17 (E): -1.949 0.082 -0.043 -0.685 -0.578 -0.039 RESID 18 (E): -1.237 -0.063 0.725 0.621 -0.081 0.231 RESID 19 (C): 0.324 0.161 -1.169 -2.720 14.406 -0.483 RESID 20 (R): 0.233 -0.059 -0.538 0.745 0.054 0.651 RESID 21 (Q): 0.159 -0.021 0.085 0.376 -0.160 0.566 RESID 22 (R): 0.807 -0.029 0.308 -0.216 ----- -0.014 RESID 23 (L): 0.721 0.034 -0.026 0.325 -0.157 0.960 RESID 24 (E): 0.442 -0.072 -0.113 0.485 ----- -0.269 RESID 25 (K): -0.880 -0.019 -0.642 0.145 0.300 0.259 RESID 26 (M): -0.577 -0.027 0.315 -0.307 0.541 0.132 RESID 27 (C): -0.825 0.039 -0.727 -2.501 13.712 0.271 RESID 28 (K): 2.777 -0.021 -0.505 0.184 0.056 -0.083 RESID 29 (E): -3.775 -0.097 1.312 1.667 1.139 0.139 RESID 30 (G): -0.114 ----- 1.177 0.505 ----- 0.311 RESID 31 (T): -1.332 -0.240 -0.480 0.648 -0.974 0.244 RESID 32 (S): -0.394 0.204 -0.533 -1.222 0.128 -0.293 RESID 33 (E): -0.765 0.141 -0.411 -0.978 0.573 0.142 RESID 34 (D): 0.820 -0.070 -0.463 -0.920 -0.029 0.370 RESID 35 (A): 0.894 -0.091 -0.145 0.180 0.214 0.468 RESID 36 (E): 0.128 -0.102 -0.541 0.757 ----- 0.101 RESID 37 (R): -1.746 -0.026 -0.390 -0.429 0.062 0.158 RESID 38 (M): 1.220 -0.111 -0.464 0.747 0.537 -0.161 RESID 39 (A): -0.851 -0.026 -0.434 -0.590 0.056 0.201 RESID 40 (R): 0.735 -0.001 -0.385 -0.627 -0.108 -0.137 RESID 41 (N): 0.404 -0.014 -0.353 -0.522 -0.517 0.186 RESID 42 (C): -1.397 0.263 -1.677 -4.138 13.916 -0.202 RESID 43 (E): 5.108 -0.053 -0.808 0.249 ----- 0.239 DATA CS_STAT_INFO N RMS: 1.580 ppm Count: 41 Average Difference: -0.151 +/- 1.593 ppm DATA CS_STAT_INFO HA RMS: 0.118 ppm Count: 44 Average Difference: -0.005 +/- 0.120 ppm DATA CS_STAT_INFO C RMS: 0.707 ppm Count: 42 Average Difference: 0.153 +/- 0.699 ppm DATA CS_STAT_INFO CA RMS: 1.093 ppm Count: 42 Average Difference: 0.175 +/- 1.092 ppm DATA CS_STAT_INFO CB RMS: 4.869 ppm Count: 32 Average Difference: -1.783 +/- 4.603 ppm DATA CS_STAT_INFO HN RMS: 0.397 ppm Count: 41 Average Difference: -0.124 +/- 0.382 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.501 4.501 4.332 0.169 RESID 2 (P): C 178.016 178.016 176.178 1.838 RESID 2 (P): CA 64.811 64.811 64.106 0.705 RESID 2 (P): CB 32.260 32.260 32.539 -0.279 RESID 3 (C): N 117.098 117.098 116.994 0.104 RESID 3 (C): HA 4.510 4.510 4.922 -0.412 RESID 3 (C): C 176.295 176.295 175.438 0.857 RESID 3 (C): CA 57.465 57.465 57.390 0.075 RESID 3 (C): CB 39.971 39.971 27.734 12.237 RESID 3 (C): H 9.130 9.130 8.192 0.938 RESID 4 (E): N 121.091 121.091 122.387 -1.296 RESID 4 (E): HA 4.074 4.074 4.037 0.037 RESID 4 (E): C 178.196 178.196 178.119 0.077 RESID 4 (E): CA 59.542 59.542 59.425 0.117 RESID 4 (E): H 8.177 8.177 8.378 -0.201 RESID 5 (D): N 119.768 119.768 120.272 -0.504 RESID 5 (D): HA 4.461 4.461 4.396 0.065 RESID 5 (D): C 178.273 178.273 178.343 -0.070 RESID 5 (D): CA 56.425 56.425 57.004 -0.579 RESID 5 (D): CB 40.172 40.172 40.422 -0.250 RESID 5 (D): H 8.064 8.064 8.349 -0.285 RESID 6 (L): N 121.053 121.053 119.400 1.653 RESID 6 (L): HA 4.028 4.028 3.992 0.036 RESID 6 (L): C 177.811 177.811 178.370 -0.559 RESID 6 (L): CA 57.926 57.926 57.944 -0.018 RESID 6 (L): CB 41.879 41.879 42.045 -0.166 RESID 6 (L): H 7.785 7.785 8.150 -0.365 RESID 7 (K): N 117.877 117.877 118.792 -0.915 RESID 7 (K): HA 3.795 3.795 3.943 -0.148 RESID 7 (K): C 178.710 178.710 178.685 0.025 RESID 7 (K): CA 60.304 60.304 59.464 0.840 RESID 7 (K): CB 32.284 32.284 32.269 0.015 RESID 7 (K): H 7.995 7.995 7.774 0.221 RESID 8 (E): N 117.399 117.399 118.724 -1.325 RESID 8 (E): HA 4.097 4.097 4.087 0.010 RESID 8 (E): C 178.916 178.916 179.319 -0.403 RESID 8 (E): CA 58.689 58.689 58.963 -0.274 RESID 8 (E): H 7.760 7.760 8.096 -0.336 RESID 9 (R): N 120.362 120.362 119.558 0.804 RESID 9 (R): HA 4.058 4.058 4.149 -0.091 RESID 9 (R): C 178.967 178.967 178.998 -0.031 RESID 9 (R): CA 59.329 59.329 58.832 0.497 RESID 9 (R): CB 30.356 30.356 30.090 0.266 RESID 9 (R): H 7.996 7.996 7.611 0.385 RESID 10 (L): N 117.258 117.258 119.610 -2.352 RESID 10 (L): HA 4.086 4.086 4.040 0.046 RESID 10 (L): C 177.566 177.566 178.601 -1.035 RESID 10 (L): CA 57.122 57.122 57.794 -0.672 RESID 10 (L): CB 41.386 41.386 41.587 -0.202 RESID 10 (L): H 8.341 8.341 7.871 0.470 RESID 11 (K): N 119.034 119.034 115.468 3.566 RESID 11 (K): HA 4.039 4.039 4.077 -0.038 RESID 11 (K): C 178.736 178.736 178.156 0.580 RESID 11 (K): CA 59.135 59.135 58.601 0.534 RESID 11 (K): H 7.707 7.707 7.461 0.246 RESID 12 (K): N 119.013 119.013 119.076 -0.063 RESID 12 (K): HA 4.188 4.188 4.151 0.037 RESID 12 (K): C 178.960 178.960 178.351 0.609 RESID 12 (K): CA 57.815 57.815 58.241 -0.426 RESID 12 (K): H 7.709 7.709 7.553 0.156 RESID 13 (L): N 119.078 119.078 117.721 1.357 RESID 13 (L): HA 4.310 4.310 4.275 0.035 RESID 13 (L): C 177.606 177.606 177.327 0.279 RESID 13 (L): CA 55.418 55.418 54.980 0.438 RESID 13 (L): CB 42.881 42.881 42.495 0.386 RESID 13 (L): H 7.705 7.705 7.747 -0.042 RESID 14 (G): N 108.342 108.342 107.393 0.949 RESID 14 (G): C 174.367 174.367 174.911 -0.544 RESID 14 (G): CA 45.958 45.958 45.668 0.290 RESID 14 (G): H 8.107 8.107 7.461 0.646 RESID 15 (M): N 119.054 119.054 115.502 3.552 RESID 15 (M): HA 4.512 4.512 4.768 -0.256 RESID 15 (M): C 175.916 175.916 175.793 0.123 RESID 15 (M): CA 55.467 55.467 55.351 0.116 RESID 15 (M): CB 34.560 34.560 33.834 0.726 RESID 15 (M): H 7.686 7.686 7.533 0.153 RESID 16 (S): N 120.057 120.057 114.593 5.464 RESID 16 (S): HA 4.400 4.400 4.359 0.041 RESID 16 (S): C 174.742 174.742 175.340 -0.598 RESID 16 (S): CA 57.747 57.747 59.284 -1.537 RESID 16 (S): CB 64.785 64.785 64.066 0.719 RESID 16 (S): H 8.948 8.948 8.863 0.085 RESID 17 (E): N 123.142 123.142 122.809 0.333 RESID 17 (E): HA 3.991 3.991 4.044 -0.053 RESID 17 (E): C 178.556 178.556 178.786 -0.230 RESID 17 (E): CA 59.710 59.710 59.320 0.390 RESID 17 (E): CB 29.226 29.226 29.637 -0.411 RESID 17 (E): H 9.035 9.035 8.983 0.052 RESID 18 (E): N 118.705 118.705 120.055 -1.350 RESID 18 (E): HA 4.029 4.029 4.198 -0.169 RESID 18 (E): C 179.173 179.173 178.515 0.658 RESID 18 (E): CA 59.921 59.921 59.113 0.808 RESID 18 (E): CB 28.980 28.980 29.751 -0.771 RESID 18 (E): H 8.790 8.790 8.681 0.109 RESID 19 (C): N 118.720 118.720 119.179 -0.459 RESID 19 (C): HA 4.291 4.291 4.357 -0.066 RESID 19 (C): C 176.295 176.295 177.444 -1.149 RESID 19 (C): CA 59.285 59.285 61.699 -2.414 RESID 19 (C): CB 40.375 40.375 26.207 14.168 RESID 19 (C): H 7.875 7.875 8.315 -0.440 RESID 20 (R): N 120.027 120.027 119.229 0.798 RESID 20 (R): HA 3.854 3.854 4.087 -0.233 RESID 20 (R): C 178.633 178.633 179.081 -0.448 RESID 20 (R): CA 60.628 60.628 58.483 2.145 RESID 20 (R): CB 29.851 29.851 28.243 1.608 RESID 20 (R): H 8.507 8.507 7.949 0.558 RESID 21 (Q): N 117.558 117.558 119.241 -1.683 RESID 21 (Q): HA 4.024 4.024 4.101 -0.077 RESID 21 (Q): C 179.122 179.122 178.823 0.299 RESID 21 (Q): CA 59.044 59.044 58.638 0.406 RESID 21 (Q): CB 28.281 28.281 28.398 -0.117 RESID 21 (Q): H 8.379 8.379 7.809 0.570 RESID 22 (R): N 120.355 120.355 120.590 -0.235 RESID 22 (R): HA 4.059 4.059 4.079 -0.020 RESID 22 (R): C 178.967 178.967 178.809 0.158 RESID 22 (R): CA 59.416 59.416 59.604 -0.188 RESID 22 (R): H 7.859 7.859 8.124 -0.265 RESID 23 (L): N 120.539 120.539 119.491 1.048 RESID 23 (L): HA 4.048 4.048 4.033 0.015 RESID 23 (L): C 178.890 178.890 178.810 0.080 RESID 23 (L): CA 58.018 58.018 57.743 0.275 RESID 23 (L): CB 41.428 41.428 41.662 -0.234 RESID 23 (L): H 8.332 8.332 8.136 0.196 RESID 24 (E): N 119.377 119.377 118.306 1.071 RESID 24 (E): HA 3.858 3.858 3.944 -0.086 RESID 24 (E): C 178.762 178.762 178.602 0.160 RESID 24 (E): CA 59.962 59.962 59.656 0.306 RESID 24 (E): H 8.296 8.296 8.153 0.143 RESID 25 (K): N 118.971 118.971 120.112 -1.141 RESID 25 (K): HA 4.054 4.054 4.099 -0.045 RESID 25 (K): C 178.402 178.402 179.058 -0.656 RESID 25 (K): CA 59.370 59.370 59.168 0.202 RESID 25 (K): CB 32.595 32.595 32.345 0.250 RESID 25 (K): H 7.637 7.637 7.290 0.347 RESID 26 (M): N 117.688 117.688 117.771 -0.083 RESID 26 (M): HA 4.199 4.199 4.290 -0.092 RESID 26 (M): C 178.222 178.222 178.282 -0.060 RESID 26 (M): CA 58.414 58.414 57.268 1.146 RESID 26 (M): CB 33.182 33.182 31.438 1.744 RESID 26 (M): H 7.953 7.953 8.306 -0.353 RESID 27 (C): N 117.669 117.669 118.993 -1.324 RESID 27 (C): HA 4.292 4.292 4.254 0.038 RESID 27 (C): C 176.218 176.218 176.704 -0.486 RESID 27 (C): CA 59.277 59.277 61.848 -2.571 RESID 27 (C): CB 40.302 40.302 26.506 13.796 RESID 27 (C): H 8.264 8.264 7.961 0.303 RESID 28 (K): N 120.893 120.893 118.306 2.587 RESID 28 (K): HA 4.184 4.184 4.250 -0.066 RESID 28 (K): C 177.862 177.862 178.678 -0.816 RESID 28 (K): CA 58.415 58.415 58.437 -0.022 RESID 28 (K): CB 33.096 33.096 32.956 0.140 RESID 28 (K): H 7.983 7.983 7.628 0.355 RESID 29 (E): N 117.203 117.203 118.014 -0.811 RESID 29 (E): HA 4.364 4.364 4.319 0.045 RESID 29 (E): C 176.937 176.937 176.537 0.400 RESID 29 (E): CA 56.783 56.783 57.247 -0.464 RESID 29 (E): CB 30.340 30.340 30.053 0.287 RESID 29 (E): H 8.110 8.110 8.060 0.050 RESID 30 (G): N 109.260 109.260 108.817 0.443 RESID 30 (G): C 174.162 174.162 173.694 0.468 RESID 30 (G): CA 45.496 45.496 45.091 0.405 RESID 30 (G): H 7.990 7.990 7.669 0.321 RESID 31 (T): N 113.648 113.648 114.002 -0.354 RESID 31 (T): HA 4.594 4.594 4.634 -0.040 RESID 31 (T): C 175.035 175.035 174.563 0.472 RESID 31 (T): CA 60.974 60.974 60.862 0.112 RESID 31 (T): CB 70.524 70.524 71.986 -1.462 RESID 31 (T): H 8.257 8.257 8.083 0.174 RESID 32 (S): N 118.066 118.066 118.708 -0.642 RESID 32 (S): HA 4.360 4.360 4.090 0.270 RESID 32 (S): C 175.472 175.472 176.045 -0.573 RESID 32 (S): CA 59.857 59.857 61.516 -1.659 RESID 32 (S): CB 63.485 63.485 63.340 0.145 RESID 32 (S): H 8.633 8.633 8.868 -0.235 RESID 33 (E): N 122.577 122.577 120.870 1.707 RESID 33 (E): HA 4.209 4.209 3.989 0.220 RESID 33 (E): C 177.528 177.528 178.458 -0.930 RESID 33 (E): CA 58.406 58.406 59.331 -0.925 RESID 33 (E): CB 29.788 29.788 29.139 0.649 RESID 33 (E): H 8.532 8.532 8.582 -0.050 RESID 34 (D): N 120.121 120.121 119.202 0.919 RESID 34 (D): HA 4.487 4.487 4.456 0.031 RESID 34 (D): C 177.605 177.605 178.008 -0.403 RESID 34 (D): CA 55.826 55.826 56.826 -1.000 RESID 34 (D): CB 40.979 40.979 40.952 0.027 RESID 34 (D): H 8.122 8.122 7.647 0.475 RESID 35 (A): N 123.997 123.997 121.537 2.460 RESID 35 (A): HA 4.009 4.009 4.093 -0.084 RESID 35 (A): C 178.890 178.890 179.735 -0.845 RESID 35 (A): CA 55.190 55.190 54.957 0.233 RESID 35 (A): CB 18.819 18.819 18.527 0.291 RESID 35 (A): H 8.107 8.107 7.591 0.516 RESID 36 (E): N 117.393 117.393 117.093 0.300 RESID 36 (E): HA 3.917 3.917 3.994 -0.077 RESID 36 (E): C 178.505 178.505 178.663 -0.158 RESID 36 (E): CA 59.356 59.356 58.716 0.640 RESID 36 (E): H 8.353 8.353 8.475 -0.122 RESID 37 (R): N 118.853 118.853 119.628 -0.775 RESID 37 (R): HA 4.030 4.030 4.136 -0.106 RESID 37 (R): C 178.556 178.556 178.826 -0.270 RESID 37 (R): CA 58.705 58.705 58.610 0.095 RESID 37 (R): CB 30.225 30.225 30.209 0.016 RESID 37 (R): H 7.779 7.779 7.503 0.276 RESID 38 (M): N 118.299 118.299 116.873 1.426 RESID 38 (M): HA 4.231 4.231 4.402 -0.171 RESID 38 (M): C 177.811 177.811 177.934 -0.123 RESID 38 (M): CA 57.445 57.445 56.163 1.282 RESID 38 (M): CB 32.313 32.313 31.902 0.410 RESID 38 (M): H 7.960 7.960 7.946 0.014 RESID 39 (A): N 121.698 121.698 122.655 -0.957 RESID 39 (A): HA 4.063 4.063 4.120 -0.057 RESID 39 (A): C 178.813 178.813 178.731 0.082 RESID 39 (A): CA 54.480 54.480 54.876 -0.396 RESID 39 (A): CB 18.610 18.610 18.646 -0.036 RESID 39 (A): H 8.125 8.125 7.890 0.235 RESID 40 (R): N 116.657 116.657 115.930 0.727 RESID 40 (R): HA 4.174 4.174 4.206 -0.032 RESID 40 (R): C 177.220 177.220 176.191 1.029 RESID 40 (R): CA 57.811 57.811 57.417 0.394 RESID 40 (R): CB 30.121 30.121 29.788 0.333 RESID 40 (R): H 7.738 7.738 7.699 0.039 RESID 41 (N): N 116.193 116.193 116.208 -0.015 RESID 41 (N): HA 4.734 4.734 4.788 -0.054 RESID 41 (N): C 175.369 175.369 175.470 -0.101 RESID 41 (N): CA 53.837 53.837 54.097 -0.260 RESID 41 (N): CB 39.136 39.136 40.532 -1.396 RESID 41 (N): H 7.896 7.896 7.546 0.350 RESID 42 (C): N 118.352 118.352 119.934 -1.582 RESID 42 (C): HA 4.563 4.563 4.233 0.330 RESID 42 (C): C 174.213 174.213 176.197 -1.984 RESID 42 (C): CA 57.045 57.045 61.041 -3.996 RESID 42 (C): CB 41.719 41.719 27.198 14.521 RESID 42 (C): H 7.997 7.997 8.217 -0.220 RESID 43 (E): N 122.347 122.347 118.394 3.953 RESID 43 (E): HA 4.397 4.397 4.437 -0.040 RESID 43 (E): C 175.369 175.369 176.839 -1.470 RESID 43 (E): CA 56.708 56.708 56.726 -0.018 RESID 43 (E): H 8.307 8.307 8.308 -0.001 N HA C CA CB H RESID 3 (C): 0.104 -0.412 0.857 0.075 12.237 0.938 RESID 4 (E): -1.296 0.037 0.077 0.117 ----- -0.201 RESID 5 (D): -0.504 0.065 -0.070 -0.579 -0.250 -0.285 RESID 6 (L): 1.653 0.036 -0.559 -0.018 -0.166 -0.365 RESID 7 (K): -0.915 -0.148 0.025 0.840 0.015 0.221 RESID 8 (E): -1.325 0.010 -0.403 -0.274 ----- -0.336 RESID 9 (R): 0.804 -0.091 -0.031 0.497 0.266 0.385 RESID 10 (L): -2.352 0.046 -1.035 -0.672 -0.202 0.470 RESID 11 (K): 3.566 -0.038 0.580 0.534 ----- 0.246 RESID 12 (K): -0.063 0.037 0.609 -0.426 ----- 0.156 RESID 13 (L): 1.357 0.035 0.279 0.438 0.386 -0.042 RESID 14 (G): 0.949 ----- -0.544 0.290 ----- 0.646 RESID 15 (M): 3.552 -0.256 0.123 0.116 0.726 0.153 RESID 16 (S): 5.464 0.041 -0.598 -1.537 0.719 0.085 RESID 17 (E): 0.333 -0.053 -0.230 0.390 -0.411 0.052 RESID 18 (E): -1.350 -0.169 0.658 0.808 -0.771 0.109 RESID 19 (C): -0.459 -0.066 -1.149 -2.414 14.168 -0.440 RESID 20 (R): 0.798 -0.233 -0.448 2.145 1.608 0.558 RESID 21 (Q): -1.683 -0.077 0.299 0.406 -0.117 0.570 RESID 22 (R): -0.235 -0.020 0.158 -0.188 ----- -0.265 RESID 23 (L): 1.048 0.015 0.080 0.275 -0.234 0.196 RESID 24 (E): 1.071 -0.086 0.160 0.306 ----- 0.143 RESID 25 (K): -1.141 -0.045 -0.656 0.202 0.250 0.347 RESID 26 (M): -0.083 -0.092 -0.060 1.146 1.744 -0.353 RESID 27 (C): -1.324 0.038 -0.486 -2.571 13.796 0.303 RESID 28 (K): 2.587 -0.066 -0.816 -0.022 0.140 0.355 RESID 29 (E): -0.811 0.045 0.400 -0.464 0.287 0.050 RESID 30 (G): 0.443 ----- 0.468 0.405 ----- 0.321 RESID 31 (T): -0.354 -0.040 0.472 0.112 -1.462 0.174 RESID 32 (S): -0.642 0.270 -0.573 -1.659 0.145 -0.235 RESID 33 (E): 1.707 0.220 -0.930 -0.925 0.649 -0.050 RESID 34 (D): 0.919 0.031 -0.403 -1.000 0.027 0.475 RESID 35 (A): 2.460 -0.084 -0.845 0.233 0.291 0.516 RESID 36 (E): 0.300 -0.077 -0.158 0.640 ----- -0.122 RESID 37 (R): -0.775 -0.106 -0.270 0.095 0.016 0.276 RESID 38 (M): 1.426 -0.171 -0.123 1.282 0.410 0.014 RESID 39 (A): -0.957 -0.057 0.082 -0.396 -0.036 0.235 RESID 40 (R): 0.727 -0.032 1.029 0.394 0.333 0.039 RESID 41 (N): -0.015 -0.054 -0.101 -0.260 -1.396 0.350 RESID 42 (C): -1.582 0.330 -1.984 -3.996 14.521 -0.220 RESID 43 (E): 3.953 -0.040 -1.470 -0.018 ----- -0.001 DATA CS_STAT_INFO N RMS: 1.729 ppm Count: 41 Average Difference: -0.423 +/- 1.697 ppm DATA CS_STAT_INFO HA RMS: 0.174 ppm Count: 44 Average Difference: 0.026 +/- 0.174 ppm DATA CS_STAT_INFO C RMS: 0.700 ppm Count: 42 Average Difference: 0.137 +/- 0.695 ppm DATA CS_STAT_INFO CA RMS: 1.074 ppm Count: 42 Average Difference: 0.118 +/- 1.081 ppm DATA CS_STAT_INFO CB RMS: 4.888 ppm Count: 32 Average Difference: -1.794 +/- 4.620 ppm DATA CS_STAT_INFO HN RMS: 0.336 ppm Count: 41 Average Difference: -0.133 +/- 0.313 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.501 4.501 4.529 -0.028 RESID 2 (P): C 178.016 178.016 176.259 1.757 RESID 2 (P): CA 64.811 64.811 63.221 1.590 RESID 2 (P): CB 32.260 32.260 30.367 1.893 RESID 3 (C): N 117.098 117.098 118.965 -1.867 RESID 3 (C): HA 4.510 4.510 4.087 0.423 RESID 3 (C): C 176.295 176.295 176.363 -0.068 RESID 3 (C): CA 57.465 57.465 59.596 -2.131 RESID 3 (C): CB 39.971 39.971 24.810 15.161 RESID 3 (C): H 9.130 9.130 8.567 0.563 RESID 4 (E): N 121.091 121.091 120.019 1.072 RESID 4 (E): HA 4.074 4.074 4.140 -0.066 RESID 4 (E): C 178.196 178.196 178.081 0.115 RESID 4 (E): CA 59.542 59.542 58.874 0.668 RESID 4 (E): H 8.177 8.177 7.862 0.315 RESID 5 (D): N 119.768 119.768 119.831 -0.063 RESID 5 (D): HA 4.461 4.461 4.587 -0.126 RESID 5 (D): C 178.273 178.273 178.317 -0.044 RESID 5 (D): CA 56.425 56.425 57.308 -0.883 RESID 5 (D): CB 40.172 40.172 40.478 -0.306 RESID 5 (D): H 8.064 8.064 7.846 0.218 RESID 6 (L): N 121.053 121.053 120.746 0.307 RESID 6 (L): HA 4.028 4.028 4.076 -0.048 RESID 6 (L): C 177.811 177.811 178.206 -0.395 RESID 6 (L): CA 57.926 57.926 57.844 0.082 RESID 6 (L): CB 41.879 41.879 42.118 -0.239 RESID 6 (L): H 7.785 7.785 7.836 -0.051 RESID 7 (K): N 117.877 117.877 119.152 -1.275 RESID 7 (K): HA 3.795 3.795 3.878 -0.083 RESID 7 (K): C 178.710 178.710 178.649 0.061 RESID 7 (K): CA 60.304 60.304 59.728 0.576 RESID 7 (K): CB 32.284 32.284 32.351 -0.067 RESID 7 (K): H 7.995 7.995 7.894 0.101 RESID 8 (E): N 117.399 117.399 116.873 0.526 RESID 8 (E): HA 4.097 4.097 4.129 -0.032 RESID 8 (E): C 178.916 178.916 179.269 -0.353 RESID 8 (E): CA 58.689 58.689 58.835 -0.146 RESID 8 (E): H 7.760 7.760 8.194 -0.434 RESID 9 (R): N 120.362 120.362 119.681 0.681 RESID 9 (R): HA 4.058 4.058 4.176 -0.118 RESID 9 (R): C 178.967 178.967 178.637 0.330 RESID 9 (R): CA 59.329 59.329 58.661 0.668 RESID 9 (R): CB 30.356 30.356 30.143 0.213 RESID 9 (R): H 7.996 7.996 7.529 0.467 RESID 10 (L): N 117.258 117.258 119.551 -2.293 RESID 10 (L): HA 4.086 4.086 4.039 0.047 RESID 10 (L): C 177.566 177.566 178.623 -1.057 RESID 10 (L): CA 57.122 57.122 57.825 -0.703 RESID 10 (L): CB 41.386 41.386 41.532 -0.146 RESID 10 (L): H 8.341 8.341 7.952 0.389 RESID 11 (K): N 119.034 119.034 115.328 3.706 RESID 11 (K): HA 4.039 4.039 4.081 -0.042 RESID 11 (K): C 178.736 178.736 178.344 0.392 RESID 11 (K): CA 59.135 59.135 58.505 0.629 RESID 11 (K): H 7.707 7.707 7.574 0.133 RESID 12 (K): N 119.013 119.013 120.316 -1.303 RESID 12 (K): HA 4.188 4.188 4.137 0.051 RESID 12 (K): C 178.960 178.960 178.514 0.446 RESID 12 (K): CA 57.815 57.815 58.288 -0.473 RESID 12 (K): H 7.709 7.709 7.394 0.315 RESID 13 (L): N 119.078 119.078 113.967 5.111 RESID 13 (L): HA 4.310 4.310 4.594 -0.284 RESID 13 (L): C 177.606 177.606 177.739 -0.133 RESID 13 (L): CA 55.418 55.418 55.137 0.281 RESID 13 (L): CB 42.881 42.881 43.057 -0.176 RESID 13 (L): H 7.705 7.705 7.827 -0.122 RESID 14 (G): N 108.342 108.342 109.365 -1.023 RESID 14 (G): C 174.367 174.367 174.627 -0.260 RESID 14 (G): CA 45.958 45.958 45.552 0.406 RESID 14 (G): H 8.107 8.107 7.573 0.534 RESID 15 (M): N 119.054 119.054 118.078 0.976 RESID 15 (M): HA 4.512 4.512 4.872 -0.360 RESID 15 (M): C 175.916 175.916 175.752 0.164 RESID 15 (M): CA 55.467 55.467 54.583 0.884 RESID 15 (M): CB 34.560 34.560 34.505 0.055 RESID 15 (M): H 7.686 7.686 7.640 0.046 RESID 16 (S): N 120.057 120.057 116.574 3.483 RESID 16 (S): HA 4.400 4.400 4.448 -0.048 RESID 16 (S): C 174.742 174.742 175.972 -1.230 RESID 16 (S): CA 57.747 57.747 58.364 -0.617 RESID 16 (S): CB 64.785 64.785 63.569 1.216 RESID 16 (S): H 8.948 8.948 8.683 0.265 RESID 17 (E): N 123.142 123.142 126.148 -3.006 RESID 17 (E): HA 3.991 3.991 3.989 0.002 RESID 17 (E): C 178.556 178.556 178.642 -0.086 RESID 17 (E): CA 59.710 59.710 60.340 -0.630 RESID 17 (E): CB 29.226 29.226 29.819 -0.593 RESID 17 (E): H 9.035 9.035 9.034 0.001 RESID 18 (E): N 118.705 118.705 119.584 -0.879 RESID 18 (E): HA 4.029 4.029 4.206 -0.177 RESID 18 (E): C 179.173 179.173 178.796 0.377 RESID 18 (E): CA 59.921 59.921 58.580 1.341 RESID 18 (E): CB 28.980 28.980 29.497 -0.517 RESID 18 (E): H 8.790 8.790 8.709 0.081 RESID 19 (C): N 118.720 118.720 119.425 -0.705 RESID 19 (C): HA 4.291 4.291 4.132 0.159 RESID 19 (C): C 176.295 176.295 177.166 -0.871 RESID 19 (C): CA 59.285 59.285 61.802 -2.517 RESID 19 (C): CB 40.375 40.375 26.234 14.141 RESID 19 (C): H 7.875 7.875 8.295 -0.420 RESID 20 (R): N 120.027 120.027 119.573 0.454 RESID 20 (R): HA 3.854 3.854 3.884 -0.030 RESID 20 (R): C 178.633 178.633 178.974 -0.341 RESID 20 (R): CA 60.628 60.628 59.994 0.634 RESID 20 (R): CB 29.851 29.851 29.652 0.199 RESID 20 (R): H 8.507 8.507 7.706 0.801 RESID 21 (Q): N 117.558 117.558 117.147 0.411 RESID 21 (Q): HA 4.024 4.024 4.020 0.004 RESID 21 (Q): C 179.122 179.122 178.780 0.342 RESID 21 (Q): CA 59.044 59.044 58.684 0.360 RESID 21 (Q): CB 28.281 28.281 28.383 -0.102 RESID 21 (Q): H 8.379 8.379 7.691 0.688 RESID 22 (R): N 120.355 120.355 119.116 1.239 RESID 22 (R): HA 4.059 4.059 4.034 0.025 RESID 22 (R): C 178.967 178.967 178.450 0.517 RESID 22 (R): CA 59.416 59.416 59.599 -0.183 RESID 22 (R): H 7.859 7.859 7.613 0.246 RESID 23 (L): N 120.539 120.539 120.491 0.048 RESID 23 (L): HA 4.048 4.048 3.956 0.092 RESID 23 (L): C 178.890 178.890 178.910 -0.020 RESID 23 (L): CA 58.018 58.018 58.157 -0.139 RESID 23 (L): CB 41.428 41.428 41.561 -0.133 RESID 23 (L): H 8.332 8.332 8.112 0.220 RESID 24 (E): N 119.377 119.377 117.787 1.590 RESID 24 (E): HA 3.858 3.858 3.858 -0.000 RESID 24 (E): C 178.762 178.762 178.873 -0.111 RESID 24 (E): CA 59.962 59.962 59.656 0.306 RESID 24 (E): H 8.296 8.296 8.448 -0.152 RESID 25 (K): N 118.971 118.971 119.586 -0.615 RESID 25 (K): HA 4.054 4.054 4.078 -0.024 RESID 25 (K): C 178.402 178.402 178.959 -0.557 RESID 25 (K): CA 59.370 59.370 59.173 0.197 RESID 25 (K): CB 32.595 32.595 32.369 0.226 RESID 25 (K): H 7.637 7.637 7.501 0.136 RESID 26 (M): N 117.688 117.688 118.704 -1.016 RESID 26 (M): HA 4.199 4.199 4.191 0.008 RESID 26 (M): C 178.222 178.222 178.899 -0.677 RESID 26 (M): CA 58.414 58.414 59.018 -0.604 RESID 26 (M): CB 33.182 33.182 32.478 0.704 RESID 26 (M): H 7.953 7.953 8.090 -0.137 RESID 27 (C): N 117.669 117.669 117.832 -0.163 RESID 27 (C): HA 4.292 4.292 4.290 0.002 RESID 27 (C): C 176.218 176.218 176.528 -0.310 RESID 27 (C): CA 59.277 59.277 61.440 -2.163 RESID 27 (C): CB 40.302 40.302 26.041 14.261 RESID 27 (C): H 8.264 8.264 8.245 0.019 RESID 28 (K): N 120.893 120.893 118.684 2.209 RESID 28 (K): HA 4.184 4.184 4.195 -0.011 RESID 28 (K): C 177.862 177.862 178.522 -0.660 RESID 28 (K): CA 58.415 58.415 58.648 -0.233 RESID 28 (K): CB 33.096 33.096 32.654 0.442 RESID 28 (K): H 7.983 7.983 7.440 0.543 RESID 29 (E): N 117.203 117.203 118.862 -1.659 RESID 29 (E): HA 4.364 4.364 4.149 0.215 RESID 29 (E): C 176.937 176.937 177.760 -0.823 RESID 29 (E): CA 56.783 56.783 58.335 -1.552 RESID 29 (E): CB 30.340 30.340 29.970 0.370 RESID 29 (E): H 8.110 8.110 8.064 0.046 RESID 30 (G): N 109.260 109.260 106.313 2.947 RESID 30 (G): C 174.162 174.162 173.692 0.470 RESID 30 (G): CA 45.496 45.496 44.716 0.780 RESID 30 (G): H 7.990 7.990 8.026 -0.036 RESID 31 (T): N 113.648 113.648 111.285 2.363 RESID 31 (T): HA 4.594 4.594 4.709 -0.115 RESID 31 (T): C 175.035 175.035 176.080 -1.045 RESID 31 (T): CA 60.974 60.974 59.506 1.468 RESID 31 (T): CB 70.524 70.524 72.334 -1.810 RESID 31 (T): H 8.257 8.257 8.237 0.020 RESID 32 (S): N 118.066 118.066 116.657 1.409 RESID 32 (S): HA 4.360 4.360 4.120 0.240 RESID 32 (S): C 175.472 175.472 175.980 -0.508 RESID 32 (S): CA 59.857 59.857 61.920 -2.063 RESID 32 (S): CB 63.485 63.485 62.869 0.616 RESID 32 (S): H 8.633 8.633 8.806 -0.173 RESID 33 (E): N 122.577 122.577 122.732 -0.155 RESID 33 (E): HA 4.209 4.209 4.117 0.092 RESID 33 (E): C 177.528 177.528 178.173 -0.645 RESID 33 (E): CA 58.406 58.406 58.862 -0.456 RESID 33 (E): CB 29.788 29.788 29.021 0.767 RESID 33 (E): H 8.532 8.532 8.550 -0.018 RESID 34 (D): N 120.121 120.121 120.664 -0.543 RESID 34 (D): HA 4.487 4.487 4.376 0.111 RESID 34 (D): C 177.605 177.605 177.797 -0.192 RESID 34 (D): CA 55.826 55.826 57.621 -1.795 RESID 34 (D): CB 40.979 40.979 40.606 0.373 RESID 34 (D): H 8.122 8.122 7.630 0.492 RESID 35 (A): N 123.997 123.997 122.374 1.623 RESID 35 (A): HA 4.009 4.009 4.026 -0.017 RESID 35 (A): C 178.890 178.890 179.498 -0.608 RESID 35 (A): CA 55.190 55.190 55.001 0.189 RESID 35 (A): CB 18.819 18.819 18.604 0.215 RESID 35 (A): H 8.107 8.107 7.480 0.627 RESID 36 (E): N 117.393 117.393 117.776 -0.383 RESID 36 (E): HA 3.917 3.917 3.962 -0.045 RESID 36 (E): C 178.505 178.505 178.400 0.105 RESID 36 (E): CA 59.356 59.356 59.145 0.211 RESID 36 (E): H 8.353 8.353 8.502 -0.149 RESID 37 (R): N 118.853 118.853 120.117 -1.264 RESID 37 (R): HA 4.030 4.030 4.117 -0.087 RESID 37 (R): C 178.556 178.556 177.627 0.929 RESID 37 (R): CA 58.705 58.705 58.836 -0.131 RESID 37 (R): CB 30.225 30.225 30.226 -0.001 RESID 37 (R): H 7.779 7.779 7.440 0.339 RESID 38 (M): N 118.299 118.299 114.514 3.785 RESID 38 (M): HA 4.231 4.231 4.460 -0.229 RESID 38 (M): C 177.811 177.811 177.494 0.317 RESID 38 (M): CA 57.445 57.445 55.908 1.537 RESID 38 (M): CB 32.313 32.313 32.374 -0.061 RESID 38 (M): H 7.960 7.960 7.737 0.223 RESID 39 (A): N 121.698 121.698 120.942 0.756 RESID 39 (A): HA 4.063 4.063 4.209 -0.146 RESID 39 (A): C 178.813 178.813 179.613 -0.800 RESID 39 (A): CA 54.480 54.480 54.172 0.308 RESID 39 (A): CB 18.610 18.610 19.470 -0.860 RESID 39 (A): H 8.125 8.125 7.735 0.390 RESID 40 (R): N 116.657 116.657 115.476 1.181 RESID 40 (R): HA 4.174 4.174 4.417 -0.243 RESID 40 (R): C 177.220 177.220 176.224 0.996 RESID 40 (R): CA 57.811 57.811 57.196 0.615 RESID 40 (R): CB 30.121 30.121 30.198 -0.077 RESID 40 (R): H 7.738 7.738 7.793 -0.055 RESID 41 (N): N 116.193 116.193 116.623 -0.430 RESID 41 (N): HA 4.734 4.734 4.860 -0.126 RESID 41 (N): C 175.369 175.369 174.461 0.908 RESID 41 (N): CA 53.837 53.837 53.076 0.761 RESID 41 (N): CB 39.136 39.136 39.232 -0.096 RESID 41 (N): H 7.896 7.896 7.852 0.044 RESID 42 (C): N 118.352 118.352 119.904 -1.552 RESID 42 (C): HA 4.563 4.563 4.470 0.093 RESID 42 (C): C 174.213 174.213 174.758 -0.545 RESID 42 (C): CA 57.045 57.045 60.833 -3.788 RESID 42 (C): CB 41.719 41.719 28.345 13.374 RESID 42 (C): H 7.997 7.997 7.734 0.263 RESID 43 (E): N 122.347 122.347 117.157 5.190 RESID 43 (E): HA 4.397 4.397 4.448 -0.051 RESID 43 (E): C 175.369 175.369 176.284 -0.915 RESID 43 (E): CA 56.708 56.708 56.104 0.604 RESID 43 (E): H 8.307 8.307 8.704 -0.397 N HA C CA CB H RESID 3 (C): -1.867 0.423 -0.068 -2.131 15.161 0.563 RESID 4 (E): 1.072 -0.066 0.115 0.668 ----- 0.315 RESID 5 (D): -0.063 -0.126 -0.044 -0.883 -0.306 0.218 RESID 6 (L): 0.307 -0.048 -0.395 0.082 -0.239 -0.051 RESID 7 (K): -1.275 -0.083 0.061 0.576 -0.067 0.101 RESID 8 (E): 0.526 -0.032 -0.353 -0.146 ----- -0.434 RESID 9 (R): 0.681 -0.118 0.330 0.668 0.213 0.467 RESID 10 (L): -2.293 0.047 -1.057 -0.703 -0.146 0.389 RESID 11 (K): 3.706 -0.042 0.392 0.629 ----- 0.133 RESID 12 (K): -1.303 0.051 0.446 -0.473 ----- 0.315 RESID 13 (L): 5.111 -0.284 -0.133 0.281 -0.176 -0.122 RESID 14 (G): -1.023 ----- -0.260 0.406 ----- 0.534 RESID 15 (M): 0.976 -0.360 0.164 0.884 0.055 0.046 RESID 16 (S): 3.483 -0.048 -1.230 -0.617 1.216 0.265 RESID 17 (E): -3.006 0.002 -0.086 -0.630 -0.593 0.001 RESID 18 (E): -0.879 -0.177 0.377 1.341 -0.517 0.081 RESID 19 (C): -0.705 0.159 -0.871 -2.517 14.141 -0.420 RESID 20 (R): 0.454 -0.030 -0.341 0.634 0.199 0.801 RESID 21 (Q): 0.411 0.004 0.342 0.360 -0.102 0.688 RESID 22 (R): 1.239 0.025 0.517 -0.183 ----- 0.246 RESID 23 (L): 0.048 0.092 -0.020 -0.139 -0.133 0.220 RESID 24 (E): 1.590 -0.000 -0.111 0.306 ----- -0.152 RESID 25 (K): -0.615 -0.024 -0.557 0.197 0.226 0.136 RESID 26 (M): -1.016 0.008 -0.677 -0.604 0.704 -0.137 RESID 27 (C): -0.163 0.002 -0.310 -2.163 14.261 0.019 RESID 28 (K): 2.209 -0.011 -0.660 -0.233 0.442 0.543 RESID 29 (E): -1.659 0.215 -0.823 -1.552 0.370 0.046 RESID 30 (G): 2.947 ----- 0.470 0.780 ----- -0.036 RESID 31 (T): 2.363 -0.115 -1.045 1.468 -1.810 0.020 RESID 32 (S): 1.409 0.240 -0.508 -2.063 0.616 -0.173 RESID 33 (E): -0.155 0.092 -0.645 -0.456 0.767 -0.018 RESID 34 (D): -0.543 0.111 -0.192 -1.795 0.373 0.492 RESID 35 (A): 1.623 -0.017 -0.608 0.189 0.215 0.627 RESID 36 (E): -0.383 -0.045 0.105 0.211 ----- -0.149 RESID 37 (R): -1.264 -0.087 0.929 -0.131 -0.001 0.339 RESID 38 (M): 3.785 -0.229 0.317 1.537 -0.061 0.223 RESID 39 (A): 0.756 -0.146 -0.800 0.308 -0.860 0.390 RESID 40 (R): 1.181 -0.243 0.996 0.615 -0.077 -0.055 RESID 41 (N): -0.430 -0.126 0.908 0.761 -0.096 0.044 RESID 42 (C): -1.552 0.093 -0.545 -3.788 13.374 0.263 RESID 43 (E): 5.190 -0.051 -0.915 0.604 ----- -0.397 DATA CS_STAT_INFO N RMS: 1.967 ppm Count: 41 Average Difference: -0.509 +/- 1.924 ppm DATA CS_STAT_INFO HA RMS: 0.147 ppm Count: 44 Average Difference: 0.015 +/- 0.148 ppm DATA CS_STAT_INFO C RMS: 0.635 ppm Count: 42 Average Difference: 0.120 +/- 0.632 ppm DATA CS_STAT_INFO CA RMS: 1.165 ppm Count: 42 Average Difference: 0.145 +/- 1.170 ppm DATA CS_STAT_INFO CB RMS: 5.075 ppm Count: 32 Average Difference: -1.845 +/- 4.803 ppm DATA CS_STAT_INFO HN RMS: 0.332 ppm Count: 41 Average Difference: -0.156 +/- 0.297 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.501 4.501 4.408 0.093 RESID 2 (P): C 178.016 178.016 176.815 1.201 RESID 2 (P): CA 64.811 64.811 63.172 1.639 RESID 2 (P): CB 32.260 32.260 30.025 2.235 RESID 3 (C): N 117.098 117.098 121.761 -4.663 RESID 3 (C): HA 4.510 4.510 4.127 0.383 RESID 3 (C): C 176.295 176.295 175.990 0.305 RESID 3 (C): CA 57.465 57.465 59.940 -2.475 RESID 3 (C): CB 39.971 39.971 26.517 13.454 RESID 3 (C): H 9.130 9.130 8.592 0.538 RESID 4 (E): N 121.091 121.091 121.004 0.087 RESID 4 (E): HA 4.074 4.074 4.087 -0.013 RESID 4 (E): C 178.196 178.196 177.749 0.447 RESID 4 (E): CA 59.542 59.542 59.233 0.309 RESID 4 (E): H 8.177 8.177 7.900 0.277 RESID 5 (D): N 119.768 119.768 120.784 -1.016 RESID 5 (D): HA 4.461 4.461 4.365 0.096 RESID 5 (D): C 178.273 178.273 178.529 -0.256 RESID 5 (D): CA 56.425 56.425 57.670 -1.245 RESID 5 (D): CB 40.172 40.172 40.229 -0.057 RESID 5 (D): H 8.064 8.064 7.782 0.282 RESID 6 (L): N 121.053 121.053 120.547 0.506 RESID 6 (L): HA 4.028 4.028 3.975 0.053 RESID 6 (L): C 177.811 177.811 178.068 -0.257 RESID 6 (L): CA 57.926 57.926 57.931 -0.005 RESID 6 (L): CB 41.879 41.879 41.989 -0.110 RESID 6 (L): H 7.785 7.785 7.777 0.008 RESID 7 (K): N 117.877 117.877 118.880 -1.003 RESID 7 (K): HA 3.795 3.795 3.833 -0.038 RESID 7 (K): C 178.710 178.710 178.769 -0.059 RESID 7 (K): CA 60.304 60.304 59.673 0.631 RESID 7 (K): CB 32.284 32.284 32.213 0.071 RESID 7 (K): H 7.995 7.995 7.923 0.072 RESID 8 (E): N 117.399 117.399 117.533 -0.134 RESID 8 (E): HA 4.097 4.097 4.142 -0.045 RESID 8 (E): C 178.916 178.916 179.224 -0.308 RESID 8 (E): CA 58.689 58.689 58.080 0.609 RESID 8 (E): H 7.760 7.760 7.836 -0.076 RESID 9 (R): N 120.362 120.362 120.448 -0.086 RESID 9 (R): HA 4.058 4.058 4.046 0.012 RESID 9 (R): C 178.967 178.967 178.860 0.107 RESID 9 (R): CA 59.329 59.329 59.409 -0.080 RESID 9 (R): CB 30.356 30.356 30.108 0.248 RESID 9 (R): H 7.996 7.996 7.910 0.086 RESID 10 (L): N 117.258 117.258 118.810 -1.552 RESID 10 (L): HA 4.086 4.086 4.011 0.075 RESID 10 (L): C 177.566 177.566 179.030 -1.464 RESID 10 (L): CA 57.122 57.122 57.899 -0.777 RESID 10 (L): CB 41.386 41.386 41.421 -0.035 RESID 10 (L): H 8.341 8.341 7.675 0.666 RESID 11 (K): N 119.034 119.034 117.633 1.401 RESID 11 (K): HA 4.039 4.039 3.977 0.062 RESID 11 (K): C 178.736 178.736 179.018 -0.282 RESID 11 (K): CA 59.135 59.135 59.453 -0.318 RESID 11 (K): H 7.707 7.707 7.606 0.101 RESID 12 (K): N 119.013 119.013 119.518 -0.505 RESID 12 (K): HA 4.188 4.188 4.083 0.105 RESID 12 (K): C 178.960 178.960 179.243 -0.283 RESID 12 (K): CA 57.815 57.815 58.705 -0.890 RESID 12 (K): H 7.709 7.709 7.659 0.050 RESID 13 (L): N 119.078 119.078 117.537 1.541 RESID 13 (L): HA 4.310 4.310 4.164 0.146 RESID 13 (L): C 177.606 177.606 177.198 0.408 RESID 13 (L): CA 55.418 55.418 55.553 -0.135 RESID 13 (L): CB 42.881 42.881 42.729 0.152 RESID 13 (L): H 7.705 7.705 7.906 -0.201 RESID 14 (G): N 108.342 108.342 107.836 0.506 RESID 14 (G): C 174.367 174.367 174.763 -0.396 RESID 14 (G): CA 45.958 45.958 45.345 0.613 RESID 14 (G): H 8.107 8.107 7.505 0.602 RESID 15 (M): N 119.054 119.054 116.730 2.324 RESID 15 (M): HA 4.512 4.512 4.767 -0.255 RESID 15 (M): C 175.916 175.916 175.659 0.257 RESID 15 (M): CA 55.467 55.467 54.916 0.551 RESID 15 (M): CB 34.560 34.560 33.880 0.680 RESID 15 (M): H 7.686 7.686 7.490 0.196 RESID 16 (S): N 120.057 120.057 114.635 5.422 RESID 16 (S): HA 4.400 4.400 4.435 -0.035 RESID 16 (S): C 174.742 174.742 175.644 -0.902 RESID 16 (S): CA 57.747 57.747 58.504 -0.757 RESID 16 (S): CB 64.785 64.785 64.128 0.657 RESID 16 (S): H 8.948 8.948 8.489 0.459 RESID 17 (E): N 123.142 123.142 124.291 -1.149 RESID 17 (E): HA 3.991 3.991 4.011 -0.020 RESID 17 (E): C 178.556 178.556 178.915 -0.359 RESID 17 (E): CA 59.710 59.710 59.606 0.104 RESID 17 (E): CB 29.226 29.226 29.667 -0.441 RESID 17 (E): H 9.035 9.035 9.018 0.017 RESID 18 (E): N 118.705 118.705 120.271 -1.566 RESID 18 (E): HA 4.029 4.029 4.197 -0.168 RESID 18 (E): C 179.173 179.173 178.667 0.506 RESID 18 (E): CA 59.921 59.921 58.808 1.113 RESID 18 (E): CB 28.980 28.980 29.634 -0.654 RESID 18 (E): H 8.790 8.790 8.595 0.195 RESID 19 (C): N 118.720 118.720 119.040 -0.320 RESID 19 (C): HA 4.291 4.291 4.410 -0.119 RESID 19 (C): C 176.295 176.295 177.451 -1.156 RESID 19 (C): CA 59.285 59.285 61.549 -2.264 RESID 19 (C): CB 40.375 40.375 26.293 14.082 RESID 19 (C): H 7.875 7.875 8.240 -0.365 RESID 20 (R): N 120.027 120.027 119.978 0.049 RESID 20 (R): HA 3.854 3.854 4.035 -0.181 RESID 20 (R): C 178.633 178.633 178.944 -0.311 RESID 20 (R): CA 60.628 60.628 58.562 2.066 RESID 20 (R): CB 29.851 29.851 28.246 1.605 RESID 20 (R): H 8.507 8.507 7.879 0.628 RESID 21 (Q): N 117.558 117.558 118.794 -1.236 RESID 21 (Q): HA 4.024 4.024 4.267 -0.243 RESID 21 (Q): C 179.122 179.122 178.929 0.193 RESID 21 (Q): CA 59.044 59.044 58.527 0.517 RESID 21 (Q): CB 28.281 28.281 28.467 -0.186 RESID 21 (Q): H 8.379 8.379 7.732 0.647 RESID 22 (R): N 120.355 120.355 119.820 0.535 RESID 22 (R): HA 4.059 4.059 4.132 -0.073 RESID 22 (R): C 178.967 178.967 178.741 0.226 RESID 22 (R): CA 59.416 59.416 59.332 0.084 RESID 22 (R): H 7.859 7.859 7.873 -0.014 RESID 23 (L): N 120.539 120.539 120.496 0.043 RESID 23 (L): HA 4.048 4.048 4.022 0.026 RESID 23 (L): C 178.890 178.890 178.983 -0.093 RESID 23 (L): CA 58.018 58.018 57.771 0.247 RESID 23 (L): CB 41.428 41.428 41.718 -0.290 RESID 23 (L): H 8.332 8.332 7.859 0.473 RESID 24 (E): N 119.377 119.377 118.745 0.632 RESID 24 (E): HA 3.858 3.858 3.921 -0.063 RESID 24 (E): C 178.762 178.762 178.725 0.037 RESID 24 (E): CA 59.962 59.962 59.499 0.463 RESID 24 (E): H 8.296 8.296 8.334 -0.038 RESID 25 (K): N 118.971 118.971 119.469 -0.498 RESID 25 (K): HA 4.054 4.054 4.085 -0.030 RESID 25 (K): C 178.402 178.402 178.915 -0.513 RESID 25 (K): CA 59.370 59.370 59.176 0.194 RESID 25 (K): CB 32.595 32.595 32.355 0.240 RESID 25 (K): H 7.637 7.637 7.495 0.142 RESID 26 (M): N 117.688 117.688 118.850 -1.162 RESID 26 (M): HA 4.199 4.199 4.364 -0.165 RESID 26 (M): C 178.222 178.222 178.944 -0.722 RESID 26 (M): CA 58.414 58.414 58.725 -0.311 RESID 26 (M): CB 33.182 33.182 31.640 1.542 RESID 26 (M): H 7.953 7.953 8.164 -0.211 RESID 27 (C): N 117.669 117.669 117.487 0.182 RESID 27 (C): HA 4.292 4.292 4.449 -0.157 RESID 27 (C): C 176.218 176.218 176.656 -0.438 RESID 27 (C): CA 59.277 59.277 60.950 -1.673 RESID 27 (C): CB 40.302 40.302 26.146 14.156 RESID 27 (C): H 8.264 8.264 7.909 0.355 RESID 28 (K): N 120.893 120.893 119.245 1.648 RESID 28 (K): HA 4.184 4.184 4.192 -0.008 RESID 28 (K): C 177.862 177.862 178.641 -0.779 RESID 28 (K): CA 58.415 58.415 57.965 0.450 RESID 28 (K): CB 33.096 33.096 32.019 1.077 RESID 28 (K): H 7.983 7.983 7.409 0.574 RESID 29 (E): N 117.203 117.203 118.806 -1.603 RESID 29 (E): HA 4.364 4.364 4.195 0.169 RESID 29 (E): C 176.937 176.937 178.088 -1.151 RESID 29 (E): CA 56.783 56.783 58.338 -1.555 RESID 29 (E): CB 30.340 30.340 30.077 0.263 RESID 29 (E): H 8.110 8.110 8.076 0.034 RESID 30 (G): N 109.260 109.260 106.148 3.112 RESID 30 (G): C 174.162 174.162 174.180 -0.018 RESID 30 (G): CA 45.496 45.496 45.078 0.417 RESID 30 (G): H 7.990 7.990 8.078 -0.088 RESID 31 (T): N 113.648 113.648 111.975 1.673 RESID 31 (T): HA 4.594 4.594 4.622 -0.028 RESID 31 (T): C 175.035 175.035 175.672 -0.637 RESID 31 (T): CA 60.974 60.974 60.426 0.548 RESID 31 (T): CB 70.524 70.524 71.654 -1.130 RESID 31 (T): H 8.257 8.257 7.983 0.274 RESID 32 (S): N 118.066 118.066 116.289 1.777 RESID 32 (S): HA 4.360 4.360 4.231 0.129 RESID 32 (S): C 175.472 175.472 175.888 -0.416 RESID 32 (S): CA 59.857 59.857 60.924 -1.067 RESID 32 (S): CB 63.485 63.485 62.922 0.563 RESID 32 (S): H 8.633 8.633 8.828 -0.195 RESID 33 (E): N 122.577 122.577 122.526 0.051 RESID 33 (E): HA 4.209 4.209 4.076 0.133 RESID 33 (E): C 177.528 177.528 178.413 -0.885 RESID 33 (E): CA 58.406 58.406 58.987 -0.582 RESID 33 (E): CB 29.788 29.788 28.608 1.179 RESID 33 (E): H 8.532 8.532 8.277 0.255 RESID 34 (D): N 120.121 120.121 120.371 -0.250 RESID 34 (D): HA 4.487 4.487 4.378 0.109 RESID 34 (D): C 177.605 177.605 178.268 -0.663 RESID 34 (D): CA 55.826 55.826 57.450 -1.624 RESID 34 (D): CB 40.979 40.979 40.587 0.392 RESID 34 (D): H 8.122 8.122 7.931 0.191 RESID 35 (A): N 123.997 123.997 122.573 1.424 RESID 35 (A): HA 4.009 4.009 3.946 0.063 RESID 35 (A): C 178.890 178.890 179.277 -0.387 RESID 35 (A): CA 55.190 55.190 55.380 -0.190 RESID 35 (A): CB 18.819 18.819 18.611 0.207 RESID 35 (A): H 8.107 8.107 7.589 0.518 RESID 36 (E): N 117.393 117.393 117.603 -0.210 RESID 36 (E): HA 3.917 3.917 3.926 -0.009 RESID 36 (E): C 178.505 178.505 178.569 -0.064 RESID 36 (E): CA 59.356 59.356 58.640 0.716 RESID 36 (E): H 8.353 8.353 7.969 0.384 RESID 37 (R): N 118.853 118.853 121.648 -2.795 RESID 37 (R): HA 4.030 4.030 4.102 -0.072 RESID 37 (R): C 178.556 178.556 178.274 0.282 RESID 37 (R): CA 58.705 58.705 58.431 0.274 RESID 37 (R): CB 30.225 30.225 29.747 0.478 RESID 37 (R): H 7.779 7.779 7.925 -0.146 RESID 38 (M): N 118.299 118.299 115.285 3.014 RESID 38 (M): HA 4.231 4.231 4.613 -0.382 RESID 38 (M): C 177.811 177.811 178.471 -0.660 RESID 38 (M): CA 57.445 57.445 56.995 0.450 RESID 38 (M): CB 32.313 32.313 32.547 -0.235 RESID 38 (M): H 7.960 7.960 7.982 -0.022 RESID 39 (A): N 121.698 121.698 123.242 -1.544 RESID 39 (A): HA 4.063 4.063 4.121 -0.058 RESID 39 (A): C 178.813 178.813 179.805 -0.992 RESID 39 (A): CA 54.480 54.480 54.880 -0.400 RESID 39 (A): CB 18.610 18.610 18.523 0.087 RESID 39 (A): H 8.125 8.125 8.038 0.087 RESID 40 (R): N 116.657 116.657 117.208 -0.551 RESID 40 (R): HA 4.174 4.174 4.167 0.007 RESID 40 (R): C 177.220 177.220 176.095 1.125 RESID 40 (R): CA 57.811 57.811 57.808 0.003 RESID 40 (R): CB 30.121 30.121 30.297 -0.176 RESID 40 (R): H 7.738 7.738 7.867 -0.129 RESID 41 (N): N 116.193 116.193 113.571 2.622 RESID 41 (N): HA 4.734 4.734 4.863 -0.129 RESID 41 (N): C 175.369 175.369 174.789 0.580 RESID 41 (N): CA 53.837 53.837 52.602 1.235 RESID 41 (N): CB 39.136 39.136 38.782 0.354 RESID 41 (N): H 7.896 7.896 7.836 0.060 RESID 42 (C): N 118.352 118.352 120.370 -2.018 RESID 42 (C): HA 4.563 4.563 4.449 0.114 RESID 42 (C): C 174.213 174.213 175.342 -1.129 RESID 42 (C): CA 57.045 57.045 61.103 -4.058 RESID 42 (C): CB 41.719 41.719 27.662 14.057 RESID 42 (C): H 7.997 7.997 7.708 0.289 RESID 43 (E): N 122.347 122.347 118.167 4.180 RESID 43 (E): HA 4.397 4.397 4.478 -0.081 RESID 43 (E): C 175.369 175.369 176.511 -1.142 RESID 43 (E): CA 56.708 56.708 55.895 0.813 RESID 43 (E): H 8.307 8.307 8.507 -0.200 N HA C CA CB H RESID 3 (C): -4.663 0.383 0.305 -2.475 13.454 0.538 RESID 4 (E): 0.087 -0.013 0.447 0.309 ----- 0.277 RESID 5 (D): -1.016 0.096 -0.256 -1.245 -0.057 0.282 RESID 6 (L): 0.506 0.053 -0.257 -0.005 -0.110 0.008 RESID 7 (K): -1.003 -0.038 -0.059 0.631 0.071 0.072 RESID 8 (E): -0.134 -0.045 -0.308 0.609 ----- -0.076 RESID 9 (R): -0.086 0.012 0.107 -0.080 0.248 0.086 RESID 10 (L): -1.552 0.075 -1.464 -0.777 -0.035 0.666 RESID 11 (K): 1.401 0.062 -0.282 -0.318 ----- 0.101 RESID 12 (K): -0.505 0.105 -0.283 -0.890 ----- 0.050 RESID 13 (L): 1.541 0.146 0.408 -0.135 0.152 -0.201 RESID 14 (G): 0.506 ----- -0.396 0.613 ----- 0.602 RESID 15 (M): 2.324 -0.255 0.257 0.551 0.680 0.196 RESID 16 (S): 5.422 -0.035 -0.902 -0.757 0.657 0.459 RESID 17 (E): -1.149 -0.020 -0.359 0.104 -0.441 0.017 RESID 18 (E): -1.566 -0.168 0.506 1.113 -0.654 0.195 RESID 19 (C): -0.320 -0.119 -1.156 -2.264 14.082 -0.365 RESID 20 (R): 0.049 -0.181 -0.311 2.066 1.605 0.628 RESID 21 (Q): -1.236 -0.243 0.193 0.517 -0.186 0.647 RESID 22 (R): 0.535 -0.073 0.226 0.084 ----- -0.014 RESID 23 (L): 0.043 0.026 -0.093 0.247 -0.290 0.473 RESID 24 (E): 0.632 -0.063 0.037 0.463 ----- -0.038 RESID 25 (K): -0.498 -0.030 -0.513 0.194 0.240 0.142 RESID 26 (M): -1.162 -0.165 -0.722 -0.311 1.542 -0.211 RESID 27 (C): 0.182 -0.157 -0.438 -1.673 14.156 0.355 RESID 28 (K): 1.648 -0.008 -0.779 0.450 1.077 0.574 RESID 29 (E): -1.603 0.169 -1.151 -1.555 0.263 0.034 RESID 30 (G): 3.112 ----- -0.018 0.417 ----- -0.088 RESID 31 (T): 1.673 -0.028 -0.637 0.548 -1.130 0.274 RESID 32 (S): 1.777 0.129 -0.416 -1.067 0.563 -0.195 RESID 33 (E): 0.051 0.133 -0.885 -0.582 1.179 0.255 RESID 34 (D): -0.250 0.109 -0.663 -1.624 0.392 0.191 RESID 35 (A): 1.424 0.063 -0.387 -0.190 0.207 0.518 RESID 36 (E): -0.210 -0.009 -0.064 0.716 ----- 0.384 RESID 37 (R): -2.795 -0.072 0.282 0.274 0.478 -0.146 RESID 38 (M): 3.014 -0.382 -0.660 0.450 -0.235 -0.022 RESID 39 (A): -1.544 -0.058 -0.992 -0.400 0.087 0.087 RESID 40 (R): -0.551 0.007 1.125 0.003 -0.176 -0.129 RESID 41 (N): 2.622 -0.129 0.580 1.235 0.354 0.060 RESID 42 (C): -2.018 0.114 -1.129 -4.058 14.057 0.289 RESID 43 (E): 4.180 -0.081 -1.142 0.813 ----- -0.200 DATA CS_STAT_INFO N RMS: 1.880 ppm Count: 41 Average Difference: -0.216 +/- 1.891 ppm DATA CS_STAT_INFO HA RMS: 0.146 ppm Count: 44 Average Difference: 0.004 +/- 0.148 ppm DATA CS_STAT_INFO C RMS: 0.654 ppm Count: 42 Average Difference: 0.263 +/- 0.606 ppm DATA CS_STAT_INFO CA RMS: 1.144 ppm Count: 42 Average Difference: 0.151 +/- 1.148 ppm DATA CS_STAT_INFO CB RMS: 4.981 ppm Count: 32 Average Difference: -2.015 +/- 4.628 ppm DATA CS_STAT_INFO HN RMS: 0.317 ppm Count: 41 Average Difference: -0.165 +/- 0.274 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.501 4.501 4.681 -0.180 RESID 2 (P): C 178.016 178.016 176.177 1.839 RESID 2 (P): CA 64.811 64.811 62.565 2.247 RESID 2 (P): CB 32.260 32.260 29.950 2.310 RESID 3 (C): N 117.098 117.098 117.030 0.068 RESID 3 (C): HA 4.510 4.510 4.065 0.445 RESID 3 (C): C 176.295 176.295 176.647 -0.352 RESID 3 (C): CA 57.465 57.465 59.511 -2.046 RESID 3 (C): CB 39.971 39.971 25.447 14.524 RESID 3 (C): H 9.130 9.130 8.347 0.783 RESID 4 (E): N 121.091 121.091 120.334 0.757 RESID 4 (E): HA 4.074 4.074 3.966 0.108 RESID 4 (E): C 178.196 178.196 178.111 0.085 RESID 4 (E): CA 59.542 59.542 59.157 0.385 RESID 4 (E): H 8.177 8.177 8.418 -0.241 RESID 5 (D): N 119.768 119.768 120.919 -1.151 RESID 5 (D): HA 4.461 4.461 4.405 0.056 RESID 5 (D): C 178.273 178.273 178.018 0.255 RESID 5 (D): CA 56.425 56.425 57.480 -1.055 RESID 5 (D): CB 40.172 40.172 40.031 0.141 RESID 5 (D): H 8.064 8.064 8.346 -0.282 RESID 6 (L): N 121.053 121.053 120.518 0.535 RESID 6 (L): HA 4.028 4.028 3.998 0.030 RESID 6 (L): C 177.811 177.811 178.102 -0.291 RESID 6 (L): CA 57.926 57.926 57.781 0.145 RESID 6 (L): CB 41.879 41.879 42.035 -0.156 RESID 6 (L): H 7.785 7.785 7.757 0.028 RESID 7 (K): N 117.877 117.877 118.874 -0.997 RESID 7 (K): HA 3.795 3.795 3.834 -0.039 RESID 7 (K): C 178.710 178.710 178.805 -0.095 RESID 7 (K): CA 60.304 60.304 59.759 0.545 RESID 7 (K): CB 32.284 32.284 32.287 -0.003 RESID 7 (K): H 7.995 7.995 8.117 -0.122 RESID 8 (E): N 117.399 117.399 117.475 -0.076 RESID 8 (E): HA 4.097 4.097 4.145 -0.048 RESID 8 (E): C 178.916 178.916 179.453 -0.537 RESID 8 (E): CA 58.689 58.689 58.394 0.295 RESID 8 (E): H 7.760 7.760 7.631 0.129 RESID 9 (R): N 120.362 120.362 120.111 0.251 RESID 9 (R): HA 4.058 4.058 4.082 -0.024 RESID 9 (R): C 178.967 178.967 178.864 0.103 RESID 9 (R): CA 59.329 59.329 59.110 0.219 RESID 9 (R): CB 30.356 30.356 29.979 0.377 RESID 9 (R): H 7.996 7.996 7.862 0.134 RESID 10 (L): N 117.258 117.258 119.570 -2.312 RESID 10 (L): HA 4.086 4.086 4.037 0.049 RESID 10 (L): C 177.566 177.566 178.860 -1.294 RESID 10 (L): CA 57.122 57.122 58.127 -1.005 RESID 10 (L): CB 41.386 41.386 41.577 -0.191 RESID 10 (L): H 8.341 8.341 7.778 0.563 RESID 11 (K): N 119.034 119.034 116.442 2.592 RESID 11 (K): HA 4.039 4.039 4.107 -0.068 RESID 11 (K): C 178.736 178.736 178.869 -0.133 RESID 11 (K): CA 59.135 59.135 58.602 0.533 RESID 11 (K): H 7.707 7.707 7.613 0.094 RESID 12 (K): N 119.013 119.013 120.111 -1.098 RESID 12 (K): HA 4.188 4.188 4.099 0.089 RESID 12 (K): C 178.960 178.960 179.015 -0.055 RESID 12 (K): CA 57.815 57.815 58.541 -0.726 RESID 12 (K): H 7.709 7.709 7.633 0.076 RESID 13 (L): N 119.078 119.078 117.452 1.626 RESID 13 (L): HA 4.310 4.310 4.181 0.129 RESID 13 (L): C 177.606 177.606 177.176 0.430 RESID 13 (L): CA 55.418 55.418 55.544 -0.126 RESID 13 (L): CB 42.881 42.881 42.604 0.277 RESID 13 (L): H 7.705 7.705 7.929 -0.224 RESID 14 (G): N 108.342 108.342 106.823 1.519 RESID 14 (G): C 174.367 174.367 174.928 -0.561 RESID 14 (G): CA 45.958 45.958 45.319 0.639 RESID 14 (G): H 8.107 8.107 7.391 0.716 RESID 15 (M): N 119.054 119.054 116.828 2.226 RESID 15 (M): HA 4.512 4.512 4.633 -0.121 RESID 15 (M): C 175.916 175.916 175.905 0.011 RESID 15 (M): CA 55.467 55.467 55.995 -0.528 RESID 15 (M): CB 34.560 34.560 33.678 0.882 RESID 15 (M): H 7.686 7.686 7.424 0.262 RESID 16 (S): N 120.057 120.057 115.761 4.296 RESID 16 (S): HA 4.400 4.400 4.503 -0.102 RESID 16 (S): C 174.742 174.742 175.725 -0.983 RESID 16 (S): CA 57.747 57.747 58.965 -1.218 RESID 16 (S): CB 64.785 64.785 64.565 0.220 RESID 16 (S): H 8.948 8.948 8.021 0.927 RESID 17 (E): N 123.142 123.142 123.633 -0.491 RESID 17 (E): HA 3.991 3.991 4.054 -0.063 RESID 17 (E): C 178.556 178.556 177.838 0.718 RESID 17 (E): CA 59.710 59.710 59.771 -0.061 RESID 17 (E): CB 29.226 29.226 29.292 -0.066 RESID 17 (E): H 9.035 9.035 8.883 0.152 RESID 18 (E): N 118.705 118.705 119.308 -0.603 RESID 18 (E): HA 4.029 4.029 4.195 -0.166 RESID 18 (E): C 179.173 179.173 178.032 1.141 RESID 18 (E): CA 59.921 59.921 58.717 1.204 RESID 18 (E): CB 28.980 28.980 29.630 -0.650 RESID 18 (E): H 8.790 8.790 8.450 0.340 RESID 19 (C): N 118.720 118.720 118.392 0.328 RESID 19 (C): HA 4.291 4.291 4.227 0.064 RESID 19 (C): C 176.295 176.295 177.293 -0.998 RESID 19 (C): CA 59.285 59.285 62.656 -3.371 RESID 19 (C): CB 40.375 40.375 26.584 13.791 RESID 19 (C): H 7.875 7.875 7.643 0.232 RESID 20 (R): N 120.027 120.027 118.954 1.073 RESID 20 (R): HA 3.854 3.854 4.048 -0.194 RESID 20 (R): C 178.633 178.633 179.223 -0.590 RESID 20 (R): CA 60.628 60.628 59.062 1.566 RESID 20 (R): CB 29.851 29.851 28.895 0.956 RESID 20 (R): H 8.507 8.507 7.734 0.773 RESID 21 (Q): N 117.558 117.558 118.442 -0.884 RESID 21 (Q): HA 4.024 4.024 4.051 -0.027 RESID 21 (Q): C 179.122 179.122 178.339 0.783 RESID 21 (Q): CA 59.044 59.044 58.648 0.396 RESID 21 (Q): CB 28.281 28.281 28.469 -0.188 RESID 21 (Q): H 8.379 8.379 7.774 0.605 RESID 22 (R): N 120.355 120.355 119.362 0.993 RESID 22 (R): HA 4.059 4.059 4.213 -0.154 RESID 22 (R): C 178.967 178.967 178.599 0.368 RESID 22 (R): CA 59.416 59.416 58.297 1.119 RESID 22 (R): H 7.859 7.859 7.574 0.284 RESID 23 (L): N 120.539 120.539 120.198 0.341 RESID 23 (L): HA 4.048 4.048 4.040 0.008 RESID 23 (L): C 178.890 178.890 178.604 0.286 RESID 23 (L): CA 58.018 58.018 57.787 0.231 RESID 23 (L): CB 41.428 41.428 41.472 -0.044 RESID 23 (L): H 8.332 8.332 8.476 -0.144 RESID 24 (E): N 119.377 119.377 118.670 0.707 RESID 24 (E): HA 3.858 3.858 3.991 -0.133 RESID 24 (E): C 178.762 178.762 178.641 0.121 RESID 24 (E): CA 59.962 59.962 59.584 0.378 RESID 24 (E): H 8.296 8.296 8.129 0.167 RESID 25 (K): N 118.971 118.971 119.651 -0.680 RESID 25 (K): HA 4.054 4.054 4.116 -0.062 RESID 25 (K): C 178.402 178.402 178.826 -0.424 RESID 25 (K): CA 59.370 59.370 59.280 0.090 RESID 25 (K): CB 32.595 32.595 32.235 0.360 RESID 25 (K): H 7.637 7.637 7.337 0.300 RESID 26 (M): N 117.688 117.688 118.033 -0.345 RESID 26 (M): HA 4.199 4.199 4.264 -0.065 RESID 26 (M): C 178.222 178.222 178.313 -0.091 RESID 26 (M): CA 58.414 58.414 57.202 1.212 RESID 26 (M): CB 33.182 33.182 31.472 1.710 RESID 26 (M): H 7.953 7.953 8.004 -0.051 RESID 27 (C): N 117.669 117.669 117.571 0.098 RESID 27 (C): HA 4.292 4.292 4.192 0.100 RESID 27 (C): C 176.218 176.218 177.564 -1.346 RESID 27 (C): CA 59.277 59.277 60.945 -1.668 RESID 27 (C): CB 40.302 40.302 26.068 14.234 RESID 27 (C): H 8.264 8.264 7.877 0.387 RESID 28 (K): N 120.893 120.893 119.816 1.077 RESID 28 (K): HA 4.184 4.184 4.170 0.014 RESID 28 (K): C 177.862 177.862 178.187 -0.325 RESID 28 (K): CA 58.415 58.415 58.817 -0.402 RESID 28 (K): CB 33.096 33.096 32.811 0.285 RESID 28 (K): H 7.983 7.983 7.414 0.569 RESID 29 (E): N 117.203 117.203 117.964 -0.761 RESID 29 (E): HA 4.364 4.364 4.316 0.048 RESID 29 (E): C 176.937 176.937 176.119 0.818 RESID 29 (E): CA 56.783 56.783 56.943 -0.160 RESID 29 (E): CB 30.340 30.340 29.935 0.405 RESID 29 (E): H 8.110 8.110 8.014 0.096 RESID 30 (G): N 109.260 109.260 108.989 0.271 RESID 30 (G): C 174.162 174.162 173.260 0.902 RESID 30 (G): CA 45.496 45.496 45.162 0.334 RESID 30 (G): H 7.990 7.990 7.553 0.437 RESID 31 (T): N 113.648 113.648 114.198 -0.550 RESID 31 (T): HA 4.594 4.594 4.715 -0.121 RESID 31 (T): C 175.035 175.035 175.048 -0.013 RESID 31 (T): CA 60.974 60.974 60.612 0.362 RESID 31 (T): CB 70.524 70.524 72.129 -1.605 RESID 31 (T): H 8.257 8.257 8.118 0.139 RESID 32 (S): N 118.066 118.066 119.065 -0.999 RESID 32 (S): HA 4.360 4.360 4.190 0.170 RESID 32 (S): C 175.472 175.472 176.148 -0.676 RESID 32 (S): CA 59.857 59.857 61.592 -1.735 RESID 32 (S): CB 63.485 63.485 63.379 0.106 RESID 32 (S): H 8.633 8.633 8.803 -0.170 RESID 33 (E): N 122.577 122.577 121.509 1.068 RESID 33 (E): HA 4.209 4.209 4.195 0.014 RESID 33 (E): C 177.528 177.528 177.854 -0.326 RESID 33 (E): CA 58.406 58.406 59.261 -0.855 RESID 33 (E): CB 29.788 29.788 29.162 0.626 RESID 33 (E): H 8.532 8.532 8.545 -0.013 RESID 34 (D): N 120.121 120.121 119.793 0.328 RESID 34 (D): HA 4.487 4.487 4.468 0.019 RESID 34 (D): C 177.605 177.605 177.828 -0.223 RESID 34 (D): CA 55.826 55.826 56.909 -1.083 RESID 34 (D): CB 40.979 40.979 40.926 0.053 RESID 34 (D): H 8.122 8.122 7.646 0.476 RESID 35 (A): N 123.997 123.997 121.605 2.392 RESID 35 (A): HA 4.009 4.009 4.051 -0.042 RESID 35 (A): C 178.890 178.890 179.781 -0.891 RESID 35 (A): CA 55.190 55.190 55.037 0.153 RESID 35 (A): CB 18.819 18.819 18.454 0.365 RESID 35 (A): H 8.107 8.107 7.791 0.316 RESID 36 (E): N 117.393 117.393 117.287 0.106 RESID 36 (E): HA 3.917 3.917 3.992 -0.075 RESID 36 (E): C 178.505 178.505 178.226 0.279 RESID 36 (E): CA 59.356 59.356 58.563 0.793 RESID 36 (E): H 8.353 8.353 8.384 -0.031 RESID 37 (R): N 118.853 118.853 120.761 -1.908 RESID 37 (R): HA 4.030 4.030 4.113 -0.083 RESID 37 (R): C 178.556 178.556 178.173 0.383 RESID 37 (R): CA 58.705 58.705 58.862 -0.157 RESID 37 (R): CB 30.225 30.225 30.056 0.169 RESID 37 (R): H 7.779 7.779 7.402 0.377 RESID 38 (M): N 118.299 118.299 115.698 2.601 RESID 38 (M): HA 4.231 4.231 4.335 -0.104 RESID 38 (M): C 177.811 177.811 178.740 -0.929 RESID 38 (M): CA 57.445 57.445 56.951 0.494 RESID 38 (M): CB 32.313 32.313 31.891 0.422 RESID 38 (M): H 7.960 7.960 7.906 0.054 RESID 39 (A): N 121.698 121.698 123.228 -1.530 RESID 39 (A): HA 4.063 4.063 4.047 0.016 RESID 39 (A): C 178.813 178.813 178.796 0.017 RESID 39 (A): CA 54.480 54.480 54.866 -0.386 RESID 39 (A): CB 18.610 18.610 18.402 0.208 RESID 39 (A): H 8.125 8.125 7.700 0.425 RESID 40 (R): N 116.657 116.657 115.882 0.775 RESID 40 (R): HA 4.174 4.174 4.159 0.015 RESID 40 (R): C 177.220 177.220 176.294 0.926 RESID 40 (R): CA 57.811 57.811 57.330 0.481 RESID 40 (R): CB 30.121 30.121 30.255 -0.134 RESID 40 (R): H 7.738 7.738 8.026 -0.288 RESID 41 (N): N 116.193 116.193 113.273 2.920 RESID 41 (N): HA 4.734 4.734 4.852 -0.118 RESID 41 (N): C 175.369 175.369 174.852 0.517 RESID 41 (N): CA 53.837 53.837 52.989 0.848 RESID 41 (N): CB 39.136 39.136 38.874 0.262 RESID 41 (N): H 7.896 7.896 7.653 0.243 RESID 42 (C): N 118.352 118.352 120.348 -1.996 RESID 42 (C): HA 4.563 4.563 4.498 0.065 RESID 42 (C): C 174.213 174.213 176.261 -2.048 RESID 42 (C): CA 57.045 57.045 61.157 -4.112 RESID 42 (C): CB 41.719 41.719 28.447 13.272 RESID 42 (C): H 7.997 7.997 8.281 -0.284 RESID 43 (E): N 122.347 122.347 120.180 2.167 RESID 43 (E): HA 4.397 4.397 4.352 0.045 RESID 43 (E): C 175.369 175.369 177.372 -2.003 RESID 43 (E): CA 56.708 56.708 56.621 0.087 RESID 43 (E): H 8.307 8.307 8.049 0.258 N HA C CA CB H RESID 3 (C): 0.068 0.445 -0.352 -2.046 14.524 0.783 RESID 4 (E): 0.757 0.108 0.085 0.385 ----- -0.241 RESID 5 (D): -1.151 0.056 0.255 -1.055 0.141 -0.282 RESID 6 (L): 0.535 0.030 -0.291 0.145 -0.156 0.028 RESID 7 (K): -0.997 -0.039 -0.095 0.545 -0.003 -0.122 RESID 8 (E): -0.076 -0.048 -0.537 0.295 ----- 0.129 RESID 9 (R): 0.251 -0.024 0.103 0.219 0.377 0.134 RESID 10 (L): -2.312 0.049 -1.294 -1.005 -0.191 0.563 RESID 11 (K): 2.592 -0.068 -0.133 0.533 ----- 0.094 RESID 12 (K): -1.098 0.089 -0.055 -0.726 ----- 0.076 RESID 13 (L): 1.626 0.129 0.430 -0.126 0.277 -0.224 RESID 14 (G): 1.519 ----- -0.561 0.639 ----- 0.716 RESID 15 (M): 2.226 -0.121 0.011 -0.528 0.882 0.262 RESID 16 (S): 4.296 -0.102 -0.983 -1.218 0.220 0.927 RESID 17 (E): -0.491 -0.063 0.718 -0.061 -0.066 0.152 RESID 18 (E): -0.603 -0.166 1.141 1.204 -0.650 0.340 RESID 19 (C): 0.328 0.064 -0.998 -3.371 13.791 0.232 RESID 20 (R): 1.073 -0.194 -0.590 1.566 0.956 0.773 RESID 21 (Q): -0.884 -0.027 0.783 0.396 -0.188 0.605 RESID 22 (R): 0.993 -0.154 0.368 1.119 ----- 0.284 RESID 23 (L): 0.341 0.008 0.286 0.231 -0.044 -0.144 RESID 24 (E): 0.707 -0.133 0.121 0.378 ----- 0.167 RESID 25 (K): -0.680 -0.062 -0.424 0.090 0.360 0.300 RESID 26 (M): -0.345 -0.065 -0.091 1.212 1.710 -0.051 RESID 27 (C): 0.098 0.100 -1.346 -1.668 14.234 0.387 RESID 28 (K): 1.077 0.014 -0.325 -0.402 0.285 0.569 RESID 29 (E): -0.761 0.048 0.818 -0.160 0.405 0.096 RESID 30 (G): 0.271 ----- 0.902 0.334 ----- 0.437 RESID 31 (T): -0.550 -0.121 -0.013 0.362 -1.605 0.139 RESID 32 (S): -0.999 0.170 -0.676 -1.735 0.106 -0.170 RESID 33 (E): 1.068 0.014 -0.326 -0.855 0.626 -0.013 RESID 34 (D): 0.328 0.019 -0.223 -1.083 0.053 0.476 RESID 35 (A): 2.392 -0.042 -0.891 0.153 0.365 0.316 RESID 36 (E): 0.106 -0.075 0.279 0.793 ----- -0.031 RESID 37 (R): -1.908 -0.083 0.383 -0.157 0.169 0.377 RESID 38 (M): 2.601 -0.104 -0.929 0.494 0.422 0.054 RESID 39 (A): -1.530 0.016 0.017 -0.386 0.208 0.425 RESID 40 (R): 0.775 0.015 0.926 0.481 -0.134 -0.288 RESID 41 (N): 2.920 -0.118 0.517 0.848 0.262 0.243 RESID 42 (C): -1.996 0.065 -2.048 -4.112 13.272 -0.284 RESID 43 (E): 2.167 0.045 -2.003 0.087 ----- 0.258 DATA CS_STAT_INFO N RMS: 1.485 ppm Count: 41 Average Difference: -0.359 +/- 1.458 ppm DATA CS_STAT_INFO HA RMS: 0.124 ppm Count: 44 Average Difference: 0.009 +/- 0.125 ppm DATA CS_STAT_INFO C RMS: 0.795 ppm Count: 42 Average Difference: 0.124 +/- 0.795 ppm DATA CS_STAT_INFO CA RMS: 1.199 ppm Count: 42 Average Difference: 0.141 +/- 1.205 ppm DATA CS_STAT_INFO CB RMS: 4.983 ppm Count: 32 Average Difference: -1.966 +/- 4.652 ppm DATA CS_STAT_INFO HN RMS: 0.372 ppm Count: 41 Average Difference: -0.207 +/- 0.313 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.501 4.501 4.433 0.068 RESID 2 (P): C 178.016 178.016 176.521 1.495 RESID 2 (P): CA 64.811 64.811 63.511 1.300 RESID 2 (P): CB 32.260 32.260 29.982 2.278 RESID 3 (C): N 117.098 117.098 118.506 -1.408 RESID 3 (C): HA 4.510 4.510 4.078 0.432 RESID 3 (C): C 176.295 176.295 176.288 0.007 RESID 3 (C): CA 57.465 57.465 59.698 -2.233 RESID 3 (C): CB 39.971 39.971 24.838 15.133 RESID 3 (C): H 9.130 9.130 8.586 0.544 RESID 4 (E): N 121.091 121.091 121.251 -0.160 RESID 4 (E): HA 4.074 4.074 4.004 0.070 RESID 4 (E): C 178.196 178.196 177.693 0.503 RESID 4 (E): CA 59.542 59.542 59.479 0.063 RESID 4 (E): H 8.177 8.177 7.769 0.408 RESID 5 (D): N 119.768 119.768 120.849 -1.081 RESID 5 (D): HA 4.461 4.461 4.325 0.136 RESID 5 (D): C 178.273 178.273 178.706 -0.433 RESID 5 (D): CA 56.425 56.425 57.828 -1.403 RESID 5 (D): CB 40.172 40.172 40.199 -0.027 RESID 5 (D): H 8.064 8.064 7.709 0.355 RESID 6 (L): N 121.053 121.053 120.045 1.008 RESID 6 (L): HA 4.028 4.028 4.016 0.012 RESID 6 (L): C 177.811 177.811 178.162 -0.351 RESID 6 (L): CA 57.926 57.926 57.800 0.126 RESID 6 (L): CB 41.879 41.879 42.038 -0.159 RESID 6 (L): H 7.785 7.785 7.966 -0.181 RESID 7 (K): N 117.877 117.877 118.979 -1.102 RESID 7 (K): HA 3.795 3.795 3.914 -0.119 RESID 7 (K): C 178.710 178.710 178.738 -0.028 RESID 7 (K): CA 60.304 60.304 59.527 0.777 RESID 7 (K): CB 32.284 32.284 32.172 0.112 RESID 7 (K): H 7.995 7.995 7.846 0.149 RESID 8 (E): N 117.399 117.399 118.730 -1.331 RESID 8 (E): HA 4.097 4.097 4.109 -0.012 RESID 8 (E): C 178.916 178.916 179.353 -0.437 RESID 8 (E): CA 58.689 58.689 58.812 -0.123 RESID 8 (E): H 7.760 7.760 8.238 -0.478 RESID 9 (R): N 120.362 120.362 119.997 0.365 RESID 9 (R): HA 4.058 4.058 4.115 -0.057 RESID 9 (R): C 178.967 178.967 178.952 0.015 RESID 9 (R): CA 59.329 59.329 59.080 0.249 RESID 9 (R): CB 30.356 30.356 30.097 0.259 RESID 9 (R): H 7.996 7.996 7.864 0.132 RESID 10 (L): N 117.258 117.258 119.580 -2.322 RESID 10 (L): HA 4.086 4.086 4.033 0.053 RESID 10 (L): C 177.566 177.566 178.496 -0.930 RESID 10 (L): CA 57.122 57.122 57.854 -0.732 RESID 10 (L): CB 41.386 41.386 41.572 -0.185 RESID 10 (L): H 8.341 8.341 8.031 0.310 RESID 11 (K): N 119.034 119.034 117.116 1.918 RESID 11 (K): HA 4.039 4.039 4.006 0.033 RESID 11 (K): C 178.736 178.736 178.408 0.328 RESID 11 (K): CA 59.135 59.135 58.906 0.229 RESID 11 (K): H 7.707 7.707 7.647 0.060 RESID 12 (K): N 119.013 119.013 119.208 -0.195 RESID 12 (K): HA 4.188 4.188 4.101 0.087 RESID 12 (K): C 178.960 178.960 179.087 -0.127 RESID 12 (K): CA 57.815 57.815 58.223 -0.408 RESID 12 (K): H 7.709 7.709 7.785 -0.076 RESID 13 (L): N 119.078 119.078 115.483 3.595 RESID 13 (L): HA 4.310 4.310 4.275 0.035 RESID 13 (L): C 177.606 177.606 177.235 0.371 RESID 13 (L): CA 55.418 55.418 55.013 0.405 RESID 13 (L): CB 42.881 42.881 42.746 0.135 RESID 13 (L): H 7.705 7.705 8.096 -0.391 RESID 14 (G): N 108.342 108.342 107.211 1.131 RESID 14 (G): C 174.367 174.367 174.994 -0.627 RESID 14 (G): CA 45.958 45.958 45.779 0.179 RESID 14 (G): H 8.107 8.107 7.594 0.513 RESID 15 (M): N 119.054 119.054 114.711 4.343 RESID 15 (M): HA 4.512 4.512 4.805 -0.293 RESID 15 (M): C 175.916 175.916 176.962 -1.046 RESID 15 (M): CA 55.467 55.467 55.781 -0.314 RESID 15 (M): CB 34.560 34.560 33.593 0.968 RESID 15 (M): H 7.686 7.686 7.323 0.363 RESID 16 (S): N 120.057 120.057 116.776 3.281 RESID 16 (S): HA 4.400 4.400 4.378 0.022 RESID 16 (S): C 174.742 174.742 176.238 -1.496 RESID 16 (S): CA 57.747 57.747 59.075 -1.327 RESID 16 (S): CB 64.785 64.785 63.613 1.172 RESID 16 (S): H 8.948 8.948 8.569 0.379 RESID 17 (E): N 123.142 123.142 126.889 -3.747 RESID 17 (E): HA 3.991 3.991 3.908 0.083 RESID 17 (E): C 178.556 178.556 178.467 0.089 RESID 17 (E): CA 59.710 59.710 60.266 -0.556 RESID 17 (E): CB 29.226 29.226 29.635 -0.409 RESID 17 (E): H 9.035 9.035 8.932 0.103 RESID 18 (E): N 118.705 118.705 119.560 -0.855 RESID 18 (E): HA 4.029 4.029 4.323 -0.294 RESID 18 (E): C 179.173 179.173 178.679 0.494 RESID 18 (E): CA 59.921 59.921 59.101 0.820 RESID 18 (E): CB 28.980 28.980 29.393 -0.413 RESID 18 (E): H 8.790 8.790 8.698 0.092 RESID 19 (C): N 118.720 118.720 118.676 0.044 RESID 19 (C): HA 4.291 4.291 4.167 0.124 RESID 19 (C): C 176.295 176.295 177.280 -0.985 RESID 19 (C): CA 59.285 59.285 63.513 -4.228 RESID 19 (C): CB 40.375 40.375 26.485 13.890 RESID 19 (C): H 7.875 7.875 7.820 0.055 RESID 20 (R): N 120.027 120.027 119.160 0.867 RESID 20 (R): HA 3.854 3.854 4.042 -0.188 RESID 20 (R): C 178.633 178.633 179.099 -0.466 RESID 20 (R): CA 60.628 60.628 59.225 1.403 RESID 20 (R): CB 29.851 29.851 29.193 0.658 RESID 20 (R): H 8.507 8.507 7.746 0.761 RESID 21 (Q): N 117.558 117.558 118.935 -1.377 RESID 21 (Q): HA 4.024 4.024 3.991 0.033 RESID 21 (Q): C 179.122 179.122 178.359 0.763 RESID 21 (Q): CA 59.044 59.044 58.921 0.123 RESID 21 (Q): CB 28.281 28.281 28.326 -0.045 RESID 21 (Q): H 8.379 8.379 7.993 0.386 RESID 22 (R): N 120.355 120.355 119.440 0.915 RESID 22 (R): HA 4.059 4.059 4.131 -0.072 RESID 22 (R): C 178.967 178.967 178.982 -0.015 RESID 22 (R): CA 59.416 59.416 59.364 0.052 RESID 22 (R): H 7.859 7.859 7.665 0.195 RESID 23 (L): N 120.539 120.539 120.031 0.508 RESID 23 (L): HA 4.048 4.048 4.038 0.010 RESID 23 (L): C 178.890 178.890 178.741 0.149 RESID 23 (L): CA 58.018 58.018 57.953 0.065 RESID 23 (L): CB 41.428 41.428 41.613 -0.185 RESID 23 (L): H 8.332 8.332 8.447 -0.115 RESID 24 (E): N 119.377 119.377 119.127 0.250 RESID 24 (E): HA 3.858 3.858 3.992 -0.134 RESID 24 (E): C 178.762 178.762 178.699 0.063 RESID 24 (E): CA 59.962 59.962 59.625 0.337 RESID 24 (E): H 8.296 8.296 8.272 0.024 RESID 25 (K): N 118.971 118.971 119.542 -0.571 RESID 25 (K): HA 4.054 4.054 4.142 -0.088 RESID 25 (K): C 178.402 178.402 178.956 -0.554 RESID 25 (K): CA 59.370 59.370 59.025 0.345 RESID 25 (K): CB 32.595 32.595 32.409 0.186 RESID 25 (K): H 7.637 7.637 7.355 0.282 RESID 26 (M): N 117.688 117.688 118.762 -1.074 RESID 26 (M): HA 4.199 4.199 4.442 -0.243 RESID 26 (M): C 178.222 178.222 178.395 -0.173 RESID 26 (M): CA 58.414 58.414 58.872 -0.458 RESID 26 (M): CB 33.182 33.182 32.578 0.605 RESID 26 (M): H 7.953 7.953 8.359 -0.406 RESID 27 (C): N 117.669 117.669 117.010 0.659 RESID 27 (C): HA 4.292 4.292 4.261 0.031 RESID 27 (C): C 176.218 176.218 176.724 -0.506 RESID 27 (C): CA 59.277 59.277 61.119 -1.842 RESID 27 (C): CB 40.302 40.302 26.269 14.033 RESID 27 (C): H 8.264 8.264 7.923 0.341 RESID 28 (K): N 120.893 120.893 119.038 1.855 RESID 28 (K): HA 4.184 4.184 4.147 0.037 RESID 28 (K): C 177.862 177.862 178.741 -0.879 RESID 28 (K): CA 58.415 58.415 58.653 -0.238 RESID 28 (K): CB 33.096 33.096 32.710 0.386 RESID 28 (K): H 7.983 7.983 7.577 0.406 RESID 29 (E): N 117.203 117.203 117.952 -0.749 RESID 29 (E): HA 4.364 4.364 4.260 0.104 RESID 29 (E): C 176.937 176.937 177.016 -0.079 RESID 29 (E): CA 56.783 56.783 57.477 -0.695 RESID 29 (E): CB 30.340 30.340 29.592 0.748 RESID 29 (E): H 8.110 8.110 8.018 0.092 RESID 30 (G): N 109.260 109.260 108.672 0.588 RESID 30 (G): C 174.162 174.162 173.818 0.344 RESID 30 (G): CA 45.496 45.496 44.834 0.662 RESID 30 (G): H 7.990 7.990 7.813 0.177 RESID 31 (T): N 113.648 113.648 111.943 1.705 RESID 31 (T): HA 4.594 4.594 4.646 -0.052 RESID 31 (T): C 175.035 175.035 175.205 -0.170 RESID 31 (T): CA 60.974 60.974 60.137 0.837 RESID 31 (T): CB 70.524 70.524 72.120 -1.596 RESID 31 (T): H 8.257 8.257 7.754 0.503 RESID 32 (S): N 118.066 118.066 118.503 -0.437 RESID 32 (S): HA 4.360 4.360 4.101 0.259 RESID 32 (S): C 175.472 175.472 176.304 -0.832 RESID 32 (S): CA 59.857 59.857 62.091 -2.234 RESID 32 (S): CB 63.485 63.485 63.150 0.335 RESID 32 (S): H 8.633 8.633 8.774 -0.141 RESID 33 (E): N 122.577 122.577 120.650 1.927 RESID 33 (E): HA 4.209 4.209 4.189 0.020 RESID 33 (E): C 177.528 177.528 178.118 -0.590 RESID 33 (E): CA 58.406 58.406 58.894 -0.488 RESID 33 (E): CB 29.788 29.788 28.710 1.078 RESID 33 (E): H 8.532 8.532 8.511 0.021 RESID 34 (D): N 120.121 120.121 120.639 -0.518 RESID 34 (D): HA 4.487 4.487 4.433 0.054 RESID 34 (D): C 177.605 177.605 177.888 -0.283 RESID 34 (D): CA 55.826 55.826 56.742 -0.916 RESID 34 (D): CB 40.979 40.979 41.147 -0.168 RESID 34 (D): H 8.122 8.122 7.570 0.552 RESID 35 (A): N 123.997 123.997 122.696 1.301 RESID 35 (A): HA 4.009 4.009 4.026 -0.017 RESID 35 (A): C 178.890 178.890 179.399 -0.509 RESID 35 (A): CA 55.190 55.190 54.984 0.206 RESID 35 (A): CB 18.819 18.819 18.710 0.109 RESID 35 (A): H 8.107 8.107 7.557 0.550 RESID 36 (E): N 117.393 117.393 116.999 0.394 RESID 36 (E): HA 3.917 3.917 3.924 -0.007 RESID 36 (E): C 178.505 178.505 178.623 -0.118 RESID 36 (E): CA 59.356 59.356 58.727 0.629 RESID 36 (E): H 8.353 8.353 8.292 0.061 RESID 37 (R): N 118.853 118.853 120.771 -1.918 RESID 37 (R): HA 4.030 4.030 4.155 -0.125 RESID 37 (R): C 178.556 178.556 178.706 -0.150 RESID 37 (R): CA 58.705 58.705 58.257 0.448 RESID 37 (R): CB 30.225 30.225 29.920 0.305 RESID 37 (R): H 7.779 7.779 7.410 0.369 RESID 38 (M): N 118.299 118.299 117.089 1.210 RESID 38 (M): HA 4.231 4.231 4.337 -0.106 RESID 38 (M): C 177.811 177.811 178.418 -0.607 RESID 38 (M): CA 57.445 57.445 56.657 0.788 RESID 38 (M): CB 32.313 32.313 31.492 0.821 RESID 38 (M): H 7.960 7.960 8.089 -0.129 RESID 39 (A): N 121.698 121.698 122.842 -1.144 RESID 39 (A): HA 4.063 4.063 4.065 -0.002 RESID 39 (A): C 178.813 178.813 179.435 -0.622 RESID 39 (A): CA 54.480 54.480 55.417 -0.937 RESID 39 (A): CB 18.610 18.610 18.363 0.247 RESID 39 (A): H 8.125 8.125 8.022 0.103 RESID 40 (R): N 116.657 116.657 117.291 -0.634 RESID 40 (R): HA 4.174 4.174 4.056 0.118 RESID 40 (R): C 177.220 177.220 178.043 -0.823 RESID 40 (R): CA 57.811 57.811 58.726 -0.915 RESID 40 (R): CB 30.121 30.121 29.869 0.252 RESID 40 (R): H 7.738 7.738 7.653 0.085 RESID 41 (N): N 116.193 116.193 116.031 0.162 RESID 41 (N): HA 4.734 4.734 4.716 0.018 RESID 41 (N): C 175.369 175.369 176.640 -1.271 RESID 41 (N): CA 53.837 53.837 55.189 -1.352 RESID 41 (N): CB 39.136 39.136 39.073 0.063 RESID 41 (N): H 7.896 7.896 7.623 0.273 RESID 42 (C): N 118.352 118.352 119.165 -0.813 RESID 42 (C): HA 4.563 4.563 4.242 0.321 RESID 42 (C): C 174.213 174.213 175.087 -0.874 RESID 42 (C): CA 57.045 57.045 60.908 -3.863 RESID 42 (C): CB 41.719 41.719 27.423 14.296 RESID 42 (C): H 7.997 7.997 8.021 -0.024 RESID 43 (E): N 122.347 122.347 117.218 5.129 RESID 43 (E): HA 4.397 4.397 4.309 0.088 RESID 43 (E): C 175.369 175.369 176.243 -0.874 RESID 43 (E): CA 56.708 56.708 56.252 0.456 RESID 43 (E): H 8.307 8.307 8.172 0.135 N HA C CA CB H RESID 3 (C): -1.408 0.432 0.007 -2.233 15.133 0.544 RESID 4 (E): -0.160 0.070 0.503 0.063 ----- 0.408 RESID 5 (D): -1.081 0.136 -0.433 -1.403 -0.027 0.355 RESID 6 (L): 1.008 0.012 -0.351 0.126 -0.159 -0.181 RESID 7 (K): -1.102 -0.119 -0.028 0.777 0.112 0.149 RESID 8 (E): -1.331 -0.012 -0.437 -0.123 ----- -0.478 RESID 9 (R): 0.365 -0.057 0.015 0.249 0.259 0.132 RESID 10 (L): -2.322 0.053 -0.930 -0.732 -0.185 0.310 RESID 11 (K): 1.918 0.033 0.328 0.229 ----- 0.060 RESID 12 (K): -0.195 0.087 -0.127 -0.408 ----- -0.076 RESID 13 (L): 3.595 0.035 0.371 0.405 0.135 -0.391 RESID 14 (G): 1.131 ----- -0.627 0.179 ----- 0.513 RESID 15 (M): 4.343 -0.293 -1.046 -0.314 0.968 0.363 RESID 16 (S): 3.281 0.022 -1.496 -1.327 1.172 0.379 RESID 17 (E): -3.747 0.083 0.089 -0.556 -0.409 0.103 RESID 18 (E): -0.855 -0.294 0.494 0.820 -0.413 0.092 RESID 19 (C): 0.044 0.124 -0.985 -4.228 13.890 0.055 RESID 20 (R): 0.867 -0.188 -0.466 1.403 0.658 0.761 RESID 21 (Q): -1.377 0.033 0.763 0.123 -0.045 0.386 RESID 22 (R): 0.915 -0.072 -0.015 0.052 ----- 0.195 RESID 23 (L): 0.508 0.010 0.149 0.065 -0.185 -0.115 RESID 24 (E): 0.250 -0.134 0.063 0.337 ----- 0.024 RESID 25 (K): -0.571 -0.088 -0.554 0.345 0.186 0.282 RESID 26 (M): -1.074 -0.243 -0.173 -0.458 0.605 -0.406 RESID 27 (C): 0.659 0.031 -0.506 -1.842 14.033 0.341 RESID 28 (K): 1.855 0.037 -0.879 -0.238 0.386 0.406 RESID 29 (E): -0.749 0.104 -0.079 -0.695 0.748 0.092 RESID 30 (G): 0.588 ----- 0.344 0.662 ----- 0.177 RESID 31 (T): 1.705 -0.052 -0.170 0.837 -1.596 0.503 RESID 32 (S): -0.437 0.259 -0.832 -2.234 0.335 -0.141 RESID 33 (E): 1.927 0.020 -0.590 -0.488 1.078 0.021 RESID 34 (D): -0.518 0.054 -0.283 -0.916 -0.168 0.552 RESID 35 (A): 1.301 -0.017 -0.509 0.206 0.109 0.550 RESID 36 (E): 0.394 -0.007 -0.118 0.629 ----- 0.061 RESID 37 (R): -1.918 -0.125 -0.150 0.448 0.305 0.369 RESID 38 (M): 1.210 -0.106 -0.607 0.788 0.821 -0.129 RESID 39 (A): -1.144 -0.002 -0.622 -0.937 0.247 0.103 RESID 40 (R): -0.634 0.118 -0.823 -0.915 0.252 0.085 RESID 41 (N): 0.162 0.018 -1.271 -1.352 0.063 0.273 RESID 42 (C): -0.813 0.321 -0.874 -3.863 14.296 -0.024 RESID 43 (E): 5.129 0.088 -0.874 0.456 ----- 0.135 DATA CS_STAT_INFO N RMS: 1.766 ppm Count: 41 Average Difference: -0.286 +/- 1.764 ppm DATA CS_STAT_INFO HA RMS: 0.166 ppm Count: 44 Average Difference: -0.014 +/- 0.167 ppm DATA CS_STAT_INFO C RMS: 0.644 ppm Count: 42 Average Difference: 0.291 +/- 0.581 ppm DATA CS_STAT_INFO CA RMS: 1.239 ppm Count: 42 Average Difference: 0.352 +/- 1.203 ppm DATA CS_STAT_INFO CB RMS: 5.116 ppm Count: 32 Average Difference: -2.028 +/- 4.772 ppm DATA CS_STAT_INFO HN RMS: 0.320 ppm Count: 41 Average Difference: -0.167 +/- 0.277 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.501 4.501 4.453 0.048 RESID 2 (P): C 178.016 178.016 176.630 1.386 RESID 2 (P): CA 64.811 64.811 64.170 0.641 RESID 2 (P): CB 32.260 32.260 32.580 -0.320 RESID 3 (C): N 117.098 117.098 114.979 2.119 RESID 3 (C): HA 4.510 4.510 4.767 -0.257 RESID 3 (C): C 176.295 176.295 175.333 0.962 RESID 3 (C): CA 57.465 57.465 58.135 -0.670 RESID 3 (C): CB 39.971 39.971 27.571 12.400 RESID 3 (C): H 9.130 9.130 7.984 1.146 RESID 4 (E): N 121.091 121.091 121.910 -0.819 RESID 4 (E): HA 4.074 4.074 4.052 0.022 RESID 4 (E): C 178.196 178.196 177.893 0.303 RESID 4 (E): CA 59.542 59.542 59.054 0.488 RESID 4 (E): H 8.177 8.177 8.956 -0.779 RESID 5 (D): N 119.768 119.768 120.088 -0.320 RESID 5 (D): HA 4.461 4.461 4.406 0.055 RESID 5 (D): C 178.273 178.273 178.378 -0.105 RESID 5 (D): CA 56.425 56.425 57.441 -1.016 RESID 5 (D): CB 40.172 40.172 39.912 0.260 RESID 5 (D): H 8.064 8.064 8.695 -0.631 RESID 6 (L): N 121.053 121.053 120.506 0.547 RESID 6 (L): HA 4.028 4.028 4.065 -0.037 RESID 6 (L): C 177.811 177.811 178.093 -0.282 RESID 6 (L): CA 57.926 57.926 57.610 0.316 RESID 6 (L): CB 41.879 41.879 41.962 -0.083 RESID 6 (L): H 7.785 7.785 7.714 0.071 RESID 7 (K): N 117.877 117.877 119.490 -1.613 RESID 7 (K): HA 3.795 3.795 3.873 -0.078 RESID 7 (K): C 178.710 178.710 178.753 -0.043 RESID 7 (K): CA 60.304 60.304 59.727 0.577 RESID 7 (K): CB 32.284 32.284 32.246 0.038 RESID 7 (K): H 7.995 7.995 8.180 -0.185 RESID 8 (E): N 117.399 117.399 118.334 -0.935 RESID 8 (E): HA 4.097 4.097 4.072 0.025 RESID 8 (E): C 178.916 178.916 179.293 -0.377 RESID 8 (E): CA 58.689 58.689 59.082 -0.393 RESID 8 (E): H 7.760 7.760 7.940 -0.180 RESID 9 (R): N 120.362 120.362 119.697 0.665 RESID 9 (R): HA 4.058 4.058 4.079 -0.021 RESID 9 (R): C 178.967 178.967 179.188 -0.221 RESID 9 (R): CA 59.329 59.329 59.115 0.214 RESID 9 (R): CB 30.356 30.356 30.061 0.295 RESID 9 (R): H 7.996 7.996 7.641 0.355 RESID 10 (L): N 117.258 117.258 119.056 -1.798 RESID 10 (L): HA 4.086 4.086 4.053 0.033 RESID 10 (L): C 177.566 177.566 178.816 -1.250 RESID 10 (L): CA 57.122 57.122 57.738 -0.616 RESID 10 (L): CB 41.386 41.386 41.578 -0.191 RESID 10 (L): H 8.341 8.341 7.749 0.592 RESID 11 (K): N 119.034 119.034 117.737 1.297 RESID 11 (K): HA 4.039 4.039 4.023 0.016 RESID 11 (K): C 178.736 178.736 179.135 -0.399 RESID 11 (K): CA 59.135 59.135 59.384 -0.249 RESID 11 (K): H 7.707 7.707 7.595 0.112 RESID 12 (K): N 119.013 119.013 118.853 0.160 RESID 12 (K): HA 4.188 4.188 4.114 0.074 RESID 12 (K): C 178.960 178.960 179.267 -0.307 RESID 12 (K): CA 57.815 57.815 58.176 -0.361 RESID 12 (K): H 7.709 7.709 7.921 -0.212 RESID 13 (L): N 119.078 119.078 118.276 0.802 RESID 13 (L): HA 4.310 4.310 4.189 0.121 RESID 13 (L): C 177.606 177.606 176.791 0.815 RESID 13 (L): CA 55.418 55.418 54.804 0.614 RESID 13 (L): CB 42.881 42.881 42.693 0.188 RESID 13 (L): H 7.705 7.705 7.529 0.176 RESID 14 (G): N 108.342 108.342 107.468 0.874 RESID 14 (G): C 174.367 174.367 174.930 -0.563 RESID 14 (G): CA 45.958 45.958 45.309 0.650 RESID 14 (G): H 8.107 8.107 7.437 0.670 RESID 15 (M): N 119.054 119.054 116.444 2.610 RESID 15 (M): HA 4.512 4.512 4.577 -0.065 RESID 15 (M): C 175.916 175.916 176.652 -0.736 RESID 15 (M): CA 55.467 55.467 55.853 -0.386 RESID 15 (M): CB 34.560 34.560 33.374 1.186 RESID 15 (M): H 7.686 7.686 7.392 0.294 RESID 16 (S): N 120.057 120.057 115.761 4.296 RESID 16 (S): HA 4.400 4.400 4.357 0.043 RESID 16 (S): C 174.742 174.742 175.640 -0.898 RESID 16 (S): CA 57.747 57.747 58.603 -0.856 RESID 16 (S): CB 64.785 64.785 63.635 1.150 RESID 16 (S): H 8.948 8.948 8.549 0.399 RESID 17 (E): N 123.142 123.142 125.324 -2.182 RESID 17 (E): HA 3.991 3.991 3.944 0.047 RESID 17 (E): C 178.556 178.556 177.989 0.567 RESID 17 (E): CA 59.710 59.710 59.417 0.293 RESID 17 (E): CB 29.226 29.226 29.724 -0.498 RESID 17 (E): H 9.035 9.035 8.892 0.143 RESID 18 (E): N 118.705 118.705 118.772 -0.067 RESID 18 (E): HA 4.029 4.029 4.173 -0.144 RESID 18 (E): C 179.173 179.173 178.145 1.028 RESID 18 (E): CA 59.921 59.921 58.831 1.089 RESID 18 (E): CB 28.980 28.980 29.521 -0.541 RESID 18 (E): H 8.790 8.790 8.393 0.397 RESID 19 (C): N 118.720 118.720 118.306 0.414 RESID 19 (C): HA 4.291 4.291 4.265 0.026 RESID 19 (C): C 176.295 176.295 177.326 -1.031 RESID 19 (C): CA 59.285 59.285 62.467 -3.182 RESID 19 (C): CB 40.375 40.375 26.598 13.777 RESID 19 (C): H 7.875 7.875 7.838 0.037 RESID 20 (R): N 120.027 120.027 119.182 0.845 RESID 20 (R): HA 3.854 3.854 4.037 -0.183 RESID 20 (R): C 178.633 178.633 179.152 -0.519 RESID 20 (R): CA 60.628 60.628 59.177 1.451 RESID 20 (R): CB 29.851 29.851 29.040 0.811 RESID 20 (R): H 8.507 8.507 7.759 0.748 RESID 21 (Q): N 117.558 117.558 118.475 -0.917 RESID 21 (Q): HA 4.024 4.024 4.048 -0.024 RESID 21 (Q): C 179.122 179.122 178.564 0.558 RESID 21 (Q): CA 59.044 59.044 58.739 0.305 RESID 21 (Q): CB 28.281 28.281 28.334 -0.053 RESID 21 (Q): H 8.379 8.379 7.780 0.599 RESID 22 (R): N 120.355 120.355 119.455 0.900 RESID 22 (R): HA 4.059 4.059 4.152 -0.093 RESID 22 (R): C 178.967 178.967 178.691 0.276 RESID 22 (R): CA 59.416 59.416 59.002 0.415 RESID 22 (R): H 7.859 7.859 7.720 0.139 RESID 23 (L): N 120.539 120.539 120.291 0.248 RESID 23 (L): HA 4.048 4.048 4.044 0.004 RESID 23 (L): C 178.890 178.890 178.734 0.156 RESID 23 (L): CA 58.018 58.018 58.049 -0.031 RESID 23 (L): CB 41.428 41.428 41.738 -0.310 RESID 23 (L): H 8.332 8.332 8.351 -0.019 RESID 24 (E): N 119.377 119.377 119.050 0.327 RESID 24 (E): HA 3.858 3.858 3.976 -0.118 RESID 24 (E): C 178.762 178.762 178.816 -0.054 RESID 24 (E): CA 59.962 59.962 59.599 0.363 RESID 24 (E): H 8.296 8.296 8.174 0.122 RESID 25 (K): N 118.971 118.971 119.467 -0.496 RESID 25 (K): HA 4.054 4.054 4.104 -0.050 RESID 25 (K): C 178.402 178.402 179.148 -0.746 RESID 25 (K): CA 59.370 59.370 59.322 0.048 RESID 25 (K): CB 32.595 32.595 32.265 0.330 RESID 25 (K): H 7.637 7.637 7.569 0.068 RESID 26 (M): N 117.688 117.688 117.836 -0.148 RESID 26 (M): HA 4.199 4.199 4.295 -0.096 RESID 26 (M): C 178.222 178.222 178.280 -0.058 RESID 26 (M): CA 58.414 58.414 57.398 1.016 RESID 26 (M): CB 33.182 33.182 31.762 1.420 RESID 26 (M): H 7.953 7.953 8.021 -0.068 RESID 27 (C): N 117.669 117.669 117.133 0.536 RESID 27 (C): HA 4.292 4.292 4.300 -0.008 RESID 27 (C): C 176.218 176.218 176.400 -0.182 RESID 27 (C): CA 59.277 59.277 60.336 -1.059 RESID 27 (C): CB 40.302 40.302 26.351 13.951 RESID 27 (C): H 8.264 8.264 7.869 0.395 RESID 28 (K): N 120.893 120.893 119.092 1.801 RESID 28 (K): HA 4.184 4.184 4.131 0.053 RESID 28 (K): C 177.862 177.862 178.395 -0.533 RESID 28 (K): CA 58.415 58.415 58.603 -0.188 RESID 28 (K): CB 33.096 33.096 32.856 0.240 RESID 28 (K): H 7.983 7.983 7.651 0.332 RESID 29 (E): N 117.203 117.203 118.079 -0.876 RESID 29 (E): HA 4.364 4.364 4.355 0.009 RESID 29 (E): C 176.937 176.937 176.075 0.862 RESID 29 (E): CA 56.783 56.783 56.519 0.264 RESID 29 (E): CB 30.340 30.340 30.019 0.321 RESID 29 (E): H 8.110 8.110 8.078 0.032 RESID 30 (G): N 109.260 109.260 109.152 0.108 RESID 30 (G): C 174.162 174.162 173.263 0.899 RESID 30 (G): CA 45.496 45.496 45.528 -0.032 RESID 30 (G): H 7.990 7.990 7.624 0.366 RESID 31 (T): N 113.648 113.648 113.934 -0.286 RESID 31 (T): HA 4.594 4.594 4.684 -0.090 RESID 31 (T): C 175.035 175.035 175.528 -0.493 RESID 31 (T): CA 60.974 60.974 60.397 0.577 RESID 31 (T): CB 70.524 70.524 71.936 -1.412 RESID 31 (T): H 8.257 8.257 7.916 0.341 RESID 32 (S): N 118.066 118.066 119.569 -1.503 RESID 32 (S): HA 4.360 4.360 4.087 0.273 RESID 32 (S): C 175.472 175.472 176.003 -0.531 RESID 32 (S): CA 59.857 59.857 62.319 -2.462 RESID 32 (S): CB 63.485 63.485 62.982 0.503 RESID 32 (S): H 8.633 8.633 8.956 -0.323 RESID 33 (E): N 122.577 122.577 119.208 3.369 RESID 33 (E): HA 4.209 4.209 4.261 -0.052 RESID 33 (E): C 177.528 177.528 178.478 -0.950 RESID 33 (E): CA 58.406 58.406 58.910 -0.504 RESID 33 (E): CB 29.788 29.788 29.026 0.763 RESID 33 (E): H 8.532 8.532 8.746 -0.214 RESID 34 (D): N 120.121 120.121 120.968 -0.847 RESID 34 (D): HA 4.487 4.487 4.403 0.084 RESID 34 (D): C 177.605 177.605 177.916 -0.311 RESID 34 (D): CA 55.826 55.826 57.044 -1.218 RESID 34 (D): CB 40.979 40.979 40.917 0.062 RESID 34 (D): H 8.122 8.122 7.624 0.498 RESID 35 (A): N 123.997 123.997 121.394 2.603 RESID 35 (A): HA 4.009 4.009 4.119 -0.110 RESID 35 (A): C 178.890 178.890 179.748 -0.858 RESID 35 (A): CA 55.190 55.190 54.941 0.249 RESID 35 (A): CB 18.819 18.819 18.569 0.250 RESID 35 (A): H 8.107 8.107 7.542 0.565 RESID 36 (E): N 117.393 117.393 117.185 0.208 RESID 36 (E): HA 3.917 3.917 4.002 -0.085 RESID 36 (E): C 178.505 178.505 178.673 -0.168 RESID 36 (E): CA 59.356 59.356 58.645 0.711 RESID 36 (E): H 8.353 8.353 8.299 0.054 RESID 37 (R): N 118.853 118.853 120.365 -1.512 RESID 37 (R): HA 4.030 4.030 4.079 -0.049 RESID 37 (R): C 178.556 178.556 179.075 -0.519 RESID 37 (R): CA 58.705 58.705 59.075 -0.370 RESID 37 (R): CB 30.225 30.225 30.198 0.027 RESID 37 (R): H 7.779 7.779 7.551 0.228 RESID 38 (M): N 118.299 118.299 116.799 1.500 RESID 38 (M): HA 4.231 4.231 4.340 -0.109 RESID 38 (M): C 177.811 177.811 178.296 -0.485 RESID 38 (M): CA 57.445 57.445 56.623 0.822 RESID 38 (M): CB 32.313 32.313 31.476 0.837 RESID 38 (M): H 7.960 7.960 7.991 -0.031 RESID 39 (A): N 121.698 121.698 122.623 -0.925 RESID 39 (A): HA 4.063 4.063 4.088 -0.025 RESID 39 (A): C 178.813 178.813 179.034 -0.221 RESID 39 (A): CA 54.480 54.480 55.008 -0.527 RESID 39 (A): CB 18.610 18.610 18.646 -0.036 RESID 39 (A): H 8.125 8.125 7.855 0.270 RESID 40 (R): N 116.657 116.657 116.923 -0.266 RESID 40 (R): HA 4.174 4.174 4.037 0.137 RESID 40 (R): C 177.220 177.220 178.230 -1.010 RESID 40 (R): CA 57.811 57.811 58.877 -1.066 RESID 40 (R): CB 30.121 30.121 29.802 0.319 RESID 40 (R): H 7.738 7.738 7.957 -0.219 RESID 41 (N): N 116.193 116.193 117.618 -1.425 RESID 41 (N): HA 4.734 4.734 4.638 0.096 RESID 41 (N): C 175.369 175.369 176.020 -0.651 RESID 41 (N): CA 53.837 53.837 55.347 -1.510 RESID 41 (N): CB 39.136 39.136 38.837 0.299 RESID 41 (N): H 7.896 7.896 7.894 0.002 RESID 42 (C): N 118.352 118.352 119.475 -1.123 RESID 42 (C): HA 4.563 4.563 4.467 0.096 RESID 42 (C): C 174.213 174.213 174.200 0.013 RESID 42 (C): CA 57.045 57.045 58.823 -1.778 RESID 42 (C): CB 41.719 41.719 25.742 15.977 RESID 42 (C): H 7.997 7.997 7.441 0.556 RESID 43 (E): N 122.347 122.347 117.658 4.689 RESID 43 (E): HA 4.397 4.397 3.939 0.458 RESID 43 (E): C 175.369 175.369 175.829 -0.460 RESID 43 (E): CA 56.708 56.708 57.510 -0.802 RESID 43 (E): H 8.307 8.307 8.040 0.267 N HA C CA CB H RESID 3 (C): 2.119 -0.257 0.962 -0.670 12.400 1.146 RESID 4 (E): -0.819 0.022 0.303 0.488 ----- -0.779 RESID 5 (D): -0.320 0.055 -0.105 -1.016 0.260 -0.631 RESID 6 (L): 0.547 -0.037 -0.282 0.316 -0.083 0.071 RESID 7 (K): -1.613 -0.078 -0.043 0.577 0.038 -0.185 RESID 8 (E): -0.935 0.025 -0.377 -0.393 ----- -0.180 RESID 9 (R): 0.665 -0.021 -0.221 0.214 0.295 0.355 RESID 10 (L): -1.798 0.033 -1.250 -0.616 -0.191 0.592 RESID 11 (K): 1.297 0.016 -0.399 -0.249 ----- 0.112 RESID 12 (K): 0.160 0.074 -0.307 -0.361 ----- -0.212 RESID 13 (L): 0.802 0.121 0.815 0.614 0.188 0.176 RESID 14 (G): 0.874 ----- -0.563 0.650 ----- 0.670 RESID 15 (M): 2.610 -0.065 -0.736 -0.386 1.186 0.294 RESID 16 (S): 4.296 0.043 -0.898 -0.856 1.150 0.399 RESID 17 (E): -2.182 0.047 0.567 0.293 -0.498 0.143 RESID 18 (E): -0.067 -0.144 1.028 1.089 -0.541 0.397 RESID 19 (C): 0.414 0.026 -1.031 -3.182 13.777 0.037 RESID 20 (R): 0.845 -0.183 -0.519 1.451 0.811 0.748 RESID 21 (Q): -0.917 -0.024 0.558 0.305 -0.053 0.599 RESID 22 (R): 0.900 -0.093 0.276 0.415 ----- 0.139 RESID 23 (L): 0.248 0.004 0.156 -0.031 -0.310 -0.019 RESID 24 (E): 0.327 -0.118 -0.054 0.363 ----- 0.122 RESID 25 (K): -0.496 -0.050 -0.746 0.048 0.330 0.068 RESID 26 (M): -0.148 -0.096 -0.058 1.016 1.420 -0.068 RESID 27 (C): 0.536 -0.008 -0.182 -1.059 13.951 0.395 RESID 28 (K): 1.801 0.053 -0.533 -0.188 0.240 0.332 RESID 29 (E): -0.876 0.009 0.862 0.264 0.321 0.032 RESID 30 (G): 0.108 ----- 0.899 -0.032 ----- 0.366 RESID 31 (T): -0.286 -0.090 -0.493 0.577 -1.412 0.341 RESID 32 (S): -1.503 0.273 -0.531 -2.462 0.503 -0.323 RESID 33 (E): 3.369 -0.052 -0.950 -0.504 0.763 -0.214 RESID 34 (D): -0.847 0.084 -0.311 -1.218 0.062 0.498 RESID 35 (A): 2.603 -0.110 -0.858 0.249 0.250 0.565 RESID 36 (E): 0.208 -0.085 -0.168 0.711 ----- 0.054 RESID 37 (R): -1.512 -0.049 -0.519 -0.370 0.027 0.228 RESID 38 (M): 1.500 -0.109 -0.485 0.822 0.837 -0.031 RESID 39 (A): -0.925 -0.025 -0.221 -0.527 -0.036 0.270 RESID 40 (R): -0.266 0.137 -1.010 -1.066 0.319 -0.219 RESID 41 (N): -1.425 0.096 -0.651 -1.510 0.299 0.002 RESID 42 (C): -1.123 0.096 0.013 -1.778 15.977 0.556 RESID 43 (E): 4.689 0.458 -0.460 -0.802 ----- 0.267 DATA CS_STAT_INFO N RMS: 1.601 ppm Count: 41 Average Difference: -0.314 +/- 1.590 ppm DATA CS_STAT_INFO HA RMS: 0.134 ppm Count: 44 Average Difference: -0.006 +/- 0.135 ppm DATA CS_STAT_INFO C RMS: 0.644 ppm Count: 42 Average Difference: 0.170 +/- 0.629 ppm DATA CS_STAT_INFO CA RMS: 0.954 ppm Count: 42 Average Difference: 0.195 +/- 0.945 ppm DATA CS_STAT_INFO CB RMS: 5.012 ppm Count: 32 Average Difference: -1.936 +/- 4.697 ppm DATA CS_STAT_INFO HN RMS: 0.401 ppm Count: 41 Average Difference: -0.173 +/- 0.366 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.501 4.501 4.406 0.095 RESID 2 (P): C 178.016 178.016 176.313 1.703 RESID 2 (P): CA 64.811 64.811 64.528 0.283 RESID 2 (P): CB 32.260 32.260 32.603 -0.344 RESID 3 (C): N 117.098 117.098 113.776 3.322 RESID 3 (C): HA 4.510 4.510 4.787 -0.277 RESID 3 (C): C 176.295 176.295 176.002 0.293 RESID 3 (C): CA 57.465 57.465 59.015 -1.550 RESID 3 (C): CB 39.971 39.971 28.053 11.918 RESID 3 (C): H 9.130 9.130 7.888 1.242 RESID 4 (E): N 121.091 121.091 121.389 -0.298 RESID 4 (E): HA 4.074 4.074 4.104 -0.030 RESID 4 (E): C 178.196 178.196 178.088 0.108 RESID 4 (E): CA 59.542 59.542 59.752 -0.210 RESID 4 (E): H 8.177 8.177 8.835 -0.658 RESID 5 (D): N 119.768 119.768 119.236 0.532 RESID 5 (D): HA 4.461 4.461 4.342 0.119 RESID 5 (D): C 178.273 178.273 178.017 0.256 RESID 5 (D): CA 56.425 56.425 57.102 -0.678 RESID 5 (D): CB 40.172 40.172 40.698 -0.526 RESID 5 (D): H 8.064 8.064 8.004 0.060 RESID 6 (L): N 121.053 121.053 119.750 1.303 RESID 6 (L): HA 4.028 4.028 4.072 -0.044 RESID 6 (L): C 177.811 177.811 178.270 -0.459 RESID 6 (L): CA 57.926 57.926 57.778 0.148 RESID 6 (L): CB 41.879 41.879 41.914 -0.035 RESID 6 (L): H 7.785 7.785 7.672 0.113 RESID 7 (K): N 117.877 117.877 118.736 -0.859 RESID 7 (K): HA 3.795 3.795 3.990 -0.195 RESID 7 (K): C 178.710 178.710 178.738 -0.028 RESID 7 (K): CA 60.304 60.304 59.274 1.030 RESID 7 (K): CB 32.284 32.284 31.742 0.542 RESID 7 (K): H 7.995 7.995 7.951 0.044 RESID 8 (E): N 117.399 117.399 119.079 -1.680 RESID 8 (E): HA 4.097 4.097 4.115 -0.018 RESID 8 (E): C 178.916 178.916 179.007 -0.091 RESID 8 (E): CA 58.689 58.689 59.084 -0.396 RESID 8 (E): H 7.760 7.760 7.761 -0.001 RESID 9 (R): N 120.362 120.362 120.098 0.264 RESID 9 (R): HA 4.058 4.058 4.123 -0.065 RESID 9 (R): C 178.967 178.967 178.868 0.099 RESID 9 (R): CA 59.329 59.329 59.062 0.267 RESID 9 (R): CB 30.356 30.356 30.013 0.343 RESID 9 (R): H 7.996 7.996 7.437 0.559 RESID 10 (L): N 117.258 117.258 118.856 -1.598 RESID 10 (L): HA 4.086 4.086 4.086 0.000 RESID 10 (L): C 177.566 177.566 178.474 -0.908 RESID 10 (L): CA 57.122 57.122 57.796 -0.674 RESID 10 (L): CB 41.386 41.386 41.270 0.116 RESID 10 (L): H 8.341 8.341 7.861 0.480 RESID 11 (K): N 119.034 119.034 118.313 0.721 RESID 11 (K): HA 4.039 4.039 4.036 0.003 RESID 11 (K): C 178.736 178.736 179.065 -0.329 RESID 11 (K): CA 59.135 59.135 59.452 -0.317 RESID 11 (K): H 7.707 7.707 7.447 0.260 RESID 12 (K): N 119.013 119.013 119.852 -0.839 RESID 12 (K): HA 4.188 4.188 4.112 0.076 RESID 12 (K): C 178.960 178.960 179.375 -0.415 RESID 12 (K): CA 57.815 57.815 58.681 -0.866 RESID 12 (K): H 7.709 7.709 7.858 -0.149 RESID 13 (L): N 119.078 119.078 117.277 1.801 RESID 13 (L): HA 4.310 4.310 4.189 0.121 RESID 13 (L): C 177.606 177.606 177.283 0.323 RESID 13 (L): CA 55.418 55.418 55.080 0.338 RESID 13 (L): CB 42.881 42.881 42.529 0.352 RESID 13 (L): H 7.705 7.705 7.908 -0.203 RESID 14 (G): N 108.342 108.342 107.992 0.350 RESID 14 (G): C 174.367 174.367 174.330 0.037 RESID 14 (G): CA 45.958 45.958 45.224 0.734 RESID 14 (G): H 8.107 8.107 7.491 0.616 RESID 15 (M): N 119.054 119.054 117.837 1.217 RESID 15 (M): HA 4.512 4.512 4.772 -0.260 RESID 15 (M): C 175.916 175.916 175.751 0.165 RESID 15 (M): CA 55.467 55.467 54.350 1.117 RESID 15 (M): CB 34.560 34.560 33.959 0.601 RESID 15 (M): H 7.686 7.686 7.632 0.054 RESID 16 (S): N 120.057 120.057 116.325 3.732 RESID 16 (S): HA 4.400 4.400 4.560 -0.160 RESID 16 (S): C 174.742 174.742 175.707 -0.965 RESID 16 (S): CA 57.747 57.747 58.049 -0.302 RESID 16 (S): CB 64.785 64.785 64.050 0.735 RESID 16 (S): H 8.948 8.948 8.565 0.383 RESID 17 (E): N 123.142 123.142 124.047 -0.905 RESID 17 (E): HA 3.991 3.991 3.890 0.101 RESID 17 (E): C 178.556 178.556 178.700 -0.144 RESID 17 (E): CA 59.710 59.710 60.056 -0.346 RESID 17 (E): CB 29.226 29.226 29.558 -0.332 RESID 17 (E): H 9.035 9.035 9.034 0.001 RESID 18 (E): N 118.705 118.705 119.877 -1.172 RESID 18 (E): HA 4.029 4.029 4.287 -0.258 RESID 18 (E): C 179.173 179.173 178.605 0.568 RESID 18 (E): CA 59.921 59.921 59.094 0.827 RESID 18 (E): CB 28.980 28.980 29.364 -0.384 RESID 18 (E): H 8.790 8.790 8.740 0.050 RESID 19 (C): N 118.720 118.720 118.868 -0.148 RESID 19 (C): HA 4.291 4.291 4.148 0.143 RESID 19 (C): C 176.295 176.295 177.296 -1.001 RESID 19 (C): CA 59.285 59.285 62.038 -2.753 RESID 19 (C): CB 40.375 40.375 26.107 14.268 RESID 19 (C): H 7.875 7.875 7.404 0.471 RESID 20 (R): N 120.027 120.027 119.927 0.100 RESID 20 (R): HA 3.854 3.854 3.937 -0.083 RESID 20 (R): C 178.633 178.633 179.305 -0.672 RESID 20 (R): CA 60.628 60.628 59.816 0.812 RESID 20 (R): CB 29.851 29.851 29.840 0.011 RESID 20 (R): H 8.507 8.507 7.762 0.745 RESID 21 (Q): N 117.558 117.558 117.786 -0.228 RESID 21 (Q): HA 4.024 4.024 4.047 -0.023 RESID 21 (Q): C 179.122 179.122 178.309 0.813 RESID 21 (Q): CA 59.044 59.044 58.714 0.330 RESID 21 (Q): CB 28.281 28.281 28.273 0.008 RESID 21 (Q): H 8.379 8.379 7.938 0.441 RESID 22 (R): N 120.355 120.355 118.500 1.855 RESID 22 (R): HA 4.059 4.059 4.059 0.000 RESID 22 (R): C 178.967 178.967 178.290 0.677 RESID 22 (R): CA 59.416 59.416 59.512 -0.096 RESID 22 (R): H 7.859 7.859 7.768 0.091 RESID 23 (L): N 120.539 120.539 119.881 0.658 RESID 23 (L): HA 4.048 4.048 4.079 -0.031 RESID 23 (L): C 178.890 178.890 179.015 -0.125 RESID 23 (L): CA 58.018 58.018 57.622 0.396 RESID 23 (L): CB 41.428 41.428 41.718 -0.289 RESID 23 (L): H 8.332 8.332 7.979 0.353 RESID 24 (E): N 119.377 119.377 119.170 0.207 RESID 24 (E): HA 3.858 3.858 3.900 -0.042 RESID 24 (E): C 178.762 178.762 178.872 -0.110 RESID 24 (E): CA 59.962 59.962 59.594 0.368 RESID 24 (E): H 8.296 8.296 8.345 -0.049 RESID 25 (K): N 118.971 118.971 119.336 -0.365 RESID 25 (K): HA 4.054 4.054 4.073 -0.019 RESID 25 (K): C 178.402 178.402 179.045 -0.643 RESID 25 (K): CA 59.370 59.370 59.087 0.283 RESID 25 (K): CB 32.595 32.595 32.307 0.288 RESID 25 (K): H 7.637 7.637 7.777 -0.140 RESID 26 (M): N 117.688 117.688 118.354 -0.666 RESID 26 (M): HA 4.199 4.199 4.263 -0.064 RESID 26 (M): C 178.222 178.222 178.844 -0.622 RESID 26 (M): CA 58.414 58.414 59.087 -0.673 RESID 26 (M): CB 33.182 33.182 32.533 0.649 RESID 26 (M): H 7.953 7.953 8.199 -0.246 RESID 27 (C): N 117.669 117.669 116.869 0.800 RESID 27 (C): HA 4.292 4.292 4.319 -0.027 RESID 27 (C): C 176.218 176.218 176.013 0.205 RESID 27 (C): CA 59.277 59.277 60.746 -1.469 RESID 27 (C): CB 40.302 40.302 26.358 13.944 RESID 27 (C): H 8.264 8.264 8.098 0.166 RESID 28 (K): N 120.893 120.893 118.233 2.660 RESID 28 (K): HA 4.184 4.184 4.255 -0.071 RESID 28 (K): C 177.862 177.862 178.182 -0.320 RESID 28 (K): CA 58.415 58.415 57.596 0.819 RESID 28 (K): CB 33.096 33.096 32.781 0.315 RESID 28 (K): H 7.983 7.983 7.620 0.363 RESID 29 (E): N 117.203 117.203 117.619 -0.416 RESID 29 (E): HA 4.364 4.364 4.227 0.137 RESID 29 (E): C 176.937 176.937 177.440 -0.503 RESID 29 (E): CA 56.783 56.783 57.978 -1.195 RESID 29 (E): CB 30.340 30.340 30.442 -0.102 RESID 29 (E): H 8.110 8.110 8.265 -0.155 RESID 30 (G): N 109.260 109.260 107.122 2.138 RESID 30 (G): C 174.162 174.162 173.631 0.531 RESID 30 (G): CA 45.496 45.496 45.645 -0.149 RESID 30 (G): H 7.990 7.990 8.150 -0.160 RESID 31 (T): N 113.648 113.648 115.736 -2.088 RESID 31 (T): HA 4.594 4.594 4.822 -0.228 RESID 31 (T): C 175.035 175.035 175.102 -0.067 RESID 31 (T): CA 60.974 60.974 60.831 0.143 RESID 31 (T): CB 70.524 70.524 72.323 -1.798 RESID 31 (T): H 8.257 8.257 7.751 0.506 RESID 32 (S): N 118.066 118.066 118.983 -0.917 RESID 32 (S): HA 4.360 4.360 4.103 0.257 RESID 32 (S): C 175.472 175.472 176.093 -0.621 RESID 32 (S): CA 59.857 59.857 61.513 -1.656 RESID 32 (S): CB 63.485 63.485 63.093 0.393 RESID 32 (S): H 8.633 8.633 8.902 -0.269 RESID 33 (E): N 122.577 122.577 122.829 -0.252 RESID 33 (E): HA 4.209 4.209 3.986 0.223 RESID 33 (E): C 177.528 177.528 178.425 -0.897 RESID 33 (E): CA 58.406 58.406 59.475 -1.069 RESID 33 (E): CB 29.788 29.788 29.201 0.587 RESID 33 (E): H 8.532 8.532 8.615 -0.083 RESID 34 (D): N 120.121 120.121 118.991 1.130 RESID 34 (D): HA 4.487 4.487 4.519 -0.032 RESID 34 (D): C 177.605 177.605 177.723 -0.118 RESID 34 (D): CA 55.826 55.826 57.370 -1.544 RESID 34 (D): CB 40.979 40.979 40.318 0.661 RESID 34 (D): H 8.122 8.122 7.855 0.267 RESID 35 (A): N 123.997 123.997 123.283 0.714 RESID 35 (A): HA 4.009 4.009 4.074 -0.065 RESID 35 (A): C 178.890 178.890 179.084 -0.194 RESID 35 (A): CA 55.190 55.190 55.053 0.137 RESID 35 (A): CB 18.819 18.819 18.600 0.219 RESID 35 (A): H 8.107 8.107 7.395 0.712 RESID 36 (E): N 117.393 117.393 117.386 0.007 RESID 36 (E): HA 3.917 3.917 3.971 -0.054 RESID 36 (E): C 178.505 178.505 178.483 0.022 RESID 36 (E): CA 59.356 59.356 58.653 0.703 RESID 36 (E): H 8.353 8.353 8.333 0.020 RESID 37 (R): N 118.853 118.853 121.157 -2.304 RESID 37 (R): HA 4.030 4.030 4.073 -0.043 RESID 37 (R): C 178.556 178.556 178.959 -0.403 RESID 37 (R): CA 58.705 58.705 59.041 -0.336 RESID 37 (R): CB 30.225 30.225 30.177 0.048 RESID 37 (R): H 7.779 7.779 7.717 0.062 RESID 38 (M): N 118.299 118.299 116.710 1.589 RESID 38 (M): HA 4.231 4.231 4.399 -0.168 RESID 38 (M): C 177.811 177.811 178.143 -0.332 RESID 38 (M): CA 57.445 57.445 56.935 0.510 RESID 38 (M): CB 32.313 32.313 31.868 0.445 RESID 38 (M): H 7.960 7.960 7.994 -0.034 RESID 39 (A): N 121.698 121.698 121.530 0.168 RESID 39 (A): HA 4.063 4.063 4.074 -0.011 RESID 39 (A): C 178.813 178.813 178.949 -0.136 RESID 39 (A): CA 54.480 54.480 54.932 -0.452 RESID 39 (A): CB 18.610 18.610 18.560 0.050 RESID 39 (A): H 8.125 8.125 7.820 0.305 RESID 40 (R): N 116.657 116.657 117.210 -0.553 RESID 40 (R): HA 4.174 4.174 4.291 -0.117 RESID 40 (R): C 177.220 177.220 175.821 1.399 RESID 40 (R): CA 57.811 57.811 56.004 1.807 RESID 40 (R): CB 30.121 30.121 28.966 1.155 RESID 40 (R): H 7.738 7.738 7.907 -0.169 RESID 41 (N): N 116.193 116.193 113.090 3.103 RESID 41 (N): HA 4.734 4.734 4.803 -0.069 RESID 41 (N): C 175.369 175.369 175.310 0.059 RESID 41 (N): CA 53.837 53.837 52.852 0.985 RESID 41 (N): CB 39.136 39.136 38.994 0.142 RESID 41 (N): H 7.896 7.896 7.861 0.035 RESID 42 (C): N 118.352 118.352 121.286 -2.934 RESID 42 (C): HA 4.563 4.563 4.359 0.204 RESID 42 (C): C 174.213 174.213 176.187 -1.974 RESID 42 (C): CA 57.045 57.045 61.322 -4.277 RESID 42 (C): CB 41.719 41.719 27.746 13.973 RESID 42 (C): H 7.997 7.997 7.893 0.104 RESID 43 (E): N 122.347 122.347 119.178 3.169 RESID 43 (E): HA 4.397 4.397 4.377 0.020 RESID 43 (E): C 175.369 175.369 177.183 -1.814 RESID 43 (E): CA 56.708 56.708 56.881 -0.173 RESID 43 (E): H 8.307 8.307 7.878 0.429 N HA C CA CB H RESID 3 (C): 3.322 -0.277 0.293 -1.550 11.918 1.242 RESID 4 (E): -0.298 -0.030 0.108 -0.210 ----- -0.658 RESID 5 (D): 0.532 0.119 0.256 -0.678 -0.526 0.060 RESID 6 (L): 1.303 -0.044 -0.459 0.148 -0.035 0.113 RESID 7 (K): -0.859 -0.195 -0.028 1.030 0.542 0.044 RESID 8 (E): -1.680 -0.018 -0.091 -0.396 ----- -0.001 RESID 9 (R): 0.264 -0.065 0.099 0.267 0.343 0.559 RESID 10 (L): -1.598 0.000 -0.908 -0.674 0.116 0.480 RESID 11 (K): 0.721 0.003 -0.329 -0.317 ----- 0.260 RESID 12 (K): -0.839 0.076 -0.415 -0.866 ----- -0.149 RESID 13 (L): 1.801 0.121 0.323 0.338 0.352 -0.203 RESID 14 (G): 0.350 ----- 0.037 0.734 ----- 0.616 RESID 15 (M): 1.217 -0.260 0.165 1.117 0.601 0.054 RESID 16 (S): 3.732 -0.160 -0.965 -0.302 0.735 0.383 RESID 17 (E): -0.905 0.101 -0.144 -0.346 -0.332 0.001 RESID 18 (E): -1.172 -0.258 0.568 0.827 -0.384 0.050 RESID 19 (C): -0.148 0.143 -1.001 -2.753 14.268 0.471 RESID 20 (R): 0.100 -0.083 -0.672 0.812 0.011 0.745 RESID 21 (Q): -0.228 -0.023 0.813 0.330 0.008 0.441 RESID 22 (R): 1.855 0.000 0.677 -0.096 ----- 0.091 RESID 23 (L): 0.658 -0.031 -0.125 0.396 -0.289 0.353 RESID 24 (E): 0.207 -0.042 -0.110 0.368 ----- -0.049 RESID 25 (K): -0.365 -0.019 -0.643 0.283 0.288 -0.140 RESID 26 (M): -0.666 -0.064 -0.622 -0.673 0.649 -0.246 RESID 27 (C): 0.800 -0.027 0.205 -1.469 13.944 0.166 RESID 28 (K): 2.660 -0.071 -0.320 0.819 0.315 0.363 RESID 29 (E): -0.416 0.137 -0.503 -1.195 -0.102 -0.155 RESID 30 (G): 2.138 ----- 0.531 -0.149 ----- -0.160 RESID 31 (T): -2.088 -0.228 -0.067 0.143 -1.798 0.506 RESID 32 (S): -0.917 0.257 -0.621 -1.656 0.393 -0.269 RESID 33 (E): -0.252 0.223 -0.897 -1.069 0.587 -0.083 RESID 34 (D): 1.130 -0.032 -0.118 -1.544 0.661 0.267 RESID 35 (A): 0.714 -0.065 -0.194 0.137 0.219 0.712 RESID 36 (E): 0.007 -0.054 0.022 0.703 ----- 0.020 RESID 37 (R): -2.304 -0.043 -0.403 -0.336 0.048 0.062 RESID 38 (M): 1.589 -0.168 -0.332 0.510 0.445 -0.034 RESID 39 (A): 0.168 -0.011 -0.136 -0.452 0.050 0.305 RESID 40 (R): -0.553 -0.117 1.399 1.807 1.155 -0.169 RESID 41 (N): 3.103 -0.069 0.059 0.985 0.142 0.035 RESID 42 (C): -2.934 0.204 -1.974 -4.277 13.973 0.104 RESID 43 (E): 3.169 0.020 -1.814 -0.173 ----- 0.429 DATA CS_STAT_INFO N RMS: 1.577 ppm Count: 41 Average Difference: -0.325 +/- 1.563 ppm DATA CS_STAT_INFO HA RMS: 0.139 ppm Count: 44 Average Difference: 0.022 +/- 0.139 ppm DATA CS_STAT_INFO C RMS: 0.700 ppm Count: 42 Average Difference: 0.158 +/- 0.690 ppm DATA CS_STAT_INFO CA RMS: 1.110 ppm Count: 42 Average Difference: 0.218 +/- 1.102 ppm DATA CS_STAT_INFO CB RMS: 4.821 ppm Count: 32 Average Difference: -1.811 +/- 4.540 ppm DATA CS_STAT_INFO HN RMS: 0.377 ppm Count: 41 Average Difference: -0.161 +/- 0.345 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.501 4.501 4.435 0.066 RESID 2 (P): C 178.016 178.016 176.493 1.523 RESID 2 (P): CA 64.811 64.811 63.556 1.254 RESID 2 (P): CB 32.260 32.260 32.395 -0.135 RESID 3 (C): N 117.098 117.098 114.974 2.124 RESID 3 (C): HA 4.510 4.510 4.773 -0.263 RESID 3 (C): C 176.295 176.295 175.149 1.146 RESID 3 (C): CA 57.465 57.465 58.279 -0.814 RESID 3 (C): CB 39.971 39.971 27.264 12.707 RESID 3 (C): H 9.130 9.130 8.039 1.091 RESID 4 (E): N 121.091 121.091 121.307 -0.216 RESID 4 (E): HA 4.074 4.074 3.974 0.101 RESID 4 (E): C 178.196 178.196 177.095 1.101 RESID 4 (E): CA 59.542 59.542 59.236 0.306 RESID 4 (E): H 8.177 8.177 8.848 -0.671 RESID 5 (D): N 119.768 119.768 120.585 -0.817 RESID 5 (D): HA 4.461 4.461 4.383 0.078 RESID 5 (D): C 178.273 178.273 178.482 -0.209 RESID 5 (D): CA 56.425 56.425 57.322 -0.897 RESID 5 (D): CB 40.172 40.172 40.048 0.124 RESID 5 (D): H 8.064 8.064 8.586 -0.522 RESID 6 (L): N 121.053 121.053 120.965 0.088 RESID 6 (L): HA 4.028 4.028 3.985 0.043 RESID 6 (L): C 177.811 177.811 178.073 -0.262 RESID 6 (L): CA 57.926 57.926 58.222 -0.296 RESID 6 (L): CB 41.879 41.879 41.984 -0.105 RESID 6 (L): H 7.785 7.785 7.854 -0.069 RESID 7 (K): N 117.877 117.877 119.037 -1.160 RESID 7 (K): HA 3.795 3.795 3.846 -0.051 RESID 7 (K): C 178.710 178.710 178.729 -0.019 RESID 7 (K): CA 60.304 60.304 59.836 0.468 RESID 7 (K): CB 32.284 32.284 32.309 -0.025 RESID 7 (K): H 7.995 7.995 7.831 0.164 RESID 8 (E): N 117.399 117.399 117.027 0.372 RESID 8 (E): HA 4.097 4.097 4.138 -0.041 RESID 8 (E): C 178.916 178.916 179.551 -0.635 RESID 8 (E): CA 58.689 58.689 58.757 -0.068 RESID 8 (E): H 7.760 7.760 8.005 -0.245 RESID 9 (R): N 120.362 120.362 119.845 0.517 RESID 9 (R): HA 4.058 4.058 4.188 -0.130 RESID 9 (R): C 178.967 178.967 178.813 0.154 RESID 9 (R): CA 59.329 59.329 58.630 0.699 RESID 9 (R): CB 30.356 30.356 30.180 0.176 RESID 9 (R): H 7.996 7.996 7.536 0.460 RESID 10 (L): N 117.258 117.258 119.909 -2.651 RESID 10 (L): HA 4.086 4.086 4.025 0.061 RESID 10 (L): C 177.566 177.566 178.546 -0.980 RESID 10 (L): CA 57.122 57.122 58.001 -0.879 RESID 10 (L): CB 41.386 41.386 41.606 -0.220 RESID 10 (L): H 8.341 8.341 8.123 0.218 RESID 11 (K): N 119.034 119.034 116.068 2.966 RESID 11 (K): HA 4.039 4.039 4.049 -0.010 RESID 11 (K): C 178.736 178.736 178.561 0.175 RESID 11 (K): CA 59.135 59.135 58.927 0.208 RESID 11 (K): H 7.707 7.707 7.904 -0.197 RESID 12 (K): N 119.013 119.013 119.688 -0.675 RESID 12 (K): HA 4.188 4.188 4.120 0.068 RESID 12 (K): C 178.960 178.960 178.944 0.016 RESID 12 (K): CA 57.815 57.815 58.420 -0.605 RESID 12 (K): H 7.709 7.709 7.453 0.256 RESID 13 (L): N 119.078 119.078 117.981 1.097 RESID 13 (L): HA 4.310 4.310 4.176 0.134 RESID 13 (L): C 177.606 177.606 177.254 0.352 RESID 13 (L): CA 55.418 55.418 55.468 -0.050 RESID 13 (L): CB 42.881 42.881 42.766 0.115 RESID 13 (L): H 7.705 7.705 7.950 -0.245 RESID 14 (G): N 108.342 108.342 107.586 0.756 RESID 14 (G): C 174.367 174.367 174.865 -0.498 RESID 14 (G): CA 45.958 45.958 45.514 0.444 RESID 14 (G): H 8.107 8.107 7.512 0.595 RESID 15 (M): N 119.054 119.054 115.624 3.430 RESID 15 (M): HA 4.512 4.512 4.915 -0.403 RESID 15 (M): C 175.916 175.916 176.647 -0.731 RESID 15 (M): CA 55.467 55.467 55.860 -0.393 RESID 15 (M): CB 34.560 34.560 33.473 1.087 RESID 15 (M): H 7.686 7.686 7.480 0.206 RESID 16 (S): N 120.057 120.057 115.468 4.589 RESID 16 (S): HA 4.400 4.400 4.363 0.037 RESID 16 (S): C 174.742 174.742 175.456 -0.714 RESID 16 (S): CA 57.747 57.747 58.055 -0.308 RESID 16 (S): CB 64.785 64.785 63.543 1.242 RESID 16 (S): H 8.948 8.948 8.521 0.427 RESID 17 (E): N 123.142 123.142 124.829 -1.687 RESID 17 (E): HA 3.991 3.991 3.968 0.023 RESID 17 (E): C 178.556 178.556 178.833 -0.277 RESID 17 (E): CA 59.710 59.710 59.331 0.379 RESID 17 (E): CB 29.226 29.226 29.762 -0.535 RESID 17 (E): H 9.035 9.035 8.889 0.146 RESID 18 (E): N 118.705 118.705 119.229 -0.524 RESID 18 (E): HA 4.029 4.029 4.155 -0.126 RESID 18 (E): C 179.173 179.173 178.245 0.928 RESID 18 (E): CA 59.921 59.921 58.732 1.189 RESID 18 (E): CB 28.980 28.980 29.501 -0.521 RESID 18 (E): H 8.790 8.790 8.525 0.265 RESID 19 (C): N 118.720 118.720 119.056 -0.336 RESID 19 (C): HA 4.291 4.291 4.188 0.103 RESID 19 (C): C 176.295 176.295 177.141 -0.846 RESID 19 (C): CA 59.285 59.285 62.736 -3.451 RESID 19 (C): CB 40.375 40.375 26.369 14.006 RESID 19 (C): H 7.875 7.875 7.795 0.080 RESID 20 (R): N 120.027 120.027 119.216 0.811 RESID 20 (R): HA 3.854 3.854 4.034 -0.180 RESID 20 (R): C 178.633 178.633 179.306 -0.673 RESID 20 (R): CA 60.628 60.628 59.072 1.556 RESID 20 (R): CB 29.851 29.851 29.051 0.800 RESID 20 (R): H 8.507 8.507 7.731 0.776 RESID 21 (Q): N 117.558 117.558 119.535 -1.977 RESID 21 (Q): HA 4.024 4.024 4.027 -0.003 RESID 21 (Q): C 179.122 179.122 178.860 0.262 RESID 21 (Q): CA 59.044 59.044 58.862 0.182 RESID 21 (Q): CB 28.281 28.281 28.401 -0.120 RESID 21 (Q): H 8.379 8.379 7.765 0.614 RESID 22 (R): N 120.355 120.355 120.104 0.251 RESID 22 (R): HA 4.059 4.059 4.142 -0.083 RESID 22 (R): C 178.967 178.967 178.866 0.101 RESID 22 (R): CA 59.416 59.416 58.509 0.907 RESID 22 (R): H 7.859 7.859 7.729 0.130 RESID 23 (L): N 120.539 120.539 120.459 0.080 RESID 23 (L): HA 4.048 4.048 4.073 -0.025 RESID 23 (L): C 178.890 178.890 179.044 -0.154 RESID 23 (L): CA 58.018 58.018 57.652 0.366 RESID 23 (L): CB 41.428 41.428 41.684 -0.256 RESID 23 (L): H 8.332 8.332 8.261 0.071 RESID 24 (E): N 119.377 119.377 118.737 0.640 RESID 24 (E): HA 3.858 3.858 3.963 -0.105 RESID 24 (E): C 178.762 178.762 179.046 -0.284 RESID 24 (E): CA 59.962 59.962 59.355 0.607 RESID 24 (E): H 8.296 8.296 8.318 -0.022 RESID 25 (K): N 118.971 118.971 120.179 -1.208 RESID 25 (K): HA 4.054 4.054 4.067 -0.013 RESID 25 (K): C 178.402 178.402 178.987 -0.585 RESID 25 (K): CA 59.370 59.370 59.320 0.050 RESID 25 (K): CB 32.595 32.595 32.394 0.201 RESID 25 (K): H 7.637 7.637 7.481 0.156 RESID 26 (M): N 117.688 117.688 118.190 -0.502 RESID 26 (M): HA 4.199 4.199 4.152 0.047 RESID 26 (M): C 178.222 178.222 178.963 -0.741 RESID 26 (M): CA 58.414 58.414 59.051 -0.637 RESID 26 (M): CB 33.182 33.182 32.522 0.660 RESID 26 (M): H 7.953 7.953 7.994 -0.041 RESID 27 (C): N 117.669 117.669 119.828 -2.159 RESID 27 (C): HA 4.292 4.292 4.305 -0.013 RESID 27 (C): C 176.218 176.218 176.657 -0.439 RESID 27 (C): CA 59.277 59.277 61.026 -1.749 RESID 27 (C): CB 40.302 40.302 26.489 13.813 RESID 27 (C): H 8.264 8.264 8.104 0.160 RESID 28 (K): N 120.893 120.893 118.810 2.083 RESID 28 (K): HA 4.184 4.184 4.144 0.040 RESID 28 (K): C 177.862 177.862 178.608 -0.746 RESID 28 (K): CA 58.415 58.415 58.417 -0.002 RESID 28 (K): CB 33.096 33.096 32.453 0.643 RESID 28 (K): H 7.983 7.983 7.847 0.136 RESID 29 (E): N 117.203 117.203 118.188 -0.985 RESID 29 (E): HA 4.364 4.364 4.256 0.108 RESID 29 (E): C 176.937 176.937 178.012 -1.075 RESID 29 (E): CA 56.783 56.783 57.748 -0.965 RESID 29 (E): CB 30.340 30.340 30.122 0.218 RESID 29 (E): H 8.110 8.110 8.105 0.005 RESID 30 (G): N 109.260 109.260 108.278 0.982 RESID 30 (G): C 174.162 174.162 174.037 0.125 RESID 30 (G): CA 45.496 45.496 44.941 0.555 RESID 30 (G): H 7.990 7.990 7.891 0.099 RESID 31 (T): N 113.648 113.648 111.585 2.063 RESID 31 (T): HA 4.594 4.594 4.633 -0.039 RESID 31 (T): C 175.035 175.035 175.010 0.025 RESID 31 (T): CA 60.974 60.974 59.931 1.043 RESID 31 (T): CB 70.524 70.524 71.717 -1.193 RESID 31 (T): H 8.257 8.257 7.688 0.569 RESID 32 (S): N 118.066 118.066 117.418 0.648 RESID 32 (S): HA 4.360 4.360 4.091 0.269 RESID 32 (S): C 175.472 175.472 175.992 -0.520 RESID 32 (S): CA 59.857 59.857 61.623 -1.766 RESID 32 (S): CB 63.485 63.485 63.107 0.378 RESID 32 (S): H 8.633 8.633 8.835 -0.202 RESID 33 (E): N 122.577 122.577 120.842 1.735 RESID 33 (E): HA 4.209 4.209 4.207 0.002 RESID 33 (E): C 177.528 177.528 178.492 -0.964 RESID 33 (E): CA 58.406 58.406 59.756 -1.350 RESID 33 (E): CB 29.788 29.788 28.991 0.798 RESID 33 (E): H 8.532 8.532 8.464 0.068 RESID 34 (D): N 120.121 120.121 119.774 0.347 RESID 34 (D): HA 4.487 4.487 4.415 0.072 RESID 34 (D): C 177.605 177.605 177.903 -0.298 RESID 34 (D): CA 55.826 55.826 56.961 -1.135 RESID 34 (D): CB 40.979 40.979 40.764 0.215 RESID 34 (D): H 8.122 8.122 7.651 0.471 RESID 35 (A): N 123.997 123.997 122.006 1.991 RESID 35 (A): HA 4.009 4.009 4.101 -0.092 RESID 35 (A): C 178.890 178.890 179.300 -0.410 RESID 35 (A): CA 55.190 55.190 54.760 0.430 RESID 35 (A): CB 18.819 18.819 18.896 -0.077 RESID 35 (A): H 8.107 8.107 7.411 0.696 RESID 36 (E): N 117.393 117.393 117.856 -0.463 RESID 36 (E): HA 3.917 3.917 3.907 0.010 RESID 36 (E): C 178.505 178.505 178.451 0.054 RESID 36 (E): CA 59.356 59.356 58.724 0.632 RESID 36 (E): H 8.353 8.353 8.385 -0.032 RESID 37 (R): N 118.853 118.853 120.831 -1.978 RESID 37 (R): HA 4.030 4.030 4.079 -0.049 RESID 37 (R): C 178.556 178.556 178.538 0.018 RESID 37 (R): CA 58.705 58.705 59.047 -0.342 RESID 37 (R): CB 30.225 30.225 30.145 0.080 RESID 37 (R): H 7.779 7.779 7.615 0.164 RESID 38 (M): N 118.299 118.299 115.673 2.626 RESID 38 (M): HA 4.231 4.231 4.378 -0.147 RESID 38 (M): C 177.811 177.811 178.505 -0.694 RESID 38 (M): CA 57.445 57.445 56.591 0.854 RESID 38 (M): CB 32.313 32.313 31.793 0.520 RESID 38 (M): H 7.960 7.960 7.587 0.373 RESID 39 (A): N 121.698 121.698 122.951 -1.253 RESID 39 (A): HA 4.063 4.063 4.156 -0.093 RESID 39 (A): C 178.813 178.813 179.484 -0.671 RESID 39 (A): CA 54.480 54.480 54.628 -0.148 RESID 39 (A): CB 18.610 18.610 18.665 -0.055 RESID 39 (A): H 8.125 8.125 7.822 0.303 RESID 40 (R): N 116.657 116.657 118.389 -1.732 RESID 40 (R): HA 4.174 4.174 4.259 -0.085 RESID 40 (R): C 177.220 177.220 175.866 1.354 RESID 40 (R): CA 57.811 57.811 57.060 0.751 RESID 40 (R): CB 30.121 30.121 29.439 0.681 RESID 40 (R): H 7.738 7.738 7.977 -0.239 RESID 41 (N): N 116.193 116.193 114.344 1.849 RESID 41 (N): HA 4.734 4.734 4.764 -0.030 RESID 41 (N): C 175.369 175.369 175.349 0.020 RESID 41 (N): CA 53.837 53.837 52.934 0.903 RESID 41 (N): CB 39.136 39.136 38.771 0.365 RESID 41 (N): H 7.896 7.896 7.655 0.241 RESID 42 (C): N 118.352 118.352 119.085 -0.733 RESID 42 (C): HA 4.563 4.563 4.343 0.220 RESID 42 (C): C 174.213 174.213 175.124 -0.911 RESID 42 (C): CA 57.045 57.045 60.934 -3.889 RESID 42 (C): CB 41.719 41.719 27.045 14.674 RESID 42 (C): H 7.997 7.997 8.236 -0.239 RESID 43 (E): N 122.347 122.347 117.089 5.258 RESID 43 (E): HA 4.397 4.397 4.265 0.132 RESID 43 (E): C 175.369 175.369 175.887 -0.518 RESID 43 (E): CA 56.708 56.708 56.194 0.514 RESID 43 (E): H 8.307 8.307 8.408 -0.101 N HA C CA CB H RESID 3 (C): 2.124 -0.263 1.146 -0.814 12.707 1.091 RESID 4 (E): -0.216 0.101 1.101 0.306 ----- -0.671 RESID 5 (D): -0.817 0.078 -0.209 -0.897 0.124 -0.522 RESID 6 (L): 0.088 0.043 -0.262 -0.296 -0.105 -0.069 RESID 7 (K): -1.160 -0.051 -0.019 0.468 -0.025 0.164 RESID 8 (E): 0.372 -0.041 -0.635 -0.068 ----- -0.245 RESID 9 (R): 0.517 -0.130 0.154 0.699 0.176 0.460 RESID 10 (L): -2.651 0.061 -0.980 -0.879 -0.220 0.218 RESID 11 (K): 2.966 -0.010 0.175 0.208 ----- -0.197 RESID 12 (K): -0.675 0.068 0.016 -0.605 ----- 0.256 RESID 13 (L): 1.097 0.134 0.352 -0.050 0.115 -0.245 RESID 14 (G): 0.756 ----- -0.498 0.444 ----- 0.595 RESID 15 (M): 3.430 -0.403 -0.731 -0.393 1.087 0.206 RESID 16 (S): 4.589 0.037 -0.714 -0.308 1.242 0.427 RESID 17 (E): -1.687 0.023 -0.277 0.379 -0.535 0.146 RESID 18 (E): -0.524 -0.126 0.928 1.189 -0.521 0.265 RESID 19 (C): -0.336 0.103 -0.846 -3.451 14.006 0.080 RESID 20 (R): 0.811 -0.180 -0.673 1.556 0.800 0.776 RESID 21 (Q): -1.977 -0.003 0.262 0.182 -0.120 0.614 RESID 22 (R): 0.251 -0.083 0.101 0.907 ----- 0.130 RESID 23 (L): 0.080 -0.025 -0.154 0.366 -0.256 0.071 RESID 24 (E): 0.640 -0.105 -0.284 0.607 ----- -0.022 RESID 25 (K): -1.208 -0.013 -0.585 0.050 0.201 0.156 RESID 26 (M): -0.502 0.047 -0.741 -0.637 0.660 -0.041 RESID 27 (C): -2.159 -0.013 -0.439 -1.749 13.813 0.160 RESID 28 (K): 2.083 0.040 -0.746 -0.002 0.643 0.136 RESID 29 (E): -0.985 0.108 -1.075 -0.965 0.218 0.005 RESID 30 (G): 0.982 ----- 0.125 0.555 ----- 0.099 RESID 31 (T): 2.063 -0.039 0.025 1.043 -1.193 0.569 RESID 32 (S): 0.648 0.269 -0.520 -1.766 0.378 -0.202 RESID 33 (E): 1.735 0.002 -0.964 -1.350 0.798 0.068 RESID 34 (D): 0.347 0.072 -0.298 -1.135 0.215 0.471 RESID 35 (A): 1.991 -0.092 -0.410 0.430 -0.077 0.696 RESID 36 (E): -0.463 0.010 0.054 0.632 ----- -0.032 RESID 37 (R): -1.978 -0.049 0.018 -0.342 0.080 0.164 RESID 38 (M): 2.626 -0.147 -0.694 0.854 0.520 0.373 RESID 39 (A): -1.253 -0.093 -0.671 -0.148 -0.055 0.303 RESID 40 (R): -1.732 -0.085 1.354 0.751 0.681 -0.239 RESID 41 (N): 1.849 -0.030 0.020 0.903 0.365 0.241 RESID 42 (C): -0.733 0.220 -0.911 -3.889 14.674 -0.239 RESID 43 (E): 5.258 0.132 -0.518 0.514 ----- -0.101 DATA CS_STAT_INFO N RMS: 1.833 ppm Count: 41 Average Difference: -0.396 +/- 1.812 ppm DATA CS_STAT_INFO HA RMS: 0.137 ppm Count: 44 Average Difference: -0.009 +/- 0.139 ppm DATA CS_STAT_INFO C RMS: 0.659 ppm Count: 42 Average Difference: 0.179 +/- 0.642 ppm DATA CS_STAT_INFO CA RMS: 1.124 ppm Count: 42 Average Difference: 0.130 +/- 1.130 ppm DATA CS_STAT_INFO CB RMS: 4.912 ppm Count: 32 Average Difference: -1.883 +/- 4.609 ppm DATA CS_STAT_INFO HN RMS: 0.373 ppm Count: 41 Average Difference: -0.149 +/- 0.346 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.501 4.501 4.494 0.007 RESID 2 (P): C 178.016 178.016 176.068 1.948 RESID 2 (P): CA 64.811 64.811 62.973 1.838 RESID 2 (P): CB 32.260 32.260 29.718 2.542 RESID 3 (C): N 117.098 117.098 119.790 -2.692 RESID 3 (C): HA 4.510 4.510 4.044 0.466 RESID 3 (C): C 176.295 176.295 176.115 0.180 RESID 3 (C): CA 57.465 57.465 59.615 -2.150 RESID 3 (C): CB 39.971 39.971 26.642 13.329 RESID 3 (C): H 9.130 9.130 8.551 0.579 RESID 4 (E): N 121.091 121.091 120.025 1.066 RESID 4 (E): HA 4.074 4.074 4.008 0.066 RESID 4 (E): C 178.196 178.196 178.333 -0.137 RESID 4 (E): CA 59.542 59.542 59.789 -0.247 RESID 4 (E): H 8.177 8.177 8.560 -0.383 RESID 5 (D): N 119.768 119.768 117.762 2.006 RESID 5 (D): HA 4.461 4.461 4.596 -0.135 RESID 5 (D): C 178.273 178.273 178.249 0.024 RESID 5 (D): CA 56.425 56.425 57.199 -0.774 RESID 5 (D): CB 40.172 40.172 40.669 -0.497 RESID 5 (D): H 8.064 8.064 8.728 -0.664 RESID 6 (L): N 121.053 121.053 119.246 1.807 RESID 6 (L): HA 4.028 4.028 4.077 -0.049 RESID 6 (L): C 177.811 177.811 178.217 -0.406 RESID 6 (L): CA 57.926 57.926 57.202 0.724 RESID 6 (L): CB 41.879 41.879 42.037 -0.158 RESID 6 (L): H 7.785 7.785 7.823 -0.038 RESID 7 (K): N 117.877 117.877 119.223 -1.346 RESID 7 (K): HA 3.795 3.795 3.941 -0.146 RESID 7 (K): C 178.710 178.710 178.647 0.063 RESID 7 (K): CA 60.304 60.304 59.361 0.944 RESID 7 (K): CB 32.284 32.284 32.545 -0.261 RESID 7 (K): H 7.995 7.995 8.228 -0.233 RESID 8 (E): N 117.399 117.399 117.879 -0.480 RESID 8 (E): HA 4.097 4.097 4.104 -0.007 RESID 8 (E): C 178.916 178.916 178.832 0.084 RESID 8 (E): CA 58.689 58.689 59.022 -0.333 RESID 8 (E): H 7.760 7.760 8.284 -0.524 RESID 9 (R): N 120.362 120.362 119.852 0.510 RESID 9 (R): HA 4.058 4.058 4.080 -0.022 RESID 9 (R): C 178.967 178.967 179.034 -0.067 RESID 9 (R): CA 59.329 59.329 58.930 0.399 RESID 9 (R): CB 30.356 30.356 29.923 0.433 RESID 9 (R): H 7.996 7.996 7.466 0.530 RESID 10 (L): N 117.258 117.258 118.856 -1.598 RESID 10 (L): HA 4.086 4.086 4.037 0.049 RESID 10 (L): C 177.566 177.566 178.598 -1.032 RESID 10 (L): CA 57.122 57.122 57.811 -0.689 RESID 10 (L): CB 41.386 41.386 41.650 -0.264 RESID 10 (L): H 8.341 8.341 7.605 0.736 RESID 11 (K): N 119.034 119.034 115.348 3.686 RESID 11 (K): HA 4.039 4.039 4.114 -0.075 RESID 11 (K): C 178.736 178.736 178.037 0.699 RESID 11 (K): CA 59.135 59.135 58.499 0.636 RESID 11 (K): H 7.707 7.707 7.458 0.249 RESID 12 (K): N 119.013 119.013 118.917 0.096 RESID 12 (K): HA 4.188 4.188 4.136 0.052 RESID 12 (K): C 178.960 178.960 178.222 0.738 RESID 12 (K): CA 57.815 57.815 58.390 -0.575 RESID 12 (K): H 7.709 7.709 7.737 -0.028 RESID 13 (L): N 119.078 119.078 118.435 0.643 RESID 13 (L): HA 4.310 4.310 4.275 0.035 RESID 13 (L): C 177.606 177.606 177.123 0.483 RESID 13 (L): CA 55.418 55.418 54.840 0.578 RESID 13 (L): CB 42.881 42.881 42.979 -0.098 RESID 13 (L): H 7.705 7.705 7.766 -0.061 RESID 14 (G): N 108.342 108.342 108.360 -0.018 RESID 14 (G): C 174.367 174.367 174.901 -0.534 RESID 14 (G): CA 45.958 45.958 45.583 0.375 RESID 14 (G): H 8.107 8.107 7.524 0.583 RESID 15 (M): N 119.054 119.054 116.819 2.235 RESID 15 (M): HA 4.512 4.512 4.615 -0.103 RESID 15 (M): C 175.916 175.916 176.027 -0.111 RESID 15 (M): CA 55.467 55.467 55.539 -0.072 RESID 15 (M): CB 34.560 34.560 33.664 0.896 RESID 15 (M): H 7.686 7.686 7.482 0.204 RESID 16 (S): N 120.057 120.057 116.025 4.032 RESID 16 (S): HA 4.400 4.400 4.540 -0.140 RESID 16 (S): C 174.742 174.742 176.046 -1.304 RESID 16 (S): CA 57.747 57.747 58.772 -1.025 RESID 16 (S): CB 64.785 64.785 64.291 0.494 RESID 16 (S): H 8.948 8.948 8.609 0.339 RESID 17 (E): N 123.142 123.142 124.941 -1.799 RESID 17 (E): HA 3.991 3.991 3.947 0.044 RESID 17 (E): C 178.556 178.556 178.736 -0.180 RESID 17 (E): CA 59.710 59.710 60.147 -0.437 RESID 17 (E): CB 29.226 29.226 29.470 -0.244 RESID 17 (E): H 9.035 9.035 9.047 -0.012 RESID 18 (E): N 118.705 118.705 120.429 -1.724 RESID 18 (E): HA 4.029 4.029 4.106 -0.077 RESID 18 (E): C 179.173 179.173 178.855 0.318 RESID 18 (E): CA 59.921 59.921 59.210 0.711 RESID 18 (E): CB 28.980 28.980 29.537 -0.557 RESID 18 (E): H 8.790 8.790 8.636 0.154 RESID 19 (C): N 118.720 118.720 118.570 0.150 RESID 19 (C): HA 4.291 4.291 4.204 0.087 RESID 19 (C): C 176.295 176.295 177.354 -1.059 RESID 19 (C): CA 59.285 59.285 61.216 -1.931 RESID 19 (C): CB 40.375 40.375 26.347 14.028 RESID 19 (C): H 7.875 7.875 8.228 -0.353 RESID 20 (R): N 120.027 120.027 120.065 -0.038 RESID 20 (R): HA 3.854 3.854 3.895 -0.041 RESID 20 (R): C 178.633 178.633 179.220 -0.587 RESID 20 (R): CA 60.628 60.628 59.961 0.667 RESID 20 (R): CB 29.851 29.851 29.842 0.009 RESID 20 (R): H 8.507 8.507 7.877 0.630 RESID 21 (Q): N 117.558 117.558 116.998 0.560 RESID 21 (Q): HA 4.024 4.024 4.170 -0.146 RESID 21 (Q): C 179.122 179.122 179.101 0.021 RESID 21 (Q): CA 59.044 59.044 58.642 0.402 RESID 21 (Q): CB 28.281 28.281 28.433 -0.152 RESID 21 (Q): H 8.379 8.379 8.078 0.301 RESID 22 (R): N 120.355 120.355 120.118 0.237 RESID 22 (R): HA 4.059 4.059 4.101 -0.042 RESID 22 (R): C 178.967 178.967 178.703 0.264 RESID 22 (R): CA 59.416 59.416 59.410 0.006 RESID 22 (R): H 7.859 7.859 7.720 0.139 RESID 23 (L): N 120.539 120.539 120.448 0.091 RESID 23 (L): HA 4.048 4.048 4.021 0.027 RESID 23 (L): C 178.890 178.890 179.009 -0.119 RESID 23 (L): CA 58.018 58.018 57.749 0.269 RESID 23 (L): CB 41.428 41.428 41.631 -0.203 RESID 23 (L): H 8.332 8.332 7.900 0.432 RESID 24 (E): N 119.377 119.377 118.703 0.674 RESID 24 (E): HA 3.858 3.858 3.920 -0.062 RESID 24 (E): C 178.762 178.762 178.947 -0.185 RESID 24 (E): CA 59.962 59.962 59.534 0.428 RESID 24 (E): H 8.296 8.296 8.691 -0.395 RESID 25 (K): N 118.971 118.971 119.365 -0.394 RESID 25 (K): HA 4.054 4.054 4.088 -0.034 RESID 25 (K): C 178.402 178.402 178.919 -0.517 RESID 25 (K): CA 59.370 59.370 58.733 0.637 RESID 25 (K): CB 32.595 32.595 31.985 0.610 RESID 25 (K): H 7.637 7.637 7.414 0.223 RESID 26 (M): N 117.688 117.688 118.647 -0.959 RESID 26 (M): HA 4.199 4.199 4.184 0.015 RESID 26 (M): C 178.222 178.222 178.717 -0.495 RESID 26 (M): CA 58.414 58.414 58.363 0.051 RESID 26 (M): CB 33.182 33.182 31.706 1.476 RESID 26 (M): H 7.953 7.953 8.043 -0.090 RESID 27 (C): N 117.669 117.669 119.340 -1.671 RESID 27 (C): HA 4.292 4.292 4.372 -0.080 RESID 27 (C): C 176.218 176.218 177.062 -0.844 RESID 27 (C): CA 59.277 59.277 61.177 -1.900 RESID 27 (C): CB 40.302 40.302 26.189 14.113 RESID 27 (C): H 8.264 8.264 8.151 0.113 RESID 28 (K): N 120.893 120.893 119.035 1.858 RESID 28 (K): HA 4.184 4.184 4.099 0.085 RESID 28 (K): C 177.862 177.862 178.642 -0.780 RESID 28 (K): CA 58.415 58.415 58.670 -0.255 RESID 28 (K): CB 33.096 33.096 32.304 0.792 RESID 28 (K): H 7.983 7.983 7.718 0.265 RESID 29 (E): N 117.203 117.203 118.311 -1.108 RESID 29 (E): HA 4.364 4.364 4.234 0.130 RESID 29 (E): C 176.937 176.937 178.291 -1.354 RESID 29 (E): CA 56.783 56.783 57.934 -1.151 RESID 29 (E): CB 30.340 30.340 29.786 0.554 RESID 29 (E): H 8.110 8.110 8.142 -0.032 RESID 30 (G): N 109.260 109.260 107.139 2.121 RESID 30 (G): C 174.162 174.162 174.089 0.073 RESID 30 (G): CA 45.496 45.496 45.145 0.351 RESID 30 (G): H 7.990 7.990 8.144 -0.154 RESID 31 (T): N 113.648 113.648 112.007 1.641 RESID 31 (T): HA 4.594 4.594 4.710 -0.116 RESID 31 (T): C 175.035 175.035 176.206 -1.171 RESID 31 (T): CA 60.974 60.974 60.137 0.837 RESID 31 (T): CB 70.524 70.524 71.853 -1.329 RESID 31 (T): H 8.257 8.257 8.406 -0.149 RESID 32 (S): N 118.066 118.066 116.825 1.241 RESID 32 (S): HA 4.360 4.360 4.170 0.190 RESID 32 (S): C 175.472 175.472 176.217 -0.745 RESID 32 (S): CA 59.857 59.857 61.988 -2.131 RESID 32 (S): CB 63.485 63.485 62.802 0.683 RESID 32 (S): H 8.633 8.633 8.763 -0.130 RESID 33 (E): N 122.577 122.577 120.959 1.618 RESID 33 (E): HA 4.209 4.209 4.286 -0.077 RESID 33 (E): C 177.528 177.528 178.607 -1.079 RESID 33 (E): CA 58.406 58.406 59.059 -0.653 RESID 33 (E): CB 29.788 29.788 29.433 0.355 RESID 33 (E): H 8.532 8.532 7.859 0.673 RESID 34 (D): N 120.121 120.121 119.836 0.285 RESID 34 (D): HA 4.487 4.487 4.423 0.064 RESID 34 (D): C 177.605 177.605 178.167 -0.562 RESID 34 (D): CA 55.826 55.826 57.117 -1.291 RESID 34 (D): CB 40.979 40.979 40.635 0.344 RESID 34 (D): H 8.122 8.122 7.734 0.388 RESID 35 (A): N 123.997 123.997 121.480 2.517 RESID 35 (A): HA 4.009 4.009 4.196 -0.187 RESID 35 (A): C 178.890 178.890 179.486 -0.596 RESID 35 (A): CA 55.190 55.190 54.683 0.507 RESID 35 (A): CB 18.819 18.819 18.709 0.110 RESID 35 (A): H 8.107 8.107 7.588 0.519 RESID 36 (E): N 117.393 117.393 118.264 -0.871 RESID 36 (E): HA 3.917 3.917 3.863 0.054 RESID 36 (E): C 178.505 178.505 178.315 0.190 RESID 36 (E): CA 59.356 59.356 59.104 0.252 RESID 36 (E): H 8.353 8.353 8.552 -0.199 RESID 37 (R): N 118.853 118.853 120.277 -1.424 RESID 37 (R): HA 4.030 4.030 4.103 -0.073 RESID 37 (R): C 178.556 178.556 178.583 -0.027 RESID 37 (R): CA 58.705 58.705 59.034 -0.329 RESID 37 (R): CB 30.225 30.225 30.049 0.176 RESID 37 (R): H 7.779 7.779 7.545 0.234 RESID 38 (M): N 118.299 118.299 116.536 1.763 RESID 38 (M): HA 4.231 4.231 4.311 -0.080 RESID 38 (M): C 177.811 177.811 178.523 -0.712 RESID 38 (M): CA 57.445 57.445 56.333 1.112 RESID 38 (M): CB 32.313 32.313 31.252 1.061 RESID 38 (M): H 7.960 7.960 7.541 0.419 RESID 39 (A): N 121.698 121.698 122.843 -1.145 RESID 39 (A): HA 4.063 4.063 4.146 -0.083 RESID 39 (A): C 178.813 178.813 179.437 -0.624 RESID 39 (A): CA 54.480 54.480 54.745 -0.265 RESID 39 (A): CB 18.610 18.610 18.498 0.112 RESID 39 (A): H 8.125 8.125 8.095 0.030 RESID 40 (R): N 116.657 116.657 117.346 -0.689 RESID 40 (R): HA 4.174 4.174 3.945 0.229 RESID 40 (R): C 177.220 177.220 178.694 -1.474 RESID 40 (R): CA 57.811 57.811 59.031 -1.220 RESID 40 (R): CB 30.121 30.121 30.191 -0.070 RESID 40 (R): H 7.738 7.738 7.902 -0.164 RESID 41 (N): N 116.193 116.193 116.872 -0.679 RESID 41 (N): HA 4.734 4.734 4.616 0.118 RESID 41 (N): C 175.369 175.369 176.296 -0.927 RESID 41 (N): CA 53.837 53.837 55.180 -1.343 RESID 41 (N): CB 39.136 39.136 38.911 0.225 RESID 41 (N): H 7.896 7.896 7.928 -0.032 RESID 42 (C): N 118.352 118.352 118.684 -0.332 RESID 42 (C): HA 4.563 4.563 4.294 0.269 RESID 42 (C): C 174.213 174.213 175.471 -1.258 RESID 42 (C): CA 57.045 57.045 61.173 -4.128 RESID 42 (C): CB 41.719 41.719 27.186 14.534 RESID 42 (C): H 7.997 7.997 8.056 -0.059 RESID 43 (E): N 122.347 122.347 116.609 5.738 RESID 43 (E): HA 4.397 4.397 4.507 -0.110 RESID 43 (E): C 175.369 175.369 176.031 -0.662 RESID 43 (E): CA 56.708 56.708 56.380 0.328 RESID 43 (E): H 8.307 8.307 8.100 0.207 N HA C CA CB H RESID 3 (C): -2.692 0.466 0.180 -2.150 13.329 0.579 RESID 4 (E): 1.066 0.066 -0.137 -0.247 ----- -0.383 RESID 5 (D): 2.006 -0.135 0.024 -0.774 -0.497 -0.664 RESID 6 (L): 1.807 -0.049 -0.406 0.724 -0.158 -0.038 RESID 7 (K): -1.346 -0.146 0.063 0.944 -0.261 -0.233 RESID 8 (E): -0.480 -0.007 0.084 -0.333 ----- -0.524 RESID 9 (R): 0.510 -0.022 -0.067 0.399 0.433 0.530 RESID 10 (L): -1.598 0.049 -1.032 -0.689 -0.264 0.736 RESID 11 (K): 3.686 -0.075 0.699 0.636 ----- 0.249 RESID 12 (K): 0.096 0.052 0.738 -0.575 ----- -0.028 RESID 13 (L): 0.643 0.035 0.483 0.578 -0.098 -0.061 RESID 14 (G): -0.018 ----- -0.534 0.375 ----- 0.583 RESID 15 (M): 2.235 -0.103 -0.111 -0.072 0.896 0.204 RESID 16 (S): 4.032 -0.140 -1.304 -1.025 0.494 0.339 RESID 17 (E): -1.799 0.044 -0.180 -0.437 -0.244 -0.012 RESID 18 (E): -1.724 -0.077 0.318 0.711 -0.557 0.154 RESID 19 (C): 0.150 0.087 -1.059 -1.931 14.028 -0.353 RESID 20 (R): -0.038 -0.041 -0.587 0.667 0.009 0.630 RESID 21 (Q): 0.560 -0.146 0.021 0.402 -0.152 0.301 RESID 22 (R): 0.237 -0.042 0.264 0.006 ----- 0.139 RESID 23 (L): 0.091 0.027 -0.119 0.269 -0.203 0.432 RESID 24 (E): 0.674 -0.062 -0.185 0.428 ----- -0.395 RESID 25 (K): -0.394 -0.034 -0.517 0.637 0.610 0.223 RESID 26 (M): -0.959 0.015 -0.495 0.051 1.476 -0.090 RESID 27 (C): -1.671 -0.080 -0.844 -1.900 14.113 0.113 RESID 28 (K): 1.858 0.085 -0.780 -0.255 0.792 0.265 RESID 29 (E): -1.108 0.130 -1.354 -1.151 0.554 -0.032 RESID 30 (G): 2.121 ----- 0.073 0.351 ----- -0.154 RESID 31 (T): 1.641 -0.116 -1.171 0.837 -1.329 -0.149 RESID 32 (S): 1.241 0.190 -0.745 -2.131 0.683 -0.130 RESID 33 (E): 1.618 -0.077 -1.079 -0.653 0.355 0.673 RESID 34 (D): 0.285 0.064 -0.562 -1.291 0.344 0.388 RESID 35 (A): 2.517 -0.187 -0.596 0.507 0.110 0.519 RESID 36 (E): -0.871 0.054 0.190 0.252 ----- -0.199 RESID 37 (R): -1.424 -0.073 -0.027 -0.329 0.176 0.234 RESID 38 (M): 1.763 -0.080 -0.712 1.112 1.061 0.419 RESID 39 (A): -1.145 -0.083 -0.624 -0.265 0.112 0.030 RESID 40 (R): -0.689 0.229 -1.474 -1.220 -0.070 -0.164 RESID 41 (N): -0.679 0.118 -0.927 -1.343 0.225 -0.032 RESID 42 (C): -0.332 0.269 -1.258 -4.128 14.534 -0.059 RESID 43 (E): 5.738 -0.110 -0.662 0.328 ----- 0.207 DATA CS_STAT_INFO N RMS: 1.783 ppm Count: 41 Average Difference: -0.429 +/- 1.752 ppm DATA CS_STAT_INFO HA RMS: 0.145 ppm Count: 44 Average Difference: -0.010 +/- 0.146 ppm DATA CS_STAT_INFO C RMS: 0.748 ppm Count: 42 Average Difference: 0.344 +/- 0.672 ppm DATA CS_STAT_INFO CA RMS: 1.128 ppm Count: 42 Average Difference: 0.258 +/- 1.111 ppm DATA CS_STAT_INFO CB RMS: 5.002 ppm Count: 32 Average Difference: -1.970 +/- 4.671 ppm DATA CS_STAT_INFO HN RMS: 0.351 ppm Count: 41 Average Difference: -0.104 +/- 0.340 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.501 4.501 4.517 -0.016 RESID 2 (P): C 178.016 178.016 177.120 0.896 RESID 2 (P): CA 64.811 64.811 63.803 1.008 RESID 2 (P): CB 32.260 32.260 32.320 -0.060 RESID 3 (C): N 117.098 117.098 115.866 1.232 RESID 3 (C): HA 4.510 4.510 4.722 -0.212 RESID 3 (C): C 176.295 176.295 176.304 -0.009 RESID 3 (C): CA 57.465 57.465 58.400 -0.935 RESID 3 (C): CB 39.971 39.971 27.170 12.801 RESID 3 (C): H 9.130 9.130 8.246 0.884 RESID 4 (E): N 121.091 121.091 122.704 -1.613 RESID 4 (E): HA 4.074 4.074 3.890 0.184 RESID 4 (E): C 178.196 178.196 177.834 0.362 RESID 4 (E): CA 59.542 59.542 60.543 -1.001 RESID 4 (E): H 8.177 8.177 8.569 -0.392 RESID 5 (D): N 119.768 119.768 119.146 0.622 RESID 5 (D): HA 4.461 4.461 4.392 0.069 RESID 5 (D): C 178.273 178.273 178.333 -0.060 RESID 5 (D): CA 56.425 56.425 57.247 -0.822 RESID 5 (D): CB 40.172 40.172 39.714 0.458 RESID 5 (D): H 8.064 8.064 8.535 -0.471 RESID 6 (L): N 121.053 121.053 121.096 -0.043 RESID 6 (L): HA 4.028 4.028 3.950 0.078 RESID 6 (L): C 177.811 177.811 178.228 -0.417 RESID 6 (L): CA 57.926 57.926 57.923 0.003 RESID 6 (L): CB 41.879 41.879 41.663 0.216 RESID 6 (L): H 7.785 7.785 7.881 -0.096 RESID 7 (K): N 117.877 117.877 118.039 -0.162 RESID 7 (K): HA 3.795 3.795 3.927 -0.132 RESID 7 (K): C 178.710 178.710 179.224 -0.514 RESID 7 (K): CA 60.304 60.304 59.980 0.324 RESID 7 (K): CB 32.284 32.284 32.349 -0.065 RESID 7 (K): H 7.995 7.995 8.297 -0.302 RESID 8 (E): N 117.399 117.399 118.719 -1.320 RESID 8 (E): HA 4.097 4.097 4.049 0.048 RESID 8 (E): C 178.916 178.916 178.890 0.026 RESID 8 (E): CA 58.689 58.689 59.159 -0.470 RESID 8 (E): H 7.760 7.760 7.754 0.006 RESID 9 (R): N 120.362 120.362 120.174 0.188 RESID 9 (R): HA 4.058 4.058 4.090 -0.032 RESID 9 (R): C 178.967 178.967 178.906 0.061 RESID 9 (R): CA 59.329 59.329 59.112 0.217 RESID 9 (R): CB 30.356 30.356 30.048 0.308 RESID 9 (R): H 7.996 7.996 7.538 0.458 RESID 10 (L): N 117.258 117.258 119.194 -1.936 RESID 10 (L): HA 4.086 4.086 4.067 0.019 RESID 10 (L): C 177.566 177.566 179.103 -1.537 RESID 10 (L): CA 57.122 57.122 57.767 -0.645 RESID 10 (L): CB 41.386 41.386 41.613 -0.227 RESID 10 (L): H 8.341 8.341 7.665 0.676 RESID 11 (K): N 119.034 119.034 117.090 1.944 RESID 11 (K): HA 4.039 4.039 4.087 -0.048 RESID 11 (K): C 178.736 178.736 179.082 -0.346 RESID 11 (K): CA 59.135 59.135 59.162 -0.027 RESID 11 (K): H 7.707 7.707 7.573 0.134 RESID 12 (K): N 119.013 119.013 119.987 -0.974 RESID 12 (K): HA 4.188 4.188 4.151 0.037 RESID 12 (K): C 178.960 178.960 179.137 -0.177 RESID 12 (K): CA 57.815 57.815 58.117 -0.302 RESID 12 (K): H 7.709 7.709 7.705 0.004 RESID 13 (L): N 119.078 119.078 117.615 1.463 RESID 13 (L): HA 4.310 4.310 4.190 0.120 RESID 13 (L): C 177.606 177.606 177.623 -0.017 RESID 13 (L): CA 55.418 55.418 55.551 -0.133 RESID 13 (L): CB 42.881 42.881 42.566 0.314 RESID 13 (L): H 7.705 7.705 8.033 -0.328 RESID 14 (G): N 108.342 108.342 106.944 1.398 RESID 14 (G): C 174.367 174.367 174.913 -0.546 RESID 14 (G): CA 45.958 45.958 45.535 0.423 RESID 14 (G): H 8.107 8.107 7.644 0.463 RESID 15 (M): N 119.054 119.054 116.056 2.998 RESID 15 (M): HA 4.512 4.512 4.641 -0.129 RESID 15 (M): C 175.916 175.916 176.151 -0.235 RESID 15 (M): CA 55.467 55.467 55.434 0.032 RESID 15 (M): CB 34.560 34.560 34.106 0.454 RESID 15 (M): H 7.686 7.686 7.610 0.076 RESID 16 (S): N 120.057 120.057 116.737 3.320 RESID 16 (S): HA 4.400 4.400 4.442 -0.042 RESID 16 (S): C 174.742 174.742 175.908 -1.166 RESID 16 (S): CA 57.747 57.747 58.641 -0.894 RESID 16 (S): CB 64.785 64.785 64.217 0.568 RESID 16 (S): H 8.948 8.948 8.239 0.709 RESID 17 (E): N 123.142 123.142 125.365 -2.223 RESID 17 (E): HA 3.991 3.991 3.859 0.132 RESID 17 (E): C 178.556 178.556 178.226 0.330 RESID 17 (E): CA 59.710 59.710 60.333 -0.623 RESID 17 (E): CB 29.226 29.226 29.362 -0.136 RESID 17 (E): H 9.035 9.035 8.936 0.099 RESID 18 (E): N 118.705 118.705 119.762 -1.057 RESID 18 (E): HA 4.029 4.029 4.101 -0.072 RESID 18 (E): C 179.173 179.173 178.189 0.984 RESID 18 (E): CA 59.921 59.921 59.219 0.702 RESID 18 (E): CB 28.980 28.980 29.195 -0.215 RESID 18 (E): H 8.790 8.790 8.609 0.181 RESID 19 (C): N 118.720 118.720 118.246 0.474 RESID 19 (C): HA 4.291 4.291 4.196 0.095 RESID 19 (C): C 176.295 176.295 177.559 -1.264 RESID 19 (C): CA 59.285 59.285 62.201 -2.916 RESID 19 (C): CB 40.375 40.375 26.043 14.332 RESID 19 (C): H 7.875 7.875 8.361 -0.486 RESID 20 (R): N 120.027 120.027 119.520 0.507 RESID 20 (R): HA 3.854 3.854 3.914 -0.060 RESID 20 (R): C 178.633 178.633 179.059 -0.426 RESID 20 (R): CA 60.628 60.628 59.962 0.666 RESID 20 (R): CB 29.851 29.851 29.786 0.065 RESID 20 (R): H 8.507 8.507 7.808 0.699 RESID 21 (Q): N 117.558 117.558 116.320 1.238 RESID 21 (Q): HA 4.024 4.024 4.055 -0.031 RESID 21 (Q): C 179.122 179.122 178.586 0.536 RESID 21 (Q): CA 59.044 59.044 58.617 0.427 RESID 21 (Q): CB 28.281 28.281 28.383 -0.102 RESID 21 (Q): H 8.379 8.379 7.946 0.433 RESID 22 (R): N 120.355 120.355 119.214 1.141 RESID 22 (R): HA 4.059 4.059 4.133 -0.074 RESID 22 (R): C 178.967 178.967 178.642 0.325 RESID 22 (R): CA 59.416 59.416 58.965 0.451 RESID 22 (R): H 7.859 7.859 7.568 0.291 RESID 23 (L): N 120.539 120.539 120.580 -0.041 RESID 23 (L): HA 4.048 4.048 4.016 0.032 RESID 23 (L): C 178.890 178.890 178.883 0.007 RESID 23 (L): CA 58.018 58.018 57.972 0.046 RESID 23 (L): CB 41.428 41.428 41.777 -0.349 RESID 23 (L): H 8.332 8.332 7.945 0.387 RESID 24 (E): N 119.377 119.377 118.369 1.008 RESID 24 (E): HA 3.858 3.858 3.919 -0.061 RESID 24 (E): C 178.762 178.762 178.875 -0.113 RESID 24 (E): CA 59.962 59.962 59.788 0.174 RESID 24 (E): H 8.296 8.296 8.502 -0.206 RESID 25 (K): N 118.971 118.971 119.665 -0.694 RESID 25 (K): HA 4.054 4.054 4.091 -0.037 RESID 25 (K): C 178.402 178.402 178.640 -0.238 RESID 25 (K): CA 59.370 59.370 59.373 -0.003 RESID 25 (K): CB 32.595 32.595 32.290 0.305 RESID 25 (K): H 7.637 7.637 7.420 0.217 RESID 26 (M): N 117.688 117.688 118.189 -0.501 RESID 26 (M): HA 4.199 4.199 4.277 -0.078 RESID 26 (M): C 178.222 178.222 178.316 -0.094 RESID 26 (M): CA 58.414 58.414 57.025 1.389 RESID 26 (M): CB 33.182 33.182 31.363 1.819 RESID 26 (M): H 7.953 7.953 8.029 -0.076 RESID 27 (C): N 117.669 117.669 119.006 -1.337 RESID 27 (C): HA 4.292 4.292 4.198 0.094 RESID 27 (C): C 176.218 176.218 176.929 -0.711 RESID 27 (C): CA 59.277 59.277 61.572 -2.295 RESID 27 (C): CB 40.302 40.302 26.466 13.836 RESID 27 (C): H 8.264 8.264 8.105 0.159 RESID 28 (K): N 120.893 120.893 118.487 2.406 RESID 28 (K): HA 4.184 4.184 4.189 -0.005 RESID 28 (K): C 177.862 177.862 178.626 -0.764 RESID 28 (K): CA 58.415 58.415 58.318 0.097 RESID 28 (K): CB 33.096 33.096 32.864 0.232 RESID 28 (K): H 7.983 7.983 7.672 0.311 RESID 29 (E): N 117.203 117.203 117.222 -0.019 RESID 29 (E): HA 4.364 4.364 4.398 -0.034 RESID 29 (E): C 176.937 176.937 176.065 0.872 RESID 29 (E): CA 56.783 56.783 56.232 0.551 RESID 29 (E): CB 30.340 30.340 30.030 0.310 RESID 29 (E): H 8.110 8.110 8.143 -0.033 RESID 30 (G): N 109.260 109.260 109.126 0.134 RESID 30 (G): C 174.162 174.162 173.422 0.740 RESID 30 (G): CA 45.496 45.496 45.292 0.204 RESID 30 (G): H 7.990 7.990 7.464 0.526 RESID 31 (T): N 113.648 113.648 115.014 -1.366 RESID 31 (T): HA 4.594 4.594 4.762 -0.168 RESID 31 (T): C 175.035 175.035 174.857 0.178 RESID 31 (T): CA 60.974 60.974 60.901 0.073 RESID 31 (T): CB 70.524 70.524 71.949 -1.425 RESID 31 (T): H 8.257 8.257 7.983 0.274 RESID 32 (S): N 118.066 118.066 119.434 -1.368 RESID 32 (S): HA 4.360 4.360 4.193 0.167 RESID 32 (S): C 175.472 175.472 176.042 -0.570 RESID 32 (S): CA 59.857 59.857 61.992 -2.135 RESID 32 (S): CB 63.485 63.485 63.614 -0.129 RESID 32 (S): H 8.633 8.633 8.807 -0.174 RESID 33 (E): N 122.577 122.577 122.096 0.481 RESID 33 (E): HA 4.209 4.209 4.272 -0.063 RESID 33 (E): C 177.528 177.528 177.602 -0.074 RESID 33 (E): CA 58.406 58.406 59.643 -1.237 RESID 33 (E): CB 29.788 29.788 29.189 0.599 RESID 33 (E): H 8.532 8.532 8.560 -0.028 RESID 34 (D): N 120.121 120.121 118.939 1.182 RESID 34 (D): HA 4.487 4.487 4.530 -0.043 RESID 34 (D): C 177.605 177.605 177.736 -0.131 RESID 34 (D): CA 55.826 55.826 56.804 -0.978 RESID 34 (D): CB 40.979 40.979 40.561 0.418 RESID 34 (D): H 8.122 8.122 7.931 0.191 RESID 35 (A): N 123.997 123.997 122.724 1.273 RESID 35 (A): HA 4.009 4.009 4.100 -0.091 RESID 35 (A): C 178.890 178.890 179.369 -0.479 RESID 35 (A): CA 55.190 55.190 55.247 -0.057 RESID 35 (A): CB 18.819 18.819 18.468 0.351 RESID 35 (A): H 8.107 8.107 7.690 0.417 RESID 36 (E): N 117.393 117.393 117.576 -0.183 RESID 36 (E): HA 3.917 3.917 3.950 -0.033 RESID 36 (E): C 178.505 178.505 178.277 0.228 RESID 36 (E): CA 59.356 59.356 58.609 0.747 RESID 36 (E): H 8.353 8.353 8.286 0.067 RESID 37 (R): N 118.853 118.853 120.834 -1.981 RESID 37 (R): HA 4.030 4.030 4.100 -0.070 RESID 37 (R): C 178.556 178.556 178.600 -0.044 RESID 37 (R): CA 58.705 58.705 59.008 -0.303 RESID 37 (R): CB 30.225 30.225 30.188 0.037 RESID 37 (R): H 7.779 7.779 7.683 0.096 RESID 38 (M): N 118.299 118.299 116.394 1.905 RESID 38 (M): HA 4.231 4.231 4.427 -0.196 RESID 38 (M): C 177.811 177.811 177.969 -0.158 RESID 38 (M): CA 57.445 57.445 56.143 1.302 RESID 38 (M): CB 32.313 32.313 32.059 0.254 RESID 38 (M): H 7.960 7.960 7.779 0.181 RESID 39 (A): N 121.698 121.698 122.324 -0.626 RESID 39 (A): HA 4.063 4.063 4.033 0.030 RESID 39 (A): C 178.813 178.813 179.943 -1.130 RESID 39 (A): CA 54.480 54.480 55.044 -0.564 RESID 39 (A): CB 18.610 18.610 18.452 0.158 RESID 39 (A): H 8.125 8.125 7.907 0.218 RESID 40 (R): N 116.657 116.657 117.418 -0.761 RESID 40 (R): HA 4.174 4.174 3.950 0.224 RESID 40 (R): C 177.220 177.220 177.721 -0.501 RESID 40 (R): CA 57.811 57.811 59.465 -1.654 RESID 40 (R): CB 30.121 30.121 29.341 0.780 RESID 40 (R): H 7.738 7.738 7.927 -0.189 RESID 41 (N): N 116.193 116.193 116.790 -0.597 RESID 41 (N): HA 4.734 4.734 4.706 0.028 RESID 41 (N): C 175.369 175.369 176.219 -0.850 RESID 41 (N): CA 53.837 53.837 55.616 -1.779 RESID 41 (N): CB 39.136 39.136 38.169 0.967 RESID 41 (N): H 7.896 7.896 7.872 0.024 RESID 42 (C): N 118.352 118.352 117.285 1.067 RESID 42 (C): HA 4.563 4.563 4.299 0.264 RESID 42 (C): C 174.213 174.213 175.869 -1.656 RESID 42 (C): CA 57.045 57.045 60.589 -3.544 RESID 42 (C): CB 41.719 41.719 26.503 15.216 RESID 42 (C): H 7.997 7.997 7.706 0.291 RESID 43 (E): N 122.347 122.347 120.419 1.928 RESID 43 (E): HA 4.397 4.397 4.431 -0.034 RESID 43 (E): C 175.369 175.369 176.501 -1.132 RESID 43 (E): CA 56.708 56.708 57.388 -0.680 RESID 43 (E): H 8.307 8.307 8.018 0.289 N HA C CA CB H RESID 3 (C): 1.232 -0.212 -0.009 -0.935 12.801 0.884 RESID 4 (E): -1.613 0.184 0.362 -1.001 ----- -0.392 RESID 5 (D): 0.622 0.069 -0.060 -0.822 0.458 -0.471 RESID 6 (L): -0.043 0.078 -0.417 0.003 0.216 -0.096 RESID 7 (K): -0.162 -0.132 -0.514 0.324 -0.065 -0.302 RESID 8 (E): -1.320 0.048 0.026 -0.470 ----- 0.006 RESID 9 (R): 0.188 -0.032 0.061 0.217 0.308 0.458 RESID 10 (L): -1.936 0.019 -1.537 -0.645 -0.227 0.676 RESID 11 (K): 1.944 -0.048 -0.346 -0.027 ----- 0.134 RESID 12 (K): -0.974 0.037 -0.177 -0.302 ----- 0.004 RESID 13 (L): 1.463 0.120 -0.017 -0.133 0.314 -0.328 RESID 14 (G): 1.398 ----- -0.546 0.423 ----- 0.463 RESID 15 (M): 2.998 -0.129 -0.235 0.032 0.454 0.076 RESID 16 (S): 3.320 -0.042 -1.166 -0.894 0.568 0.709 RESID 17 (E): -2.223 0.132 0.330 -0.623 -0.136 0.099 RESID 18 (E): -1.057 -0.072 0.984 0.702 -0.215 0.181 RESID 19 (C): 0.474 0.095 -1.264 -2.916 14.332 -0.486 RESID 20 (R): 0.507 -0.060 -0.426 0.666 0.065 0.699 RESID 21 (Q): 1.238 -0.031 0.536 0.427 -0.102 0.433 RESID 22 (R): 1.141 -0.074 0.325 0.451 ----- 0.291 RESID 23 (L): -0.041 0.032 0.007 0.046 -0.349 0.387 RESID 24 (E): 1.008 -0.061 -0.113 0.174 ----- -0.206 RESID 25 (K): -0.694 -0.037 -0.238 -0.003 0.305 0.217 RESID 26 (M): -0.501 -0.078 -0.094 1.389 1.819 -0.076 RESID 27 (C): -1.337 0.094 -0.711 -2.295 13.836 0.159 RESID 28 (K): 2.406 -0.005 -0.764 0.097 0.232 0.311 RESID 29 (E): -0.019 -0.034 0.872 0.551 0.310 -0.033 RESID 30 (G): 0.134 ----- 0.740 0.204 ----- 0.526 RESID 31 (T): -1.366 -0.168 0.178 0.073 -1.425 0.274 RESID 32 (S): -1.368 0.167 -0.570 -2.135 -0.129 -0.174 RESID 33 (E): 0.481 -0.063 -0.074 -1.237 0.599 -0.028 RESID 34 (D): 1.182 -0.043 -0.131 -0.978 0.418 0.191 RESID 35 (A): 1.273 -0.091 -0.479 -0.057 0.351 0.417 RESID 36 (E): -0.183 -0.033 0.228 0.747 ----- 0.067 RESID 37 (R): -1.981 -0.070 -0.044 -0.303 0.037 0.096 RESID 38 (M): 1.905 -0.196 -0.158 1.302 0.254 0.181 RESID 39 (A): -0.626 0.030 -1.130 -0.564 0.158 0.218 RESID 40 (R): -0.761 0.224 -0.501 -1.654 0.780 -0.189 RESID 41 (N): -0.597 0.028 -0.850 -1.779 0.967 0.024 RESID 42 (C): 1.067 0.264 -1.656 -3.544 15.216 0.291 RESID 43 (E): 1.928 -0.034 -1.132 -0.680 ----- 0.289 DATA CS_STAT_INFO N RMS: 1.383 ppm Count: 41 Average Difference: -0.222 +/- 1.382 ppm DATA CS_STAT_INFO HA RMS: 0.133 ppm Count: 44 Average Difference: 0.003 +/- 0.135 ppm DATA CS_STAT_INFO C RMS: 0.660 ppm Count: 42 Average Difference: 0.234 +/- 0.625 ppm DATA CS_STAT_INFO CA RMS: 1.111 ppm Count: 42 Average Difference: 0.361 +/- 1.064 ppm DATA CS_STAT_INFO CB RMS: 5.004 ppm Count: 32 Average Difference: -1.940 +/- 4.687 ppm DATA CS_STAT_INFO HN RMS: 0.352 ppm Count: 41 Average Difference: -0.146 +/- 0.324 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.501 4.501 4.441 0.060 RESID 2 (P): C 178.016 178.016 176.250 1.766 RESID 2 (P): CA 64.811 64.811 63.814 0.997 RESID 2 (P): CB 32.260 32.260 32.387 -0.127 RESID 3 (C): N 117.098 117.098 115.461 1.637 RESID 3 (C): HA 4.510 4.510 4.907 -0.397 RESID 3 (C): C 176.295 176.295 175.882 0.413 RESID 3 (C): CA 57.465 57.465 57.877 -0.412 RESID 3 (C): CB 39.971 39.971 27.533 12.438 RESID 3 (C): H 9.130 9.130 8.362 0.768 RESID 4 (E): N 121.091 121.091 122.676 -1.585 RESID 4 (E): HA 4.074 4.074 3.972 0.102 RESID 4 (E): C 178.196 178.196 177.815 0.381 RESID 4 (E): CA 59.542 59.542 59.672 -0.130 RESID 4 (E): H 8.177 8.177 8.629 -0.452 RESID 5 (D): N 119.768 119.768 117.637 2.131 RESID 5 (D): HA 4.461 4.461 4.454 0.007 RESID 5 (D): C 178.273 178.273 177.940 0.333 RESID 5 (D): CA 56.425 56.425 56.355 0.070 RESID 5 (D): CB 40.172 40.172 39.585 0.587 RESID 5 (D): H 8.064 8.064 8.356 -0.292 RESID 6 (L): N 121.053 121.053 122.446 -1.393 RESID 6 (L): HA 4.028 4.028 4.090 -0.062 RESID 6 (L): C 177.811 177.811 178.321 -0.510 RESID 6 (L): CA 57.926 57.926 57.502 0.424 RESID 6 (L): CB 41.879 41.879 41.800 0.079 RESID 6 (L): H 7.785 7.785 7.756 0.029 RESID 7 (K): N 117.877 117.877 116.482 1.395 RESID 7 (K): HA 3.795 3.795 4.000 -0.205 RESID 7 (K): C 178.710 178.710 178.689 0.021 RESID 7 (K): CA 60.304 60.304 59.396 0.908 RESID 7 (K): CB 32.284 32.284 31.938 0.346 RESID 7 (K): H 7.995 7.995 8.314 -0.319 RESID 8 (E): N 117.399 117.399 119.673 -2.274 RESID 8 (E): HA 4.097 4.097 4.171 -0.074 RESID 8 (E): C 178.916 178.916 179.042 -0.126 RESID 8 (E): CA 58.689 58.689 58.455 0.235 RESID 8 (E): H 7.760 7.760 7.644 0.116 RESID 9 (R): N 120.362 120.362 119.926 0.436 RESID 9 (R): HA 4.058 4.058 4.102 -0.044 RESID 9 (R): C 178.967 178.967 179.320 -0.353 RESID 9 (R): CA 59.329 59.329 59.003 0.326 RESID 9 (R): CB 30.356 30.356 30.073 0.283 RESID 9 (R): H 7.996 7.996 7.967 0.029 RESID 10 (L): N 117.258 117.258 119.151 -1.893 RESID 10 (L): HA 4.086 4.086 4.067 0.019 RESID 10 (L): C 177.566 177.566 178.714 -1.148 RESID 10 (L): CA 57.122 57.122 57.772 -0.650 RESID 10 (L): CB 41.386 41.386 41.605 -0.219 RESID 10 (L): H 8.341 8.341 7.798 0.543 RESID 11 (K): N 119.034 119.034 117.297 1.737 RESID 11 (K): HA 4.039 4.039 4.083 -0.044 RESID 11 (K): C 178.736 178.736 179.132 -0.396 RESID 11 (K): CA 59.135 59.135 59.233 -0.098 RESID 11 (K): H 7.707 7.707 7.454 0.253 RESID 12 (K): N 119.013 119.013 118.909 0.104 RESID 12 (K): HA 4.188 4.188 4.110 0.078 RESID 12 (K): C 178.960 178.960 179.166 -0.206 RESID 12 (K): CA 57.815 57.815 58.622 -0.807 RESID 12 (K): H 7.709 7.709 8.044 -0.335 RESID 13 (L): N 119.078 119.078 119.240 -0.162 RESID 13 (L): HA 4.310 4.310 4.181 0.129 RESID 13 (L): C 177.606 177.606 176.644 0.962 RESID 13 (L): CA 55.418 55.418 55.245 0.173 RESID 13 (L): CB 42.881 42.881 42.647 0.234 RESID 13 (L): H 7.705 7.705 7.469 0.236 RESID 14 (G): N 108.342 108.342 107.291 1.051 RESID 14 (G): C 174.367 174.367 174.786 -0.419 RESID 14 (G): CA 45.958 45.958 45.424 0.534 RESID 14 (G): H 8.107 8.107 7.687 0.420 RESID 15 (M): N 119.054 119.054 116.540 2.514 RESID 15 (M): HA 4.512 4.512 4.822 -0.310 RESID 15 (M): C 175.916 175.916 175.718 0.198 RESID 15 (M): CA 55.467 55.467 55.000 0.467 RESID 15 (M): CB 34.560 34.560 34.478 0.082 RESID 15 (M): H 7.686 7.686 7.547 0.139 RESID 16 (S): N 120.057 120.057 116.435 3.622 RESID 16 (S): HA 4.400 4.400 4.517 -0.117 RESID 16 (S): C 174.742 174.742 175.741 -0.999 RESID 16 (S): CA 57.747 57.747 57.667 0.080 RESID 16 (S): CB 64.785 64.785 64.142 0.643 RESID 16 (S): H 8.948 8.948 8.125 0.823 RESID 17 (E): N 123.142 123.142 125.893 -2.751 RESID 17 (E): HA 3.991 3.991 3.832 0.159 RESID 17 (E): C 178.556 178.556 177.896 0.660 RESID 17 (E): CA 59.710 59.710 60.531 -0.821 RESID 17 (E): CB 29.226 29.226 29.574 -0.348 RESID 17 (E): H 9.035 9.035 8.973 0.062 RESID 18 (E): N 118.705 118.705 119.253 -0.548 RESID 18 (E): HA 4.029 4.029 4.099 -0.070 RESID 18 (E): C 179.173 179.173 178.412 0.761 RESID 18 (E): CA 59.921 59.921 59.451 0.470 RESID 18 (E): CB 28.980 28.980 29.079 -0.099 RESID 18 (E): H 8.790 8.790 8.625 0.165 RESID 19 (C): N 118.720 118.720 118.239 0.481 RESID 19 (C): HA 4.291 4.291 4.096 0.195 RESID 19 (C): C 176.295 176.295 177.297 -1.002 RESID 19 (C): CA 59.285 59.285 62.615 -3.330 RESID 19 (C): CB 40.375 40.375 25.823 14.552 RESID 19 (C): H 7.875 7.875 8.472 -0.597 RESID 20 (R): N 120.027 120.027 119.680 0.347 RESID 20 (R): HA 3.854 3.854 3.910 -0.057 RESID 20 (R): C 178.633 178.633 179.095 -0.462 RESID 20 (R): CA 60.628 60.628 60.036 0.592 RESID 20 (R): CB 29.851 29.851 29.764 0.087 RESID 20 (R): H 8.507 8.507 8.099 0.408 RESID 21 (Q): N 117.558 117.558 117.854 -0.296 RESID 21 (Q): HA 4.024 4.024 4.021 0.003 RESID 21 (Q): C 179.122 179.122 179.005 0.117 RESID 21 (Q): CA 59.044 59.044 58.871 0.173 RESID 21 (Q): CB 28.281 28.281 28.427 -0.146 RESID 21 (Q): H 8.379 8.379 7.956 0.423 RESID 22 (R): N 120.355 120.355 119.648 0.707 RESID 22 (R): HA 4.059 4.059 4.002 0.057 RESID 22 (R): C 178.967 178.967 178.828 0.139 RESID 22 (R): CA 59.416 59.416 59.722 -0.306 RESID 22 (R): H 7.859 7.859 7.865 -0.006 RESID 23 (L): N 120.539 120.539 119.304 1.235 RESID 23 (L): HA 4.048 4.048 4.042 0.006 RESID 23 (L): C 178.890 178.890 179.008 -0.118 RESID 23 (L): CA 58.018 58.018 57.815 0.204 RESID 23 (L): CB 41.428 41.428 41.938 -0.510 RESID 23 (L): H 8.332 8.332 8.273 0.059 RESID 24 (E): N 119.377 119.377 118.317 1.060 RESID 24 (E): HA 3.858 3.858 4.011 -0.152 RESID 24 (E): C 178.762 178.762 178.922 -0.160 RESID 24 (E): CA 59.962 59.962 59.192 0.770 RESID 24 (E): H 8.296 8.296 8.263 0.033 RESID 25 (K): N 118.971 118.971 120.502 -1.531 RESID 25 (K): HA 4.054 4.054 4.136 -0.082 RESID 25 (K): C 178.402 178.402 178.540 -0.138 RESID 25 (K): CA 59.370 59.370 58.558 0.812 RESID 25 (K): CB 32.595 32.595 32.196 0.399 RESID 25 (K): H 7.637 7.637 7.340 0.297 RESID 26 (M): N 117.688 117.688 118.186 -0.498 RESID 26 (M): HA 4.199 4.199 4.528 -0.329 RESID 26 (M): C 178.222 178.222 178.157 0.065 RESID 26 (M): CA 58.414 58.414 58.699 -0.285 RESID 26 (M): CB 33.182 33.182 32.693 0.489 RESID 26 (M): H 7.953 7.953 8.194 -0.241 RESID 27 (C): N 117.669 117.669 118.115 -0.446 RESID 27 (C): HA 4.292 4.292 4.136 0.156 RESID 27 (C): C 176.218 176.218 176.933 -0.715 RESID 27 (C): CA 59.277 59.277 60.916 -1.639 RESID 27 (C): CB 40.302 40.302 26.162 14.140 RESID 27 (C): H 8.264 8.264 8.048 0.216 RESID 28 (K): N 120.893 120.893 119.279 1.614 RESID 28 (K): HA 4.184 4.184 4.187 -0.003 RESID 28 (K): C 177.862 177.862 178.027 -0.165 RESID 28 (K): CA 58.415 58.415 58.378 0.037 RESID 28 (K): CB 33.096 33.096 33.151 -0.055 RESID 28 (K): H 7.983 7.983 7.704 0.279 RESID 29 (E): N 117.203 117.203 121.095 -3.892 RESID 29 (E): HA 4.364 4.364 4.370 -0.006 RESID 29 (E): C 176.937 176.937 175.920 1.017 RESID 29 (E): CA 56.783 56.783 55.560 1.223 RESID 29 (E): CB 30.340 30.340 29.316 1.024 RESID 29 (E): H 8.110 8.110 8.078 0.032 RESID 30 (G): N 109.260 109.260 112.712 -3.452 RESID 30 (G): C 174.162 174.162 172.960 1.202 RESID 30 (G): CA 45.496 45.496 44.757 0.739 RESID 30 (G): H 7.990 7.990 7.995 -0.005 RESID 31 (T): N 113.648 113.648 113.597 0.051 RESID 31 (T): HA 4.594 4.594 4.780 -0.186 RESID 31 (T): C 175.035 175.035 175.297 -0.262 RESID 31 (T): CA 60.974 60.974 60.545 0.428 RESID 31 (T): CB 70.524 70.524 71.838 -1.315 RESID 31 (T): H 8.257 8.257 7.993 0.264 RESID 32 (S): N 118.066 118.066 117.983 0.083 RESID 32 (S): HA 4.360 4.360 4.168 0.192 RESID 32 (S): C 175.472 175.472 176.168 -0.696 RESID 32 (S): CA 59.857 59.857 61.832 -1.975 RESID 32 (S): CB 63.485 63.485 63.401 0.083 RESID 32 (S): H 8.633 8.633 8.844 -0.211 RESID 33 (E): N 122.577 122.577 121.564 1.013 RESID 33 (E): HA 4.209 4.209 4.214 -0.005 RESID 33 (E): C 177.528 177.528 177.842 -0.314 RESID 33 (E): CA 58.406 58.406 59.244 -0.838 RESID 33 (E): CB 29.788 29.788 29.175 0.612 RESID 33 (E): H 8.532 8.532 8.384 0.148 RESID 34 (D): N 120.121 120.121 119.094 1.027 RESID 34 (D): HA 4.487 4.487 4.549 -0.062 RESID 34 (D): C 177.605 177.605 177.856 -0.251 RESID 34 (D): CA 55.826 55.826 56.422 -0.596 RESID 34 (D): CB 40.979 40.979 41.325 -0.346 RESID 34 (D): H 8.122 8.122 7.828 0.294 RESID 35 (A): N 123.997 123.997 122.706 1.291 RESID 35 (A): HA 4.009 4.009 4.023 -0.014 RESID 35 (A): C 178.890 178.890 179.130 -0.240 RESID 35 (A): CA 55.190 55.190 55.004 0.186 RESID 35 (A): CB 18.819 18.819 18.589 0.230 RESID 35 (A): H 8.107 8.107 7.559 0.547 RESID 36 (E): N 117.393 117.393 116.955 0.438 RESID 36 (E): HA 3.917 3.917 3.867 0.050 RESID 36 (E): C 178.505 178.505 178.654 -0.149 RESID 36 (E): CA 59.356 59.356 59.042 0.314 RESID 36 (E): H 8.353 8.353 8.363 -0.010 RESID 37 (R): N 118.853 118.853 118.919 -0.066 RESID 37 (R): HA 4.030 4.030 4.127 -0.097 RESID 37 (R): C 178.556 178.556 178.837 -0.281 RESID 37 (R): CA 58.705 58.705 58.771 -0.066 RESID 37 (R): CB 30.225 30.225 30.044 0.181 RESID 37 (R): H 7.779 7.779 7.427 0.352 RESID 38 (M): N 118.299 118.299 116.927 1.372 RESID 38 (M): HA 4.231 4.231 4.414 -0.183 RESID 38 (M): C 177.811 177.811 177.594 0.217 RESID 38 (M): CA 57.445 57.445 56.258 1.187 RESID 38 (M): CB 32.313 32.313 31.772 0.541 RESID 38 (M): H 7.960 7.960 7.481 0.479 RESID 39 (A): N 121.698 121.698 121.526 0.172 RESID 39 (A): HA 4.063 4.063 4.122 -0.059 RESID 39 (A): C 178.813 178.813 179.086 -0.273 RESID 39 (A): CA 54.480 54.480 54.590 -0.110 RESID 39 (A): CB 18.610 18.610 18.876 -0.266 RESID 39 (A): H 8.125 8.125 7.887 0.238 RESID 40 (R): N 116.657 116.657 116.264 0.393 RESID 40 (R): HA 4.174 4.174 4.089 0.085 RESID 40 (R): C 177.220 177.220 177.912 -0.692 RESID 40 (R): CA 57.811 57.811 58.824 -1.013 RESID 40 (R): CB 30.121 30.121 30.008 0.113 RESID 40 (R): H 7.738 7.738 7.999 -0.261 RESID 41 (N): N 116.193 116.193 117.359 -1.166 RESID 41 (N): HA 4.734 4.734 4.741 -0.007 RESID 41 (N): C 175.369 175.369 176.240 -0.871 RESID 41 (N): CA 53.837 53.837 54.042 -0.205 RESID 41 (N): CB 39.136 39.136 38.066 1.070 RESID 41 (N): H 7.896 7.896 7.739 0.157 RESID 42 (C): N 118.352 118.352 118.728 -0.376 RESID 42 (C): HA 4.563 4.563 4.270 0.293 RESID 42 (C): C 174.213 174.213 175.506 -1.293 RESID 42 (C): CA 57.045 57.045 60.410 -3.365 RESID 42 (C): CB 41.719 41.719 27.675 14.044 RESID 42 (C): H 7.997 7.997 7.602 0.395 RESID 43 (E): N 122.347 122.347 117.842 4.505 RESID 43 (E): HA 4.397 4.397 4.493 -0.096 RESID 43 (E): C 175.369 175.369 175.380 -0.011 RESID 43 (E): CA 56.708 56.708 55.973 0.735 RESID 43 (E): H 8.307 8.307 8.765 -0.458 N HA C CA CB H RESID 3 (C): 1.637 -0.397 0.413 -0.412 12.438 0.768 RESID 4 (E): -1.585 0.102 0.381 -0.130 ----- -0.452 RESID 5 (D): 2.131 0.007 0.333 0.070 0.587 -0.292 RESID 6 (L): -1.393 -0.062 -0.510 0.424 0.079 0.029 RESID 7 (K): 1.395 -0.205 0.021 0.908 0.346 -0.319 RESID 8 (E): -2.274 -0.074 -0.126 0.235 ----- 0.116 RESID 9 (R): 0.436 -0.044 -0.353 0.326 0.283 0.029 RESID 10 (L): -1.893 0.019 -1.148 -0.650 -0.219 0.543 RESID 11 (K): 1.737 -0.044 -0.396 -0.098 ----- 0.253 RESID 12 (K): 0.104 0.078 -0.206 -0.807 ----- -0.335 RESID 13 (L): -0.162 0.129 0.962 0.173 0.234 0.236 RESID 14 (G): 1.051 ----- -0.419 0.534 ----- 0.420 RESID 15 (M): 2.514 -0.310 0.198 0.467 0.082 0.139 RESID 16 (S): 3.622 -0.117 -0.999 0.080 0.643 0.823 RESID 17 (E): -2.751 0.159 0.660 -0.821 -0.348 0.062 RESID 18 (E): -0.548 -0.070 0.761 0.470 -0.099 0.165 RESID 19 (C): 0.481 0.195 -1.002 -3.330 14.552 -0.597 RESID 20 (R): 0.347 -0.057 -0.462 0.592 0.087 0.408 RESID 21 (Q): -0.296 0.003 0.117 0.173 -0.146 0.423 RESID 22 (R): 0.707 0.057 0.139 -0.306 ----- -0.006 RESID 23 (L): 1.235 0.006 -0.118 0.204 -0.510 0.059 RESID 24 (E): 1.060 -0.152 -0.160 0.770 ----- 0.033 RESID 25 (K): -1.531 -0.082 -0.138 0.812 0.399 0.297 RESID 26 (M): -0.498 -0.329 0.065 -0.285 0.489 -0.241 RESID 27 (C): -0.446 0.156 -0.715 -1.639 14.140 0.216 RESID 28 (K): 1.614 -0.003 -0.165 0.037 -0.055 0.279 RESID 29 (E): -3.892 -0.006 1.017 1.223 1.024 0.032 RESID 30 (G): -3.452 ----- 1.202 0.739 ----- -0.005 RESID 31 (T): 0.051 -0.186 -0.262 0.428 -1.315 0.264 RESID 32 (S): 0.083 0.192 -0.696 -1.975 0.083 -0.211 RESID 33 (E): 1.013 -0.005 -0.314 -0.838 0.612 0.148 RESID 34 (D): 1.027 -0.062 -0.251 -0.596 -0.346 0.294 RESID 35 (A): 1.291 -0.014 -0.240 0.186 0.230 0.547 RESID 36 (E): 0.438 0.050 -0.149 0.314 ----- -0.010 RESID 37 (R): -0.066 -0.097 -0.281 -0.066 0.181 0.352 RESID 38 (M): 1.372 -0.183 0.217 1.187 0.541 0.479 RESID 39 (A): 0.172 -0.059 -0.273 -0.110 -0.266 0.238 RESID 40 (R): 0.393 0.085 -0.692 -1.013 0.113 -0.261 RESID 41 (N): -1.166 -0.007 -0.871 -0.205 1.070 0.157 RESID 42 (C): -0.376 0.293 -1.293 -3.365 14.044 0.395 RESID 43 (E): 4.505 -0.096 -0.011 0.735 ----- -0.458 DATA CS_STAT_INFO N RMS: 1.696 ppm Count: 41 Average Difference: -0.197 +/- 1.705 ppm DATA CS_STAT_INFO HA RMS: 0.159 ppm Count: 44 Average Difference: 0.001 +/- 0.160 ppm DATA CS_STAT_INFO C RMS: 0.633 ppm Count: 42 Average Difference: 0.095 +/- 0.634 ppm DATA CS_STAT_INFO CA RMS: 1.002 ppm Count: 42 Average Difference: 0.109 +/- 1.008 ppm DATA CS_STAT_INFO CB RMS: 4.907 ppm Count: 32 Average Difference: -1.838 +/- 4.622 ppm DATA CS_STAT_INFO HN RMS: 0.342 ppm Count: 41 Average Difference: -0.122 +/- 0.323 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.501 4.501 4.539 -0.038 RESID 2 (P): C 178.016 178.016 176.339 1.677 RESID 2 (P): CA 64.811 64.811 62.412 2.399 RESID 2 (P): CB 32.260 32.260 29.701 2.559 RESID 3 (C): N 117.098 117.098 117.506 -0.408 RESID 3 (C): HA 4.510 4.510 4.069 0.441 RESID 3 (C): C 176.295 176.295 176.063 0.232 RESID 3 (C): CA 57.465 57.465 59.373 -1.908 RESID 3 (C): CB 39.971 39.971 25.978 13.993 RESID 3 (C): H 9.130 9.130 8.296 0.834 RESID 4 (E): N 121.091 121.091 120.777 0.314 RESID 4 (E): HA 4.074 4.074 3.935 0.139 RESID 4 (E): C 178.196 178.196 177.821 0.375 RESID 4 (E): CA 59.542 59.542 59.404 0.138 RESID 4 (E): H 8.177 8.177 8.722 -0.545 RESID 5 (D): N 119.768 119.768 119.302 0.466 RESID 5 (D): HA 4.461 4.461 4.552 -0.091 RESID 5 (D): C 178.273 178.273 178.341 -0.068 RESID 5 (D): CA 56.425 56.425 57.132 -0.707 RESID 5 (D): CB 40.172 40.172 40.411 -0.239 RESID 5 (D): H 8.064 8.064 8.349 -0.285 RESID 6 (L): N 121.053 121.053 119.934 1.119 RESID 6 (L): HA 4.028 4.028 4.125 -0.097 RESID 6 (L): C 177.811 177.811 178.129 -0.318 RESID 6 (L): CA 57.926 57.926 57.441 0.485 RESID 6 (L): CB 41.879 41.879 41.989 -0.110 RESID 6 (L): H 7.785 7.785 7.751 0.034 RESID 7 (K): N 117.877 117.877 119.679 -1.802 RESID 7 (K): HA 3.795 3.795 3.881 -0.086 RESID 7 (K): C 178.710 178.710 178.615 0.095 RESID 7 (K): CA 60.304 60.304 59.734 0.570 RESID 7 (K): CB 32.284 32.284 32.508 -0.224 RESID 7 (K): H 7.995 7.995 8.056 -0.061 RESID 8 (E): N 117.399 117.399 117.556 -0.157 RESID 8 (E): HA 4.097 4.097 4.039 0.058 RESID 8 (E): C 178.916 178.916 179.019 -0.103 RESID 8 (E): CA 58.689 58.689 59.156 -0.467 RESID 8 (E): H 7.760 7.760 8.078 -0.318 RESID 9 (R): N 120.362 120.362 119.963 0.399 RESID 9 (R): HA 4.058 4.058 4.053 0.005 RESID 9 (R): C 178.967 178.967 178.920 0.047 RESID 9 (R): CA 59.329 59.329 59.014 0.314 RESID 9 (R): CB 30.356 30.356 29.983 0.374 RESID 9 (R): H 7.996 7.996 7.482 0.514 RESID 10 (L): N 117.258 117.258 119.294 -2.036 RESID 10 (L): HA 4.086 4.086 3.999 0.087 RESID 10 (L): C 177.566 177.566 179.011 -1.445 RESID 10 (L): CA 57.122 57.122 58.050 -0.927 RESID 10 (L): CB 41.386 41.386 41.361 0.025 RESID 10 (L): H 8.341 8.341 7.602 0.739 RESID 11 (K): N 119.034 119.034 117.633 1.401 RESID 11 (K): HA 4.039 4.039 4.034 0.005 RESID 11 (K): C 178.736 178.736 179.226 -0.490 RESID 11 (K): CA 59.135 59.135 59.311 -0.176 RESID 11 (K): H 7.707 7.707 7.586 0.121 RESID 12 (K): N 119.013 119.013 119.730 -0.717 RESID 12 (K): HA 4.188 4.188 4.122 0.066 RESID 12 (K): C 178.960 178.960 179.295 -0.335 RESID 12 (K): CA 57.815 57.815 58.306 -0.491 RESID 12 (K): H 7.709 7.709 7.725 -0.016 RESID 13 (L): N 119.078 119.078 117.802 1.276 RESID 13 (L): HA 4.310 4.310 4.183 0.127 RESID 13 (L): C 177.606 177.606 177.471 0.135 RESID 13 (L): CA 55.418 55.418 55.214 0.204 RESID 13 (L): CB 42.881 42.881 42.505 0.376 RESID 13 (L): H 7.705 7.705 8.150 -0.445 RESID 14 (G): N 108.342 108.342 107.951 0.391 RESID 14 (G): C 174.367 174.367 174.742 -0.375 RESID 14 (G): CA 45.958 45.958 45.357 0.601 RESID 14 (G): H 8.107 8.107 7.499 0.608 RESID 15 (M): N 119.054 119.054 116.922 2.132 RESID 15 (M): HA 4.512 4.512 4.678 -0.166 RESID 15 (M): C 175.916 175.916 175.980 -0.064 RESID 15 (M): CA 55.467 55.467 55.154 0.312 RESID 15 (M): CB 34.560 34.560 33.701 0.859 RESID 15 (M): H 7.686 7.686 7.568 0.118 RESID 16 (S): N 120.057 120.057 115.352 4.705 RESID 16 (S): HA 4.400 4.400 4.390 0.010 RESID 16 (S): C 174.742 174.742 175.626 -0.884 RESID 16 (S): CA 57.747 57.747 58.484 -0.737 RESID 16 (S): CB 64.785 64.785 63.771 1.014 RESID 16 (S): H 8.948 8.948 8.759 0.189 RESID 17 (E): N 123.142 123.142 123.916 -0.774 RESID 17 (E): HA 3.991 3.991 3.989 0.002 RESID 17 (E): C 178.556 178.556 178.919 -0.363 RESID 17 (E): CA 59.710 59.710 59.279 0.431 RESID 17 (E): CB 29.226 29.226 29.680 -0.454 RESID 17 (E): H 9.035 9.035 8.953 0.082 RESID 18 (E): N 118.705 118.705 119.798 -1.093 RESID 18 (E): HA 4.029 4.029 4.154 -0.125 RESID 18 (E): C 179.173 179.173 178.291 0.882 RESID 18 (E): CA 59.921 59.921 59.202 0.719 RESID 18 (E): CB 28.980 28.980 29.598 -0.618 RESID 18 (E): H 8.790 8.790 8.615 0.175 RESID 19 (C): N 118.720 118.720 119.128 -0.408 RESID 19 (C): HA 4.291 4.291 4.261 0.030 RESID 19 (C): C 176.295 176.295 177.249 -0.954 RESID 19 (C): CA 59.285 59.285 62.015 -2.730 RESID 19 (C): CB 40.375 40.375 26.496 13.879 RESID 19 (C): H 7.875 7.875 7.408 0.467 RESID 20 (R): N 120.027 120.027 119.463 0.564 RESID 20 (R): HA 3.854 3.854 4.076 -0.222 RESID 20 (R): C 178.633 178.633 178.934 -0.301 RESID 20 (R): CA 60.628 60.628 58.491 2.137 RESID 20 (R): CB 29.851 29.851 28.264 1.587 RESID 20 (R): H 8.507 8.507 7.968 0.539 RESID 21 (Q): N 117.558 117.558 118.758 -1.200 RESID 21 (Q): HA 4.024 4.024 4.371 -0.347 RESID 21 (Q): C 179.122 179.122 178.519 0.603 RESID 21 (Q): CA 59.044 59.044 58.311 0.733 RESID 21 (Q): CB 28.281 28.281 28.498 -0.217 RESID 21 (Q): H 8.379 8.379 7.782 0.597 RESID 22 (R): N 120.355 120.355 119.980 0.375 RESID 22 (R): HA 4.059 4.059 4.109 -0.050 RESID 22 (R): C 178.967 178.967 178.680 0.287 RESID 22 (R): CA 59.416 59.416 59.451 -0.035 RESID 22 (R): H 7.859 7.859 7.866 -0.007 RESID 23 (L): N 120.539 120.539 119.238 1.301 RESID 23 (L): HA 4.048 4.048 4.087 -0.039 RESID 23 (L): C 178.890 178.890 178.683 0.207 RESID 23 (L): CA 58.018 58.018 57.663 0.355 RESID 23 (L): CB 41.428 41.428 41.871 -0.443 RESID 23 (L): H 8.332 8.332 7.912 0.420 RESID 24 (E): N 119.377 119.377 118.122 1.255 RESID 24 (E): HA 3.858 3.858 3.997 -0.139 RESID 24 (E): C 178.762 178.762 178.464 0.298 RESID 24 (E): CA 59.962 59.962 58.916 1.046 RESID 24 (E): H 8.296 8.296 8.436 -0.140 RESID 25 (K): N 118.971 118.971 120.728 -1.757 RESID 25 (K): HA 4.054 4.054 4.075 -0.021 RESID 25 (K): C 178.402 178.402 178.830 -0.428 RESID 25 (K): CA 59.370 59.370 59.065 0.305 RESID 25 (K): CB 32.595 32.595 32.306 0.289 RESID 25 (K): H 7.637 7.637 7.475 0.162 RESID 26 (M): N 117.688 117.688 117.914 -0.226 RESID 26 (M): HA 4.199 4.199 4.151 0.048 RESID 26 (M): C 178.222 178.222 178.184 0.038 RESID 26 (M): CA 58.414 58.414 58.483 -0.070 RESID 26 (M): CB 33.182 33.182 32.547 0.635 RESID 26 (M): H 7.953 7.953 7.771 0.182 RESID 27 (C): N 117.669 117.669 117.343 0.326 RESID 27 (C): HA 4.292 4.292 4.205 0.087 RESID 27 (C): C 176.218 176.218 176.290 -0.072 RESID 27 (C): CA 59.277 59.277 61.016 -1.739 RESID 27 (C): CB 40.302 40.302 26.490 13.812 RESID 27 (C): H 8.264 8.264 8.047 0.217 RESID 28 (K): N 120.893 120.893 117.386 3.507 RESID 28 (K): HA 4.184 4.184 4.255 -0.071 RESID 28 (K): C 177.862 177.862 178.811 -0.949 RESID 28 (K): CA 58.415 58.415 58.239 0.176 RESID 28 (K): CB 33.096 33.096 32.697 0.399 RESID 28 (K): H 7.983 7.983 7.443 0.540 RESID 29 (E): N 117.203 117.203 119.462 -2.259 RESID 29 (E): HA 4.364 4.364 4.311 0.053 RESID 29 (E): C 176.937 176.937 176.543 0.394 RESID 29 (E): CA 56.783 56.783 57.049 -0.266 RESID 29 (E): CB 30.340 30.340 30.114 0.226 RESID 29 (E): H 8.110 8.110 8.143 -0.033 RESID 30 (G): N 109.260 109.260 108.655 0.605 RESID 30 (G): C 174.162 174.162 173.687 0.475 RESID 30 (G): CA 45.496 45.496 45.106 0.390 RESID 30 (G): H 7.990 7.990 7.740 0.250 RESID 31 (T): N 113.648 113.648 112.935 0.713 RESID 31 (T): HA 4.594 4.594 4.641 -0.047 RESID 31 (T): C 175.035 175.035 175.118 -0.083 RESID 31 (T): CA 60.974 60.974 60.408 0.566 RESID 31 (T): CB 70.524 70.524 72.115 -1.591 RESID 31 (T): H 8.257 8.257 7.849 0.408 RESID 32 (S): N 118.066 118.066 117.479 0.587 RESID 32 (S): HA 4.360 4.360 4.135 0.225 RESID 32 (S): C 175.472 175.472 176.247 -0.775 RESID 32 (S): CA 59.857 59.857 61.830 -1.973 RESID 32 (S): CB 63.485 63.485 63.007 0.478 RESID 32 (S): H 8.633 8.633 8.833 -0.200 RESID 33 (E): N 122.577 122.577 122.296 0.281 RESID 33 (E): HA 4.209 4.209 4.075 0.134 RESID 33 (E): C 177.528 177.528 178.562 -1.034 RESID 33 (E): CA 58.406 58.406 59.462 -1.056 RESID 33 (E): CB 29.788 29.788 29.030 0.758 RESID 33 (E): H 8.532 8.532 8.465 0.067 RESID 34 (D): N 120.121 120.121 119.546 0.575 RESID 34 (D): HA 4.487 4.487 4.382 0.105 RESID 34 (D): C 177.605 177.605 178.113 -0.508 RESID 34 (D): CA 55.826 55.826 57.052 -1.226 RESID 34 (D): CB 40.979 40.979 40.758 0.221 RESID 34 (D): H 8.122 8.122 7.790 0.332 RESID 35 (A): N 123.997 123.997 123.009 0.988 RESID 35 (A): HA 4.009 4.009 3.974 0.035 RESID 35 (A): C 178.890 178.890 179.050 -0.160 RESID 35 (A): CA 55.190 55.190 55.369 -0.179 RESID 35 (A): CB 18.819 18.819 18.625 0.194 RESID 35 (A): H 8.107 8.107 7.553 0.554 RESID 36 (E): N 117.393 117.393 118.107 -0.714 RESID 36 (E): HA 3.917 3.917 3.940 -0.023 RESID 36 (E): C 178.505 178.505 178.652 -0.147 RESID 36 (E): CA 59.356 59.356 58.825 0.531 RESID 36 (E): H 8.353 8.353 8.009 0.344 RESID 37 (R): N 118.853 118.853 121.110 -2.257 RESID 37 (R): HA 4.030 4.030 4.066 -0.036 RESID 37 (R): C 178.556 178.556 178.315 0.241 RESID 37 (R): CA 58.705 58.705 59.146 -0.441 RESID 37 (R): CB 30.225 30.225 30.228 -0.003 RESID 37 (R): H 7.779 7.779 7.860 -0.081 RESID 38 (M): N 118.299 118.299 115.514 2.785 RESID 38 (M): HA 4.231 4.231 4.440 -0.209 RESID 38 (M): C 177.811 177.811 178.265 -0.454 RESID 38 (M): CA 57.445 57.445 56.218 1.227 RESID 38 (M): CB 32.313 32.313 32.309 0.004 RESID 38 (M): H 7.960 7.960 7.761 0.199 RESID 39 (A): N 121.698 121.698 123.046 -1.348 RESID 39 (A): HA 4.063 4.063 4.090 -0.027 RESID 39 (A): C 178.813 178.813 178.684 0.129 RESID 39 (A): CA 54.480 54.480 54.953 -0.473 RESID 39 (A): CB 18.610 18.610 18.729 -0.119 RESID 39 (A): H 8.125 8.125 8.090 0.035 RESID 40 (R): N 116.657 116.657 116.634 0.023 RESID 40 (R): HA 4.174 4.174 4.268 -0.094 RESID 40 (R): C 177.220 177.220 177.242 -0.022 RESID 40 (R): CA 57.811 57.811 58.232 -0.421 RESID 40 (R): CB 30.121 30.121 29.815 0.306 RESID 40 (R): H 7.738 7.738 7.992 -0.254 RESID 41 (N): N 116.193 116.193 115.663 0.530 RESID 41 (N): HA 4.734 4.734 4.728 0.007 RESID 41 (N): C 175.369 175.369 175.058 0.311 RESID 41 (N): CA 53.837 53.837 54.653 -0.816 RESID 41 (N): CB 39.136 39.136 39.482 -0.346 RESID 41 (N): H 7.896 7.896 7.987 -0.091 RESID 42 (C): N 118.352 118.352 118.858 -0.506 RESID 42 (C): HA 4.563 4.563 4.607 -0.044 RESID 42 (C): C 174.213 174.213 175.784 -1.571 RESID 42 (C): CA 57.045 57.045 60.793 -3.748 RESID 42 (C): CB 41.719 41.719 28.647 13.072 RESID 42 (C): H 7.997 7.997 7.999 -0.002 RESID 43 (E): N 122.347 122.347 118.864 3.483 RESID 43 (E): HA 4.397 4.397 4.664 -0.267 RESID 43 (E): C 175.369 175.369 175.930 -0.561 RESID 43 (E): CA 56.708 56.708 56.578 0.130 RESID 43 (E): H 8.307 8.307 8.786 -0.479 N HA C CA CB H RESID 3 (C): -0.408 0.441 0.232 -1.908 13.993 0.834 RESID 4 (E): 0.314 0.139 0.375 0.138 ----- -0.545 RESID 5 (D): 0.466 -0.091 -0.068 -0.707 -0.239 -0.285 RESID 6 (L): 1.119 -0.097 -0.318 0.485 -0.110 0.034 RESID 7 (K): -1.802 -0.086 0.095 0.570 -0.224 -0.061 RESID 8 (E): -0.157 0.058 -0.103 -0.467 ----- -0.318 RESID 9 (R): 0.399 0.005 0.047 0.314 0.374 0.514 RESID 10 (L): -2.036 0.087 -1.445 -0.927 0.025 0.739 RESID 11 (K): 1.401 0.005 -0.490 -0.176 ----- 0.121 RESID 12 (K): -0.717 0.066 -0.335 -0.491 ----- -0.016 RESID 13 (L): 1.276 0.127 0.135 0.204 0.376 -0.445 RESID 14 (G): 0.391 ----- -0.375 0.601 ----- 0.608 RESID 15 (M): 2.132 -0.166 -0.064 0.312 0.859 0.118 RESID 16 (S): 4.705 0.010 -0.884 -0.737 1.014 0.189 RESID 17 (E): -0.774 0.002 -0.363 0.431 -0.454 0.082 RESID 18 (E): -1.093 -0.125 0.882 0.719 -0.618 0.175 RESID 19 (C): -0.408 0.030 -0.954 -2.730 13.879 0.467 RESID 20 (R): 0.564 -0.222 -0.301 2.137 1.587 0.539 RESID 21 (Q): -1.200 -0.347 0.603 0.733 -0.217 0.597 RESID 22 (R): 0.375 -0.050 0.287 -0.035 ----- -0.007 RESID 23 (L): 1.301 -0.039 0.207 0.355 -0.443 0.420 RESID 24 (E): 1.255 -0.139 0.298 1.046 ----- -0.140 RESID 25 (K): -1.757 -0.021 -0.428 0.305 0.289 0.162 RESID 26 (M): -0.226 0.048 0.038 -0.070 0.635 0.182 RESID 27 (C): 0.326 0.087 -0.072 -1.739 13.812 0.217 RESID 28 (K): 3.507 -0.071 -0.949 0.176 0.399 0.540 RESID 29 (E): -2.259 0.053 0.394 -0.266 0.226 -0.033 RESID 30 (G): 0.605 ----- 0.475 0.390 ----- 0.250 RESID 31 (T): 0.713 -0.047 -0.083 0.566 -1.591 0.408 RESID 32 (S): 0.587 0.225 -0.775 -1.973 0.478 -0.200 RESID 33 (E): 0.281 0.134 -1.034 -1.056 0.758 0.067 RESID 34 (D): 0.575 0.105 -0.508 -1.226 0.221 0.332 RESID 35 (A): 0.988 0.035 -0.160 -0.179 0.194 0.554 RESID 36 (E): -0.714 -0.023 -0.147 0.531 ----- 0.344 RESID 37 (R): -2.257 -0.036 0.241 -0.441 -0.003 -0.081 RESID 38 (M): 2.785 -0.209 -0.454 1.227 0.004 0.199 RESID 39 (A): -1.348 -0.027 0.129 -0.473 -0.119 0.035 RESID 40 (R): 0.023 -0.094 -0.022 -0.421 0.306 -0.254 RESID 41 (N): 0.530 0.007 0.311 -0.816 -0.346 -0.091 RESID 42 (C): -0.506 -0.044 -1.571 -3.748 13.072 -0.002 RESID 43 (E): 3.483 -0.267 -0.561 0.130 ----- -0.479 DATA CS_STAT_INFO N RMS: 1.550 ppm Count: 41 Average Difference: -0.303 +/- 1.539 ppm DATA CS_STAT_INFO HA RMS: 0.158 ppm Count: 44 Average Difference: 0.019 +/- 0.158 ppm DATA CS_STAT_INFO C RMS: 0.610 ppm Count: 42 Average Difference: 0.144 +/- 0.600 ppm DATA CS_STAT_INFO CA RMS: 1.142 ppm Count: 42 Average Difference: 0.162 +/- 1.144 ppm DATA CS_STAT_INFO CB RMS: 4.894 ppm Count: 32 Average Difference: -1.897 +/- 4.584 ppm DATA CS_STAT_INFO HN RMS: 0.359 ppm Count: 41 Average Difference: -0.141 +/- 0.334 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.501 4.501 4.409 0.092 RESID 2 (P): C 178.016 178.016 176.851 1.165 RESID 2 (P): CA 64.811 64.811 64.653 0.158 RESID 2 (P): CB 32.260 32.260 32.554 -0.294 RESID 3 (C): N 117.098 117.098 114.739 2.359 RESID 3 (C): HA 4.510 4.510 4.802 -0.292 RESID 3 (C): C 176.295 176.295 176.178 0.117 RESID 3 (C): CA 57.465 57.465 58.286 -0.821 RESID 3 (C): CB 39.971 39.971 27.223 12.748 RESID 3 (C): H 9.130 9.130 8.130 1.000 RESID 4 (E): N 121.091 121.091 121.944 -0.853 RESID 4 (E): HA 4.074 4.074 3.941 0.133 RESID 4 (E): C 178.196 178.196 177.692 0.504 RESID 4 (E): CA 59.542 59.542 59.448 0.094 RESID 4 (E): H 8.177 8.177 8.767 -0.590 RESID 5 (D): N 119.768 119.768 120.019 -0.251 RESID 5 (D): HA 4.461 4.461 4.391 0.070 RESID 5 (D): C 178.273 178.273 178.027 0.246 RESID 5 (D): CA 56.425 56.425 57.102 -0.677 RESID 5 (D): CB 40.172 40.172 40.228 -0.056 RESID 5 (D): H 8.064 8.064 8.386 -0.322 RESID 6 (L): N 121.053 121.053 120.073 0.980 RESID 6 (L): HA 4.028 4.028 4.044 -0.016 RESID 6 (L): C 177.811 177.811 178.239 -0.428 RESID 6 (L): CA 57.926 57.926 57.875 0.051 RESID 6 (L): CB 41.879 41.879 41.918 -0.039 RESID 6 (L): H 7.785 7.785 7.831 -0.046 RESID 7 (K): N 117.877 117.877 118.976 -1.099 RESID 7 (K): HA 3.795 3.795 3.892 -0.097 RESID 7 (K): C 178.710 178.710 178.961 -0.251 RESID 7 (K): CA 60.304 60.304 59.698 0.606 RESID 7 (K): CB 32.284 32.284 32.306 -0.022 RESID 7 (K): H 7.995 7.995 7.958 0.037 RESID 8 (E): N 117.399 117.399 118.137 -0.738 RESID 8 (E): HA 4.097 4.097 4.104 -0.007 RESID 8 (E): C 178.916 178.916 179.087 -0.171 RESID 8 (E): CA 58.689 58.689 58.736 -0.047 RESID 8 (E): H 7.760 7.760 7.908 -0.148 RESID 9 (R): N 120.362 120.362 120.603 -0.241 RESID 9 (R): HA 4.058 4.058 4.062 -0.004 RESID 9 (R): C 178.967 178.967 178.706 0.261 RESID 9 (R): CA 59.329 59.329 59.218 0.111 RESID 9 (R): CB 30.356 30.356 29.985 0.371 RESID 9 (R): H 7.996 7.996 7.919 0.077 RESID 10 (L): N 117.258 117.258 119.456 -2.198 RESID 10 (L): HA 4.086 4.086 4.040 0.046 RESID 10 (L): C 177.566 177.566 179.283 -1.717 RESID 10 (L): CA 57.122 57.122 57.817 -0.695 RESID 10 (L): CB 41.386 41.386 41.619 -0.233 RESID 10 (L): H 8.341 8.341 7.907 0.434 RESID 11 (K): N 119.034 119.034 117.435 1.599 RESID 11 (K): HA 4.039 4.039 4.004 0.035 RESID 11 (K): C 178.736 178.736 178.918 -0.182 RESID 11 (K): CA 59.135 59.135 59.277 -0.142 RESID 11 (K): H 7.707 7.707 7.642 0.065 RESID 12 (K): N 119.013 119.013 119.227 -0.214 RESID 12 (K): HA 4.188 4.188 4.169 0.019 RESID 12 (K): C 178.960 178.960 178.240 0.720 RESID 12 (K): CA 57.815 57.815 58.180 -0.365 RESID 12 (K): H 7.709 7.709 7.534 0.175 RESID 13 (L): N 119.078 119.078 118.641 0.437 RESID 13 (L): HA 4.310 4.310 4.362 -0.052 RESID 13 (L): C 177.606 177.606 176.700 0.906 RESID 13 (L): CA 55.418 55.418 54.654 0.764 RESID 13 (L): CB 42.881 42.881 43.310 -0.430 RESID 13 (L): H 7.705 7.705 7.749 -0.044 RESID 14 (G): N 108.342 108.342 108.342 0.000 RESID 14 (G): C 174.367 174.367 173.124 1.243 RESID 14 (G): CA 45.958 45.958 45.154 0.804 RESID 14 (G): H 8.107 8.107 7.966 0.141 RESID 15 (M): N 119.054 119.054 118.326 0.728 RESID 15 (M): HA 4.512 4.512 5.163 -0.651 RESID 15 (M): C 175.916 175.916 175.089 0.827 RESID 15 (M): CA 55.467 55.467 52.836 2.631 RESID 15 (M): CB 34.560 34.560 35.675 -1.115 RESID 15 (M): H 7.686 7.686 7.862 -0.176 RESID 16 (S): N 120.057 120.057 116.644 3.413 RESID 16 (S): HA 4.400 4.400 4.308 0.092 RESID 16 (S): C 174.742 174.742 175.720 -0.978 RESID 16 (S): CA 57.747 57.747 59.400 -1.653 RESID 16 (S): CB 64.785 64.785 63.649 1.136 RESID 16 (S): H 8.948 8.948 8.460 0.488 RESID 17 (E): N 123.142 123.142 124.358 -1.216 RESID 17 (E): HA 3.991 3.991 3.945 0.046 RESID 17 (E): C 178.556 178.556 178.600 -0.044 RESID 17 (E): CA 59.710 59.710 59.850 -0.140 RESID 17 (E): CB 29.226 29.226 29.722 -0.496 RESID 17 (E): H 9.035 9.035 8.985 0.050 RESID 18 (E): N 118.705 118.705 118.943 -0.238 RESID 18 (E): HA 4.029 4.029 4.080 -0.051 RESID 18 (E): C 179.173 179.173 178.568 0.605 RESID 18 (E): CA 59.921 59.921 58.965 0.956 RESID 18 (E): CB 28.980 28.980 29.419 -0.439 RESID 18 (E): H 8.790 8.790 8.781 0.009 RESID 19 (C): N 118.720 118.720 118.316 0.404 RESID 19 (C): HA 4.291 4.291 4.294 -0.003 RESID 19 (C): C 176.295 176.295 177.193 -0.898 RESID 19 (C): CA 59.285 59.285 62.031 -2.746 RESID 19 (C): CB 40.375 40.375 26.562 13.813 RESID 19 (C): H 7.875 7.875 7.917 -0.042 RESID 20 (R): N 120.027 120.027 119.429 0.598 RESID 20 (R): HA 3.854 3.854 3.987 -0.133 RESID 20 (R): C 178.633 178.633 178.940 -0.307 RESID 20 (R): CA 60.628 60.628 59.384 1.244 RESID 20 (R): CB 29.851 29.851 29.478 0.373 RESID 20 (R): H 8.507 8.507 7.791 0.716 RESID 21 (Q): N 117.558 117.558 118.343 -0.785 RESID 21 (Q): HA 4.024 4.024 4.035 -0.011 RESID 21 (Q): C 179.122 179.122 178.580 0.542 RESID 21 (Q): CA 59.044 59.044 58.844 0.200 RESID 21 (Q): CB 28.281 28.281 28.420 -0.139 RESID 21 (Q): H 8.379 8.379 8.009 0.370 RESID 22 (R): N 120.355 120.355 119.840 0.515 RESID 22 (R): HA 4.059 4.059 4.120 -0.061 RESID 22 (R): C 178.967 178.967 178.793 0.174 RESID 22 (R): CA 59.416 59.416 59.034 0.382 RESID 22 (R): H 7.859 7.859 7.663 0.196 RESID 23 (L): N 120.539 120.539 119.711 0.828 RESID 23 (L): HA 4.048 4.048 4.007 0.041 RESID 23 (L): C 178.890 178.890 178.730 0.160 RESID 23 (L): CA 58.018 58.018 58.149 -0.131 RESID 23 (L): CB 41.428 41.428 41.667 -0.239 RESID 23 (L): H 8.332 8.332 8.204 0.128 RESID 24 (E): N 119.377 119.377 118.276 1.101 RESID 24 (E): HA 3.858 3.858 3.995 -0.137 RESID 24 (E): C 178.762 178.762 178.647 0.115 RESID 24 (E): CA 59.962 59.962 58.845 1.117 RESID 24 (E): H 8.296 8.296 8.668 -0.372 RESID 25 (K): N 118.971 118.971 120.293 -1.322 RESID 25 (K): HA 4.054 4.054 4.119 -0.065 RESID 25 (K): C 178.402 178.402 178.860 -0.458 RESID 25 (K): CA 59.370 59.370 58.646 0.724 RESID 25 (K): CB 32.595 32.595 31.929 0.666 RESID 25 (K): H 7.637 7.637 7.350 0.287 RESID 26 (M): N 117.688 117.688 117.787 -0.099 RESID 26 (M): HA 4.199 4.199 4.398 -0.199 RESID 26 (M): C 178.222 178.222 178.006 0.216 RESID 26 (M): CA 58.414 58.414 57.631 0.783 RESID 26 (M): CB 33.182 33.182 31.834 1.349 RESID 26 (M): H 7.953 7.953 7.792 0.161 RESID 27 (C): N 117.669 117.669 117.637 0.032 RESID 27 (C): HA 4.292 4.292 4.261 0.031 RESID 27 (C): C 176.218 176.218 176.793 -0.575 RESID 27 (C): CA 59.277 59.277 60.479 -1.202 RESID 27 (C): CB 40.302 40.302 26.507 13.795 RESID 27 (C): H 8.264 8.264 8.048 0.216 RESID 28 (K): N 120.893 120.893 118.727 2.166 RESID 28 (K): HA 4.184 4.184 4.287 -0.103 RESID 28 (K): C 177.862 177.862 178.078 -0.216 RESID 28 (K): CA 58.415 58.415 57.440 0.976 RESID 28 (K): CB 33.096 33.096 33.359 -0.264 RESID 28 (K): H 7.983 7.983 7.915 0.068 RESID 29 (E): N 117.203 117.203 121.644 -4.441 RESID 29 (E): HA 4.364 4.364 4.321 0.043 RESID 29 (E): C 176.937 176.937 176.054 0.883 RESID 29 (E): CA 56.783 56.783 55.672 1.111 RESID 29 (E): CB 30.340 30.340 28.914 1.426 RESID 29 (E): H 8.110 8.110 7.983 0.127 RESID 30 (G): N 109.260 109.260 112.175 -2.915 RESID 30 (G): C 174.162 174.162 173.138 1.024 RESID 30 (G): CA 45.496 45.496 45.373 0.123 RESID 30 (G): H 7.990 7.990 7.856 0.134 RESID 31 (T): N 113.648 113.648 113.665 -0.017 RESID 31 (T): HA 4.594 4.594 4.761 -0.167 RESID 31 (T): C 175.035 175.035 175.054 -0.019 RESID 31 (T): CA 60.974 60.974 60.981 -0.007 RESID 31 (T): CB 70.524 70.524 72.092 -1.568 RESID 31 (T): H 8.257 8.257 8.168 0.089 RESID 32 (S): N 118.066 118.066 117.676 0.390 RESID 32 (S): HA 4.360 4.360 4.130 0.230 RESID 32 (S): C 175.472 175.472 175.713 -0.241 RESID 32 (S): CA 59.857 59.857 61.668 -1.811 RESID 32 (S): CB 63.485 63.485 63.259 0.226 RESID 32 (S): H 8.633 8.633 8.844 -0.211 RESID 33 (E): N 122.577 122.577 122.316 0.261 RESID 33 (E): HA 4.209 4.209 4.209 0.000 RESID 33 (E): C 177.528 177.528 178.280 -0.752 RESID 33 (E): CA 58.406 58.406 59.450 -1.044 RESID 33 (E): CB 29.788 29.788 28.802 0.986 RESID 33 (E): H 8.532 8.532 8.400 0.132 RESID 34 (D): N 120.121 120.121 119.800 0.321 RESID 34 (D): HA 4.487 4.487 4.381 0.106 RESID 34 (D): C 177.605 177.605 178.278 -0.673 RESID 34 (D): CA 55.826 55.826 57.032 -1.206 RESID 34 (D): CB 40.979 40.979 40.421 0.558 RESID 34 (D): H 8.122 8.122 7.860 0.262 RESID 35 (A): N 123.997 123.997 122.710 1.287 RESID 35 (A): HA 4.009 4.009 3.932 0.077 RESID 35 (A): C 178.890 178.890 179.126 -0.236 RESID 35 (A): CA 55.190 55.190 55.333 -0.143 RESID 35 (A): CB 18.819 18.819 18.518 0.301 RESID 35 (A): H 8.107 8.107 7.535 0.572 RESID 36 (E): N 117.393 117.393 117.509 -0.116 RESID 36 (E): HA 3.917 3.917 4.046 -0.129 RESID 36 (E): C 178.505 178.505 179.094 -0.589 RESID 36 (E): CA 59.356 59.356 59.072 0.284 RESID 36 (E): H 8.353 8.353 7.898 0.455 RESID 37 (R): N 118.853 118.853 119.657 -0.804 RESID 37 (R): HA 4.030 4.030 4.170 -0.140 RESID 37 (R): C 178.556 178.556 179.012 -0.456 RESID 37 (R): CA 58.705 58.705 57.951 0.754 RESID 37 (R): CB 30.225 30.225 29.691 0.534 RESID 37 (R): H 7.779 7.779 7.934 -0.155 RESID 38 (M): N 118.299 118.299 117.637 0.662 RESID 38 (M): HA 4.231 4.231 4.439 -0.208 RESID 38 (M): C 177.811 177.811 178.261 -0.450 RESID 38 (M): CA 57.445 57.445 56.639 0.805 RESID 38 (M): CB 32.313 32.313 31.844 0.469 RESID 38 (M): H 7.960 7.960 7.795 0.165 RESID 39 (A): N 121.698 121.698 122.782 -1.084 RESID 39 (A): HA 4.063 4.063 4.089 -0.026 RESID 39 (A): C 178.813 178.813 179.179 -0.366 RESID 39 (A): CA 54.480 54.480 55.134 -0.654 RESID 39 (A): CB 18.610 18.610 18.584 0.026 RESID 39 (A): H 8.125 8.125 8.134 -0.009 RESID 40 (R): N 116.657 116.657 116.779 -0.122 RESID 40 (R): HA 4.174 4.174 4.113 0.061 RESID 40 (R): C 177.220 177.220 178.113 -0.893 RESID 40 (R): CA 57.811 57.811 58.493 -0.682 RESID 40 (R): CB 30.121 30.121 30.058 0.063 RESID 40 (R): H 7.738 7.738 7.820 -0.082 RESID 41 (N): N 116.193 116.193 116.183 0.010 RESID 41 (N): HA 4.734 4.734 4.664 0.070 RESID 41 (N): C 175.369 175.369 176.057 -0.688 RESID 41 (N): CA 53.837 53.837 54.643 -0.806 RESID 41 (N): CB 39.136 39.136 39.374 -0.238 RESID 41 (N): H 7.896 7.896 8.039 -0.143 RESID 42 (C): N 118.352 118.352 119.870 -1.518 RESID 42 (C): HA 4.563 4.563 4.367 0.196 RESID 42 (C): C 174.213 174.213 174.964 -0.751 RESID 42 (C): CA 57.045 57.045 59.994 -2.949 RESID 42 (C): CB 41.719 41.719 28.033 13.686 RESID 42 (C): H 7.997 7.997 7.917 0.080 RESID 43 (E): N 122.347 122.347 122.352 -0.005 RESID 43 (E): HA 4.397 4.397 3.875 0.522 RESID 43 (E): C 175.369 175.369 175.552 -0.183 RESID 43 (E): CA 56.708 56.708 57.153 -0.445 RESID 43 (E): H 8.307 8.307 8.249 0.058 N HA C CA CB H RESID 3 (C): 2.359 -0.292 0.117 -0.821 12.748 1.000 RESID 4 (E): -0.853 0.133 0.504 0.094 ----- -0.590 RESID 5 (D): -0.251 0.070 0.246 -0.677 -0.056 -0.322 RESID 6 (L): 0.980 -0.016 -0.428 0.051 -0.039 -0.046 RESID 7 (K): -1.099 -0.097 -0.251 0.606 -0.022 0.037 RESID 8 (E): -0.738 -0.007 -0.171 -0.047 ----- -0.148 RESID 9 (R): -0.241 -0.004 0.261 0.111 0.371 0.077 RESID 10 (L): -2.198 0.046 -1.717 -0.695 -0.233 0.434 RESID 11 (K): 1.599 0.035 -0.182 -0.142 ----- 0.065 RESID 12 (K): -0.214 0.019 0.720 -0.365 ----- 0.175 RESID 13 (L): 0.437 -0.052 0.906 0.764 -0.430 -0.044 RESID 14 (G): 0.000 ----- 1.243 0.804 ----- 0.141 RESID 15 (M): 0.728 -0.651 0.827 2.631 -1.115 -0.176 RESID 16 (S): 3.413 0.092 -0.978 -1.653 1.136 0.488 RESID 17 (E): -1.216 0.046 -0.044 -0.140 -0.496 0.050 RESID 18 (E): -0.238 -0.051 0.605 0.956 -0.439 0.009 RESID 19 (C): 0.404 -0.003 -0.898 -2.746 13.813 -0.042 RESID 20 (R): 0.598 -0.133 -0.307 1.244 0.373 0.716 RESID 21 (Q): -0.785 -0.011 0.542 0.200 -0.139 0.370 RESID 22 (R): 0.515 -0.061 0.174 0.382 ----- 0.196 RESID 23 (L): 0.828 0.041 0.160 -0.131 -0.239 0.128 RESID 24 (E): 1.101 -0.137 0.115 1.117 ----- -0.372 RESID 25 (K): -1.322 -0.065 -0.458 0.724 0.666 0.287 RESID 26 (M): -0.099 -0.199 0.216 0.783 1.349 0.161 RESID 27 (C): 0.032 0.031 -0.575 -1.202 13.795 0.216 RESID 28 (K): 2.166 -0.103 -0.216 0.976 -0.264 0.068 RESID 29 (E): -4.441 0.043 0.883 1.111 1.426 0.127 RESID 30 (G): -2.915 ----- 1.024 0.123 ----- 0.134 RESID 31 (T): -0.017 -0.167 -0.019 -0.007 -1.568 0.089 RESID 32 (S): 0.390 0.230 -0.241 -1.811 0.226 -0.211 RESID 33 (E): 0.261 0.000 -0.752 -1.044 0.986 0.132 RESID 34 (D): 0.321 0.106 -0.673 -1.206 0.558 0.262 RESID 35 (A): 1.287 0.077 -0.236 -0.143 0.301 0.572 RESID 36 (E): -0.116 -0.129 -0.589 0.284 ----- 0.455 RESID 37 (R): -0.804 -0.140 -0.456 0.754 0.534 -0.155 RESID 38 (M): 0.662 -0.208 -0.450 0.805 0.469 0.165 RESID 39 (A): -1.084 -0.026 -0.366 -0.654 0.026 -0.009 RESID 40 (R): -0.122 0.061 -0.893 -0.682 0.063 -0.082 RESID 41 (N): 0.010 0.070 -0.688 -0.806 -0.238 -0.143 RESID 42 (C): -1.518 0.196 -0.751 -2.949 13.686 0.080 RESID 43 (E): -0.005 0.522 -0.183 -0.445 ----- 0.058 DATA CS_STAT_INFO N RMS: 1.353 ppm Count: 41 Average Difference: 0.053 +/- 1.368 ppm DATA CS_STAT_INFO HA RMS: 0.177 ppm Count: 44 Average Difference: -0.006 +/- 0.179 ppm DATA CS_STAT_INFO C RMS: 0.646 ppm Count: 42 Average Difference: 0.067 +/- 0.650 ppm DATA CS_STAT_INFO CA RMS: 1.057 ppm Count: 42 Average Difference: 0.088 +/- 1.066 ppm DATA CS_STAT_INFO CB RMS: 4.820 ppm Count: 32 Average Difference: -1.780 +/- 4.551 ppm DATA CS_STAT_INFO HN RMS: 0.304 ppm Count: 41 Average Difference: -0.106 +/- 0.289 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.501 4.501 4.417 0.084 RESID 2 (P): C 178.016 178.016 175.932 2.084 RESID 2 (P): CA 64.811 64.811 63.316 1.494 RESID 2 (P): CB 32.260 32.260 32.323 -0.063 RESID 3 (C): N 117.098 117.098 114.257 2.841 RESID 3 (C): HA 4.510 4.510 4.800 -0.290 RESID 3 (C): C 176.295 176.295 175.538 0.757 RESID 3 (C): CA 57.465 57.465 57.922 -0.457 RESID 3 (C): CB 39.971 39.971 27.683 12.288 RESID 3 (C): H 9.130 9.130 8.109 1.021 RESID 4 (E): N 121.091 121.091 122.551 -1.460 RESID 4 (E): HA 4.074 4.074 3.989 0.085 RESID 4 (E): C 178.196 178.196 178.207 -0.011 RESID 4 (E): CA 59.542 59.542 59.514 0.028 RESID 4 (E): H 8.177 8.177 8.900 -0.723 RESID 5 (D): N 119.768 119.768 119.056 0.712 RESID 5 (D): HA 4.461 4.461 4.445 0.016 RESID 5 (D): C 178.273 178.273 178.241 0.032 RESID 5 (D): CA 56.425 56.425 57.240 -0.815 RESID 5 (D): CB 40.172 40.172 40.101 0.071 RESID 5 (D): H 8.064 8.064 8.677 -0.613 RESID 6 (L): N 121.053 121.053 120.447 0.606 RESID 6 (L): HA 4.028 4.028 4.079 -0.051 RESID 6 (L): C 177.811 177.811 178.071 -0.260 RESID 6 (L): CA 57.926 57.926 57.367 0.559 RESID 6 (L): CB 41.879 41.879 41.989 -0.110 RESID 6 (L): H 7.785 7.785 7.674 0.111 RESID 7 (K): N 117.877 117.877 119.311 -1.434 RESID 7 (K): HA 3.795 3.795 3.895 -0.100 RESID 7 (K): C 178.710 178.710 178.676 0.034 RESID 7 (K): CA 60.304 60.304 59.766 0.538 RESID 7 (K): CB 32.284 32.284 32.268 0.016 RESID 7 (K): H 7.995 7.995 8.334 -0.339 RESID 8 (E): N 117.399 117.399 117.868 -0.469 RESID 8 (E): HA 4.097 4.097 4.189 -0.092 RESID 8 (E): C 178.916 178.916 179.258 -0.342 RESID 8 (E): CA 58.689 58.689 58.231 0.458 RESID 8 (E): H 7.760 7.760 7.695 0.065 RESID 9 (R): N 120.362 120.362 120.313 0.049 RESID 9 (R): HA 4.058 4.058 4.111 -0.053 RESID 9 (R): C 178.967 178.967 178.996 -0.029 RESID 9 (R): CA 59.329 59.329 59.068 0.261 RESID 9 (R): CB 30.356 30.356 30.036 0.320 RESID 9 (R): H 7.996 7.996 7.846 0.150 RESID 10 (L): N 117.258 117.258 119.147 -1.889 RESID 10 (L): HA 4.086 4.086 4.036 0.050 RESID 10 (L): C 177.566 177.566 178.214 -0.648 RESID 10 (L): CA 57.122 57.122 57.986 -0.864 RESID 10 (L): CB 41.386 41.386 41.708 -0.322 RESID 10 (L): H 8.341 8.341 7.978 0.363 RESID 11 (K): N 119.034 119.034 115.093 3.941 RESID 11 (K): HA 4.039 4.039 4.146 -0.107 RESID 11 (K): C 178.736 178.736 178.183 0.553 RESID 11 (K): CA 59.135 59.135 58.146 0.989 RESID 11 (K): H 7.707 7.707 7.473 0.234 RESID 12 (K): N 119.013 119.013 119.065 -0.052 RESID 12 (K): HA 4.188 4.188 4.115 0.073 RESID 12 (K): C 178.960 178.960 178.754 0.206 RESID 12 (K): CA 57.815 57.815 58.351 -0.536 RESID 12 (K): H 7.709 7.709 7.728 -0.019 RESID 13 (L): N 119.078 119.078 117.909 1.169 RESID 13 (L): HA 4.310 4.310 4.215 0.095 RESID 13 (L): C 177.606 177.606 177.128 0.478 RESID 13 (L): CA 55.418 55.418 55.138 0.280 RESID 13 (L): CB 42.881 42.881 42.935 -0.054 RESID 13 (L): H 7.705 7.705 7.912 -0.207 RESID 14 (G): N 108.342 108.342 107.637 0.705 RESID 14 (G): C 174.367 174.367 174.872 -0.505 RESID 14 (G): CA 45.958 45.958 45.588 0.370 RESID 14 (G): H 8.107 8.107 7.535 0.572 RESID 15 (M): N 119.054 119.054 115.665 3.389 RESID 15 (M): HA 4.512 4.512 4.782 -0.270 RESID 15 (M): C 175.916 175.916 176.157 -0.241 RESID 15 (M): CA 55.467 55.467 55.674 -0.207 RESID 15 (M): CB 34.560 34.560 34.031 0.529 RESID 15 (M): H 7.686 7.686 7.438 0.248 RESID 16 (S): N 120.057 120.057 116.179 3.878 RESID 16 (S): HA 4.400 4.400 4.388 0.012 RESID 16 (S): C 174.742 174.742 176.093 -1.351 RESID 16 (S): CA 57.747 57.747 58.775 -1.028 RESID 16 (S): CB 64.785 64.785 63.943 0.842 RESID 16 (S): H 8.948 8.948 8.287 0.661 RESID 17 (E): N 123.142 123.142 126.522 -3.380 RESID 17 (E): HA 3.991 3.991 3.866 0.125 RESID 17 (E): C 178.556 178.556 178.041 0.515 RESID 17 (E): CA 59.710 59.710 60.349 -0.639 RESID 17 (E): CB 29.226 29.226 29.480 -0.254 RESID 17 (E): H 9.035 9.035 8.848 0.187 RESID 18 (E): N 118.705 118.705 119.523 -0.818 RESID 18 (E): HA 4.029 4.029 4.126 -0.097 RESID 18 (E): C 179.173 179.173 178.238 0.935 RESID 18 (E): CA 59.921 59.921 59.259 0.662 RESID 18 (E): CB 28.980 28.980 29.176 -0.196 RESID 18 (E): H 8.790 8.790 8.597 0.193 RESID 19 (C): N 118.720 118.720 118.525 0.195 RESID 19 (C): HA 4.291 4.291 4.193 0.098 RESID 19 (C): C 176.295 176.295 177.541 -1.246 RESID 19 (C): CA 59.285 59.285 62.266 -2.981 RESID 19 (C): CB 40.375 40.375 26.013 14.362 RESID 19 (C): H 7.875 7.875 8.365 -0.490 RESID 20 (R): N 120.027 120.027 119.279 0.748 RESID 20 (R): HA 3.854 3.854 3.919 -0.065 RESID 20 (R): C 178.633 178.633 179.117 -0.484 RESID 20 (R): CA 60.628 60.628 59.960 0.668 RESID 20 (R): CB 29.851 29.851 29.739 0.112 RESID 20 (R): H 8.507 8.507 7.919 0.588 RESID 21 (Q): N 117.558 117.558 117.632 -0.074 RESID 21 (Q): HA 4.024 4.024 4.086 -0.062 RESID 21 (Q): C 179.122 179.122 178.930 0.192 RESID 21 (Q): CA 59.044 59.044 58.601 0.443 RESID 21 (Q): CB 28.281 28.281 28.474 -0.194 RESID 21 (Q): H 8.379 8.379 7.777 0.602 RESID 22 (R): N 120.355 120.355 120.640 -0.285 RESID 22 (R): HA 4.059 4.059 4.095 -0.036 RESID 22 (R): C 178.967 178.967 178.909 0.058 RESID 22 (R): CA 59.416 59.416 58.825 0.591 RESID 22 (R): H 7.859 7.859 7.840 0.019 RESID 23 (L): N 120.539 120.539 119.796 0.743 RESID 23 (L): HA 4.048 4.048 3.997 0.051 RESID 23 (L): C 178.890 178.890 178.788 0.102 RESID 23 (L): CA 58.018 58.018 57.688 0.330 RESID 23 (L): CB 41.428 41.428 41.337 0.091 RESID 23 (L): H 8.332 8.332 8.253 0.079 RESID 24 (E): N 119.377 119.377 119.334 0.043 RESID 24 (E): HA 3.858 3.858 3.922 -0.064 RESID 24 (E): C 178.762 178.762 178.670 0.092 RESID 24 (E): CA 59.962 59.962 59.972 -0.010 RESID 24 (E): H 8.296 8.296 8.411 -0.115 RESID 25 (K): N 118.971 118.971 119.649 -0.678 RESID 25 (K): HA 4.054 4.054 4.091 -0.037 RESID 25 (K): C 178.402 178.402 179.109 -0.707 RESID 25 (K): CA 59.370 59.370 59.374 -0.004 RESID 25 (K): CB 32.595 32.595 32.301 0.294 RESID 25 (K): H 7.637 7.637 7.393 0.244 RESID 26 (M): N 117.688 117.688 117.997 -0.309 RESID 26 (M): HA 4.199 4.199 4.309 -0.110 RESID 26 (M): C 178.222 178.222 178.150 0.072 RESID 26 (M): CA 58.414 58.414 57.250 1.164 RESID 26 (M): CB 33.182 33.182 31.544 1.638 RESID 26 (M): H 7.953 7.953 8.084 -0.131 RESID 27 (C): N 117.669 117.669 119.506 -1.837 RESID 27 (C): HA 4.292 4.292 4.249 0.043 RESID 27 (C): C 176.218 176.218 176.942 -0.724 RESID 27 (C): CA 59.277 59.277 61.898 -2.621 RESID 27 (C): CB 40.302 40.302 26.606 13.696 RESID 27 (C): H 8.264 8.264 7.905 0.359 RESID 28 (K): N 120.893 120.893 118.470 2.423 RESID 28 (K): HA 4.184 4.184 4.185 -0.001 RESID 28 (K): C 177.862 177.862 178.394 -0.532 RESID 28 (K): CA 58.415 58.415 58.359 0.056 RESID 28 (K): CB 33.096 33.096 32.918 0.178 RESID 28 (K): H 7.983 7.983 8.101 -0.118 RESID 29 (E): N 117.203 117.203 117.094 0.109 RESID 29 (E): HA 4.364 4.364 4.422 -0.058 RESID 29 (E): C 176.937 176.937 175.807 1.130 RESID 29 (E): CA 56.783 56.783 55.855 0.928 RESID 29 (E): CB 30.340 30.340 29.894 0.446 RESID 29 (E): H 8.110 8.110 8.042 0.068 RESID 30 (G): N 109.260 109.260 108.951 0.309 RESID 30 (G): C 174.162 174.162 173.261 0.901 RESID 30 (G): CA 45.496 45.496 45.670 -0.174 RESID 30 (G): H 7.990 7.990 7.489 0.501 RESID 31 (T): N 113.648 113.648 113.717 -0.069 RESID 31 (T): HA 4.594 4.594 4.900 -0.306 RESID 31 (T): C 175.035 175.035 175.185 -0.150 RESID 31 (T): CA 60.974 60.974 60.185 0.788 RESID 31 (T): CB 70.524 70.524 72.153 -1.629 RESID 31 (T): H 8.257 8.257 7.944 0.313 RESID 32 (S): N 118.066 118.066 116.852 1.214 RESID 32 (S): HA 4.360 4.360 4.085 0.275 RESID 32 (S): C 175.472 175.472 176.184 -0.712 RESID 32 (S): CA 59.857 59.857 61.340 -1.483 RESID 32 (S): CB 63.485 63.485 63.181 0.304 RESID 32 (S): H 8.633 8.633 8.871 -0.238 RESID 33 (E): N 122.577 122.577 122.856 -0.279 RESID 33 (E): HA 4.209 4.209 4.014 0.195 RESID 33 (E): C 177.528 177.528 178.452 -0.924 RESID 33 (E): CA 58.406 58.406 59.283 -0.877 RESID 33 (E): CB 29.788 29.788 29.029 0.759 RESID 33 (E): H 8.532 8.532 8.327 0.205 RESID 34 (D): N 120.121 120.121 119.618 0.503 RESID 34 (D): HA 4.487 4.487 4.439 0.048 RESID 34 (D): C 177.605 177.605 178.242 -0.637 RESID 34 (D): CA 55.826 55.826 56.983 -1.157 RESID 34 (D): CB 40.979 40.979 40.408 0.571 RESID 34 (D): H 8.122 8.122 7.681 0.441 RESID 35 (A): N 123.997 123.997 122.218 1.779 RESID 35 (A): HA 4.009 4.009 4.101 -0.092 RESID 35 (A): C 178.890 178.890 179.524 -0.634 RESID 35 (A): CA 55.190 55.190 55.149 0.041 RESID 35 (A): CB 18.819 18.819 18.520 0.299 RESID 35 (A): H 8.107 8.107 7.526 0.581 RESID 36 (E): N 117.393 117.393 117.716 -0.323 RESID 36 (E): HA 3.917 3.917 3.935 -0.018 RESID 36 (E): C 178.505 178.505 178.421 0.084 RESID 36 (E): CA 59.356 59.356 58.736 0.620 RESID 36 (E): H 8.353 8.353 8.362 -0.009 RESID 37 (R): N 118.853 118.853 120.628 -1.775 RESID 37 (R): HA 4.030 4.030 4.118 -0.088 RESID 37 (R): C 178.556 178.556 178.080 0.476 RESID 37 (R): CA 58.705 58.705 58.943 -0.238 RESID 37 (R): CB 30.225 30.225 30.194 0.031 RESID 37 (R): H 7.779 7.779 7.556 0.223 RESID 38 (M): N 118.299 118.299 115.590 2.709 RESID 38 (M): HA 4.231 4.231 4.462 -0.231 RESID 38 (M): C 177.811 177.811 177.932 -0.121 RESID 38 (M): CA 57.445 57.445 56.069 1.377 RESID 38 (M): CB 32.313 32.313 32.351 -0.038 RESID 38 (M): H 7.960 7.960 7.776 0.184 RESID 39 (A): N 121.698 121.698 122.986 -1.288 RESID 39 (A): HA 4.063 4.063 4.096 -0.033 RESID 39 (A): C 178.813 178.813 179.107 -0.294 RESID 39 (A): CA 54.480 54.480 55.065 -0.585 RESID 39 (A): CB 18.610 18.610 18.618 -0.008 RESID 39 (A): H 8.125 8.125 7.933 0.192 RESID 40 (R): N 116.657 116.657 117.059 -0.402 RESID 40 (R): HA 4.174 4.174 4.138 0.036 RESID 40 (R): C 177.220 177.220 176.727 0.493 RESID 40 (R): CA 57.811 57.811 58.536 -0.725 RESID 40 (R): CB 30.121 30.121 29.881 0.240 RESID 40 (R): H 7.738 7.738 8.003 -0.265 RESID 41 (N): N 116.193 116.193 115.550 0.643 RESID 41 (N): HA 4.734 4.734 4.754 -0.020 RESID 41 (N): C 175.369 175.369 175.453 -0.084 RESID 41 (N): CA 53.837 53.837 53.685 0.152 RESID 41 (N): CB 39.136 39.136 38.727 0.409 RESID 41 (N): H 7.896 7.896 7.721 0.175 RESID 42 (C): N 118.352 118.352 119.214 -0.862 RESID 42 (C): HA 4.563 4.563 4.413 0.150 RESID 42 (C): C 174.213 174.213 175.737 -1.524 RESID 42 (C): CA 57.045 57.045 59.613 -2.568 RESID 42 (C): CB 41.719 41.719 28.360 13.359 RESID 42 (C): H 7.997 7.997 7.834 0.163 RESID 43 (E): N 122.347 122.347 119.776 2.571 RESID 43 (E): HA 4.397 4.397 3.799 0.598 RESID 43 (E): C 175.369 175.369 175.400 -0.031 RESID 43 (E): CA 56.708 56.708 58.714 -2.006 RESID 43 (E): H 8.307 8.307 8.317 -0.010 N HA C CA CB H RESID 3 (C): 2.841 -0.290 0.757 -0.457 12.288 1.021 RESID 4 (E): -1.460 0.085 -0.011 0.028 ----- -0.723 RESID 5 (D): 0.712 0.016 0.032 -0.815 0.071 -0.613 RESID 6 (L): 0.606 -0.051 -0.260 0.559 -0.110 0.111 RESID 7 (K): -1.434 -0.100 0.034 0.538 0.016 -0.339 RESID 8 (E): -0.469 -0.092 -0.342 0.458 ----- 0.065 RESID 9 (R): 0.049 -0.053 -0.029 0.261 0.320 0.150 RESID 10 (L): -1.889 0.050 -0.648 -0.864 -0.322 0.363 RESID 11 (K): 3.941 -0.107 0.553 0.989 ----- 0.234 RESID 12 (K): -0.052 0.073 0.206 -0.536 ----- -0.019 RESID 13 (L): 1.169 0.095 0.478 0.280 -0.054 -0.207 RESID 14 (G): 0.705 ----- -0.505 0.370 ----- 0.572 RESID 15 (M): 3.389 -0.270 -0.241 -0.207 0.529 0.248 RESID 16 (S): 3.878 0.012 -1.351 -1.028 0.842 0.661 RESID 17 (E): -3.380 0.125 0.515 -0.639 -0.254 0.187 RESID 18 (E): -0.818 -0.097 0.935 0.662 -0.196 0.193 RESID 19 (C): 0.195 0.098 -1.246 -2.981 14.362 -0.490 RESID 20 (R): 0.748 -0.065 -0.484 0.668 0.112 0.588 RESID 21 (Q): -0.074 -0.062 0.192 0.443 -0.194 0.602 RESID 22 (R): -0.285 -0.036 0.058 0.591 ----- 0.019 RESID 23 (L): 0.743 0.051 0.102 0.330 0.091 0.079 RESID 24 (E): 0.043 -0.064 0.092 -0.010 ----- -0.115 RESID 25 (K): -0.678 -0.037 -0.707 -0.004 0.294 0.244 RESID 26 (M): -0.309 -0.110 0.072 1.164 1.638 -0.131 RESID 27 (C): -1.837 0.043 -0.724 -2.621 13.696 0.359 RESID 28 (K): 2.423 -0.001 -0.532 0.056 0.178 -0.118 RESID 29 (E): 0.109 -0.058 1.130 0.928 0.446 0.068 RESID 30 (G): 0.309 ----- 0.901 -0.174 ----- 0.501 RESID 31 (T): -0.069 -0.306 -0.150 0.788 -1.629 0.313 RESID 32 (S): 1.214 0.275 -0.712 -1.483 0.304 -0.238 RESID 33 (E): -0.279 0.195 -0.924 -0.877 0.759 0.205 RESID 34 (D): 0.503 0.048 -0.637 -1.157 0.571 0.441 RESID 35 (A): 1.779 -0.092 -0.634 0.041 0.299 0.581 RESID 36 (E): -0.323 -0.018 0.084 0.620 ----- -0.009 RESID 37 (R): -1.775 -0.088 0.476 -0.238 0.031 0.223 RESID 38 (M): 2.709 -0.231 -0.121 1.377 -0.038 0.184 RESID 39 (A): -1.288 -0.033 -0.294 -0.585 -0.008 0.192 RESID 40 (R): -0.402 0.036 0.493 -0.725 0.240 -0.265 RESID 41 (N): 0.643 -0.020 -0.084 0.152 0.409 0.175 RESID 42 (C): -0.862 0.150 -1.524 -2.568 13.359 0.163 RESID 43 (E): 2.571 0.598 -0.031 -2.006 ----- -0.010 DATA CS_STAT_INFO N RMS: 1.632 ppm Count: 41 Average Difference: -0.332 +/- 1.618 ppm DATA CS_STAT_INFO HA RMS: 0.180 ppm Count: 44 Average Difference: 0.005 +/- 0.182 ppm DATA CS_STAT_INFO C RMS: 0.685 ppm Count: 42 Average Difference: 0.071 +/- 0.690 ppm DATA CS_STAT_INFO CA RMS: 1.047 ppm Count: 42 Average Difference: 0.171 +/- 1.045 ppm DATA CS_STAT_INFO CB RMS: 4.782 ppm Count: 32 Average Difference: -1.812 +/- 4.496 ppm DATA CS_STAT_INFO HN RMS: 0.371 ppm Count: 41 Average Difference: -0.133 +/- 0.350 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.501 4.501 4.464 0.037 RESID 2 (P): C 178.016 178.016 177.285 0.731 RESID 2 (P): CA 64.811 64.811 65.080 -0.269 RESID 2 (P): CB 32.260 32.260 32.146 0.114 RESID 3 (C): N 117.098 117.098 115.802 1.296 RESID 3 (C): HA 4.510 4.510 4.774 -0.264 RESID 3 (C): C 176.295 176.295 177.099 -0.804 RESID 3 (C): CA 57.465 57.465 59.147 -1.682 RESID 3 (C): CB 39.971 39.971 27.409 12.562 RESID 3 (C): H 9.130 9.130 8.244 0.886 RESID 4 (E): N 121.091 121.091 122.089 -0.998 RESID 4 (E): HA 4.074 4.074 4.002 0.072 RESID 4 (E): C 178.196 178.196 178.280 -0.084 RESID 4 (E): CA 59.542 59.542 59.870 -0.328 RESID 4 (E): H 8.177 8.177 8.719 -0.542 RESID 5 (D): N 119.768 119.768 119.616 0.152 RESID 5 (D): HA 4.461 4.461 4.377 0.084 RESID 5 (D): C 178.273 178.273 178.249 0.024 RESID 5 (D): CA 56.425 56.425 57.586 -1.161 RESID 5 (D): CB 40.172 40.172 40.325 -0.153 RESID 5 (D): H 8.064 8.064 7.944 0.120 RESID 6 (L): N 121.053 121.053 119.711 1.342 RESID 6 (L): HA 4.028 4.028 4.155 -0.127 RESID 6 (L): C 177.811 177.811 178.159 -0.348 RESID 6 (L): CA 57.926 57.926 57.220 0.706 RESID 6 (L): CB 41.879 41.879 42.022 -0.143 RESID 6 (L): H 7.785 7.785 7.688 0.097 RESID 7 (K): N 117.877 117.877 120.415 -2.538 RESID 7 (K): HA 3.795 3.795 4.019 -0.224 RESID 7 (K): C 178.710 178.710 178.773 -0.063 RESID 7 (K): CA 60.304 60.304 58.780 1.524 RESID 7 (K): CB 32.284 32.284 31.687 0.597 RESID 7 (K): H 7.995 7.995 7.999 -0.004 RESID 8 (E): N 117.399 117.399 118.373 -0.974 RESID 8 (E): HA 4.097 4.097 4.096 0.001 RESID 8 (E): C 178.916 178.916 179.407 -0.491 RESID 8 (E): CA 58.689 58.689 58.835 -0.146 RESID 8 (E): H 7.760 7.760 8.042 -0.282 RESID 9 (R): N 120.362 120.362 119.891 0.471 RESID 9 (R): HA 4.058 4.058 4.124 -0.066 RESID 9 (R): C 178.967 178.967 179.135 -0.168 RESID 9 (R): CA 59.329 59.329 59.029 0.300 RESID 9 (R): CB 30.356 30.356 30.127 0.229 RESID 9 (R): H 7.996 7.996 7.577 0.419 RESID 10 (L): N 117.258 117.258 120.147 -2.889 RESID 10 (L): HA 4.086 4.086 3.960 0.126 RESID 10 (L): C 177.566 177.566 178.377 -0.811 RESID 10 (L): CA 57.122 57.122 57.849 -0.727 RESID 10 (L): CB 41.386 41.386 41.670 -0.284 RESID 10 (L): H 8.341 8.341 7.866 0.475 RESID 11 (K): N 119.034 119.034 117.473 1.561 RESID 11 (K): HA 4.039 4.039 4.040 -0.001 RESID 11 (K): C 178.736 178.736 178.500 0.236 RESID 11 (K): CA 59.135 59.135 59.039 0.095 RESID 11 (K): H 7.707 7.707 7.911 -0.204 RESID 12 (K): N 119.013 119.013 117.680 1.333 RESID 12 (K): HA 4.188 4.188 4.149 0.039 RESID 12 (K): C 178.960 178.960 179.053 -0.093 RESID 12 (K): CA 57.815 57.815 58.055 -0.240 RESID 12 (K): H 7.709 7.709 7.827 -0.118 RESID 13 (L): N 119.078 119.078 118.474 0.604 RESID 13 (L): HA 4.310 4.310 4.237 0.073 RESID 13 (L): C 177.606 177.606 177.105 0.501 RESID 13 (L): CA 55.418 55.418 54.824 0.594 RESID 13 (L): CB 42.881 42.881 42.876 0.005 RESID 13 (L): H 7.705 7.705 7.602 0.103 RESID 14 (G): N 108.342 108.342 108.722 -0.380 RESID 14 (G): C 174.367 174.367 174.729 -0.362 RESID 14 (G): CA 45.958 45.958 45.677 0.281 RESID 14 (G): H 8.107 8.107 7.622 0.485 RESID 15 (M): N 119.054 119.054 118.366 0.688 RESID 15 (M): HA 4.512 4.512 4.697 -0.185 RESID 15 (M): C 175.916 175.916 175.853 0.063 RESID 15 (M): CA 55.467 55.467 55.072 0.396 RESID 15 (M): CB 34.560 34.560 34.203 0.357 RESID 15 (M): H 7.686 7.686 7.625 0.061 RESID 16 (S): N 120.057 120.057 116.467 3.590 RESID 16 (S): HA 4.400 4.400 4.545 -0.145 RESID 16 (S): C 174.742 174.742 176.033 -1.291 RESID 16 (S): CA 57.747 57.747 58.068 -0.321 RESID 16 (S): CB 64.785 64.785 64.104 0.681 RESID 16 (S): H 8.948 8.948 8.372 0.576 RESID 17 (E): N 123.142 123.142 124.980 -1.838 RESID 17 (E): HA 3.991 3.991 3.889 0.102 RESID 17 (E): C 178.556 178.556 178.218 0.338 RESID 17 (E): CA 59.710 59.710 60.091 -0.381 RESID 17 (E): CB 29.226 29.226 29.546 -0.320 RESID 17 (E): H 9.035 9.035 8.860 0.175 RESID 18 (E): N 118.705 118.705 119.687 -0.982 RESID 18 (E): HA 4.029 4.029 4.103 -0.074 RESID 18 (E): C 179.173 179.173 178.202 0.971 RESID 18 (E): CA 59.921 59.921 59.318 0.603 RESID 18 (E): CB 28.980 28.980 29.185 -0.205 RESID 18 (E): H 8.790 8.790 8.623 0.167 RESID 19 (C): N 118.720 118.720 118.176 0.544 RESID 19 (C): HA 4.291 4.291 4.213 0.078 RESID 19 (C): C 176.295 176.295 177.605 -1.310 RESID 19 (C): CA 59.285 59.285 61.824 -2.539 RESID 19 (C): CB 40.375 40.375 25.928 14.447 RESID 19 (C): H 7.875 7.875 8.384 -0.509 RESID 20 (R): N 120.027 120.027 119.639 0.388 RESID 20 (R): HA 3.854 3.854 3.893 -0.039 RESID 20 (R): C 178.633 178.633 179.026 -0.393 RESID 20 (R): CA 60.628 60.628 60.029 0.599 RESID 20 (R): CB 29.851 29.851 29.736 0.115 RESID 20 (R): H 8.507 8.507 7.871 0.636 RESID 21 (Q): N 117.558 117.558 117.966 -0.408 RESID 21 (Q): HA 4.024 4.024 4.046 -0.022 RESID 21 (Q): C 179.122 179.122 178.964 0.158 RESID 21 (Q): CA 59.044 59.044 58.814 0.230 RESID 21 (Q): CB 28.281 28.281 28.354 -0.073 RESID 21 (Q): H 8.379 8.379 7.804 0.575 RESID 22 (R): N 120.355 120.355 120.102 0.253 RESID 22 (R): HA 4.059 4.059 4.165 -0.106 RESID 22 (R): C 178.967 178.967 178.813 0.154 RESID 22 (R): CA 59.416 59.416 58.405 1.011 RESID 22 (R): H 7.859 7.859 7.663 0.196 RESID 23 (L): N 120.539 120.539 120.133 0.406 RESID 23 (L): HA 4.048 4.048 4.032 0.016 RESID 23 (L): C 178.890 178.890 178.634 0.256 RESID 23 (L): CA 58.018 58.018 57.641 0.377 RESID 23 (L): CB 41.428 41.428 41.228 0.200 RESID 23 (L): H 8.332 8.332 8.254 0.078 RESID 24 (E): N 119.377 119.377 119.703 -0.326 RESID 24 (E): HA 3.858 3.858 3.934 -0.076 RESID 24 (E): C 178.762 178.762 178.741 0.021 RESID 24 (E): CA 59.962 59.962 59.789 0.173 RESID 24 (E): H 8.296 8.296 8.597 -0.301 RESID 25 (K): N 118.971 118.971 117.596 1.375 RESID 25 (K): HA 4.054 4.054 4.191 -0.137 RESID 25 (K): C 178.402 178.402 179.290 -0.888 RESID 25 (K): CA 59.370 59.370 58.791 0.579 RESID 25 (K): CB 32.595 32.595 32.139 0.456 RESID 25 (K): H 7.637 7.637 7.413 0.224 RESID 26 (M): N 117.688 117.688 117.645 0.043 RESID 26 (M): HA 4.199 4.199 4.303 -0.104 RESID 26 (M): C 178.222 178.222 178.144 0.078 RESID 26 (M): CA 58.414 58.414 57.346 1.068 RESID 26 (M): CB 33.182 33.182 31.492 1.690 RESID 26 (M): H 7.953 7.953 8.124 -0.171 RESID 27 (C): N 117.669 117.669 118.368 -0.699 RESID 27 (C): HA 4.292 4.292 4.218 0.074 RESID 27 (C): C 176.218 176.218 176.686 -0.468 RESID 27 (C): CA 59.277 59.277 61.003 -1.726 RESID 27 (C): CB 40.302 40.302 27.241 13.061 RESID 27 (C): H 8.264 8.264 7.796 0.468 RESID 28 (K): N 120.893 120.893 118.291 2.602 RESID 28 (K): HA 4.184 4.184 4.185 -0.001 RESID 28 (K): C 177.862 177.862 178.173 -0.311 RESID 28 (K): CA 58.415 58.415 58.456 -0.041 RESID 28 (K): CB 33.096 33.096 33.178 -0.082 RESID 28 (K): H 7.983 7.983 7.950 0.033 RESID 29 (E): N 117.203 117.203 118.427 -1.224 RESID 29 (E): HA 4.364 4.364 4.376 -0.012 RESID 29 (E): C 176.937 176.937 176.315 0.622 RESID 29 (E): CA 56.783 56.783 56.445 0.338 RESID 29 (E): CB 30.340 30.340 29.902 0.438 RESID 29 (E): H 8.110 8.110 8.040 0.070 RESID 30 (G): N 109.260 109.260 109.919 -0.659 RESID 30 (G): C 174.162 174.162 173.052 1.110 RESID 30 (G): CA 45.496 45.496 44.191 1.305 RESID 30 (G): H 7.990 7.990 7.540 0.450 RESID 31 (T): N 113.648 113.648 112.707 0.941 RESID 31 (T): HA 4.594 4.594 4.553 0.041 RESID 31 (T): C 175.035 175.035 175.263 -0.228 RESID 31 (T): CA 60.974 60.974 60.955 0.019 RESID 31 (T): CB 70.524 70.524 70.201 0.323 RESID 31 (T): H 8.257 8.257 8.175 0.082 RESID 32 (S): N 118.066 118.066 121.033 -2.967 RESID 32 (S): HA 4.360 4.360 4.053 0.307 RESID 32 (S): C 175.472 175.472 175.848 -0.376 RESID 32 (S): CA 59.857 59.857 62.045 -2.188 RESID 32 (S): CB 63.485 63.485 63.279 0.206 RESID 32 (S): H 8.633 8.633 8.846 -0.213 RESID 33 (E): N 122.577 122.577 120.838 1.739 RESID 33 (E): HA 4.209 4.209 4.415 -0.206 RESID 33 (E): C 177.528 177.528 177.775 -0.247 RESID 33 (E): CA 58.406 58.406 58.699 -0.293 RESID 33 (E): CB 29.788 29.788 29.283 0.505 RESID 33 (E): H 8.532 8.532 8.522 0.010 RESID 34 (D): N 120.121 120.121 120.226 -0.105 RESID 34 (D): HA 4.487 4.487 4.572 -0.085 RESID 34 (D): C 177.605 177.605 177.720 -0.115 RESID 34 (D): CA 55.826 55.826 57.117 -1.291 RESID 34 (D): CB 40.979 40.979 40.842 0.137 RESID 34 (D): H 8.122 8.122 7.648 0.474 RESID 35 (A): N 123.997 123.997 122.512 1.485 RESID 35 (A): HA 4.009 4.009 4.073 -0.064 RESID 35 (A): C 178.890 178.890 179.274 -0.384 RESID 35 (A): CA 55.190 55.190 55.215 -0.025 RESID 35 (A): CB 18.819 18.819 18.411 0.408 RESID 35 (A): H 8.107 8.107 7.791 0.316 RESID 36 (E): N 117.393 117.393 117.282 0.111 RESID 36 (E): HA 3.917 3.917 3.854 0.063 RESID 36 (E): C 178.505 178.505 178.520 -0.015 RESID 36 (E): CA 59.356 59.356 58.983 0.373 RESID 36 (E): H 8.353 8.353 8.319 0.034 RESID 37 (R): N 118.853 118.853 120.315 -1.462 RESID 37 (R): HA 4.030 4.030 4.137 -0.107 RESID 37 (R): C 178.556 178.556 178.583 -0.027 RESID 37 (R): CA 58.705 58.705 58.870 -0.165 RESID 37 (R): CB 30.225 30.225 30.157 0.068 RESID 37 (R): H 7.779 7.779 7.248 0.531 RESID 38 (M): N 118.299 118.299 117.252 1.047 RESID 38 (M): HA 4.231 4.231 4.265 -0.034 RESID 38 (M): C 177.811 177.811 178.466 -0.655 RESID 38 (M): CA 57.445 57.445 56.373 1.072 RESID 38 (M): CB 32.313 32.313 31.120 1.193 RESID 38 (M): H 7.960 7.960 7.967 -0.007 RESID 39 (A): N 121.698 121.698 121.785 -0.087 RESID 39 (A): HA 4.063 4.063 4.066 -0.003 RESID 39 (A): C 178.813 178.813 179.604 -0.791 RESID 39 (A): CA 54.480 54.480 55.010 -0.530 RESID 39 (A): CB 18.610 18.610 18.415 0.195 RESID 39 (A): H 8.125 8.125 7.941 0.184 RESID 40 (R): N 116.657 116.657 117.785 -1.128 RESID 40 (R): HA 4.174 4.174 4.054 0.120 RESID 40 (R): C 177.220 177.220 179.070 -1.850 RESID 40 (R): CA 57.811 57.811 59.141 -1.330 RESID 40 (R): CB 30.121 30.121 30.077 0.044 RESID 40 (R): H 7.738 7.738 7.602 0.136 RESID 41 (N): N 116.193 116.193 118.020 -1.827 RESID 41 (N): HA 4.734 4.734 4.514 0.220 RESID 41 (N): C 175.369 175.369 177.055 -1.686 RESID 41 (N): CA 53.837 53.837 55.457 -1.620 RESID 41 (N): CB 39.136 39.136 38.498 0.638 RESID 41 (N): H 7.896 7.896 8.023 -0.127 RESID 42 (C): N 118.352 118.352 117.192 1.160 RESID 42 (C): HA 4.563 4.563 4.250 0.313 RESID 42 (C): C 174.213 174.213 175.483 -1.270 RESID 42 (C): CA 57.045 57.045 61.192 -4.147 RESID 42 (C): CB 41.719 41.719 26.764 14.955 RESID 42 (C): H 7.997 7.997 8.119 -0.122 RESID 43 (E): N 122.347 122.347 117.290 5.057 RESID 43 (E): HA 4.397 4.397 4.273 0.124 RESID 43 (E): C 175.369 175.369 176.261 -0.892 RESID 43 (E): CA 56.708 56.708 56.200 0.508 RESID 43 (E): H 8.307 8.307 8.058 0.249 N HA C CA CB H RESID 3 (C): 1.296 -0.264 -0.804 -1.682 12.562 0.886 RESID 4 (E): -0.998 0.072 -0.084 -0.328 ----- -0.542 RESID 5 (D): 0.152 0.084 0.024 -1.161 -0.153 0.120 RESID 6 (L): 1.342 -0.127 -0.348 0.706 -0.143 0.097 RESID 7 (K): -2.538 -0.224 -0.063 1.524 0.597 -0.004 RESID 8 (E): -0.974 0.001 -0.491 -0.146 ----- -0.282 RESID 9 (R): 0.471 -0.066 -0.168 0.300 0.229 0.419 RESID 10 (L): -2.889 0.126 -0.811 -0.727 -0.284 0.475 RESID 11 (K): 1.561 -0.001 0.236 0.095 ----- -0.204 RESID 12 (K): 1.333 0.039 -0.093 -0.240 ----- -0.118 RESID 13 (L): 0.604 0.073 0.501 0.594 0.005 0.103 RESID 14 (G): -0.380 ----- -0.362 0.281 ----- 0.485 RESID 15 (M): 0.688 -0.185 0.063 0.396 0.357 0.061 RESID 16 (S): 3.590 -0.145 -1.291 -0.321 0.681 0.576 RESID 17 (E): -1.838 0.102 0.338 -0.381 -0.320 0.175 RESID 18 (E): -0.982 -0.074 0.971 0.603 -0.205 0.167 RESID 19 (C): 0.544 0.078 -1.310 -2.539 14.447 -0.509 RESID 20 (R): 0.388 -0.039 -0.393 0.599 0.115 0.636 RESID 21 (Q): -0.408 -0.022 0.158 0.230 -0.073 0.575 RESID 22 (R): 0.253 -0.106 0.154 1.011 ----- 0.196 RESID 23 (L): 0.406 0.016 0.256 0.377 0.200 0.078 RESID 24 (E): -0.326 -0.076 0.021 0.173 ----- -0.301 RESID 25 (K): 1.375 -0.137 -0.888 0.579 0.456 0.224 RESID 26 (M): 0.043 -0.104 0.078 1.068 1.690 -0.171 RESID 27 (C): -0.699 0.074 -0.468 -1.726 13.061 0.468 RESID 28 (K): 2.602 -0.001 -0.311 -0.041 -0.082 0.033 RESID 29 (E): -1.224 -0.012 0.622 0.338 0.438 0.070 RESID 30 (G): -0.659 ----- 1.110 1.305 ----- 0.450 RESID 31 (T): 0.941 0.041 -0.228 0.019 0.323 0.082 RESID 32 (S): -2.967 0.307 -0.376 -2.188 0.206 -0.213 RESID 33 (E): 1.739 -0.206 -0.247 -0.293 0.505 0.010 RESID 34 (D): -0.105 -0.085 -0.115 -1.291 0.137 0.474 RESID 35 (A): 1.485 -0.064 -0.384 -0.025 0.408 0.316 RESID 36 (E): 0.111 0.063 -0.015 0.373 ----- 0.034 RESID 37 (R): -1.462 -0.107 -0.027 -0.165 0.068 0.531 RESID 38 (M): 1.047 -0.034 -0.655 1.072 1.193 -0.007 RESID 39 (A): -0.087 -0.003 -0.791 -0.530 0.195 0.184 RESID 40 (R): -1.128 0.120 -1.850 -1.330 0.044 0.136 RESID 41 (N): -1.827 0.220 -1.686 -1.620 0.638 -0.127 RESID 42 (C): 1.160 0.313 -1.270 -4.147 14.955 -0.122 RESID 43 (E): 5.057 0.124 -0.892 0.508 ----- 0.249 DATA CS_STAT_INFO N RMS: 1.597 ppm Count: 41 Average Difference: -0.163 +/- 1.609 ppm DATA CS_STAT_INFO HA RMS: 0.134 ppm Count: 44 Average Difference: 0.000 +/- 0.136 ppm DATA CS_STAT_INFO C RMS: 0.695 ppm Count: 42 Average Difference: 0.266 +/- 0.650 ppm DATA CS_STAT_INFO CA RMS: 1.128 ppm Count: 42 Average Difference: 0.214 +/- 1.120 ppm DATA CS_STAT_INFO CB RMS: 4.898 ppm Count: 32 Average Difference: -1.949 +/- 4.566 ppm DATA CS_STAT_INFO HN RMS: 0.339 ppm Count: 41 Average Difference: -0.139 +/- 0.313 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.501 4.501 4.236 0.265 RESID 2 (P): C 178.016 178.016 176.077 1.939 RESID 2 (P): CA 64.811 64.811 63.658 1.153 RESID 2 (P): CB 32.260 32.260 32.102 0.158 RESID 3 (C): N 117.098 117.098 114.362 2.736 RESID 3 (C): HA 4.510 4.510 4.596 -0.086 RESID 3 (C): C 176.295 176.295 175.746 0.549 RESID 3 (C): CA 57.465 57.465 58.051 -0.586 RESID 3 (C): CB 39.971 39.971 26.646 13.325 RESID 3 (C): H 9.130 9.130 8.143 0.987 RESID 4 (E): N 121.091 121.091 123.097 -2.006 RESID 4 (E): HA 4.074 4.074 3.961 0.113 RESID 4 (E): C 178.196 178.196 177.743 0.453 RESID 4 (E): CA 59.542 59.542 60.117 -0.575 RESID 4 (E): H 8.177 8.177 8.610 -0.433 RESID 5 (D): N 119.768 119.768 119.015 0.753 RESID 5 (D): HA 4.461 4.461 4.407 0.054 RESID 5 (D): C 178.273 178.273 178.651 -0.378 RESID 5 (D): CA 56.425 56.425 57.373 -0.948 RESID 5 (D): CB 40.172 40.172 40.070 0.102 RESID 5 (D): H 8.064 8.064 8.713 -0.649 RESID 6 (L): N 121.053 121.053 121.135 -0.082 RESID 6 (L): HA 4.028 4.028 4.007 0.021 RESID 6 (L): C 177.811 177.811 178.277 -0.466 RESID 6 (L): CA 57.926 57.926 57.781 0.145 RESID 6 (L): CB 41.879 41.879 42.148 -0.268 RESID 6 (L): H 7.785 7.785 7.773 0.012 RESID 7 (K): N 117.877 117.877 118.507 -0.630 RESID 7 (K): HA 3.795 3.795 3.922 -0.127 RESID 7 (K): C 178.710 178.710 178.746 -0.036 RESID 7 (K): CA 60.304 60.304 59.627 0.677 RESID 7 (K): CB 32.284 32.284 32.330 -0.046 RESID 7 (K): H 7.995 7.995 7.958 0.037 RESID 8 (E): N 117.399 117.399 118.635 -1.236 RESID 8 (E): HA 4.097 4.097 4.085 0.012 RESID 8 (E): C 178.916 178.916 179.387 -0.471 RESID 8 (E): CA 58.689 58.689 58.845 -0.156 RESID 8 (E): H 7.760 7.760 7.684 0.076 RESID 9 (R): N 120.362 120.362 119.835 0.527 RESID 9 (R): HA 4.058 4.058 4.094 -0.036 RESID 9 (R): C 178.967 178.967 178.931 0.036 RESID 9 (R): CA 59.329 59.329 59.074 0.255 RESID 9 (R): CB 30.356 30.356 30.091 0.265 RESID 9 (R): H 7.996 7.996 7.688 0.308 RESID 10 (L): N 117.258 117.258 119.845 -2.587 RESID 10 (L): HA 4.086 4.086 3.996 0.090 RESID 10 (L): C 177.566 177.566 179.106 -1.540 RESID 10 (L): CA 57.122 57.122 57.951 -0.829 RESID 10 (L): CB 41.386 41.386 41.520 -0.134 RESID 10 (L): H 8.341 8.341 7.999 0.342 RESID 11 (K): N 119.034 119.034 116.451 2.583 RESID 11 (K): HA 4.039 4.039 4.105 -0.066 RESID 11 (K): C 178.736 178.736 179.240 -0.504 RESID 11 (K): CA 59.135 59.135 58.712 0.423 RESID 11 (K): H 7.707 7.707 7.645 0.062 RESID 12 (K): N 119.013 119.013 121.429 -2.416 RESID 12 (K): HA 4.188 4.188 4.134 0.054 RESID 12 (K): C 178.960 178.960 178.030 0.930 RESID 12 (K): CA 57.815 57.815 59.004 -1.189 RESID 12 (K): H 7.709 7.709 7.729 -0.020 RESID 13 (L): N 119.078 119.078 113.034 6.044 RESID 13 (L): HA 4.310 4.310 4.671 -0.361 RESID 13 (L): C 177.606 177.606 178.170 -0.564 RESID 13 (L): CA 55.418 55.418 54.888 0.530 RESID 13 (L): CB 42.881 42.881 42.885 -0.004 RESID 13 (L): H 7.705 7.705 7.728 -0.023 RESID 14 (G): N 108.342 108.342 108.019 0.323 RESID 14 (G): C 174.367 174.367 174.281 0.086 RESID 14 (G): CA 45.958 45.958 44.920 1.038 RESID 14 (G): H 8.107 8.107 7.835 0.272 RESID 15 (M): N 119.054 119.054 118.540 0.514 RESID 15 (M): HA 4.512 4.512 4.019 0.493 RESID 15 (M): C 175.916 175.916 174.757 1.159 RESID 15 (M): CA 55.467 55.467 56.028 -0.561 RESID 15 (M): CB 34.560 34.560 33.112 1.448 RESID 15 (M): H 7.686 7.686 7.903 -0.217 RESID 16 (S): N 120.057 120.057 116.870 3.187 RESID 16 (S): HA 4.400 4.400 4.508 -0.108 RESID 16 (S): C 174.742 174.742 175.846 -1.104 RESID 16 (S): CA 57.747 57.747 58.838 -1.091 RESID 16 (S): CB 64.785 64.785 63.754 1.031 RESID 16 (S): H 8.948 8.948 8.281 0.667 RESID 17 (E): N 123.142 123.142 125.298 -2.156 RESID 17 (E): HA 3.991 3.991 3.858 0.133 RESID 17 (E): C 178.556 178.556 178.195 0.361 RESID 17 (E): CA 59.710 59.710 60.274 -0.564 RESID 17 (E): CB 29.226 29.226 29.465 -0.239 RESID 17 (E): H 9.035 9.035 8.858 0.177 RESID 18 (E): N 118.705 118.705 119.264 -0.559 RESID 18 (E): HA 4.029 4.029 4.203 -0.174 RESID 18 (E): C 179.173 179.173 178.110 1.063 RESID 18 (E): CA 59.921 59.921 59.172 0.750 RESID 18 (E): CB 28.980 28.980 29.495 -0.515 RESID 18 (E): H 8.790 8.790 8.346 0.444 RESID 19 (C): N 118.720 118.720 118.535 0.185 RESID 19 (C): HA 4.291 4.291 4.246 0.045 RESID 19 (C): C 176.295 176.295 177.429 -1.134 RESID 19 (C): CA 59.285 59.285 62.511 -3.226 RESID 19 (C): CB 40.375 40.375 26.491 13.884 RESID 19 (C): H 7.875 7.875 7.473 0.402 RESID 20 (R): N 120.027 120.027 119.106 0.921 RESID 20 (R): HA 3.854 3.854 4.080 -0.226 RESID 20 (R): C 178.633 178.633 178.751 -0.118 RESID 20 (R): CA 60.628 60.628 58.409 2.219 RESID 20 (R): CB 29.851 29.851 28.119 1.732 RESID 20 (R): H 8.507 8.507 8.215 0.292 RESID 21 (Q): N 117.558 117.558 119.189 -1.631 RESID 21 (Q): HA 4.024 4.024 4.352 -0.328 RESID 21 (Q): C 179.122 179.122 178.854 0.268 RESID 21 (Q): CA 59.044 59.044 58.421 0.623 RESID 21 (Q): CB 28.281 28.281 28.535 -0.254 RESID 21 (Q): H 8.379 8.379 7.708 0.671 RESID 22 (R): N 120.355 120.355 120.514 -0.159 RESID 22 (R): HA 4.059 4.059 4.040 0.019 RESID 22 (R): C 178.967 178.967 178.862 0.105 RESID 22 (R): CA 59.416 59.416 59.552 -0.136 RESID 22 (R): H 7.859 7.859 7.871 -0.012 RESID 23 (L): N 120.539 120.539 119.595 0.944 RESID 23 (L): HA 4.048 4.048 4.028 0.020 RESID 23 (L): C 178.890 178.890 179.113 -0.223 RESID 23 (L): CA 58.018 58.018 57.681 0.337 RESID 23 (L): CB 41.428 41.428 41.549 -0.121 RESID 23 (L): H 8.332 8.332 7.776 0.556 RESID 24 (E): N 119.377 119.377 118.666 0.711 RESID 24 (E): HA 3.858 3.858 3.911 -0.053 RESID 24 (E): C 178.762 178.762 178.717 0.045 RESID 24 (E): CA 59.962 59.962 59.742 0.220 RESID 24 (E): H 8.296 8.296 8.301 -0.005 RESID 25 (K): N 118.971 118.971 119.920 -0.949 RESID 25 (K): HA 4.054 4.054 4.236 -0.182 RESID 25 (K): C 178.402 178.402 179.045 -0.643 RESID 25 (K): CA 59.370 59.370 59.104 0.266 RESID 25 (K): CB 32.595 32.595 32.379 0.216 RESID 25 (K): H 7.637 7.637 7.436 0.201 RESID 26 (M): N 117.688 117.688 117.411 0.277 RESID 26 (M): HA 4.199 4.199 4.353 -0.154 RESID 26 (M): C 178.222 178.222 177.951 0.271 RESID 26 (M): CA 58.414 58.414 56.856 1.558 RESID 26 (M): CB 33.182 33.182 31.448 1.734 RESID 26 (M): H 7.953 7.953 7.965 -0.012 RESID 27 (C): N 117.669 117.669 116.116 1.553 RESID 27 (C): HA 4.292 4.292 4.223 0.069 RESID 27 (C): C 176.218 176.218 176.766 -0.548 RESID 27 (C): CA 59.277 59.277 60.680 -1.403 RESID 27 (C): CB 40.302 40.302 26.724 13.578 RESID 27 (C): H 8.264 8.264 7.783 0.481 RESID 28 (K): N 120.893 120.893 118.211 2.682 RESID 28 (K): HA 4.184 4.184 4.278 -0.094 RESID 28 (K): C 177.862 177.862 177.896 -0.034 RESID 28 (K): CA 58.415 58.415 58.087 0.329 RESID 28 (K): CB 33.096 33.096 33.121 -0.025 RESID 28 (K): H 7.983 7.983 8.093 -0.110 RESID 29 (E): N 117.203 117.203 116.972 0.231 RESID 29 (E): HA 4.364 4.364 4.428 -0.064 RESID 29 (E): C 176.937 176.937 175.991 0.946 RESID 29 (E): CA 56.783 56.783 56.079 0.704 RESID 29 (E): CB 30.340 30.340 30.490 -0.150 RESID 29 (E): H 8.110 8.110 8.020 0.090 RESID 30 (G): N 109.260 109.260 108.955 0.305 RESID 30 (G): C 174.162 174.162 173.021 1.141 RESID 30 (G): CA 45.496 45.496 45.466 0.030 RESID 30 (G): H 7.990 7.990 7.551 0.439 RESID 31 (T): N 113.648 113.648 113.130 0.518 RESID 31 (T): HA 4.594 4.594 4.785 -0.191 RESID 31 (T): C 175.035 175.035 175.268 -0.233 RESID 31 (T): CA 60.974 60.974 60.238 0.736 RESID 31 (T): CB 70.524 70.524 72.121 -1.597 RESID 31 (T): H 8.257 8.257 7.561 0.696 RESID 32 (S): N 118.066 118.066 118.653 -0.587 RESID 32 (S): HA 4.360 4.360 4.099 0.261 RESID 32 (S): C 175.472 175.472 176.080 -0.608 RESID 32 (S): CA 59.857 59.857 60.945 -1.088 RESID 32 (S): CB 63.485 63.485 63.398 0.087 RESID 32 (S): H 8.633 8.633 8.919 -0.286 RESID 33 (E): N 122.577 122.577 121.754 0.823 RESID 33 (E): HA 4.209 4.209 4.204 0.005 RESID 33 (E): C 177.528 177.528 177.694 -0.166 RESID 33 (E): CA 58.406 58.406 58.688 -0.282 RESID 33 (E): CB 29.788 29.788 29.326 0.462 RESID 33 (E): H 8.532 8.532 8.464 0.068 RESID 34 (D): N 120.121 120.121 119.229 0.892 RESID 34 (D): HA 4.487 4.487 4.542 -0.055 RESID 34 (D): C 177.605 177.605 177.585 0.020 RESID 34 (D): CA 55.826 55.826 56.216 -0.390 RESID 34 (D): CB 40.979 40.979 40.975 0.004 RESID 34 (D): H 8.122 8.122 7.682 0.440 RESID 35 (A): N 123.997 123.997 122.971 1.026 RESID 35 (A): HA 4.009 4.009 3.962 0.047 RESID 35 (A): C 178.890 178.890 179.369 -0.479 RESID 35 (A): CA 55.190 55.190 55.369 -0.179 RESID 35 (A): CB 18.819 18.819 18.499 0.320 RESID 35 (A): H 8.107 8.107 7.499 0.608 RESID 36 (E): N 117.393 117.393 117.355 0.038 RESID 36 (E): HA 3.917 3.917 3.910 0.007 RESID 36 (E): C 178.505 178.505 178.307 0.198 RESID 36 (E): CA 59.356 59.356 58.739 0.617 RESID 36 (E): H 8.353 8.353 7.845 0.508 RESID 37 (R): N 118.853 118.853 120.555 -1.702 RESID 37 (R): HA 4.030 4.030 4.114 -0.084 RESID 37 (R): C 178.556 178.556 178.148 0.408 RESID 37 (R): CA 58.705 58.705 58.867 -0.162 RESID 37 (R): CB 30.225 30.225 30.216 0.009 RESID 37 (R): H 7.779 7.779 7.379 0.400 RESID 38 (M): N 118.299 118.299 115.789 2.510 RESID 38 (M): HA 4.231 4.231 4.376 -0.145 RESID 38 (M): C 177.811 177.811 177.936 -0.125 RESID 38 (M): CA 57.445 57.445 56.241 1.204 RESID 38 (M): CB 32.313 32.313 32.331 -0.018 RESID 38 (M): H 7.960 7.960 7.931 0.029 RESID 39 (A): N 121.698 121.698 122.604 -0.906 RESID 39 (A): HA 4.063 4.063 4.087 -0.024 RESID 39 (A): C 178.813 178.813 178.621 0.192 RESID 39 (A): CA 54.480 54.480 54.925 -0.445 RESID 39 (A): CB 18.610 18.610 18.698 -0.088 RESID 39 (A): H 8.125 8.125 7.790 0.335 RESID 40 (R): N 116.657 116.657 116.265 0.392 RESID 40 (R): HA 4.174 4.174 4.251 -0.077 RESID 40 (R): C 177.220 177.220 176.256 0.964 RESID 40 (R): CA 57.811 57.811 57.553 0.258 RESID 40 (R): CB 30.121 30.121 29.822 0.299 RESID 40 (R): H 7.738 7.738 7.885 -0.147 RESID 41 (N): N 116.193 116.193 115.517 0.676 RESID 41 (N): HA 4.734 4.734 4.845 -0.111 RESID 41 (N): C 175.369 175.369 174.827 0.542 RESID 41 (N): CA 53.837 53.837 53.768 0.069 RESID 41 (N): CB 39.136 39.136 40.368 -1.232 RESID 41 (N): H 7.896 7.896 7.681 0.215 RESID 42 (C): N 118.352 118.352 119.280 -0.928 RESID 42 (C): HA 4.563 4.563 4.419 0.144 RESID 42 (C): C 174.213 174.213 174.395 -0.182 RESID 42 (C): CA 57.045 57.045 59.156 -2.111 RESID 42 (C): CB 41.719 41.719 29.461 12.258 RESID 42 (C): H 7.997 7.997 7.624 0.373 RESID 43 (E): N 122.347 122.347 120.804 1.543 RESID 43 (E): HA 4.397 4.397 3.999 0.398 RESID 43 (E): C 175.369 175.369 175.401 -0.032 RESID 43 (E): CA 56.708 56.708 56.643 0.065 RESID 43 (E): H 8.307 8.307 8.125 0.182 N HA C CA CB H RESID 3 (C): 2.736 -0.086 0.549 -0.586 13.325 0.987 RESID 4 (E): -2.006 0.113 0.453 -0.575 ----- -0.433 RESID 5 (D): 0.753 0.054 -0.378 -0.948 0.102 -0.649 RESID 6 (L): -0.082 0.021 -0.466 0.145 -0.268 0.012 RESID 7 (K): -0.630 -0.127 -0.036 0.677 -0.046 0.037 RESID 8 (E): -1.236 0.012 -0.471 -0.156 ----- 0.076 RESID 9 (R): 0.527 -0.036 0.036 0.255 0.265 0.308 RESID 10 (L): -2.587 0.090 -1.540 -0.829 -0.134 0.342 RESID 11 (K): 2.583 -0.066 -0.504 0.423 ----- 0.062 RESID 12 (K): -2.416 0.054 0.930 -1.189 ----- -0.020 RESID 13 (L): 6.044 -0.361 -0.564 0.530 -0.004 -0.023 RESID 14 (G): 0.323 ----- 0.086 1.038 ----- 0.272 RESID 15 (M): 0.514 0.493 1.159 -0.561 1.448 -0.217 RESID 16 (S): 3.187 -0.108 -1.104 -1.091 1.031 0.667 RESID 17 (E): -2.156 0.133 0.361 -0.564 -0.239 0.177 RESID 18 (E): -0.559 -0.174 1.063 0.750 -0.515 0.444 RESID 19 (C): 0.185 0.045 -1.134 -3.226 13.884 0.402 RESID 20 (R): 0.921 -0.226 -0.118 2.219 1.732 0.292 RESID 21 (Q): -1.631 -0.328 0.268 0.623 -0.254 0.671 RESID 22 (R): -0.159 0.019 0.105 -0.136 ----- -0.012 RESID 23 (L): 0.944 0.020 -0.223 0.337 -0.121 0.556 RESID 24 (E): 0.711 -0.053 0.045 0.220 ----- -0.005 RESID 25 (K): -0.949 -0.182 -0.643 0.266 0.216 0.201 RESID 26 (M): 0.277 -0.154 0.271 1.558 1.734 -0.012 RESID 27 (C): 1.553 0.069 -0.548 -1.403 13.578 0.481 RESID 28 (K): 2.682 -0.094 -0.034 0.329 -0.025 -0.110 RESID 29 (E): 0.231 -0.064 0.946 0.704 -0.150 0.090 RESID 30 (G): 0.305 ----- 1.141 0.030 ----- 0.439 RESID 31 (T): 0.518 -0.191 -0.233 0.736 -1.597 0.696 RESID 32 (S): -0.587 0.261 -0.608 -1.088 0.087 -0.286 RESID 33 (E): 0.823 0.005 -0.166 -0.282 0.462 0.068 RESID 34 (D): 0.892 -0.055 0.020 -0.390 0.004 0.440 RESID 35 (A): 1.026 0.047 -0.479 -0.179 0.320 0.608 RESID 36 (E): 0.038 0.007 0.198 0.617 ----- 0.508 RESID 37 (R): -1.702 -0.084 0.408 -0.162 0.009 0.400 RESID 38 (M): 2.510 -0.145 -0.125 1.204 -0.018 0.029 RESID 39 (A): -0.906 -0.024 0.192 -0.445 -0.088 0.335 RESID 40 (R): 0.392 -0.077 0.964 0.258 0.299 -0.147 RESID 41 (N): 0.676 -0.111 0.542 0.069 -1.232 0.215 RESID 42 (C): -0.928 0.144 -0.182 -2.111 12.258 0.373 RESID 43 (E): 1.543 0.398 -0.032 0.065 ----- 0.182 DATA CS_STAT_INFO N RMS: 1.698 ppm Count: 41 Average Difference: -0.350 +/- 1.682 ppm DATA CS_STAT_INFO HA RMS: 0.179 ppm Count: 44 Average Difference: -0.001 +/- 0.181 ppm DATA CS_STAT_INFO C RMS: 0.674 ppm Count: 42 Average Difference: -0.050 +/- 0.681 ppm DATA CS_STAT_INFO CA RMS: 0.964 ppm Count: 42 Average Difference: 0.041 +/- 0.975 ppm DATA CS_STAT_INFO CB RMS: 4.741 ppm Count: 32 Average Difference: -1.757 +/- 4.474 ppm DATA CS_STAT_INFO HN RMS: 0.382 ppm Count: 41 Average Difference: -0.206 +/- 0.326 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.501 4.501 4.391 0.110 RESID 2 (P): C 178.016 178.016 176.821 1.195 RESID 2 (P): CA 64.811 64.811 63.406 1.405 RESID 2 (P): CB 32.260 32.260 30.179 2.081 RESID 3 (C): N 117.098 117.098 120.663 -3.565 RESID 3 (C): HA 4.510 4.510 3.997 0.513 RESID 3 (C): C 176.295 176.295 176.700 -0.405 RESID 3 (C): CA 57.465 57.465 60.849 -3.384 RESID 3 (C): CB 39.971 39.971 26.032 13.939 RESID 3 (C): H 9.130 9.130 8.633 0.497 RESID 4 (E): N 121.091 121.091 120.387 0.704 RESID 4 (E): HA 4.074 4.074 3.939 0.135 RESID 4 (E): C 178.196 178.196 177.593 0.603 RESID 4 (E): CA 59.542 59.542 59.897 -0.355 RESID 4 (E): H 8.177 8.177 8.727 -0.550 RESID 5 (D): N 119.768 119.768 119.457 0.311 RESID 5 (D): HA 4.461 4.461 4.540 -0.079 RESID 5 (D): C 178.273 178.273 178.551 -0.278 RESID 5 (D): CA 56.425 56.425 57.381 -0.956 RESID 5 (D): CB 40.172 40.172 40.499 -0.327 RESID 5 (D): H 8.064 8.064 7.680 0.384 RESID 6 (L): N 121.053 121.053 120.610 0.443 RESID 6 (L): HA 4.028 4.028 4.055 -0.027 RESID 6 (L): C 177.811 177.811 178.238 -0.427 RESID 6 (L): CA 57.926 57.926 58.018 -0.092 RESID 6 (L): CB 41.879 41.879 41.976 -0.097 RESID 6 (L): H 7.785 7.785 7.795 -0.010 RESID 7 (K): N 117.877 117.877 119.145 -1.268 RESID 7 (K): HA 3.795 3.795 3.826 -0.031 RESID 7 (K): C 178.710 178.710 178.927 -0.217 RESID 7 (K): CA 60.304 60.304 60.362 -0.058 RESID 7 (K): CB 32.284 32.284 32.328 -0.044 RESID 7 (K): H 7.995 7.995 8.219 -0.224 RESID 8 (E): N 117.399 117.399 117.867 -0.468 RESID 8 (E): HA 4.097 4.097 3.985 0.112 RESID 8 (E): C 178.916 178.916 179.090 -0.174 RESID 8 (E): CA 58.689 58.689 59.586 -0.897 RESID 8 (E): H 7.760 7.760 8.375 -0.615 RESID 9 (R): N 120.362 120.362 119.584 0.778 RESID 9 (R): HA 4.058 4.058 4.105 -0.047 RESID 9 (R): C 178.967 178.967 178.891 0.076 RESID 9 (R): CA 59.329 59.329 58.811 0.518 RESID 9 (R): CB 30.356 30.356 29.939 0.417 RESID 9 (R): H 7.996 7.996 7.598 0.398 RESID 10 (L): N 117.258 117.258 119.384 -2.126 RESID 10 (L): HA 4.086 4.086 3.958 0.128 RESID 10 (L): C 177.566 177.566 178.759 -1.193 RESID 10 (L): CA 57.122 57.122 58.124 -1.002 RESID 10 (L): CB 41.386 41.386 41.353 0.033 RESID 10 (L): H 8.341 8.341 7.833 0.508 RESID 11 (K): N 119.034 119.034 117.423 1.611 RESID 11 (K): HA 4.039 4.039 3.964 0.075 RESID 11 (K): C 178.736 178.736 178.930 -0.194 RESID 11 (K): CA 59.135 59.135 59.435 -0.300 RESID 11 (K): H 7.707 7.707 7.678 0.029 RESID 12 (K): N 119.013 119.013 119.240 -0.227 RESID 12 (K): HA 4.188 4.188 4.113 0.075 RESID 12 (K): C 178.960 178.960 179.417 -0.457 RESID 12 (K): CA 57.815 57.815 58.651 -0.836 RESID 12 (K): H 7.709 7.709 7.674 0.035 RESID 13 (L): N 119.078 119.078 118.769 0.309 RESID 13 (L): HA 4.310 4.310 4.170 0.140 RESID 13 (L): C 177.606 177.606 176.242 1.364 RESID 13 (L): CA 55.418 55.418 55.239 0.179 RESID 13 (L): CB 42.881 42.881 42.686 0.195 RESID 13 (L): H 7.705 7.705 8.001 -0.296 RESID 14 (G): N 108.342 108.342 106.345 1.997 RESID 14 (G): C 174.367 174.367 174.565 -0.198 RESID 14 (G): CA 45.958 45.958 45.388 0.570 RESID 14 (G): H 8.107 8.107 7.511 0.596 RESID 15 (M): N 119.054 119.054 116.385 2.669 RESID 15 (M): HA 4.512 4.512 4.760 -0.248 RESID 15 (M): C 175.916 175.916 175.044 0.872 RESID 15 (M): CA 55.467 55.467 54.716 0.751 RESID 15 (M): CB 34.560 34.560 34.039 0.521 RESID 15 (M): H 7.686 7.686 7.436 0.250 RESID 16 (S): N 120.057 120.057 116.449 3.608 RESID 16 (S): HA 4.400 4.400 4.599 -0.199 RESID 16 (S): C 174.742 174.742 175.589 -0.847 RESID 16 (S): CA 57.747 57.747 57.585 0.162 RESID 16 (S): CB 64.785 64.785 64.166 0.619 RESID 16 (S): H 8.948 8.948 8.340 0.608 RESID 17 (E): N 123.142 123.142 124.080 -0.938 RESID 17 (E): HA 3.991 3.991 3.860 0.131 RESID 17 (E): C 178.556 178.556 178.456 0.100 RESID 17 (E): CA 59.710 59.710 60.171 -0.461 RESID 17 (E): CB 29.226 29.226 29.507 -0.281 RESID 17 (E): H 9.035 9.035 9.078 -0.043 RESID 18 (E): N 118.705 118.705 118.736 -0.031 RESID 18 (E): HA 4.029 4.029 4.115 -0.086 RESID 18 (E): C 179.173 179.173 178.687 0.486 RESID 18 (E): CA 59.921 59.921 58.989 0.932 RESID 18 (E): CB 28.980 28.980 28.858 0.122 RESID 18 (E): H 8.790 8.790 8.771 0.019 RESID 19 (C): N 118.720 118.720 119.909 -1.189 RESID 19 (C): HA 4.291 4.291 4.192 0.099 RESID 19 (C): C 176.295 176.295 177.400 -1.105 RESID 19 (C): CA 59.285 59.285 62.346 -3.061 RESID 19 (C): CB 40.375 40.375 26.173 14.202 RESID 19 (C): H 7.875 7.875 7.546 0.329 RESID 20 (R): N 120.027 120.027 119.616 0.411 RESID 20 (R): HA 3.854 3.854 3.913 -0.059 RESID 20 (R): C 178.633 178.633 179.180 -0.547 RESID 20 (R): CA 60.628 60.628 59.984 0.644 RESID 20 (R): CB 29.851 29.851 29.811 0.040 RESID 20 (R): H 8.507 8.507 7.664 0.843 RESID 21 (Q): N 117.558 117.558 116.797 0.761 RESID 21 (Q): HA 4.024 4.024 4.196 -0.172 RESID 21 (Q): C 179.122 179.122 178.782 0.340 RESID 21 (Q): CA 59.044 59.044 58.621 0.423 RESID 21 (Q): CB 28.281 28.281 28.375 -0.094 RESID 21 (Q): H 8.379 8.379 7.945 0.434 RESID 22 (R): N 120.355 120.355 120.275 0.080 RESID 22 (R): HA 4.059 4.059 4.101 -0.042 RESID 22 (R): C 178.967 178.967 178.842 0.125 RESID 22 (R): CA 59.416 59.416 59.155 0.261 RESID 22 (R): H 7.859 7.859 7.645 0.214 RESID 23 (L): N 120.539 120.539 120.361 0.178 RESID 23 (L): HA 4.048 4.048 4.082 -0.034 RESID 23 (L): C 178.890 178.890 178.993 -0.103 RESID 23 (L): CA 58.018 58.018 57.619 0.399 RESID 23 (L): CB 41.428 41.428 41.619 -0.191 RESID 23 (L): H 8.332 8.332 7.989 0.343 RESID 24 (E): N 119.377 119.377 118.785 0.592 RESID 24 (E): HA 3.858 3.858 4.029 -0.171 RESID 24 (E): C 178.762 178.762 178.566 0.196 RESID 24 (E): CA 59.962 59.962 59.114 0.848 RESID 24 (E): H 8.296 8.296 8.652 -0.356 RESID 25 (K): N 118.971 118.971 119.771 -0.800 RESID 25 (K): HA 4.054 4.054 4.084 -0.030 RESID 25 (K): C 178.402 178.402 178.549 -0.147 RESID 25 (K): CA 59.370 59.370 59.321 0.049 RESID 25 (K): CB 32.595 32.595 32.342 0.254 RESID 25 (K): H 7.637 7.637 7.574 0.063 RESID 26 (M): N 117.688 117.688 117.907 -0.219 RESID 26 (M): HA 4.199 4.199 4.324 -0.125 RESID 26 (M): C 178.222 178.222 178.606 -0.384 RESID 26 (M): CA 58.414 58.414 57.138 1.276 RESID 26 (M): CB 33.182 33.182 31.352 1.830 RESID 26 (M): H 7.953 7.953 7.998 -0.045 RESID 27 (C): N 117.669 117.669 116.669 1.000 RESID 27 (C): HA 4.292 4.292 4.224 0.068 RESID 27 (C): C 176.218 176.218 175.760 0.458 RESID 27 (C): CA 59.277 59.277 60.949 -1.671 RESID 27 (C): CB 40.302 40.302 26.345 13.957 RESID 27 (C): H 8.264 8.264 7.904 0.360 RESID 28 (K): N 120.893 120.893 118.187 2.706 RESID 28 (K): HA 4.184 4.184 4.320 -0.136 RESID 28 (K): C 177.862 177.862 177.802 0.060 RESID 28 (K): CA 58.415 58.415 57.751 0.664 RESID 28 (K): CB 33.096 33.096 33.041 0.055 RESID 28 (K): H 7.983 7.983 7.253 0.730 RESID 29 (E): N 117.203 117.203 117.374 -0.171 RESID 29 (E): HA 4.364 4.364 4.395 -0.031 RESID 29 (E): C 176.937 176.937 177.299 -0.362 RESID 29 (E): CA 56.783 56.783 57.014 -0.231 RESID 29 (E): CB 30.340 30.340 30.461 -0.121 RESID 29 (E): H 8.110 8.110 8.313 -0.203 RESID 30 (G): N 109.260 109.260 108.259 1.001 RESID 30 (G): C 174.162 174.162 173.692 0.470 RESID 30 (G): CA 45.496 45.496 44.696 0.800 RESID 30 (G): H 7.990 7.990 7.673 0.317 RESID 31 (T): N 113.648 113.648 112.515 1.133 RESID 31 (T): HA 4.594 4.594 4.692 -0.098 RESID 31 (T): C 175.035 175.035 176.036 -1.001 RESID 31 (T): CA 60.974 60.974 60.245 0.729 RESID 31 (T): CB 70.524 70.524 72.528 -2.004 RESID 31 (T): H 8.257 8.257 8.440 -0.183 RESID 32 (S): N 118.066 118.066 117.189 0.877 RESID 32 (S): HA 4.360 4.360 4.098 0.262 RESID 32 (S): C 175.472 175.472 176.307 -0.835 RESID 32 (S): CA 59.857 59.857 62.244 -2.387 RESID 32 (S): CB 63.485 63.485 63.277 0.208 RESID 32 (S): H 8.633 8.633 8.755 -0.122 RESID 33 (E): N 122.577 122.577 122.476 0.101 RESID 33 (E): HA 4.209 4.209 4.260 -0.051 RESID 33 (E): C 177.528 177.528 178.046 -0.518 RESID 33 (E): CA 58.406 58.406 59.460 -1.054 RESID 33 (E): CB 29.788 29.788 29.218 0.570 RESID 33 (E): H 8.532 8.532 8.313 0.219 RESID 34 (D): N 120.121 120.121 119.619 0.502 RESID 34 (D): HA 4.487 4.487 4.389 0.098 RESID 34 (D): C 177.605 177.605 178.103 -0.498 RESID 34 (D): CA 55.826 55.826 57.355 -1.530 RESID 34 (D): CB 40.979 40.979 40.325 0.654 RESID 34 (D): H 8.122 8.122 7.870 0.252 RESID 35 (A): N 123.997 123.997 122.067 1.930 RESID 35 (A): HA 4.009 4.009 4.065 -0.056 RESID 35 (A): C 178.890 178.890 179.025 -0.135 RESID 35 (A): CA 55.190 55.190 55.082 0.108 RESID 35 (A): CB 18.819 18.819 18.691 0.128 RESID 35 (A): H 8.107 8.107 7.506 0.601 RESID 36 (E): N 117.393 117.393 118.100 -0.707 RESID 36 (E): HA 3.917 3.917 3.940 -0.023 RESID 36 (E): C 178.505 178.505 178.915 -0.410 RESID 36 (E): CA 59.356 59.356 58.830 0.526 RESID 36 (E): H 8.353 8.353 7.757 0.596 RESID 37 (R): N 118.853 118.853 120.054 -1.201 RESID 37 (R): HA 4.030 4.030 4.053 -0.023 RESID 37 (R): C 178.556 178.556 179.011 -0.455 RESID 37 (R): CA 58.705 58.705 59.083 -0.378 RESID 37 (R): CB 30.225 30.225 30.227 -0.003 RESID 37 (R): H 7.779 7.779 8.314 -0.535 RESID 38 (M): N 118.299 118.299 115.265 3.034 RESID 38 (M): HA 4.231 4.231 4.356 -0.125 RESID 38 (M): C 177.811 177.811 177.378 0.433 RESID 38 (M): CA 57.445 57.445 56.013 1.432 RESID 38 (M): CB 32.313 32.313 31.809 0.504 RESID 38 (M): H 7.960 7.960 7.495 0.465 RESID 39 (A): N 121.698 121.698 120.517 1.181 RESID 39 (A): HA 4.063 4.063 4.175 -0.112 RESID 39 (A): C 178.813 178.813 178.726 0.087 RESID 39 (A): CA 54.480 54.480 54.273 0.207 RESID 39 (A): CB 18.610 18.610 19.649 -1.039 RESID 39 (A): H 8.125 8.125 7.787 0.338 RESID 40 (R): N 116.657 116.657 115.351 1.306 RESID 40 (R): HA 4.174 4.174 4.515 -0.341 RESID 40 (R): C 177.220 177.220 176.876 0.344 RESID 40 (R): CA 57.811 57.811 57.357 0.454 RESID 40 (R): CB 30.121 30.121 30.225 -0.104 RESID 40 (R): H 7.738 7.738 7.901 -0.163 RESID 41 (N): N 116.193 116.193 115.760 0.433 RESID 41 (N): HA 4.734 4.734 4.864 -0.130 RESID 41 (N): C 175.369 175.369 175.233 0.136 RESID 41 (N): CA 53.837 53.837 53.254 0.583 RESID 41 (N): CB 39.136 39.136 40.230 -1.094 RESID 41 (N): H 7.896 7.896 8.077 -0.181 RESID 42 (C): N 118.352 118.352 119.893 -1.541 RESID 42 (C): HA 4.563 4.563 4.334 0.229 RESID 42 (C): C 174.213 174.213 175.766 -1.553 RESID 42 (C): CA 57.045 57.045 61.333 -4.288 RESID 42 (C): CB 41.719 41.719 28.529 13.190 RESID 42 (C): H 7.997 7.997 7.892 0.105 RESID 43 (E): N 122.347 122.347 117.132 5.215 RESID 43 (E): HA 4.397 4.397 4.284 0.113 RESID 43 (E): C 175.369 175.369 176.227 -0.858 RESID 43 (E): CA 56.708 56.708 56.343 0.365 RESID 43 (E): H 8.307 8.307 8.298 0.009 N HA C CA CB H RESID 3 (C): -3.565 0.513 -0.405 -3.384 13.939 0.497 RESID 4 (E): 0.704 0.135 0.603 -0.355 ----- -0.550 RESID 5 (D): 0.311 -0.079 -0.278 -0.956 -0.327 0.384 RESID 6 (L): 0.443 -0.027 -0.427 -0.092 -0.097 -0.010 RESID 7 (K): -1.268 -0.031 -0.217 -0.058 -0.044 -0.224 RESID 8 (E): -0.468 0.112 -0.174 -0.897 ----- -0.615 RESID 9 (R): 0.778 -0.047 0.076 0.518 0.417 0.398 RESID 10 (L): -2.126 0.128 -1.193 -1.002 0.033 0.508 RESID 11 (K): 1.611 0.075 -0.194 -0.300 ----- 0.029 RESID 12 (K): -0.227 0.075 -0.457 -0.836 ----- 0.035 RESID 13 (L): 0.309 0.140 1.364 0.179 0.195 -0.296 RESID 14 (G): 1.997 ----- -0.198 0.570 ----- 0.596 RESID 15 (M): 2.669 -0.248 0.872 0.751 0.521 0.250 RESID 16 (S): 3.608 -0.199 -0.847 0.162 0.619 0.608 RESID 17 (E): -0.938 0.131 0.100 -0.461 -0.281 -0.043 RESID 18 (E): -0.031 -0.086 0.486 0.932 0.122 0.019 RESID 19 (C): -1.189 0.099 -1.105 -3.061 14.202 0.329 RESID 20 (R): 0.411 -0.059 -0.547 0.644 0.040 0.843 RESID 21 (Q): 0.761 -0.172 0.340 0.423 -0.094 0.434 RESID 22 (R): 0.080 -0.042 0.125 0.261 ----- 0.214 RESID 23 (L): 0.178 -0.034 -0.103 0.399 -0.191 0.343 RESID 24 (E): 0.592 -0.171 0.196 0.848 ----- -0.356 RESID 25 (K): -0.800 -0.030 -0.147 0.049 0.254 0.063 RESID 26 (M): -0.219 -0.125 -0.384 1.276 1.830 -0.045 RESID 27 (C): 1.000 0.068 0.458 -1.671 13.957 0.360 RESID 28 (K): 2.706 -0.136 0.060 0.664 0.055 0.730 RESID 29 (E): -0.171 -0.031 -0.362 -0.231 -0.121 -0.203 RESID 30 (G): 1.001 ----- 0.470 0.800 ----- 0.317 RESID 31 (T): 1.133 -0.098 -1.001 0.729 -2.004 -0.183 RESID 32 (S): 0.877 0.262 -0.835 -2.387 0.208 -0.122 RESID 33 (E): 0.101 -0.051 -0.518 -1.054 0.570 0.219 RESID 34 (D): 0.502 0.098 -0.498 -1.530 0.654 0.252 RESID 35 (A): 1.930 -0.056 -0.135 0.108 0.128 0.601 RESID 36 (E): -0.707 -0.023 -0.410 0.526 ----- 0.596 RESID 37 (R): -1.201 -0.023 -0.455 -0.378 -0.003 -0.535 RESID 38 (M): 3.034 -0.125 0.433 1.432 0.504 0.465 RESID 39 (A): 1.181 -0.112 0.087 0.207 -1.039 0.338 RESID 40 (R): 1.306 -0.341 0.344 0.454 -0.104 -0.163 RESID 41 (N): 0.433 -0.130 0.136 0.583 -1.094 -0.181 RESID 42 (C): -1.541 0.229 -1.553 -4.288 13.190 0.105 RESID 43 (E): 5.215 0.113 -0.858 0.365 ----- 0.009 DATA CS_STAT_INFO N RMS: 1.644 ppm Count: 41 Average Difference: -0.498 +/- 1.586 ppm DATA CS_STAT_INFO HA RMS: 0.177 ppm Count: 44 Average Difference: 0.004 +/- 0.179 ppm DATA CS_STAT_INFO C RMS: 0.619 ppm Count: 42 Average Difference: 0.142 +/- 0.610 ppm DATA CS_STAT_INFO CA RMS: 1.264 ppm Count: 42 Average Difference: 0.206 +/- 1.262 ppm DATA CS_STAT_INFO CB RMS: 4.940 ppm Count: 32 Average Difference: -1.816 +/- 4.668 ppm DATA CS_STAT_INFO HN RMS: 0.385 ppm Count: 41 Average Difference: -0.147 +/- 0.361 ppm