For BMRB entry 19764: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (D): N 118.854 118.854 121.292 -2.438 RESID 2 (D): HA 4.701 4.701 4.843 -0.142 RESID 2 (D): C 175.219 175.219 176.257 -1.038 RESID 2 (D): CA 53.518 53.518 54.701 -1.183 RESID 2 (D): CB 39.533 39.533 41.179 -1.646 RESID 2 (D): H 8.445 8.445 8.655 -0.210 RESID 3 (S): N 114.607 114.607 115.716 -1.109 RESID 3 (S): HA 4.513 4.513 4.764 -0.251 RESID 3 (S): C 174.542 174.542 174.409 0.133 RESID 3 (S): CA 58.447 58.447 57.710 0.737 RESID 3 (S): CB 63.931 63.931 63.442 0.489 RESID 3 (S): H 7.993 7.993 8.106 -0.113 RESID 4 (A): N 125.695 125.695 127.277 -1.582 RESID 4 (A): HA 4.475 4.475 4.371 0.104 RESID 4 (A): CA 54.340 54.340 55.592 -1.252 RESID 4 (A): CB 16.965 16.965 16.726 0.239 RESID 4 (A): H 8.476 8.476 8.748 -0.272 RESID 5 (P): HA 4.273 4.273 4.423 -0.150 RESID 5 (P): C 177.273 177.273 178.536 -1.263 RESID 5 (P): CA 65.399 65.399 65.052 0.348 RESID 5 (P): CB 30.875 30.875 31.680 -0.805 RESID 6 (F): N 116.345 116.345 118.714 -2.369 RESID 6 (F): HA 4.255 4.255 4.358 -0.103 RESID 6 (F): C 177.011 177.011 178.299 -1.288 RESID 6 (F): CA 61.203 61.203 60.891 0.312 RESID 6 (F): CB 38.703 38.703 39.274 -0.571 RESID 6 (F): H 7.769 7.769 8.123 -0.354 RESID 7 (E): N 118.531 118.531 120.743 -2.212 RESID 7 (E): HA 3.972 3.972 4.127 -0.155 RESID 7 (E): C 177.743 177.743 179.309 -1.566 RESID 7 (E): CA 59.818 59.818 59.559 0.260 RESID 7 (E): CB 28.080 28.080 29.600 -1.520 RESID 7 (E): H 8.334 8.334 7.958 0.376 RESID 8 (L): N 119.001 119.001 119.724 -0.723 RESID 8 (L): HA 4.112 4.112 4.109 0.003 RESID 8 (L): C 177.995 177.995 178.791 -0.796 RESID 8 (L): CA 58.093 58.093 57.776 0.317 RESID 8 (L): CB 41.424 41.424 40.893 0.531 RESID 8 (L): H 8.254 8.254 7.697 0.557 RESID 9 (F): N 118.536 118.536 119.925 -1.389 RESID 9 (F): HA 4.071 4.071 4.064 0.007 RESID 9 (F): C 177.219 177.219 177.659 -0.440 RESID 9 (F): CA 61.496 61.496 61.540 -0.044 RESID 9 (F): CB 38.768 38.768 38.721 0.047 RESID 9 (F): H 8.148 8.148 7.854 0.294 RESID 10 (F): N 119.124 119.124 119.018 0.106 RESID 10 (F): HA 4.067 4.067 4.201 -0.134 RESID 10 (F): CA 61.545 61.545 60.838 0.707 RESID 10 (F): CB 38.850 38.850 39.468 -0.618 RESID 10 (F): H 8.572 8.572 8.307 0.265 RESID 11 (M): N 120.911 120.911 117.621 3.290 RESID 11 (M): HA 4.019 4.019 4.115 -0.096 RESID 11 (M): C 178.246 178.246 177.189 1.057 RESID 11 (M): CA 59.255 59.255 57.997 1.258 RESID 11 (M): CB 32.680 32.680 32.068 0.612 RESID 11 (M): H 8.555 8.555 7.399 1.156 RESID 12 (I): N 120.842 120.842 117.744 3.098 RESID 12 (I): HA 3.560 3.560 3.627 -0.067 RESID 12 (I): C 176.760 176.760 177.508 -0.748 RESID 12 (I): CA 65.194 65.194 64.995 0.199 RESID 12 (I): CB 37.587 37.587 38.084 -0.497 RESID 12 (I): H 8.536 8.536 8.122 0.414 RESID 13 (N): N 117.647 117.647 118.272 -0.625 RESID 13 (N): HA 4.144 4.144 4.198 -0.054 RESID 13 (N): C 176.858 176.858 177.759 -0.901 RESID 13 (N): CA 57.064 57.064 56.737 0.327 RESID 13 (N): CB 38.939 38.939 38.097 0.842 RESID 13 (N): H 8.097 8.097 7.605 0.492 RESID 14 (T): N 114.513 114.513 116.345 -1.832 RESID 14 (T): HA 3.651 3.651 3.724 -0.073 RESID 14 (T): C 175.252 175.252 176.530 -1.278 RESID 14 (T): CA 67.551 67.551 65.807 1.744 RESID 14 (T): CB 67.810 67.810 68.006 -0.196 RESID 14 (T): H 8.018 8.018 7.519 0.499 RESID 15 (S): N 117.295 117.295 117.573 -0.278 RESID 15 (S): HA 3.986 3.986 4.182 -0.196 RESID 15 (S): C 174.782 174.782 176.039 -1.257 RESID 15 (S): CA 63.103 63.103 61.873 1.230 RESID 15 (S): CB 62.684 62.684 62.870 -0.187 RESID 15 (S): H 7.733 7.733 7.226 0.507 RESID 16 (I): N 120.420 120.420 122.010 -1.590 RESID 16 (I): HA 3.508 3.508 3.632 -0.124 RESID 16 (I): C 176.694 176.694 177.945 -1.251 RESID 16 (I): CA 64.887 64.887 65.122 -0.235 RESID 16 (I): CB 37.036 37.036 37.699 -0.663 RESID 16 (I): H 7.747 7.747 7.867 -0.120 RESID 17 (L): N 119.529 119.529 120.169 -0.640 RESID 17 (L): HA 4.007 4.007 4.026 -0.019 RESID 17 (L): C 178.060 178.060 178.448 -0.388 RESID 17 (L): CA 58.262 58.262 57.835 0.427 RESID 17 (L): CB 41.525 41.525 42.188 -0.662 RESID 17 (L): H 7.677 7.677 7.773 -0.096 RESID 18 (L): N 117.308 117.308 120.043 -2.735 RESID 18 (L): HA 3.929 3.929 3.286 0.643 RESID 18 (L): C 178.016 178.016 178.876 -0.860 RESID 18 (L): CA 58.168 58.168 57.911 0.257 RESID 18 (L): CB 41.416 41.416 41.470 -0.054 RESID 18 (L): H 8.087 8.087 8.079 0.008 RESID 19 (I): N 118.636 118.636 119.371 -0.735 RESID 19 (I): HA 3.626 3.626 3.637 -0.011 RESID 19 (I): C 177.131 177.131 177.402 -0.271 RESID 19 (I): CA 65.504 65.504 65.948 -0.444 RESID 19 (I): CB 37.242 37.242 37.944 -0.702 RESID 19 (I): H 8.108 8.108 8.651 -0.543 RESID 20 (F): N 119.349 119.349 119.441 -0.092 RESID 20 (F): HA 4.204 4.204 4.180 0.024 RESID 20 (F): C 176.771 176.771 177.685 -0.914 RESID 20 (F): CA 61.540 61.540 60.866 0.674 RESID 20 (F): CB 38.503 38.503 39.015 -0.512 RESID 20 (F): H 8.448 8.448 7.471 0.977 RESID 21 (I): N 118.342 118.342 120.521 -2.179 RESID 21 (I): HA 3.428 3.428 3.408 0.020 RESID 21 (I): C 176.989 176.989 177.639 -0.650 RESID 21 (I): CA 65.547 65.547 65.715 -0.168 RESID 21 (I): CB 37.354 37.354 37.714 -0.360 RESID 21 (I): H 8.485 8.485 8.347 0.138 RESID 22 (F): N 119.166 119.166 118.964 0.202 RESID 22 (F): HA 4.207 4.207 4.230 -0.023 RESID 22 (F): C 176.880 176.880 177.983 -1.103 RESID 22 (F): CA 61.174 61.174 60.912 0.262 RESID 22 (F): CB 38.432 38.432 37.847 0.585 RESID 22 (F): H 8.576 8.576 7.953 0.623 RESID 23 (I): N 118.582 118.582 119.232 -0.650 RESID 23 (I): HA 3.552 3.552 3.669 -0.117 RESID 23 (I): C 177.284 177.284 177.832 -0.548 RESID 23 (I): CA 65.453 65.453 66.171 -0.718 RESID 23 (I): CB 37.112 37.112 37.745 -0.633 RESID 23 (I): H 8.508 8.508 8.509 -0.001 RESID 24 (V): N 119.194 119.194 118.207 0.987 RESID 24 (V): HA 3.446 3.446 3.433 0.013 RESID 24 (V): C 178.060 178.060 177.870 0.190 RESID 24 (V): CA 67.298 67.298 66.284 1.014 RESID 24 (V): CB 30.785 30.785 30.968 -0.183 RESID 24 (V): H 8.212 8.212 7.226 0.986 RESID 25 (L): N 119.253 119.253 120.843 -1.590 RESID 25 (L): HA 3.956 3.956 3.966 -0.010 RESID 25 (L): C 178.574 178.574 179.803 -1.229 RESID 25 (L): CA 58.254 58.254 57.851 0.403 RESID 25 (L): CB 41.536 41.536 41.744 -0.208 RESID 25 (L): H 8.442 8.442 7.859 0.583 RESID 26 (L): N 121.151 121.151 119.732 1.419 RESID 26 (L): HA 3.915 3.915 4.017 -0.102 RESID 26 (L): C 178.770 178.770 179.463 -0.693 RESID 26 (L): CA 58.658 58.658 58.302 0.356 RESID 26 (L): CB 41.590 41.590 40.823 0.767 RESID 26 (L): H 8.639 8.639 8.193 0.446 RESID 27 (I): N 118.583 118.583 118.596 -0.013 RESID 27 (I): HA 3.551 3.551 3.585 -0.034 RESID 27 (I): C 178.333 178.333 177.718 0.615 RESID 27 (I): CA 65.199 65.199 65.646 -0.447 RESID 27 (I): CB 37.564 37.564 37.507 0.057 RESID 27 (I): H 8.475 8.475 7.374 1.101 RESID 28 (H): N 117.341 117.341 118.690 -1.349 RESID 28 (H): HA 4.353 4.353 4.191 0.162 RESID 28 (H): C 176.498 176.498 177.826 -1.328 RESID 28 (H): CA 59.110 59.110 59.561 -0.451 RESID 28 (H): CB 28.024 28.024 29.924 -1.900 RESID 28 (H): H 8.415 8.415 7.779 0.636 RESID 29 (F): N 115.694 115.694 116.580 -0.886 RESID 29 (F): HA 4.337 4.337 4.379 -0.042 RESID 29 (F): C 176.924 176.924 176.701 0.223 RESID 29 (F): CA 60.735 60.735 58.793 1.942 RESID 29 (F): CB 39.449 39.449 39.278 0.171 RESID 29 (F): H 8.727 8.727 7.822 0.905 RESID 30 (E): N 115.099 115.099 119.404 -4.305 RESID 30 (E): HA 4.336 4.336 4.266 0.070 RESID 30 (E): C 176.563 176.563 177.787 -1.224 RESID 30 (E): CA 55.482 55.482 57.238 -1.756 RESID 30 (E): CB 28.002 28.002 29.918 -1.916 RESID 30 (E): H 8.319 8.319 8.338 -0.019 RESID 31 (G): N 107.479 107.479 107.950 -0.471 RESID 31 (G): C 173.766 173.766 173.806 -0.040 RESID 31 (G): CA 45.982 45.982 44.569 1.413 RESID 31 (G): H 7.850 7.850 7.797 0.053 RESID 32 (W): N 118.981 118.981 120.198 -1.217 RESID 32 (W): HA 4.645 4.645 4.813 -0.168 RESID 32 (W): C 175.350 175.350 175.474 -0.124 RESID 32 (W): CA 56.455 56.455 57.046 -0.591 RESID 32 (W): CB 29.033 29.033 31.185 -2.152 RESID 32 (W): H 7.530 7.530 7.783 -0.253 RESID 33 (R): N 121.186 121.186 117.607 3.579 RESID 33 (R): HA 4.273 4.273 4.577 -0.304 RESID 33 (R): C 174.990 174.990 175.216 -0.226 RESID 33 (R): CA 55.581 55.581 55.338 0.243 RESID 33 (R): CB 30.661 30.661 28.878 1.783 RESID 33 (R): H 7.926 7.926 8.102 -0.176 N HA C CA CB H RESID 3 (S): -1.109 -0.251 0.133 0.737 0.489 -0.113 RESID 4 (A): -1.582 0.104 ----- -1.252 0.239 -0.272 RESID 5 (P): ----- -0.150 -1.263 0.348 -0.805 ----- RESID 6 (F): -2.369 -0.103 -1.288 0.312 -0.571 -0.354 RESID 7 (E): -2.212 -0.155 -1.566 0.260 -1.520 0.376 RESID 8 (L): -0.723 0.003 -0.796 0.317 0.531 0.557 RESID 9 (F): -1.389 0.007 -0.440 -0.044 0.047 0.294 RESID 10 (F): 0.106 -0.134 ----- 0.707 -0.618 0.265 RESID 11 (M): 3.290 -0.096 1.057 1.258 0.612 1.156 RESID 12 (I): 3.098 -0.067 -0.748 0.199 -0.497 0.414 RESID 13 (N): -0.625 -0.054 -0.901 0.327 0.842 0.492 RESID 14 (T): -1.832 -0.073 -1.278 1.744 -0.196 0.499 RESID 15 (S): -0.278 -0.196 -1.257 1.230 -0.187 0.507 RESID 16 (I): -1.590 -0.124 -1.251 -0.235 -0.663 -0.120 RESID 17 (L): -0.640 -0.019 -0.388 0.427 -0.662 -0.096 RESID 18 (L): -2.735 0.643 -0.860 0.257 -0.054 0.008 RESID 19 (I): -0.735 -0.011 -0.271 -0.444 -0.702 -0.543 RESID 20 (F): -0.092 0.024 -0.914 0.674 -0.512 0.977 RESID 21 (I): -2.179 0.020 -0.650 -0.168 -0.360 0.138 RESID 22 (F): 0.202 -0.023 -1.103 0.262 0.585 0.623 RESID 23 (I): -0.650 -0.117 -0.548 -0.718 -0.633 -0.001 RESID 24 (V): 0.987 0.013 0.190 1.014 -0.183 0.986 RESID 25 (L): -1.590 -0.010 -1.229 0.403 -0.208 0.583 RESID 26 (L): 1.419 -0.102 -0.693 0.356 0.767 0.446 RESID 27 (I): -0.013 -0.034 0.615 -0.447 0.057 1.101 RESID 28 (H): -1.349 0.162 -1.328 -0.451 -1.900 0.636 RESID 29 (F): -0.886 -0.042 0.223 1.942 0.171 0.905 RESID 30 (E): -4.305 0.070 -1.224 -1.756 -1.916 -0.019 RESID 31 (G): -0.471 ----- -0.040 1.413 ----- 0.053 RESID 32 (W): -1.217 -0.168 -0.124 -0.591 -2.152 -0.253 RESID 33 (R): 3.579 -0.304 -0.226 0.243 1.783 -0.176 DATA CS_STAT_INFO N RMS: 1.834 ppm Count: 31 Average Difference: 0.656 +/- 1.741 ppm DATA CS_STAT_INFO HA RMS: 0.162 ppm Count: 33 Average Difference: 0.042 +/- 0.159 ppm DATA CS_STAT_INFO C RMS: 0.902 ppm Count: 30 Average Difference: 0.640 +/- 0.647 ppm DATA CS_STAT_INFO CA RMS: 0.852 ppm Count: 32 Average Difference: -0.223 +/- 0.835 ppm DATA CS_STAT_INFO CB RMS: 0.927 ppm Count: 31 Average Difference: 0.318 +/- 0.885 ppm DATA CS_STAT_INFO HN RMS: 0.534 ppm Count: 31 Average Difference: -0.286 +/- 0.459 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (D): N 118.854 118.854 122.723 -3.869 RESID 2 (D): HA 4.701 4.701 4.985 -0.284 RESID 2 (D): C 175.219 175.219 175.830 -0.611 RESID 2 (D): CA 53.518 53.518 54.656 -1.138 RESID 2 (D): CB 39.533 39.533 43.100 -3.567 RESID 2 (D): H 8.445 8.445 8.561 -0.116 RESID 3 (S): N 114.607 114.607 117.910 -3.303 RESID 3 (S): HA 4.513 4.513 4.814 -0.301 RESID 3 (S): C 174.542 174.542 175.407 -0.865 RESID 3 (S): CA 58.447 58.447 57.989 0.458 RESID 3 (S): CB 63.931 63.931 64.076 -0.145 RESID 3 (S): H 7.993 7.993 8.479 -0.486 RESID 4 (A): N 125.695 125.695 126.428 -0.733 RESID 4 (A): HA 4.475 4.475 4.362 0.113 RESID 4 (A): CA 54.340 54.340 54.940 -0.599 RESID 4 (A): CB 16.965 16.965 16.671 0.294 RESID 4 (A): H 8.476 8.476 8.279 0.197 RESID 5 (P): HA 4.273 4.273 4.350 -0.077 RESID 5 (P): C 177.273 177.273 178.400 -1.127 RESID 5 (P): CA 65.399 65.399 65.463 -0.064 RESID 5 (P): CB 30.875 30.875 31.423 -0.548 RESID 6 (F): N 116.345 116.345 118.587 -2.242 RESID 6 (F): HA 4.255 4.255 4.523 -0.268 RESID 6 (F): C 177.011 177.011 176.951 0.060 RESID 6 (F): CA 61.203 61.203 59.705 1.498 RESID 6 (F): CB 38.703 38.703 38.983 -0.280 RESID 6 (F): H 7.769 7.769 8.659 -0.890 RESID 7 (E): N 118.531 118.531 119.740 -1.209 RESID 7 (E): HA 3.972 3.972 3.870 0.102 RESID 7 (E): C 177.743 177.743 178.824 -1.081 RESID 7 (E): CA 59.818 59.818 59.355 0.463 RESID 7 (E): CB 28.080 28.080 29.614 -1.534 RESID 7 (E): H 8.334 8.334 7.577 0.757 RESID 8 (L): N 119.001 119.001 120.131 -1.130 RESID 8 (L): HA 4.112 4.112 3.980 0.132 RESID 8 (L): C 177.995 177.995 178.985 -0.990 RESID 8 (L): CA 58.093 58.093 57.870 0.223 RESID 8 (L): CB 41.424 41.424 40.891 0.533 RESID 8 (L): H 8.254 8.254 7.490 0.764 RESID 9 (F): N 118.536 118.536 118.449 0.087 RESID 9 (F): HA 4.071 4.071 4.044 0.027 RESID 9 (F): C 177.219 177.219 177.963 -0.744 RESID 9 (F): CA 61.496 61.496 62.764 -1.268 RESID 9 (F): CB 38.768 38.768 38.436 0.332 RESID 9 (F): H 8.148 8.148 7.729 0.419 RESID 10 (F): N 119.124 119.124 119.643 -0.519 RESID 10 (F): HA 4.067 4.067 4.023 0.044 RESID 10 (F): CA 61.545 61.545 61.540 0.005 RESID 10 (F): CB 38.850 38.850 38.877 -0.027 RESID 10 (F): H 8.572 8.572 7.803 0.769 RESID 11 (M): N 120.911 120.911 119.037 1.874 RESID 11 (M): HA 4.019 4.019 4.060 -0.041 RESID 11 (M): C 178.246 178.246 178.338 -0.092 RESID 11 (M): CA 59.255 59.255 58.737 0.518 RESID 11 (M): CB 32.680 32.680 32.017 0.663 RESID 11 (M): H 8.555 8.555 7.921 0.634 RESID 12 (I): N 120.842 120.842 118.862 1.980 RESID 12 (I): HA 3.560 3.560 3.632 -0.072 RESID 12 (I): C 176.760 176.760 177.372 -0.612 RESID 12 (I): CA 65.194 65.194 65.005 0.189 RESID 12 (I): CB 37.587 37.587 37.986 -0.399 RESID 12 (I): H 8.536 8.536 8.311 0.225 RESID 13 (N): N 117.647 117.647 118.586 -0.939 RESID 13 (N): HA 4.144 4.144 4.312 -0.168 RESID 13 (N): C 176.858 176.858 177.774 -0.916 RESID 13 (N): CA 57.064 57.064 56.836 0.228 RESID 13 (N): CB 38.939 38.939 38.367 0.572 RESID 13 (N): H 8.097 8.097 8.642 -0.545 RESID 14 (T): N 114.513 114.513 116.154 -1.641 RESID 14 (T): HA 3.651 3.651 3.693 -0.042 RESID 14 (T): C 175.252 175.252 176.461 -1.209 RESID 14 (T): CA 67.551 67.551 66.360 1.191 RESID 14 (T): CB 67.810 67.810 67.802 0.008 RESID 14 (T): H 8.018 8.018 7.955 0.063 RESID 15 (S): N 117.295 117.295 117.587 -0.292 RESID 15 (S): HA 3.986 3.986 4.170 -0.184 RESID 15 (S): C 174.782 174.782 176.284 -1.502 RESID 15 (S): CA 63.103 63.103 61.751 1.352 RESID 15 (S): CB 62.684 62.684 62.777 -0.093 RESID 15 (S): H 7.733 7.733 7.525 0.208 RESID 16 (I): N 120.420 120.420 122.023 -1.603 RESID 16 (I): HA 3.508 3.508 3.682 -0.174 RESID 16 (I): C 176.694 176.694 177.861 -1.167 RESID 16 (I): CA 64.887 64.887 65.164 -0.277 RESID 16 (I): CB 37.036 37.036 37.716 -0.680 RESID 16 (I): H 7.747 7.747 7.681 0.066 RESID 17 (L): N 119.529 119.529 120.152 -0.623 RESID 17 (L): HA 4.007 4.007 4.031 -0.024 RESID 17 (L): C 178.060 178.060 178.409 -0.349 RESID 17 (L): CA 58.262 58.262 57.955 0.308 RESID 17 (L): CB 41.525 41.525 42.117 -0.592 RESID 17 (L): H 7.677 7.677 7.943 -0.266 RESID 18 (L): N 117.308 117.308 119.937 -2.629 RESID 18 (L): HA 3.929 3.929 3.261 0.668 RESID 18 (L): C 178.016 178.016 178.885 -0.869 RESID 18 (L): CA 58.168 58.168 57.869 0.299 RESID 18 (L): CB 41.416 41.416 41.446 -0.030 RESID 18 (L): H 8.087 8.087 8.093 -0.006 RESID 19 (I): N 118.636 118.636 119.415 -0.779 RESID 19 (I): HA 3.626 3.626 3.628 -0.002 RESID 19 (I): C 177.131 177.131 177.384 -0.253 RESID 19 (I): CA 65.504 65.504 65.937 -0.433 RESID 19 (I): CB 37.242 37.242 37.966 -0.724 RESID 19 (I): H 8.108 8.108 8.712 -0.604 RESID 20 (F): N 119.349 119.349 119.494 -0.145 RESID 20 (F): HA 4.204 4.204 4.180 0.024 RESID 20 (F): C 176.771 176.771 177.703 -0.932 RESID 20 (F): CA 61.540 61.540 60.916 0.624 RESID 20 (F): CB 38.503 38.503 39.010 -0.507 RESID 20 (F): H 8.448 8.448 7.493 0.955 RESID 21 (I): N 118.342 118.342 120.476 -2.134 RESID 21 (I): HA 3.428 3.428 3.412 0.016 RESID 21 (I): C 176.989 176.989 177.670 -0.681 RESID 21 (I): CA 65.547 65.547 65.690 -0.143 RESID 21 (I): CB 37.354 37.354 37.725 -0.371 RESID 21 (I): H 8.485 8.485 8.356 0.129 RESID 22 (F): N 119.166 119.166 118.930 0.236 RESID 22 (F): HA 4.207 4.207 4.226 -0.019 RESID 22 (F): C 176.880 176.880 178.006 -1.126 RESID 22 (F): CA 61.174 61.174 60.691 0.483 RESID 22 (F): CB 38.432 38.432 37.841 0.591 RESID 22 (F): H 8.576 8.576 7.886 0.690 RESID 23 (I): N 118.582 118.582 119.228 -0.646 RESID 23 (I): HA 3.552 3.552 3.663 -0.111 RESID 23 (I): C 177.284 177.284 177.904 -0.620 RESID 23 (I): CA 65.453 65.453 66.190 -0.737 RESID 23 (I): CB 37.112 37.112 37.769 -0.657 RESID 23 (I): H 8.508 8.508 8.523 -0.015 RESID 24 (V): N 119.194 119.194 118.324 0.870 RESID 24 (V): HA 3.446 3.446 3.418 0.028 RESID 24 (V): C 178.060 178.060 177.502 0.558 RESID 24 (V): CA 67.298 67.298 66.143 1.155 RESID 24 (V): CB 30.785 30.785 31.313 -0.528 RESID 24 (V): H 8.212 8.212 7.221 0.991 RESID 25 (L): N 119.253 119.253 120.535 -1.282 RESID 25 (L): HA 3.956 3.956 3.894 0.062 RESID 25 (L): C 178.574 178.574 179.247 -0.673 RESID 25 (L): CA 58.254 58.254 57.780 0.474 RESID 25 (L): CB 41.536 41.536 41.613 -0.077 RESID 25 (L): H 8.442 8.442 7.740 0.702 RESID 26 (L): N 121.151 121.151 119.427 1.724 RESID 26 (L): HA 3.915 3.915 4.116 -0.201 RESID 26 (L): C 178.770 178.770 179.591 -0.821 RESID 26 (L): CA 58.658 58.658 58.476 0.182 RESID 26 (L): CB 41.590 41.590 40.717 0.873 RESID 26 (L): H 8.639 8.639 8.162 0.477 RESID 27 (I): N 118.583 118.583 119.250 -0.667 RESID 27 (I): HA 3.551 3.551 3.857 -0.306 RESID 27 (I): C 178.333 178.333 178.198 0.135 RESID 27 (I): CA 65.199 65.199 64.787 0.412 RESID 27 (I): CB 37.564 37.564 37.755 -0.191 RESID 27 (I): H 8.475 8.475 7.344 1.131 RESID 28 (H): N 117.341 117.341 119.424 -2.083 RESID 28 (H): HA 4.353 4.353 4.452 -0.099 RESID 28 (H): C 176.498 176.498 177.722 -1.224 RESID 28 (H): CA 59.110 59.110 59.534 -0.424 RESID 28 (H): CB 28.024 28.024 29.737 -1.713 RESID 28 (H): H 8.415 8.415 7.869 0.546 RESID 29 (F): N 115.694 115.694 116.823 -1.129 RESID 29 (F): HA 4.337 4.337 4.599 -0.262 RESID 29 (F): C 176.924 176.924 177.176 -0.252 RESID 29 (F): CA 60.735 60.735 59.658 1.077 RESID 29 (F): CB 39.449 39.449 39.488 -0.039 RESID 29 (F): H 8.727 8.727 7.989 0.738 RESID 30 (E): N 115.099 115.099 118.613 -3.514 RESID 30 (E): HA 4.336 4.336 4.359 -0.023 RESID 30 (E): C 176.563 176.563 177.262 -0.699 RESID 30 (E): CA 55.482 55.482 57.391 -1.909 RESID 30 (E): CB 28.002 28.002 30.189 -2.187 RESID 30 (E): H 8.319 8.319 8.189 0.130 RESID 31 (G): N 107.479 107.479 107.813 -0.334 RESID 31 (G): C 173.766 173.766 173.649 0.117 RESID 31 (G): CA 45.982 45.982 44.653 1.329 RESID 31 (G): H 7.850 7.850 7.858 -0.008 RESID 32 (W): N 118.981 118.981 121.609 -2.628 RESID 32 (W): HA 4.645 4.645 4.659 -0.014 RESID 32 (W): C 175.350 175.350 174.358 0.992 RESID 32 (W): CA 56.455 56.455 57.293 -0.838 RESID 32 (W): CB 29.033 29.033 31.370 -2.337 RESID 32 (W): H 7.530 7.530 7.583 -0.053 RESID 33 (R): N 121.186 121.186 124.959 -3.773 RESID 33 (R): HA 4.273 4.273 4.291 -0.018 RESID 33 (R): C 174.990 174.990 174.844 0.146 RESID 33 (R): CA 55.581 55.581 55.360 0.221 RESID 33 (R): CB 30.661 30.661 30.784 -0.123 RESID 33 (R): H 7.926 7.926 8.150 -0.224 N HA C CA CB H RESID 3 (S): -3.303 -0.301 -0.865 0.458 -0.145 -0.486 RESID 4 (A): -0.733 0.113 ----- -0.599 0.294 0.197 RESID 5 (P): ----- -0.077 -1.127 -0.064 -0.548 ----- RESID 6 (F): -2.242 -0.268 0.060 1.498 -0.280 -0.890 RESID 7 (E): -1.209 0.102 -1.081 0.463 -1.534 0.757 RESID 8 (L): -1.130 0.132 -0.990 0.223 0.533 0.764 RESID 9 (F): 0.087 0.027 -0.744 -1.268 0.332 0.419 RESID 10 (F): -0.519 0.044 ----- 0.005 -0.027 0.769 RESID 11 (M): 1.874 -0.041 -0.092 0.518 0.663 0.634 RESID 12 (I): 1.980 -0.072 -0.612 0.189 -0.399 0.225 RESID 13 (N): -0.939 -0.168 -0.916 0.228 0.572 -0.545 RESID 14 (T): -1.641 -0.042 -1.209 1.191 0.008 0.063 RESID 15 (S): -0.292 -0.184 -1.502 1.352 -0.093 0.208 RESID 16 (I): -1.603 -0.174 -1.167 -0.277 -0.680 0.066 RESID 17 (L): -0.623 -0.024 -0.349 0.308 -0.592 -0.266 RESID 18 (L): -2.629 0.668 -0.869 0.299 -0.030 -0.006 RESID 19 (I): -0.779 -0.002 -0.253 -0.433 -0.724 -0.604 RESID 20 (F): -0.145 0.024 -0.932 0.624 -0.507 0.955 RESID 21 (I): -2.134 0.016 -0.681 -0.143 -0.371 0.129 RESID 22 (F): 0.236 -0.019 -1.126 0.483 0.591 0.690 RESID 23 (I): -0.646 -0.111 -0.620 -0.737 -0.657 -0.015 RESID 24 (V): 0.870 0.028 0.558 1.155 -0.528 0.991 RESID 25 (L): -1.282 0.062 -0.673 0.474 -0.077 0.702 RESID 26 (L): 1.724 -0.201 -0.821 0.182 0.873 0.477 RESID 27 (I): -0.667 -0.306 0.135 0.412 -0.191 1.131 RESID 28 (H): -2.083 -0.099 -1.224 -0.424 -1.713 0.546 RESID 29 (F): -1.129 -0.262 -0.252 1.077 -0.039 0.738 RESID 30 (E): -3.514 -0.023 -0.699 -1.909 -2.187 0.130 RESID 31 (G): -0.334 ----- 0.117 1.329 ----- -0.008 RESID 32 (W): -2.628 -0.014 0.992 -0.838 -2.337 -0.053 RESID 33 (R): -3.773 -0.018 0.146 0.221 -0.123 -0.224 DATA CS_STAT_INFO N RMS: 1.850 ppm Count: 31 Average Difference: 1.067 +/- 1.536 ppm DATA CS_STAT_INFO HA RMS: 0.183 ppm Count: 33 Average Difference: 0.040 +/- 0.182 ppm DATA CS_STAT_INFO C RMS: 0.813 ppm Count: 30 Average Difference: 0.580 +/- 0.580 ppm DATA CS_STAT_INFO CA RMS: 0.800 ppm Count: 32 Average Difference: -0.152 +/- 0.798 ppm DATA CS_STAT_INFO CB RMS: 1.042 ppm Count: 31 Average Difference: 0.435 +/- 0.963 ppm DATA CS_STAT_INFO HN RMS: 0.555 ppm Count: 31 Average Difference: -0.238 +/- 0.509 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (D): N 118.854 118.854 123.099 -4.245 RESID 2 (D): HA 4.701 4.701 4.988 -0.287 RESID 2 (D): C 175.219 175.219 175.729 -0.510 RESID 2 (D): CA 53.518 53.518 54.448 -0.930 RESID 2 (D): CB 39.533 39.533 42.506 -2.973 RESID 2 (D): H 8.445 8.445 8.514 -0.069 RESID 3 (S): N 114.607 114.607 119.136 -4.529 RESID 3 (S): HA 4.513 4.513 4.930 -0.417 RESID 3 (S): C 174.542 174.542 174.957 -0.415 RESID 3 (S): CA 58.447 58.447 57.933 0.514 RESID 3 (S): CB 63.931 63.931 64.327 -0.396 RESID 3 (S): H 7.993 7.993 8.668 -0.675 RESID 4 (A): N 125.695 125.695 126.353 -0.658 RESID 4 (A): HA 4.475 4.475 4.421 0.054 RESID 4 (A): CA 54.340 54.340 55.110 -0.770 RESID 4 (A): CB 16.965 16.965 17.018 -0.053 RESID 4 (A): H 8.476 8.476 8.335 0.141 RESID 5 (P): HA 4.273 4.273 4.275 -0.002 RESID 5 (P): C 177.273 177.273 178.319 -1.046 RESID 5 (P): CA 65.399 65.399 65.057 0.342 RESID 5 (P): CB 30.875 30.875 31.410 -0.535 RESID 6 (F): N 116.345 116.345 117.825 -1.480 RESID 6 (F): HA 4.255 4.255 4.666 -0.411 RESID 6 (F): C 177.011 177.011 177.666 -0.655 RESID 6 (F): CA 61.203 61.203 61.133 0.070 RESID 6 (F): CB 38.703 38.703 38.887 -0.184 RESID 6 (F): H 7.769 7.769 8.140 -0.371 RESID 7 (E): N 118.531 118.531 120.513 -1.982 RESID 7 (E): HA 3.972 3.972 4.151 -0.179 RESID 7 (E): C 177.743 177.743 179.160 -1.417 RESID 7 (E): CA 59.818 59.818 59.379 0.439 RESID 7 (E): CB 28.080 28.080 29.463 -1.383 RESID 7 (E): H 8.334 8.334 7.927 0.407 RESID 8 (L): N 119.001 119.001 120.364 -1.363 RESID 8 (L): HA 4.112 4.112 4.097 0.015 RESID 8 (L): C 177.995 177.995 178.876 -0.881 RESID 8 (L): CA 58.093 58.093 57.948 0.145 RESID 8 (L): CB 41.424 41.424 41.843 -0.419 RESID 8 (L): H 8.254 8.254 7.565 0.689 RESID 9 (F): N 118.536 118.536 117.724 0.812 RESID 9 (F): HA 4.071 4.071 4.128 -0.057 RESID 9 (F): C 177.219 177.219 177.920 -0.701 RESID 9 (F): CA 61.496 61.496 62.393 -0.897 RESID 9 (F): CB 38.768 38.768 38.634 0.134 RESID 9 (F): H 8.148 8.148 7.660 0.488 RESID 10 (F): N 119.124 119.124 118.537 0.587 RESID 10 (F): HA 4.067 4.067 4.365 -0.298 RESID 10 (F): CA 61.545 61.545 61.163 0.382 RESID 10 (F): CB 38.850 38.850 39.297 -0.447 RESID 10 (F): H 8.572 8.572 7.627 0.945 RESID 11 (M): N 120.911 120.911 119.483 1.428 RESID 11 (M): HA 4.019 4.019 4.090 -0.071 RESID 11 (M): C 178.246 178.246 178.173 0.073 RESID 11 (M): CA 59.255 59.255 59.339 -0.084 RESID 11 (M): CB 32.680 32.680 32.658 0.022 RESID 11 (M): H 8.555 8.555 7.415 1.140 RESID 12 (I): N 120.842 120.842 119.441 1.401 RESID 12 (I): HA 3.560 3.560 3.583 -0.023 RESID 12 (I): C 176.760 176.760 177.278 -0.518 RESID 12 (I): CA 65.194 65.194 65.549 -0.355 RESID 12 (I): CB 37.587 37.587 37.676 -0.089 RESID 12 (I): H 8.536 8.536 8.506 0.030 RESID 13 (N): N 117.647 117.647 117.768 -0.121 RESID 13 (N): HA 4.144 4.144 4.317 -0.173 RESID 13 (N): C 176.858 176.858 177.652 -0.794 RESID 13 (N): CA 57.064 57.064 56.476 0.588 RESID 13 (N): CB 38.939 38.939 38.414 0.525 RESID 13 (N): H 8.097 8.097 7.790 0.307 RESID 14 (T): N 114.513 114.513 114.037 0.476 RESID 14 (T): HA 3.651 3.651 3.903 -0.252 RESID 14 (T): C 175.252 175.252 176.611 -1.359 RESID 14 (T): CA 67.551 67.551 65.360 2.191 RESID 14 (T): CB 67.810 67.810 68.106 -0.296 RESID 14 (T): H 8.018 8.018 7.505 0.513 RESID 15 (S): N 117.295 117.295 117.798 -0.503 RESID 15 (S): HA 3.986 3.986 4.253 -0.267 RESID 15 (S): C 174.782 174.782 176.453 -1.671 RESID 15 (S): CA 63.103 63.103 61.563 1.540 RESID 15 (S): CB 62.684 62.684 62.706 -0.022 RESID 15 (S): H 7.733 7.733 7.235 0.498 RESID 16 (I): N 120.420 120.420 121.482 -1.062 RESID 16 (I): HA 3.508 3.508 3.683 -0.175 RESID 16 (I): C 176.694 176.694 178.040 -1.346 RESID 16 (I): CA 64.887 64.887 64.972 -0.086 RESID 16 (I): CB 37.036 37.036 37.684 -0.648 RESID 16 (I): H 7.747 7.747 7.754 -0.007 RESID 17 (L): N 119.529 119.529 120.454 -0.925 RESID 17 (L): HA 4.007 4.007 4.049 -0.042 RESID 17 (L): C 178.060 178.060 178.434 -0.374 RESID 17 (L): CA 58.262 58.262 57.870 0.392 RESID 17 (L): CB 41.525 41.525 42.168 -0.643 RESID 17 (L): H 7.677 7.677 7.381 0.296 RESID 18 (L): N 117.308 117.308 119.894 -2.586 RESID 18 (L): HA 3.929 3.929 3.255 0.674 RESID 18 (L): C 178.016 178.016 178.876 -0.860 RESID 18 (L): CA 58.168 58.168 57.869 0.299 RESID 18 (L): CB 41.416 41.416 41.414 0.002 RESID 18 (L): H 8.087 8.087 8.145 -0.058 RESID 19 (I): N 118.636 118.636 119.530 -0.894 RESID 19 (I): HA 3.626 3.626 3.643 -0.017 RESID 19 (I): C 177.131 177.131 177.540 -0.409 RESID 19 (I): CA 65.504 65.504 65.731 -0.227 RESID 19 (I): CB 37.242 37.242 37.900 -0.658 RESID 19 (I): H 8.108 8.108 8.282 -0.174 RESID 20 (F): N 119.349 119.349 119.537 -0.188 RESID 20 (F): HA 4.204 4.204 4.185 0.019 RESID 20 (F): C 176.771 176.771 177.683 -0.912 RESID 20 (F): CA 61.540 61.540 60.899 0.641 RESID 20 (F): CB 38.503 38.503 39.048 -0.545 RESID 20 (F): H 8.448 8.448 7.479 0.969 RESID 21 (I): N 118.342 118.342 120.504 -2.162 RESID 21 (I): HA 3.428 3.428 3.419 0.009 RESID 21 (I): C 176.989 176.989 177.638 -0.649 RESID 21 (I): CA 65.547 65.547 65.733 -0.186 RESID 21 (I): CB 37.354 37.354 37.736 -0.382 RESID 21 (I): H 8.485 8.485 8.404 0.081 RESID 22 (F): N 119.166 119.166 118.966 0.200 RESID 22 (F): HA 4.207 4.207 4.239 -0.032 RESID 22 (F): C 176.880 176.880 178.000 -1.120 RESID 22 (F): CA 61.174 61.174 60.531 0.643 RESID 22 (F): CB 38.432 38.432 37.824 0.608 RESID 22 (F): H 8.576 8.576 7.861 0.715 RESID 23 (I): N 118.582 118.582 119.169 -0.587 RESID 23 (I): HA 3.552 3.552 3.665 -0.113 RESID 23 (I): C 177.284 177.284 177.719 -0.435 RESID 23 (I): CA 65.453 65.453 66.098 -0.645 RESID 23 (I): CB 37.112 37.112 37.623 -0.511 RESID 23 (I): H 8.508 8.508 8.534 -0.026 RESID 24 (V): N 119.194 119.194 118.426 0.768 RESID 24 (V): HA 3.446 3.446 3.454 -0.008 RESID 24 (V): C 178.060 178.060 177.512 0.548 RESID 24 (V): CA 67.298 67.298 66.077 1.221 RESID 24 (V): CB 30.785 30.785 31.129 -0.344 RESID 24 (V): H 8.212 8.212 7.235 0.977 RESID 25 (L): N 119.253 119.253 120.478 -1.225 RESID 25 (L): HA 3.956 3.956 3.850 0.106 RESID 25 (L): C 178.574 178.574 179.493 -0.919 RESID 25 (L): CA 58.254 58.254 57.751 0.503 RESID 25 (L): CB 41.536 41.536 41.572 -0.036 RESID 25 (L): H 8.442 8.442 7.745 0.697 RESID 26 (L): N 121.151 121.151 119.799 1.352 RESID 26 (L): HA 3.915 3.915 4.033 -0.118 RESID 26 (L): C 178.770 178.770 179.405 -0.635 RESID 26 (L): CA 58.658 58.658 58.254 0.404 RESID 26 (L): CB 41.590 41.590 40.805 0.785 RESID 26 (L): H 8.639 8.639 8.106 0.533 RESID 27 (I): N 118.583 118.583 118.720 -0.137 RESID 27 (I): HA 3.551 3.551 3.408 0.143 RESID 27 (I): C 178.333 178.333 177.729 0.604 RESID 27 (I): CA 65.199 65.199 65.608 -0.409 RESID 27 (I): CB 37.564 37.564 37.474 0.090 RESID 27 (I): H 8.475 8.475 7.387 1.088 RESID 28 (H): N 117.341 117.341 117.976 -0.635 RESID 28 (H): HA 4.353 4.353 4.292 0.061 RESID 28 (H): C 176.498 176.498 177.706 -1.208 RESID 28 (H): CA 59.110 59.110 60.079 -0.969 RESID 28 (H): CB 28.024 28.024 29.881 -1.857 RESID 28 (H): H 8.415 8.415 7.775 0.640 RESID 29 (F): N 115.694 115.694 117.124 -1.430 RESID 29 (F): HA 4.337 4.337 4.524 -0.187 RESID 29 (F): C 176.924 176.924 177.212 -0.288 RESID 29 (F): CA 60.735 60.735 58.775 1.960 RESID 29 (F): CB 39.449 39.449 39.372 0.077 RESID 29 (F): H 8.727 8.727 7.718 1.009 RESID 30 (E): N 115.099 115.099 119.119 -4.020 RESID 30 (E): HA 4.336 4.336 4.291 0.045 RESID 30 (E): C 176.563 176.563 177.287 -0.724 RESID 30 (E): CA 55.482 55.482 57.117 -1.635 RESID 30 (E): CB 28.002 28.002 30.175 -2.173 RESID 30 (E): H 8.319 8.319 8.356 -0.037 RESID 31 (G): N 107.479 107.479 106.821 0.658 RESID 31 (G): C 173.766 173.766 174.006 -0.240 RESID 31 (G): CA 45.982 45.982 44.691 1.291 RESID 31 (G): H 7.850 7.850 7.793 0.057 RESID 32 (W): N 118.981 118.981 120.338 -1.357 RESID 32 (W): HA 4.645 4.645 4.794 -0.149 RESID 32 (W): C 175.350 175.350 175.957 -0.607 RESID 32 (W): CA 56.455 56.455 56.644 -0.189 RESID 32 (W): CB 29.033 29.033 30.549 -1.516 RESID 32 (W): H 7.530 7.530 7.607 -0.077 RESID 33 (R): N 121.186 121.186 119.865 1.321 RESID 33 (R): HA 4.273 4.273 4.321 -0.048 RESID 33 (R): C 174.990 174.990 175.684 -0.694 RESID 33 (R): CA 55.581 55.581 55.319 0.262 RESID 33 (R): CB 30.661 30.661 29.134 1.527 RESID 33 (R): H 7.926 7.926 8.122 -0.196 N HA C CA CB H RESID 3 (S): -4.529 -0.417 -0.415 0.514 -0.396 -0.675 RESID 4 (A): -0.658 0.054 ----- -0.770 -0.053 0.141 RESID 5 (P): ----- -0.002 -1.046 0.342 -0.535 ----- RESID 6 (F): -1.480 -0.411 -0.655 0.070 -0.184 -0.371 RESID 7 (E): -1.982 -0.179 -1.417 0.439 -1.383 0.407 RESID 8 (L): -1.363 0.015 -0.881 0.145 -0.419 0.689 RESID 9 (F): 0.812 -0.057 -0.701 -0.897 0.134 0.488 RESID 10 (F): 0.587 -0.298 ----- 0.382 -0.447 0.945 RESID 11 (M): 1.428 -0.071 0.073 -0.084 0.022 1.140 RESID 12 (I): 1.401 -0.023 -0.518 -0.355 -0.089 0.030 RESID 13 (N): -0.121 -0.173 -0.794 0.588 0.525 0.307 RESID 14 (T): 0.476 -0.252 -1.359 2.191 -0.296 0.513 RESID 15 (S): -0.503 -0.267 -1.671 1.540 -0.022 0.498 RESID 16 (I): -1.062 -0.175 -1.346 -0.086 -0.648 -0.007 RESID 17 (L): -0.925 -0.042 -0.374 0.392 -0.643 0.296 RESID 18 (L): -2.586 0.674 -0.860 0.299 0.002 -0.058 RESID 19 (I): -0.894 -0.017 -0.409 -0.227 -0.658 -0.174 RESID 20 (F): -0.188 0.019 -0.912 0.641 -0.545 0.969 RESID 21 (I): -2.162 0.009 -0.649 -0.186 -0.382 0.081 RESID 22 (F): 0.200 -0.032 -1.120 0.643 0.608 0.715 RESID 23 (I): -0.587 -0.113 -0.435 -0.645 -0.511 -0.026 RESID 24 (V): 0.768 -0.008 0.548 1.221 -0.344 0.977 RESID 25 (L): -1.225 0.106 -0.919 0.503 -0.036 0.697 RESID 26 (L): 1.352 -0.118 -0.635 0.404 0.785 0.533 RESID 27 (I): -0.137 0.143 0.604 -0.409 0.090 1.088 RESID 28 (H): -0.635 0.061 -1.208 -0.969 -1.857 0.640 RESID 29 (F): -1.430 -0.187 -0.288 1.960 0.077 1.009 RESID 30 (E): -4.020 0.045 -0.724 -1.635 -2.173 -0.037 RESID 31 (G): 0.658 ----- -0.240 1.291 ----- 0.057 RESID 32 (W): -1.357 -0.149 -0.607 -0.189 -1.516 -0.077 RESID 33 (R): 1.321 -0.048 -0.694 0.262 1.527 -0.196 DATA CS_STAT_INFO N RMS: 1.737 ppm Count: 31 Average Difference: 0.745 +/- 1.596 ppm DATA CS_STAT_INFO HA RMS: 0.203 ppm Count: 33 Average Difference: 0.065 +/- 0.195 ppm DATA CS_STAT_INFO C RMS: 0.841 ppm Count: 30 Average Difference: 0.672 +/- 0.514 ppm DATA CS_STAT_INFO CA RMS: 0.858 ppm Count: 32 Average Difference: -0.201 +/- 0.847 ppm DATA CS_STAT_INFO CB RMS: 0.948 ppm Count: 31 Average Difference: 0.398 +/- 0.875 ppm DATA CS_STAT_INFO HN RMS: 0.575 ppm Count: 31 Average Difference: -0.340 +/- 0.472 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (D): N 118.854 118.854 121.545 -2.691 RESID 2 (D): HA 4.701 4.701 4.837 -0.136 RESID 2 (D): C 175.219 175.219 175.526 -0.307 RESID 2 (D): CA 53.518 53.518 54.257 -0.739 RESID 2 (D): CB 39.533 39.533 42.109 -2.576 RESID 2 (D): H 8.445 8.445 7.939 0.506 RESID 3 (S): N 114.607 114.607 118.202 -3.595 RESID 3 (S): HA 4.513 4.513 4.669 -0.156 RESID 3 (S): C 174.542 174.542 175.275 -0.733 RESID 3 (S): CA 58.447 58.447 57.696 0.751 RESID 3 (S): CB 63.931 63.931 63.722 0.209 RESID 3 (S): H 7.993 7.993 8.520 -0.527 RESID 4 (A): N 125.695 125.695 126.882 -1.187 RESID 4 (A): HA 4.475 4.475 4.344 0.131 RESID 4 (A): CA 54.340 54.340 55.185 -0.845 RESID 4 (A): CB 16.965 16.965 16.703 0.262 RESID 4 (A): H 8.476 8.476 8.300 0.176 RESID 5 (P): HA 4.273 4.273 4.390 -0.117 RESID 5 (P): C 177.273 177.273 178.410 -1.137 RESID 5 (P): CA 65.399 65.399 65.137 0.262 RESID 5 (P): CB 30.875 30.875 31.498 -0.623 RESID 6 (F): N 116.345 116.345 118.526 -2.181 RESID 6 (F): HA 4.255 4.255 4.393 -0.138 RESID 6 (F): C 177.011 177.011 177.286 -0.275 RESID 6 (F): CA 61.203 61.203 60.395 0.808 RESID 6 (F): CB 38.703 38.703 38.984 -0.281 RESID 6 (F): H 7.769 7.769 8.228 -0.459 RESID 7 (E): N 118.531 118.531 119.748 -1.217 RESID 7 (E): HA 3.972 3.972 4.103 -0.131 RESID 7 (E): C 177.743 177.743 179.254 -1.511 RESID 7 (E): CA 59.818 59.818 59.459 0.359 RESID 7 (E): CB 28.080 28.080 29.428 -1.348 RESID 7 (E): H 8.334 8.334 7.886 0.448 RESID 8 (L): N 119.001 119.001 120.108 -1.107 RESID 8 (L): HA 4.112 4.112 4.132 -0.020 RESID 8 (L): C 177.995 177.995 178.561 -0.566 RESID 8 (L): CA 58.093 58.093 57.760 0.333 RESID 8 (L): CB 41.424 41.424 41.774 -0.350 RESID 8 (L): H 8.254 8.254 7.663 0.591 RESID 9 (F): N 118.536 118.536 119.190 -0.654 RESID 9 (F): HA 4.071 4.071 4.006 0.065 RESID 9 (F): C 177.219 177.219 177.226 -0.007 RESID 9 (F): CA 61.496 61.496 61.560 -0.064 RESID 9 (F): CB 38.768 38.768 38.602 0.166 RESID 9 (F): H 8.148 8.148 7.792 0.356 RESID 10 (F): N 119.124 119.124 118.935 0.189 RESID 10 (F): HA 4.067 4.067 4.119 -0.052 RESID 10 (F): CA 61.545 61.545 61.100 0.445 RESID 10 (F): CB 38.850 38.850 39.007 -0.157 RESID 10 (F): H 8.572 8.572 7.779 0.793 RESID 11 (M): N 120.911 120.911 118.411 2.500 RESID 11 (M): HA 4.019 4.019 4.089 -0.070 RESID 11 (M): C 178.246 178.246 177.570 0.676 RESID 11 (M): CA 59.255 59.255 59.055 0.200 RESID 11 (M): CB 32.680 32.680 32.522 0.158 RESID 11 (M): H 8.555 8.555 7.368 1.187 RESID 12 (I): N 120.842 120.842 118.777 2.065 RESID 12 (I): HA 3.560 3.560 3.669 -0.109 RESID 12 (I): C 176.760 176.760 177.006 -0.246 RESID 12 (I): CA 65.194 65.194 64.648 0.546 RESID 12 (I): CB 37.587 37.587 38.050 -0.463 RESID 12 (I): H 8.536 8.536 7.983 0.553 RESID 13 (N): N 117.647 117.647 118.240 -0.593 RESID 13 (N): HA 4.144 4.144 4.090 0.054 RESID 13 (N): C 176.858 176.858 177.430 -0.572 RESID 13 (N): CA 57.064 57.064 56.631 0.433 RESID 13 (N): CB 38.939 38.939 38.151 0.788 RESID 13 (N): H 8.097 8.097 7.879 0.218 RESID 14 (T): N 114.513 114.513 113.992 0.521 RESID 14 (T): HA 3.651 3.651 3.771 -0.120 RESID 14 (T): C 175.252 175.252 176.491 -1.239 RESID 14 (T): CA 67.551 67.551 65.552 1.999 RESID 14 (T): CB 67.810 67.810 68.458 -0.648 RESID 14 (T): H 8.018 8.018 7.394 0.624 RESID 15 (S): N 117.295 117.295 117.351 -0.056 RESID 15 (S): HA 3.986 3.986 4.222 -0.236 RESID 15 (S): C 174.782 174.782 176.120 -1.338 RESID 15 (S): CA 63.103 63.103 62.020 1.083 RESID 15 (S): CB 62.684 62.684 62.888 -0.204 RESID 15 (S): H 7.733 7.733 7.272 0.461 RESID 16 (I): N 120.420 120.420 121.793 -1.373 RESID 16 (I): HA 3.508 3.508 3.633 -0.125 RESID 16 (I): C 176.694 176.694 177.959 -1.265 RESID 16 (I): CA 64.887 64.887 65.072 -0.185 RESID 16 (I): CB 37.036 37.036 37.688 -0.652 RESID 16 (I): H 7.747 7.747 7.833 -0.086 RESID 17 (L): N 119.529 119.529 120.100 -0.571 RESID 17 (L): HA 4.007 4.007 4.038 -0.031 RESID 17 (L): C 178.060 178.060 178.446 -0.386 RESID 17 (L): CA 58.262 58.262 57.784 0.478 RESID 17 (L): CB 41.525 41.525 42.215 -0.690 RESID 17 (L): H 7.677 7.677 7.580 0.097 RESID 18 (L): N 117.308 117.308 120.096 -2.788 RESID 18 (L): HA 3.929 3.929 3.280 0.649 RESID 18 (L): C 178.016 178.016 178.965 -0.949 RESID 18 (L): CA 58.168 58.168 57.873 0.295 RESID 18 (L): CB 41.416 41.416 41.468 -0.052 RESID 18 (L): H 8.087 8.087 8.074 0.013 RESID 19 (I): N 118.636 118.636 119.358 -0.722 RESID 19 (I): HA 3.626 3.626 3.640 -0.014 RESID 19 (I): C 177.131 177.131 177.378 -0.247 RESID 19 (I): CA 65.504 65.504 65.984 -0.480 RESID 19 (I): CB 37.242 37.242 37.958 -0.716 RESID 19 (I): H 8.108 8.108 8.540 -0.432 RESID 20 (F): N 119.349 119.349 119.539 -0.190 RESID 20 (F): HA 4.204 4.204 4.202 0.002 RESID 20 (F): C 176.771 176.771 177.641 -0.870 RESID 20 (F): CA 61.540 61.540 60.827 0.713 RESID 20 (F): CB 38.503 38.503 39.122 -0.619 RESID 20 (F): H 8.448 8.448 7.461 0.987 RESID 21 (I): N 118.342 118.342 120.413 -2.071 RESID 21 (I): HA 3.428 3.428 3.398 0.030 RESID 21 (I): C 176.989 176.989 177.594 -0.605 RESID 21 (I): CA 65.547 65.547 65.570 -0.023 RESID 21 (I): CB 37.354 37.354 37.704 -0.350 RESID 21 (I): H 8.485 8.485 8.440 0.045 RESID 22 (F): N 119.166 119.166 119.150 0.016 RESID 22 (F): HA 4.207 4.207 4.284 -0.077 RESID 22 (F): C 176.880 176.880 177.835 -0.955 RESID 22 (F): CA 61.174 61.174 60.645 0.529 RESID 22 (F): CB 38.432 38.432 38.128 0.304 RESID 22 (F): H 8.576 8.576 8.009 0.567 RESID 23 (I): N 118.582 118.582 119.454 -0.872 RESID 23 (I): HA 3.552 3.552 3.666 -0.114 RESID 23 (I): C 177.284 177.284 177.839 -0.555 RESID 23 (I): CA 65.453 65.453 66.084 -0.631 RESID 23 (I): CB 37.112 37.112 37.617 -0.505 RESID 23 (I): H 8.508 8.508 8.634 -0.126 RESID 24 (V): N 119.194 119.194 118.687 0.507 RESID 24 (V): HA 3.446 3.446 3.486 -0.040 RESID 24 (V): C 178.060 178.060 177.418 0.642 RESID 24 (V): CA 67.298 67.298 66.202 1.096 RESID 24 (V): CB 30.785 30.785 31.219 -0.434 RESID 24 (V): H 8.212 8.212 7.220 0.992 RESID 25 (L): N 119.253 119.253 119.808 -0.555 RESID 25 (L): HA 3.956 3.956 3.926 0.030 RESID 25 (L): C 178.574 178.574 179.693 -1.119 RESID 25 (L): CA 58.254 58.254 57.747 0.507 RESID 25 (L): CB 41.536 41.536 41.554 -0.018 RESID 25 (L): H 8.442 8.442 7.421 1.021 RESID 26 (L): N 121.151 121.151 120.365 0.786 RESID 26 (L): HA 3.915 3.915 4.094 -0.179 RESID 26 (L): C 178.770 178.770 178.644 0.126 RESID 26 (L): CA 58.658 58.658 58.376 0.282 RESID 26 (L): CB 41.590 41.590 41.691 -0.101 RESID 26 (L): H 8.639 8.639 8.528 0.111 RESID 27 (I): N 118.583 118.583 118.414 0.169 RESID 27 (I): HA 3.551 3.551 3.567 -0.016 RESID 27 (I): C 178.333 178.333 177.560 0.773 RESID 27 (I): CA 65.199 65.199 65.305 -0.106 RESID 27 (I): CB 37.564 37.564 37.483 0.081 RESID 27 (I): H 8.475 8.475 7.454 1.021 RESID 28 (H): N 117.341 117.341 118.830 -1.489 RESID 28 (H): HA 4.353 4.353 4.301 0.052 RESID 28 (H): C 176.498 176.498 177.685 -1.187 RESID 28 (H): CA 59.110 59.110 59.969 -0.859 RESID 28 (H): CB 28.024 28.024 29.864 -1.840 RESID 28 (H): H 8.415 8.415 7.804 0.611 RESID 29 (F): N 115.694 115.694 117.464 -1.770 RESID 29 (F): HA 4.337 4.337 4.646 -0.309 RESID 29 (F): C 176.924 176.924 177.297 -0.373 RESID 29 (F): CA 60.735 60.735 59.385 1.350 RESID 29 (F): CB 39.449 39.449 39.410 0.039 RESID 29 (F): H 8.727 8.727 8.030 0.697 RESID 30 (E): N 115.099 115.099 118.747 -3.648 RESID 30 (E): HA 4.336 4.336 4.312 0.024 RESID 30 (E): C 176.563 176.563 177.340 -0.777 RESID 30 (E): CA 55.482 55.482 57.101 -1.619 RESID 30 (E): CB 28.002 28.002 30.010 -2.008 RESID 30 (E): H 8.319 8.319 8.084 0.235 RESID 31 (G): N 107.479 107.479 105.140 2.339 RESID 31 (G): C 173.766 173.766 173.853 -0.087 RESID 31 (G): CA 45.982 45.982 44.926 1.056 RESID 31 (G): H 7.850 7.850 7.811 0.039 RESID 32 (W): N 118.981 118.981 120.957 -1.976 RESID 32 (W): HA 4.645 4.645 4.672 -0.027 RESID 32 (W): C 175.350 175.350 174.668 0.682 RESID 32 (W): CA 56.455 56.455 57.047 -0.592 RESID 32 (W): CB 29.033 29.033 30.588 -1.555 RESID 32 (W): H 7.530 7.530 7.548 -0.018 RESID 33 (R): N 121.186 121.186 120.623 0.563 RESID 33 (R): HA 4.273 4.273 4.385 -0.112 RESID 33 (R): C 174.990 174.990 175.094 -0.104 RESID 33 (R): CA 55.581 55.581 55.314 0.267 RESID 33 (R): CB 30.661 30.661 29.763 0.898 RESID 33 (R): H 7.926 7.926 7.949 -0.023 N HA C CA CB H RESID 3 (S): -3.595 -0.156 -0.733 0.751 0.209 -0.527 RESID 4 (A): -1.187 0.131 ----- -0.845 0.262 0.176 RESID 5 (P): ----- -0.117 -1.137 0.262 -0.623 ----- RESID 6 (F): -2.181 -0.138 -0.275 0.808 -0.281 -0.459 RESID 7 (E): -1.217 -0.131 -1.511 0.359 -1.348 0.448 RESID 8 (L): -1.107 -0.020 -0.566 0.333 -0.350 0.591 RESID 9 (F): -0.654 0.065 -0.007 -0.064 0.166 0.356 RESID 10 (F): 0.189 -0.052 ----- 0.445 -0.157 0.793 RESID 11 (M): 2.500 -0.070 0.676 0.200 0.158 1.187 RESID 12 (I): 2.065 -0.109 -0.246 0.546 -0.463 0.553 RESID 13 (N): -0.593 0.054 -0.572 0.433 0.788 0.218 RESID 14 (T): 0.521 -0.120 -1.239 1.999 -0.648 0.624 RESID 15 (S): -0.056 -0.236 -1.338 1.083 -0.204 0.461 RESID 16 (I): -1.373 -0.125 -1.265 -0.185 -0.652 -0.086 RESID 17 (L): -0.571 -0.031 -0.386 0.478 -0.690 0.097 RESID 18 (L): -2.788 0.649 -0.949 0.295 -0.052 0.013 RESID 19 (I): -0.722 -0.014 -0.247 -0.480 -0.716 -0.432 RESID 20 (F): -0.190 0.002 -0.870 0.713 -0.619 0.987 RESID 21 (I): -2.071 0.030 -0.605 -0.023 -0.350 0.045 RESID 22 (F): 0.016 -0.077 -0.955 0.529 0.304 0.567 RESID 23 (I): -0.872 -0.114 -0.555 -0.631 -0.505 -0.126 RESID 24 (V): 0.507 -0.040 0.642 1.096 -0.434 0.992 RESID 25 (L): -0.555 0.030 -1.119 0.507 -0.018 1.021 RESID 26 (L): 0.786 -0.179 0.126 0.282 -0.101 0.111 RESID 27 (I): 0.169 -0.016 0.773 -0.106 0.081 1.021 RESID 28 (H): -1.489 0.052 -1.187 -0.859 -1.840 0.611 RESID 29 (F): -1.770 -0.309 -0.373 1.350 0.039 0.697 RESID 30 (E): -3.648 0.024 -0.777 -1.619 -2.008 0.235 RESID 31 (G): 2.339 ----- -0.087 1.056 ----- 0.039 RESID 32 (W): -1.976 -0.027 0.682 -0.592 -1.555 -0.018 RESID 33 (R): 0.563 -0.112 -0.104 0.267 0.898 -0.023 DATA CS_STAT_INFO N RMS: 1.664 ppm Count: 31 Average Difference: 0.698 +/- 1.535 ppm DATA CS_STAT_INFO HA RMS: 0.159 ppm Count: 33 Average Difference: 0.038 +/- 0.157 ppm DATA CS_STAT_INFO C RMS: 0.790 ppm Count: 30 Average Difference: 0.484 +/- 0.636 ppm DATA CS_STAT_INFO CA RMS: 0.765 ppm Count: 32 Average Difference: -0.239 +/- 0.738 ppm DATA CS_STAT_INFO CB RMS: 0.873 ppm Count: 31 Average Difference: 0.429 +/- 0.774 ppm DATA CS_STAT_INFO HN RMS: 0.567 ppm Count: 31 Average Difference: -0.344 +/- 0.458 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (D): N 118.854 118.854 121.295 -2.441 RESID 2 (D): HA 4.701 4.701 4.828 -0.127 RESID 2 (D): C 175.219 175.219 175.637 -0.418 RESID 2 (D): CA 53.518 53.518 54.403 -0.885 RESID 2 (D): CB 39.533 39.533 42.436 -2.903 RESID 2 (D): H 8.445 8.445 7.885 0.560 RESID 3 (S): N 114.607 114.607 118.102 -3.495 RESID 3 (S): HA 4.513 4.513 4.810 -0.297 RESID 3 (S): C 174.542 174.542 175.169 -0.627 RESID 3 (S): CA 58.447 58.447 57.908 0.538 RESID 3 (S): CB 63.931 63.931 63.645 0.286 RESID 3 (S): H 7.993 7.993 8.543 -0.550 RESID 4 (A): N 125.695 125.695 126.309 -0.614 RESID 4 (A): HA 4.475 4.475 4.364 0.111 RESID 4 (A): CA 54.340 54.340 55.296 -0.956 RESID 4 (A): CB 16.965 16.965 16.724 0.240 RESID 4 (A): H 8.476 8.476 8.326 0.150 RESID 5 (P): HA 4.273 4.273 4.314 -0.041 RESID 5 (P): C 177.273 177.273 178.464 -1.191 RESID 5 (P): CA 65.399 65.399 65.144 0.255 RESID 5 (P): CB 30.875 30.875 31.374 -0.499 RESID 6 (F): N 116.345 116.345 117.788 -1.443 RESID 6 (F): HA 4.255 4.255 4.353 -0.098 RESID 6 (F): C 177.011 177.011 177.602 -0.591 RESID 6 (F): CA 61.203 61.203 61.294 -0.091 RESID 6 (F): CB 38.703 38.703 38.803 -0.100 RESID 6 (F): H 7.769 7.769 8.183 -0.414 RESID 7 (E): N 118.531 118.531 119.962 -1.431 RESID 7 (E): HA 3.972 3.972 4.157 -0.185 RESID 7 (E): C 177.743 177.743 179.499 -1.756 RESID 7 (E): CA 59.818 59.818 59.713 0.105 RESID 7 (E): CB 28.080 28.080 29.696 -1.616 RESID 7 (E): H 8.334 8.334 7.769 0.565 RESID 8 (L): N 119.001 119.001 120.149 -1.148 RESID 8 (L): HA 4.112 4.112 4.105 0.007 RESID 8 (L): C 177.995 177.995 178.955 -0.960 RESID 8 (L): CA 58.093 58.093 58.116 -0.023 RESID 8 (L): CB 41.424 41.424 40.850 0.574 RESID 8 (L): H 8.254 8.254 7.639 0.615 RESID 9 (F): N 118.536 118.536 119.607 -1.071 RESID 9 (F): HA 4.071 4.071 4.115 -0.044 RESID 9 (F): C 177.219 177.219 177.754 -0.535 RESID 9 (F): CA 61.496 61.496 61.808 -0.312 RESID 9 (F): CB 38.768 38.768 38.780 -0.012 RESID 9 (F): H 8.148 8.148 7.544 0.604 RESID 10 (F): N 119.124 119.124 118.872 0.252 RESID 10 (F): HA 4.067 4.067 4.278 -0.211 RESID 10 (F): CA 61.545 61.545 60.769 0.776 RESID 10 (F): CB 38.850 38.850 39.112 -0.262 RESID 10 (F): H 8.572 8.572 8.160 0.412 RESID 11 (M): N 120.911 120.911 118.806 2.105 RESID 11 (M): HA 4.019 4.019 4.155 -0.136 RESID 11 (M): C 178.246 178.246 177.809 0.437 RESID 11 (M): CA 59.255 59.255 58.268 0.987 RESID 11 (M): CB 32.680 32.680 32.063 0.617 RESID 11 (M): H 8.555 8.555 7.434 1.121 RESID 12 (I): N 120.842 120.842 119.313 1.529 RESID 12 (I): HA 3.560 3.560 3.550 0.010 RESID 12 (I): C 176.760 176.760 177.188 -0.428 RESID 12 (I): CA 65.194 65.194 65.228 -0.034 RESID 12 (I): CB 37.587 37.587 37.705 -0.118 RESID 12 (I): H 8.536 8.536 8.261 0.275 RESID 13 (N): N 117.647 117.647 117.820 -0.173 RESID 13 (N): HA 4.144 4.144 4.152 -0.008 RESID 13 (N): C 176.858 176.858 177.477 -0.619 RESID 13 (N): CA 57.064 57.064 56.525 0.539 RESID 13 (N): CB 38.939 38.939 38.111 0.828 RESID 13 (N): H 8.097 8.097 7.618 0.479 RESID 14 (T): N 114.513 114.513 113.783 0.730 RESID 14 (T): HA 3.651 3.651 3.873 -0.222 RESID 14 (T): C 175.252 175.252 176.517 -1.265 RESID 14 (T): CA 67.551 67.551 64.981 2.570 RESID 14 (T): CB 67.810 67.810 68.201 -0.391 RESID 14 (T): H 8.018 8.018 7.329 0.689 RESID 15 (S): N 117.295 117.295 117.782 -0.487 RESID 15 (S): HA 3.986 3.986 4.227 -0.241 RESID 15 (S): C 174.782 174.782 176.308 -1.526 RESID 15 (S): CA 63.103 63.103 61.973 1.130 RESID 15 (S): CB 62.684 62.684 62.847 -0.163 RESID 15 (S): H 7.733 7.733 7.203 0.530 RESID 16 (I): N 120.420 120.420 121.792 -1.372 RESID 16 (I): HA 3.508 3.508 3.660 -0.152 RESID 16 (I): C 176.694 176.694 177.889 -1.195 RESID 16 (I): CA 64.887 64.887 64.987 -0.100 RESID 16 (I): CB 37.036 37.036 37.672 -0.636 RESID 16 (I): H 7.747 7.747 7.814 -0.067 RESID 17 (L): N 119.529 119.529 120.268 -0.739 RESID 17 (L): HA 4.007 4.007 4.036 -0.029 RESID 17 (L): C 178.060 178.060 178.385 -0.325 RESID 17 (L): CA 58.262 58.262 57.798 0.464 RESID 17 (L): CB 41.525 41.525 42.193 -0.667 RESID 17 (L): H 7.677 7.677 7.413 0.264 RESID 18 (L): N 117.308 117.308 119.947 -2.639 RESID 18 (L): HA 3.929 3.929 3.277 0.652 RESID 18 (L): C 178.016 178.016 178.927 -0.911 RESID 18 (L): CA 58.168 58.168 57.864 0.305 RESID 18 (L): CB 41.416 41.416 41.488 -0.072 RESID 18 (L): H 8.087 8.087 8.042 0.045 RESID 19 (I): N 118.636 118.636 119.457 -0.821 RESID 19 (I): HA 3.626 3.626 3.650 -0.024 RESID 19 (I): C 177.131 177.131 177.696 -0.565 RESID 19 (I): CA 65.504 65.504 65.663 -0.159 RESID 19 (I): CB 37.242 37.242 37.917 -0.675 RESID 19 (I): H 8.108 8.108 8.348 -0.240 RESID 20 (F): N 119.349 119.349 119.625 -0.276 RESID 20 (F): HA 4.204 4.204 4.167 0.037 RESID 20 (F): C 176.771 176.771 177.660 -0.889 RESID 20 (F): CA 61.540 61.540 60.810 0.730 RESID 20 (F): CB 38.503 38.503 38.972 -0.469 RESID 20 (F): H 8.448 8.448 7.475 0.973 RESID 21 (I): N 118.342 118.342 120.529 -2.187 RESID 21 (I): HA 3.428 3.428 3.444 -0.016 RESID 21 (I): C 176.989 176.989 177.676 -0.687 RESID 21 (I): CA 65.547 65.547 65.624 -0.077 RESID 21 (I): CB 37.354 37.354 37.763 -0.409 RESID 21 (I): H 8.485 8.485 8.415 0.070 RESID 22 (F): N 119.166 119.166 118.357 0.809 RESID 22 (F): HA 4.207 4.207 4.358 -0.151 RESID 22 (F): C 176.880 176.880 178.025 -1.145 RESID 22 (F): CA 61.174 61.174 59.821 1.353 RESID 22 (F): CB 38.432 38.432 38.337 0.095 RESID 22 (F): H 8.576 8.576 7.928 0.648 RESID 23 (I): N 118.582 118.582 119.851 -1.269 RESID 23 (I): HA 3.552 3.552 3.900 -0.348 RESID 23 (I): C 177.284 177.284 177.335 -0.051 RESID 23 (I): CA 65.453 65.453 64.953 0.500 RESID 23 (I): CB 37.112 37.112 38.269 -1.157 RESID 23 (I): H 8.508 8.508 8.469 0.039 RESID 24 (V): N 119.194 119.194 119.508 -0.314 RESID 24 (V): HA 3.446 3.446 3.532 -0.086 RESID 24 (V): C 178.060 178.060 177.398 0.662 RESID 24 (V): CA 67.298 67.298 65.814 1.484 RESID 24 (V): CB 30.785 30.785 31.108 -0.323 RESID 24 (V): H 8.212 8.212 7.530 0.682 RESID 25 (L): N 119.253 119.253 120.165 -0.912 RESID 25 (L): HA 3.956 3.956 4.039 -0.083 RESID 25 (L): C 178.574 178.574 179.275 -0.701 RESID 25 (L): CA 58.254 58.254 57.615 0.638 RESID 25 (L): CB 41.536 41.536 41.604 -0.068 RESID 25 (L): H 8.442 8.442 7.604 0.838 RESID 26 (L): N 121.151 121.151 120.128 1.023 RESID 26 (L): HA 3.915 3.915 4.075 -0.160 RESID 26 (L): C 178.770 178.770 179.142 -0.372 RESID 26 (L): CA 58.658 58.658 58.684 -0.026 RESID 26 (L): CB 41.590 41.590 41.397 0.193 RESID 26 (L): H 8.639 8.639 7.469 1.170 RESID 27 (I): N 118.583 118.583 118.046 0.537 RESID 27 (I): HA 3.551 3.551 3.532 0.019 RESID 27 (I): C 178.333 178.333 177.782 0.551 RESID 27 (I): CA 65.199 65.199 65.142 0.057 RESID 27 (I): CB 37.564 37.564 37.610 -0.046 RESID 27 (I): H 8.475 8.475 7.245 1.230 RESID 28 (H): N 117.341 117.341 119.022 -1.681 RESID 28 (H): HA 4.353 4.353 4.234 0.119 RESID 28 (H): C 176.498 176.498 177.581 -1.083 RESID 28 (H): CA 59.110 59.110 59.660 -0.550 RESID 28 (H): CB 28.024 28.024 29.584 -1.560 RESID 28 (H): H 8.415 8.415 7.721 0.694 RESID 29 (F): N 115.694 115.694 116.741 -1.047 RESID 29 (F): HA 4.337 4.337 4.474 -0.137 RESID 29 (F): C 176.924 176.924 177.120 -0.196 RESID 29 (F): CA 60.735 60.735 59.291 1.444 RESID 29 (F): CB 39.449 39.449 39.415 0.034 RESID 29 (F): H 8.727 8.727 7.808 0.919 RESID 30 (E): N 115.099 115.099 118.791 -3.692 RESID 30 (E): HA 4.336 4.336 4.306 0.030 RESID 30 (E): C 176.563 176.563 177.404 -0.841 RESID 30 (E): CA 55.482 55.482 57.300 -1.818 RESID 30 (E): CB 28.002 28.002 30.076 -2.074 RESID 30 (E): H 8.319 8.319 8.077 0.242 RESID 31 (G): N 107.479 107.479 105.093 2.386 RESID 31 (G): C 173.766 173.766 173.899 -0.133 RESID 31 (G): CA 45.982 45.982 44.962 1.020 RESID 31 (G): H 7.850 7.850 7.848 0.002 RESID 32 (W): N 118.981 118.981 120.726 -1.745 RESID 32 (W): HA 4.645 4.645 4.710 -0.064 RESID 32 (W): C 175.350 175.350 175.333 0.017 RESID 32 (W): CA 56.455 56.455 56.756 -0.301 RESID 32 (W): CB 29.033 29.033 31.079 -2.046 RESID 32 (W): H 7.530 7.530 7.612 -0.082 RESID 33 (R): N 121.186 121.186 119.517 1.669 RESID 33 (R): HA 4.273 4.273 4.449 -0.176 RESID 33 (R): C 174.990 174.990 175.167 -0.177 RESID 33 (R): CA 55.581 55.581 55.621 -0.040 RESID 33 (R): CB 30.661 30.661 29.409 1.252 RESID 33 (R): H 7.926 7.926 8.106 -0.180 N HA C CA CB H RESID 3 (S): -3.495 -0.297 -0.627 0.538 0.286 -0.550 RESID 4 (A): -0.614 0.111 ----- -0.956 0.240 0.150 RESID 5 (P): ----- -0.041 -1.191 0.255 -0.499 ----- RESID 6 (F): -1.443 -0.098 -0.591 -0.091 -0.100 -0.414 RESID 7 (E): -1.431 -0.185 -1.756 0.105 -1.616 0.565 RESID 8 (L): -1.148 0.007 -0.960 -0.023 0.574 0.615 RESID 9 (F): -1.071 -0.044 -0.535 -0.312 -0.012 0.604 RESID 10 (F): 0.252 -0.211 ----- 0.776 -0.262 0.412 RESID 11 (M): 2.105 -0.136 0.437 0.987 0.617 1.121 RESID 12 (I): 1.529 0.010 -0.428 -0.034 -0.118 0.275 RESID 13 (N): -0.173 -0.008 -0.619 0.539 0.828 0.479 RESID 14 (T): 0.730 -0.222 -1.265 2.570 -0.391 0.689 RESID 15 (S): -0.487 -0.241 -1.526 1.130 -0.163 0.530 RESID 16 (I): -1.372 -0.152 -1.195 -0.100 -0.636 -0.067 RESID 17 (L): -0.739 -0.029 -0.325 0.464 -0.667 0.264 RESID 18 (L): -2.639 0.652 -0.911 0.305 -0.072 0.045 RESID 19 (I): -0.821 -0.024 -0.565 -0.159 -0.675 -0.240 RESID 20 (F): -0.276 0.037 -0.889 0.730 -0.469 0.973 RESID 21 (I): -2.187 -0.016 -0.687 -0.077 -0.409 0.070 RESID 22 (F): 0.809 -0.151 -1.145 1.353 0.095 0.648 RESID 23 (I): -1.269 -0.348 -0.051 0.500 -1.157 0.039 RESID 24 (V): -0.314 -0.086 0.662 1.484 -0.323 0.682 RESID 25 (L): -0.912 -0.083 -0.701 0.638 -0.068 0.838 RESID 26 (L): 1.023 -0.160 -0.372 -0.026 0.193 1.170 RESID 27 (I): 0.537 0.019 0.551 0.057 -0.046 1.230 RESID 28 (H): -1.681 0.119 -1.083 -0.550 -1.560 0.694 RESID 29 (F): -1.047 -0.137 -0.196 1.444 0.034 0.919 RESID 30 (E): -3.692 0.030 -0.841 -1.818 -2.074 0.242 RESID 31 (G): 2.386 ----- -0.133 1.020 ----- 0.002 RESID 32 (W): -1.745 -0.064 0.017 -0.301 -2.046 -0.082 RESID 33 (R): 1.669 -0.176 -0.177 -0.040 1.252 -0.180 DATA CS_STAT_INFO N RMS: 1.620 ppm Count: 31 Average Difference: 0.644 +/- 1.511 ppm DATA CS_STAT_INFO HA RMS: 0.179 ppm Count: 33 Average Difference: 0.062 +/- 0.171 ppm DATA CS_STAT_INFO C RMS: 0.815 ppm Count: 30 Average Difference: 0.584 +/- 0.578 ppm DATA CS_STAT_INFO CA RMS: 0.872 ppm Count: 32 Average Difference: -0.298 +/- 0.833 ppm DATA CS_STAT_INFO CB RMS: 0.964 ppm Count: 31 Average Difference: 0.392 +/- 0.895 ppm DATA CS_STAT_INFO HN RMS: 0.605 ppm Count: 31 Average Difference: -0.396 +/- 0.464 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (D): N 118.854 118.854 121.640 -2.786 RESID 2 (D): HA 4.701 4.701 4.838 -0.137 RESID 2 (D): C 175.219 175.219 175.664 -0.445 RESID 2 (D): CA 53.518 53.518 54.395 -0.877 RESID 2 (D): CB 39.533 39.533 42.195 -2.662 RESID 2 (D): H 8.445 8.445 7.915 0.530 RESID 3 (S): N 114.607 114.607 118.101 -3.494 RESID 3 (S): HA 4.513 4.513 4.854 -0.341 RESID 3 (S): C 174.542 174.542 175.370 -0.828 RESID 3 (S): CA 58.447 58.447 58.215 0.232 RESID 3 (S): CB 63.931 63.931 63.997 -0.066 RESID 3 (S): H 7.993 7.993 8.642 -0.649 RESID 4 (A): N 125.695 125.695 126.123 -0.428 RESID 4 (A): HA 4.475 4.475 4.425 0.050 RESID 4 (A): CA 54.340 54.340 55.634 -1.294 RESID 4 (A): CB 16.965 16.965 16.917 0.048 RESID 4 (A): H 8.476 8.476 8.305 0.171 RESID 5 (P): HA 4.273 4.273 4.307 -0.034 RESID 5 (P): C 177.273 177.273 177.975 -0.702 RESID 5 (P): CA 65.399 65.399 64.978 0.421 RESID 5 (P): CB 30.875 30.875 31.360 -0.485 RESID 6 (F): N 116.345 116.345 117.699 -1.354 RESID 6 (F): HA 4.255 4.255 4.502 -0.247 RESID 6 (F): C 177.011 177.011 178.121 -1.110 RESID 6 (F): CA 61.203 61.203 60.787 0.416 RESID 6 (F): CB 38.703 38.703 38.895 -0.193 RESID 6 (F): H 7.769 7.769 7.988 -0.219 RESID 7 (E): N 118.531 118.531 120.843 -2.312 RESID 7 (E): HA 3.972 3.972 4.191 -0.219 RESID 7 (E): C 177.743 177.743 179.214 -1.471 RESID 7 (E): CA 59.818 59.818 59.325 0.493 RESID 7 (E): CB 28.080 28.080 29.257 -1.177 RESID 7 (E): H 8.334 8.334 8.057 0.277 RESID 8 (L): N 119.001 119.001 119.789 -0.788 RESID 8 (L): HA 4.112 4.112 4.086 0.026 RESID 8 (L): C 177.995 177.995 178.841 -0.846 RESID 8 (L): CA 58.093 58.093 57.722 0.371 RESID 8 (L): CB 41.424 41.424 40.836 0.588 RESID 8 (L): H 8.254 8.254 7.659 0.595 RESID 9 (F): N 118.536 118.536 120.759 -2.223 RESID 9 (F): HA 4.071 4.071 4.084 -0.013 RESID 9 (F): C 177.219 177.219 177.308 -0.089 RESID 9 (F): CA 61.496 61.496 62.093 -0.597 RESID 9 (F): CB 38.768 38.768 38.863 -0.095 RESID 9 (F): H 8.148 8.148 7.872 0.276 RESID 10 (F): N 119.124 119.124 118.501 0.623 RESID 10 (F): HA 4.067 4.067 4.057 0.010 RESID 10 (F): CA 61.545 61.545 61.353 0.192 RESID 10 (F): CB 38.850 38.850 39.061 -0.211 RESID 10 (F): H 8.572 8.572 8.065 0.507 RESID 11 (M): N 120.911 120.911 119.217 1.694 RESID 11 (M): HA 4.019 4.019 4.133 -0.114 RESID 11 (M): C 178.246 178.246 178.124 0.122 RESID 11 (M): CA 59.255 59.255 58.621 0.634 RESID 11 (M): CB 32.680 32.680 32.256 0.424 RESID 11 (M): H 8.555 8.555 7.351 1.204 RESID 12 (I): N 120.842 120.842 119.870 0.972 RESID 12 (I): HA 3.560 3.560 3.377 0.183 RESID 12 (I): C 176.760 176.760 177.576 -0.816 RESID 12 (I): CA 65.194 65.194 66.266 -1.072 RESID 12 (I): CB 37.587 37.587 37.272 0.315 RESID 12 (I): H 8.536 8.536 8.671 -0.135 RESID 13 (N): N 117.647 117.647 117.095 0.552 RESID 13 (N): HA 4.144 4.144 4.167 -0.023 RESID 13 (N): C 176.858 176.858 177.696 -0.838 RESID 13 (N): CA 57.064 57.064 56.563 0.501 RESID 13 (N): CB 38.939 38.939 37.946 0.993 RESID 13 (N): H 8.097 8.097 7.684 0.413 RESID 14 (T): N 114.513 114.513 116.446 -1.933 RESID 14 (T): HA 3.651 3.651 3.717 -0.066 RESID 14 (T): C 175.252 175.252 176.508 -1.256 RESID 14 (T): CA 67.551 67.551 66.156 1.395 RESID 14 (T): CB 67.810 67.810 67.830 -0.020 RESID 14 (T): H 8.018 8.018 7.386 0.632 RESID 15 (S): N 117.295 117.295 118.042 -0.747 RESID 15 (S): HA 3.986 3.986 4.175 -0.189 RESID 15 (S): C 174.782 174.782 176.468 -1.686 RESID 15 (S): CA 63.103 63.103 61.892 1.211 RESID 15 (S): CB 62.684 62.684 62.845 -0.161 RESID 15 (S): H 7.733 7.733 7.952 -0.219 RESID 16 (I): N 120.420 120.420 122.179 -1.759 RESID 16 (I): HA 3.508 3.508 3.669 -0.161 RESID 16 (I): C 176.694 176.694 178.090 -1.396 RESID 16 (I): CA 64.887 64.887 65.175 -0.288 RESID 16 (I): CB 37.036 37.036 37.719 -0.684 RESID 16 (I): H 7.747 7.747 8.316 -0.569 RESID 17 (L): N 119.529 119.529 120.103 -0.574 RESID 17 (L): HA 4.007 4.007 3.987 0.020 RESID 17 (L): C 178.060 178.060 178.412 -0.352 RESID 17 (L): CA 58.262 58.262 57.816 0.446 RESID 17 (L): CB 41.525 41.525 42.139 -0.614 RESID 17 (L): H 7.677 7.677 7.656 0.021 RESID 18 (L): N 117.308 117.308 120.009 -2.701 RESID 18 (L): HA 3.929 3.929 3.291 0.638 RESID 18 (L): C 178.016 178.016 178.836 -0.820 RESID 18 (L): CA 58.168 58.168 57.972 0.196 RESID 18 (L): CB 41.416 41.416 41.511 -0.095 RESID 18 (L): H 8.087 8.087 8.081 0.006 RESID 19 (I): N 118.636 118.636 119.434 -0.798 RESID 19 (I): HA 3.626 3.626 3.616 0.010 RESID 19 (I): C 177.131 177.131 177.707 -0.576 RESID 19 (I): CA 65.504 65.504 65.696 -0.192 RESID 19 (I): CB 37.242 37.242 37.839 -0.597 RESID 19 (I): H 8.108 8.108 8.622 -0.514 RESID 20 (F): N 119.349 119.349 119.226 0.123 RESID 20 (F): HA 4.204 4.204 4.117 0.087 RESID 20 (F): C 176.771 176.771 177.812 -1.041 RESID 20 (F): CA 61.540 61.540 61.671 -0.131 RESID 20 (F): CB 38.503 38.503 38.948 -0.445 RESID 20 (F): H 8.448 8.448 7.455 0.993 RESID 21 (I): N 118.342 118.342 120.550 -2.208 RESID 21 (I): HA 3.428 3.428 3.577 -0.149 RESID 21 (I): C 176.989 176.989 177.638 -0.649 RESID 21 (I): CA 65.547 65.547 65.886 -0.339 RESID 21 (I): CB 37.354 37.354 37.778 -0.424 RESID 21 (I): H 8.485 8.485 8.362 0.123 RESID 22 (F): N 119.166 119.166 118.199 0.967 RESID 22 (F): HA 4.207 4.207 4.342 -0.135 RESID 22 (F): C 176.880 176.880 178.262 -1.382 RESID 22 (F): CA 61.174 61.174 60.148 1.026 RESID 22 (F): CB 38.432 38.432 38.095 0.337 RESID 22 (F): H 8.576 8.576 7.975 0.601 RESID 23 (I): N 118.582 118.582 119.968 -1.386 RESID 23 (I): HA 3.552 3.552 3.810 -0.258 RESID 23 (I): C 177.284 177.284 177.451 -0.167 RESID 23 (I): CA 65.453 65.453 64.628 0.825 RESID 23 (I): CB 37.112 37.112 37.750 -0.638 RESID 23 (I): H 8.508 8.508 8.415 0.093 RESID 24 (V): N 119.194 119.194 119.849 -0.655 RESID 24 (V): HA 3.446 3.446 3.629 -0.183 RESID 24 (V): C 178.060 178.060 177.376 0.684 RESID 24 (V): CA 67.298 67.298 66.679 0.619 RESID 24 (V): CB 30.785 30.785 32.001 -1.216 RESID 24 (V): H 8.212 8.212 7.609 0.603 RESID 25 (L): N 119.253 119.253 120.447 -1.194 RESID 25 (L): HA 3.956 3.956 4.038 -0.082 RESID 25 (L): C 178.574 178.574 179.383 -0.809 RESID 25 (L): CA 58.254 58.254 57.792 0.462 RESID 25 (L): CB 41.536 41.536 41.569 -0.033 RESID 25 (L): H 8.442 8.442 7.843 0.599 RESID 26 (L): N 121.151 121.151 119.446 1.705 RESID 26 (L): HA 3.915 3.915 4.120 -0.205 RESID 26 (L): C 178.770 178.770 179.173 -0.403 RESID 26 (L): CA 58.658 58.658 58.590 0.068 RESID 26 (L): CB 41.590 41.590 41.458 0.132 RESID 26 (L): H 8.639 8.639 7.629 1.010 RESID 27 (I): N 118.583 118.583 119.241 -0.658 RESID 27 (I): HA 3.551 3.551 3.784 -0.233 RESID 27 (I): C 178.333 178.333 177.942 0.391 RESID 27 (I): CA 65.199 65.199 65.135 0.064 RESID 27 (I): CB 37.564 37.564 37.828 -0.264 RESID 27 (I): H 8.475 8.475 7.493 0.982 RESID 28 (H): N 117.341 117.341 119.415 -2.074 RESID 28 (H): HA 4.353 4.353 4.508 -0.155 RESID 28 (H): C 176.498 176.498 177.928 -1.430 RESID 28 (H): CA 59.110 59.110 59.672 -0.562 RESID 28 (H): CB 28.024 28.024 29.745 -1.721 RESID 28 (H): H 8.415 8.415 7.840 0.575 RESID 29 (F): N 115.694 115.694 117.507 -1.813 RESID 29 (F): HA 4.337 4.337 4.639 -0.302 RESID 29 (F): C 176.924 176.924 177.298 -0.374 RESID 29 (F): CA 60.735 60.735 59.361 1.374 RESID 29 (F): CB 39.449 39.449 39.432 0.017 RESID 29 (F): H 8.727 8.727 8.069 0.658 RESID 30 (E): N 115.099 115.099 118.637 -3.538 RESID 30 (E): HA 4.336 4.336 4.371 -0.035 RESID 30 (E): C 176.563 176.563 177.262 -0.699 RESID 30 (E): CA 55.482 55.482 57.446 -1.964 RESID 30 (E): CB 28.002 28.002 30.211 -2.209 RESID 30 (E): H 8.319 8.319 8.157 0.162 RESID 31 (G): N 107.479 107.479 107.760 -0.281 RESID 31 (G): C 173.766 173.766 173.596 0.170 RESID 31 (G): CA 45.982 45.982 44.648 1.335 RESID 31 (G): H 7.850 7.850 7.863 -0.013 RESID 32 (W): N 118.981 118.981 121.589 -2.608 RESID 32 (W): HA 4.645 4.645 4.732 -0.087 RESID 32 (W): C 175.350 175.350 174.190 1.160 RESID 32 (W): CA 56.455 56.455 57.298 -0.843 RESID 32 (W): CB 29.033 29.033 31.813 -2.780 RESID 32 (W): H 7.530 7.530 7.607 -0.077 RESID 33 (R): N 121.186 121.186 122.171 -0.985 RESID 33 (R): HA 4.273 4.273 4.434 -0.161 RESID 33 (R): C 174.990 174.990 174.737 0.253 RESID 33 (R): CA 55.581 55.581 54.724 0.857 RESID 33 (R): CB 30.661 30.661 30.395 0.266 RESID 33 (R): H 7.926 7.926 7.910 0.016 N HA C CA CB H RESID 3 (S): -3.494 -0.341 -0.828 0.232 -0.066 -0.649 RESID 4 (A): -0.428 0.050 ----- -1.294 0.048 0.171 RESID 5 (P): ----- -0.034 -0.702 0.421 -0.485 ----- RESID 6 (F): -1.354 -0.247 -1.110 0.416 -0.193 -0.219 RESID 7 (E): -2.312 -0.219 -1.471 0.493 -1.177 0.277 RESID 8 (L): -0.788 0.026 -0.846 0.371 0.588 0.595 RESID 9 (F): -2.223 -0.013 -0.089 -0.597 -0.095 0.276 RESID 10 (F): 0.623 0.010 ----- 0.192 -0.211 0.507 RESID 11 (M): 1.694 -0.114 0.122 0.634 0.424 1.204 RESID 12 (I): 0.972 0.183 -0.816 -1.072 0.315 -0.135 RESID 13 (N): 0.552 -0.023 -0.838 0.501 0.993 0.413 RESID 14 (T): -1.933 -0.066 -1.256 1.395 -0.020 0.632 RESID 15 (S): -0.747 -0.189 -1.686 1.211 -0.161 -0.219 RESID 16 (I): -1.759 -0.161 -1.396 -0.288 -0.684 -0.569 RESID 17 (L): -0.574 0.020 -0.352 0.446 -0.614 0.021 RESID 18 (L): -2.701 0.638 -0.820 0.196 -0.095 0.006 RESID 19 (I): -0.798 0.010 -0.576 -0.192 -0.597 -0.514 RESID 20 (F): 0.123 0.087 -1.041 -0.131 -0.445 0.993 RESID 21 (I): -2.208 -0.149 -0.649 -0.339 -0.424 0.123 RESID 22 (F): 0.967 -0.135 -1.382 1.026 0.337 0.601 RESID 23 (I): -1.386 -0.258 -0.167 0.825 -0.638 0.093 RESID 24 (V): -0.655 -0.183 0.684 0.619 -1.216 0.603 RESID 25 (L): -1.194 -0.082 -0.809 0.462 -0.033 0.599 RESID 26 (L): 1.705 -0.205 -0.403 0.068 0.132 1.010 RESID 27 (I): -0.658 -0.233 0.391 0.064 -0.264 0.982 RESID 28 (H): -2.074 -0.155 -1.430 -0.562 -1.721 0.575 RESID 29 (F): -1.813 -0.302 -0.374 1.374 0.017 0.658 RESID 30 (E): -3.538 -0.035 -0.699 -1.964 -2.209 0.162 RESID 31 (G): -0.281 ----- 0.170 1.335 ----- -0.013 RESID 32 (W): -2.608 -0.087 1.160 -0.843 -2.780 -0.077 RESID 33 (R): -0.985 -0.161 0.253 0.857 0.266 0.016 DATA CS_STAT_INFO N RMS: 1.741 ppm Count: 31 Average Difference: 1.054 +/- 1.409 ppm DATA CS_STAT_INFO HA RMS: 0.192 ppm Count: 33 Average Difference: 0.071 +/- 0.181 ppm DATA CS_STAT_INFO C RMS: 0.883 ppm Count: 30 Average Difference: 0.580 +/- 0.676 ppm DATA CS_STAT_INFO CA RMS: 0.809 ppm Count: 32 Average Difference: -0.156 +/- 0.807 ppm DATA CS_STAT_INFO CB RMS: 0.980 ppm Count: 31 Average Difference: 0.441 +/- 0.889 ppm DATA CS_STAT_INFO HN RMS: 0.542 ppm Count: 31 Average Difference: -0.279 +/- 0.472 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (D): N 118.854 118.854 121.113 -2.259 RESID 2 (D): HA 4.701 4.701 4.947 -0.246 RESID 2 (D): C 175.219 175.219 175.652 -0.433 RESID 2 (D): CA 53.518 53.518 54.800 -1.282 RESID 2 (D): CB 39.533 39.533 42.564 -3.031 RESID 2 (D): H 8.445 8.445 8.270 0.175 RESID 3 (S): N 114.607 114.607 118.975 -4.368 RESID 3 (S): HA 4.513 4.513 4.922 -0.409 RESID 3 (S): C 174.542 174.542 175.141 -0.599 RESID 3 (S): CA 58.447 58.447 57.844 0.603 RESID 3 (S): CB 63.931 63.931 64.167 -0.236 RESID 3 (S): H 7.993 7.993 8.604 -0.611 RESID 4 (A): N 125.695 125.695 125.609 0.086 RESID 4 (A): HA 4.475 4.475 4.455 0.020 RESID 4 (A): CA 54.340 54.340 55.067 -0.727 RESID 4 (A): CB 16.965 16.965 17.013 -0.048 RESID 4 (A): H 8.476 8.476 8.231 0.245 RESID 5 (P): HA 4.273 4.273 4.192 0.081 RESID 5 (P): C 177.273 177.273 177.881 -0.608 RESID 5 (P): CA 65.399 65.399 64.890 0.509 RESID 5 (P): CB 30.875 30.875 31.304 -0.429 RESID 6 (F): N 116.345 116.345 117.333 -0.988 RESID 6 (F): HA 4.255 4.255 4.494 -0.239 RESID 6 (F): C 177.011 177.011 178.249 -1.238 RESID 6 (F): CA 61.203 61.203 60.523 0.680 RESID 6 (F): CB 38.703 38.703 38.937 -0.234 RESID 6 (F): H 7.769 7.769 8.094 -0.325 RESID 7 (E): N 118.531 118.531 121.104 -2.573 RESID 7 (E): HA 3.972 3.972 4.113 -0.141 RESID 7 (E): C 177.743 177.743 178.816 -1.073 RESID 7 (E): CA 59.818 59.818 59.389 0.429 RESID 7 (E): CB 28.080 28.080 29.325 -1.245 RESID 7 (E): H 8.334 8.334 7.915 0.419 RESID 8 (L): N 119.001 119.001 120.299 -1.298 RESID 8 (L): HA 4.112 4.112 4.037 0.075 RESID 8 (L): C 177.995 177.995 178.417 -0.422 RESID 8 (L): CA 58.093 58.093 57.962 0.131 RESID 8 (L): CB 41.424 41.424 41.494 -0.070 RESID 8 (L): H 8.254 8.254 7.595 0.659 RESID 9 (F): N 118.536 118.536 117.992 0.544 RESID 9 (F): HA 4.071 4.071 4.109 -0.038 RESID 9 (F): C 177.219 177.219 178.055 -0.836 RESID 9 (F): CA 61.496 61.496 61.829 -0.333 RESID 9 (F): CB 38.768 38.768 38.279 0.489 RESID 9 (F): H 8.148 8.148 7.596 0.552 RESID 10 (F): N 119.124 119.124 119.204 -0.080 RESID 10 (F): HA 4.067 4.067 4.301 -0.234 RESID 10 (F): CA 61.545 61.545 61.473 0.072 RESID 10 (F): CB 38.850 38.850 39.197 -0.347 RESID 10 (F): H 8.572 8.572 8.110 0.462 RESID 11 (M): N 120.911 120.911 119.000 1.911 RESID 11 (M): HA 4.019 4.019 4.154 -0.135 RESID 11 (M): C 178.246 178.246 177.835 0.411 RESID 11 (M): CA 59.255 59.255 59.292 -0.037 RESID 11 (M): CB 32.680 32.680 32.641 0.039 RESID 11 (M): H 8.555 8.555 7.422 1.133 RESID 12 (I): N 120.842 120.842 118.425 2.417 RESID 12 (I): HA 3.560 3.560 3.733 -0.173 RESID 12 (I): C 176.760 176.760 177.119 -0.359 RESID 12 (I): CA 65.194 65.194 64.864 0.330 RESID 12 (I): CB 37.587 37.587 37.984 -0.397 RESID 12 (I): H 8.536 8.536 8.345 0.191 RESID 13 (N): N 117.647 117.647 117.945 -0.298 RESID 13 (N): HA 4.144 4.144 4.357 -0.213 RESID 13 (N): C 176.858 176.858 177.476 -0.618 RESID 13 (N): CA 57.064 57.064 56.661 0.403 RESID 13 (N): CB 38.939 38.939 38.838 0.101 RESID 13 (N): H 8.097 8.097 8.243 -0.146 RESID 14 (T): N 114.513 114.513 114.363 0.150 RESID 14 (T): HA 3.651 3.651 3.848 -0.197 RESID 14 (T): C 175.252 175.252 176.819 -1.567 RESID 14 (T): CA 67.551 67.551 65.584 1.967 RESID 14 (T): CB 67.810 67.810 67.934 -0.124 RESID 14 (T): H 8.018 8.018 7.572 0.446 RESID 15 (S): N 117.295 117.295 117.480 -0.185 RESID 15 (S): HA 3.986 3.986 4.281 -0.295 RESID 15 (S): C 174.782 174.782 176.650 -1.868 RESID 15 (S): CA 63.103 63.103 62.004 1.099 RESID 15 (S): CB 62.684 62.684 62.721 -0.037 RESID 15 (S): H 7.733 7.733 7.205 0.528 RESID 16 (I): N 120.420 120.420 121.988 -1.568 RESID 16 (I): HA 3.508 3.508 3.719 -0.211 RESID 16 (I): C 176.694 176.694 178.347 -1.653 RESID 16 (I): CA 64.887 64.887 65.023 -0.136 RESID 16 (I): CB 37.036 37.036 37.770 -0.735 RESID 16 (I): H 7.747 7.747 7.660 0.087 RESID 17 (L): N 119.529 119.529 120.213 -0.684 RESID 17 (L): HA 4.007 4.007 4.080 -0.073 RESID 17 (L): C 178.060 178.060 178.463 -0.403 RESID 17 (L): CA 58.262 58.262 57.860 0.402 RESID 17 (L): CB 41.525 41.525 42.254 -0.729 RESID 17 (L): H 7.677 7.677 7.866 -0.189 RESID 18 (L): N 117.308 117.308 120.465 -3.157 RESID 18 (L): HA 3.929 3.929 3.545 0.384 RESID 18 (L): C 178.016 178.016 178.955 -0.939 RESID 18 (L): CA 58.168 58.168 58.295 -0.127 RESID 18 (L): CB 41.416 41.416 41.757 -0.341 RESID 18 (L): H 8.087 8.087 8.158 -0.071 RESID 19 (I): N 118.636 118.636 119.144 -0.508 RESID 19 (I): HA 3.626 3.626 3.689 -0.063 RESID 19 (I): C 177.131 177.131 177.724 -0.593 RESID 19 (I): CA 65.504 65.504 65.789 -0.285 RESID 19 (I): CB 37.242 37.242 37.819 -0.577 RESID 19 (I): H 8.108 8.108 8.519 -0.411 RESID 20 (F): N 119.349 119.349 119.466 -0.117 RESID 20 (F): HA 4.204 4.204 4.139 0.065 RESID 20 (F): C 176.771 176.771 177.701 -0.930 RESID 20 (F): CA 61.540 61.540 61.474 0.066 RESID 20 (F): CB 38.503 38.503 39.119 -0.616 RESID 20 (F): H 8.448 8.448 7.494 0.954 RESID 21 (I): N 118.342 118.342 120.226 -1.884 RESID 21 (I): HA 3.428 3.428 3.373 0.055 RESID 21 (I): C 176.989 176.989 177.838 -0.849 RESID 21 (I): CA 65.547 65.547 65.779 -0.233 RESID 21 (I): CB 37.354 37.354 37.655 -0.301 RESID 21 (I): H 8.485 8.485 8.375 0.110 RESID 22 (F): N 119.166 119.166 118.488 0.678 RESID 22 (F): HA 4.207 4.207 4.218 -0.011 RESID 22 (F): C 176.880 176.880 177.756 -0.876 RESID 22 (F): CA 61.174 61.174 61.900 -0.726 RESID 22 (F): CB 38.432 38.432 38.267 0.165 RESID 22 (F): H 8.576 8.576 8.087 0.489 RESID 23 (I): N 118.582 118.582 119.646 -1.064 RESID 23 (I): HA 3.552 3.552 3.702 -0.150 RESID 23 (I): C 177.284 177.284 177.992 -0.708 RESID 23 (I): CA 65.453 65.453 65.597 -0.144 RESID 23 (I): CB 37.112 37.112 37.538 -0.426 RESID 23 (I): H 8.508 8.508 8.738 -0.230 RESID 24 (V): N 119.194 119.194 118.169 1.025 RESID 24 (V): HA 3.446 3.446 3.525 -0.079 RESID 24 (V): C 178.060 178.060 177.873 0.187 RESID 24 (V): CA 67.298 67.298 66.310 0.988 RESID 24 (V): CB 30.785 30.785 31.125 -0.340 RESID 24 (V): H 8.212 8.212 7.542 0.670 RESID 25 (L): N 119.253 119.253 121.241 -1.988 RESID 25 (L): HA 3.956 3.956 3.970 -0.014 RESID 25 (L): C 178.574 178.574 179.235 -0.661 RESID 25 (L): CA 58.254 58.254 57.980 0.274 RESID 25 (L): CB 41.536 41.536 41.776 -0.240 RESID 25 (L): H 8.442 8.442 7.104 1.338 RESID 26 (L): N 121.151 121.151 119.648 1.503 RESID 26 (L): HA 3.915 3.915 4.066 -0.151 RESID 26 (L): C 178.770 178.770 179.637 -0.867 RESID 26 (L): CA 58.658 58.658 58.381 0.277 RESID 26 (L): CB 41.590 41.590 40.763 0.827 RESID 26 (L): H 8.639 8.639 8.694 -0.055 RESID 27 (I): N 118.583 118.583 118.486 0.097 RESID 27 (I): HA 3.551 3.551 3.494 0.057 RESID 27 (I): C 178.333 178.333 177.625 0.708 RESID 27 (I): CA 65.199 65.199 65.375 -0.176 RESID 27 (I): CB 37.564 37.564 37.644 -0.080 RESID 27 (I): H 8.475 8.475 7.391 1.084 RESID 28 (H): N 117.341 117.341 119.149 -1.808 RESID 28 (H): HA 4.353 4.353 4.214 0.139 RESID 28 (H): C 176.498 176.498 177.597 -1.099 RESID 28 (H): CA 59.110 59.110 59.924 -0.814 RESID 28 (H): CB 28.024 28.024 29.664 -1.640 RESID 28 (H): H 8.415 8.415 7.696 0.720 RESID 29 (F): N 115.694 115.694 116.816 -1.122 RESID 29 (F): HA 4.337 4.337 4.557 -0.220 RESID 29 (F): C 176.924 176.924 177.161 -0.237 RESID 29 (F): CA 60.735 60.735 59.444 1.291 RESID 29 (F): CB 39.449 39.449 39.431 0.018 RESID 29 (F): H 8.727 8.727 8.060 0.667 RESID 30 (E): N 115.099 115.099 118.814 -3.715 RESID 30 (E): HA 4.336 4.336 4.327 0.009 RESID 30 (E): C 176.563 176.563 177.415 -0.852 RESID 30 (E): CA 55.482 55.482 57.312 -1.830 RESID 30 (E): CB 28.002 28.002 30.114 -2.112 RESID 30 (E): H 8.319 8.319 8.146 0.173 RESID 31 (G): N 107.479 107.479 107.243 0.236 RESID 31 (G): C 173.766 173.766 174.010 -0.244 RESID 31 (G): CA 45.982 45.982 44.727 1.255 RESID 31 (G): H 7.850 7.850 7.896 -0.046 RESID 32 (W): N 118.981 118.981 121.231 -2.250 RESID 32 (W): HA 4.645 4.645 4.722 -0.077 RESID 32 (W): C 175.350 175.350 174.862 0.488 RESID 32 (W): CA 56.455 56.455 57.015 -0.560 RESID 32 (W): CB 29.033 29.033 30.893 -1.860 RESID 32 (W): H 7.530 7.530 7.574 -0.044 RESID 33 (R): N 121.186 121.186 119.673 1.513 RESID 33 (R): HA 4.273 4.273 4.392 -0.119 RESID 33 (R): C 174.990 174.990 175.209 -0.219 RESID 33 (R): CA 55.581 55.581 55.513 0.069 RESID 33 (R): CB 30.661 30.661 29.391 1.270 RESID 33 (R): H 7.926 7.926 8.109 -0.183 N HA C CA CB H RESID 3 (S): -4.368 -0.409 -0.599 0.603 -0.236 -0.611 RESID 4 (A): 0.086 0.020 ----- -0.727 -0.048 0.245 RESID 5 (P): ----- 0.081 -0.608 0.509 -0.429 ----- RESID 6 (F): -0.988 -0.239 -1.238 0.680 -0.234 -0.325 RESID 7 (E): -2.573 -0.141 -1.073 0.429 -1.245 0.419 RESID 8 (L): -1.298 0.075 -0.422 0.131 -0.070 0.659 RESID 9 (F): 0.544 -0.038 -0.836 -0.333 0.489 0.552 RESID 10 (F): -0.080 -0.234 ----- 0.072 -0.347 0.462 RESID 11 (M): 1.911 -0.135 0.411 -0.037 0.039 1.133 RESID 12 (I): 2.417 -0.173 -0.359 0.330 -0.397 0.191 RESID 13 (N): -0.298 -0.213 -0.618 0.403 0.101 -0.146 RESID 14 (T): 0.150 -0.197 -1.567 1.967 -0.124 0.446 RESID 15 (S): -0.185 -0.295 -1.868 1.099 -0.037 0.528 RESID 16 (I): -1.568 -0.211 -1.653 -0.136 -0.735 0.087 RESID 17 (L): -0.684 -0.073 -0.403 0.402 -0.729 -0.189 RESID 18 (L): -3.157 0.384 -0.939 -0.127 -0.341 -0.071 RESID 19 (I): -0.508 -0.063 -0.593 -0.285 -0.577 -0.411 RESID 20 (F): -0.117 0.065 -0.930 0.066 -0.616 0.954 RESID 21 (I): -1.884 0.055 -0.849 -0.233 -0.301 0.110 RESID 22 (F): 0.678 -0.011 -0.876 -0.726 0.165 0.489 RESID 23 (I): -1.064 -0.150 -0.708 -0.144 -0.426 -0.230 RESID 24 (V): 1.025 -0.079 0.187 0.988 -0.340 0.670 RESID 25 (L): -1.988 -0.014 -0.661 0.274 -0.240 1.338 RESID 26 (L): 1.503 -0.151 -0.867 0.277 0.827 -0.055 RESID 27 (I): 0.097 0.057 0.708 -0.176 -0.080 1.084 RESID 28 (H): -1.808 0.139 -1.099 -0.814 -1.640 0.720 RESID 29 (F): -1.122 -0.220 -0.237 1.291 0.018 0.667 RESID 30 (E): -3.715 0.009 -0.852 -1.830 -2.112 0.173 RESID 31 (G): 0.236 ----- -0.244 1.255 ----- -0.046 RESID 32 (W): -2.250 -0.077 0.488 -0.560 -1.860 -0.044 RESID 33 (R): 1.513 -0.119 -0.219 0.069 1.270 -0.183 DATA CS_STAT_INFO N RMS: 1.748 ppm Count: 31 Average Difference: 0.702 +/- 1.627 ppm DATA CS_STAT_INFO HA RMS: 0.171 ppm Count: 33 Average Difference: 0.080 +/- 0.153 ppm DATA CS_STAT_INFO C RMS: 0.859 ppm Count: 30 Average Difference: 0.632 +/- 0.592 ppm DATA CS_STAT_INFO CA RMS: 0.761 ppm Count: 32 Average Difference: -0.107 +/- 0.766 ppm DATA CS_STAT_INFO CB RMS: 0.931 ppm Count: 31 Average Difference: 0.429 +/- 0.840 ppm DATA CS_STAT_INFO HN RMS: 0.551 ppm Count: 31 Average Difference: -0.284 +/- 0.480 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (D): N 118.854 118.854 122.120 -3.266 RESID 2 (D): HA 4.701 4.701 4.965 -0.264 RESID 2 (D): C 175.219 175.219 175.478 -0.259 RESID 2 (D): CA 53.518 53.518 54.938 -1.420 RESID 2 (D): CB 39.533 39.533 42.373 -2.840 RESID 2 (D): H 8.445 8.445 8.332 0.113 RESID 3 (S): N 114.607 114.607 119.199 -4.592 RESID 3 (S): HA 4.513 4.513 5.003 -0.490 RESID 3 (S): C 174.542 174.542 175.117 -0.575 RESID 3 (S): CA 58.447 58.447 57.679 0.767 RESID 3 (S): CB 63.931 63.931 64.385 -0.453 RESID 3 (S): H 7.993 7.993 8.606 -0.613 RESID 4 (A): N 125.695 125.695 126.473 -0.778 RESID 4 (A): HA 4.475 4.475 4.323 0.152 RESID 4 (A): CA 54.340 54.340 55.158 -0.818 RESID 4 (A): CB 16.965 16.965 16.555 0.410 RESID 4 (A): H 8.476 8.476 8.276 0.200 RESID 5 (P): HA 4.273 4.273 4.278 -0.005 RESID 5 (P): C 177.273 177.273 178.112 -0.839 RESID 5 (P): CA 65.399 65.399 64.924 0.476 RESID 5 (P): CB 30.875 30.875 31.288 -0.413 RESID 6 (F): N 116.345 116.345 117.662 -1.317 RESID 6 (F): HA 4.255 4.255 4.455 -0.200 RESID 6 (F): C 177.011 177.011 178.310 -1.299 RESID 6 (F): CA 61.203 61.203 59.452 1.751 RESID 6 (F): CB 38.703 38.703 38.507 0.196 RESID 6 (F): H 7.769 7.769 7.826 -0.057 RESID 7 (E): N 118.531 118.531 121.102 -2.571 RESID 7 (E): HA 3.972 3.972 4.130 -0.158 RESID 7 (E): C 177.743 177.743 179.117 -1.374 RESID 7 (E): CA 59.818 59.818 59.426 0.392 RESID 7 (E): CB 28.080 28.080 29.472 -1.392 RESID 7 (E): H 8.334 8.334 7.963 0.371 RESID 8 (L): N 119.001 119.001 119.814 -0.813 RESID 8 (L): HA 4.112 4.112 4.155 -0.043 RESID 8 (L): C 177.995 177.995 178.887 -0.892 RESID 8 (L): CA 58.093 58.093 57.577 0.516 RESID 8 (L): CB 41.424 41.424 41.065 0.359 RESID 8 (L): H 8.254 8.254 7.709 0.545 RESID 9 (F): N 118.536 118.536 119.995 -1.459 RESID 9 (F): HA 4.071 4.071 4.110 -0.039 RESID 9 (F): C 177.219 177.219 177.508 -0.289 RESID 9 (F): CA 61.496 61.496 62.114 -0.618 RESID 9 (F): CB 38.768 38.768 38.904 -0.136 RESID 9 (F): H 8.148 8.148 7.979 0.169 RESID 10 (F): N 119.124 119.124 118.693 0.431 RESID 10 (F): HA 4.067 4.067 4.216 -0.149 RESID 10 (F): CA 61.545 61.545 61.228 0.317 RESID 10 (F): CB 38.850 38.850 39.191 -0.341 RESID 10 (F): H 8.572 8.572 7.991 0.581 RESID 11 (M): N 120.911 120.911 118.354 2.557 RESID 11 (M): HA 4.019 4.019 4.089 -0.070 RESID 11 (M): C 178.246 178.246 177.278 0.968 RESID 11 (M): CA 59.255 59.255 59.072 0.183 RESID 11 (M): CB 32.680 32.680 32.620 0.060 RESID 11 (M): H 8.555 8.555 7.376 1.179 RESID 12 (I): N 120.842 120.842 117.768 3.074 RESID 12 (I): HA 3.560 3.560 3.590 -0.030 RESID 12 (I): C 176.760 176.760 177.420 -0.660 RESID 12 (I): CA 65.194 65.194 64.998 0.196 RESID 12 (I): CB 37.587 37.587 37.998 -0.411 RESID 12 (I): H 8.536 8.536 7.946 0.590 RESID 13 (N): N 117.647 117.647 117.556 0.091 RESID 13 (N): HA 4.144 4.144 4.156 -0.012 RESID 13 (N): C 176.858 176.858 177.624 -0.766 RESID 13 (N): CA 57.064 57.064 56.723 0.341 RESID 13 (N): CB 38.939 38.939 38.340 0.599 RESID 13 (N): H 8.097 8.097 7.661 0.436 RESID 14 (T): N 114.513 114.513 114.994 -0.481 RESID 14 (T): HA 3.651 3.651 3.762 -0.111 RESID 14 (T): C 175.252 175.252 176.405 -1.153 RESID 14 (T): CA 67.551 67.551 65.182 2.369 RESID 14 (T): CB 67.810 67.810 68.123 -0.313 RESID 14 (T): H 8.018 8.018 7.453 0.565 RESID 15 (S): N 117.295 117.295 117.637 -0.342 RESID 15 (S): HA 3.986 3.986 4.186 -0.200 RESID 15 (S): C 174.782 174.782 176.146 -1.364 RESID 15 (S): CA 63.103 63.103 62.090 1.012 RESID 15 (S): CB 62.684 62.684 62.980 -0.296 RESID 15 (S): H 7.733 7.733 7.495 0.238 RESID 16 (I): N 120.420 120.420 121.816 -1.396 RESID 16 (I): HA 3.508 3.508 3.662 -0.154 RESID 16 (I): C 176.694 176.694 177.925 -1.231 RESID 16 (I): CA 64.887 64.887 64.975 -0.089 RESID 16 (I): CB 37.036 37.036 37.667 -0.631 RESID 16 (I): H 7.747 7.747 7.651 0.096 RESID 17 (L): N 119.529 119.529 120.345 -0.816 RESID 17 (L): HA 4.007 4.007 4.044 -0.037 RESID 17 (L): C 178.060 178.060 178.414 -0.354 RESID 17 (L): CA 58.262 58.262 57.818 0.444 RESID 17 (L): CB 41.525 41.525 42.229 -0.704 RESID 17 (L): H 7.677 7.677 7.581 0.096 RESID 18 (L): N 117.308 117.308 119.699 -2.391 RESID 18 (L): HA 3.929 3.929 3.282 0.647 RESID 18 (L): C 178.016 178.016 178.927 -0.911 RESID 18 (L): CA 58.168 58.168 57.741 0.427 RESID 18 (L): CB 41.416 41.416 41.366 0.050 RESID 18 (L): H 8.087 8.087 8.127 -0.040 RESID 19 (I): N 118.636 118.636 119.613 -0.977 RESID 19 (I): HA 3.626 3.626 3.664 -0.038 RESID 19 (I): C 177.131 177.131 177.565 -0.434 RESID 19 (I): CA 65.504 65.504 65.760 -0.256 RESID 19 (I): CB 37.242 37.242 37.917 -0.675 RESID 19 (I): H 8.108 8.108 8.397 -0.289 RESID 20 (F): N 119.349 119.349 119.478 -0.129 RESID 20 (F): HA 4.204 4.204 4.207 -0.003 RESID 20 (F): C 176.771 176.771 177.700 -0.929 RESID 20 (F): CA 61.540 61.540 60.883 0.657 RESID 20 (F): CB 38.503 38.503 39.027 -0.524 RESID 20 (F): H 8.448 8.448 7.484 0.964 RESID 21 (I): N 118.342 118.342 120.521 -2.179 RESID 21 (I): HA 3.428 3.428 3.408 0.020 RESID 21 (I): C 176.989 176.989 177.645 -0.656 RESID 21 (I): CA 65.547 65.547 65.710 -0.163 RESID 21 (I): CB 37.354 37.354 37.719 -0.365 RESID 21 (I): H 8.485 8.485 8.334 0.151 RESID 22 (F): N 119.166 119.166 118.952 0.214 RESID 22 (F): HA 4.207 4.207 4.222 -0.015 RESID 22 (F): C 176.880 176.880 178.023 -1.143 RESID 22 (F): CA 61.174 61.174 60.859 0.315 RESID 22 (F): CB 38.432 38.432 37.834 0.598 RESID 22 (F): H 8.576 8.576 7.925 0.651 RESID 23 (I): N 118.582 118.582 119.217 -0.635 RESID 23 (I): HA 3.552 3.552 3.702 -0.150 RESID 23 (I): C 177.284 177.284 177.857 -0.573 RESID 23 (I): CA 65.453 65.453 66.184 -0.731 RESID 23 (I): CB 37.112 37.112 37.697 -0.585 RESID 23 (I): H 8.508 8.508 8.533 -0.025 RESID 24 (V): N 119.194 119.194 118.444 0.750 RESID 24 (V): HA 3.446 3.446 3.590 -0.144 RESID 24 (V): C 178.060 178.060 177.612 0.448 RESID 24 (V): CA 67.298 67.298 66.328 0.970 RESID 24 (V): CB 30.785 30.785 31.195 -0.410 RESID 24 (V): H 8.212 8.212 7.296 0.916 RESID 25 (L): N 119.253 119.253 120.681 -1.428 RESID 25 (L): HA 3.956 3.956 3.828 0.128 RESID 25 (L): C 178.574 178.574 179.361 -0.787 RESID 25 (L): CA 58.254 58.254 57.928 0.326 RESID 25 (L): CB 41.536 41.536 41.590 -0.054 RESID 25 (L): H 8.442 8.442 7.835 0.607 RESID 26 (L): N 121.151 121.151 119.606 1.545 RESID 26 (L): HA 3.915 3.915 4.101 -0.186 RESID 26 (L): C 178.770 178.770 179.669 -0.899 RESID 26 (L): CA 58.658 58.658 58.687 -0.029 RESID 26 (L): CB 41.590 41.590 40.703 0.887 RESID 26 (L): H 8.639 8.639 8.273 0.366 RESID 27 (I): N 118.583 118.583 118.689 -0.106 RESID 27 (I): HA 3.551 3.551 3.857 -0.306 RESID 27 (I): C 178.333 178.333 178.218 0.115 RESID 27 (I): CA 65.199 65.199 65.187 0.012 RESID 27 (I): CB 37.564 37.564 38.119 -0.555 RESID 27 (I): H 8.475 8.475 7.433 1.042 RESID 28 (H): N 117.341 117.341 119.012 -1.671 RESID 28 (H): HA 4.353 4.353 4.348 0.005 RESID 28 (H): C 176.498 176.498 177.615 -1.117 RESID 28 (H): CA 59.110 59.110 60.100 -0.990 RESID 28 (H): CB 28.024 28.024 29.755 -1.731 RESID 28 (H): H 8.415 8.415 8.113 0.302 RESID 29 (F): N 115.694 115.694 116.470 -0.776 RESID 29 (F): HA 4.337 4.337 4.563 -0.226 RESID 29 (F): C 176.924 176.924 177.109 -0.185 RESID 29 (F): CA 60.735 60.735 59.764 0.971 RESID 29 (F): CB 39.449 39.449 39.610 -0.161 RESID 29 (F): H 8.727 8.727 8.054 0.673 RESID 30 (E): N 115.099 115.099 118.449 -3.350 RESID 30 (E): HA 4.336 4.336 4.358 -0.022 RESID 30 (E): C 176.563 176.563 176.965 -0.402 RESID 30 (E): CA 55.482 55.482 56.967 -1.485 RESID 30 (E): CB 28.002 28.002 30.030 -2.028 RESID 30 (E): H 8.319 8.319 8.241 0.078 RESID 31 (G): N 107.479 107.479 107.001 0.478 RESID 31 (G): C 173.766 173.766 173.932 -0.166 RESID 31 (G): CA 45.982 45.982 44.596 1.386 RESID 31 (G): H 7.850 7.850 7.740 0.110 RESID 32 (W): N 118.981 118.981 122.082 -3.101 RESID 32 (W): HA 4.645 4.645 4.116 0.529 RESID 32 (W): C 175.350 175.350 176.097 -0.747 RESID 32 (W): CA 56.455 56.455 60.030 -3.575 RESID 32 (W): CB 29.033 29.033 29.441 -0.408 RESID 32 (W): H 7.530 7.530 7.718 -0.188 RESID 33 (R): N 121.186 121.186 119.433 1.753 RESID 33 (R): HA 4.273 4.273 4.097 0.176 RESID 33 (R): C 174.990 174.990 174.982 0.008 RESID 33 (R): CA 55.581 55.581 55.769 -0.188 RESID 33 (R): CB 30.661 30.661 28.493 2.168 RESID 33 (R): H 7.926 7.926 8.343 -0.417 N HA C CA CB H RESID 3 (S): -4.592 -0.490 -0.575 0.767 -0.453 -0.613 RESID 4 (A): -0.778 0.152 ----- -0.818 0.410 0.200 RESID 5 (P): ----- -0.005 -0.839 0.476 -0.413 ----- RESID 6 (F): -1.317 -0.200 -1.299 1.751 0.196 -0.057 RESID 7 (E): -2.571 -0.158 -1.374 0.392 -1.392 0.371 RESID 8 (L): -0.813 -0.043 -0.892 0.516 0.359 0.545 RESID 9 (F): -1.459 -0.039 -0.289 -0.618 -0.136 0.169 RESID 10 (F): 0.431 -0.149 ----- 0.317 -0.341 0.581 RESID 11 (M): 2.557 -0.070 0.968 0.183 0.060 1.179 RESID 12 (I): 3.074 -0.030 -0.660 0.196 -0.411 0.590 RESID 13 (N): 0.091 -0.012 -0.766 0.341 0.599 0.436 RESID 14 (T): -0.481 -0.111 -1.153 2.369 -0.313 0.565 RESID 15 (S): -0.342 -0.200 -1.364 1.012 -0.296 0.238 RESID 16 (I): -1.396 -0.154 -1.231 -0.089 -0.631 0.096 RESID 17 (L): -0.816 -0.037 -0.354 0.444 -0.704 0.096 RESID 18 (L): -2.391 0.647 -0.911 0.427 0.050 -0.040 RESID 19 (I): -0.977 -0.038 -0.434 -0.256 -0.675 -0.289 RESID 20 (F): -0.129 -0.003 -0.929 0.657 -0.524 0.964 RESID 21 (I): -2.179 0.020 -0.656 -0.163 -0.365 0.151 RESID 22 (F): 0.214 -0.015 -1.143 0.315 0.598 0.651 RESID 23 (I): -0.635 -0.150 -0.573 -0.731 -0.585 -0.025 RESID 24 (V): 0.750 -0.144 0.448 0.970 -0.410 0.916 RESID 25 (L): -1.428 0.128 -0.787 0.326 -0.054 0.607 RESID 26 (L): 1.545 -0.186 -0.899 -0.029 0.887 0.366 RESID 27 (I): -0.106 -0.306 0.115 0.012 -0.555 1.042 RESID 28 (H): -1.671 0.005 -1.117 -0.990 -1.731 0.302 RESID 29 (F): -0.776 -0.226 -0.185 0.971 -0.161 0.673 RESID 30 (E): -3.350 -0.022 -0.402 -1.485 -2.028 0.078 RESID 31 (G): 0.478 ----- -0.166 1.386 ----- 0.110 RESID 32 (W): -3.101 0.529 -0.747 -3.575 -0.408 -0.188 RESID 33 (R): 1.753 0.176 0.008 -0.188 2.168 -0.417 DATA CS_STAT_INFO N RMS: 1.858 ppm Count: 31 Average Difference: 0.764 +/- 1.722 ppm DATA CS_STAT_INFO HA RMS: 0.215 ppm Count: 33 Average Difference: 0.038 +/- 0.215 ppm DATA CS_STAT_INFO C RMS: 0.816 ppm Count: 30 Average Difference: 0.615 +/- 0.544 ppm DATA CS_STAT_INFO CA RMS: 1.057 ppm Count: 32 Average Difference: -0.108 +/- 1.068 ppm DATA CS_STAT_INFO CB RMS: 0.938 ppm Count: 31 Average Difference: 0.326 +/- 0.895 ppm DATA CS_STAT_INFO HN RMS: 0.515 ppm Count: 31 Average Difference: -0.304 +/- 0.423 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (D): N 118.854 118.854 122.337 -3.483 RESID 2 (D): HA 4.701 4.701 4.930 -0.229 RESID 2 (D): C 175.219 175.219 175.499 -0.280 RESID 2 (D): CA 53.518 53.518 55.032 -1.514 RESID 2 (D): CB 39.533 39.533 42.521 -2.988 RESID 2 (D): H 8.445 8.445 8.246 0.199 RESID 3 (S): N 114.607 114.607 118.744 -4.137 RESID 3 (S): HA 4.513 4.513 4.875 -0.362 RESID 3 (S): C 174.542 174.542 175.080 -0.538 RESID 3 (S): CA 58.447 58.447 58.126 0.321 RESID 3 (S): CB 63.931 63.931 64.174 -0.243 RESID 3 (S): H 7.993 7.993 8.552 -0.559 RESID 4 (A): N 125.695 125.695 125.895 -0.200 RESID 4 (A): HA 4.475 4.475 4.470 0.005 RESID 4 (A): CA 54.340 54.340 55.401 -1.061 RESID 4 (A): CB 16.965 16.965 16.933 0.032 RESID 4 (A): H 8.476 8.476 8.241 0.235 RESID 5 (P): HA 4.273 4.273 4.254 0.019 RESID 5 (P): C 177.273 177.273 178.527 -1.254 RESID 5 (P): CA 65.399 65.399 65.215 0.184 RESID 5 (P): CB 30.875 30.875 31.400 -0.525 RESID 6 (F): N 116.345 116.345 116.934 -0.589 RESID 6 (F): HA 4.255 4.255 4.636 -0.381 RESID 6 (F): C 177.011 177.011 177.740 -0.729 RESID 6 (F): CA 61.203 61.203 61.303 -0.100 RESID 6 (F): CB 38.703 38.703 38.735 -0.032 RESID 6 (F): H 7.769 7.769 8.449 -0.680 RESID 7 (E): N 118.531 118.531 119.409 -0.878 RESID 7 (E): HA 3.972 3.972 4.164 -0.192 RESID 7 (E): C 177.743 177.743 178.907 -1.164 RESID 7 (E): CA 59.818 59.818 59.250 0.568 RESID 7 (E): CB 28.080 28.080 29.691 -1.611 RESID 7 (E): H 8.334 8.334 7.677 0.657 RESID 8 (L): N 119.001 119.001 121.414 -2.413 RESID 8 (L): HA 4.112 4.112 4.029 0.083 RESID 8 (L): C 177.995 177.995 178.699 -0.704 RESID 8 (L): CA 58.093 58.093 57.886 0.207 RESID 8 (L): CB 41.424 41.424 41.478 -0.054 RESID 8 (L): H 8.254 8.254 7.604 0.650 RESID 9 (F): N 118.536 118.536 118.368 0.168 RESID 9 (F): HA 4.071 4.071 4.093 -0.022 RESID 9 (F): C 177.219 177.219 178.010 -0.791 RESID 9 (F): CA 61.496 61.496 61.896 -0.400 RESID 9 (F): CB 38.768 38.768 38.683 0.085 RESID 9 (F): H 8.148 8.148 7.722 0.426 RESID 10 (F): N 119.124 119.124 119.866 -0.742 RESID 10 (F): HA 4.067 4.067 4.379 -0.312 RESID 10 (F): CA 61.545 61.545 61.114 0.431 RESID 10 (F): CB 38.850 38.850 39.477 -0.627 RESID 10 (F): H 8.572 8.572 8.314 0.258 RESID 11 (M): N 120.911 120.911 119.231 1.680 RESID 11 (M): HA 4.019 4.019 4.293 -0.274 RESID 11 (M): C 178.246 178.246 177.653 0.593 RESID 11 (M): CA 59.255 59.255 58.024 1.231 RESID 11 (M): CB 32.680 32.680 32.245 0.435 RESID 11 (M): H 8.555 8.555 7.759 0.796 RESID 12 (I): N 120.842 120.842 116.966 3.876 RESID 12 (I): HA 3.560 3.560 3.724 -0.164 RESID 12 (I): C 176.760 176.760 177.398 -0.638 RESID 12 (I): CA 65.194 65.194 64.808 0.386 RESID 12 (I): CB 37.587 37.587 38.194 -0.607 RESID 12 (I): H 8.536 8.536 8.604 -0.068 RESID 13 (N): N 117.647 117.647 118.371 -0.724 RESID 13 (N): HA 4.144 4.144 4.291 -0.147 RESID 13 (N): C 176.858 176.858 177.471 -0.613 RESID 13 (N): CA 57.064 57.064 56.886 0.178 RESID 13 (N): CB 38.939 38.939 38.610 0.329 RESID 13 (N): H 8.097 8.097 7.978 0.119 RESID 14 (T): N 114.513 114.513 113.624 0.889 RESID 14 (T): HA 3.651 3.651 3.910 -0.259 RESID 14 (T): C 175.252 175.252 176.711 -1.459 RESID 14 (T): CA 67.551 67.551 65.728 1.823 RESID 14 (T): CB 67.810 67.810 68.543 -0.733 RESID 14 (T): H 8.018 8.018 7.541 0.477 RESID 15 (S): N 117.295 117.295 117.413 -0.118 RESID 15 (S): HA 3.986 3.986 4.279 -0.293 RESID 15 (S): C 174.782 174.782 176.191 -1.409 RESID 15 (S): CA 63.103 63.103 62.285 0.818 RESID 15 (S): CB 62.684 62.684 62.939 -0.255 RESID 15 (S): H 7.733 7.733 7.257 0.476 RESID 16 (I): N 120.420 120.420 121.935 -1.515 RESID 16 (I): HA 3.508 3.508 3.681 -0.173 RESID 16 (I): C 176.694 176.694 177.950 -1.256 RESID 16 (I): CA 64.887 64.887 65.198 -0.311 RESID 16 (I): CB 37.036 37.036 37.781 -0.745 RESID 16 (I): H 7.747 7.747 8.134 -0.387 RESID 17 (L): N 119.529 119.529 120.252 -0.723 RESID 17 (L): HA 4.007 4.007 4.055 -0.048 RESID 17 (L): C 178.060 178.060 178.402 -0.342 RESID 17 (L): CA 58.262 58.262 57.824 0.438 RESID 17 (L): CB 41.525 41.525 42.193 -0.667 RESID 17 (L): H 7.677 7.677 7.619 0.058 RESID 18 (L): N 117.308 117.308 120.033 -2.725 RESID 18 (L): HA 3.929 3.929 3.303 0.626 RESID 18 (L): C 178.016 178.016 178.938 -0.922 RESID 18 (L): CA 58.168 58.168 57.933 0.235 RESID 18 (L): CB 41.416 41.416 41.508 -0.092 RESID 18 (L): H 8.087 8.087 8.098 -0.011 RESID 19 (I): N 118.636 118.636 119.673 -1.037 RESID 19 (I): HA 3.626 3.626 3.670 -0.044 RESID 19 (I): C 177.131 177.131 177.685 -0.554 RESID 19 (I): CA 65.504 65.504 65.729 -0.225 RESID 19 (I): CB 37.242 37.242 37.861 -0.619 RESID 19 (I): H 8.108 8.108 8.397 -0.289 RESID 20 (F): N 119.349 119.349 119.164 0.185 RESID 20 (F): HA 4.204 4.204 4.210 -0.006 RESID 20 (F): C 176.771 176.771 178.029 -1.258 RESID 20 (F): CA 61.540 61.540 60.207 1.333 RESID 20 (F): CB 38.503 38.503 38.663 -0.160 RESID 20 (F): H 8.448 8.448 7.447 1.001 RESID 21 (I): N 118.342 118.342 120.624 -2.282 RESID 21 (I): HA 3.428 3.428 3.569 -0.141 RESID 21 (I): C 176.989 176.989 177.727 -0.738 RESID 21 (I): CA 65.547 65.547 65.883 -0.336 RESID 21 (I): CB 37.354 37.354 37.799 -0.445 RESID 21 (I): H 8.485 8.485 8.477 0.008 RESID 22 (F): N 119.166 119.166 119.053 0.113 RESID 22 (F): HA 4.207 4.207 4.227 -0.020 RESID 22 (F): C 176.880 176.880 178.174 -1.294 RESID 22 (F): CA 61.174 61.174 61.161 0.013 RESID 22 (F): CB 38.432 38.432 37.812 0.620 RESID 22 (F): H 8.576 8.576 8.025 0.551 RESID 23 (I): N 118.582 118.582 119.020 -0.438 RESID 23 (I): HA 3.552 3.552 3.703 -0.151 RESID 23 (I): C 177.284 177.284 178.022 -0.738 RESID 23 (I): CA 65.453 65.453 66.258 -0.805 RESID 23 (I): CB 37.112 37.112 37.831 -0.719 RESID 23 (I): H 8.508 8.508 8.487 0.021 RESID 24 (V): N 119.194 119.194 118.627 0.567 RESID 24 (V): HA 3.446 3.446 3.668 -0.222 RESID 24 (V): C 178.060 178.060 177.680 0.380 RESID 24 (V): CA 67.298 67.298 66.532 0.766 RESID 24 (V): CB 30.785 30.785 31.852 -1.067 RESID 24 (V): H 8.212 8.212 7.516 0.696 RESID 25 (L): N 119.253 119.253 120.843 -1.590 RESID 25 (L): HA 3.956 3.956 3.988 -0.032 RESID 25 (L): C 178.574 178.574 179.243 -0.669 RESID 25 (L): CA 58.254 58.254 57.866 0.388 RESID 25 (L): CB 41.536 41.536 41.702 -0.166 RESID 25 (L): H 8.442 8.442 8.115 0.327 RESID 26 (L): N 121.151 121.151 119.375 1.776 RESID 26 (L): HA 3.915 3.915 4.162 -0.247 RESID 26 (L): C 178.770 178.770 179.546 -0.776 RESID 26 (L): CA 58.658 58.658 58.299 0.359 RESID 26 (L): CB 41.590 41.590 40.639 0.951 RESID 26 (L): H 8.639 8.639 8.183 0.456 RESID 27 (I): N 118.583 118.583 119.022 -0.439 RESID 27 (I): HA 3.551 3.551 3.837 -0.286 RESID 27 (I): C 178.333 178.333 178.247 0.086 RESID 27 (I): CA 65.199 65.199 65.277 -0.078 RESID 27 (I): CB 37.564 37.564 37.884 -0.320 RESID 27 (I): H 8.475 8.475 7.363 1.112 RESID 28 (H): N 117.341 117.341 119.324 -1.983 RESID 28 (H): HA 4.353 4.353 4.484 -0.131 RESID 28 (H): C 176.498 176.498 177.714 -1.216 RESID 28 (H): CA 59.110 59.110 59.564 -0.454 RESID 28 (H): CB 28.024 28.024 29.805 -1.781 RESID 28 (H): H 8.415 8.415 7.929 0.486 RESID 29 (F): N 115.694 115.694 116.841 -1.147 RESID 29 (F): HA 4.337 4.337 4.635 -0.298 RESID 29 (F): C 176.924 176.924 177.178 -0.254 RESID 29 (F): CA 60.735 60.735 59.683 1.052 RESID 29 (F): CB 39.449 39.449 39.515 -0.066 RESID 29 (F): H 8.727 8.727 8.002 0.725 RESID 30 (E): N 115.099 115.099 118.647 -3.548 RESID 30 (E): HA 4.336 4.336 4.382 -0.046 RESID 30 (E): C 176.563 176.563 177.284 -0.721 RESID 30 (E): CA 55.482 55.482 57.435 -1.953 RESID 30 (E): CB 28.002 28.002 30.237 -2.235 RESID 30 (E): H 8.319 8.319 8.194 0.125 RESID 31 (G): N 107.479 107.479 107.776 -0.297 RESID 31 (G): C 173.766 173.766 173.635 0.131 RESID 31 (G): CA 45.982 45.982 44.660 1.322 RESID 31 (G): H 7.850 7.850 7.882 -0.032 RESID 32 (W): N 118.981 118.981 121.061 -2.080 RESID 32 (W): HA 4.645 4.645 4.694 -0.049 RESID 32 (W): C 175.350 175.350 174.887 0.463 RESID 32 (W): CA 56.455 56.455 57.214 -0.759 RESID 32 (W): CB 29.033 29.033 31.763 -2.730 RESID 32 (W): H 7.530 7.530 7.622 -0.092 RESID 33 (R): N 121.186 121.186 122.801 -1.615 RESID 33 (R): HA 4.273 4.273 4.049 0.224 RESID 33 (R): C 174.990 174.990 175.327 -0.337 RESID 33 (R): CA 55.581 55.581 55.424 0.157 RESID 33 (R): CB 30.661 30.661 29.868 0.793 RESID 33 (R): H 7.926 7.926 8.309 -0.383 N HA C CA CB H RESID 3 (S): -4.137 -0.362 -0.538 0.321 -0.243 -0.559 RESID 4 (A): -0.200 0.005 ----- -1.061 0.032 0.235 RESID 5 (P): ----- 0.019 -1.254 0.184 -0.525 ----- RESID 6 (F): -0.589 -0.381 -0.729 -0.100 -0.032 -0.680 RESID 7 (E): -0.878 -0.192 -1.164 0.568 -1.611 0.657 RESID 8 (L): -2.413 0.083 -0.704 0.207 -0.054 0.650 RESID 9 (F): 0.168 -0.022 -0.791 -0.400 0.085 0.426 RESID 10 (F): -0.742 -0.312 ----- 0.431 -0.627 0.258 RESID 11 (M): 1.680 -0.274 0.593 1.231 0.435 0.796 RESID 12 (I): 3.876 -0.164 -0.638 0.386 -0.607 -0.068 RESID 13 (N): -0.724 -0.147 -0.613 0.178 0.329 0.119 RESID 14 (T): 0.889 -0.259 -1.459 1.823 -0.733 0.477 RESID 15 (S): -0.118 -0.293 -1.409 0.818 -0.255 0.476 RESID 16 (I): -1.515 -0.173 -1.256 -0.311 -0.745 -0.387 RESID 17 (L): -0.723 -0.048 -0.342 0.438 -0.667 0.058 RESID 18 (L): -2.725 0.626 -0.922 0.235 -0.092 -0.011 RESID 19 (I): -1.037 -0.044 -0.554 -0.225 -0.619 -0.289 RESID 20 (F): 0.185 -0.006 -1.258 1.333 -0.160 1.001 RESID 21 (I): -2.282 -0.141 -0.738 -0.336 -0.445 0.008 RESID 22 (F): 0.113 -0.020 -1.294 0.013 0.620 0.551 RESID 23 (I): -0.438 -0.151 -0.738 -0.805 -0.719 0.021 RESID 24 (V): 0.567 -0.222 0.380 0.766 -1.067 0.696 RESID 25 (L): -1.590 -0.032 -0.669 0.388 -0.166 0.327 RESID 26 (L): 1.776 -0.247 -0.776 0.359 0.951 0.456 RESID 27 (I): -0.439 -0.286 0.086 -0.078 -0.320 1.112 RESID 28 (H): -1.983 -0.131 -1.216 -0.454 -1.781 0.486 RESID 29 (F): -1.147 -0.298 -0.254 1.052 -0.066 0.725 RESID 30 (E): -3.548 -0.046 -0.721 -1.953 -2.235 0.125 RESID 31 (G): -0.297 ----- 0.131 1.322 ----- -0.032 RESID 32 (W): -2.080 -0.049 0.463 -0.759 -2.730 -0.092 RESID 33 (R): -1.615 0.224 -0.337 0.157 0.793 -0.383 DATA CS_STAT_INFO N RMS: 1.830 ppm Count: 31 Average Difference: 0.821 +/- 1.662 ppm DATA CS_STAT_INFO HA RMS: 0.221 ppm Count: 33 Average Difference: 0.104 +/- 0.198 ppm DATA CS_STAT_INFO C RMS: 0.837 ppm Count: 30 Average Difference: 0.633 +/- 0.556 ppm DATA CS_STAT_INFO CA RMS: 0.815 ppm Count: 32 Average Difference: -0.132 +/- 0.817 ppm DATA CS_STAT_INFO CB RMS: 1.055 ppm Count: 31 Average Difference: 0.524 +/- 0.930 ppm DATA CS_STAT_INFO HN RMS: 0.495 ppm Count: 31 Average Difference: -0.237 +/- 0.441 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (D): N 118.854 118.854 122.135 -3.281 RESID 2 (D): HA 4.701 4.701 4.935 -0.234 RESID 2 (D): C 175.219 175.219 175.921 -0.702 RESID 2 (D): CA 53.518 53.518 54.489 -0.971 RESID 2 (D): CB 39.533 39.533 42.169 -2.636 RESID 2 (D): H 8.445 8.445 8.205 0.240 RESID 3 (S): N 114.607 114.607 118.051 -3.444 RESID 3 (S): HA 4.513 4.513 4.698 -0.185 RESID 3 (S): C 174.542 174.542 175.390 -0.848 RESID 3 (S): CA 58.447 58.447 57.800 0.647 RESID 3 (S): CB 63.931 63.931 63.969 -0.038 RESID 3 (S): H 7.993 7.993 8.618 -0.625 RESID 4 (A): N 125.695 125.695 126.916 -1.221 RESID 4 (A): HA 4.475 4.475 4.342 0.133 RESID 4 (A): CA 54.340 54.340 55.201 -0.861 RESID 4 (A): CB 16.965 16.965 16.687 0.278 RESID 4 (A): H 8.476 8.476 8.436 0.040 RESID 5 (P): HA 4.273 4.273 4.372 -0.099 RESID 5 (P): C 177.273 177.273 178.268 -0.995 RESID 5 (P): CA 65.399 65.399 65.174 0.226 RESID 5 (P): CB 30.875 30.875 31.459 -0.584 RESID 6 (F): N 116.345 116.345 118.830 -2.485 RESID 6 (F): HA 4.255 4.255 4.424 -0.169 RESID 6 (F): C 177.011 177.011 176.952 0.059 RESID 6 (F): CA 61.203 61.203 60.718 0.485 RESID 6 (F): CB 38.703 38.703 39.472 -0.769 RESID 6 (F): H 7.769 7.769 8.190 -0.421 RESID 7 (E): N 118.531 118.531 119.933 -1.402 RESID 7 (E): HA 3.972 3.972 4.178 -0.206 RESID 7 (E): C 177.743 177.743 179.366 -1.623 RESID 7 (E): CA 59.818 59.818 59.512 0.306 RESID 7 (E): CB 28.080 28.080 29.470 -1.390 RESID 7 (E): H 8.334 8.334 7.910 0.424 RESID 8 (L): N 119.001 119.001 119.352 -0.351 RESID 8 (L): HA 4.112 4.112 4.127 -0.015 RESID 8 (L): C 177.995 177.995 178.938 -0.943 RESID 8 (L): CA 58.093 58.093 57.587 0.506 RESID 8 (L): CB 41.424 41.424 40.991 0.433 RESID 8 (L): H 8.254 8.254 7.595 0.659 RESID 9 (F): N 118.536 118.536 119.690 -1.154 RESID 9 (F): HA 4.071 4.071 3.987 0.084 RESID 9 (F): C 177.219 177.219 177.232 -0.013 RESID 9 (F): CA 61.496 61.496 61.862 -0.366 RESID 9 (F): CB 38.768 38.768 38.753 0.015 RESID 9 (F): H 8.148 8.148 7.580 0.568 RESID 10 (F): N 119.124 119.124 118.579 0.545 RESID 10 (F): HA 4.067 4.067 4.338 -0.271 RESID 10 (F): CA 61.545 61.545 61.004 0.541 RESID 10 (F): CB 38.850 38.850 39.322 -0.472 RESID 10 (F): H 8.572 8.572 7.811 0.761 RESID 11 (M): N 120.911 120.911 118.273 2.638 RESID 11 (M): HA 4.019 4.019 4.119 -0.100 RESID 11 (M): C 178.246 178.246 177.190 1.056 RESID 11 (M): CA 59.255 59.255 58.734 0.521 RESID 11 (M): CB 32.680 32.680 32.658 0.022 RESID 11 (M): H 8.555 8.555 7.361 1.194 RESID 12 (I): N 120.842 120.842 118.099 2.743 RESID 12 (I): HA 3.560 3.560 3.554 0.006 RESID 12 (I): C 176.760 176.760 177.132 -0.372 RESID 12 (I): CA 65.194 65.194 64.999 0.195 RESID 12 (I): CB 37.587 37.587 37.954 -0.367 RESID 12 (I): H 8.536 8.536 7.862 0.674 RESID 13 (N): N 117.647 117.647 117.484 0.163 RESID 13 (N): HA 4.144 4.144 4.147 -0.003 RESID 13 (N): C 176.858 176.858 177.529 -0.671 RESID 13 (N): CA 57.064 57.064 56.442 0.622 RESID 13 (N): CB 38.939 38.939 38.629 0.310 RESID 13 (N): H 8.097 8.097 7.480 0.617 RESID 14 (T): N 114.513 114.513 113.698 0.815 RESID 14 (T): HA 3.651 3.651 3.881 -0.230 RESID 14 (T): C 175.252 175.252 176.465 -1.213 RESID 14 (T): CA 67.551 67.551 65.019 2.532 RESID 14 (T): CB 67.810 67.810 68.479 -0.669 RESID 14 (T): H 8.018 8.018 7.407 0.611 RESID 15 (S): N 117.295 117.295 117.786 -0.491 RESID 15 (S): HA 3.986 3.986 4.220 -0.234 RESID 15 (S): C 174.782 174.782 176.129 -1.347 RESID 15 (S): CA 63.103 63.103 62.244 0.859 RESID 15 (S): CB 62.684 62.684 62.912 -0.228 RESID 15 (S): H 7.733 7.733 7.528 0.205 RESID 16 (I): N 120.420 120.420 121.583 -1.163 RESID 16 (I): HA 3.508 3.508 3.701 -0.193 RESID 16 (I): C 176.694 176.694 177.783 -1.089 RESID 16 (I): CA 64.887 64.887 65.078 -0.191 RESID 16 (I): CB 37.036 37.036 37.715 -0.679 RESID 16 (I): H 7.747 7.747 7.641 0.106 RESID 17 (L): N 119.529 119.529 120.063 -0.534 RESID 17 (L): HA 4.007 4.007 3.999 0.008 RESID 17 (L): C 178.060 178.060 178.307 -0.247 RESID 17 (L): CA 58.262 58.262 57.845 0.417 RESID 17 (L): CB 41.525 41.525 42.074 -0.548 RESID 17 (L): H 7.677 7.677 7.379 0.298 RESID 18 (L): N 117.308 117.308 120.037 -2.729 RESID 18 (L): HA 3.929 3.929 3.311 0.618 RESID 18 (L): C 178.016 178.016 178.882 -0.866 RESID 18 (L): CA 58.168 58.168 57.926 0.242 RESID 18 (L): CB 41.416 41.416 41.504 -0.088 RESID 18 (L): H 8.087 8.087 8.055 0.032 RESID 19 (I): N 118.636 118.636 119.386 -0.750 RESID 19 (I): HA 3.626 3.626 3.621 0.005 RESID 19 (I): C 177.131 177.131 177.653 -0.522 RESID 19 (I): CA 65.504 65.504 65.692 -0.188 RESID 19 (I): CB 37.242 37.242 37.840 -0.598 RESID 19 (I): H 8.108 8.108 8.356 -0.248 RESID 20 (F): N 119.349 119.349 119.453 -0.104 RESID 20 (F): HA 4.204 4.204 4.118 0.086 RESID 20 (F): C 176.771 176.771 177.823 -1.052 RESID 20 (F): CA 61.540 61.540 61.696 -0.156 RESID 20 (F): CB 38.503 38.503 38.980 -0.477 RESID 20 (F): H 8.448 8.448 7.439 1.009 RESID 21 (I): N 118.342 118.342 120.437 -2.095 RESID 21 (I): HA 3.428 3.428 3.572 -0.144 RESID 21 (I): C 176.989 176.989 177.735 -0.746 RESID 21 (I): CA 65.547 65.547 65.918 -0.371 RESID 21 (I): CB 37.354 37.354 37.762 -0.408 RESID 21 (I): H 8.485 8.485 8.521 -0.036 RESID 22 (F): N 119.166 119.166 118.237 0.929 RESID 22 (F): HA 4.207 4.207 4.347 -0.140 RESID 22 (F): C 176.880 176.880 178.160 -1.280 RESID 22 (F): CA 61.174 61.174 60.033 1.141 RESID 22 (F): CB 38.432 38.432 38.146 0.286 RESID 22 (F): H 8.576 8.576 7.836 0.740 RESID 23 (I): N 118.582 118.582 120.038 -1.456 RESID 23 (I): HA 3.552 3.552 3.772 -0.220 RESID 23 (I): C 177.284 177.284 177.530 -0.246 RESID 23 (I): CA 65.453 65.453 65.031 0.422 RESID 23 (I): CB 37.112 37.112 37.472 -0.360 RESID 23 (I): H 8.508 8.508 8.637 -0.129 RESID 24 (V): N 119.194 119.194 119.647 -0.453 RESID 24 (V): HA 3.446 3.446 3.653 -0.207 RESID 24 (V): C 178.060 178.060 177.624 0.436 RESID 24 (V): CA 67.298 67.298 65.980 1.318 RESID 24 (V): CB 30.785 30.785 31.454 -0.669 RESID 24 (V): H 8.212 8.212 7.709 0.503 RESID 25 (L): N 119.253 119.253 119.806 -0.553 RESID 25 (L): HA 3.956 3.956 3.951 0.005 RESID 25 (L): C 178.574 178.574 179.279 -0.705 RESID 25 (L): CA 58.254 58.254 57.901 0.353 RESID 25 (L): CB 41.536 41.536 41.420 0.116 RESID 25 (L): H 8.442 8.442 7.539 0.903 RESID 26 (L): N 121.151 121.151 119.617 1.534 RESID 26 (L): HA 3.915 3.915 4.071 -0.156 RESID 26 (L): C 178.770 178.770 179.557 -0.787 RESID 26 (L): CA 58.658 58.658 58.509 0.149 RESID 26 (L): CB 41.590 41.590 40.624 0.966 RESID 26 (L): H 8.639 8.639 7.502 1.137 RESID 27 (I): N 118.583 118.583 118.742 -0.159 RESID 27 (I): HA 3.551 3.551 3.572 -0.021 RESID 27 (I): C 178.333 178.333 178.025 0.308 RESID 27 (I): CA 65.199 65.199 65.388 -0.189 RESID 27 (I): CB 37.564 37.564 37.552 0.012 RESID 27 (I): H 8.475 8.475 7.440 1.035 RESID 28 (H): N 117.341 117.341 118.855 -1.514 RESID 28 (H): HA 4.353 4.353 4.246 0.107 RESID 28 (H): C 176.498 176.498 177.615 -1.117 RESID 28 (H): CA 59.110 59.110 59.429 -0.319 RESID 28 (H): CB 28.024 28.024 29.544 -1.520 RESID 28 (H): H 8.415 8.415 7.930 0.485 RESID 29 (F): N 115.694 115.694 116.364 -0.670 RESID 29 (F): HA 4.337 4.337 4.376 -0.039 RESID 29 (F): C 176.924 176.924 176.597 0.327 RESID 29 (F): CA 60.735 60.735 58.791 1.944 RESID 29 (F): CB 39.449 39.449 39.463 -0.014 RESID 29 (F): H 8.727 8.727 7.870 0.857 RESID 30 (E): N 115.099 115.099 119.418 -4.319 RESID 30 (E): HA 4.336 4.336 4.266 0.070 RESID 30 (E): C 176.563 176.563 177.735 -1.172 RESID 30 (E): CA 55.482 55.482 57.006 -1.524 RESID 30 (E): CB 28.002 28.002 29.696 -1.694 RESID 30 (E): H 8.319 8.319 8.196 0.123 RESID 31 (G): N 107.479 107.479 107.490 -0.011 RESID 31 (G): C 173.766 173.766 173.829 -0.063 RESID 31 (G): CA 45.982 45.982 44.567 1.415 RESID 31 (G): H 7.850 7.850 7.754 0.096 RESID 32 (W): N 118.981 118.981 121.889 -2.908 RESID 32 (W): HA 4.645 4.645 4.831 -0.186 RESID 32 (W): C 175.350 175.350 175.370 -0.020 RESID 32 (W): CA 56.455 56.455 56.926 -0.471 RESID 32 (W): CB 29.033 29.033 30.966 -1.933 RESID 32 (W): H 7.530 7.530 7.662 -0.132 RESID 33 (R): N 121.186 121.186 118.488 2.698 RESID 33 (R): HA 4.273 4.273 4.594 -0.321 RESID 33 (R): C 174.990 174.990 175.257 -0.267 RESID 33 (R): CA 55.581 55.581 55.509 0.072 RESID 33 (R): CB 30.661 30.661 28.832 1.829 RESID 33 (R): H 7.926 7.926 8.186 -0.260 N HA C CA CB H RESID 3 (S): -3.444 -0.185 -0.848 0.647 -0.038 -0.625 RESID 4 (A): -1.221 0.133 ----- -0.861 0.278 0.040 RESID 5 (P): ----- -0.099 -0.995 0.226 -0.584 ----- RESID 6 (F): -2.485 -0.169 0.059 0.485 -0.769 -0.421 RESID 7 (E): -1.402 -0.206 -1.623 0.306 -1.390 0.424 RESID 8 (L): -0.351 -0.015 -0.943 0.506 0.433 0.659 RESID 9 (F): -1.154 0.084 -0.013 -0.366 0.015 0.568 RESID 10 (F): 0.545 -0.271 ----- 0.541 -0.472 0.761 RESID 11 (M): 2.638 -0.100 1.056 0.521 0.022 1.194 RESID 12 (I): 2.743 0.006 -0.372 0.195 -0.367 0.674 RESID 13 (N): 0.163 -0.003 -0.671 0.622 0.310 0.617 RESID 14 (T): 0.815 -0.230 -1.213 2.532 -0.669 0.611 RESID 15 (S): -0.491 -0.234 -1.347 0.859 -0.228 0.205 RESID 16 (I): -1.163 -0.193 -1.089 -0.191 -0.679 0.106 RESID 17 (L): -0.534 0.008 -0.247 0.417 -0.548 0.298 RESID 18 (L): -2.729 0.618 -0.866 0.242 -0.088 0.032 RESID 19 (I): -0.750 0.005 -0.522 -0.188 -0.598 -0.248 RESID 20 (F): -0.104 0.086 -1.052 -0.156 -0.477 1.009 RESID 21 (I): -2.095 -0.144 -0.746 -0.371 -0.408 -0.036 RESID 22 (F): 0.929 -0.140 -1.280 1.141 0.286 0.740 RESID 23 (I): -1.456 -0.220 -0.246 0.422 -0.360 -0.129 RESID 24 (V): -0.453 -0.207 0.436 1.318 -0.669 0.503 RESID 25 (L): -0.553 0.005 -0.705 0.353 0.116 0.903 RESID 26 (L): 1.534 -0.156 -0.787 0.149 0.966 1.137 RESID 27 (I): -0.159 -0.021 0.308 -0.189 0.012 1.035 RESID 28 (H): -1.514 0.107 -1.117 -0.319 -1.520 0.485 RESID 29 (F): -0.670 -0.039 0.327 1.944 -0.014 0.857 RESID 30 (E): -4.319 0.070 -1.172 -1.524 -1.694 0.123 RESID 31 (G): -0.011 ----- -0.063 1.415 ----- 0.096 RESID 32 (W): -2.908 -0.186 -0.020 -0.471 -1.933 -0.132 RESID 33 (R): 2.698 -0.321 -0.267 0.072 1.829 -0.260 DATA CS_STAT_INFO N RMS: 1.853 ppm Count: 31 Average Difference: 0.683 +/- 1.751 ppm DATA CS_STAT_INFO HA RMS: 0.187 ppm Count: 33 Average Difference: 0.069 +/- 0.176 ppm DATA CS_STAT_INFO C RMS: 0.828 ppm Count: 30 Average Difference: 0.557 +/- 0.622 ppm DATA CS_STAT_INFO CA RMS: 0.853 ppm Count: 32 Average Difference: -0.291 +/- 0.815 ppm DATA CS_STAT_INFO CB RMS: 0.923 ppm Count: 31 Average Difference: 0.383 +/- 0.854 ppm DATA CS_STAT_INFO HN RMS: 0.598 ppm Count: 31 Average Difference: -0.370 +/- 0.477 ppm