For BMRB entry 19300: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (C): N 120.737 120.737 119.244 1.493 RESID 2 (C): HA 4.824 4.824 4.568 0.256 RESID 2 (C): H 8.701 8.701 8.366 0.335 RESID 3 (R): N 120.701 120.701 122.620 -1.919 RESID 3 (R): HA 4.378 4.378 4.730 -0.352 RESID 3 (R): CA 58.154 58.154 55.181 2.973 RESID 3 (R): CB 31.725 31.725 32.331 -0.606 RESID 3 (R): H 8.970 8.970 8.299 0.671 RESID 4 (Y): N 122.006 122.006 119.728 2.278 RESID 4 (Y): HA 4.290 4.290 4.672 -0.382 RESID 4 (Y): CA 56.336 56.336 55.284 1.052 RESID 4 (Y): CB 39.097 39.097 39.064 0.033 RESID 4 (Y): H 8.190 8.190 7.996 0.194 RESID 5 (W): HA 3.614 3.614 4.192 -0.578 RESID 5 (W): CA 59.486 59.486 58.320 1.166 RESID 5 (W): CB 28.660 28.660 28.971 -0.311 RESID 6 (L): N 121.148 121.148 119.903 1.245 RESID 6 (L): HA 2.960 2.960 3.065 -0.105 RESID 6 (L): CA 57.019 57.019 54.962 2.057 RESID 6 (L): CB 38.251 38.251 38.873 -0.622 RESID 6 (L): H 8.701 8.701 8.493 0.208 RESID 7 (G): N 110.200 110.200 105.414 4.786 RESID 7 (G): CA 44.810 44.810 44.965 -0.155 RESID 7 (G): H 8.947 8.947 7.780 1.167 RESID 8 (G): N 110.973 110.973 107.931 3.042 RESID 8 (G): CA 46.602 46.602 44.391 2.211 RESID 8 (G): H 8.699 8.699 8.057 0.642 RESID 9 (C): N 117.019 117.019 118.360 -1.341 RESID 9 (C): HA 5.212 5.212 4.680 0.532 RESID 9 (C): CA 55.180 55.180 57.503 -2.323 RESID 9 (C): CB 44.919 44.919 28.562 16.357 RESID 9 (C): H 8.407 8.407 8.286 0.121 RESID 10 (S): N 116.524 116.524 115.234 1.290 RESID 10 (S): HA 4.384 4.384 4.467 -0.083 RESID 10 (S): CA 59.172 59.172 58.141 1.031 RESID 10 (S): CB 63.793 63.793 64.756 -0.963 RESID 10 (S): H 8.180 8.180 8.126 0.054 RESID 11 (A): N 124.635 124.635 124.885 -0.250 RESID 11 (A): HA 4.459 4.459 4.305 0.154 RESID 11 (A): CA 52.665 52.665 53.909 -1.244 RESID 11 (A): CB 18.186 18.186 18.791 -0.605 RESID 11 (A): H 8.648 8.648 8.480 0.168 RESID 12 (G): N 106.219 106.219 105.483 0.736 RESID 12 (G): CA 45.331 45.331 45.099 0.232 RESID 12 (G): H 8.060 8.060 8.291 -0.231 RESID 13 (Q): N 121.578 121.578 120.093 1.485 RESID 13 (Q): HA 4.311 4.311 4.718 -0.407 RESID 13 (Q): CA 56.154 56.154 55.195 0.959 RESID 13 (Q): CB 28.679 28.679 31.623 -2.945 RESID 13 (Q): H 8.394 8.394 7.299 1.095 RESID 14 (T): N 115.982 115.982 113.239 2.743 RESID 14 (T): HA 4.359 4.359 4.605 -0.246 RESID 14 (T): CA 61.622 61.622 60.992 0.630 RESID 14 (T): CB 70.762 70.762 71.887 -1.125 RESID 14 (T): H 8.310 8.310 8.277 0.033 RESID 15 (C): N 123.244 123.244 120.097 3.147 RESID 15 (C): HA 5.058 5.058 4.882 0.176 RESID 15 (C): CA 54.875 54.875 58.399 -3.524 RESID 15 (C): CB 41.213 41.213 28.446 12.767 RESID 15 (C): H 8.996 8.996 8.489 0.507 RESID 16 (C): N 121.708 121.708 122.780 -1.072 RESID 16 (C): HA 4.554 4.554 4.343 0.211 RESID 16 (C): CA 53.810 53.810 60.046 -6.236 RESID 16 (C): CB 39.668 39.668 28.041 11.627 RESID 16 (C): H 9.380 9.380 8.950 0.430 RESID 17 (K): N 117.934 117.934 121.647 -3.713 RESID 17 (K): HA 3.981 3.981 4.146 -0.165 RESID 17 (K): CA 58.334 58.334 57.825 0.509 RESID 17 (K): CB 32.515 32.515 33.123 -0.608 RESID 17 (K): H 7.931 7.931 8.706 -0.775 RESID 18 (H): N 112.381 112.381 114.610 -2.229 RESID 18 (H): HA 4.380 4.380 4.398 -0.018 RESID 18 (H): CA 54.449 54.449 57.390 -2.941 RESID 18 (H): CB 26.835 26.835 29.468 -2.633 RESID 18 (H): H 8.601 8.601 8.846 -0.245 RESID 19 (L): N 119.252 119.252 116.726 2.526 RESID 19 (L): HA 5.299 5.299 5.505 -0.206 RESID 19 (L): CA 54.023 54.023 53.619 0.404 RESID 19 (L): CB 45.355 45.355 47.035 -1.680 RESID 19 (L): H 8.094 8.094 7.459 0.635 RESID 20 (V): N 116.729 116.729 113.043 3.686 RESID 20 (V): HA 4.508 4.508 4.519 -0.011 RESID 20 (V): CA 59.261 59.261 59.553 -0.292 RESID 20 (V): CB 35.903 35.903 35.540 0.363 RESID 20 (V): H 9.548 9.548 8.865 0.683 RESID 21 (C): N 123.437 123.437 126.149 -2.712 RESID 21 (C): HA 4.603 4.603 4.437 0.166 RESID 21 (C): CA 55.401 55.401 58.393 -2.992 RESID 21 (C): CB 39.360 39.360 25.018 14.342 RESID 21 (C): H 8.936 8.936 8.916 0.020 RESID 22 (S): N 124.898 124.898 123.863 1.035 RESID 22 (S): HA 4.458 4.458 4.363 0.095 RESID 22 (S): CA 57.364 57.364 57.787 -0.423 RESID 22 (S): CB 63.430 63.430 63.395 0.035 RESID 22 (S): H 8.349 8.349 8.126 0.223 RESID 23 (R): N 132.391 132.391 127.955 4.436 RESID 23 (R): HA 4.002 4.002 4.081 -0.079 RESID 23 (R): CA 58.531 58.531 58.528 0.003 RESID 23 (R): CB 29.601 29.601 30.043 -0.442 RESID 23 (R): H 9.009 9.009 8.450 0.559 RESID 24 (R): N 117.241 117.241 117.087 0.154 RESID 24 (R): HA 3.924 3.924 4.180 -0.256 RESID 24 (R): CA 57.748 57.748 57.546 0.202 RESID 24 (R): CB 30.406 30.406 29.953 0.453 RESID 24 (R): H 7.945 7.945 8.026 -0.081 RESID 25 (H): N 111.143 111.143 115.042 -3.899 RESID 25 (H): HA 4.229 4.229 4.060 0.169 RESID 25 (H): CA 54.951 54.951 56.579 -1.628 RESID 25 (H): CB 27.979 27.979 30.046 -2.067 RESID 25 (H): H 7.326 7.326 7.410 -0.084 RESID 26 (G): N 106.585 106.585 106.313 0.272 RESID 26 (G): CA 46.592 46.592 44.909 1.683 RESID 26 (G): H 8.257 8.257 8.218 0.039 RESID 27 (W): N 114.076 114.076 117.011 -2.935 RESID 27 (W): HA 5.585 5.585 5.028 0.557 RESID 27 (W): CA 54.798 54.798 54.676 0.122 RESID 27 (W): CB 30.816 30.816 29.725 1.091 RESID 27 (W): H 6.816 6.816 7.081 -0.265 RESID 28 (C): N 120.417 120.417 121.869 -1.452 RESID 28 (C): HA 5.028 5.028 5.011 0.017 RESID 28 (C): CA 56.147 56.147 59.837 -3.690 RESID 28 (C): CB 41.586 41.586 25.547 16.039 RESID 28 (C): H 8.856 8.856 9.110 -0.254 RESID 29 (V): N 117.638 117.638 117.509 0.129 RESID 29 (V): HA 4.928 4.928 4.928 0.000 RESID 29 (V): CA 59.347 59.347 59.542 -0.195 RESID 29 (V): CB 35.527 35.527 34.997 0.530 RESID 29 (V): H 9.648 9.648 8.963 0.685 RESID 30 (W): N 120.857 120.857 121.489 -0.632 RESID 30 (W): HA 4.894 4.894 4.684 0.210 RESID 30 (W): CA 58.193 58.193 56.605 1.589 RESID 30 (W): CB 29.880 29.880 29.490 0.390 RESID 30 (W): H 7.875 7.875 8.755 -0.880 RESID 31 (D): N 122.575 122.575 125.353 -2.778 RESID 31 (D): HA 4.524 4.524 4.695 -0.171 RESID 31 (D): CA 54.155 54.155 55.506 -1.351 RESID 31 (D): CB 40.532 40.532 41.062 -0.530 RESID 31 (D): H 8.813 8.813 8.394 0.419 RESID 32 (G): CA 45.732 45.732 45.949 -0.217 RESID 32 (G): H 8.070 8.070 9.025 -0.955 RESID 33 (T): N 113.474 113.474 115.898 -2.424 RESID 33 (T): HA 4.311 4.311 4.552 -0.241 RESID 33 (T): CA 62.204 62.204 62.561 -0.357 RESID 33 (T): CB 70.173 70.173 70.321 -0.148 RESID 33 (T): H 8.040 8.040 7.875 0.165 RESID 34 (F): N 121.941 121.941 122.953 -1.012 RESID 34 (F): HA 4.570 4.570 4.563 0.007 RESID 34 (F): CA 57.902 57.902 57.381 0.521 RESID 34 (F): CB 39.674 39.674 39.016 0.658 RESID 34 (F): H 8.282 8.282 8.204 0.078 N HA C CA CB H RESID 3 (R): -1.919 -0.352 ----- 2.973 -0.606 0.671 RESID 4 (Y): 2.278 -0.382 ----- 1.052 0.033 0.194 RESID 5 (W): ----- -0.578 ----- 1.166 -0.311 ----- RESID 6 (L): 1.245 -0.105 ----- 2.057 -0.622 0.208 RESID 7 (G): 4.786 ----- ----- -0.155 ----- 1.167 RESID 8 (G): 3.042 ----- ----- 2.211 ----- 0.642 RESID 9 (C): -1.341 0.532 ----- -2.323 16.357 0.121 RESID 10 (S): 1.290 -0.083 ----- 1.031 -0.963 0.054 RESID 11 (A): -0.250 0.154 ----- -1.244 -0.605 0.168 RESID 12 (G): 0.736 ----- ----- 0.232 ----- -0.231 RESID 13 (Q): 1.485 -0.407 ----- 0.959 -2.945 1.095 RESID 14 (T): 2.743 -0.246 ----- 0.630 -1.125 0.033 RESID 15 (C): 3.147 0.176 ----- -3.524 12.767 0.507 RESID 16 (C): -1.072 0.211 ----- -6.236 11.627 0.430 RESID 17 (K): -3.713 -0.165 ----- 0.509 -0.608 -0.775 RESID 18 (H): -2.229 -0.018 ----- -2.941 -2.633 -0.245 RESID 19 (L): 2.526 -0.206 ----- 0.404 -1.680 0.635 RESID 20 (V): 3.686 -0.011 ----- -0.292 0.363 0.683 RESID 21 (C): -2.712 0.166 ----- -2.992 14.342 0.020 RESID 22 (S): 1.035 0.095 ----- -0.423 0.035 0.223 RESID 23 (R): 4.436 -0.079 ----- 0.003 -0.442 0.559 RESID 24 (R): 0.154 -0.256 ----- 0.202 0.453 -0.081 RESID 25 (H): -3.899 0.169 ----- -1.628 -2.067 -0.084 RESID 26 (G): 0.272 ----- ----- 1.683 ----- 0.039 RESID 27 (W): -2.935 0.557 ----- 0.122 1.091 -0.265 RESID 28 (C): -1.452 0.017 ----- -3.690 16.039 -0.254 RESID 29 (V): 0.129 0.000 ----- -0.195 0.530 0.685 RESID 30 (W): -0.632 0.210 ----- 1.589 0.390 -0.880 RESID 31 (D): -2.778 -0.171 ----- -1.351 -0.530 0.419 RESID 32 (G): ----- ----- ----- -0.217 ----- -0.955 RESID 33 (T): -2.424 -0.241 ----- -0.357 -0.148 0.165 RESID 34 (F): -1.012 0.007 ----- 0.521 0.658 0.078 DATA CS_STAT_INFO N RMS: 2.393 ppm Count: 31 Average Difference: -0.197 +/- 2.424 ppm DATA CS_STAT_INFO HA RMS: 0.272 ppm Count: 38 Average Difference: -0.009 +/- 0.276 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.964 ppm Count: 32 Average Difference: 0.320 +/- 1.969 ppm DATA CS_STAT_INFO CB RMS: 6.260 ppm Count: 27 Average Difference: -2.200 +/- 5.972 ppm DATA CS_STAT_INFO HN RMS: 0.517 ppm Count: 32 Average Difference: -0.168 +/- 0.497 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (C): N 120.737 120.737 119.985 0.752 RESID 2 (C): HA 4.824 4.824 4.583 0.241 RESID 2 (C): H 8.701 8.701 8.388 0.313 RESID 3 (R): N 120.701 120.701 122.631 -1.930 RESID 3 (R): HA 4.378 4.378 4.720 -0.342 RESID 3 (R): CA 58.154 58.154 55.179 2.975 RESID 3 (R): CB 31.725 31.725 32.268 -0.543 RESID 3 (R): H 8.970 8.970 8.290 0.680 RESID 4 (Y): N 122.006 122.006 119.774 2.232 RESID 4 (Y): HA 4.290 4.290 4.665 -0.375 RESID 4 (Y): CA 56.336 56.336 55.280 1.056 RESID 4 (Y): CB 39.097 39.097 39.060 0.037 RESID 4 (Y): H 8.190 8.190 7.998 0.192 RESID 5 (W): HA 3.614 3.614 4.190 -0.576 RESID 5 (W): CA 59.486 59.486 58.325 1.161 RESID 5 (W): CB 28.660 28.660 28.971 -0.311 RESID 6 (L): N 121.148 121.148 120.791 0.357 RESID 6 (L): HA 2.960 2.960 3.045 -0.085 RESID 6 (L): CA 57.019 57.019 54.742 2.277 RESID 6 (L): CB 38.251 38.251 39.069 -0.818 RESID 6 (L): H 8.701 8.701 8.588 0.113 RESID 7 (G): N 110.200 110.200 107.550 2.650 RESID 7 (G): CA 44.810 44.810 45.298 -0.488 RESID 7 (G): H 8.947 8.947 7.966 0.981 RESID 8 (G): N 110.973 110.973 106.913 4.060 RESID 8 (G): CA 46.602 46.602 44.440 2.162 RESID 8 (G): H 8.699 8.699 7.980 0.719 RESID 9 (C): N 117.019 117.019 117.980 -0.961 RESID 9 (C): HA 5.212 5.212 4.666 0.546 RESID 9 (C): CA 55.180 55.180 57.398 -2.218 RESID 9 (C): CB 44.919 44.919 28.687 16.232 RESID 9 (C): H 8.407 8.407 8.247 0.160 RESID 10 (S): N 116.524 116.524 115.098 1.426 RESID 10 (S): HA 4.384 4.384 4.449 -0.065 RESID 10 (S): CA 59.172 59.172 58.450 0.722 RESID 10 (S): CB 63.793 63.793 64.675 -0.882 RESID 10 (S): H 8.180 8.180 8.151 0.029 RESID 11 (A): N 124.635 124.635 124.222 0.413 RESID 11 (A): HA 4.459 4.459 4.325 0.134 RESID 11 (A): CA 52.665 52.665 53.802 -1.137 RESID 11 (A): CB 18.186 18.186 18.621 -0.435 RESID 11 (A): H 8.648 8.648 8.458 0.190 RESID 12 (G): N 106.219 106.219 105.612 0.607 RESID 12 (G): CA 45.331 45.331 44.847 0.484 RESID 12 (G): H 8.060 8.060 7.969 0.091 RESID 13 (Q): N 121.578 121.578 119.990 1.588 RESID 13 (Q): HA 4.311 4.311 4.728 -0.417 RESID 13 (Q): CA 56.154 56.154 55.141 1.013 RESID 13 (Q): CB 28.679 28.679 31.403 -2.724 RESID 13 (Q): H 8.394 8.394 7.320 1.074 RESID 14 (T): N 115.982 115.982 113.192 2.790 RESID 14 (T): HA 4.359 4.359 4.640 -0.281 RESID 14 (T): CA 61.622 61.622 61.076 0.546 RESID 14 (T): CB 70.762 70.762 71.885 -1.123 RESID 14 (T): H 8.310 8.310 8.317 -0.007 RESID 15 (C): N 123.244 123.244 119.864 3.380 RESID 15 (C): HA 5.058 5.058 4.839 0.219 RESID 15 (C): CA 54.875 54.875 58.522 -3.647 RESID 15 (C): CB 41.213 41.213 29.022 12.191 RESID 15 (C): H 8.996 8.996 8.527 0.469 RESID 16 (C): N 121.708 121.708 122.769 -1.061 RESID 16 (C): HA 4.554 4.554 4.302 0.252 RESID 16 (C): CA 53.810 53.810 59.951 -6.141 RESID 16 (C): CB 39.668 39.668 28.028 11.640 RESID 16 (C): H 9.380 9.380 8.925 0.455 RESID 17 (K): N 117.934 117.934 121.459 -3.525 RESID 17 (K): HA 3.981 3.981 4.006 -0.025 RESID 17 (K): CA 58.334 58.334 57.703 0.631 RESID 17 (K): CB 32.515 32.515 32.810 -0.296 RESID 17 (K): H 7.931 7.931 8.577 -0.646 RESID 18 (H): N 112.381 112.381 113.130 -0.749 RESID 18 (H): HA 4.380 4.380 4.363 0.017 RESID 18 (H): CA 54.449 54.449 57.081 -2.632 RESID 18 (H): CB 26.835 26.835 28.684 -1.849 RESID 18 (H): H 8.601 8.601 8.714 -0.113 RESID 19 (L): N 119.252 119.252 117.181 2.071 RESID 19 (L): HA 5.299 5.299 5.490 -0.191 RESID 19 (L): CA 54.023 54.023 53.611 0.412 RESID 19 (L): CB 45.355 45.355 47.010 -1.655 RESID 19 (L): H 8.094 8.094 7.402 0.692 RESID 20 (V): N 116.729 116.729 113.108 3.621 RESID 20 (V): HA 4.508 4.508 4.496 0.012 RESID 20 (V): CA 59.261 59.261 59.767 -0.505 RESID 20 (V): CB 35.903 35.903 35.680 0.223 RESID 20 (V): H 9.548 9.548 8.779 0.769 RESID 21 (C): N 123.437 123.437 125.772 -2.335 RESID 21 (C): HA 4.603 4.603 4.501 0.102 RESID 21 (C): CA 55.401 55.401 58.692 -3.291 RESID 21 (C): CB 39.360 39.360 25.085 14.275 RESID 21 (C): H 8.936 8.936 8.855 0.081 RESID 22 (S): N 124.898 124.898 122.758 2.140 RESID 22 (S): HA 4.458 4.458 4.365 0.093 RESID 22 (S): CA 57.364 57.364 57.709 -0.345 RESID 22 (S): CB 63.430 63.430 63.189 0.241 RESID 22 (S): H 8.349 8.349 8.092 0.257 RESID 23 (R): N 132.391 132.391 127.634 4.757 RESID 23 (R): HA 4.002 4.002 4.076 -0.074 RESID 23 (R): CA 58.531 58.531 58.602 -0.071 RESID 23 (R): CB 29.601 29.601 30.056 -0.455 RESID 23 (R): H 9.009 9.009 8.281 0.728 RESID 24 (R): N 117.241 117.241 117.349 -0.108 RESID 24 (R): HA 3.924 3.924 4.187 -0.263 RESID 24 (R): CA 57.748 57.748 57.451 0.297 RESID 24 (R): CB 30.406 30.406 30.415 -0.009 RESID 24 (R): H 7.945 7.945 8.009 -0.064 RESID 25 (H): N 111.143 111.143 115.581 -4.438 RESID 25 (H): HA 4.229 4.229 3.960 0.269 RESID 25 (H): CA 54.951 54.951 56.955 -2.003 RESID 25 (H): CB 27.979 27.979 30.064 -2.085 RESID 25 (H): H 7.326 7.326 7.507 -0.181 RESID 26 (G): N 106.585 106.585 106.115 0.470 RESID 26 (G): CA 46.592 46.592 44.877 1.715 RESID 26 (G): H 8.257 8.257 8.232 0.025 RESID 27 (W): N 114.076 114.076 117.038 -2.962 RESID 27 (W): HA 5.585 5.585 5.025 0.560 RESID 27 (W): CA 54.798 54.798 54.661 0.137 RESID 27 (W): CB 30.816 30.816 29.736 1.080 RESID 27 (W): H 6.816 6.816 7.058 -0.242 RESID 28 (C): N 120.417 120.417 122.072 -1.655 RESID 28 (C): HA 5.028 5.028 4.988 0.040 RESID 28 (C): CA 56.147 56.147 60.511 -4.364 RESID 28 (C): CB 41.586 41.586 25.223 16.363 RESID 28 (C): H 8.856 8.856 9.163 -0.307 RESID 29 (V): N 117.638 117.638 118.390 -0.752 RESID 29 (V): HA 4.928 4.928 4.867 0.061 RESID 29 (V): CA 59.347 59.347 58.802 0.545 RESID 29 (V): CB 35.527 35.527 34.489 1.038 RESID 29 (V): H 9.648 9.648 8.951 0.697 RESID 30 (W): N 120.857 120.857 122.011 -1.154 RESID 30 (W): HA 4.894 4.894 4.699 0.195 RESID 30 (W): CA 58.193 58.193 56.778 1.415 RESID 30 (W): CB 29.880 29.880 29.400 0.480 RESID 30 (W): H 7.875 7.875 8.718 -0.843 RESID 31 (D): N 122.575 122.575 125.091 -2.516 RESID 31 (D): HA 4.524 4.524 4.769 -0.245 RESID 31 (D): CA 54.155 54.155 55.526 -1.371 RESID 31 (D): CB 40.532 40.532 41.229 -0.697 RESID 31 (D): H 8.813 8.813 8.440 0.373 RESID 32 (G): CA 45.732 45.732 45.939 -0.207 RESID 32 (G): H 8.070 8.070 9.069 -0.999 RESID 33 (T): N 113.474 113.474 115.466 -1.992 RESID 33 (T): HA 4.311 4.311 4.534 -0.223 RESID 33 (T): CA 62.204 62.204 62.501 -0.297 RESID 33 (T): CB 70.173 70.173 70.151 0.022 RESID 33 (T): H 8.040 8.040 7.838 0.202 RESID 34 (F): N 121.941 121.941 121.712 0.229 RESID 34 (F): HA 4.570 4.570 4.532 0.038 RESID 34 (F): CA 57.902 57.902 57.708 0.194 RESID 34 (F): CB 39.674 39.674 39.140 0.534 RESID 34 (F): H 8.282 8.282 8.145 0.137 N HA C CA CB H RESID 3 (R): -1.930 -0.342 ----- 2.975 -0.543 0.680 RESID 4 (Y): 2.232 -0.375 ----- 1.056 0.037 0.192 RESID 5 (W): ----- -0.576 ----- 1.161 -0.311 ----- RESID 6 (L): 0.357 -0.085 ----- 2.277 -0.818 0.113 RESID 7 (G): 2.650 ----- ----- -0.488 ----- 0.981 RESID 8 (G): 4.060 ----- ----- 2.162 ----- 0.719 RESID 9 (C): -0.961 0.546 ----- -2.218 16.232 0.160 RESID 10 (S): 1.426 -0.065 ----- 0.722 -0.882 0.029 RESID 11 (A): 0.413 0.134 ----- -1.137 -0.435 0.190 RESID 12 (G): 0.607 ----- ----- 0.484 ----- 0.091 RESID 13 (Q): 1.588 -0.417 ----- 1.013 -2.724 1.074 RESID 14 (T): 2.790 -0.281 ----- 0.546 -1.123 -0.007 RESID 15 (C): 3.380 0.219 ----- -3.647 12.191 0.469 RESID 16 (C): -1.061 0.252 ----- -6.141 11.640 0.455 RESID 17 (K): -3.525 -0.025 ----- 0.631 -0.296 -0.646 RESID 18 (H): -0.749 0.017 ----- -2.632 -1.849 -0.113 RESID 19 (L): 2.071 -0.191 ----- 0.412 -1.655 0.692 RESID 20 (V): 3.621 0.012 ----- -0.505 0.223 0.769 RESID 21 (C): -2.335 0.102 ----- -3.291 14.275 0.081 RESID 22 (S): 2.140 0.093 ----- -0.345 0.241 0.257 RESID 23 (R): 4.757 -0.074 ----- -0.071 -0.455 0.728 RESID 24 (R): -0.108 -0.263 ----- 0.297 -0.009 -0.064 RESID 25 (H): -4.438 0.269 ----- -2.003 -2.085 -0.181 RESID 26 (G): 0.470 ----- ----- 1.715 ----- 0.025 RESID 27 (W): -2.962 0.560 ----- 0.137 1.080 -0.242 RESID 28 (C): -1.655 0.040 ----- -4.364 16.363 -0.307 RESID 29 (V): -0.752 0.061 ----- 0.545 1.038 0.697 RESID 30 (W): -1.154 0.195 ----- 1.415 0.480 -0.843 RESID 31 (D): -2.516 -0.245 ----- -1.371 -0.697 0.373 RESID 32 (G): ----- ----- ----- -0.207 ----- -0.999 RESID 33 (T): -1.992 -0.223 ----- -0.297 0.022 0.202 RESID 34 (F): 0.229 0.038 ----- 0.194 0.534 0.137 DATA CS_STAT_INFO N RMS: 2.314 ppm Count: 31 Average Difference: -0.239 +/- 2.340 ppm DATA CS_STAT_INFO HA RMS: 0.283 ppm Count: 38 Average Difference: -0.025 +/- 0.285 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.015 ppm Count: 32 Average Difference: 0.343 +/- 2.017 ppm DATA CS_STAT_INFO CB RMS: 6.218 ppm Count: 27 Average Difference: -2.240 +/- 5.911 ppm DATA CS_STAT_INFO HN RMS: 0.513 ppm Count: 32 Average Difference: -0.188 +/- 0.485 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (C): N 120.737 120.737 118.509 2.228 RESID 2 (C): HA 4.824 4.824 4.615 0.209 RESID 2 (C): H 8.701 8.701 8.271 0.430 RESID 3 (R): N 120.701 120.701 122.575 -1.874 RESID 3 (R): HA 4.378 4.378 4.730 -0.352 RESID 3 (R): CA 58.154 58.154 55.184 2.970 RESID 3 (R): CB 31.725 31.725 32.342 -0.616 RESID 3 (R): H 8.970 8.970 8.306 0.664 RESID 4 (Y): N 122.006 122.006 119.782 2.224 RESID 4 (Y): HA 4.290 4.290 4.674 -0.384 RESID 4 (Y): CA 56.336 56.336 55.299 1.037 RESID 4 (Y): CB 39.097 39.097 39.059 0.038 RESID 4 (Y): H 8.190 8.190 8.003 0.187 RESID 5 (W): HA 3.614 3.614 4.181 -0.567 RESID 5 (W): CA 59.486 59.486 58.314 1.172 RESID 5 (W): CB 28.660 28.660 28.937 -0.277 RESID 6 (L): N 121.148 121.148 120.832 0.316 RESID 6 (L): HA 2.960 2.960 3.037 -0.077 RESID 6 (L): CA 57.019 57.019 54.740 2.279 RESID 6 (L): CB 38.251 38.251 39.077 -0.826 RESID 6 (L): H 8.701 8.701 8.596 0.105 RESID 7 (G): N 110.200 110.200 106.601 3.599 RESID 7 (G): CA 44.810 44.810 45.323 -0.513 RESID 7 (G): H 8.947 8.947 8.060 0.887 RESID 8 (G): N 110.973 110.973 105.746 5.227 RESID 8 (G): CA 46.602 46.602 44.352 2.250 RESID 8 (G): H 8.699 8.699 7.861 0.838 RESID 9 (C): N 117.019 117.019 118.344 -1.325 RESID 9 (C): HA 5.212 5.212 4.644 0.568 RESID 9 (C): CA 55.180 55.180 57.442 -2.262 RESID 9 (C): CB 44.919 44.919 29.855 15.064 RESID 9 (C): H 8.407 8.407 8.160 0.247 RESID 10 (S): N 116.524 116.524 115.268 1.256 RESID 10 (S): HA 4.384 4.384 4.467 -0.083 RESID 10 (S): CA 59.172 59.172 58.077 1.095 RESID 10 (S): CB 63.793 63.793 64.656 -0.863 RESID 10 (S): H 8.180 8.180 8.114 0.066 RESID 11 (A): N 124.635 124.635 124.820 -0.185 RESID 11 (A): HA 4.459 4.459 4.313 0.146 RESID 11 (A): CA 52.665 52.665 53.998 -1.333 RESID 11 (A): CB 18.186 18.186 18.770 -0.584 RESID 11 (A): H 8.648 8.648 8.503 0.145 RESID 12 (G): N 106.219 106.219 105.708 0.511 RESID 12 (G): CA 45.331 45.331 45.151 0.180 RESID 12 (G): H 8.060 8.060 8.389 -0.329 RESID 13 (Q): N 121.578 121.578 120.008 1.570 RESID 13 (Q): HA 4.311 4.311 4.721 -0.410 RESID 13 (Q): CA 56.154 56.154 55.212 0.942 RESID 13 (Q): CB 28.679 28.679 31.665 -2.986 RESID 13 (Q): H 8.394 8.394 7.389 1.005 RESID 14 (T): N 115.982 115.982 113.246 2.736 RESID 14 (T): HA 4.359 4.359 4.619 -0.260 RESID 14 (T): CA 61.622 61.622 61.075 0.547 RESID 14 (T): CB 70.762 70.762 71.791 -1.029 RESID 14 (T): H 8.310 8.310 8.294 0.016 RESID 15 (C): N 123.244 123.244 120.090 3.154 RESID 15 (C): HA 5.058 5.058 4.878 0.180 RESID 15 (C): CA 54.875 54.875 58.384 -3.509 RESID 15 (C): CB 41.213 41.213 28.444 12.769 RESID 15 (C): H 8.996 8.996 8.486 0.510 RESID 16 (C): N 121.708 121.708 122.774 -1.066 RESID 16 (C): HA 4.554 4.554 4.346 0.208 RESID 16 (C): CA 53.810 53.810 59.991 -6.181 RESID 16 (C): CB 39.668 39.668 28.047 11.620 RESID 16 (C): H 9.380 9.380 8.949 0.431 RESID 17 (K): N 117.934 117.934 121.516 -3.582 RESID 17 (K): HA 3.981 3.981 4.134 -0.153 RESID 17 (K): CA 58.334 58.334 57.855 0.479 RESID 17 (K): CB 32.515 32.515 33.114 -0.599 RESID 17 (K): H 7.931 7.931 8.706 -0.775 RESID 18 (H): N 112.381 112.381 114.675 -2.294 RESID 18 (H): HA 4.380 4.380 4.378 0.002 RESID 18 (H): CA 54.449 54.449 57.461 -3.012 RESID 18 (H): CB 26.835 26.835 29.431 -2.596 RESID 18 (H): H 8.601 8.601 8.839 -0.238 RESID 19 (L): N 119.252 119.252 116.763 2.489 RESID 19 (L): HA 5.299 5.299 5.461 -0.162 RESID 19 (L): CA 54.023 54.023 53.607 0.416 RESID 19 (L): CB 45.355 45.355 46.842 -1.487 RESID 19 (L): H 8.094 8.094 7.436 0.657 RESID 20 (V): N 116.729 116.729 113.089 3.640 RESID 20 (V): HA 4.508 4.508 4.491 0.017 RESID 20 (V): CA 59.261 59.261 59.808 -0.547 RESID 20 (V): CB 35.903 35.903 35.746 0.157 RESID 20 (V): H 9.548 9.548 8.733 0.815 RESID 21 (C): N 123.437 123.437 126.189 -2.752 RESID 21 (C): HA 4.603 4.603 4.463 0.140 RESID 21 (C): CA 55.401 55.401 58.553 -3.152 RESID 21 (C): CB 39.360 39.360 24.943 14.417 RESID 21 (C): H 8.936 8.936 8.935 0.001 RESID 22 (S): N 124.898 124.898 122.906 1.992 RESID 22 (S): HA 4.458 4.458 4.425 0.033 RESID 22 (S): CA 57.364 57.364 57.802 -0.438 RESID 22 (S): CB 63.430 63.430 63.254 0.176 RESID 22 (S): H 8.349 8.349 8.150 0.199 RESID 23 (R): N 132.391 132.391 127.875 4.516 RESID 23 (R): HA 4.002 4.002 4.095 -0.093 RESID 23 (R): CA 58.531 58.531 58.479 0.052 RESID 23 (R): CB 29.601 29.601 30.060 -0.459 RESID 23 (R): H 9.009 9.009 8.448 0.561 RESID 24 (R): N 117.241 117.241 116.915 0.326 RESID 24 (R): HA 3.924 3.924 4.193 -0.269 RESID 24 (R): CA 57.748 57.748 57.613 0.135 RESID 24 (R): CB 30.406 30.406 30.153 0.253 RESID 24 (R): H 7.945 7.945 8.016 -0.071 RESID 25 (H): N 111.143 111.143 115.163 -4.020 RESID 25 (H): HA 4.229 4.229 4.079 0.150 RESID 25 (H): CA 54.951 54.951 56.582 -1.631 RESID 25 (H): CB 27.979 27.979 30.072 -2.093 RESID 25 (H): H 7.326 7.326 7.432 -0.106 RESID 26 (G): N 106.585 106.585 106.395 0.190 RESID 26 (G): CA 46.592 46.592 44.919 1.673 RESID 26 (G): H 8.257 8.257 8.266 -0.009 RESID 27 (W): N 114.076 114.076 117.025 -2.949 RESID 27 (W): HA 5.585 5.585 5.031 0.554 RESID 27 (W): CA 54.798 54.798 54.694 0.104 RESID 27 (W): CB 30.816 30.816 29.724 1.093 RESID 27 (W): H 6.816 6.816 7.087 -0.271 RESID 28 (C): N 120.417 120.417 121.877 -1.460 RESID 28 (C): HA 5.028 5.028 5.011 0.017 RESID 28 (C): CA 56.147 56.147 59.830 -3.683 RESID 28 (C): CB 41.586 41.586 25.537 16.049 RESID 28 (C): H 8.856 8.856 9.112 -0.256 RESID 29 (V): N 117.638 117.638 118.231 -0.593 RESID 29 (V): HA 4.928 4.928 4.867 0.061 RESID 29 (V): CA 59.347 59.347 59.381 -0.034 RESID 29 (V): CB 35.527 35.527 34.844 0.683 RESID 29 (V): H 9.648 9.648 9.145 0.503 RESID 30 (W): N 120.857 120.857 121.637 -0.780 RESID 30 (W): HA 4.894 4.894 4.666 0.228 RESID 30 (W): CA 58.193 58.193 56.978 1.215 RESID 30 (W): CB 29.880 29.880 29.822 0.058 RESID 30 (W): H 7.875 7.875 8.800 -0.925 RESID 31 (D): N 122.575 122.575 124.249 -1.674 RESID 31 (D): HA 4.524 4.524 4.705 -0.181 RESID 31 (D): CA 54.155 54.155 54.361 -0.206 RESID 31 (D): CB 40.532 40.532 41.314 -0.782 RESID 31 (D): H 8.813 8.813 8.451 0.362 RESID 32 (G): CA 45.732 45.732 45.962 -0.230 RESID 32 (G): H 8.070 8.070 9.200 -1.130 RESID 33 (T): N 113.474 113.474 116.288 -2.814 RESID 33 (T): HA 4.311 4.311 4.555 -0.244 RESID 33 (T): CA 62.204 62.204 61.396 0.808 RESID 33 (T): CB 70.173 70.173 69.849 0.324 RESID 33 (T): H 8.040 8.040 7.964 0.076 RESID 34 (F): N 121.941 121.941 123.190 -1.249 RESID 34 (F): HA 4.570 4.570 4.596 -0.026 RESID 34 (F): CA 57.902 57.902 57.818 0.084 RESID 34 (F): CB 39.674 39.674 39.196 0.478 RESID 34 (F): H 8.282 8.282 8.225 0.057 N HA C CA CB H RESID 3 (R): -1.874 -0.352 ----- 2.970 -0.616 0.664 RESID 4 (Y): 2.224 -0.384 ----- 1.037 0.038 0.187 RESID 5 (W): ----- -0.567 ----- 1.172 -0.277 ----- RESID 6 (L): 0.316 -0.077 ----- 2.279 -0.826 0.105 RESID 7 (G): 3.599 ----- ----- -0.513 ----- 0.887 RESID 8 (G): 5.227 ----- ----- 2.250 ----- 0.838 RESID 9 (C): -1.325 0.568 ----- -2.262 15.064 0.247 RESID 10 (S): 1.256 -0.083 ----- 1.095 -0.863 0.066 RESID 11 (A): -0.185 0.146 ----- -1.333 -0.584 0.145 RESID 12 (G): 0.511 ----- ----- 0.180 ----- -0.329 RESID 13 (Q): 1.570 -0.410 ----- 0.942 -2.986 1.005 RESID 14 (T): 2.736 -0.260 ----- 0.547 -1.029 0.016 RESID 15 (C): 3.154 0.180 ----- -3.509 12.769 0.510 RESID 16 (C): -1.066 0.208 ----- -6.181 11.620 0.431 RESID 17 (K): -3.582 -0.153 ----- 0.479 -0.599 -0.775 RESID 18 (H): -2.294 0.002 ----- -3.012 -2.596 -0.238 RESID 19 (L): 2.489 -0.162 ----- 0.416 -1.487 0.657 RESID 20 (V): 3.640 0.017 ----- -0.547 0.157 0.815 RESID 21 (C): -2.752 0.140 ----- -3.152 14.417 0.001 RESID 22 (S): 1.992 0.033 ----- -0.438 0.176 0.199 RESID 23 (R): 4.516 -0.093 ----- 0.052 -0.459 0.561 RESID 24 (R): 0.326 -0.269 ----- 0.135 0.253 -0.071 RESID 25 (H): -4.020 0.150 ----- -1.631 -2.093 -0.106 RESID 26 (G): 0.190 ----- ----- 1.673 ----- -0.009 RESID 27 (W): -2.949 0.554 ----- 0.104 1.093 -0.271 RESID 28 (C): -1.460 0.017 ----- -3.683 16.049 -0.256 RESID 29 (V): -0.593 0.061 ----- -0.034 0.683 0.503 RESID 30 (W): -0.780 0.228 ----- 1.215 0.058 -0.925 RESID 31 (D): -1.674 -0.181 ----- -0.206 -0.782 0.362 RESID 32 (G): ----- ----- ----- -0.230 ----- -1.130 RESID 33 (T): -2.814 -0.244 ----- 0.808 0.324 0.076 RESID 34 (F): -1.249 -0.026 ----- 0.084 0.478 0.057 DATA CS_STAT_INFO N RMS: 2.465 ppm Count: 31 Average Difference: -0.237 +/- 2.494 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 38 Average Difference: -0.016 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.959 ppm Count: 32 Average Difference: 0.290 +/- 1.968 ppm DATA CS_STAT_INFO CB RMS: 6.144 ppm Count: 27 Average Difference: -2.147 +/- 5.866 ppm DATA CS_STAT_INFO HN RMS: 0.519 ppm Count: 32 Average Difference: -0.145 +/- 0.506 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (C): N 120.737 120.737 119.033 1.704 RESID 2 (C): HA 4.824 4.824 4.631 0.193 RESID 2 (C): H 8.701 8.701 8.364 0.337 RESID 3 (R): N 120.701 120.701 122.617 -1.916 RESID 3 (R): HA 4.378 4.378 4.727 -0.349 RESID 3 (R): CA 58.154 58.154 55.193 2.961 RESID 3 (R): CB 31.725 31.725 32.312 -0.587 RESID 3 (R): H 8.970 8.970 8.308 0.662 RESID 4 (Y): N 122.006 122.006 119.739 2.267 RESID 4 (Y): HA 4.290 4.290 4.668 -0.378 RESID 4 (Y): CA 56.336 56.336 55.275 1.061 RESID 4 (Y): CB 39.097 39.097 39.062 0.035 RESID 4 (Y): H 8.190 8.190 7.996 0.194 RESID 5 (W): HA 3.614 3.614 4.192 -0.578 RESID 5 (W): CA 59.486 59.486 58.328 1.157 RESID 5 (W): CB 28.660 28.660 28.974 -0.314 RESID 6 (L): N 121.148 121.148 120.796 0.352 RESID 6 (L): HA 2.960 2.960 3.039 -0.079 RESID 6 (L): CA 57.019 57.019 54.745 2.274 RESID 6 (L): CB 38.251 38.251 39.082 -0.831 RESID 6 (L): H 8.701 8.701 8.586 0.115 RESID 7 (G): N 110.200 110.200 106.987 3.213 RESID 7 (G): CA 44.810 44.810 45.219 -0.409 RESID 7 (G): H 8.947 8.947 7.942 1.005 RESID 8 (G): N 110.973 110.973 107.146 3.827 RESID 8 (G): CA 46.602 46.602 44.457 2.145 RESID 8 (G): H 8.699 8.699 8.120 0.579 RESID 9 (C): N 117.019 117.019 118.526 -1.507 RESID 9 (C): HA 5.212 5.212 4.667 0.545 RESID 9 (C): CA 55.180 55.180 56.870 -1.690 RESID 9 (C): CB 44.919 44.919 28.750 16.169 RESID 9 (C): H 8.407 8.407 8.160 0.247 RESID 10 (S): N 116.524 116.524 115.031 1.493 RESID 10 (S): HA 4.384 4.384 4.437 -0.053 RESID 10 (S): CA 59.172 59.172 58.438 0.734 RESID 10 (S): CB 63.793 63.793 64.515 -0.722 RESID 10 (S): H 8.180 8.180 8.138 0.042 RESID 11 (A): N 124.635 124.635 123.424 1.211 RESID 11 (A): HA 4.459 4.459 4.291 0.168 RESID 11 (A): CA 52.665 52.665 53.911 -1.246 RESID 11 (A): CB 18.186 18.186 18.605 -0.419 RESID 11 (A): H 8.648 8.648 8.448 0.200 RESID 12 (G): N 106.219 106.219 105.250 0.969 RESID 12 (G): CA 45.331 45.331 45.021 0.310 RESID 12 (G): H 8.060 8.060 8.134 -0.074 RESID 13 (Q): N 121.578 121.578 119.868 1.710 RESID 13 (Q): HA 4.311 4.311 4.661 -0.350 RESID 13 (Q): CA 56.154 56.154 55.213 0.941 RESID 13 (Q): CB 28.679 28.679 31.276 -2.597 RESID 13 (Q): H 8.394 8.394 7.352 1.042 RESID 14 (T): N 115.982 115.982 113.386 2.596 RESID 14 (T): HA 4.359 4.359 4.652 -0.293 RESID 14 (T): CA 61.622 61.622 61.124 0.498 RESID 14 (T): CB 70.762 70.762 71.636 -0.874 RESID 14 (T): H 8.310 8.310 8.293 0.017 RESID 15 (C): N 123.244 123.244 119.905 3.339 RESID 15 (C): HA 5.058 5.058 4.860 0.198 RESID 15 (C): CA 54.875 54.875 58.626 -3.751 RESID 15 (C): CB 41.213 41.213 29.039 12.174 RESID 15 (C): H 8.996 8.996 8.486 0.510 RESID 16 (C): N 121.708 121.708 122.799 -1.091 RESID 16 (C): HA 4.554 4.554 4.345 0.209 RESID 16 (C): CA 53.810 53.810 60.001 -6.191 RESID 16 (C): CB 39.668 39.668 28.058 11.610 RESID 16 (C): H 9.380 9.380 8.946 0.434 RESID 17 (K): N 117.934 117.934 121.578 -3.644 RESID 17 (K): HA 3.981 3.981 4.139 -0.158 RESID 17 (K): CA 58.334 58.334 57.869 0.465 RESID 17 (K): CB 32.515 32.515 33.123 -0.608 RESID 17 (K): H 7.931 7.931 8.710 -0.779 RESID 18 (H): N 112.381 112.381 114.560 -2.179 RESID 18 (H): HA 4.380 4.380 4.398 -0.018 RESID 18 (H): CA 54.449 54.449 57.457 -3.008 RESID 18 (H): CB 26.835 26.835 29.561 -2.725 RESID 18 (H): H 8.601 8.601 8.848 -0.247 RESID 19 (L): N 119.252 119.252 116.694 2.558 RESID 19 (L): HA 5.299 5.299 5.491 -0.192 RESID 19 (L): CA 54.023 54.023 53.609 0.414 RESID 19 (L): CB 45.355 45.355 47.015 -1.660 RESID 19 (L): H 8.094 8.094 7.456 0.638 RESID 20 (V): N 116.729 116.729 112.512 4.217 RESID 20 (V): HA 4.508 4.508 4.539 -0.031 RESID 20 (V): CA 59.261 59.261 59.452 -0.191 RESID 20 (V): CB 35.903 35.903 35.836 0.067 RESID 20 (V): H 9.548 9.548 8.788 0.760 RESID 21 (C): N 123.437 123.437 125.871 -2.434 RESID 21 (C): HA 4.603 4.603 4.469 0.134 RESID 21 (C): CA 55.401 55.401 58.452 -3.051 RESID 21 (C): CB 39.360 39.360 25.191 14.169 RESID 21 (C): H 8.936 8.936 8.823 0.113 RESID 22 (S): N 124.898 124.898 122.978 1.920 RESID 22 (S): HA 4.458 4.458 4.390 0.068 RESID 22 (S): CA 57.364 57.364 57.856 -0.492 RESID 22 (S): CB 63.430 63.430 63.039 0.391 RESID 22 (S): H 8.349 8.349 8.093 0.256 RESID 23 (R): N 132.391 132.391 127.321 5.070 RESID 23 (R): HA 4.002 4.002 4.086 -0.084 RESID 23 (R): CA 58.531 58.531 58.395 0.136 RESID 23 (R): CB 29.601 29.601 29.977 -0.376 RESID 23 (R): H 9.009 9.009 8.349 0.660 RESID 24 (R): N 117.241 117.241 117.062 0.179 RESID 24 (R): HA 3.924 3.924 4.202 -0.278 RESID 24 (R): CA 57.748 57.748 57.464 0.284 RESID 24 (R): CB 30.406 30.406 29.954 0.452 RESID 24 (R): H 7.945 7.945 8.013 -0.068 RESID 25 (H): N 111.143 111.143 115.135 -3.992 RESID 25 (H): HA 4.229 4.229 4.067 0.162 RESID 25 (H): CA 54.951 54.951 56.553 -1.602 RESID 25 (H): CB 27.979 27.979 30.057 -2.078 RESID 25 (H): H 7.326 7.326 7.421 -0.095 RESID 26 (G): N 106.585 106.585 106.327 0.258 RESID 26 (G): CA 46.592 46.592 44.905 1.687 RESID 26 (G): H 8.257 8.257 8.225 0.032 RESID 27 (W): N 114.076 114.076 117.024 -2.948 RESID 27 (W): HA 5.585 5.585 5.029 0.556 RESID 27 (W): CA 54.798 54.798 54.672 0.126 RESID 27 (W): CB 30.816 30.816 29.725 1.091 RESID 27 (W): H 6.816 6.816 7.080 -0.264 RESID 28 (C): N 120.417 120.417 121.904 -1.487 RESID 28 (C): HA 5.028 5.028 5.009 0.019 RESID 28 (C): CA 56.147 56.147 59.852 -3.705 RESID 28 (C): CB 41.586 41.586 25.544 16.042 RESID 28 (C): H 8.856 8.856 9.113 -0.257 RESID 29 (V): N 117.638 117.638 117.525 0.113 RESID 29 (V): HA 4.928 4.928 4.920 0.008 RESID 29 (V): CA 59.347 59.347 59.548 -0.201 RESID 29 (V): CB 35.527 35.527 34.996 0.531 RESID 29 (V): H 9.648 9.648 8.964 0.684 RESID 30 (W): N 120.857 120.857 121.487 -0.630 RESID 30 (W): HA 4.894 4.894 4.681 0.213 RESID 30 (W): CA 58.193 58.193 56.791 1.402 RESID 30 (W): CB 29.880 29.880 29.552 0.328 RESID 30 (W): H 7.875 7.875 8.800 -0.925 RESID 31 (D): N 122.575 122.575 125.069 -2.494 RESID 31 (D): HA 4.524 4.524 4.699 -0.175 RESID 31 (D): CA 54.155 54.155 55.379 -1.224 RESID 31 (D): CB 40.532 40.532 41.130 -0.598 RESID 31 (D): H 8.813 8.813 8.391 0.422 RESID 32 (G): CA 45.732 45.732 45.980 -0.248 RESID 32 (G): H 8.070 8.070 9.050 -0.980 RESID 33 (T): N 113.474 113.474 115.365 -1.891 RESID 33 (T): HA 4.311 4.311 4.434 -0.123 RESID 33 (T): CA 62.204 62.204 61.916 0.288 RESID 33 (T): CB 70.173 70.173 69.916 0.257 RESID 33 (T): H 8.040 8.040 7.891 0.149 RESID 34 (F): N 121.941 121.941 123.074 -1.133 RESID 34 (F): HA 4.570 4.570 4.625 -0.055 RESID 34 (F): CA 57.902 57.902 57.631 0.271 RESID 34 (F): CB 39.674 39.674 39.249 0.425 RESID 34 (F): H 8.282 8.282 8.372 -0.090 N HA C CA CB H RESID 3 (R): -1.916 -0.349 ----- 2.961 -0.587 0.662 RESID 4 (Y): 2.267 -0.378 ----- 1.061 0.035 0.194 RESID 5 (W): ----- -0.578 ----- 1.157 -0.314 ----- RESID 6 (L): 0.352 -0.079 ----- 2.274 -0.831 0.115 RESID 7 (G): 3.213 ----- ----- -0.409 ----- 1.005 RESID 8 (G): 3.827 ----- ----- 2.145 ----- 0.579 RESID 9 (C): -1.507 0.545 ----- -1.690 16.169 0.247 RESID 10 (S): 1.493 -0.053 ----- 0.734 -0.722 0.042 RESID 11 (A): 1.211 0.168 ----- -1.246 -0.419 0.200 RESID 12 (G): 0.969 ----- ----- 0.310 ----- -0.074 RESID 13 (Q): 1.710 -0.350 ----- 0.941 -2.597 1.042 RESID 14 (T): 2.596 -0.293 ----- 0.498 -0.874 0.017 RESID 15 (C): 3.339 0.198 ----- -3.751 12.174 0.510 RESID 16 (C): -1.091 0.209 ----- -6.191 11.610 0.434 RESID 17 (K): -3.644 -0.158 ----- 0.465 -0.608 -0.779 RESID 18 (H): -2.179 -0.018 ----- -3.008 -2.725 -0.247 RESID 19 (L): 2.558 -0.192 ----- 0.414 -1.660 0.638 RESID 20 (V): 4.217 -0.031 ----- -0.191 0.067 0.760 RESID 21 (C): -2.434 0.134 ----- -3.051 14.169 0.113 RESID 22 (S): 1.920 0.068 ----- -0.492 0.391 0.256 RESID 23 (R): 5.070 -0.084 ----- 0.136 -0.376 0.660 RESID 24 (R): 0.179 -0.278 ----- 0.284 0.452 -0.068 RESID 25 (H): -3.992 0.162 ----- -1.602 -2.078 -0.095 RESID 26 (G): 0.258 ----- ----- 1.687 ----- 0.032 RESID 27 (W): -2.948 0.556 ----- 0.126 1.091 -0.264 RESID 28 (C): -1.487 0.019 ----- -3.705 16.042 -0.257 RESID 29 (V): 0.113 0.008 ----- -0.201 0.531 0.684 RESID 30 (W): -0.630 0.213 ----- 1.402 0.328 -0.925 RESID 31 (D): -2.494 -0.175 ----- -1.224 -0.598 0.422 RESID 32 (G): ----- ----- ----- -0.248 ----- -0.980 RESID 33 (T): -1.891 -0.123 ----- 0.288 0.257 0.149 RESID 34 (F): -1.133 -0.055 ----- 0.271 0.425 -0.090 DATA CS_STAT_INFO N RMS: 2.422 ppm Count: 31 Average Difference: -0.311 +/- 2.441 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 38 Average Difference: -0.011 +/- 0.277 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.951 ppm Count: 32 Average Difference: 0.308 +/- 1.957 ppm DATA CS_STAT_INFO CB RMS: 6.175 ppm Count: 27 Average Difference: -2.198 +/- 5.880 ppm DATA CS_STAT_INFO HN RMS: 0.512 ppm Count: 32 Average Difference: -0.166 +/- 0.492 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (C): N 120.737 120.737 118.522 2.215 RESID 2 (C): HA 4.824 4.824 4.572 0.252 RESID 2 (C): H 8.701 8.701 8.240 0.461 RESID 3 (R): N 120.701 120.701 122.568 -1.867 RESID 3 (R): HA 4.378 4.378 4.729 -0.351 RESID 3 (R): CA 58.154 58.154 55.186 2.968 RESID 3 (R): CB 31.725 31.725 32.332 -0.607 RESID 3 (R): H 8.970 8.970 8.308 0.662 RESID 4 (Y): N 122.006 122.006 119.767 2.239 RESID 4 (Y): HA 4.290 4.290 4.680 -0.390 RESID 4 (Y): CA 56.336 56.336 55.310 1.026 RESID 4 (Y): CB 39.097 39.097 39.060 0.037 RESID 4 (Y): H 8.190 8.190 8.004 0.186 RESID 5 (W): HA 3.614 3.614 4.183 -0.569 RESID 5 (W): CA 59.486 59.486 58.323 1.163 RESID 5 (W): CB 28.660 28.660 28.964 -0.304 RESID 6 (L): N 121.148 121.148 120.756 0.392 RESID 6 (L): HA 2.960 2.960 3.044 -0.084 RESID 6 (L): CA 57.019 57.019 54.744 2.275 RESID 6 (L): CB 38.251 38.251 39.054 -0.804 RESID 6 (L): H 8.701 8.701 8.594 0.107 RESID 7 (G): N 110.200 110.200 106.586 3.614 RESID 7 (G): CA 44.810 44.810 45.339 -0.529 RESID 7 (G): H 8.947 8.947 8.022 0.925 RESID 8 (G): N 110.973 110.973 105.985 4.988 RESID 8 (G): CA 46.602 46.602 44.360 2.242 RESID 8 (G): H 8.699 8.699 7.824 0.875 RESID 9 (C): N 117.019 117.019 118.118 -1.099 RESID 9 (C): HA 5.212 5.212 4.624 0.588 RESID 9 (C): CA 55.180 55.180 57.318 -2.138 RESID 9 (C): CB 44.919 44.919 29.901 15.018 RESID 9 (C): H 8.407 8.407 8.132 0.275 RESID 10 (S): N 116.524 116.524 115.053 1.471 RESID 10 (S): HA 4.384 4.384 4.443 -0.059 RESID 10 (S): CA 59.172 59.172 58.188 0.984 RESID 10 (S): CB 63.793 63.793 64.511 -0.718 RESID 10 (S): H 8.180 8.180 8.181 -0.001 RESID 11 (A): N 124.635 124.635 123.489 1.146 RESID 11 (A): HA 4.459 4.459 4.296 0.163 RESID 11 (A): CA 52.665 52.665 53.906 -1.241 RESID 11 (A): CB 18.186 18.186 18.644 -0.458 RESID 11 (A): H 8.648 8.648 8.477 0.171 RESID 12 (G): N 106.219 106.219 104.893 1.326 RESID 12 (G): CA 45.331 45.331 45.207 0.124 RESID 12 (G): H 8.060 8.060 8.420 -0.360 RESID 13 (Q): N 121.578 121.578 119.795 1.783 RESID 13 (Q): HA 4.311 4.311 4.755 -0.444 RESID 13 (Q): CA 56.154 56.154 55.194 0.960 RESID 13 (Q): CB 28.679 28.679 31.583 -2.904 RESID 13 (Q): H 8.394 8.394 7.404 0.990 RESID 14 (T): N 115.982 115.982 113.421 2.561 RESID 14 (T): HA 4.359 4.359 4.627 -0.268 RESID 14 (T): CA 61.622 61.622 61.114 0.508 RESID 14 (T): CB 70.762 70.762 71.726 -0.964 RESID 14 (T): H 8.310 8.310 8.332 -0.022 RESID 15 (C): N 123.244 123.244 119.849 3.395 RESID 15 (C): HA 5.058 5.058 4.850 0.208 RESID 15 (C): CA 54.875 54.875 58.528 -3.653 RESID 15 (C): CB 41.213 41.213 29.054 12.159 RESID 15 (C): H 8.996 8.996 8.535 0.461 RESID 16 (C): N 121.708 121.708 122.810 -1.102 RESID 16 (C): HA 4.554 4.554 4.365 0.189 RESID 16 (C): CA 53.810 53.810 59.637 -5.827 RESID 16 (C): CB 39.668 39.668 28.086 11.582 RESID 16 (C): H 9.380 9.380 8.935 0.445 RESID 17 (K): N 117.934 117.934 121.639 -3.705 RESID 17 (K): HA 3.981 3.981 4.127 -0.146 RESID 17 (K): CA 58.334 58.334 57.903 0.431 RESID 17 (K): CB 32.515 32.515 33.161 -0.646 RESID 17 (K): H 7.931 7.931 8.703 -0.772 RESID 18 (H): N 112.381 112.381 114.548 -2.167 RESID 18 (H): HA 4.380 4.380 4.381 -0.001 RESID 18 (H): CA 54.449 54.449 57.366 -2.917 RESID 18 (H): CB 26.835 26.835 29.553 -2.718 RESID 18 (H): H 8.601 8.601 8.845 -0.244 RESID 19 (L): N 119.252 119.252 117.028 2.224 RESID 19 (L): HA 5.299 5.299 5.497 -0.198 RESID 19 (L): CA 54.023 54.023 53.556 0.467 RESID 19 (L): CB 45.355 45.355 46.840 -1.485 RESID 19 (L): H 8.094 8.094 7.479 0.615 RESID 20 (V): N 116.729 116.729 113.480 3.249 RESID 20 (V): HA 4.508 4.508 4.475 0.033 RESID 20 (V): CA 59.261 59.261 59.282 -0.021 RESID 20 (V): CB 35.903 35.903 35.438 0.465 RESID 20 (V): H 9.548 9.548 8.717 0.831 RESID 21 (C): N 123.437 123.437 125.847 -2.410 RESID 21 (C): HA 4.603 4.603 4.443 0.160 RESID 21 (C): CA 55.401 55.401 58.648 -3.247 RESID 21 (C): CB 39.360 39.360 25.130 14.230 RESID 21 (C): H 8.936 8.936 8.848 0.088 RESID 22 (S): N 124.898 124.898 122.802 2.096 RESID 22 (S): HA 4.458 4.458 4.430 0.028 RESID 22 (S): CA 57.364 57.364 57.881 -0.517 RESID 22 (S): CB 63.430 63.430 63.336 0.094 RESID 22 (S): H 8.349 8.349 8.100 0.249 RESID 23 (R): N 132.391 132.391 127.707 4.684 RESID 23 (R): HA 4.002 4.002 4.083 -0.081 RESID 23 (R): CA 58.531 58.531 58.764 -0.233 RESID 23 (R): CB 29.601 29.601 30.006 -0.405 RESID 23 (R): H 9.009 9.009 8.255 0.754 RESID 24 (R): N 117.241 117.241 117.639 -0.398 RESID 24 (R): HA 3.924 3.924 4.160 -0.236 RESID 24 (R): CA 57.748 57.748 57.582 0.166 RESID 24 (R): CB 30.406 30.406 30.365 0.041 RESID 24 (R): H 7.945 7.945 8.018 -0.073 RESID 25 (H): N 111.143 111.143 115.617 -4.474 RESID 25 (H): HA 4.229 4.229 3.930 0.299 RESID 25 (H): CA 54.951 54.951 57.191 -2.240 RESID 25 (H): CB 27.979 27.979 29.856 -1.877 RESID 25 (H): H 7.326 7.326 7.528 -0.202 RESID 26 (G): N 106.585 106.585 105.948 0.637 RESID 26 (G): CA 46.592 46.592 44.876 1.716 RESID 26 (G): H 8.257 8.257 8.252 0.005 RESID 27 (W): N 114.076 114.076 117.042 -2.966 RESID 27 (W): HA 5.585 5.585 5.028 0.557 RESID 27 (W): CA 54.798 54.798 54.686 0.112 RESID 27 (W): CB 30.816 30.816 29.739 1.077 RESID 27 (W): H 6.816 6.816 7.060 -0.244 RESID 28 (C): N 120.417 120.417 121.540 -1.123 RESID 28 (C): HA 5.028 5.028 4.936 0.092 RESID 28 (C): CA 56.147 56.147 60.053 -3.906 RESID 28 (C): CB 41.586 41.586 25.404 16.182 RESID 28 (C): H 8.856 8.856 9.132 -0.276 RESID 29 (V): N 117.638 117.638 118.498 -0.860 RESID 29 (V): HA 4.928 4.928 4.866 0.062 RESID 29 (V): CA 59.347 59.347 59.068 0.279 RESID 29 (V): CB 35.527 35.527 34.796 0.731 RESID 29 (V): H 9.648 9.648 9.024 0.624 RESID 30 (W): N 120.857 120.857 121.774 -0.917 RESID 30 (W): HA 4.894 4.894 4.674 0.220 RESID 30 (W): CA 58.193 58.193 57.292 0.901 RESID 30 (W): CB 29.880 29.880 29.698 0.182 RESID 30 (W): H 7.875 7.875 8.750 -0.875 RESID 31 (D): N 122.575 122.575 124.055 -1.480 RESID 31 (D): HA 4.524 4.524 4.689 -0.165 RESID 31 (D): CA 54.155 54.155 54.485 -0.330 RESID 31 (D): CB 40.532 40.532 41.401 -0.869 RESID 31 (D): H 8.813 8.813 8.388 0.425 RESID 32 (G): CA 45.732 45.732 45.974 -0.242 RESID 32 (G): H 8.070 8.070 9.238 -1.168 RESID 33 (T): N 113.474 113.474 116.210 -2.736 RESID 33 (T): HA 4.311 4.311 4.501 -0.190 RESID 33 (T): CA 62.204 62.204 61.488 0.716 RESID 33 (T): CB 70.173 70.173 69.861 0.312 RESID 33 (T): H 8.040 8.040 7.937 0.103 RESID 34 (F): N 121.941 121.941 121.692 0.249 RESID 34 (F): HA 4.570 4.570 4.609 -0.039 RESID 34 (F): CA 57.902 57.902 57.906 -0.003 RESID 34 (F): CB 39.674 39.674 39.417 0.257 RESID 34 (F): H 8.282 8.282 8.360 -0.078 N HA C CA CB H RESID 3 (R): -1.867 -0.351 ----- 2.968 -0.607 0.662 RESID 4 (Y): 2.239 -0.390 ----- 1.026 0.037 0.186 RESID 5 (W): ----- -0.569 ----- 1.163 -0.304 ----- RESID 6 (L): 0.392 -0.084 ----- 2.275 -0.804 0.107 RESID 7 (G): 3.614 ----- ----- -0.529 ----- 0.925 RESID 8 (G): 4.988 ----- ----- 2.242 ----- 0.875 RESID 9 (C): -1.099 0.588 ----- -2.138 15.018 0.275 RESID 10 (S): 1.471 -0.059 ----- 0.984 -0.718 -0.001 RESID 11 (A): 1.146 0.163 ----- -1.241 -0.458 0.171 RESID 12 (G): 1.326 ----- ----- 0.124 ----- -0.360 RESID 13 (Q): 1.783 -0.444 ----- 0.960 -2.904 0.990 RESID 14 (T): 2.561 -0.268 ----- 0.508 -0.964 -0.022 RESID 15 (C): 3.395 0.208 ----- -3.653 12.159 0.461 RESID 16 (C): -1.102 0.189 ----- -5.827 11.582 0.445 RESID 17 (K): -3.705 -0.146 ----- 0.431 -0.646 -0.772 RESID 18 (H): -2.167 -0.001 ----- -2.917 -2.718 -0.244 RESID 19 (L): 2.224 -0.198 ----- 0.467 -1.485 0.615 RESID 20 (V): 3.249 0.033 ----- -0.021 0.465 0.831 RESID 21 (C): -2.410 0.160 ----- -3.247 14.230 0.088 RESID 22 (S): 2.096 0.028 ----- -0.517 0.094 0.249 RESID 23 (R): 4.684 -0.081 ----- -0.233 -0.405 0.754 RESID 24 (R): -0.398 -0.236 ----- 0.166 0.041 -0.073 RESID 25 (H): -4.474 0.299 ----- -2.240 -1.877 -0.202 RESID 26 (G): 0.637 ----- ----- 1.716 ----- 0.005 RESID 27 (W): -2.966 0.557 ----- 0.112 1.077 -0.244 RESID 28 (C): -1.123 0.092 ----- -3.906 16.182 -0.276 RESID 29 (V): -0.860 0.062 ----- 0.279 0.731 0.624 RESID 30 (W): -0.917 0.220 ----- 0.901 0.182 -0.875 RESID 31 (D): -1.480 -0.165 ----- -0.330 -0.869 0.425 RESID 32 (G): ----- ----- ----- -0.242 ----- -1.168 RESID 33 (T): -2.736 -0.190 ----- 0.716 0.312 0.103 RESID 34 (F): 0.249 -0.039 ----- -0.003 0.257 -0.078 DATA CS_STAT_INFO N RMS: 2.466 ppm Count: 31 Average Difference: -0.354 +/- 2.480 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 38 Average Difference: -0.030 +/- 0.282 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.952 ppm Count: 32 Average Difference: 0.313 +/- 1.957 ppm DATA CS_STAT_INFO CB RMS: 6.085 ppm Count: 27 Average Difference: -2.134 +/- 5.807 ppm DATA CS_STAT_INFO HN RMS: 0.536 ppm Count: 32 Average Difference: -0.154 +/- 0.522 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (C): N 120.737 120.737 118.628 2.109 RESID 2 (C): HA 4.824 4.824 4.591 0.233 RESID 2 (C): H 8.701 8.701 8.274 0.427 RESID 3 (R): N 120.701 120.701 122.627 -1.926 RESID 3 (R): HA 4.378 4.378 4.728 -0.350 RESID 3 (R): CA 58.154 58.154 55.194 2.960 RESID 3 (R): CB 31.725 31.725 32.294 -0.569 RESID 3 (R): H 8.970 8.970 8.307 0.662 RESID 4 (Y): N 122.006 122.006 119.769 2.237 RESID 4 (Y): HA 4.290 4.290 4.676 -0.386 RESID 4 (Y): CA 56.336 56.336 55.297 1.039 RESID 4 (Y): CB 39.097 39.097 39.061 0.036 RESID 4 (Y): H 8.190 8.190 8.003 0.187 RESID 5 (W): HA 3.614 3.614 4.189 -0.575 RESID 5 (W): CA 59.486 59.486 58.328 1.158 RESID 5 (W): CB 28.660 28.660 28.975 -0.315 RESID 6 (L): N 121.148 121.148 120.770 0.378 RESID 6 (L): HA 2.960 2.960 3.045 -0.085 RESID 6 (L): CA 57.019 57.019 54.744 2.275 RESID 6 (L): CB 38.251 38.251 39.061 -0.810 RESID 6 (L): H 8.701 8.701 8.592 0.109 RESID 7 (G): N 110.200 110.200 107.008 3.192 RESID 7 (G): CA 44.810 44.810 45.264 -0.454 RESID 7 (G): H 8.947 8.947 7.938 1.009 RESID 8 (G): N 110.973 110.973 107.355 3.618 RESID 8 (G): CA 46.602 46.602 44.465 2.137 RESID 8 (G): H 8.699 8.699 8.033 0.666 RESID 9 (C): N 117.019 117.019 118.070 -1.051 RESID 9 (C): HA 5.212 5.212 4.652 0.560 RESID 9 (C): CA 55.180 55.180 56.555 -1.375 RESID 9 (C): CB 44.919 44.919 29.024 15.895 RESID 9 (C): H 8.407 8.407 8.135 0.272 RESID 10 (S): N 116.524 116.524 115.211 1.313 RESID 10 (S): HA 4.384 4.384 4.454 -0.070 RESID 10 (S): CA 59.172 59.172 58.106 1.066 RESID 10 (S): CB 63.793 63.793 64.470 -0.677 RESID 10 (S): H 8.180 8.180 8.107 0.073 RESID 11 (A): N 124.635 124.635 123.310 1.325 RESID 11 (A): HA 4.459 4.459 4.293 0.166 RESID 11 (A): CA 52.665 52.665 54.006 -1.341 RESID 11 (A): CB 18.186 18.186 18.621 -0.435 RESID 11 (A): H 8.648 8.648 8.427 0.221 RESID 12 (G): N 106.219 106.219 105.430 0.789 RESID 12 (G): CA 45.331 45.331 45.015 0.316 RESID 12 (G): H 8.060 8.060 8.120 -0.060 RESID 13 (Q): N 121.578 121.578 119.726 1.852 RESID 13 (Q): HA 4.311 4.311 4.653 -0.342 RESID 13 (Q): CA 56.154 56.154 55.019 1.135 RESID 13 (Q): CB 28.679 28.679 31.292 -2.613 RESID 13 (Q): H 8.394 8.394 7.362 1.032 RESID 14 (T): N 115.982 115.982 113.408 2.574 RESID 14 (T): HA 4.359 4.359 4.626 -0.267 RESID 14 (T): CA 61.622 61.622 61.123 0.499 RESID 14 (T): CB 70.762 70.762 71.722 -0.959 RESID 14 (T): H 8.310 8.310 8.329 -0.019 RESID 15 (C): N 123.244 123.244 119.864 3.380 RESID 15 (C): HA 5.058 5.058 4.852 0.206 RESID 15 (C): CA 54.875 54.875 58.533 -3.658 RESID 15 (C): CB 41.213 41.213 29.054 12.159 RESID 15 (C): H 8.996 8.996 8.537 0.459 RESID 16 (C): N 121.708 121.708 122.766 -1.058 RESID 16 (C): HA 4.554 4.554 4.346 0.208 RESID 16 (C): CA 53.810 53.810 60.037 -6.227 RESID 16 (C): CB 39.668 39.668 28.049 11.619 RESID 16 (C): H 9.380 9.380 8.952 0.428 RESID 17 (K): N 117.934 117.934 121.502 -3.568 RESID 17 (K): HA 3.981 3.981 4.148 -0.167 RESID 17 (K): CA 58.334 58.334 57.829 0.505 RESID 17 (K): CB 32.515 32.515 33.106 -0.591 RESID 17 (K): H 7.931 7.931 8.710 -0.779 RESID 18 (H): N 112.381 112.381 114.598 -2.217 RESID 18 (H): HA 4.380 4.380 4.389 -0.009 RESID 18 (H): CA 54.449 54.449 57.428 -2.979 RESID 18 (H): CB 26.835 26.835 29.438 -2.603 RESID 18 (H): H 8.601 8.601 8.850 -0.249 RESID 19 (L): N 119.252 119.252 116.702 2.550 RESID 19 (L): HA 5.299 5.299 5.492 -0.193 RESID 19 (L): CA 54.023 54.023 53.624 0.399 RESID 19 (L): CB 45.355 45.355 47.067 -1.712 RESID 19 (L): H 8.094 8.094 7.460 0.634 RESID 20 (V): N 116.729 116.729 112.339 4.390 RESID 20 (V): HA 4.508 4.508 4.523 -0.015 RESID 20 (V): CA 59.261 59.261 59.477 -0.216 RESID 20 (V): CB 35.903 35.903 35.782 0.121 RESID 20 (V): H 9.548 9.548 8.726 0.822 RESID 21 (C): N 123.437 123.437 125.556 -2.119 RESID 21 (C): HA 4.603 4.603 4.481 0.122 RESID 21 (C): CA 55.401 55.401 58.493 -3.092 RESID 21 (C): CB 39.360 39.360 25.217 14.143 RESID 21 (C): H 8.936 8.936 8.859 0.077 RESID 22 (S): N 124.898 124.898 122.912 1.986 RESID 22 (S): HA 4.458 4.458 4.369 0.089 RESID 22 (S): CA 57.364 57.364 57.568 -0.204 RESID 22 (S): CB 63.430 63.430 63.090 0.340 RESID 22 (S): H 8.349 8.349 8.104 0.245 RESID 23 (R): N 132.391 132.391 127.507 4.884 RESID 23 (R): HA 4.002 4.002 4.052 -0.050 RESID 23 (R): CA 58.531 58.531 58.669 -0.138 RESID 23 (R): CB 29.601 29.601 30.009 -0.408 RESID 23 (R): H 9.009 9.009 8.205 0.804 RESID 24 (R): N 117.241 117.241 117.572 -0.331 RESID 24 (R): HA 3.924 3.924 4.190 -0.266 RESID 24 (R): CA 57.748 57.748 57.380 0.368 RESID 24 (R): CB 30.406 30.406 30.277 0.129 RESID 24 (R): H 7.945 7.945 8.006 -0.061 RESID 25 (H): N 111.143 111.143 115.629 -4.486 RESID 25 (H): HA 4.229 4.229 3.930 0.299 RESID 25 (H): CA 54.951 54.951 57.071 -2.120 RESID 25 (H): CB 27.979 27.979 29.945 -1.966 RESID 25 (H): H 7.326 7.326 7.483 -0.157 RESID 26 (G): N 106.585 106.585 105.938 0.647 RESID 26 (G): CA 46.592 46.592 44.870 1.722 RESID 26 (G): H 8.257 8.257 8.247 0.010 RESID 27 (W): N 114.076 114.076 117.030 -2.954 RESID 27 (W): HA 5.585 5.585 5.025 0.560 RESID 27 (W): CA 54.798 54.798 54.680 0.118 RESID 27 (W): CB 30.816 30.816 29.735 1.081 RESID 27 (W): H 6.816 6.816 7.049 -0.233 RESID 28 (C): N 120.417 120.417 121.960 -1.543 RESID 28 (C): HA 5.028 5.028 4.993 0.035 RESID 28 (C): CA 56.147 56.147 60.503 -4.356 RESID 28 (C): CB 41.586 41.586 25.223 16.363 RESID 28 (C): H 8.856 8.856 9.165 -0.309 RESID 29 (V): N 117.638 117.638 118.344 -0.706 RESID 29 (V): HA 4.928 4.928 4.846 0.082 RESID 29 (V): CA 59.347 59.347 58.936 0.411 RESID 29 (V): CB 35.527 35.527 34.553 0.974 RESID 29 (V): H 9.648 9.648 8.940 0.708 RESID 30 (W): N 120.857 120.857 122.116 -1.259 RESID 30 (W): HA 4.894 4.894 4.695 0.199 RESID 30 (W): CA 58.193 58.193 56.742 1.451 RESID 30 (W): CB 29.880 29.880 29.335 0.545 RESID 30 (W): H 7.875 7.875 8.690 -0.815 RESID 31 (D): N 122.575 122.575 125.192 -2.617 RESID 31 (D): HA 4.524 4.524 4.712 -0.188 RESID 31 (D): CA 54.155 54.155 55.483 -1.329 RESID 31 (D): CB 40.532 40.532 41.149 -0.617 RESID 31 (D): H 8.813 8.813 8.361 0.452 RESID 32 (G): CA 45.732 45.732 45.987 -0.255 RESID 32 (G): H 8.070 8.070 9.025 -0.955 RESID 33 (T): N 113.474 113.474 115.440 -1.966 RESID 33 (T): HA 4.311 4.311 4.484 -0.173 RESID 33 (T): CA 62.204 62.204 61.874 0.330 RESID 33 (T): CB 70.173 70.173 70.026 0.147 RESID 33 (T): H 8.040 8.040 7.968 0.072 RESID 34 (F): N 121.941 121.941 121.961 -0.020 RESID 34 (F): HA 4.570 4.570 4.523 0.047 RESID 34 (F): CA 57.902 57.902 58.365 -0.463 RESID 34 (F): CB 39.674 39.674 39.253 0.421 RESID 34 (F): H 8.282 8.282 8.320 -0.038 N HA C CA CB H RESID 3 (R): -1.926 -0.350 ----- 2.960 -0.569 0.662 RESID 4 (Y): 2.237 -0.386 ----- 1.039 0.036 0.187 RESID 5 (W): ----- -0.575 ----- 1.158 -0.315 ----- RESID 6 (L): 0.378 -0.085 ----- 2.275 -0.810 0.109 RESID 7 (G): 3.192 ----- ----- -0.454 ----- 1.009 RESID 8 (G): 3.618 ----- ----- 2.137 ----- 0.666 RESID 9 (C): -1.051 0.560 ----- -1.375 15.895 0.272 RESID 10 (S): 1.313 -0.070 ----- 1.066 -0.677 0.073 RESID 11 (A): 1.325 0.166 ----- -1.341 -0.435 0.221 RESID 12 (G): 0.789 ----- ----- 0.316 ----- -0.060 RESID 13 (Q): 1.852 -0.342 ----- 1.135 -2.613 1.032 RESID 14 (T): 2.574 -0.267 ----- 0.499 -0.959 -0.019 RESID 15 (C): 3.380 0.206 ----- -3.658 12.159 0.459 RESID 16 (C): -1.058 0.208 ----- -6.227 11.619 0.428 RESID 17 (K): -3.568 -0.167 ----- 0.505 -0.591 -0.779 RESID 18 (H): -2.217 -0.009 ----- -2.979 -2.603 -0.249 RESID 19 (L): 2.550 -0.193 ----- 0.399 -1.712 0.634 RESID 20 (V): 4.390 -0.015 ----- -0.216 0.121 0.822 RESID 21 (C): -2.119 0.122 ----- -3.092 14.143 0.077 RESID 22 (S): 1.986 0.089 ----- -0.204 0.340 0.245 RESID 23 (R): 4.884 -0.050 ----- -0.138 -0.408 0.804 RESID 24 (R): -0.331 -0.266 ----- 0.368 0.129 -0.061 RESID 25 (H): -4.486 0.299 ----- -2.120 -1.966 -0.157 RESID 26 (G): 0.647 ----- ----- 1.722 ----- 0.010 RESID 27 (W): -2.954 0.560 ----- 0.118 1.081 -0.233 RESID 28 (C): -1.543 0.035 ----- -4.356 16.363 -0.309 RESID 29 (V): -0.706 0.082 ----- 0.411 0.974 0.708 RESID 30 (W): -1.259 0.199 ----- 1.451 0.545 -0.815 RESID 31 (D): -2.617 -0.188 ----- -1.329 -0.617 0.452 RESID 32 (G): ----- ----- ----- -0.255 ----- -0.955 RESID 33 (T): -1.966 -0.173 ----- 0.330 0.147 0.072 RESID 34 (F): -0.020 0.047 ----- -0.463 0.421 -0.038 DATA CS_STAT_INFO N RMS: 2.441 ppm Count: 31 Average Difference: -0.303 +/- 2.462 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 38 Average Difference: -0.022 +/- 0.283 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.013 ppm Count: 32 Average Difference: 0.322 +/- 2.019 ppm DATA CS_STAT_INFO CB RMS: 6.176 ppm Count: 27 Average Difference: -2.211 +/- 5.877 ppm DATA CS_STAT_INFO HN RMS: 0.520 ppm Count: 32 Average Difference: -0.178 +/- 0.496 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (C): N 120.737 120.737 118.895 1.842 RESID 2 (C): HA 4.824 4.824 4.615 0.208 RESID 2 (C): H 8.701 8.701 8.279 0.422 RESID 3 (R): N 120.701 120.701 122.635 -1.934 RESID 3 (R): HA 4.378 4.378 4.728 -0.350 RESID 3 (R): CA 58.154 58.154 55.202 2.952 RESID 3 (R): CB 31.725 31.725 32.281 -0.556 RESID 3 (R): H 8.970 8.970 8.311 0.659 RESID 4 (Y): N 122.006 122.006 119.791 2.215 RESID 4 (Y): HA 4.290 4.290 4.676 -0.386 RESID 4 (Y): CA 56.336 56.336 55.286 1.050 RESID 4 (Y): CB 39.097 39.097 39.068 0.029 RESID 4 (Y): H 8.190 8.190 8.004 0.186 RESID 5 (W): HA 3.614 3.614 4.219 -0.605 RESID 5 (W): CA 59.486 59.486 58.330 1.156 RESID 5 (W): CB 28.660 28.660 28.976 -0.316 RESID 6 (L): N 121.148 121.148 119.767 1.381 RESID 6 (L): HA 2.960 2.960 3.082 -0.122 RESID 6 (L): CA 57.019 57.019 54.959 2.060 RESID 6 (L): CB 38.251 38.251 38.876 -0.625 RESID 6 (L): H 8.701 8.701 8.558 0.143 RESID 7 (G): N 110.200 110.200 105.140 5.060 RESID 7 (G): CA 44.810 44.810 45.225 -0.415 RESID 7 (G): H 8.947 8.947 7.917 1.030 RESID 8 (G): N 110.973 110.973 106.530 4.443 RESID 8 (G): CA 46.602 46.602 44.319 2.283 RESID 8 (G): H 8.699 8.699 8.029 0.670 RESID 9 (C): N 117.019 117.019 118.403 -1.384 RESID 9 (C): HA 5.212 5.212 4.676 0.536 RESID 9 (C): CA 55.180 55.180 57.066 -1.886 RESID 9 (C): CB 44.919 44.919 28.721 16.198 RESID 9 (C): H 8.407 8.407 8.216 0.191 RESID 10 (S): N 116.524 116.524 115.090 1.434 RESID 10 (S): HA 4.384 4.384 4.449 -0.065 RESID 10 (S): CA 59.172 59.172 58.387 0.785 RESID 10 (S): CB 63.793 63.793 64.694 -0.901 RESID 10 (S): H 8.180 8.180 8.182 -0.002 RESID 11 (A): N 124.635 124.635 123.346 1.289 RESID 11 (A): HA 4.459 4.459 4.290 0.169 RESID 11 (A): CA 52.665 52.665 53.954 -1.289 RESID 11 (A): CB 18.186 18.186 18.654 -0.468 RESID 11 (A): H 8.648 8.648 8.473 0.175 RESID 12 (G): N 106.219 106.219 105.515 0.704 RESID 12 (G): CA 45.331 45.331 45.006 0.325 RESID 12 (G): H 8.060 8.060 8.113 -0.053 RESID 13 (Q): N 121.578 121.578 119.891 1.687 RESID 13 (Q): HA 4.311 4.311 4.608 -0.297 RESID 13 (Q): CA 56.154 56.154 55.101 1.053 RESID 13 (Q): CB 28.679 28.679 31.212 -2.533 RESID 13 (Q): H 8.394 8.394 7.378 1.016 RESID 14 (T): N 115.982 115.982 113.388 2.594 RESID 14 (T): HA 4.359 4.359 4.659 -0.300 RESID 14 (T): CA 61.622 61.622 61.137 0.485 RESID 14 (T): CB 70.762 70.762 71.639 -0.877 RESID 14 (T): H 8.310 8.310 8.294 0.016 RESID 15 (C): N 123.244 123.244 119.922 3.322 RESID 15 (C): HA 5.058 5.058 4.872 0.186 RESID 15 (C): CA 54.875 54.875 58.646 -3.771 RESID 15 (C): CB 41.213 41.213 29.038 12.175 RESID 15 (C): H 8.996 8.996 8.503 0.493 RESID 16 (C): N 121.708 121.708 122.816 -1.108 RESID 16 (C): HA 4.554 4.554 4.312 0.242 RESID 16 (C): CA 53.810 53.810 60.023 -6.213 RESID 16 (C): CB 39.668 39.668 28.046 11.622 RESID 16 (C): H 9.380 9.380 8.944 0.436 RESID 17 (K): N 117.934 117.934 121.568 -3.634 RESID 17 (K): HA 3.981 3.981 4.020 -0.039 RESID 17 (K): CA 58.334 58.334 57.706 0.627 RESID 17 (K): CB 32.515 32.515 32.821 -0.306 RESID 17 (K): H 7.931 7.931 8.593 -0.662 RESID 18 (H): N 112.381 112.381 113.475 -1.094 RESID 18 (H): HA 4.380 4.380 4.375 0.005 RESID 18 (H): CA 54.449 54.449 57.168 -2.719 RESID 18 (H): CB 26.835 26.835 28.464 -1.629 RESID 18 (H): H 8.601 8.601 8.726 -0.125 RESID 19 (L): N 119.252 119.252 117.137 2.115 RESID 19 (L): HA 5.299 5.299 5.604 -0.305 RESID 19 (L): CA 54.023 54.023 53.711 0.312 RESID 19 (L): CB 45.355 45.355 47.231 -1.876 RESID 19 (L): H 8.094 8.094 7.462 0.632 RESID 20 (V): N 116.729 116.729 112.821 3.908 RESID 20 (V): HA 4.508 4.508 4.666 -0.158 RESID 20 (V): CA 59.261 59.261 59.625 -0.364 RESID 20 (V): CB 35.903 35.903 36.186 -0.283 RESID 20 (V): H 9.548 9.548 9.018 0.530 RESID 21 (C): N 123.437 123.437 125.619 -2.182 RESID 21 (C): HA 4.603 4.603 4.540 0.063 RESID 21 (C): CA 55.401 55.401 58.562 -3.161 RESID 21 (C): CB 39.360 39.360 25.226 14.134 RESID 21 (C): H 8.936 8.936 8.922 0.014 RESID 22 (S): N 124.898 124.898 123.529 1.369 RESID 22 (S): HA 4.458 4.458 4.366 0.092 RESID 22 (S): CA 57.364 57.364 57.381 -0.017 RESID 22 (S): CB 63.430 63.430 63.586 -0.156 RESID 22 (S): H 8.349 8.349 8.135 0.214 RESID 23 (R): N 132.391 132.391 127.886 4.505 RESID 23 (R): HA 4.002 4.002 4.097 -0.095 RESID 23 (R): CA 58.531 58.531 58.389 0.142 RESID 23 (R): CB 29.601 29.601 29.927 -0.326 RESID 23 (R): H 9.009 9.009 8.307 0.702 RESID 24 (R): N 117.241 117.241 117.381 -0.140 RESID 24 (R): HA 3.924 3.924 4.138 -0.214 RESID 24 (R): CA 57.748 57.748 57.609 0.139 RESID 24 (R): CB 30.406 30.406 29.788 0.619 RESID 24 (R): H 7.945 7.945 8.035 -0.090 RESID 25 (H): N 111.143 111.143 114.981 -3.838 RESID 25 (H): HA 4.229 4.229 4.044 0.185 RESID 25 (H): CA 54.951 54.951 56.557 -1.607 RESID 25 (H): CB 27.979 27.979 30.032 -2.053 RESID 25 (H): H 7.326 7.326 7.376 -0.050 RESID 26 (G): N 106.585 106.585 106.287 0.298 RESID 26 (G): CA 46.592 46.592 44.904 1.688 RESID 26 (G): H 8.257 8.257 8.199 0.058 RESID 27 (W): N 114.076 114.076 117.027 -2.951 RESID 27 (W): HA 5.585 5.585 5.041 0.544 RESID 27 (W): CA 54.798 54.798 54.695 0.103 RESID 27 (W): CB 30.816 30.816 29.741 1.075 RESID 27 (W): H 6.816 6.816 7.090 -0.274 RESID 28 (C): N 120.417 120.417 121.941 -1.524 RESID 28 (C): HA 5.028 5.028 5.081 -0.053 RESID 28 (C): CA 56.147 56.147 59.897 -3.750 RESID 28 (C): CB 41.586 41.586 25.581 16.005 RESID 28 (C): H 8.856 8.856 9.137 -0.281 RESID 29 (V): N 117.638 117.638 117.344 0.294 RESID 29 (V): HA 4.928 4.928 4.911 0.017 RESID 29 (V): CA 59.347 59.347 59.508 -0.161 RESID 29 (V): CB 35.527 35.527 35.239 0.288 RESID 29 (V): H 9.648 9.648 8.943 0.705 RESID 30 (W): N 120.857 120.857 121.635 -0.778 RESID 30 (W): HA 4.894 4.894 4.697 0.197 RESID 30 (W): CA 58.193 58.193 57.009 1.184 RESID 30 (W): CB 29.880 29.880 29.747 0.133 RESID 30 (W): H 7.875 7.875 8.726 -0.851 RESID 31 (D): N 122.575 122.575 124.392 -1.817 RESID 31 (D): HA 4.524 4.524 4.942 -0.418 RESID 31 (D): CA 54.155 54.155 55.111 -0.956 RESID 31 (D): CB 40.532 40.532 40.890 -0.358 RESID 31 (D): H 8.813 8.813 8.461 0.352 RESID 32 (G): CA 45.732 45.732 45.491 0.241 RESID 32 (G): H 8.070 8.070 8.141 -0.071 RESID 33 (T): N 113.474 113.474 117.166 -3.692 RESID 33 (T): HA 4.311 4.311 4.470 -0.159 RESID 33 (T): CA 62.204 62.204 60.146 2.058 RESID 33 (T): CB 70.173 70.173 69.148 1.025 RESID 33 (T): H 8.040 8.040 7.827 0.213 RESID 34 (F): N 121.941 121.941 121.534 0.407 RESID 34 (F): HA 4.570 4.570 4.722 -0.152 RESID 34 (F): CA 57.902 57.902 57.503 0.399 RESID 34 (F): CB 39.674 39.674 39.169 0.505 RESID 34 (F): H 8.282 8.282 7.205 1.077 N HA C CA CB H RESID 3 (R): -1.934 -0.350 ----- 2.952 -0.556 0.659 RESID 4 (Y): 2.215 -0.386 ----- 1.050 0.029 0.186 RESID 5 (W): ----- -0.605 ----- 1.156 -0.316 ----- RESID 6 (L): 1.381 -0.122 ----- 2.060 -0.625 0.143 RESID 7 (G): 5.060 ----- ----- -0.415 ----- 1.030 RESID 8 (G): 4.443 ----- ----- 2.283 ----- 0.670 RESID 9 (C): -1.384 0.536 ----- -1.886 16.198 0.191 RESID 10 (S): 1.434 -0.065 ----- 0.785 -0.901 -0.002 RESID 11 (A): 1.289 0.169 ----- -1.289 -0.468 0.175 RESID 12 (G): 0.704 ----- ----- 0.325 ----- -0.053 RESID 13 (Q): 1.687 -0.297 ----- 1.053 -2.533 1.016 RESID 14 (T): 2.594 -0.300 ----- 0.485 -0.877 0.016 RESID 15 (C): 3.322 0.186 ----- -3.771 12.175 0.493 RESID 16 (C): -1.108 0.242 ----- -6.213 11.622 0.436 RESID 17 (K): -3.634 -0.039 ----- 0.627 -0.306 -0.662 RESID 18 (H): -1.094 0.005 ----- -2.719 -1.629 -0.125 RESID 19 (L): 2.115 -0.305 ----- 0.312 -1.876 0.632 RESID 20 (V): 3.908 -0.158 ----- -0.364 -0.283 0.530 RESID 21 (C): -2.182 0.063 ----- -3.161 14.134 0.014 RESID 22 (S): 1.369 0.092 ----- -0.017 -0.156 0.214 RESID 23 (R): 4.505 -0.095 ----- 0.142 -0.326 0.702 RESID 24 (R): -0.140 -0.214 ----- 0.139 0.619 -0.090 RESID 25 (H): -3.838 0.185 ----- -1.607 -2.053 -0.050 RESID 26 (G): 0.298 ----- ----- 1.688 ----- 0.058 RESID 27 (W): -2.951 0.544 ----- 0.103 1.075 -0.274 RESID 28 (C): -1.524 -0.053 ----- -3.750 16.005 -0.281 RESID 29 (V): 0.294 0.017 ----- -0.161 0.288 0.705 RESID 30 (W): -0.778 0.197 ----- 1.184 0.133 -0.851 RESID 31 (D): -1.817 -0.418 ----- -0.956 -0.358 0.352 RESID 32 (G): ----- ----- ----- 0.241 ----- -0.071 RESID 33 (T): -3.692 -0.159 ----- 2.058 1.025 0.213 RESID 34 (F): 0.407 -0.152 ----- 0.399 0.505 1.077 DATA CS_STAT_INFO N RMS: 2.489 ppm Count: 31 Average Difference: -0.413 +/- 2.495 ppm DATA CS_STAT_INFO HA RMS: 0.284 ppm Count: 38 Average Difference: 0.002 +/- 0.288 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.978 ppm Count: 32 Average Difference: 0.227 +/- 1.997 ppm DATA CS_STAT_INFO CB RMS: 6.160 ppm Count: 27 Average Difference: -2.243 +/- 5.846 ppm DATA CS_STAT_INFO HN RMS: 0.503 ppm Count: 32 Average Difference: -0.234 +/- 0.453 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (C): N 120.737 120.737 119.601 1.136 RESID 2 (C): HA 4.824 4.824 4.632 0.192 RESID 2 (C): H 8.701 8.701 8.300 0.401 RESID 3 (R): N 120.701 120.701 122.599 -1.898 RESID 3 (R): HA 4.378 4.378 4.727 -0.349 RESID 3 (R): CA 58.154 58.154 55.199 2.955 RESID 3 (R): CB 31.725 31.725 32.333 -0.608 RESID 3 (R): H 8.970 8.970 8.309 0.661 RESID 4 (Y): N 122.006 122.006 119.736 2.270 RESID 4 (Y): HA 4.290 4.290 4.671 -0.381 RESID 4 (Y): CA 56.336 56.336 55.277 1.059 RESID 4 (Y): CB 39.097 39.097 39.065 0.032 RESID 4 (Y): H 8.190 8.190 7.997 0.193 RESID 5 (W): HA 3.614 3.614 4.197 -0.583 RESID 5 (W): CA 59.486 59.486 58.328 1.159 RESID 5 (W): CB 28.660 28.660 28.978 -0.318 RESID 6 (L): N 121.148 121.148 119.522 1.626 RESID 6 (L): HA 2.960 2.960 3.064 -0.104 RESID 6 (L): CA 57.019 57.019 54.938 2.081 RESID 6 (L): CB 38.251 38.251 38.869 -0.618 RESID 6 (L): H 8.701 8.701 8.533 0.168 RESID 7 (G): N 110.200 110.200 105.323 4.877 RESID 7 (G): CA 44.810 44.810 45.244 -0.434 RESID 7 (G): H 8.947 8.947 7.891 1.056 RESID 8 (G): N 110.973 110.973 106.962 4.011 RESID 8 (G): CA 46.602 46.602 44.334 2.268 RESID 8 (G): H 8.699 8.699 7.821 0.878 RESID 9 (C): N 117.019 117.019 117.816 -0.797 RESID 9 (C): HA 5.212 5.212 4.696 0.516 RESID 9 (C): CA 55.180 55.180 57.210 -2.030 RESID 9 (C): CB 44.919 44.919 28.936 15.983 RESID 9 (C): H 8.407 8.407 8.307 0.100 RESID 10 (S): N 116.524 116.524 115.174 1.350 RESID 10 (S): HA 4.384 4.384 4.460 -0.076 RESID 10 (S): CA 59.172 59.172 58.379 0.793 RESID 10 (S): CB 63.793 63.793 64.769 -0.976 RESID 10 (S): H 8.180 8.180 8.148 0.032 RESID 11 (A): N 124.635 124.635 123.203 1.432 RESID 11 (A): HA 4.459 4.459 4.292 0.167 RESID 11 (A): CA 52.665 52.665 54.013 -1.348 RESID 11 (A): CB 18.186 18.186 18.653 -0.467 RESID 11 (A): H 8.648 8.648 8.455 0.193 RESID 12 (G): N 106.219 106.219 105.293 0.926 RESID 12 (G): CA 45.331 45.331 45.025 0.306 RESID 12 (G): H 8.060 8.060 8.137 -0.077 RESID 13 (Q): N 121.578 121.578 119.641 1.937 RESID 13 (Q): HA 4.311 4.311 4.670 -0.359 RESID 13 (Q): CA 56.154 56.154 55.122 1.032 RESID 13 (Q): CB 28.679 28.679 31.409 -2.730 RESID 13 (Q): H 8.394 8.394 7.350 1.044 RESID 14 (T): N 115.982 115.982 113.395 2.587 RESID 14 (T): HA 4.359 4.359 4.592 -0.233 RESID 14 (T): CA 61.622 61.622 61.089 0.533 RESID 14 (T): CB 70.762 70.762 71.672 -0.910 RESID 14 (T): H 8.310 8.310 8.258 0.052 RESID 15 (C): N 123.244 123.244 120.104 3.140 RESID 15 (C): HA 5.058 5.058 4.883 0.175 RESID 15 (C): CA 54.875 54.875 58.404 -3.529 RESID 15 (C): CB 41.213 41.213 28.463 12.750 RESID 15 (C): H 8.996 8.996 8.487 0.509 RESID 16 (C): N 121.708 121.708 122.804 -1.096 RESID 16 (C): HA 4.554 4.554 4.346 0.208 RESID 16 (C): CA 53.810 53.810 60.005 -6.194 RESID 16 (C): CB 39.668 39.668 28.057 11.611 RESID 16 (C): H 9.380 9.380 8.950 0.430 RESID 17 (K): N 117.934 117.934 121.535 -3.601 RESID 17 (K): HA 3.981 3.981 4.142 -0.161 RESID 17 (K): CA 58.334 58.334 57.853 0.481 RESID 17 (K): CB 32.515 32.515 33.116 -0.601 RESID 17 (K): H 7.931 7.931 8.709 -0.778 RESID 18 (H): N 112.381 112.381 114.700 -2.319 RESID 18 (H): HA 4.380 4.380 4.388 -0.008 RESID 18 (H): CA 54.449 54.449 57.440 -2.991 RESID 18 (H): CB 26.835 26.835 29.431 -2.596 RESID 18 (H): H 8.601 8.601 8.849 -0.248 RESID 19 (L): N 119.252 119.252 116.707 2.545 RESID 19 (L): HA 5.299 5.299 5.463 -0.164 RESID 19 (L): CA 54.023 54.023 53.642 0.381 RESID 19 (L): CB 45.355 45.355 46.982 -1.627 RESID 19 (L): H 8.094 8.094 7.451 0.643 RESID 20 (V): N 116.729 116.729 112.698 4.031 RESID 20 (V): HA 4.508 4.508 4.536 -0.028 RESID 20 (V): CA 59.261 59.261 59.671 -0.410 RESID 20 (V): CB 35.903 35.903 35.888 0.015 RESID 20 (V): H 9.548 9.548 8.809 0.739 RESID 21 (C): N 123.437 123.437 125.834 -2.397 RESID 21 (C): HA 4.603 4.603 4.483 0.120 RESID 21 (C): CA 55.401 55.401 58.584 -3.183 RESID 21 (C): CB 39.360 39.360 25.166 14.194 RESID 21 (C): H 8.936 8.936 8.912 0.024 RESID 22 (S): N 124.898 124.898 122.970 1.928 RESID 22 (S): HA 4.458 4.458 4.372 0.086 RESID 22 (S): CA 57.364 57.364 57.781 -0.417 RESID 22 (S): CB 63.430 63.430 63.138 0.292 RESID 22 (S): H 8.349 8.349 8.156 0.193 RESID 23 (R): N 132.391 132.391 127.656 4.735 RESID 23 (R): HA 4.002 4.002 4.045 -0.043 RESID 23 (R): CA 58.531 58.531 58.611 -0.080 RESID 23 (R): CB 29.601 29.601 29.977 -0.376 RESID 23 (R): H 9.009 9.009 8.225 0.784 RESID 24 (R): N 117.241 117.241 117.581 -0.340 RESID 24 (R): HA 3.924 3.924 4.212 -0.288 RESID 24 (R): CA 57.748 57.748 57.201 0.547 RESID 24 (R): CB 30.406 30.406 30.140 0.266 RESID 24 (R): H 7.945 7.945 7.993 -0.048 RESID 25 (H): N 111.143 111.143 115.593 -4.450 RESID 25 (H): HA 4.229 4.229 3.933 0.296 RESID 25 (H): CA 54.951 54.951 57.039 -2.088 RESID 25 (H): CB 27.979 27.979 30.006 -2.027 RESID 25 (H): H 7.326 7.326 7.464 -0.138 RESID 26 (G): N 106.585 106.585 105.941 0.644 RESID 26 (G): CA 46.592 46.592 44.874 1.718 RESID 26 (G): H 8.257 8.257 8.243 0.014 RESID 27 (W): N 114.076 114.076 117.022 -2.946 RESID 27 (W): HA 5.585 5.585 5.026 0.559 RESID 27 (W): CA 54.798 54.798 54.680 0.118 RESID 27 (W): CB 30.816 30.816 29.732 1.084 RESID 27 (W): H 6.816 6.816 7.056 -0.240 RESID 28 (C): N 120.417 120.417 121.981 -1.564 RESID 28 (C): HA 5.028 5.028 4.949 0.079 RESID 28 (C): CA 56.147 56.147 59.935 -3.788 RESID 28 (C): CB 41.586 41.586 25.496 16.090 RESID 28 (C): H 8.856 8.856 9.118 -0.262 RESID 29 (V): N 117.638 117.638 117.660 -0.022 RESID 29 (V): HA 4.928 4.928 4.887 0.041 RESID 29 (V): CA 59.347 59.347 59.514 -0.167 RESID 29 (V): CB 35.527 35.527 35.004 0.523 RESID 29 (V): H 9.648 9.648 8.949 0.699 RESID 30 (W): N 120.857 120.857 121.498 -0.641 RESID 30 (W): HA 4.894 4.894 4.689 0.205 RESID 30 (W): CA 58.193 58.193 56.669 1.524 RESID 30 (W): CB 29.880 29.880 29.476 0.404 RESID 30 (W): H 7.875 7.875 8.744 -0.869 RESID 31 (D): N 122.575 122.575 124.950 -2.375 RESID 31 (D): HA 4.524 4.524 4.677 -0.153 RESID 31 (D): CA 54.155 54.155 55.185 -1.030 RESID 31 (D): CB 40.532 40.532 41.229 -0.697 RESID 31 (D): H 8.813 8.813 8.351 0.462 RESID 32 (G): CA 45.732 45.732 46.072 -0.340 RESID 32 (G): H 8.070 8.070 9.101 -1.031 RESID 33 (T): N 113.474 113.474 115.634 -2.160 RESID 33 (T): HA 4.311 4.311 4.561 -0.250 RESID 33 (T): CA 62.204 62.204 62.524 -0.320 RESID 33 (T): CB 70.173 70.173 70.406 -0.233 RESID 33 (T): H 8.040 8.040 7.846 0.194 RESID 34 (F): N 121.941 121.941 121.764 0.177 RESID 34 (F): HA 4.570 4.570 4.539 0.031 RESID 34 (F): CA 57.902 57.902 57.877 0.025 RESID 34 (F): CB 39.674 39.674 39.048 0.626 RESID 34 (F): H 8.282 8.282 8.290 -0.008 N HA C CA CB H RESID 3 (R): -1.898 -0.349 ----- 2.955 -0.608 0.661 RESID 4 (Y): 2.270 -0.381 ----- 1.059 0.032 0.193 RESID 5 (W): ----- -0.583 ----- 1.159 -0.318 ----- RESID 6 (L): 1.626 -0.104 ----- 2.081 -0.618 0.168 RESID 7 (G): 4.877 ----- ----- -0.434 ----- 1.056 RESID 8 (G): 4.011 ----- ----- 2.268 ----- 0.878 RESID 9 (C): -0.797 0.516 ----- -2.030 15.983 0.100 RESID 10 (S): 1.350 -0.076 ----- 0.793 -0.976 0.032 RESID 11 (A): 1.432 0.167 ----- -1.348 -0.467 0.193 RESID 12 (G): 0.926 ----- ----- 0.306 ----- -0.077 RESID 13 (Q): 1.937 -0.359 ----- 1.032 -2.730 1.044 RESID 14 (T): 2.587 -0.233 ----- 0.533 -0.910 0.052 RESID 15 (C): 3.140 0.175 ----- -3.529 12.750 0.509 RESID 16 (C): -1.096 0.208 ----- -6.194 11.611 0.430 RESID 17 (K): -3.601 -0.161 ----- 0.481 -0.601 -0.778 RESID 18 (H): -2.319 -0.008 ----- -2.991 -2.596 -0.248 RESID 19 (L): 2.545 -0.164 ----- 0.381 -1.627 0.643 RESID 20 (V): 4.031 -0.028 ----- -0.410 0.015 0.739 RESID 21 (C): -2.397 0.120 ----- -3.183 14.194 0.024 RESID 22 (S): 1.928 0.086 ----- -0.417 0.292 0.193 RESID 23 (R): 4.735 -0.043 ----- -0.080 -0.376 0.784 RESID 24 (R): -0.340 -0.288 ----- 0.547 0.266 -0.048 RESID 25 (H): -4.450 0.296 ----- -2.088 -2.027 -0.138 RESID 26 (G): 0.644 ----- ----- 1.718 ----- 0.014 RESID 27 (W): -2.946 0.559 ----- 0.118 1.084 -0.240 RESID 28 (C): -1.564 0.079 ----- -3.788 16.090 -0.262 RESID 29 (V): -0.022 0.041 ----- -0.167 0.523 0.699 RESID 30 (W): -0.641 0.205 ----- 1.524 0.404 -0.869 RESID 31 (D): -2.375 -0.153 ----- -1.030 -0.697 0.462 RESID 32 (G): ----- ----- ----- -0.340 ----- -1.031 RESID 33 (T): -2.160 -0.250 ----- -0.320 -0.233 0.194 RESID 34 (F): 0.177 0.031 ----- 0.025 0.626 -0.008 DATA CS_STAT_INFO N RMS: 2.505 ppm Count: 31 Average Difference: -0.411 +/- 2.512 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 38 Average Difference: -0.019 +/- 0.279 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.977 ppm Count: 32 Average Difference: 0.355 +/- 1.976 ppm DATA CS_STAT_INFO CB RMS: 6.207 ppm Count: 27 Average Difference: -2.188 +/- 5.919 ppm DATA CS_STAT_INFO HN RMS: 0.534 ppm Count: 32 Average Difference: -0.180 +/- 0.511 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (C): N 120.737 120.737 118.465 2.272 RESID 2 (C): HA 4.824 4.824 4.596 0.228 RESID 2 (C): H 8.701 8.701 8.286 0.415 RESID 3 (R): N 120.701 120.701 122.534 -1.833 RESID 3 (R): HA 4.378 4.378 4.731 -0.353 RESID 3 (R): CA 58.154 58.154 55.185 2.969 RESID 3 (R): CB 31.725 31.725 32.355 -0.630 RESID 3 (R): H 8.970 8.970 8.311 0.659 RESID 4 (Y): N 122.006 122.006 119.764 2.242 RESID 4 (Y): HA 4.290 4.290 4.681 -0.391 RESID 4 (Y): CA 56.336 56.336 55.311 1.025 RESID 4 (Y): CB 39.097 39.097 39.059 0.038 RESID 4 (Y): H 8.190 8.190 8.004 0.186 RESID 5 (W): HA 3.614 3.614 4.183 -0.569 RESID 5 (W): CA 59.486 59.486 58.326 1.160 RESID 5 (W): CB 28.660 28.660 28.963 -0.303 RESID 6 (L): N 121.148 121.148 120.751 0.397 RESID 6 (L): HA 2.960 2.960 3.044 -0.084 RESID 6 (L): CA 57.019 57.019 54.744 2.275 RESID 6 (L): CB 38.251 38.251 39.059 -0.808 RESID 6 (L): H 8.701 8.701 8.590 0.111 RESID 7 (G): N 110.200 110.200 107.561 2.639 RESID 7 (G): CA 44.810 44.810 45.307 -0.497 RESID 7 (G): H 8.947 8.947 7.965 0.982 RESID 8 (G): N 110.973 110.973 107.248 3.725 RESID 8 (G): CA 46.602 46.602 44.343 2.259 RESID 8 (G): H 8.699 8.699 7.987 0.712 RESID 9 (C): N 117.019 117.019 118.144 -1.125 RESID 9 (C): HA 5.212 5.212 4.706 0.506 RESID 9 (C): CA 55.180 55.180 57.481 -2.301 RESID 9 (C): CB 44.919 44.919 28.514 16.405 RESID 9 (C): H 8.407 8.407 8.309 0.098 RESID 10 (S): N 116.524 116.524 115.100 1.424 RESID 10 (S): HA 4.384 4.384 4.448 -0.064 RESID 10 (S): CA 59.172 59.172 58.059 1.113 RESID 10 (S): CB 63.793 63.793 64.660 -0.867 RESID 10 (S): H 8.180 8.180 8.199 -0.019 RESID 11 (A): N 124.635 124.635 123.442 1.193 RESID 11 (A): HA 4.459 4.459 4.292 0.167 RESID 11 (A): CA 52.665 52.665 53.967 -1.302 RESID 11 (A): CB 18.186 18.186 18.690 -0.504 RESID 11 (A): H 8.648 8.648 8.494 0.154 RESID 12 (G): N 106.219 106.219 105.333 0.886 RESID 12 (G): CA 45.331 45.331 45.027 0.304 RESID 12 (G): H 8.060 8.060 8.128 -0.068 RESID 13 (Q): N 121.578 121.578 119.631 1.947 RESID 13 (Q): HA 4.311 4.311 4.658 -0.347 RESID 13 (Q): CA 56.154 56.154 55.112 1.042 RESID 13 (Q): CB 28.679 28.679 31.390 -2.711 RESID 13 (Q): H 8.394 8.394 7.409 0.985 RESID 14 (T): N 115.982 115.982 113.404 2.578 RESID 14 (T): HA 4.359 4.359 4.593 -0.234 RESID 14 (T): CA 61.622 61.622 61.072 0.550 RESID 14 (T): CB 70.762 70.762 71.680 -0.918 RESID 14 (T): H 8.310 8.310 8.263 0.047 RESID 15 (C): N 123.244 123.244 120.082 3.162 RESID 15 (C): HA 5.058 5.058 4.877 0.181 RESID 15 (C): CA 54.875 54.875 58.372 -3.497 RESID 15 (C): CB 41.213 41.213 28.485 12.728 RESID 15 (C): H 8.996 8.996 8.480 0.516 RESID 16 (C): N 121.708 121.708 122.776 -1.068 RESID 16 (C): HA 4.554 4.554 4.360 0.194 RESID 16 (C): CA 53.810 53.810 59.760 -5.950 RESID 16 (C): CB 39.668 39.668 28.073 11.595 RESID 16 (C): H 9.380 9.380 8.941 0.439 RESID 17 (K): N 117.934 117.934 121.513 -3.579 RESID 17 (K): HA 3.981 3.981 4.129 -0.148 RESID 17 (K): CA 58.334 58.334 57.908 0.426 RESID 17 (K): CB 32.515 32.515 33.132 -0.617 RESID 17 (K): H 7.931 7.931 8.702 -0.771 RESID 18 (H): N 112.381 112.381 114.475 -2.094 RESID 18 (H): HA 4.380 4.380 4.378 0.002 RESID 18 (H): CA 54.449 54.449 57.342 -2.893 RESID 18 (H): CB 26.835 26.835 29.603 -2.768 RESID 18 (H): H 8.601 8.601 8.845 -0.244 RESID 19 (L): N 119.252 119.252 116.712 2.540 RESID 19 (L): HA 5.299 5.299 5.496 -0.197 RESID 19 (L): CA 54.023 54.023 53.574 0.449 RESID 19 (L): CB 45.355 45.355 47.085 -1.730 RESID 19 (L): H 8.094 8.094 7.448 0.646 RESID 20 (V): N 116.729 116.729 112.309 4.420 RESID 20 (V): HA 4.508 4.508 4.501 0.007 RESID 20 (V): CA 59.261 59.261 59.469 -0.208 RESID 20 (V): CB 35.903 35.903 35.659 0.244 RESID 20 (V): H 9.548 9.548 8.701 0.847 RESID 21 (C): N 123.437 123.437 125.918 -2.481 RESID 21 (C): HA 4.603 4.603 4.455 0.148 RESID 21 (C): CA 55.401 55.401 58.471 -3.070 RESID 21 (C): CB 39.360 39.360 25.215 14.145 RESID 21 (C): H 8.936 8.936 8.827 0.109 RESID 22 (S): N 124.898 124.898 124.455 0.443 RESID 22 (S): HA 4.458 4.458 4.447 0.011 RESID 22 (S): CA 57.364 57.364 57.552 -0.188 RESID 22 (S): CB 63.430 63.430 63.039 0.391 RESID 22 (S): H 8.349 8.349 8.133 0.216 RESID 23 (R): N 132.391 132.391 127.306 5.085 RESID 23 (R): HA 4.002 4.002 4.056 -0.054 RESID 23 (R): CA 58.531 58.531 58.677 -0.146 RESID 23 (R): CB 29.601 29.601 29.976 -0.375 RESID 23 (R): H 9.009 9.009 8.275 0.734 RESID 24 (R): N 117.241 117.241 117.450 -0.209 RESID 24 (R): HA 3.924 3.924 4.203 -0.279 RESID 24 (R): CA 57.748 57.748 57.427 0.321 RESID 24 (R): CB 30.406 30.406 30.377 0.029 RESID 24 (R): H 7.945 7.945 7.989 -0.044 RESID 25 (H): N 111.143 111.143 115.607 -4.464 RESID 25 (H): HA 4.229 4.229 3.936 0.293 RESID 25 (H): CA 54.951 54.951 57.117 -2.166 RESID 25 (H): CB 27.979 27.979 29.916 -1.937 RESID 25 (H): H 7.326 7.326 7.509 -0.183 RESID 26 (G): N 106.585 106.585 105.967 0.618 RESID 26 (G): CA 46.592 46.592 44.877 1.716 RESID 26 (G): H 8.257 8.257 8.252 0.005 RESID 27 (W): N 114.076 114.076 117.040 -2.964 RESID 27 (W): HA 5.585 5.585 5.028 0.557 RESID 27 (W): CA 54.798 54.798 54.688 0.110 RESID 27 (W): CB 30.816 30.816 29.738 1.078 RESID 27 (W): H 6.816 6.816 7.060 -0.244 RESID 28 (C): N 120.417 120.417 122.109 -1.692 RESID 28 (C): HA 5.028 5.028 4.990 0.038 RESID 28 (C): CA 56.147 56.147 59.923 -3.776 RESID 28 (C): CB 41.586 41.586 25.452 16.134 RESID 28 (C): H 8.856 8.856 9.115 -0.259 RESID 29 (V): N 117.638 117.638 118.430 -0.792 RESID 29 (V): HA 4.928 4.928 4.830 0.098 RESID 29 (V): CA 59.347 59.347 59.279 0.068 RESID 29 (V): CB 35.527 35.527 34.801 0.726 RESID 29 (V): H 9.648 9.648 9.150 0.497 RESID 30 (W): N 120.857 120.857 121.520 -0.663 RESID 30 (W): HA 4.894 4.894 4.658 0.236 RESID 30 (W): CA 58.193 58.193 56.925 1.268 RESID 30 (W): CB 29.880 29.880 29.800 0.080 RESID 30 (W): H 7.875 7.875 8.772 -0.897 RESID 31 (D): N 122.575 122.575 124.111 -1.536 RESID 31 (D): HA 4.524 4.524 4.689 -0.165 RESID 31 (D): CA 54.155 54.155 54.343 -0.188 RESID 31 (D): CB 40.532 40.532 41.300 -0.767 RESID 31 (D): H 8.813 8.813 8.385 0.428 RESID 32 (G): CA 45.732 45.732 45.782 -0.050 RESID 32 (G): H 8.070 8.070 9.202 -1.132 RESID 33 (T): N 113.474 113.474 116.015 -2.541 RESID 33 (T): HA 4.311 4.311 4.530 -0.219 RESID 33 (T): CA 62.204 62.204 61.428 0.776 RESID 33 (T): CB 70.173 70.173 69.657 0.516 RESID 33 (T): H 8.040 8.040 7.921 0.119 RESID 34 (F): N 121.941 121.941 121.938 0.003 RESID 34 (F): HA 4.570 4.570 4.605 -0.035 RESID 34 (F): CA 57.902 57.902 58.135 -0.233 RESID 34 (F): CB 39.674 39.674 39.413 0.261 RESID 34 (F): H 8.282 8.282 8.327 -0.045 N HA C CA CB H RESID 3 (R): -1.833 -0.353 ----- 2.969 -0.630 0.659 RESID 4 (Y): 2.242 -0.391 ----- 1.025 0.038 0.186 RESID 5 (W): ----- -0.569 ----- 1.160 -0.303 ----- RESID 6 (L): 0.397 -0.084 ----- 2.275 -0.808 0.111 RESID 7 (G): 2.639 ----- ----- -0.497 ----- 0.982 RESID 8 (G): 3.725 ----- ----- 2.259 ----- 0.712 RESID 9 (C): -1.125 0.506 ----- -2.301 16.405 0.098 RESID 10 (S): 1.424 -0.064 ----- 1.113 -0.867 -0.019 RESID 11 (A): 1.193 0.167 ----- -1.302 -0.504 0.154 RESID 12 (G): 0.886 ----- ----- 0.304 ----- -0.068 RESID 13 (Q): 1.947 -0.347 ----- 1.042 -2.711 0.985 RESID 14 (T): 2.578 -0.234 ----- 0.550 -0.918 0.047 RESID 15 (C): 3.162 0.181 ----- -3.497 12.728 0.516 RESID 16 (C): -1.068 0.194 ----- -5.950 11.595 0.439 RESID 17 (K): -3.579 -0.148 ----- 0.426 -0.617 -0.771 RESID 18 (H): -2.094 0.002 ----- -2.893 -2.768 -0.244 RESID 19 (L): 2.540 -0.197 ----- 0.449 -1.730 0.646 RESID 20 (V): 4.420 0.007 ----- -0.208 0.244 0.847 RESID 21 (C): -2.481 0.148 ----- -3.070 14.145 0.109 RESID 22 (S): 0.443 0.011 ----- -0.188 0.391 0.216 RESID 23 (R): 5.085 -0.054 ----- -0.146 -0.375 0.734 RESID 24 (R): -0.209 -0.279 ----- 0.321 0.029 -0.044 RESID 25 (H): -4.464 0.293 ----- -2.166 -1.937 -0.183 RESID 26 (G): 0.618 ----- ----- 1.716 ----- 0.005 RESID 27 (W): -2.964 0.557 ----- 0.110 1.078 -0.244 RESID 28 (C): -1.692 0.038 ----- -3.776 16.134 -0.259 RESID 29 (V): -0.792 0.098 ----- 0.068 0.726 0.497 RESID 30 (W): -0.663 0.236 ----- 1.268 0.080 -0.897 RESID 31 (D): -1.536 -0.165 ----- -0.188 -0.767 0.428 RESID 32 (G): ----- ----- ----- -0.050 ----- -1.132 RESID 33 (T): -2.541 -0.219 ----- 0.776 0.516 0.119 RESID 34 (F): 0.003 -0.035 ----- -0.233 0.261 -0.045 DATA CS_STAT_INFO N RMS: 2.402 ppm Count: 31 Average Difference: -0.275 +/- 2.426 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 38 Average Difference: -0.018 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.950 ppm Count: 32 Average Difference: 0.270 +/- 1.962 ppm DATA CS_STAT_INFO CB RMS: 6.248 ppm Count: 27 Average Difference: -2.201 +/- 5.959 ppm DATA CS_STAT_INFO HN RMS: 0.521 ppm Count: 32 Average Difference: -0.156 +/- 0.505 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (C): N 120.737 120.737 118.923 1.814 RESID 2 (C): HA 4.824 4.824 4.600 0.224 RESID 2 (C): H 8.701 8.701 8.305 0.396 RESID 3 (R): N 120.701 120.701 122.612 -1.911 RESID 3 (R): HA 4.378 4.378 4.728 -0.350 RESID 3 (R): CA 58.154 58.154 55.195 2.959 RESID 3 (R): CB 31.725 31.725 32.306 -0.581 RESID 3 (R): H 8.970 8.970 8.309 0.661 RESID 4 (Y): N 122.006 122.006 119.754 2.252 RESID 4 (Y): HA 4.290 4.290 4.676 -0.386 RESID 4 (Y): CA 56.336 56.336 55.290 1.046 RESID 4 (Y): CB 39.097 39.097 39.063 0.034 RESID 4 (Y): H 8.190 8.190 8.002 0.188 RESID 5 (W): HA 3.614 3.614 4.191 -0.577 RESID 5 (W): CA 59.486 59.486 58.324 1.162 RESID 5 (W): CB 28.660 28.660 28.974 -0.314 RESID 6 (L): N 121.148 121.148 119.788 1.360 RESID 6 (L): HA 2.960 2.960 3.071 -0.111 RESID 6 (L): CA 57.019 57.019 54.947 2.072 RESID 6 (L): CB 38.251 38.251 38.856 -0.605 RESID 6 (L): H 8.701 8.701 8.516 0.185 RESID 7 (G): N 110.200 110.200 104.957 5.243 RESID 7 (G): CA 44.810 44.810 45.217 -0.407 RESID 7 (G): H 8.947 8.947 7.874 1.073 RESID 8 (G): N 110.973 110.973 106.449 4.524 RESID 8 (G): CA 46.602 46.602 44.357 2.245 RESID 8 (G): H 8.699 8.699 8.007 0.692 RESID 9 (C): N 117.019 117.019 118.254 -1.235 RESID 9 (C): HA 5.212 5.212 4.666 0.546 RESID 9 (C): CA 55.180 55.180 57.017 -1.837 RESID 9 (C): CB 44.919 44.919 28.636 16.283 RESID 9 (C): H 8.407 8.407 8.171 0.236 RESID 10 (S): N 116.524 116.524 114.906 1.618 RESID 10 (S): HA 4.384 4.384 4.453 -0.069 RESID 10 (S): CA 59.172 59.172 58.159 1.013 RESID 10 (S): CB 63.793 63.793 64.785 -0.992 RESID 10 (S): H 8.180 8.180 8.177 0.003 RESID 11 (A): N 124.635 124.635 123.425 1.210 RESID 11 (A): HA 4.459 4.459 4.291 0.168 RESID 11 (A): CA 52.665 52.665 54.043 -1.378 RESID 11 (A): CB 18.186 18.186 18.682 -0.496 RESID 11 (A): H 8.648 8.648 8.507 0.141 RESID 12 (G): N 106.219 106.219 104.873 1.346 RESID 12 (G): CA 45.331 45.331 45.206 0.125 RESID 12 (G): H 8.060 8.060 8.429 -0.369 RESID 13 (Q): N 121.578 121.578 119.750 1.828 RESID 13 (Q): HA 4.311 4.311 4.706 -0.395 RESID 13 (Q): CA 56.154 56.154 55.244 0.910 RESID 13 (Q): CB 28.679 28.679 31.717 -3.038 RESID 13 (Q): H 8.394 8.394 7.358 1.036 RESID 14 (T): N 115.982 115.982 113.383 2.599 RESID 14 (T): HA 4.359 4.359 4.592 -0.233 RESID 14 (T): CA 61.622 61.622 61.075 0.547 RESID 14 (T): CB 70.762 70.762 71.683 -0.921 RESID 14 (T): H 8.310 8.310 8.261 0.049 RESID 15 (C): N 123.244 123.244 120.106 3.138 RESID 15 (C): HA 5.058 5.058 4.883 0.175 RESID 15 (C): CA 54.875 54.875 58.388 -3.513 RESID 15 (C): CB 41.213 41.213 28.487 12.726 RESID 15 (C): H 8.996 8.996 8.482 0.514 RESID 16 (C): N 121.708 121.708 122.797 -1.089 RESID 16 (C): HA 4.554 4.554 4.360 0.194 RESID 16 (C): CA 53.810 53.810 59.834 -6.024 RESID 16 (C): CB 39.668 39.668 28.089 11.579 RESID 16 (C): H 9.380 9.380 8.943 0.437 RESID 17 (K): N 117.934 117.934 121.594 -3.660 RESID 17 (K): HA 3.981 3.981 4.136 -0.155 RESID 17 (K): CA 58.334 58.334 57.906 0.428 RESID 17 (K): CB 32.515 32.515 33.150 -0.635 RESID 17 (K): H 7.931 7.931 8.708 -0.777 RESID 18 (H): N 112.381 112.381 114.890 -2.509 RESID 18 (H): HA 4.380 4.380 4.392 -0.012 RESID 18 (H): CA 54.449 54.449 57.384 -2.935 RESID 18 (H): CB 26.835 26.835 29.491 -2.656 RESID 18 (H): H 8.601 8.601 8.858 -0.257 RESID 19 (L): N 119.252 119.252 116.678 2.574 RESID 19 (L): HA 5.299 5.299 5.497 -0.198 RESID 19 (L): CA 54.023 54.023 53.609 0.414 RESID 19 (L): CB 45.355 45.355 47.076 -1.721 RESID 19 (L): H 8.094 8.094 7.461 0.633 RESID 20 (V): N 116.729 116.729 112.317 4.412 RESID 20 (V): HA 4.508 4.508 4.525 -0.017 RESID 20 (V): CA 59.261 59.261 59.494 -0.233 RESID 20 (V): CB 35.903 35.903 35.786 0.117 RESID 20 (V): H 9.548 9.548 8.808 0.740 RESID 21 (C): N 123.437 123.437 125.597 -2.160 RESID 21 (C): HA 4.603 4.603 4.477 0.126 RESID 21 (C): CA 55.401 55.401 58.487 -3.087 RESID 21 (C): CB 39.360 39.360 25.151 14.209 RESID 21 (C): H 8.936 8.936 8.887 0.049 RESID 22 (S): N 124.898 124.898 122.755 2.143 RESID 22 (S): HA 4.458 4.458 4.359 0.099 RESID 22 (S): CA 57.364 57.364 57.937 -0.573 RESID 22 (S): CB 63.430 63.430 63.220 0.210 RESID 22 (S): H 8.349 8.349 8.127 0.222 RESID 23 (R): N 132.391 132.391 127.767 4.624 RESID 23 (R): HA 4.002 4.002 4.066 -0.064 RESID 23 (R): CA 58.531 58.531 58.574 -0.043 RESID 23 (R): CB 29.601 29.601 30.023 -0.422 RESID 23 (R): H 9.009 9.009 8.311 0.698 RESID 24 (R): N 117.241 117.241 117.397 -0.156 RESID 24 (R): HA 3.924 3.924 4.183 -0.259 RESID 24 (R): CA 57.748 57.748 57.477 0.271 RESID 24 (R): CB 30.406 30.406 30.413 -0.007 RESID 24 (R): H 7.945 7.945 8.008 -0.063 RESID 25 (H): N 111.143 111.143 115.443 -4.300 RESID 25 (H): HA 4.229 4.229 3.952 0.277 RESID 25 (H): CA 54.951 54.951 57.054 -2.103 RESID 25 (H): CB 27.979 27.979 30.010 -2.031 RESID 25 (H): H 7.326 7.326 7.491 -0.165 RESID 26 (G): N 106.585 106.585 106.090 0.495 RESID 26 (G): CA 46.592 46.592 44.881 1.711 RESID 26 (G): H 8.257 8.257 8.217 0.040 RESID 27 (W): N 114.076 114.076 117.030 -2.954 RESID 27 (W): HA 5.585 5.585 5.026 0.559 RESID 27 (W): CA 54.798 54.798 54.669 0.129 RESID 27 (W): CB 30.816 30.816 29.737 1.079 RESID 27 (W): H 6.816 6.816 7.060 -0.244 RESID 28 (C): N 120.417 120.417 122.034 -1.617 RESID 28 (C): HA 5.028 5.028 4.976 0.052 RESID 28 (C): CA 56.147 56.147 59.884 -3.737 RESID 28 (C): CB 41.586 41.586 25.485 16.101 RESID 28 (C): H 8.856 8.856 9.106 -0.250 RESID 29 (V): N 117.638 117.638 117.495 0.143 RESID 29 (V): HA 4.928 4.928 4.897 0.031 RESID 29 (V): CA 59.347 59.347 59.516 -0.169 RESID 29 (V): CB 35.527 35.527 35.016 0.511 RESID 29 (V): H 9.648 9.648 8.964 0.684 RESID 30 (W): N 120.857 120.857 121.468 -0.611 RESID 30 (W): HA 4.894 4.894 4.686 0.208 RESID 30 (W): CA 58.193 58.193 56.677 1.516 RESID 30 (W): CB 29.880 29.880 29.441 0.439 RESID 30 (W): H 7.875 7.875 8.770 -0.895 RESID 31 (D): N 122.575 122.575 125.187 -2.612 RESID 31 (D): HA 4.524 4.524 4.713 -0.189 RESID 31 (D): CA 54.155 54.155 55.499 -1.344 RESID 31 (D): CB 40.532 40.532 41.159 -0.627 RESID 31 (D): H 8.813 8.813 8.341 0.472 RESID 32 (G): CA 45.732 45.732 45.986 -0.254 RESID 32 (G): H 8.070 8.070 9.026 -0.956 RESID 33 (T): N 113.474 113.474 115.412 -1.938 RESID 33 (T): HA 4.311 4.311 4.486 -0.175 RESID 33 (T): CA 62.204 62.204 61.873 0.331 RESID 33 (T): CB 70.173 70.173 70.037 0.136 RESID 33 (T): H 8.040 8.040 7.973 0.067 RESID 34 (F): N 121.941 121.941 122.698 -0.757 RESID 34 (F): HA 4.570 4.570 4.558 0.012 RESID 34 (F): CA 57.902 57.902 57.625 0.277 RESID 34 (F): CB 39.674 39.674 39.137 0.537 RESID 34 (F): H 8.282 8.282 8.333 -0.051 N HA C CA CB H RESID 3 (R): -1.911 -0.350 ----- 2.959 -0.581 0.661 RESID 4 (Y): 2.252 -0.386 ----- 1.046 0.034 0.188 RESID 5 (W): ----- -0.577 ----- 1.162 -0.314 ----- RESID 6 (L): 1.360 -0.111 ----- 2.072 -0.605 0.185 RESID 7 (G): 5.243 ----- ----- -0.407 ----- 1.073 RESID 8 (G): 4.524 ----- ----- 2.245 ----- 0.692 RESID 9 (C): -1.235 0.546 ----- -1.837 16.283 0.236 RESID 10 (S): 1.618 -0.069 ----- 1.013 -0.992 0.003 RESID 11 (A): 1.210 0.168 ----- -1.378 -0.496 0.141 RESID 12 (G): 1.346 ----- ----- 0.125 ----- -0.369 RESID 13 (Q): 1.828 -0.395 ----- 0.910 -3.038 1.036 RESID 14 (T): 2.599 -0.233 ----- 0.547 -0.921 0.049 RESID 15 (C): 3.138 0.175 ----- -3.513 12.726 0.514 RESID 16 (C): -1.089 0.194 ----- -6.024 11.579 0.437 RESID 17 (K): -3.660 -0.155 ----- 0.428 -0.635 -0.777 RESID 18 (H): -2.509 -0.012 ----- -2.935 -2.656 -0.257 RESID 19 (L): 2.574 -0.198 ----- 0.414 -1.721 0.633 RESID 20 (V): 4.412 -0.017 ----- -0.233 0.117 0.740 RESID 21 (C): -2.160 0.126 ----- -3.087 14.209 0.049 RESID 22 (S): 2.143 0.099 ----- -0.573 0.210 0.222 RESID 23 (R): 4.624 -0.064 ----- -0.043 -0.422 0.698 RESID 24 (R): -0.156 -0.259 ----- 0.271 -0.007 -0.063 RESID 25 (H): -4.300 0.277 ----- -2.103 -2.031 -0.165 RESID 26 (G): 0.495 ----- ----- 1.711 ----- 0.040 RESID 27 (W): -2.954 0.559 ----- 0.129 1.079 -0.244 RESID 28 (C): -1.617 0.052 ----- -3.737 16.101 -0.250 RESID 29 (V): 0.143 0.031 ----- -0.169 0.511 0.684 RESID 30 (W): -0.611 0.208 ----- 1.516 0.439 -0.895 RESID 31 (D): -2.612 -0.189 ----- -1.344 -0.627 0.472 RESID 32 (G): ----- ----- ----- -0.254 ----- -0.956 RESID 33 (T): -1.938 -0.175 ----- 0.331 0.136 0.067 RESID 34 (F): -0.757 0.012 ----- 0.277 0.537 -0.051 DATA CS_STAT_INFO N RMS: 2.593 ppm Count: 31 Average Difference: -0.446 +/- 2.597 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 38 Average Difference: -0.023 +/- 0.273 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.948 ppm Count: 32 Average Difference: 0.328 +/- 1.951 ppm DATA CS_STAT_INFO CB RMS: 6.240 ppm Count: 27 Average Difference: -2.182 +/- 5.958 ppm DATA CS_STAT_INFO HN RMS: 0.523 ppm Count: 32 Average Difference: -0.162 +/- 0.505 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (C): N 120.737 120.737 119.124 1.613 RESID 2 (C): HA 4.824 4.824 4.606 0.218 RESID 2 (C): H 8.701 8.701 8.306 0.395 RESID 3 (R): N 120.701 120.701 122.552 -1.851 RESID 3 (R): HA 4.378 4.378 4.731 -0.353 RESID 3 (R): CA 58.154 58.154 55.191 2.963 RESID 3 (R): CB 31.725 31.725 32.360 -0.635 RESID 3 (R): H 8.970 8.970 8.304 0.666 RESID 4 (Y): N 122.006 122.006 119.730 2.276 RESID 4 (Y): HA 4.290 4.290 4.685 -0.395 RESID 4 (Y): CA 56.336 56.336 55.283 1.052 RESID 4 (Y): CB 39.097 39.097 39.077 0.020 RESID 4 (Y): H 8.190 8.190 8.005 0.185 RESID 5 (W): HA 3.614 3.614 4.183 -0.569 RESID 5 (W): CA 59.486 59.486 58.317 1.169 RESID 5 (W): CB 28.660 28.660 28.948 -0.288 RESID 6 (L): N 121.148 121.148 119.972 1.176 RESID 6 (L): HA 2.960 2.960 3.068 -0.108 RESID 6 (L): CA 57.019 57.019 54.960 2.059 RESID 6 (L): CB 38.251 38.251 38.850 -0.599 RESID 6 (L): H 8.701 8.701 8.504 0.197 RESID 7 (G): N 110.200 110.200 105.470 4.730 RESID 7 (G): CA 44.810 44.810 44.996 -0.186 RESID 7 (G): H 8.947 8.947 7.793 1.154 RESID 8 (G): N 110.973 110.973 108.073 2.900 RESID 8 (G): CA 46.602 46.602 44.231 2.371 RESID 8 (G): H 8.699 8.699 8.034 0.665 RESID 9 (C): N 117.019 117.019 118.274 -1.255 RESID 9 (C): HA 5.212 5.212 4.704 0.508 RESID 9 (C): CA 55.180 55.180 57.651 -2.471 RESID 9 (C): CB 44.919 44.919 28.689 16.230 RESID 9 (C): H 8.407 8.407 8.334 0.073 RESID 10 (S): N 116.524 116.524 115.067 1.457 RESID 10 (S): HA 4.384 4.384 4.450 -0.066 RESID 10 (S): CA 59.172 59.172 58.424 0.748 RESID 10 (S): CB 63.793 63.793 64.606 -0.813 RESID 10 (S): H 8.180 8.180 8.156 0.024 RESID 11 (A): N 124.635 124.635 123.364 1.271 RESID 11 (A): HA 4.459 4.459 4.294 0.165 RESID 11 (A): CA 52.665 52.665 53.958 -1.292 RESID 11 (A): CB 18.186 18.186 18.640 -0.454 RESID 11 (A): H 8.648 8.648 8.466 0.182 RESID 12 (G): N 106.219 106.219 104.890 1.329 RESID 12 (G): CA 45.331 45.331 45.205 0.126 RESID 12 (G): H 8.060 8.060 8.428 -0.368 RESID 13 (Q): N 121.578 121.578 120.030 1.548 RESID 13 (Q): HA 4.311 4.311 4.711 -0.400 RESID 13 (Q): CA 56.154 56.154 55.163 0.990 RESID 13 (Q): CB 28.679 28.679 31.453 -2.774 RESID 13 (Q): H 8.394 8.394 7.355 1.039 RESID 14 (T): N 115.982 115.982 113.412 2.570 RESID 14 (T): HA 4.359 4.359 4.653 -0.294 RESID 14 (T): CA 61.622 61.622 61.105 0.517 RESID 14 (T): CB 70.762 70.762 71.655 -0.893 RESID 14 (T): H 8.310 8.310 8.306 0.004 RESID 15 (C): N 123.244 123.244 119.935 3.309 RESID 15 (C): HA 5.058 5.058 4.860 0.198 RESID 15 (C): CA 54.875 54.875 58.611 -3.736 RESID 15 (C): CB 41.213 41.213 29.054 12.159 RESID 15 (C): H 8.996 8.996 8.481 0.515 RESID 16 (C): N 121.708 121.708 122.718 -1.010 RESID 16 (C): HA 4.554 4.554 4.403 0.151 RESID 16 (C): CA 53.810 53.810 60.413 -6.603 RESID 16 (C): CB 39.668 39.668 28.393 11.274 RESID 16 (C): H 9.380 9.380 8.824 0.556 RESID 17 (K): N 117.934 117.934 121.579 -3.645 RESID 17 (K): HA 3.981 3.981 4.123 -0.142 RESID 17 (K): CA 58.334 58.334 57.909 0.425 RESID 17 (K): CB 32.515 32.515 33.149 -0.634 RESID 17 (K): H 7.931 7.931 8.701 -0.770 RESID 18 (H): N 112.381 112.381 114.855 -2.474 RESID 18 (H): HA 4.380 4.380 4.379 0.001 RESID 18 (H): CA 54.449 54.449 57.367 -2.918 RESID 18 (H): CB 26.835 26.835 29.588 -2.753 RESID 18 (H): H 8.601 8.601 8.856 -0.255 RESID 19 (L): N 119.252 119.252 116.965 2.287 RESID 19 (L): HA 5.299 5.299 5.520 -0.221 RESID 19 (L): CA 54.023 54.023 53.539 0.484 RESID 19 (L): CB 45.355 45.355 46.917 -1.562 RESID 19 (L): H 8.094 8.094 7.481 0.613 RESID 20 (V): N 116.729 116.729 113.182 3.547 RESID 20 (V): HA 4.508 4.508 4.474 0.034 RESID 20 (V): CA 59.261 59.261 59.475 -0.214 RESID 20 (V): CB 35.903 35.903 35.491 0.412 RESID 20 (V): H 9.548 9.548 8.780 0.768 RESID 21 (C): N 123.437 123.437 126.252 -2.815 RESID 21 (C): HA 4.603 4.603 4.414 0.189 RESID 21 (C): CA 55.401 55.401 58.541 -3.140 RESID 21 (C): CB 39.360 39.360 25.062 14.298 RESID 21 (C): H 8.936 8.936 8.873 0.063 RESID 22 (S): N 124.898 124.898 122.923 1.975 RESID 22 (S): HA 4.458 4.458 4.437 0.021 RESID 22 (S): CA 57.364 57.364 57.813 -0.449 RESID 22 (S): CB 63.430 63.430 63.223 0.207 RESID 22 (S): H 8.349 8.349 8.148 0.201 RESID 23 (R): N 132.391 132.391 127.905 4.486 RESID 23 (R): HA 4.002 4.002 4.095 -0.093 RESID 23 (R): CA 58.531 58.531 58.403 0.128 RESID 23 (R): CB 29.601 29.601 30.002 -0.401 RESID 23 (R): H 9.009 9.009 8.450 0.559 RESID 24 (R): N 117.241 117.241 116.993 0.248 RESID 24 (R): HA 3.924 3.924 4.209 -0.285 RESID 24 (R): CA 57.748 57.748 57.433 0.315 RESID 24 (R): CB 30.406 30.406 30.031 0.375 RESID 24 (R): H 7.945 7.945 8.000 -0.055 RESID 25 (H): N 111.143 111.143 115.130 -3.987 RESID 25 (H): HA 4.229 4.229 4.068 0.161 RESID 25 (H): CA 54.951 54.951 56.596 -1.645 RESID 25 (H): CB 27.979 27.979 30.069 -2.090 RESID 25 (H): H 7.326 7.326 7.422 -0.096 RESID 26 (G): N 106.585 106.585 106.375 0.210 RESID 26 (G): CA 46.592 46.592 44.916 1.676 RESID 26 (G): H 8.257 8.257 8.233 0.024 RESID 27 (W): N 114.076 114.076 117.052 -2.976 RESID 27 (W): HA 5.585 5.585 5.026 0.559 RESID 27 (W): CA 54.798 54.798 54.684 0.113 RESID 27 (W): CB 30.816 30.816 29.729 1.087 RESID 27 (W): H 6.816 6.816 7.077 -0.261 RESID 28 (C): N 120.417 120.417 122.060 -1.643 RESID 28 (C): HA 5.028 5.028 5.003 0.025 RESID 28 (C): CA 56.147 56.147 59.931 -3.784 RESID 28 (C): CB 41.586 41.586 25.492 16.094 RESID 28 (C): H 8.856 8.856 9.119 -0.263 RESID 29 (V): N 117.638 117.638 118.449 -0.811 RESID 29 (V): HA 4.928 4.928 4.836 0.092 RESID 29 (V): CA 59.347 59.347 59.266 0.081 RESID 29 (V): CB 35.527 35.527 34.817 0.710 RESID 29 (V): H 9.648 9.648 9.148 0.500 RESID 30 (W): N 120.857 120.857 121.432 -0.575 RESID 30 (W): HA 4.894 4.894 4.661 0.233 RESID 30 (W): CA 58.193 58.193 56.899 1.294 RESID 30 (W): CB 29.880 29.880 29.771 0.109 RESID 30 (W): H 7.875 7.875 8.770 -0.895 RESID 31 (D): N 122.575 122.575 124.144 -1.569 RESID 31 (D): HA 4.524 4.524 4.685 -0.161 RESID 31 (D): CA 54.155 54.155 54.425 -0.270 RESID 31 (D): CB 40.532 40.532 41.340 -0.808 RESID 31 (D): H 8.813 8.813 8.388 0.425 RESID 32 (G): CA 45.732 45.732 45.795 -0.063 RESID 32 (G): H 8.070 8.070 9.203 -1.133 RESID 33 (T): N 113.474 113.474 116.007 -2.533 RESID 33 (T): HA 4.311 4.311 4.525 -0.214 RESID 33 (T): CA 62.204 62.204 61.441 0.763 RESID 33 (T): CB 70.173 70.173 69.645 0.528 RESID 33 (T): H 8.040 8.040 7.923 0.117 RESID 34 (F): N 121.941 121.941 121.959 -0.018 RESID 34 (F): HA 4.570 4.570 4.560 0.010 RESID 34 (F): CA 57.902 57.902 57.609 0.293 RESID 34 (F): CB 39.674 39.674 39.293 0.381 RESID 34 (F): H 8.282 8.282 8.397 -0.115 N HA C CA CB H RESID 3 (R): -1.851 -0.353 ----- 2.963 -0.635 0.666 RESID 4 (Y): 2.276 -0.395 ----- 1.052 0.020 0.185 RESID 5 (W): ----- -0.569 ----- 1.169 -0.288 ----- RESID 6 (L): 1.176 -0.108 ----- 2.059 -0.599 0.197 RESID 7 (G): 4.730 ----- ----- -0.186 ----- 1.154 RESID 8 (G): 2.900 ----- ----- 2.371 ----- 0.665 RESID 9 (C): -1.255 0.508 ----- -2.471 16.230 0.073 RESID 10 (S): 1.457 -0.066 ----- 0.748 -0.813 0.024 RESID 11 (A): 1.271 0.165 ----- -1.292 -0.454 0.182 RESID 12 (G): 1.329 ----- ----- 0.126 ----- -0.368 RESID 13 (Q): 1.548 -0.400 ----- 0.990 -2.774 1.039 RESID 14 (T): 2.570 -0.294 ----- 0.517 -0.893 0.004 RESID 15 (C): 3.309 0.198 ----- -3.736 12.159 0.515 RESID 16 (C): -1.010 0.151 ----- -6.603 11.274 0.556 RESID 17 (K): -3.645 -0.142 ----- 0.425 -0.634 -0.770 RESID 18 (H): -2.474 0.001 ----- -2.918 -2.753 -0.255 RESID 19 (L): 2.287 -0.221 ----- 0.484 -1.562 0.613 RESID 20 (V): 3.547 0.034 ----- -0.214 0.412 0.768 RESID 21 (C): -2.815 0.189 ----- -3.140 14.298 0.063 RESID 22 (S): 1.975 0.021 ----- -0.449 0.207 0.201 RESID 23 (R): 4.486 -0.093 ----- 0.128 -0.401 0.559 RESID 24 (R): 0.248 -0.285 ----- 0.315 0.375 -0.055 RESID 25 (H): -3.987 0.161 ----- -1.645 -2.090 -0.096 RESID 26 (G): 0.210 ----- ----- 1.676 ----- 0.024 RESID 27 (W): -2.976 0.559 ----- 0.113 1.087 -0.261 RESID 28 (C): -1.643 0.025 ----- -3.784 16.094 -0.263 RESID 29 (V): -0.811 0.092 ----- 0.081 0.710 0.500 RESID 30 (W): -0.575 0.233 ----- 1.294 0.109 -0.895 RESID 31 (D): -1.569 -0.161 ----- -0.270 -0.808 0.425 RESID 32 (G): ----- ----- ----- -0.063 ----- -1.133 RESID 33 (T): -2.533 -0.214 ----- 0.763 0.528 0.117 RESID 34 (F): -0.018 0.010 ----- 0.293 0.381 -0.115 DATA CS_STAT_INFO N RMS: 2.396 ppm Count: 31 Average Difference: -0.315 +/- 2.415 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 38 Average Difference: -0.011 +/- 0.270 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.014 ppm Count: 32 Average Difference: 0.288 +/- 2.025 ppm DATA CS_STAT_INFO CB RMS: 6.177 ppm Count: 27 Average Difference: -2.192 +/- 5.885 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 32 Average Difference: -0.147 +/- 0.516 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (C): N 120.737 120.737 118.897 1.840 RESID 2 (C): HA 4.824 4.824 4.613 0.211 RESID 2 (C): H 8.701 8.701 8.323 0.378 RESID 3 (R): N 120.701 120.701 122.597 -1.896 RESID 3 (R): HA 4.378 4.378 4.728 -0.350 RESID 3 (R): CA 58.154 58.154 55.191 2.962 RESID 3 (R): CB 31.725 31.725 32.339 -0.614 RESID 3 (R): H 8.970 8.970 8.307 0.663 RESID 4 (Y): N 122.006 122.006 119.711 2.295 RESID 4 (Y): HA 4.290 4.290 4.675 -0.385 RESID 4 (Y): CA 56.336 56.336 55.280 1.056 RESID 4 (Y): CB 39.097 39.097 39.069 0.028 RESID 4 (Y): H 8.190 8.190 7.992 0.198 RESID 5 (W): HA 3.614 3.614 4.188 -0.574 RESID 5 (W): CA 59.486 59.486 58.324 1.162 RESID 5 (W): CB 28.660 28.660 28.958 -0.298 RESID 6 (L): N 121.148 121.148 120.793 0.355 RESID 6 (L): HA 2.960 2.960 3.036 -0.076 RESID 6 (L): CA 57.019 57.019 54.742 2.277 RESID 6 (L): CB 38.251 38.251 39.086 -0.835 RESID 6 (L): H 8.701 8.701 8.588 0.113 RESID 7 (G): N 110.200 110.200 107.032 3.168 RESID 7 (G): CA 44.810 44.810 45.211 -0.401 RESID 7 (G): H 8.947 8.947 7.937 1.010 RESID 8 (G): N 110.973 110.973 107.125 3.848 RESID 8 (G): CA 46.602 46.602 44.462 2.140 RESID 8 (G): H 8.699 8.699 8.129 0.570 RESID 9 (C): N 117.019 117.019 119.071 -2.052 RESID 9 (C): HA 5.212 5.212 4.657 0.555 RESID 9 (C): CA 55.180 55.180 57.028 -1.848 RESID 9 (C): CB 44.919 44.919 28.679 16.240 RESID 9 (C): H 8.407 8.407 8.192 0.215 RESID 10 (S): N 116.524 116.524 115.182 1.342 RESID 10 (S): HA 4.384 4.384 4.456 -0.072 RESID 10 (S): CA 59.172 59.172 58.282 0.889 RESID 10 (S): CB 63.793 63.793 64.873 -1.080 RESID 10 (S): H 8.180 8.180 8.152 0.028 RESID 11 (A): N 124.635 124.635 123.457 1.178 RESID 11 (A): HA 4.459 4.459 4.278 0.181 RESID 11 (A): CA 52.665 52.665 54.103 -1.438 RESID 11 (A): CB 18.186 18.186 18.705 -0.519 RESID 11 (A): H 8.648 8.648 8.474 0.174 RESID 12 (G): N 106.219 106.219 104.939 1.280 RESID 12 (G): CA 45.331 45.331 45.200 0.131 RESID 12 (G): H 8.060 8.060 8.430 -0.370 RESID 13 (Q): N 121.578 121.578 119.757 1.821 RESID 13 (Q): HA 4.311 4.311 4.707 -0.396 RESID 13 (Q): CA 56.154 56.154 55.254 0.900 RESID 13 (Q): CB 28.679 28.679 31.702 -3.023 RESID 13 (Q): H 8.394 8.394 7.363 1.031 RESID 14 (T): N 115.982 115.982 113.399 2.583 RESID 14 (T): HA 4.359 4.359 4.592 -0.233 RESID 14 (T): CA 61.622 61.622 61.086 0.536 RESID 14 (T): CB 70.762 70.762 71.679 -0.917 RESID 14 (T): H 8.310 8.310 8.260 0.050 RESID 15 (C): N 123.244 123.244 120.090 3.154 RESID 15 (C): HA 5.058 5.058 4.881 0.177 RESID 15 (C): CA 54.875 54.875 58.386 -3.511 RESID 15 (C): CB 41.213 41.213 28.454 12.759 RESID 15 (C): H 8.996 8.996 8.487 0.509 RESID 16 (C): N 121.708 121.708 122.781 -1.073 RESID 16 (C): HA 4.554 4.554 4.358 0.196 RESID 16 (C): CA 53.810 53.810 59.833 -6.022 RESID 16 (C): CB 39.668 39.668 28.077 11.591 RESID 16 (C): H 9.380 9.380 8.944 0.436 RESID 17 (K): N 117.934 117.934 121.612 -3.678 RESID 17 (K): HA 3.981 3.981 4.136 -0.155 RESID 17 (K): CA 58.334 58.334 57.916 0.418 RESID 17 (K): CB 32.515 32.515 33.150 -0.635 RESID 17 (K): H 7.931 7.931 8.709 -0.778 RESID 18 (H): N 112.381 112.381 114.769 -2.388 RESID 18 (H): HA 4.380 4.380 4.391 -0.011 RESID 18 (H): CA 54.449 54.449 57.422 -2.973 RESID 18 (H): CB 26.835 26.835 29.469 -2.634 RESID 18 (H): H 8.601 8.601 8.850 -0.249 RESID 19 (L): N 119.252 119.252 117.002 2.250 RESID 19 (L): HA 5.299 5.299 5.532 -0.233 RESID 19 (L): CA 54.023 54.023 53.602 0.421 RESID 19 (L): CB 45.355 45.355 46.901 -1.546 RESID 19 (L): H 8.094 8.094 7.495 0.599 RESID 20 (V): N 116.729 116.729 113.362 3.367 RESID 20 (V): HA 4.508 4.508 4.515 -0.007 RESID 20 (V): CA 59.261 59.261 59.560 -0.299 RESID 20 (V): CB 35.903 35.903 35.677 0.226 RESID 20 (V): H 9.548 9.548 8.821 0.727 RESID 21 (C): N 123.437 123.437 125.783 -2.346 RESID 21 (C): HA 4.603 4.603 4.438 0.165 RESID 21 (C): CA 55.401 55.401 58.650 -3.249 RESID 21 (C): CB 39.360 39.360 25.140 14.220 RESID 21 (C): H 8.936 8.936 8.829 0.107 RESID 22 (S): N 124.898 124.898 122.698 2.200 RESID 22 (S): HA 4.458 4.458 4.375 0.083 RESID 22 (S): CA 57.364 57.364 57.758 -0.394 RESID 22 (S): CB 63.430 63.430 63.242 0.188 RESID 22 (S): H 8.349 8.349 8.108 0.241 RESID 23 (R): N 132.391 132.391 127.712 4.679 RESID 23 (R): HA 4.002 4.002 4.088 -0.086 RESID 23 (R): CA 58.531 58.531 58.494 0.037 RESID 23 (R): CB 29.601 29.601 30.078 -0.477 RESID 23 (R): H 9.009 9.009 8.351 0.658 RESID 24 (R): N 117.241 117.241 116.934 0.307 RESID 24 (R): HA 3.924 3.924 4.180 -0.256 RESID 24 (R): CA 57.748 57.748 57.688 0.060 RESID 24 (R): CB 30.406 30.406 30.169 0.236 RESID 24 (R): H 7.945 7.945 8.026 -0.081 RESID 25 (H): N 111.143 111.143 115.212 -4.069 RESID 25 (H): HA 4.229 4.229 4.065 0.164 RESID 25 (H): CA 54.951 54.951 56.612 -1.661 RESID 25 (H): CB 27.979 27.979 29.998 -2.019 RESID 25 (H): H 7.326 7.326 7.443 -0.117 RESID 26 (G): N 106.585 106.585 106.325 0.260 RESID 26 (G): CA 46.592 46.592 44.900 1.692 RESID 26 (G): H 8.257 8.257 8.226 0.031 RESID 27 (W): N 114.076 114.076 117.020 -2.944 RESID 27 (W): HA 5.585 5.585 5.028 0.557 RESID 27 (W): CA 54.798 54.798 54.665 0.133 RESID 27 (W): CB 30.816 30.816 29.724 1.091 RESID 27 (W): H 6.816 6.816 7.077 -0.261 RESID 28 (C): N 120.417 120.417 121.960 -1.543 RESID 28 (C): HA 5.028 5.028 4.998 0.030 RESID 28 (C): CA 56.147 56.147 59.873 -3.726 RESID 28 (C): CB 41.586 41.586 25.524 16.062 RESID 28 (C): H 8.856 8.856 9.111 -0.255 RESID 29 (V): N 117.638 117.638 117.535 0.103 RESID 29 (V): HA 4.928 4.928 4.913 0.015 RESID 29 (V): CA 59.347 59.347 59.516 -0.169 RESID 29 (V): CB 35.527 35.527 34.976 0.551 RESID 29 (V): H 9.648 9.648 8.958 0.690 RESID 30 (W): N 120.857 120.857 121.391 -0.534 RESID 30 (W): HA 4.894 4.894 4.692 0.202 RESID 30 (W): CA 58.193 58.193 56.626 1.567 RESID 30 (W): CB 29.880 29.880 29.476 0.404 RESID 30 (W): H 7.875 7.875 8.764 -0.889 RESID 31 (D): N 122.575 122.575 125.113 -2.538 RESID 31 (D): HA 4.524 4.524 4.693 -0.169 RESID 31 (D): CA 54.155 54.155 55.346 -1.191 RESID 31 (D): CB 40.532 40.532 41.125 -0.593 RESID 31 (D): H 8.813 8.813 8.359 0.454 RESID 32 (G): CA 45.732 45.732 46.007 -0.275 RESID 32 (G): H 8.070 8.070 9.030 -0.960 RESID 33 (T): N 113.474 113.474 115.393 -1.919 RESID 33 (T): HA 4.311 4.311 4.491 -0.180 RESID 33 (T): CA 62.204 62.204 61.864 0.340 RESID 33 (T): CB 70.173 70.173 70.049 0.124 RESID 33 (T): H 8.040 8.040 7.954 0.086 RESID 34 (F): N 121.941 121.941 122.731 -0.790 RESID 34 (F): HA 4.570 4.570 4.543 0.027 RESID 34 (F): CA 57.902 57.902 57.636 0.266 RESID 34 (F): CB 39.674 39.674 39.147 0.527 RESID 34 (F): H 8.282 8.282 8.358 -0.076 N HA C CA CB H RESID 3 (R): -1.896 -0.350 ----- 2.962 -0.614 0.663 RESID 4 (Y): 2.295 -0.385 ----- 1.056 0.028 0.198 RESID 5 (W): ----- -0.574 ----- 1.162 -0.298 ----- RESID 6 (L): 0.355 -0.076 ----- 2.277 -0.835 0.113 RESID 7 (G): 3.168 ----- ----- -0.401 ----- 1.010 RESID 8 (G): 3.848 ----- ----- 2.140 ----- 0.570 RESID 9 (C): -2.052 0.555 ----- -1.848 16.240 0.215 RESID 10 (S): 1.342 -0.072 ----- 0.889 -1.080 0.028 RESID 11 (A): 1.178 0.181 ----- -1.438 -0.519 0.174 RESID 12 (G): 1.280 ----- ----- 0.131 ----- -0.370 RESID 13 (Q): 1.821 -0.396 ----- 0.900 -3.023 1.031 RESID 14 (T): 2.583 -0.233 ----- 0.536 -0.917 0.050 RESID 15 (C): 3.154 0.177 ----- -3.511 12.759 0.509 RESID 16 (C): -1.073 0.196 ----- -6.022 11.591 0.436 RESID 17 (K): -3.678 -0.155 ----- 0.418 -0.635 -0.778 RESID 18 (H): -2.388 -0.011 ----- -2.973 -2.634 -0.249 RESID 19 (L): 2.250 -0.233 ----- 0.421 -1.546 0.599 RESID 20 (V): 3.367 -0.007 ----- -0.299 0.226 0.727 RESID 21 (C): -2.346 0.165 ----- -3.249 14.220 0.107 RESID 22 (S): 2.200 0.083 ----- -0.394 0.188 0.241 RESID 23 (R): 4.679 -0.086 ----- 0.037 -0.477 0.658 RESID 24 (R): 0.307 -0.256 ----- 0.060 0.236 -0.081 RESID 25 (H): -4.069 0.164 ----- -1.661 -2.019 -0.117 RESID 26 (G): 0.260 ----- ----- 1.692 ----- 0.031 RESID 27 (W): -2.944 0.557 ----- 0.133 1.091 -0.261 RESID 28 (C): -1.543 0.030 ----- -3.726 16.062 -0.255 RESID 29 (V): 0.103 0.015 ----- -0.169 0.551 0.690 RESID 30 (W): -0.534 0.202 ----- 1.567 0.404 -0.889 RESID 31 (D): -2.538 -0.169 ----- -1.191 -0.593 0.454 RESID 32 (G): ----- ----- ----- -0.275 ----- -0.960 RESID 33 (T): -1.919 -0.180 ----- 0.340 0.124 0.086 RESID 34 (F): -0.790 0.027 ----- 0.266 0.527 -0.076 DATA CS_STAT_INFO N RMS: 2.369 ppm Count: 31 Average Difference: -0.266 +/- 2.393 ppm DATA CS_STAT_INFO HA RMS: 0.270 ppm Count: 38 Average Difference: -0.020 +/- 0.273 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.943 ppm Count: 32 Average Difference: 0.318 +/- 1.948 ppm DATA CS_STAT_INFO CB RMS: 6.236 ppm Count: 27 Average Difference: -2.187 +/- 5.952 ppm DATA CS_STAT_INFO HN RMS: 0.510 ppm Count: 32 Average Difference: -0.154 +/- 0.494 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (C): N 120.737 120.737 119.078 1.659 RESID 2 (C): HA 4.824 4.824 4.655 0.169 RESID 2 (C): H 8.701 8.701 8.242 0.459 RESID 3 (R): N 120.701 120.701 122.547 -1.846 RESID 3 (R): HA 4.378 4.378 4.729 -0.351 RESID 3 (R): CA 58.154 58.154 55.176 2.978 RESID 3 (R): CB 31.725 31.725 32.365 -0.640 RESID 3 (R): H 8.970 8.970 8.296 0.674 RESID 4 (Y): N 122.006 122.006 119.721 2.285 RESID 4 (Y): HA 4.290 4.290 4.679 -0.389 RESID 4 (Y): CA 56.336 56.336 55.277 1.059 RESID 4 (Y): CB 39.097 39.097 39.071 0.026 RESID 4 (Y): H 8.190 8.190 7.999 0.191 RESID 5 (W): HA 3.614 3.614 4.181 -0.567 RESID 5 (W): CA 59.486 59.486 58.316 1.169 RESID 5 (W): CB 28.660 28.660 28.938 -0.278 RESID 6 (L): N 121.148 121.148 119.693 1.455 RESID 6 (L): HA 2.960 2.960 3.056 -0.096 RESID 6 (L): CA 57.019 57.019 54.931 2.088 RESID 6 (L): CB 38.251 38.251 38.867 -0.617 RESID 6 (L): H 8.701 8.701 8.541 0.160 RESID 7 (G): N 110.200 110.200 105.328 4.872 RESID 7 (G): CA 44.810 44.810 45.248 -0.438 RESID 7 (G): H 8.947 8.947 7.893 1.054 RESID 8 (G): N 110.973 110.973 105.984 4.989 RESID 8 (G): CA 46.602 46.602 44.367 2.235 RESID 8 (G): H 8.699 8.699 7.839 0.860 RESID 9 (C): N 117.019 117.019 117.282 -0.263 RESID 9 (C): HA 5.212 5.212 4.627 0.585 RESID 9 (C): CA 55.180 55.180 57.201 -2.021 RESID 9 (C): CB 44.919 44.919 29.822 15.097 RESID 9 (C): H 8.407 8.407 8.192 0.215 RESID 10 (S): N 116.524 116.524 115.160 1.364 RESID 10 (S): HA 4.384 4.384 4.445 -0.061 RESID 10 (S): CA 59.172 59.172 58.031 1.141 RESID 10 (S): CB 63.793 63.793 64.752 -0.960 RESID 10 (S): H 8.180 8.180 8.203 -0.023 RESID 11 (A): N 124.635 124.635 123.518 1.117 RESID 11 (A): HA 4.459 4.459 4.285 0.174 RESID 11 (A): CA 52.665 52.665 53.998 -1.333 RESID 11 (A): CB 18.186 18.186 18.703 -0.517 RESID 11 (A): H 8.648 8.648 8.512 0.136 RESID 12 (G): N 106.219 106.219 105.180 1.039 RESID 12 (G): CA 45.331 45.331 45.046 0.285 RESID 12 (G): H 8.060 8.060 8.143 -0.083 RESID 13 (Q): N 121.578 121.578 119.703 1.875 RESID 13 (Q): HA 4.311 4.311 4.711 -0.400 RESID 13 (Q): CA 56.154 56.154 55.157 0.997 RESID 13 (Q): CB 28.679 28.679 31.492 -2.813 RESID 13 (Q): H 8.394 8.394 7.409 0.985 RESID 14 (T): N 115.982 115.982 113.425 2.557 RESID 14 (T): HA 4.359 4.359 4.592 -0.233 RESID 14 (T): CA 61.622 61.622 61.088 0.534 RESID 14 (T): CB 70.762 70.762 71.718 -0.956 RESID 14 (T): H 8.310 8.310 8.271 0.039 RESID 15 (C): N 123.244 123.244 120.218 3.026 RESID 15 (C): HA 5.058 5.058 4.883 0.175 RESID 15 (C): CA 54.875 54.875 58.416 -3.541 RESID 15 (C): CB 41.213 41.213 28.318 12.895 RESID 15 (C): H 8.996 8.996 8.492 0.504 RESID 16 (C): N 121.708 121.708 122.911 -1.203 RESID 16 (C): HA 4.554 4.554 4.354 0.200 RESID 16 (C): CA 53.810 53.810 59.803 -5.993 RESID 16 (C): CB 39.668 39.668 28.066 11.602 RESID 16 (C): H 9.380 9.380 8.943 0.437 RESID 17 (K): N 117.934 117.934 121.582 -3.648 RESID 17 (K): HA 3.981 3.981 4.128 -0.147 RESID 17 (K): CA 58.334 58.334 57.917 0.417 RESID 17 (K): CB 32.515 32.515 33.139 -0.624 RESID 17 (K): H 7.931 7.931 8.703 -0.772 RESID 18 (H): N 112.381 112.381 114.788 -2.407 RESID 18 (H): HA 4.380 4.380 4.377 0.003 RESID 18 (H): CA 54.449 54.449 57.415 -2.966 RESID 18 (H): CB 26.835 26.835 29.442 -2.607 RESID 18 (H): H 8.601 8.601 8.846 -0.245 RESID 19 (L): N 119.252 119.252 116.899 2.353 RESID 19 (L): HA 5.299 5.299 5.478 -0.179 RESID 19 (L): CA 54.023 54.023 53.552 0.471 RESID 19 (L): CB 45.355 45.355 46.762 -1.407 RESID 19 (L): H 8.094 8.094 7.455 0.639 RESID 20 (V): N 116.729 116.729 113.361 3.368 RESID 20 (V): HA 4.508 4.508 4.488 0.020 RESID 20 (V): CA 59.261 59.261 59.343 -0.082 RESID 20 (V): CB 35.903 35.903 35.567 0.336 RESID 20 (V): H 9.548 9.548 8.729 0.819 RESID 21 (C): N 123.437 123.437 126.469 -3.032 RESID 21 (C): HA 4.603 4.603 4.452 0.151 RESID 21 (C): CA 55.401 55.401 58.452 -3.051 RESID 21 (C): CB 39.360 39.360 25.065 14.295 RESID 21 (C): H 8.936 8.936 8.971 -0.035 RESID 22 (S): N 124.898 124.898 121.958 2.940 RESID 22 (S): HA 4.458 4.458 4.433 0.025 RESID 22 (S): CA 57.364 57.364 58.181 -0.817 RESID 22 (S): CB 63.430 63.430 63.484 -0.054 RESID 22 (S): H 8.349 8.349 8.072 0.277 RESID 23 (R): N 132.391 132.391 127.972 4.419 RESID 23 (R): HA 4.002 4.002 4.127 -0.125 RESID 23 (R): CA 58.531 58.531 58.348 0.183 RESID 23 (R): CB 29.601 29.601 29.929 -0.328 RESID 23 (R): H 9.009 9.009 8.405 0.604 RESID 24 (R): N 117.241 117.241 117.285 -0.044 RESID 24 (R): HA 3.924 3.924 4.165 -0.241 RESID 24 (R): CA 57.748 57.748 57.843 -0.095 RESID 24 (R): CB 30.406 30.406 30.175 0.231 RESID 24 (R): H 7.945 7.945 8.087 -0.142 RESID 25 (H): N 111.143 111.143 115.160 -4.017 RESID 25 (H): HA 4.229 4.229 4.070 0.159 RESID 25 (H): CA 54.951 54.951 56.659 -1.708 RESID 25 (H): CB 27.979 27.979 30.011 -2.032 RESID 25 (H): H 7.326 7.326 7.447 -0.121 RESID 26 (G): N 106.585 106.585 106.387 0.198 RESID 26 (G): CA 46.592 46.592 44.913 1.679 RESID 26 (G): H 8.257 8.257 8.234 0.023 RESID 27 (W): N 114.076 114.076 117.058 -2.982 RESID 27 (W): HA 5.585 5.585 5.023 0.562 RESID 27 (W): CA 54.798 54.798 54.684 0.115 RESID 27 (W): CB 30.816 30.816 29.721 1.095 RESID 27 (W): H 6.816 6.816 7.085 -0.269 RESID 28 (C): N 120.417 120.417 121.405 -0.988 RESID 28 (C): HA 5.028 5.028 4.964 0.064 RESID 28 (C): CA 56.147 56.147 60.075 -3.928 RESID 28 (C): CB 41.586 41.586 25.440 16.146 RESID 28 (C): H 8.856 8.856 9.142 -0.286 RESID 29 (V): N 117.638 117.638 118.618 -0.980 RESID 29 (V): HA 4.928 4.928 4.877 0.051 RESID 29 (V): CA 59.347 59.347 59.154 0.193 RESID 29 (V): CB 35.527 35.527 34.775 0.752 RESID 29 (V): H 9.648 9.648 9.003 0.645 RESID 30 (W): N 120.857 120.857 121.847 -0.990 RESID 30 (W): HA 4.894 4.894 4.688 0.206 RESID 30 (W): CA 58.193 58.193 57.204 0.989 RESID 30 (W): CB 29.880 29.880 29.640 0.239 RESID 30 (W): H 7.875 7.875 8.743 -0.868 RESID 31 (D): N 122.575 122.575 124.298 -1.723 RESID 31 (D): HA 4.524 4.524 4.688 -0.164 RESID 31 (D): CA 54.155 54.155 54.469 -0.314 RESID 31 (D): CB 40.532 40.532 41.376 -0.844 RESID 31 (D): H 8.813 8.813 8.393 0.420 RESID 32 (G): CA 45.732 45.732 46.008 -0.276 RESID 32 (G): H 8.070 8.070 9.204 -1.134 RESID 33 (T): N 113.474 113.474 117.080 -3.606 RESID 33 (T): HA 4.311 4.311 4.625 -0.314 RESID 33 (T): CA 62.204 62.204 62.079 0.125 RESID 33 (T): CB 70.173 70.173 70.169 0.003 RESID 33 (T): H 8.040 8.040 7.873 0.167 RESID 34 (F): N 121.941 121.941 122.347 -0.406 RESID 34 (F): HA 4.570 4.570 4.582 -0.012 RESID 34 (F): CA 57.902 57.902 56.877 1.025 RESID 34 (F): CB 39.674 39.674 39.164 0.510 RESID 34 (F): H 8.282 8.282 8.154 0.128 N HA C CA CB H RESID 3 (R): -1.846 -0.351 ----- 2.978 -0.640 0.674 RESID 4 (Y): 2.285 -0.389 ----- 1.059 0.026 0.191 RESID 5 (W): ----- -0.567 ----- 1.169 -0.278 ----- RESID 6 (L): 1.455 -0.096 ----- 2.088 -0.617 0.160 RESID 7 (G): 4.872 ----- ----- -0.438 ----- 1.054 RESID 8 (G): 4.989 ----- ----- 2.235 ----- 0.860 RESID 9 (C): -0.263 0.585 ----- -2.021 15.097 0.215 RESID 10 (S): 1.364 -0.061 ----- 1.141 -0.960 -0.023 RESID 11 (A): 1.117 0.174 ----- -1.333 -0.517 0.136 RESID 12 (G): 1.039 ----- ----- 0.285 ----- -0.083 RESID 13 (Q): 1.875 -0.400 ----- 0.997 -2.813 0.985 RESID 14 (T): 2.557 -0.233 ----- 0.534 -0.956 0.039 RESID 15 (C): 3.026 0.175 ----- -3.541 12.895 0.504 RESID 16 (C): -1.203 0.200 ----- -5.993 11.602 0.437 RESID 17 (K): -3.648 -0.147 ----- 0.417 -0.624 -0.772 RESID 18 (H): -2.407 0.003 ----- -2.966 -2.607 -0.245 RESID 19 (L): 2.353 -0.179 ----- 0.471 -1.407 0.639 RESID 20 (V): 3.368 0.020 ----- -0.082 0.336 0.819 RESID 21 (C): -3.032 0.151 ----- -3.051 14.295 -0.035 RESID 22 (S): 2.940 0.025 ----- -0.817 -0.054 0.277 RESID 23 (R): 4.419 -0.125 ----- 0.183 -0.328 0.604 RESID 24 (R): -0.044 -0.241 ----- -0.095 0.231 -0.142 RESID 25 (H): -4.017 0.159 ----- -1.708 -2.032 -0.121 RESID 26 (G): 0.198 ----- ----- 1.679 ----- 0.023 RESID 27 (W): -2.982 0.562 ----- 0.115 1.095 -0.269 RESID 28 (C): -0.988 0.064 ----- -3.928 16.146 -0.286 RESID 29 (V): -0.980 0.051 ----- 0.193 0.752 0.645 RESID 30 (W): -0.990 0.206 ----- 0.989 0.239 -0.868 RESID 31 (D): -1.723 -0.164 ----- -0.314 -0.844 0.420 RESID 32 (G): ----- ----- ----- -0.276 ----- -1.134 RESID 33 (T): -3.606 -0.314 ----- 0.125 0.003 0.167 RESID 34 (F): -0.406 -0.012 ----- 1.025 0.510 0.128 DATA CS_STAT_INFO N RMS: 2.568 ppm Count: 31 Average Difference: -0.367 +/- 2.584 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 38 Average Difference: -0.013 +/- 0.281 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.941 ppm Count: 32 Average Difference: 0.278 +/- 1.952 ppm DATA CS_STAT_INFO CB RMS: 6.150 ppm Count: 27 Average Difference: -2.169 +/- 5.864 ppm DATA CS_STAT_INFO HN RMS: 0.534 ppm Count: 32 Average Difference: -0.171 +/- 0.514 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (C): N 120.737 120.737 119.099 1.638 RESID 2 (C): HA 4.824 4.824 4.604 0.220 RESID 2 (C): H 8.701 8.701 8.332 0.369 RESID 3 (R): N 120.701 120.701 122.562 -1.861 RESID 3 (R): HA 4.378 4.378 4.724 -0.346 RESID 3 (R): CA 58.154 58.154 55.194 2.960 RESID 3 (R): CB 31.725 31.725 32.335 -0.610 RESID 3 (R): H 8.970 8.970 8.302 0.668 RESID 4 (Y): N 122.006 122.006 119.750 2.256 RESID 4 (Y): HA 4.290 4.290 4.672 -0.382 RESID 4 (Y): CA 56.336 56.336 55.290 1.046 RESID 4 (Y): CB 39.097 39.097 39.060 0.037 RESID 4 (Y): H 8.190 8.190 7.992 0.198 RESID 5 (W): HA 3.614 3.614 4.185 -0.571 RESID 5 (W): CA 59.486 59.486 58.335 1.151 RESID 5 (W): CB 28.660 28.660 28.969 -0.309 RESID 6 (L): N 121.148 121.148 120.789 0.359 RESID 6 (L): HA 2.960 2.960 3.041 -0.081 RESID 6 (L): CA 57.019 57.019 54.746 2.273 RESID 6 (L): CB 38.251 38.251 39.075 -0.824 RESID 6 (L): H 8.701 8.701 8.607 0.095 RESID 7 (G): N 110.200 110.200 106.498 3.702 RESID 7 (G): CA 44.810 44.810 45.316 -0.506 RESID 7 (G): H 8.947 8.947 8.041 0.906 RESID 8 (G): N 110.973 110.973 105.829 5.144 RESID 8 (G): CA 46.602 46.602 44.386 2.216 RESID 8 (G): H 8.699 8.699 7.826 0.873 RESID 9 (C): N 117.019 117.019 118.116 -1.097 RESID 9 (C): HA 5.212 5.212 4.623 0.589 RESID 9 (C): CA 55.180 55.180 57.299 -2.119 RESID 9 (C): CB 44.919 44.919 29.889 15.030 RESID 9 (C): H 8.407 8.407 8.150 0.257 RESID 10 (S): N 116.524 116.524 115.056 1.468 RESID 10 (S): HA 4.384 4.384 4.441 -0.057 RESID 10 (S): CA 59.172 59.172 58.220 0.952 RESID 10 (S): CB 63.793 63.793 64.541 -0.748 RESID 10 (S): H 8.180 8.180 8.177 0.003 RESID 11 (A): N 124.635 124.635 123.465 1.170 RESID 11 (A): HA 4.459 4.459 4.293 0.166 RESID 11 (A): CA 52.665 52.665 53.912 -1.247 RESID 11 (A): CB 18.186 18.186 18.642 -0.456 RESID 11 (A): H 8.648 8.648 8.476 0.172 RESID 12 (G): N 106.219 106.219 104.914 1.305 RESID 12 (G): CA 45.331 45.331 45.203 0.128 RESID 12 (G): H 8.060 8.060 8.423 -0.363 RESID 13 (Q): N 121.578 121.578 119.785 1.793 RESID 13 (Q): HA 4.311 4.311 4.752 -0.441 RESID 13 (Q): CA 56.154 56.154 55.187 0.967 RESID 13 (Q): CB 28.679 28.679 31.573 -2.894 RESID 13 (Q): H 8.394 8.394 7.345 1.049 RESID 14 (T): N 115.982 115.982 113.392 2.590 RESID 14 (T): HA 4.359 4.359 4.626 -0.267 RESID 14 (T): CA 61.622 61.622 61.132 0.490 RESID 14 (T): CB 70.762 70.762 71.723 -0.961 RESID 14 (T): H 8.310 8.310 8.327 -0.017 RESID 15 (C): N 123.244 123.244 119.872 3.372 RESID 15 (C): HA 5.058 5.058 4.853 0.205 RESID 15 (C): CA 54.875 54.875 58.548 -3.674 RESID 15 (C): CB 41.213 41.213 29.023 12.191 RESID 15 (C): H 8.996 8.996 8.542 0.454 RESID 16 (C): N 121.708 121.708 122.928 -1.220 RESID 16 (C): HA 4.554 4.554 4.373 0.181 RESID 16 (C): CA 53.810 53.810 60.430 -6.620 RESID 16 (C): CB 39.668 39.668 28.424 11.244 RESID 16 (C): H 9.380 9.380 8.833 0.547 RESID 17 (K): N 117.934 117.934 121.625 -3.691 RESID 17 (K): HA 3.981 3.981 4.133 -0.152 RESID 17 (K): CA 58.334 58.334 57.928 0.406 RESID 17 (K): CB 32.515 32.515 33.154 -0.639 RESID 17 (K): H 7.931 7.931 8.709 -0.778 RESID 18 (H): N 112.381 112.381 114.701 -2.320 RESID 18 (H): HA 4.380 4.380 4.392 -0.012 RESID 18 (H): CA 54.449 54.449 57.412 -2.963 RESID 18 (H): CB 26.835 26.835 29.546 -2.711 RESID 18 (H): H 8.601 8.601 8.857 -0.256 RESID 19 (L): N 119.252 119.252 116.801 2.451 RESID 19 (L): HA 5.299 5.299 5.524 -0.225 RESID 19 (L): CA 54.023 54.023 53.584 0.438 RESID 19 (L): CB 45.355 45.355 47.020 -1.665 RESID 19 (L): H 8.094 8.094 7.480 0.614 RESID 20 (V): N 116.729 116.729 112.697 4.032 RESID 20 (V): HA 4.508 4.508 4.534 -0.026 RESID 20 (V): CA 59.261 59.261 59.625 -0.364 RESID 20 (V): CB 35.903 35.903 35.769 0.134 RESID 20 (V): H 9.548 9.548 8.814 0.734 RESID 21 (C): N 123.437 123.437 125.688 -2.251 RESID 21 (C): HA 4.603 4.603 4.460 0.143 RESID 21 (C): CA 55.401 55.401 58.561 -3.160 RESID 21 (C): CB 39.360 39.360 25.148 14.212 RESID 21 (C): H 8.936 8.936 8.869 0.067 RESID 22 (S): N 124.898 124.898 122.581 2.317 RESID 22 (S): HA 4.458 4.458 4.373 0.085 RESID 22 (S): CA 57.364 57.364 57.974 -0.610 RESID 22 (S): CB 63.430 63.430 63.469 -0.039 RESID 22 (S): H 8.349 8.349 8.069 0.280 RESID 23 (R): N 132.391 132.391 127.967 4.424 RESID 23 (R): HA 4.002 4.002 4.112 -0.110 RESID 23 (R): CA 58.531 58.531 58.473 0.058 RESID 23 (R): CB 29.601 29.601 29.982 -0.381 RESID 23 (R): H 9.009 9.009 8.368 0.641 RESID 24 (R): N 117.241 117.241 117.320 -0.079 RESID 24 (R): HA 3.924 3.924 4.157 -0.233 RESID 24 (R): CA 57.748 57.748 57.810 -0.062 RESID 24 (R): CB 30.406 30.406 30.099 0.307 RESID 24 (R): H 7.945 7.945 8.077 -0.132 RESID 25 (H): N 111.143 111.143 115.096 -3.953 RESID 25 (H): HA 4.229 4.229 4.055 0.174 RESID 25 (H): CA 54.951 54.951 56.644 -1.692 RESID 25 (H): CB 27.979 27.979 29.985 -2.006 RESID 25 (H): H 7.326 7.326 7.431 -0.105 RESID 26 (G): N 106.585 106.585 106.300 0.285 RESID 26 (G): CA 46.592 46.592 44.903 1.689 RESID 26 (G): H 8.257 8.257 8.215 0.042 RESID 27 (W): N 114.076 114.076 117.020 -2.944 RESID 27 (W): HA 5.585 5.585 5.028 0.557 RESID 27 (W): CA 54.798 54.798 54.673 0.124 RESID 27 (W): CB 30.816 30.816 29.729 1.087 RESID 27 (W): H 6.816 6.816 7.079 -0.263 RESID 28 (C): N 120.417 120.417 121.897 -1.480 RESID 28 (C): HA 5.028 5.028 5.024 0.004 RESID 28 (C): CA 56.147 56.147 60.461 -4.314 RESID 28 (C): CB 41.586 41.586 25.270 16.316 RESID 28 (C): H 8.856 8.856 9.164 -0.308 RESID 29 (V): N 117.638 117.638 118.343 -0.705 RESID 29 (V): HA 4.928 4.928 4.866 0.062 RESID 29 (V): CA 59.347 59.347 58.862 0.485 RESID 29 (V): CB 35.527 35.527 34.519 1.008 RESID 29 (V): H 9.648 9.648 8.930 0.718 RESID 30 (W): N 120.857 120.857 121.887 -1.030 RESID 30 (W): HA 4.894 4.894 4.706 0.188 RESID 30 (W): CA 58.193 58.193 56.734 1.459 RESID 30 (W): CB 29.880 29.880 29.375 0.505 RESID 30 (W): H 7.875 7.875 8.721 -0.846 RESID 31 (D): N 122.575 122.575 124.859 -2.284 RESID 31 (D): HA 4.524 4.524 4.685 -0.161 RESID 31 (D): CA 54.155 54.155 55.353 -1.198 RESID 31 (D): CB 40.532 40.532 41.217 -0.685 RESID 31 (D): H 8.813 8.813 8.317 0.496 RESID 32 (G): CA 45.732 45.732 45.870 -0.138 RESID 32 (G): H 8.070 8.070 9.018 -0.948 RESID 33 (T): N 113.474 113.474 114.630 -1.156 RESID 33 (T): HA 4.311 4.311 4.492 -0.181 RESID 33 (T): CA 62.204 62.204 61.749 0.455 RESID 33 (T): CB 70.173 70.173 70.065 0.108 RESID 33 (T): H 8.040 8.040 7.914 0.126 RESID 34 (F): N 121.941 121.941 121.943 -0.002 RESID 34 (F): HA 4.570 4.570 4.500 0.070 RESID 34 (F): CA 57.902 57.902 58.182 -0.280 RESID 34 (F): CB 39.674 39.674 39.163 0.511 RESID 34 (F): H 8.282 8.282 8.453 -0.171 N HA C CA CB H RESID 3 (R): -1.861 -0.346 ----- 2.960 -0.610 0.668 RESID 4 (Y): 2.256 -0.382 ----- 1.046 0.037 0.198 RESID 5 (W): ----- -0.571 ----- 1.151 -0.309 ----- RESID 6 (L): 0.359 -0.081 ----- 2.273 -0.824 0.095 RESID 7 (G): 3.702 ----- ----- -0.506 ----- 0.906 RESID 8 (G): 5.144 ----- ----- 2.216 ----- 0.873 RESID 9 (C): -1.097 0.589 ----- -2.119 15.030 0.257 RESID 10 (S): 1.468 -0.057 ----- 0.952 -0.748 0.003 RESID 11 (A): 1.170 0.166 ----- -1.247 -0.456 0.172 RESID 12 (G): 1.305 ----- ----- 0.128 ----- -0.363 RESID 13 (Q): 1.793 -0.441 ----- 0.967 -2.894 1.049 RESID 14 (T): 2.590 -0.267 ----- 0.490 -0.961 -0.017 RESID 15 (C): 3.372 0.205 ----- -3.674 12.191 0.454 RESID 16 (C): -1.220 0.181 ----- -6.620 11.244 0.547 RESID 17 (K): -3.691 -0.152 ----- 0.406 -0.639 -0.778 RESID 18 (H): -2.320 -0.012 ----- -2.963 -2.711 -0.256 RESID 19 (L): 2.451 -0.225 ----- 0.438 -1.665 0.614 RESID 20 (V): 4.032 -0.026 ----- -0.364 0.134 0.734 RESID 21 (C): -2.251 0.143 ----- -3.160 14.212 0.067 RESID 22 (S): 2.317 0.085 ----- -0.610 -0.039 0.280 RESID 23 (R): 4.424 -0.110 ----- 0.058 -0.381 0.641 RESID 24 (R): -0.079 -0.233 ----- -0.062 0.307 -0.132 RESID 25 (H): -3.953 0.174 ----- -1.692 -2.006 -0.105 RESID 26 (G): 0.285 ----- ----- 1.689 ----- 0.042 RESID 27 (W): -2.944 0.557 ----- 0.124 1.087 -0.263 RESID 28 (C): -1.480 0.004 ----- -4.314 16.316 -0.308 RESID 29 (V): -0.705 0.062 ----- 0.485 1.008 0.718 RESID 30 (W): -1.030 0.188 ----- 1.459 0.505 -0.846 RESID 31 (D): -2.284 -0.161 ----- -1.198 -0.685 0.496 RESID 32 (G): ----- ----- ----- -0.138 ----- -0.948 RESID 33 (T): -1.156 -0.181 ----- 0.455 0.108 0.126 RESID 34 (F): -0.002 0.070 ----- -0.280 0.511 -0.171 DATA CS_STAT_INFO N RMS: 2.454 ppm Count: 31 Average Difference: -0.395 +/- 2.462 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 38 Average Difference: -0.026 +/- 0.279 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.054 ppm Count: 32 Average Difference: 0.364 +/- 2.054 ppm DATA CS_STAT_INFO CB RMS: 6.081 ppm Count: 27 Average Difference: -2.139 +/- 5.801 ppm DATA CS_STAT_INFO HN RMS: 0.523 ppm Count: 32 Average Difference: -0.160 +/- 0.506 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (C): N 120.737 120.737 119.250 1.487 RESID 2 (C): HA 4.824 4.824 4.601 0.223 RESID 2 (C): H 8.701 8.701 8.363 0.338 RESID 3 (R): N 120.701 120.701 122.567 -1.866 RESID 3 (R): HA 4.378 4.378 4.726 -0.348 RESID 3 (R): CA 58.154 58.154 55.203 2.951 RESID 3 (R): CB 31.725 31.725 32.332 -0.607 RESID 3 (R): H 8.970 8.970 8.306 0.664 RESID 4 (Y): N 122.006 122.006 119.746 2.260 RESID 4 (Y): HA 4.290 4.290 4.677 -0.387 RESID 4 (Y): CA 56.336 56.336 55.285 1.050 RESID 4 (Y): CB 39.097 39.097 39.066 0.031 RESID 4 (Y): H 8.190 8.190 8.001 0.189 RESID 5 (W): HA 3.614 3.614 4.191 -0.577 RESID 5 (W): CA 59.486 59.486 58.329 1.157 RESID 5 (W): CB 28.660 28.660 28.976 -0.316 RESID 6 (L): N 121.148 121.148 120.062 1.086 RESID 6 (L): HA 2.960 2.960 3.073 -0.113 RESID 6 (L): CA 57.019 57.019 55.017 2.002 RESID 6 (L): CB 38.251 38.251 38.870 -0.619 RESID 6 (L): H 8.701 8.701 8.496 0.205 RESID 7 (G): N 110.200 110.200 105.248 4.952 RESID 7 (G): CA 44.810 44.810 45.143 -0.333 RESID 7 (G): H 8.947 8.947 7.764 1.183 RESID 8 (G): N 110.973 110.973 107.315 3.658 RESID 8 (G): CA 46.602 46.602 44.374 2.228 RESID 8 (G): H 8.699 8.699 7.825 0.874 RESID 9 (C): N 117.019 117.019 118.135 -1.116 RESID 9 (C): HA 5.212 5.212 4.704 0.508 RESID 9 (C): CA 55.180 55.180 57.572 -2.392 RESID 9 (C): CB 44.919 44.919 28.535 16.384 RESID 9 (C): H 8.407 8.407 8.324 0.083 RESID 10 (S): N 116.524 116.524 115.118 1.406 RESID 10 (S): HA 4.384 4.384 4.444 -0.060 RESID 10 (S): CA 59.172 59.172 58.029 1.143 RESID 10 (S): CB 63.793 63.793 64.757 -0.964 RESID 10 (S): H 8.180 8.180 8.207 -0.027 RESID 11 (A): N 124.635 124.635 123.453 1.182 RESID 11 (A): HA 4.459 4.459 4.288 0.171 RESID 11 (A): CA 52.665 52.665 53.976 -1.311 RESID 11 (A): CB 18.186 18.186 18.705 -0.519 RESID 11 (A): H 8.648 8.648 8.501 0.147 RESID 12 (G): N 106.219 106.219 104.936 1.283 RESID 12 (G): CA 45.331 45.331 45.200 0.131 RESID 12 (G): H 8.060 8.060 8.430 -0.370 RESID 13 (Q): N 121.578 121.578 120.012 1.566 RESID 13 (Q): HA 4.311 4.311 4.704 -0.393 RESID 13 (Q): CA 56.154 56.154 55.156 0.998 RESID 13 (Q): CB 28.679 28.679 31.448 -2.769 RESID 13 (Q): H 8.394 8.394 7.350 1.044 RESID 14 (T): N 115.982 115.982 113.391 2.591 RESID 14 (T): HA 4.359 4.359 4.652 -0.293 RESID 14 (T): CA 61.622 61.622 61.110 0.512 RESID 14 (T): CB 70.762 70.762 71.635 -0.873 RESID 14 (T): H 8.310 8.310 8.297 0.013 RESID 15 (C): N 123.244 123.244 119.903 3.341 RESID 15 (C): HA 5.058 5.058 4.863 0.195 RESID 15 (C): CA 54.875 54.875 58.623 -3.748 RESID 15 (C): CB 41.213 41.213 29.073 12.140 RESID 15 (C): H 8.996 8.996 8.483 0.513 RESID 16 (C): N 121.708 121.708 122.802 -1.094 RESID 16 (C): HA 4.554 4.554 4.338 0.216 RESID 16 (C): CA 53.810 53.810 60.170 -6.360 RESID 16 (C): CB 39.668 39.668 28.027 11.641 RESID 16 (C): H 9.380 9.380 8.954 0.426 RESID 17 (K): N 117.934 117.934 121.463 -3.529 RESID 17 (K): HA 3.981 3.981 4.153 -0.172 RESID 17 (K): CA 58.334 58.334 57.740 0.594 RESID 17 (K): CB 32.515 32.515 33.065 -0.550 RESID 17 (K): H 7.931 7.931 8.719 -0.788 RESID 18 (H): N 112.381 112.381 114.272 -1.891 RESID 18 (H): HA 4.380 4.380 4.398 -0.018 RESID 18 (H): CA 54.449 54.449 57.542 -3.093 RESID 18 (H): CB 26.835 26.835 29.542 -2.707 RESID 18 (H): H 8.601 8.601 8.836 -0.235 RESID 19 (L): N 119.252 119.252 116.824 2.428 RESID 19 (L): HA 5.299 5.299 5.465 -0.166 RESID 19 (L): CA 54.023 54.023 53.633 0.390 RESID 19 (L): CB 45.355 45.355 46.802 -1.447 RESID 19 (L): H 8.094 8.094 7.457 0.637 RESID 20 (V): N 116.729 116.729 113.179 3.550 RESID 20 (V): HA 4.508 4.508 4.497 0.011 RESID 20 (V): CA 59.261 59.261 59.690 -0.429 RESID 20 (V): CB 35.903 35.903 35.654 0.249 RESID 20 (V): H 9.548 9.548 8.776 0.772 RESID 21 (C): N 123.437 123.437 125.731 -2.294 RESID 21 (C): HA 4.603 4.603 4.502 0.101 RESID 21 (C): CA 55.401 55.401 58.662 -3.261 RESID 21 (C): CB 39.360 39.360 25.062 14.298 RESID 21 (C): H 8.936 8.936 8.869 0.067 RESID 22 (S): N 124.898 124.898 122.702 2.196 RESID 22 (S): HA 4.458 4.458 4.353 0.105 RESID 22 (S): CA 57.364 57.364 57.799 -0.435 RESID 22 (S): CB 63.430 63.430 63.186 0.244 RESID 22 (S): H 8.349 8.349 8.104 0.245 RESID 23 (R): N 132.391 132.391 127.718 4.673 RESID 23 (R): HA 4.002 4.002 4.060 -0.058 RESID 23 (R): CA 58.531 58.531 58.488 0.043 RESID 23 (R): CB 29.601 29.601 29.966 -0.365 RESID 23 (R): H 9.009 9.009 8.230 0.779 RESID 24 (R): N 117.241 117.241 117.620 -0.379 RESID 24 (R): HA 3.924 3.924 4.213 -0.289 RESID 24 (R): CA 57.748 57.748 57.134 0.614 RESID 24 (R): CB 30.406 30.406 30.050 0.356 RESID 24 (R): H 7.945 7.945 8.033 -0.088 RESID 25 (H): N 111.143 111.143 115.584 -4.441 RESID 25 (H): HA 4.229 4.229 3.942 0.287 RESID 25 (H): CA 54.951 54.951 56.962 -2.011 RESID 25 (H): CB 27.979 27.979 30.103 -2.124 RESID 25 (H): H 7.326 7.326 7.459 -0.133 RESID 26 (G): N 106.585 106.585 106.011 0.574 RESID 26 (G): CA 46.592 46.592 44.874 1.718 RESID 26 (G): H 8.257 8.257 8.233 0.024 RESID 27 (W): N 114.076 114.076 117.022 -2.946 RESID 27 (W): HA 5.585 5.585 5.024 0.561 RESID 27 (W): CA 54.798 54.798 54.675 0.123 RESID 27 (W): CB 30.816 30.816 29.734 1.082 RESID 27 (W): H 6.816 6.816 7.054 -0.238 RESID 28 (C): N 120.417 120.417 121.991 -1.574 RESID 28 (C): HA 5.028 5.028 5.007 0.021 RESID 28 (C): CA 56.147 56.147 60.501 -4.354 RESID 28 (C): CB 41.586 41.586 25.243 16.343 RESID 28 (C): H 8.856 8.856 9.165 -0.309 RESID 29 (V): N 117.638 117.638 118.426 -0.788 RESID 29 (V): HA 4.928 4.928 4.873 0.055 RESID 29 (V): CA 59.347 59.347 58.811 0.536 RESID 29 (V): CB 35.527 35.527 34.497 1.030 RESID 29 (V): H 9.648 9.648 8.955 0.693 RESID 30 (W): N 120.857 120.857 121.986 -1.129 RESID 30 (W): HA 4.894 4.894 4.704 0.190 RESID 30 (W): CA 58.193 58.193 56.761 1.432 RESID 30 (W): CB 29.880 29.880 29.376 0.504 RESID 30 (W): H 7.875 7.875 8.732 -0.857 RESID 31 (D): N 122.575 122.575 125.128 -2.553 RESID 31 (D): HA 4.524 4.524 4.746 -0.222 RESID 31 (D): CA 54.155 54.155 55.572 -1.417 RESID 31 (D): CB 40.532 40.532 41.178 -0.646 RESID 31 (D): H 8.813 8.813 8.366 0.447 RESID 32 (G): CA 45.732 45.732 45.900 -0.168 RESID 32 (G): H 8.070 8.070 9.012 -0.942 RESID 33 (T): N 113.474 113.474 115.217 -1.743 RESID 33 (T): HA 4.311 4.311 4.427 -0.116 RESID 33 (T): CA 62.204 62.204 61.994 0.210 RESID 33 (T): CB 70.173 70.173 69.906 0.266 RESID 33 (T): H 8.040 8.040 7.914 0.126 RESID 34 (F): N 121.941 121.941 122.842 -0.901 RESID 34 (F): HA 4.570 4.570 4.610 -0.040 RESID 34 (F): CA 57.902 57.902 57.881 0.021 RESID 34 (F): CB 39.674 39.674 39.267 0.407 RESID 34 (F): H 8.282 8.282 8.335 -0.053 N HA C CA CB H RESID 3 (R): -1.866 -0.348 ----- 2.951 -0.607 0.664 RESID 4 (Y): 2.260 -0.387 ----- 1.050 0.031 0.189 RESID 5 (W): ----- -0.577 ----- 1.157 -0.316 ----- RESID 6 (L): 1.086 -0.113 ----- 2.002 -0.619 0.205 RESID 7 (G): 4.952 ----- ----- -0.333 ----- 1.183 RESID 8 (G): 3.658 ----- ----- 2.228 ----- 0.874 RESID 9 (C): -1.116 0.508 ----- -2.392 16.384 0.083 RESID 10 (S): 1.406 -0.060 ----- 1.143 -0.964 -0.027 RESID 11 (A): 1.182 0.171 ----- -1.311 -0.519 0.147 RESID 12 (G): 1.283 ----- ----- 0.131 ----- -0.370 RESID 13 (Q): 1.566 -0.393 ----- 0.998 -2.769 1.044 RESID 14 (T): 2.591 -0.293 ----- 0.512 -0.873 0.013 RESID 15 (C): 3.341 0.195 ----- -3.748 12.140 0.513 RESID 16 (C): -1.094 0.216 ----- -6.360 11.641 0.426 RESID 17 (K): -3.529 -0.172 ----- 0.594 -0.550 -0.788 RESID 18 (H): -1.891 -0.018 ----- -3.093 -2.707 -0.235 RESID 19 (L): 2.428 -0.166 ----- 0.390 -1.447 0.637 RESID 20 (V): 3.550 0.011 ----- -0.429 0.249 0.772 RESID 21 (C): -2.294 0.101 ----- -3.261 14.298 0.067 RESID 22 (S): 2.196 0.105 ----- -0.435 0.244 0.245 RESID 23 (R): 4.673 -0.058 ----- 0.043 -0.365 0.779 RESID 24 (R): -0.379 -0.289 ----- 0.614 0.356 -0.088 RESID 25 (H): -4.441 0.287 ----- -2.011 -2.124 -0.133 RESID 26 (G): 0.574 ----- ----- 1.718 ----- 0.024 RESID 27 (W): -2.946 0.561 ----- 0.123 1.082 -0.238 RESID 28 (C): -1.574 0.021 ----- -4.354 16.343 -0.309 RESID 29 (V): -0.788 0.055 ----- 0.536 1.030 0.693 RESID 30 (W): -1.129 0.190 ----- 1.432 0.504 -0.857 RESID 31 (D): -2.553 -0.222 ----- -1.417 -0.646 0.447 RESID 32 (G): ----- ----- ----- -0.168 ----- -0.942 RESID 33 (T): -1.743 -0.116 ----- 0.210 0.266 0.126 RESID 34 (F): -0.901 -0.040 ----- 0.021 0.407 -0.053 DATA CS_STAT_INFO N RMS: 2.461 ppm Count: 31 Average Difference: -0.322 +/- 2.480 ppm DATA CS_STAT_INFO HA RMS: 0.272 ppm Count: 38 Average Difference: -0.022 +/- 0.275 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.066 ppm Count: 32 Average Difference: 0.358 +/- 2.067 ppm DATA CS_STAT_INFO CB RMS: 6.239 ppm Count: 27 Average Difference: -2.240 +/- 5.934 ppm DATA CS_STAT_INFO HN RMS: 0.540 ppm Count: 32 Average Difference: -0.170 +/- 0.521 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (C): N 120.737 120.737 119.044 1.693 RESID 2 (C): HA 4.824 4.824 4.570 0.254 RESID 2 (C): H 8.701 8.701 8.265 0.436 RESID 3 (R): N 120.701 120.701 122.545 -1.844 RESID 3 (R): HA 4.378 4.378 4.731 -0.353 RESID 3 (R): CA 58.154 58.154 55.180 2.974 RESID 3 (R): CB 31.725 31.725 32.354 -0.629 RESID 3 (R): H 8.970 8.970 8.306 0.664 RESID 4 (Y): N 122.006 122.006 119.755 2.251 RESID 4 (Y): HA 4.290 4.290 4.682 -0.392 RESID 4 (Y): CA 56.336 56.336 55.307 1.029 RESID 4 (Y): CB 39.097 39.097 39.063 0.034 RESID 4 (Y): H 8.190 8.190 8.004 0.186 RESID 5 (W): HA 3.614 3.614 4.179 -0.565 RESID 5 (W): CA 59.486 59.486 58.323 1.163 RESID 5 (W): CB 28.660 28.660 28.951 -0.291 RESID 6 (L): N 121.148 121.148 120.779 0.369 RESID 6 (L): HA 2.960 2.960 3.040 -0.080 RESID 6 (L): CA 57.019 57.019 54.740 2.279 RESID 6 (L): CB 38.251 38.251 39.063 -0.812 RESID 6 (L): H 8.701 8.701 8.596 0.105 RESID 7 (G): N 110.200 110.200 106.568 3.632 RESID 7 (G): CA 44.810 44.810 45.357 -0.547 RESID 7 (G): H 8.947 8.947 8.031 0.916 RESID 8 (G): N 110.973 110.973 105.921 5.052 RESID 8 (G): CA 46.602 46.602 44.363 2.239 RESID 8 (G): H 8.699 8.699 7.817 0.882 RESID 9 (C): N 117.019 117.019 118.176 -1.157 RESID 9 (C): HA 5.212 5.212 4.626 0.586 RESID 9 (C): CA 55.180 55.180 57.318 -2.138 RESID 9 (C): CB 44.919 44.919 29.917 15.002 RESID 9 (C): H 8.407 8.407 8.152 0.256 RESID 10 (S): N 116.524 116.524 115.045 1.479 RESID 10 (S): HA 4.384 4.384 4.444 -0.060 RESID 10 (S): CA 59.172 59.172 58.295 0.877 RESID 10 (S): CB 63.793 63.793 64.532 -0.739 RESID 10 (S): H 8.180 8.180 8.176 0.004 RESID 11 (A): N 124.635 124.635 123.466 1.169 RESID 11 (A): HA 4.459 4.459 4.296 0.163 RESID 11 (A): CA 52.665 52.665 53.915 -1.250 RESID 11 (A): CB 18.186 18.186 18.638 -0.452 RESID 11 (A): H 8.648 8.648 8.474 0.174 RESID 12 (G): N 106.219 106.219 104.896 1.323 RESID 12 (G): CA 45.331 45.331 45.205 0.127 RESID 12 (G): H 8.060 8.060 8.424 -0.364 RESID 13 (Q): N 121.578 121.578 120.021 1.557 RESID 13 (Q): HA 4.311 4.311 4.707 -0.396 RESID 13 (Q): CA 56.154 56.154 55.163 0.991 RESID 13 (Q): CB 28.679 28.679 31.447 -2.768 RESID 13 (Q): H 8.394 8.394 7.408 0.986 RESID 14 (T): N 115.982 115.982 113.393 2.589 RESID 14 (T): HA 4.359 4.359 4.653 -0.294 RESID 14 (T): CA 61.622 61.622 61.099 0.523 RESID 14 (T): CB 70.762 70.762 71.644 -0.882 RESID 14 (T): H 8.310 8.310 8.301 0.009 RESID 15 (C): N 123.244 123.244 119.883 3.361 RESID 15 (C): HA 5.058 5.058 4.857 0.201 RESID 15 (C): CA 54.875 54.875 58.599 -3.724 RESID 15 (C): CB 41.213 41.213 29.087 12.126 RESID 15 (C): H 8.996 8.996 8.479 0.517 RESID 16 (C): N 121.708 121.708 122.758 -1.050 RESID 16 (C): HA 4.554 4.554 4.345 0.209 RESID 16 (C): CA 53.810 53.810 60.023 -6.213 RESID 16 (C): CB 39.668 39.668 28.035 11.633 RESID 16 (C): H 9.380 9.380 8.953 0.427 RESID 17 (K): N 117.934 117.934 121.527 -3.593 RESID 17 (K): HA 3.981 3.981 4.139 -0.158 RESID 17 (K): CA 58.334 58.334 57.811 0.523 RESID 17 (K): CB 32.515 32.515 33.107 -0.592 RESID 17 (K): H 7.931 7.931 8.702 -0.771 RESID 18 (H): N 112.381 112.381 114.567 -2.186 RESID 18 (H): HA 4.380 4.380 4.376 0.004 RESID 18 (H): CA 54.449 54.449 57.407 -2.958 RESID 18 (H): CB 26.835 26.835 29.442 -2.607 RESID 18 (H): H 8.601 8.601 8.837 -0.236 RESID 19 (L): N 119.252 119.252 116.825 2.427 RESID 19 (L): HA 5.299 5.299 5.462 -0.163 RESID 19 (L): CA 54.023 54.023 53.575 0.448 RESID 19 (L): CB 45.355 45.355 46.815 -1.460 RESID 19 (L): H 8.094 8.094 7.440 0.654 RESID 20 (V): N 116.729 116.729 113.645 3.084 RESID 20 (V): HA 4.508 4.508 4.444 0.064 RESID 20 (V): CA 59.261 59.261 59.694 -0.432 RESID 20 (V): CB 35.903 35.903 35.296 0.607 RESID 20 (V): H 9.548 9.548 8.713 0.835 RESID 21 (C): N 123.437 123.437 126.076 -2.639 RESID 21 (C): HA 4.603 4.603 4.495 0.108 RESID 21 (C): CA 55.401 55.401 58.709 -3.308 RESID 21 (C): CB 39.360 39.360 25.135 14.225 RESID 21 (C): H 8.936 8.936 8.814 0.122 RESID 22 (S): N 124.898 124.898 122.864 2.034 RESID 22 (S): HA 4.458 4.458 4.455 0.003 RESID 22 (S): CA 57.364 57.364 57.833 -0.469 RESID 22 (S): CB 63.430 63.430 63.097 0.333 RESID 22 (S): H 8.349 8.349 8.086 0.263 RESID 23 (R): N 132.391 132.391 127.307 5.084 RESID 23 (R): HA 4.002 4.002 4.106 -0.104 RESID 23 (R): CA 58.531 58.531 58.457 0.074 RESID 23 (R): CB 29.601 29.601 30.016 -0.415 RESID 23 (R): H 9.009 9.009 8.362 0.647 RESID 24 (R): N 117.241 117.241 117.102 0.139 RESID 24 (R): HA 3.924 3.924 4.184 -0.260 RESID 24 (R): CA 57.748 57.748 57.704 0.044 RESID 24 (R): CB 30.406 30.406 30.194 0.212 RESID 24 (R): H 7.945 7.945 8.049 -0.104 RESID 25 (H): N 111.143 111.143 115.216 -4.073 RESID 25 (H): HA 4.229 4.229 4.059 0.170 RESID 25 (H): CA 54.951 54.951 56.692 -1.741 RESID 25 (H): CB 27.979 27.979 29.973 -1.994 RESID 25 (H): H 7.326 7.326 7.457 -0.131 RESID 26 (G): N 106.585 106.585 106.316 0.269 RESID 26 (G): CA 46.592 46.592 44.905 1.687 RESID 26 (G): H 8.257 8.257 8.229 0.028 RESID 27 (W): N 114.076 114.076 117.047 -2.971 RESID 27 (W): HA 5.585 5.585 5.030 0.555 RESID 27 (W): CA 54.798 54.798 54.679 0.119 RESID 27 (W): CB 30.816 30.816 29.732 1.084 RESID 27 (W): H 6.816 6.816 7.079 -0.263 RESID 28 (C): N 120.417 120.417 122.012 -1.595 RESID 28 (C): HA 5.028 5.028 5.004 0.024 RESID 28 (C): CA 56.147 56.147 60.475 -4.328 RESID 28 (C): CB 41.586 41.586 25.225 16.361 RESID 28 (C): H 8.856 8.856 9.164 -0.308 RESID 29 (V): N 117.638 117.638 119.581 -1.943 RESID 29 (V): HA 4.928 4.928 4.790 0.138 RESID 29 (V): CA 59.347 59.347 58.292 1.055 RESID 29 (V): CB 35.527 35.527 34.011 1.516 RESID 29 (V): H 9.648 9.648 9.043 0.605 RESID 30 (W): N 120.857 120.857 121.695 -0.838 RESID 30 (W): HA 4.894 4.894 4.664 0.230 RESID 30 (W): CA 58.193 58.193 56.877 1.316 RESID 30 (W): CB 29.880 29.880 29.764 0.116 RESID 30 (W): H 7.875 7.875 8.671 -0.796 RESID 31 (D): N 122.575 122.575 124.382 -1.807 RESID 31 (D): HA 4.524 4.524 4.683 -0.159 RESID 31 (D): CA 54.155 54.155 54.453 -0.298 RESID 31 (D): CB 40.532 40.532 41.229 -0.697 RESID 31 (D): H 8.813 8.813 8.377 0.435 RESID 32 (G): CA 45.732 45.732 45.763 -0.031 RESID 32 (G): H 8.070 8.070 9.201 -1.131 RESID 33 (T): N 113.474 113.474 116.003 -2.529 RESID 33 (T): HA 4.311 4.311 4.526 -0.215 RESID 33 (T): CA 62.204 62.204 61.439 0.765 RESID 33 (T): CB 70.173 70.173 69.639 0.534 RESID 33 (T): H 8.040 8.040 7.933 0.107 RESID 34 (F): N 121.941 121.941 121.220 0.721 RESID 34 (F): HA 4.570 4.570 4.558 0.012 RESID 34 (F): CA 57.902 57.902 58.340 -0.438 RESID 34 (F): CB 39.674 39.674 39.257 0.417 RESID 34 (F): H 8.282 8.282 8.275 0.007 N HA C CA CB H RESID 3 (R): -1.844 -0.353 ----- 2.974 -0.629 0.664 RESID 4 (Y): 2.251 -0.392 ----- 1.029 0.034 0.186 RESID 5 (W): ----- -0.565 ----- 1.163 -0.291 ----- RESID 6 (L): 0.369 -0.080 ----- 2.279 -0.812 0.105 RESID 7 (G): 3.632 ----- ----- -0.547 ----- 0.916 RESID 8 (G): 5.052 ----- ----- 2.239 ----- 0.882 RESID 9 (C): -1.157 0.586 ----- -2.138 15.002 0.256 RESID 10 (S): 1.479 -0.060 ----- 0.877 -0.739 0.004 RESID 11 (A): 1.169 0.163 ----- -1.250 -0.452 0.174 RESID 12 (G): 1.323 ----- ----- 0.127 ----- -0.364 RESID 13 (Q): 1.557 -0.396 ----- 0.991 -2.768 0.986 RESID 14 (T): 2.589 -0.294 ----- 0.523 -0.882 0.009 RESID 15 (C): 3.361 0.201 ----- -3.724 12.126 0.517 RESID 16 (C): -1.050 0.209 ----- -6.213 11.633 0.427 RESID 17 (K): -3.593 -0.158 ----- 0.523 -0.592 -0.771 RESID 18 (H): -2.186 0.004 ----- -2.958 -2.607 -0.236 RESID 19 (L): 2.427 -0.163 ----- 0.448 -1.460 0.654 RESID 20 (V): 3.084 0.064 ----- -0.432 0.607 0.835 RESID 21 (C): -2.639 0.108 ----- -3.308 14.225 0.122 RESID 22 (S): 2.034 0.003 ----- -0.469 0.333 0.263 RESID 23 (R): 5.084 -0.104 ----- 0.074 -0.415 0.647 RESID 24 (R): 0.139 -0.260 ----- 0.044 0.212 -0.104 RESID 25 (H): -4.073 0.170 ----- -1.741 -1.994 -0.131 RESID 26 (G): 0.269 ----- ----- 1.687 ----- 0.028 RESID 27 (W): -2.971 0.555 ----- 0.119 1.084 -0.263 RESID 28 (C): -1.595 0.024 ----- -4.328 16.361 -0.308 RESID 29 (V): -1.943 0.138 ----- 1.055 1.516 0.605 RESID 30 (W): -0.838 0.230 ----- 1.316 0.116 -0.796 RESID 31 (D): -1.807 -0.159 ----- -0.298 -0.697 0.435 RESID 32 (G): ----- ----- ----- -0.031 ----- -1.131 RESID 33 (T): -2.529 -0.215 ----- 0.765 0.534 0.107 RESID 34 (F): 0.721 0.012 ----- -0.438 0.417 0.007 DATA CS_STAT_INFO N RMS: 2.483 ppm Count: 31 Average Difference: -0.323 +/- 2.502 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 38 Average Difference: -0.026 +/- 0.278 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.026 ppm Count: 32 Average Difference: 0.301 +/- 2.035 ppm DATA CS_STAT_INFO CB RMS: 6.105 ppm Count: 27 Average Difference: -2.217 +/- 5.796 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 32 Average Difference: -0.161 +/- 0.510 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (C): N 120.737 120.737 119.083 1.654 RESID 2 (C): HA 4.824 4.824 4.618 0.206 RESID 2 (C): H 8.701 8.701 8.331 0.370 RESID 3 (R): N 120.701 120.701 122.537 -1.836 RESID 3 (R): HA 4.378 4.378 4.729 -0.351 RESID 3 (R): CA 58.154 58.154 55.178 2.975 RESID 3 (R): CB 31.725 31.725 32.363 -0.638 RESID 3 (R): H 8.970 8.970 8.298 0.672 RESID 4 (Y): N 122.006 122.006 119.783 2.223 RESID 4 (Y): HA 4.290 4.290 4.683 -0.393 RESID 4 (Y): CA 56.336 56.336 55.309 1.027 RESID 4 (Y): CB 39.097 39.097 39.061 0.036 RESID 4 (Y): H 8.190 8.190 8.001 0.189 RESID 5 (W): HA 3.614 3.614 4.181 -0.567 RESID 5 (W): CA 59.486 59.486 58.326 1.160 RESID 5 (W): CB 28.660 28.660 28.951 -0.291 RESID 6 (L): N 121.148 121.148 120.764 0.384 RESID 6 (L): HA 2.960 2.960 3.039 -0.079 RESID 6 (L): CA 57.019 57.019 54.742 2.277 RESID 6 (L): CB 38.251 38.251 39.059 -0.808 RESID 6 (L): H 8.701 8.701 8.593 0.108 RESID 7 (G): N 110.200 110.200 107.176 3.024 RESID 7 (G): CA 44.810 44.810 45.278 -0.468 RESID 7 (G): H 8.947 8.947 7.940 1.007 RESID 8 (G): N 110.973 110.973 107.166 3.807 RESID 8 (G): CA 46.602 46.602 44.406 2.196 RESID 8 (G): H 8.699 8.699 8.093 0.606 RESID 9 (C): N 117.019 117.019 118.293 -1.274 RESID 9 (C): HA 5.212 5.212 4.666 0.546 RESID 9 (C): CA 55.180 55.180 57.089 -1.909 RESID 9 (C): CB 44.919 44.919 28.600 16.319 RESID 9 (C): H 8.407 8.407 8.185 0.222 RESID 10 (S): N 116.524 116.524 115.093 1.431 RESID 10 (S): HA 4.384 4.384 4.452 -0.068 RESID 10 (S): CA 59.172 59.172 58.255 0.917 RESID 10 (S): CB 63.793 63.793 64.676 -0.883 RESID 10 (S): H 8.180 8.180 8.195 -0.015 RESID 11 (A): N 124.635 124.635 123.384 1.251 RESID 11 (A): HA 4.459 4.459 4.295 0.164 RESID 11 (A): CA 52.665 52.665 53.962 -1.297 RESID 11 (A): CB 18.186 18.186 18.678 -0.492 RESID 11 (A): H 8.648 8.648 8.489 0.159 RESID 12 (G): N 106.219 106.219 105.526 0.693 RESID 12 (G): CA 45.331 45.331 45.015 0.316 RESID 12 (G): H 8.060 8.060 8.109 -0.049 RESID 13 (Q): N 121.578 121.578 119.603 1.975 RESID 13 (Q): HA 4.311 4.311 4.617 -0.306 RESID 13 (Q): CA 56.154 56.154 55.020 1.134 RESID 13 (Q): CB 28.679 28.679 31.341 -2.662 RESID 13 (Q): H 8.394 8.394 7.428 0.966 RESID 14 (T): N 115.982 115.982 113.402 2.580 RESID 14 (T): HA 4.359 4.359 4.593 -0.234 RESID 14 (T): CA 61.622 61.622 61.069 0.553 RESID 14 (T): CB 70.762 70.762 71.696 -0.934 RESID 14 (T): H 8.310 8.310 8.269 0.041 RESID 15 (C): N 123.244 123.244 120.129 3.115 RESID 15 (C): HA 5.058 5.058 4.879 0.179 RESID 15 (C): CA 54.875 54.875 58.374 -3.499 RESID 15 (C): CB 41.213 41.213 28.464 12.749 RESID 15 (C): H 8.996 8.996 8.478 0.518 RESID 16 (C): N 121.708 121.708 122.810 -1.102 RESID 16 (C): HA 4.554 4.554 4.357 0.197 RESID 16 (C): CA 53.810 53.810 59.806 -5.996 RESID 16 (C): CB 39.668 39.668 28.067 11.601 RESID 16 (C): H 9.380 9.380 8.942 0.438 RESID 17 (K): N 117.934 117.934 121.496 -3.562 RESID 17 (K): HA 3.981 3.981 4.129 -0.148 RESID 17 (K): CA 58.334 58.334 57.894 0.440 RESID 17 (K): CB 32.515 32.515 33.128 -0.613 RESID 17 (K): H 7.931 7.931 8.700 -0.769 RESID 18 (H): N 112.381 112.381 114.557 -2.176 RESID 18 (H): HA 4.380 4.380 4.378 0.002 RESID 18 (H): CA 54.449 54.449 57.284 -2.835 RESID 18 (H): CB 26.835 26.835 29.649 -2.814 RESID 18 (H): H 8.601 8.601 8.850 -0.249 RESID 19 (L): N 119.252 119.252 116.693 2.559 RESID 19 (L): HA 5.299 5.299 5.460 -0.161 RESID 19 (L): CA 54.023 54.023 53.584 0.439 RESID 19 (L): CB 45.355 45.355 46.927 -1.572 RESID 19 (L): H 8.094 8.094 7.435 0.659 RESID 20 (V): N 116.729 116.729 112.686 4.043 RESID 20 (V): HA 4.508 4.508 4.464 0.044 RESID 20 (V): CA 59.261 59.261 59.884 -0.623 RESID 20 (V): CB 35.903 35.903 35.656 0.247 RESID 20 (V): H 9.548 9.548 8.616 0.932 RESID 21 (C): N 123.437 123.437 126.071 -2.634 RESID 21 (C): HA 4.603 4.603 4.498 0.105 RESID 21 (C): CA 55.401 55.401 58.685 -3.284 RESID 21 (C): CB 39.360 39.360 25.131 14.229 RESID 21 (C): H 8.936 8.936 8.827 0.109 RESID 22 (S): N 124.898 124.898 124.179 0.719 RESID 22 (S): HA 4.458 4.458 4.474 -0.016 RESID 22 (S): CA 57.364 57.364 57.500 -0.136 RESID 22 (S): CB 63.430 63.430 63.179 0.251 RESID 22 (S): H 8.349 8.349 8.132 0.217 RESID 23 (R): N 132.391 132.391 127.305 5.086 RESID 23 (R): HA 4.002 4.002 4.093 -0.091 RESID 23 (R): CA 58.531 58.531 58.566 -0.035 RESID 23 (R): CB 29.601 29.601 30.072 -0.471 RESID 23 (R): H 9.009 9.009 8.368 0.641 RESID 24 (R): N 117.241 117.241 116.816 0.425 RESID 24 (R): HA 3.924 3.924 4.182 -0.258 RESID 24 (R): CA 57.748 57.748 57.669 0.079 RESID 24 (R): CB 30.406 30.406 30.254 0.152 RESID 24 (R): H 7.945 7.945 8.033 -0.088 RESID 25 (H): N 111.143 111.143 115.231 -4.088 RESID 25 (H): HA 4.229 4.229 4.062 0.167 RESID 25 (H): CA 54.951 54.951 56.761 -1.810 RESID 25 (H): CB 27.979 27.979 29.963 -1.984 RESID 25 (H): H 7.326 7.326 7.470 -0.144 RESID 26 (G): N 106.585 106.585 106.339 0.246 RESID 26 (G): CA 46.592 46.592 44.908 1.684 RESID 26 (G): H 8.257 8.257 8.236 0.021 RESID 27 (W): N 114.076 114.076 117.064 -2.988 RESID 27 (W): HA 5.585 5.585 5.027 0.558 RESID 27 (W): CA 54.798 54.798 54.679 0.119 RESID 27 (W): CB 30.816 30.816 29.730 1.086 RESID 27 (W): H 6.816 6.816 7.078 -0.262 RESID 28 (C): N 120.417 120.417 122.038 -1.621 RESID 28 (C): HA 5.028 5.028 5.004 0.024 RESID 28 (C): CA 56.147 56.147 60.488 -4.341 RESID 28 (C): CB 41.586 41.586 25.244 16.342 RESID 28 (C): H 8.856 8.856 9.163 -0.307 RESID 29 (V): N 117.638 117.638 119.614 -1.976 RESID 29 (V): HA 4.928 4.928 4.790 0.138 RESID 29 (V): CA 59.347 59.347 58.246 1.101 RESID 29 (V): CB 35.527 35.527 34.021 1.506 RESID 29 (V): H 9.648 9.648 9.049 0.599 RESID 30 (W): N 120.857 120.857 121.549 -0.692 RESID 30 (W): HA 4.894 4.894 4.655 0.239 RESID 30 (W): CA 58.193 58.193 56.917 1.276 RESID 30 (W): CB 29.880 29.880 29.758 0.122 RESID 30 (W): H 7.875 7.875 8.680 -0.805 RESID 31 (D): N 122.575 122.575 124.128 -1.553 RESID 31 (D): HA 4.524 4.524 4.684 -0.160 RESID 31 (D): CA 54.155 54.155 54.316 -0.161 RESID 31 (D): CB 40.532 40.532 41.264 -0.732 RESID 31 (D): H 8.813 8.813 8.375 0.438 RESID 32 (G): CA 45.732 45.732 45.890 -0.158 RESID 32 (G): H 8.070 8.070 9.222 -1.152 RESID 33 (T): N 113.474 113.474 116.818 -3.344 RESID 33 (T): HA 4.311 4.311 4.586 -0.275 RESID 33 (T): CA 62.204 62.204 62.371 -0.168 RESID 33 (T): CB 70.173 70.173 69.980 0.193 RESID 33 (T): H 8.040 8.040 7.819 0.221 RESID 34 (F): N 121.941 121.941 121.583 0.358 RESID 34 (F): HA 4.570 4.570 4.595 -0.025 RESID 34 (F): CA 57.902 57.902 57.206 0.696 RESID 34 (F): CB 39.674 39.674 39.233 0.441 RESID 34 (F): H 8.282 8.282 8.073 0.209 N HA C CA CB H RESID 3 (R): -1.836 -0.351 ----- 2.975 -0.638 0.672 RESID 4 (Y): 2.223 -0.393 ----- 1.027 0.036 0.189 RESID 5 (W): ----- -0.567 ----- 1.160 -0.291 ----- RESID 6 (L): 0.384 -0.079 ----- 2.277 -0.808 0.108 RESID 7 (G): 3.024 ----- ----- -0.468 ----- 1.007 RESID 8 (G): 3.807 ----- ----- 2.196 ----- 0.606 RESID 9 (C): -1.274 0.546 ----- -1.909 16.319 0.222 RESID 10 (S): 1.431 -0.068 ----- 0.917 -0.883 -0.015 RESID 11 (A): 1.251 0.164 ----- -1.297 -0.492 0.159 RESID 12 (G): 0.693 ----- ----- 0.316 ----- -0.049 RESID 13 (Q): 1.975 -0.306 ----- 1.134 -2.662 0.966 RESID 14 (T): 2.580 -0.234 ----- 0.553 -0.934 0.041 RESID 15 (C): 3.115 0.179 ----- -3.499 12.749 0.518 RESID 16 (C): -1.102 0.197 ----- -5.996 11.601 0.438 RESID 17 (K): -3.562 -0.148 ----- 0.440 -0.613 -0.769 RESID 18 (H): -2.176 0.002 ----- -2.835 -2.814 -0.249 RESID 19 (L): 2.559 -0.161 ----- 0.439 -1.572 0.659 RESID 20 (V): 4.043 0.044 ----- -0.623 0.247 0.932 RESID 21 (C): -2.634 0.105 ----- -3.284 14.229 0.109 RESID 22 (S): 0.719 -0.016 ----- -0.136 0.251 0.217 RESID 23 (R): 5.086 -0.091 ----- -0.035 -0.471 0.641 RESID 24 (R): 0.425 -0.258 ----- 0.079 0.152 -0.088 RESID 25 (H): -4.088 0.167 ----- -1.810 -1.984 -0.144 RESID 26 (G): 0.246 ----- ----- 1.684 ----- 0.021 RESID 27 (W): -2.988 0.558 ----- 0.119 1.086 -0.262 RESID 28 (C): -1.621 0.024 ----- -4.341 16.342 -0.307 RESID 29 (V): -1.976 0.138 ----- 1.101 1.506 0.599 RESID 30 (W): -0.692 0.239 ----- 1.276 0.122 -0.805 RESID 31 (D): -1.553 -0.160 ----- -0.161 -0.732 0.438 RESID 32 (G): ----- ----- ----- -0.158 ----- -1.152 RESID 33 (T): -3.344 -0.275 ----- -0.168 0.193 0.221 RESID 34 (F): 0.358 -0.025 ----- 0.696 0.441 0.209 DATA CS_STAT_INFO N RMS: 2.425 ppm Count: 31 Average Difference: -0.217 +/- 2.455 ppm DATA CS_STAT_INFO HA RMS: 0.273 ppm Count: 38 Average Difference: -0.011 +/- 0.276 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.981 ppm Count: 32 Average Difference: 0.260 +/- 1.995 ppm DATA CS_STAT_INFO CB RMS: 6.273 ppm Count: 27 Average Difference: -2.236 +/- 5.972 ppm DATA CS_STAT_INFO HN RMS: 0.522 ppm Count: 32 Average Difference: -0.172 +/- 0.501 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (C): N 120.737 120.737 119.198 1.539 RESID 2 (C): HA 4.824 4.824 4.637 0.187 RESID 2 (C): H 8.701 8.701 8.256 0.445 RESID 3 (R): N 120.701 120.701 122.558 -1.857 RESID 3 (R): HA 4.378 4.378 4.731 -0.353 RESID 3 (R): CA 58.154 58.154 55.187 2.967 RESID 3 (R): CB 31.725 31.725 32.355 -0.630 RESID 3 (R): H 8.970 8.970 8.299 0.671 RESID 4 (Y): N 122.006 122.006 119.715 2.291 RESID 4 (Y): HA 4.290 4.290 4.686 -0.396 RESID 4 (Y): CA 56.336 56.336 55.278 1.058 RESID 4 (Y): CB 39.097 39.097 39.079 0.018 RESID 4 (Y): H 8.190 8.190 8.004 0.186 RESID 5 (W): HA 3.614 3.614 4.183 -0.569 RESID 5 (W): CA 59.486 59.486 58.314 1.172 RESID 5 (W): CB 28.660 28.660 28.949 -0.289 RESID 6 (L): N 121.148 121.148 120.771 0.377 RESID 6 (L): HA 2.960 2.960 3.037 -0.077 RESID 6 (L): CA 57.019 57.019 54.741 2.278 RESID 6 (L): CB 38.251 38.251 39.061 -0.810 RESID 6 (L): H 8.701 8.701 8.590 0.111 RESID 7 (G): N 110.200 110.200 107.045 3.155 RESID 7 (G): CA 44.810 44.810 45.273 -0.463 RESID 7 (G): H 8.947 8.947 7.938 1.009 RESID 8 (G): N 110.973 110.973 107.256 3.717 RESID 8 (G): CA 46.602 46.602 44.409 2.193 RESID 8 (G): H 8.699 8.699 8.078 0.621 RESID 9 (C): N 117.019 117.019 118.454 -1.435 RESID 9 (C): HA 5.212 5.212 4.677 0.535 RESID 9 (C): CA 55.180 55.180 56.941 -1.761 RESID 9 (C): CB 44.919 44.919 28.686 16.233 RESID 9 (C): H 8.407 8.407 8.178 0.229 RESID 10 (S): N 116.524 116.524 115.028 1.496 RESID 10 (S): HA 4.384 4.384 4.443 -0.059 RESID 10 (S): CA 59.172 59.172 58.365 0.806 RESID 10 (S): CB 63.793 63.793 64.506 -0.713 RESID 10 (S): H 8.180 8.180 8.159 0.021 RESID 11 (A): N 124.635 124.635 123.459 1.176 RESID 11 (A): HA 4.459 4.459 4.295 0.164 RESID 11 (A): CA 52.665 52.665 53.911 -1.246 RESID 11 (A): CB 18.186 18.186 18.626 -0.440 RESID 11 (A): H 8.648 8.648 8.467 0.181 RESID 12 (G): N 106.219 106.219 105.430 0.789 RESID 12 (G): CA 45.331 45.331 45.014 0.317 RESID 12 (G): H 8.060 8.060 8.123 -0.063 RESID 13 (Q): N 121.578 121.578 119.884 1.694 RESID 13 (Q): HA 4.311 4.311 4.630 -0.319 RESID 13 (Q): CA 56.154 56.154 55.155 0.999 RESID 13 (Q): CB 28.679 28.679 31.245 -2.566 RESID 13 (Q): H 8.394 8.394 7.368 1.026 RESID 14 (T): N 115.982 115.982 113.418 2.564 RESID 14 (T): HA 4.359 4.359 4.653 -0.294 RESID 14 (T): CA 61.622 61.622 61.113 0.509 RESID 14 (T): CB 70.762 70.762 71.650 -0.888 RESID 14 (T): H 8.310 8.310 8.303 0.007 RESID 15 (C): N 123.244 123.244 119.923 3.321 RESID 15 (C): HA 5.058 5.058 4.861 0.197 RESID 15 (C): CA 54.875 54.875 58.613 -3.738 RESID 15 (C): CB 41.213 41.213 29.059 12.154 RESID 15 (C): H 8.996 8.996 8.482 0.514 RESID 16 (C): N 121.708 121.708 122.840 -1.132 RESID 16 (C): HA 4.554 4.554 4.326 0.228 RESID 16 (C): CA 53.810 53.810 60.277 -6.467 RESID 16 (C): CB 39.668 39.668 27.982 11.686 RESID 16 (C): H 9.380 9.380 8.954 0.426 RESID 17 (K): N 117.934 117.934 121.386 -3.452 RESID 17 (K): HA 3.981 3.981 4.154 -0.173 RESID 17 (K): CA 58.334 58.334 57.556 0.778 RESID 17 (K): CB 32.515 32.515 32.985 -0.470 RESID 17 (K): H 7.931 7.931 8.713 -0.782 RESID 18 (H): N 112.381 112.381 114.474 -2.093 RESID 18 (H): HA 4.380 4.380 4.367 0.013 RESID 18 (H): CA 54.449 54.449 57.458 -3.009 RESID 18 (H): CB 26.835 26.835 29.402 -2.567 RESID 18 (H): H 8.601 8.601 8.850 -0.249 RESID 19 (L): N 119.252 119.252 116.765 2.487 RESID 19 (L): HA 5.299 5.299 5.467 -0.168 RESID 19 (L): CA 54.023 54.023 53.587 0.436 RESID 19 (L): CB 45.355 45.355 46.879 -1.524 RESID 19 (L): H 8.094 8.094 7.439 0.655 RESID 20 (V): N 116.729 116.729 112.885 3.844 RESID 20 (V): HA 4.508 4.508 4.473 0.035 RESID 20 (V): CA 59.261 59.261 59.791 -0.530 RESID 20 (V): CB 35.903 35.903 35.645 0.258 RESID 20 (V): H 9.548 9.548 8.627 0.921 RESID 21 (C): N 123.437 123.437 125.983 -2.546 RESID 21 (C): HA 4.603 4.603 4.479 0.124 RESID 21 (C): CA 55.401 55.401 58.625 -3.224 RESID 21 (C): CB 39.360 39.360 24.972 14.388 RESID 21 (C): H 8.936 8.936 8.924 0.012 RESID 22 (S): N 124.898 124.898 122.707 2.191 RESID 22 (S): HA 4.458 4.458 4.438 0.020 RESID 22 (S): CA 57.364 57.364 57.950 -0.586 RESID 22 (S): CB 63.430 63.430 63.304 0.126 RESID 22 (S): H 8.349 8.349 8.124 0.225 RESID 23 (R): N 132.391 132.391 127.741 4.650 RESID 23 (R): HA 4.002 4.002 4.107 -0.105 RESID 23 (R): CA 58.531 58.531 58.477 0.053 RESID 23 (R): CB 29.601 29.601 30.086 -0.485 RESID 23 (R): H 9.009 9.009 8.404 0.605 RESID 24 (R): N 117.241 117.241 116.913 0.328 RESID 24 (R): HA 3.924 3.924 4.186 -0.262 RESID 24 (R): CA 57.748 57.748 57.664 0.084 RESID 24 (R): CB 30.406 30.406 30.265 0.141 RESID 24 (R): H 7.945 7.945 8.043 -0.098 RESID 25 (H): N 111.143 111.143 115.236 -4.093 RESID 25 (H): HA 4.229 4.229 4.069 0.160 RESID 25 (H): CA 54.951 54.951 56.737 -1.786 RESID 25 (H): CB 27.979 27.979 29.989 -2.010 RESID 25 (H): H 7.326 7.326 7.464 -0.138 RESID 26 (G): N 106.585 106.585 106.366 0.219 RESID 26 (G): CA 46.592 46.592 44.910 1.682 RESID 26 (G): H 8.257 8.257 8.236 0.021 RESID 27 (W): N 114.076 114.076 117.053 -2.977 RESID 27 (W): HA 5.585 5.585 5.027 0.558 RESID 27 (W): CA 54.798 54.798 54.677 0.121 RESID 27 (W): CB 30.816 30.816 29.727 1.089 RESID 27 (W): H 6.816 6.816 7.078 -0.262 RESID 28 (C): N 120.417 120.417 121.500 -1.083 RESID 28 (C): HA 5.028 5.028 4.948 0.080 RESID 28 (C): CA 56.147 56.147 60.068 -3.921 RESID 28 (C): CB 41.586 41.586 25.432 16.154 RESID 28 (C): H 8.856 8.856 9.137 -0.281 RESID 29 (V): N 117.638 117.638 118.533 -0.895 RESID 29 (V): HA 4.928 4.928 4.869 0.059 RESID 29 (V): CA 59.347 59.347 59.090 0.257 RESID 29 (V): CB 35.527 35.527 34.794 0.733 RESID 29 (V): H 9.648 9.648 9.016 0.632 RESID 30 (W): N 120.857 120.857 121.850 -0.993 RESID 30 (W): HA 4.894 4.894 4.675 0.219 RESID 30 (W): CA 58.193 58.193 57.156 1.037 RESID 30 (W): CB 29.880 29.880 29.726 0.154 RESID 30 (W): H 7.875 7.875 8.701 -0.826 RESID 31 (D): N 122.575 122.575 124.401 -1.826 RESID 31 (D): HA 4.524 4.524 4.685 -0.161 RESID 31 (D): CA 54.155 54.155 54.439 -0.284 RESID 31 (D): CB 40.532 40.532 41.268 -0.736 RESID 31 (D): H 8.813 8.813 8.395 0.418 RESID 32 (G): CA 45.732 45.732 46.007 -0.275 RESID 32 (G): H 8.070 8.070 9.214 -1.144 RESID 33 (T): N 113.474 113.474 116.953 -3.479 RESID 33 (T): HA 4.311 4.311 4.571 -0.260 RESID 33 (T): CA 62.204 62.204 62.082 0.122 RESID 33 (T): CB 70.173 70.173 70.078 0.095 RESID 33 (T): H 8.040 8.040 7.791 0.249 RESID 34 (F): N 121.941 121.941 121.847 0.094 RESID 34 (F): HA 4.570 4.570 4.578 -0.008 RESID 34 (F): CA 57.902 57.902 57.239 0.663 RESID 34 (F): CB 39.674 39.674 39.057 0.617 RESID 34 (F): H 8.282 8.282 8.139 0.143 N HA C CA CB H RESID 3 (R): -1.857 -0.353 ----- 2.967 -0.630 0.671 RESID 4 (Y): 2.291 -0.396 ----- 1.058 0.018 0.186 RESID 5 (W): ----- -0.569 ----- 1.172 -0.289 ----- RESID 6 (L): 0.377 -0.077 ----- 2.278 -0.810 0.111 RESID 7 (G): 3.155 ----- ----- -0.463 ----- 1.009 RESID 8 (G): 3.717 ----- ----- 2.193 ----- 0.621 RESID 9 (C): -1.435 0.535 ----- -1.761 16.233 0.229 RESID 10 (S): 1.496 -0.059 ----- 0.806 -0.713 0.021 RESID 11 (A): 1.176 0.164 ----- -1.246 -0.440 0.181 RESID 12 (G): 0.789 ----- ----- 0.317 ----- -0.063 RESID 13 (Q): 1.694 -0.319 ----- 0.999 -2.566 1.026 RESID 14 (T): 2.564 -0.294 ----- 0.509 -0.888 0.007 RESID 15 (C): 3.321 0.197 ----- -3.738 12.154 0.514 RESID 16 (C): -1.132 0.228 ----- -6.467 11.686 0.426 RESID 17 (K): -3.452 -0.173 ----- 0.778 -0.470 -0.782 RESID 18 (H): -2.093 0.013 ----- -3.009 -2.567 -0.249 RESID 19 (L): 2.487 -0.168 ----- 0.436 -1.524 0.655 RESID 20 (V): 3.844 0.035 ----- -0.530 0.258 0.921 RESID 21 (C): -2.546 0.124 ----- -3.224 14.388 0.012 RESID 22 (S): 2.191 0.020 ----- -0.586 0.126 0.225 RESID 23 (R): 4.650 -0.105 ----- 0.053 -0.485 0.605 RESID 24 (R): 0.328 -0.262 ----- 0.084 0.141 -0.098 RESID 25 (H): -4.093 0.160 ----- -1.786 -2.010 -0.138 RESID 26 (G): 0.219 ----- ----- 1.682 ----- 0.021 RESID 27 (W): -2.977 0.558 ----- 0.121 1.089 -0.262 RESID 28 (C): -1.083 0.080 ----- -3.921 16.154 -0.281 RESID 29 (V): -0.895 0.059 ----- 0.257 0.733 0.632 RESID 30 (W): -0.993 0.219 ----- 1.037 0.154 -0.826 RESID 31 (D): -1.826 -0.161 ----- -0.284 -0.736 0.418 RESID 32 (G): ----- ----- ----- -0.275 ----- -1.144 RESID 33 (T): -3.479 -0.260 ----- 0.122 0.095 0.249 RESID 34 (F): 0.094 -0.008 ----- 0.663 0.617 0.143 DATA CS_STAT_INFO N RMS: 2.392 ppm Count: 31 Average Difference: -0.260 +/- 2.417 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 38 Average Difference: -0.010 +/- 0.278 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.000 ppm Count: 32 Average Difference: 0.305 +/- 2.008 ppm DATA CS_STAT_INFO CB RMS: 6.210 ppm Count: 27 Average Difference: -2.212 +/- 5.913 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 32 Average Difference: -0.171 +/- 0.506 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (C): N 120.737 120.737 118.869 1.868 RESID 2 (C): HA 4.824 4.824 4.575 0.249 RESID 2 (C): H 8.701 8.701 8.349 0.352 RESID 3 (R): N 120.701 120.701 122.603 -1.902 RESID 3 (R): HA 4.378 4.378 4.732 -0.354 RESID 3 (R): CA 58.154 58.154 55.195 2.959 RESID 3 (R): CB 31.725 31.725 32.329 -0.604 RESID 3 (R): H 8.970 8.970 8.306 0.664 RESID 4 (Y): N 122.006 122.006 119.756 2.250 RESID 4 (Y): HA 4.290 4.290 4.682 -0.392 RESID 4 (Y): CA 56.336 56.336 55.279 1.057 RESID 4 (Y): CB 39.097 39.097 39.077 0.021 RESID 4 (Y): H 8.190 8.190 8.004 0.186 RESID 5 (W): HA 3.614 3.614 4.220 -0.606 RESID 5 (W): CA 59.486 59.486 58.340 1.147 RESID 5 (W): CB 28.660 28.660 28.978 -0.318 RESID 6 (L): N 121.148 121.148 120.818 0.330 RESID 6 (L): HA 2.960 2.960 3.050 -0.090 RESID 6 (L): CA 57.019 57.019 54.757 2.262 RESID 6 (L): CB 38.251 38.251 39.086 -0.835 RESID 6 (L): H 8.701 8.701 8.622 0.079 RESID 7 (G): N 110.200 110.200 107.600 2.600 RESID 7 (G): CA 44.810 44.810 45.317 -0.507 RESID 7 (G): H 8.947 8.947 7.984 0.963 RESID 8 (G): N 110.973 110.973 106.823 4.150 RESID 8 (G): CA 46.602 46.602 44.603 1.999 RESID 8 (G): H 8.699 8.699 8.005 0.694 RESID 9 (C): N 117.019 117.019 117.872 -0.853 RESID 9 (C): HA 5.212 5.212 4.669 0.543 RESID 9 (C): CA 55.180 55.180 56.486 -1.306 RESID 9 (C): CB 44.919 44.919 28.931 15.988 RESID 9 (C): H 8.407 8.407 8.151 0.256 RESID 10 (S): N 116.524 116.524 115.068 1.456 RESID 10 (S): HA 4.384 4.384 4.439 -0.055 RESID 10 (S): CA 59.172 59.172 58.472 0.700 RESID 10 (S): CB 63.793 63.793 64.497 -0.704 RESID 10 (S): H 8.180 8.180 8.139 0.041 RESID 11 (A): N 124.635 124.635 124.762 -0.127 RESID 11 (A): HA 4.459 4.459 4.333 0.126 RESID 11 (A): CA 52.665 52.665 53.730 -1.065 RESID 11 (A): CB 18.186 18.186 18.503 -0.317 RESID 11 (A): H 8.648 8.648 8.457 0.191 RESID 12 (G): N 106.219 106.219 105.571 0.648 RESID 12 (G): CA 45.331 45.331 45.099 0.232 RESID 12 (G): H 8.060 8.060 8.292 -0.232 RESID 13 (Q): N 121.578 121.578 119.796 1.782 RESID 13 (Q): HA 4.311 4.311 4.756 -0.445 RESID 13 (Q): CA 56.154 56.154 55.199 0.955 RESID 13 (Q): CB 28.679 28.679 31.568 -2.889 RESID 13 (Q): H 8.394 8.394 7.406 0.988 RESID 14 (T): N 115.982 115.982 113.434 2.548 RESID 14 (T): HA 4.359 4.359 4.633 -0.274 RESID 14 (T): CA 61.622 61.622 61.148 0.474 RESID 14 (T): CB 70.762 70.762 71.728 -0.966 RESID 14 (T): H 8.310 8.310 8.332 -0.022 RESID 15 (C): N 123.244 123.244 119.921 3.323 RESID 15 (C): HA 5.058 5.058 4.863 0.195 RESID 15 (C): CA 54.875 54.875 58.572 -3.697 RESID 15 (C): CB 41.213 41.213 28.987 12.226 RESID 15 (C): H 8.996 8.996 8.559 0.437 RESID 16 (C): N 121.708 121.708 122.868 -1.160 RESID 16 (C): HA 4.554 4.554 4.294 0.260 RESID 16 (C): CA 53.810 53.810 60.268 -6.458 RESID 16 (C): CB 39.668 39.668 27.980 11.688 RESID 16 (C): H 9.380 9.380 8.949 0.431 RESID 17 (K): N 117.934 117.934 121.351 -3.417 RESID 17 (K): HA 3.981 3.981 4.032 -0.051 RESID 17 (K): CA 58.334 58.334 57.453 0.881 RESID 17 (K): CB 32.515 32.515 32.726 -0.211 RESID 17 (K): H 7.931 7.931 8.604 -0.673 RESID 18 (H): N 112.381 112.381 113.311 -0.930 RESID 18 (H): HA 4.380 4.380 4.365 0.015 RESID 18 (H): CA 54.449 54.449 57.245 -2.796 RESID 18 (H): CB 26.835 26.835 28.369 -1.534 RESID 18 (H): H 8.601 8.601 8.726 -0.125 RESID 19 (L): N 119.252 119.252 117.383 1.869 RESID 19 (L): HA 5.299 5.299 5.605 -0.306 RESID 19 (L): CA 54.023 54.023 53.665 0.358 RESID 19 (L): CB 45.355 45.355 46.976 -1.621 RESID 19 (L): H 8.094 8.094 7.454 0.640 RESID 20 (V): N 116.729 116.729 113.712 3.017 RESID 20 (V): HA 4.508 4.508 4.632 -0.124 RESID 20 (V): CA 59.261 59.261 59.649 -0.388 RESID 20 (V): CB 35.903 35.903 35.957 -0.054 RESID 20 (V): H 9.548 9.548 8.994 0.554 RESID 21 (C): N 123.437 123.437 126.119 -2.682 RESID 21 (C): HA 4.603 4.603 4.528 0.075 RESID 21 (C): CA 55.401 55.401 58.855 -3.454 RESID 21 (C): CB 39.360 39.360 25.096 14.264 RESID 21 (C): H 8.936 8.936 8.934 0.002 RESID 22 (S): N 124.898 124.898 122.766 2.132 RESID 22 (S): HA 4.458 4.458 4.366 0.092 RESID 22 (S): CA 57.364 57.364 57.674 -0.310 RESID 22 (S): CB 63.430 63.430 63.327 0.103 RESID 22 (S): H 8.349 8.349 8.146 0.203 RESID 23 (R): N 132.391 132.391 127.691 4.700 RESID 23 (R): HA 4.002 4.002 4.088 -0.086 RESID 23 (R): CA 58.531 58.531 58.478 0.053 RESID 23 (R): CB 29.601 29.601 30.000 -0.399 RESID 23 (R): H 9.009 9.009 8.280 0.729 RESID 24 (R): N 117.241 117.241 117.050 0.191 RESID 24 (R): HA 3.924 3.924 4.153 -0.229 RESID 24 (R): CA 57.748 57.748 57.621 0.127 RESID 24 (R): CB 30.406 30.406 30.063 0.343 RESID 24 (R): H 7.945 7.945 7.987 -0.042 RESID 25 (H): N 111.143 111.143 115.082 -3.939 RESID 25 (H): HA 4.229 4.229 4.066 0.163 RESID 25 (H): CA 54.951 54.951 56.557 -1.606 RESID 25 (H): CB 27.979 27.979 30.082 -2.103 RESID 25 (H): H 7.326 7.326 7.382 -0.056 RESID 26 (G): N 106.585 106.585 106.403 0.182 RESID 26 (G): CA 46.592 46.592 44.916 1.676 RESID 26 (G): H 8.257 8.257 8.248 0.009 RESID 27 (W): N 114.076 114.076 117.051 -2.975 RESID 27 (W): HA 5.585 5.585 5.037 0.548 RESID 27 (W): CA 54.798 54.798 54.704 0.094 RESID 27 (W): CB 30.816 30.816 29.730 1.086 RESID 27 (W): H 6.816 6.816 7.087 -0.271 RESID 28 (C): N 120.417 120.417 121.848 -1.431 RESID 28 (C): HA 5.028 5.028 5.030 -0.002 RESID 28 (C): CA 56.147 56.147 59.901 -3.754 RESID 28 (C): CB 41.586 41.586 25.606 15.980 RESID 28 (C): H 8.856 8.856 9.137 -0.281 RESID 29 (V): N 117.638 117.638 118.261 -0.623 RESID 29 (V): HA 4.928 4.928 4.945 -0.017 RESID 29 (V): CA 59.347 59.347 59.491 -0.144 RESID 29 (V): CB 35.527 35.527 34.988 0.539 RESID 29 (V): H 9.648 9.648 9.278 0.370 RESID 30 (W): N 120.857 120.857 122.168 -1.311 RESID 30 (W): HA 4.894 4.894 4.696 0.198 RESID 30 (W): CA 58.193 58.193 56.911 1.282 RESID 30 (W): CB 29.880 29.880 29.489 0.390 RESID 30 (W): H 7.875 7.875 8.823 -0.948 RESID 31 (D): N 122.575 122.575 124.411 -1.836 RESID 31 (D): HA 4.524 4.524 4.942 -0.418 RESID 31 (D): CA 54.155 54.155 55.094 -0.939 RESID 31 (D): CB 40.532 40.532 40.897 -0.365 RESID 31 (D): H 8.813 8.813 8.496 0.317 RESID 32 (G): CA 45.732 45.732 45.472 0.259 RESID 32 (G): H 8.070 8.070 8.124 -0.054 RESID 33 (T): N 113.474 113.474 118.285 -4.811 RESID 33 (T): HA 4.311 4.311 4.449 -0.138 RESID 33 (T): CA 62.204 62.204 60.552 1.652 RESID 33 (T): CB 70.173 70.173 69.457 0.716 RESID 33 (T): H 8.040 8.040 7.700 0.340 RESID 34 (F): N 121.941 121.941 120.076 1.865 RESID 34 (F): HA 4.570 4.570 4.694 -0.124 RESID 34 (F): CA 57.902 57.902 57.198 0.704 RESID 34 (F): CB 39.674 39.674 38.912 0.762 RESID 34 (F): H 8.282 8.282 7.117 1.165 N HA C CA CB H RESID 3 (R): -1.902 -0.354 ----- 2.959 -0.604 0.664 RESID 4 (Y): 2.250 -0.392 ----- 1.057 0.021 0.186 RESID 5 (W): ----- -0.606 ----- 1.147 -0.318 ----- RESID 6 (L): 0.330 -0.090 ----- 2.262 -0.835 0.079 RESID 7 (G): 2.600 ----- ----- -0.507 ----- 0.963 RESID 8 (G): 4.150 ----- ----- 1.999 ----- 0.694 RESID 9 (C): -0.853 0.543 ----- -1.306 15.988 0.256 RESID 10 (S): 1.456 -0.055 ----- 0.700 -0.704 0.041 RESID 11 (A): -0.127 0.126 ----- -1.065 -0.317 0.191 RESID 12 (G): 0.648 ----- ----- 0.232 ----- -0.232 RESID 13 (Q): 1.782 -0.445 ----- 0.955 -2.889 0.988 RESID 14 (T): 2.548 -0.274 ----- 0.474 -0.966 -0.022 RESID 15 (C): 3.323 0.195 ----- -3.697 12.226 0.437 RESID 16 (C): -1.160 0.260 ----- -6.458 11.688 0.431 RESID 17 (K): -3.417 -0.051 ----- 0.881 -0.211 -0.673 RESID 18 (H): -0.930 0.015 ----- -2.796 -1.534 -0.125 RESID 19 (L): 1.869 -0.306 ----- 0.358 -1.621 0.640 RESID 20 (V): 3.017 -0.124 ----- -0.388 -0.054 0.554 RESID 21 (C): -2.682 0.075 ----- -3.454 14.264 0.002 RESID 22 (S): 2.132 0.092 ----- -0.310 0.103 0.203 RESID 23 (R): 4.700 -0.086 ----- 0.053 -0.399 0.729 RESID 24 (R): 0.191 -0.229 ----- 0.127 0.343 -0.042 RESID 25 (H): -3.939 0.163 ----- -1.606 -2.103 -0.056 RESID 26 (G): 0.182 ----- ----- 1.676 ----- 0.009 RESID 27 (W): -2.975 0.548 ----- 0.094 1.086 -0.271 RESID 28 (C): -1.431 -0.002 ----- -3.754 15.980 -0.281 RESID 29 (V): -0.623 -0.017 ----- -0.144 0.539 0.370 RESID 30 (W): -1.311 0.198 ----- 1.282 0.390 -0.948 RESID 31 (D): -1.836 -0.418 ----- -0.939 -0.365 0.317 RESID 32 (G): ----- ----- ----- 0.259 ----- -0.054 RESID 33 (T): -4.811 -0.138 ----- 1.652 0.716 0.340 RESID 34 (F): 1.865 -0.124 ----- 0.704 0.762 1.165 DATA CS_STAT_INFO N RMS: 2.404 ppm Count: 31 Average Difference: -0.223 +/- 2.433 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 38 Average Difference: -0.008 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.990 ppm Count: 32 Average Difference: 0.236 +/- 2.007 ppm DATA CS_STAT_INFO CB RMS: 6.159 ppm Count: 27 Average Difference: -2.266 +/- 5.836 ppm DATA CS_STAT_INFO HN RMS: 0.502 ppm Count: 32 Average Difference: -0.216 +/- 0.460 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (C): N 120.737 120.737 118.962 1.775 RESID 2 (C): HA 4.824 4.824 4.630 0.194 RESID 2 (C): H 8.701 8.701 8.364 0.337 RESID 3 (R): N 120.701 120.701 122.548 -1.847 RESID 3 (R): HA 4.378 4.378 4.742 -0.364 RESID 3 (R): CA 58.154 58.154 55.190 2.964 RESID 3 (R): CB 31.725 31.725 32.388 -0.663 RESID 3 (R): H 8.970 8.970 8.305 0.665 RESID 4 (Y): N 122.006 122.006 119.693 2.313 RESID 4 (Y): HA 4.290 4.290 4.690 -0.400 RESID 4 (Y): CA 56.336 56.336 55.261 1.075 RESID 4 (Y): CB 39.097 39.097 39.094 0.003 RESID 4 (Y): H 8.190 8.190 8.037 0.153 RESID 5 (W): HA 3.614 3.614 4.182 -0.568 RESID 5 (W): CA 59.486 59.486 58.290 1.196 RESID 5 (W): CB 28.660 28.660 28.925 -0.265 RESID 6 (L): N 121.148 121.148 120.830 0.318 RESID 6 (L): HA 2.960 2.960 3.036 -0.076 RESID 6 (L): CA 57.019 57.019 54.737 2.282 RESID 6 (L): CB 38.251 38.251 39.059 -0.809 RESID 6 (L): H 8.701 8.701 8.593 0.108 RESID 7 (G): N 110.200 110.200 106.732 3.468 RESID 7 (G): CA 44.810 44.810 45.373 -0.563 RESID 7 (G): H 8.947 8.947 8.064 0.883 RESID 8 (G): N 110.973 110.973 106.284 4.689 RESID 8 (G): CA 46.602 46.602 44.339 2.263 RESID 8 (G): H 8.699 8.699 7.945 0.754 RESID 9 (C): N 117.019 117.019 117.643 -0.624 RESID 9 (C): HA 5.212 5.212 4.654 0.558 RESID 9 (C): CA 55.180 55.180 56.920 -1.740 RESID 9 (C): CB 44.919 44.919 29.230 15.690 RESID 9 (C): H 8.407 8.407 8.173 0.234 RESID 10 (S): N 116.524 116.524 115.227 1.297 RESID 10 (S): HA 4.384 4.384 4.463 -0.079 RESID 10 (S): CA 59.172 59.172 58.093 1.079 RESID 10 (S): CB 63.793 63.793 64.488 -0.695 RESID 10 (S): H 8.180 8.180 8.104 0.076 RESID 11 (A): N 124.635 124.635 123.896 0.739 RESID 11 (A): HA 4.459 4.459 4.322 0.137 RESID 11 (A): CA 52.665 52.665 53.821 -1.156 RESID 11 (A): CB 18.186 18.186 18.715 -0.529 RESID 11 (A): H 8.648 8.648 8.431 0.217 RESID 12 (G): N 106.219 106.219 105.702 0.517 RESID 12 (G): CA 45.331 45.331 44.807 0.524 RESID 12 (G): H 8.060 8.060 7.957 0.103 RESID 13 (Q): N 121.578 121.578 119.764 1.814 RESID 13 (Q): HA 4.311 4.311 4.642 -0.331 RESID 13 (Q): CA 56.154 56.154 54.970 1.184 RESID 13 (Q): CB 28.679 28.679 31.326 -2.647 RESID 13 (Q): H 8.394 8.394 7.372 1.022 RESID 14 (T): N 115.982 115.982 113.464 2.518 RESID 14 (T): HA 4.359 4.359 4.627 -0.268 RESID 14 (T): CA 61.622 61.622 61.120 0.502 RESID 14 (T): CB 70.762 70.762 71.757 -0.995 RESID 14 (T): H 8.310 8.310 8.346 -0.036 RESID 15 (C): N 123.244 123.244 119.974 3.270 RESID 15 (C): HA 5.058 5.058 4.850 0.208 RESID 15 (C): CA 54.875 54.875 58.389 -3.514 RESID 15 (C): CB 41.213 41.213 28.940 12.273 RESID 15 (C): H 8.996 8.996 8.584 0.412 RESID 16 (C): N 121.708 121.708 122.732 -1.024 RESID 16 (C): HA 4.554 4.554 4.369 0.185 RESID 16 (C): CA 53.810 53.810 60.547 -6.737 RESID 16 (C): CB 39.668 39.668 28.328 11.340 RESID 16 (C): H 9.380 9.380 8.766 0.614 RESID 17 (K): N 117.934 117.934 121.455 -3.521 RESID 17 (K): HA 3.981 3.981 4.138 -0.157 RESID 17 (K): CA 58.334 58.334 57.785 0.549 RESID 17 (K): CB 32.515 32.515 33.087 -0.572 RESID 17 (K): H 7.931 7.931 8.704 -0.773 RESID 18 (H): N 112.381 112.381 114.434 -2.053 RESID 18 (H): HA 4.380 4.380 4.374 0.006 RESID 18 (H): CA 54.449 54.449 57.551 -3.102 RESID 18 (H): CB 26.835 26.835 29.437 -2.602 RESID 18 (H): H 8.601 8.601 8.829 -0.228 RESID 19 (L): N 119.252 119.252 116.801 2.451 RESID 19 (L): HA 5.299 5.299 5.468 -0.169 RESID 19 (L): CA 54.023 54.023 53.567 0.456 RESID 19 (L): CB 45.355 45.355 46.836 -1.481 RESID 19 (L): H 8.094 8.094 7.437 0.657 RESID 20 (V): N 116.729 116.729 112.889 3.840 RESID 20 (V): HA 4.508 4.508 4.460 0.048 RESID 20 (V): CA 59.261 59.261 59.686 -0.425 RESID 20 (V): CB 35.903 35.903 35.547 0.356 RESID 20 (V): H 9.548 9.548 8.705 0.843 RESID 21 (C): N 123.437 123.437 126.132 -2.695 RESID 21 (C): HA 4.603 4.603 4.492 0.111 RESID 21 (C): CA 55.401 55.401 58.732 -3.331 RESID 21 (C): CB 39.360 39.360 25.139 14.221 RESID 21 (C): H 8.936 8.936 8.822 0.114 RESID 22 (S): N 124.898 124.898 122.936 1.962 RESID 22 (S): HA 4.458 4.458 4.454 0.004 RESID 22 (S): CA 57.364 57.364 57.870 -0.506 RESID 22 (S): CB 63.430 63.430 63.093 0.337 RESID 22 (S): H 8.349 8.349 8.098 0.251 RESID 23 (R): N 132.391 132.391 127.295 5.096 RESID 23 (R): HA 4.002 4.002 4.112 -0.110 RESID 23 (R): CA 58.531 58.531 58.425 0.105 RESID 23 (R): CB 29.601 29.601 30.045 -0.444 RESID 23 (R): H 9.009 9.009 8.357 0.652 RESID 24 (R): N 117.241 117.241 116.847 0.394 RESID 24 (R): HA 3.924 3.924 4.201 -0.277 RESID 24 (R): CA 57.748 57.748 57.641 0.107 RESID 24 (R): CB 30.406 30.406 30.335 0.071 RESID 24 (R): H 7.945 7.945 8.006 -0.061 RESID 25 (H): N 111.143 111.143 115.242 -4.099 RESID 25 (H): HA 4.229 4.229 4.087 0.142 RESID 25 (H): CA 54.951 54.951 56.661 -1.710 RESID 25 (H): CB 27.979 27.979 30.092 -2.113 RESID 25 (H): H 7.326 7.326 7.438 -0.112 RESID 26 (G): N 106.585 106.585 106.469 0.116 RESID 26 (G): CA 46.592 46.592 44.929 1.663 RESID 26 (G): H 8.257 8.257 8.279 -0.022 RESID 27 (W): N 114.076 114.076 117.058 -2.982 RESID 27 (W): HA 5.585 5.585 5.025 0.560 RESID 27 (W): CA 54.798 54.798 54.699 0.099 RESID 27 (W): CB 30.816 30.816 29.721 1.095 RESID 27 (W): H 6.816 6.816 7.075 -0.259 RESID 28 (C): N 120.417 120.417 121.906 -1.489 RESID 28 (C): HA 5.028 5.028 5.012 0.016 RESID 28 (C): CA 56.147 56.147 60.467 -4.320 RESID 28 (C): CB 41.586 41.586 25.272 16.314 RESID 28 (C): H 8.856 8.856 9.168 -0.312 RESID 29 (V): N 117.638 117.638 119.564 -1.926 RESID 29 (V): HA 4.928 4.928 4.789 0.139 RESID 29 (V): CA 59.347 59.347 58.338 1.009 RESID 29 (V): CB 35.527 35.527 34.029 1.498 RESID 29 (V): H 9.648 9.648 9.044 0.604 RESID 30 (W): N 120.857 120.857 121.547 -0.690 RESID 30 (W): HA 4.894 4.894 4.659 0.235 RESID 30 (W): CA 58.193 58.193 57.010 1.183 RESID 30 (W): CB 29.880 29.880 29.709 0.171 RESID 30 (W): H 7.875 7.875 8.715 -0.840 RESID 31 (D): N 122.575 122.575 123.991 -1.416 RESID 31 (D): HA 4.524 4.524 4.688 -0.164 RESID 31 (D): CA 54.155 54.155 54.464 -0.309 RESID 31 (D): CB 40.532 40.532 41.390 -0.858 RESID 31 (D): H 8.813 8.813 8.423 0.390 RESID 32 (G): CA 45.732 45.732 45.796 -0.064 RESID 32 (G): H 8.070 8.070 9.210 -1.140 RESID 33 (T): N 113.474 113.474 116.802 -3.328 RESID 33 (T): HA 4.311 4.311 4.637 -0.326 RESID 33 (T): CA 62.204 62.204 61.953 0.251 RESID 33 (T): CB 70.173 70.173 69.814 0.359 RESID 33 (T): H 8.040 8.040 7.875 0.165 RESID 34 (F): N 121.941 121.941 121.495 0.446 RESID 34 (F): HA 4.570 4.570 4.583 -0.013 RESID 34 (F): CA 57.902 57.902 57.140 0.762 RESID 34 (F): CB 39.674 39.674 39.294 0.380 RESID 34 (F): H 8.282 8.282 8.172 0.110 N HA C CA CB H RESID 3 (R): -1.847 -0.364 ----- 2.964 -0.663 0.665 RESID 4 (Y): 2.313 -0.400 ----- 1.075 0.003 0.153 RESID 5 (W): ----- -0.568 ----- 1.196 -0.265 ----- RESID 6 (L): 0.318 -0.076 ----- 2.282 -0.809 0.108 RESID 7 (G): 3.468 ----- ----- -0.563 ----- 0.883 RESID 8 (G): 4.689 ----- ----- 2.263 ----- 0.754 RESID 9 (C): -0.624 0.558 ----- -1.740 15.690 0.234 RESID 10 (S): 1.297 -0.079 ----- 1.079 -0.695 0.076 RESID 11 (A): 0.739 0.137 ----- -1.156 -0.529 0.217 RESID 12 (G): 0.517 ----- ----- 0.524 ----- 0.103 RESID 13 (Q): 1.814 -0.331 ----- 1.184 -2.647 1.022 RESID 14 (T): 2.518 -0.268 ----- 0.502 -0.995 -0.036 RESID 15 (C): 3.270 0.208 ----- -3.514 12.273 0.412 RESID 16 (C): -1.024 0.185 ----- -6.737 11.340 0.614 RESID 17 (K): -3.521 -0.157 ----- 0.549 -0.572 -0.773 RESID 18 (H): -2.053 0.006 ----- -3.102 -2.602 -0.228 RESID 19 (L): 2.451 -0.169 ----- 0.456 -1.481 0.657 RESID 20 (V): 3.840 0.048 ----- -0.425 0.356 0.843 RESID 21 (C): -2.695 0.111 ----- -3.331 14.221 0.114 RESID 22 (S): 1.962 0.004 ----- -0.506 0.337 0.251 RESID 23 (R): 5.096 -0.110 ----- 0.105 -0.444 0.652 RESID 24 (R): 0.394 -0.277 ----- 0.107 0.071 -0.061 RESID 25 (H): -4.099 0.142 ----- -1.710 -2.113 -0.112 RESID 26 (G): 0.116 ----- ----- 1.663 ----- -0.022 RESID 27 (W): -2.982 0.560 ----- 0.099 1.095 -0.259 RESID 28 (C): -1.489 0.016 ----- -4.320 16.314 -0.312 RESID 29 (V): -1.926 0.139 ----- 1.009 1.498 0.604 RESID 30 (W): -0.690 0.235 ----- 1.183 0.171 -0.840 RESID 31 (D): -1.416 -0.164 ----- -0.309 -0.858 0.390 RESID 32 (G): ----- ----- ----- -0.064 ----- -1.140 RESID 33 (T): -3.328 -0.326 ----- 0.251 0.359 0.165 RESID 34 (F): 0.446 -0.013 ----- 0.762 0.380 0.110 DATA CS_STAT_INFO N RMS: 2.477 ppm Count: 31 Average Difference: -0.301 +/- 2.500 ppm DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 38 Average Difference: -0.013 +/- 0.283 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.065 ppm Count: 32 Average Difference: 0.257 +/- 2.081 ppm DATA CS_STAT_INFO CB RMS: 6.153 ppm Count: 27 Average Difference: -2.201 +/- 5.856 ppm DATA CS_STAT_INFO HN RMS: 0.521 ppm Count: 32 Average Difference: -0.174 +/- 0.499 ppm