For BMRB entry 18400: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 122.420 122.420 120.447 1.973 RESID 2 (Q): HA 4.665 4.665 4.728 -0.063 RESID 2 (Q): CA 53.740 53.740 53.883 -0.143 RESID 2 (Q): CB 28.509 28.509 28.953 -0.444 RESID 2 (Q): H 8.573 8.573 8.147 0.426 RESID 3 (P): HA 4.464 4.464 4.583 -0.119 RESID 3 (P): C 177.173 177.173 176.006 1.167 RESID 3 (P): CA 62.946 62.946 62.051 0.895 RESID 3 (P): CB 32.109 32.109 32.434 -0.325 RESID 4 (R): N 122.684 122.684 121.057 1.627 RESID 4 (R): HA 4.578 4.578 4.233 0.345 RESID 4 (R): CA 53.646 53.646 55.626 -1.980 RESID 4 (R): CB 29.634 29.634 29.536 0.098 RESID 4 (R): H 8.438 8.438 8.550 -0.112 RESID 5 (P): HA 4.400 4.400 4.532 -0.132 RESID 5 (P): C 177.137 177.137 175.635 1.502 RESID 5 (P): CA 62.490 62.490 62.516 -0.026 RESID 5 (P): CB 31.928 31.928 32.932 -1.004 RESID 6 (A): N 123.540 123.540 127.678 -4.138 RESID 6 (A): HA 3.919 3.919 4.388 -0.469 RESID 6 (A): C 176.845 176.845 175.661 1.184 RESID 6 (A): CA 53.270 53.270 51.075 2.195 RESID 6 (A): CB 19.045 19.045 19.967 -0.922 RESID 6 (A): H 8.360 8.360 8.215 0.145 RESID 7 (K): N 121.074 121.074 120.069 1.005 RESID 7 (K): HA 4.306 4.306 4.441 -0.135 RESID 7 (K): C 175.113 175.113 174.308 0.805 RESID 7 (K): CA 56.621 56.621 55.700 0.921 RESID 7 (K): CB 36.158 36.158 32.850 3.308 RESID 7 (K): H 7.691 7.691 7.835 -0.144 RESID 8 (Y): N 117.325 117.325 121.311 -3.986 RESID 8 (Y): HA 5.660 5.660 4.681 0.979 RESID 8 (Y): C 175.278 175.278 174.257 1.021 RESID 8 (Y): CA 56.011 56.011 56.418 -0.407 RESID 8 (Y): CB 42.531 42.531 42.801 -0.270 RESID 8 (Y): H 8.349 8.349 8.242 0.107 RESID 9 (K): N 120.812 120.812 122.355 -1.543 RESID 9 (K): HA 5.647 5.647 4.951 0.696 RESID 9 (K): C 174.978 174.978 175.268 -0.290 RESID 9 (K): CA 54.767 54.767 55.911 -1.144 RESID 9 (K): CB 36.033 36.033 34.512 1.521 RESID 9 (K): H 9.648 9.648 8.918 0.730 RESID 10 (F): N 118.595 118.595 125.193 -6.598 RESID 10 (F): HA 5.220 5.220 4.885 0.335 RESID 10 (F): C 172.698 172.698 172.317 0.381 RESID 10 (F): CA 55.854 55.854 56.556 -0.702 RESID 10 (F): CB 40.607 40.607 41.799 -1.192 RESID 10 (F): H 8.890 8.890 8.519 0.371 RESID 11 (T): N 117.249 117.249 115.819 1.430 RESID 11 (T): HA 4.745 4.745 4.229 0.516 RESID 11 (T): C 175.071 175.071 172.960 2.111 RESID 11 (T): CA 61.667 61.667 59.541 2.126 RESID 11 (T): CB 69.324 69.324 69.480 -0.156 RESID 11 (T): H 8.904 8.904 7.663 1.241 RESID 12 (D): N 127.813 127.813 127.672 0.141 RESID 12 (D): HA 4.903 4.903 4.021 0.882 RESID 12 (D): C 179.041 179.041 177.443 1.598 RESID 12 (D): CA 52.773 52.773 55.401 -2.628 RESID 12 (D): CB 38.879 38.879 41.174 -2.295 RESID 12 (D): H 8.993 8.993 7.956 1.037 RESID 13 (V): N 117.388 117.388 119.550 -2.162 RESID 13 (V): HA 3.990 3.990 3.699 0.291 RESID 13 (V): C 176.796 176.796 176.159 0.637 RESID 13 (V): CA 64.349 64.349 64.625 -0.276 RESID 13 (V): CB 31.652 31.652 31.883 -0.231 RESID 13 (V): H 8.950 8.950 8.477 0.473 RESID 14 (N): N 117.303 117.303 115.996 1.307 RESID 14 (N): HA 4.781 4.781 4.636 0.145 RESID 14 (N): C 176.606 176.606 175.440 1.166 RESID 14 (N): CB 38.851 38.851 38.986 -0.135 RESID 14 (N): H 8.011 8.011 8.195 -0.184 RESID 15 (G): N 108.443 108.443 107.938 0.505 RESID 15 (G): C 174.799 174.799 174.445 0.354 RESID 15 (G): CA 45.246 45.246 44.795 0.451 RESID 15 (G): H 8.288 8.288 7.491 0.797 RESID 16 (E): N 122.005 122.005 119.669 2.336 RESID 16 (E): HA 4.373 4.373 4.303 0.070 RESID 16 (E): C 176.564 176.564 175.451 1.113 RESID 16 (E): CA 55.798 55.798 56.869 -1.071 RESID 16 (E): CB 30.932 30.932 30.007 0.925 RESID 16 (E): H 8.045 8.045 8.155 -0.110 RESID 17 (T): N 120.458 120.458 113.925 6.533 RESID 17 (T): HA 4.583 4.583 5.184 -0.601 RESID 17 (T): C 174.583 174.583 173.766 0.817 RESID 17 (T): CA 63.471 63.471 61.708 1.763 RESID 17 (T): CB 69.004 69.004 69.821 -0.817 RESID 17 (T): H 8.758 8.758 8.307 0.451 RESID 18 (K): N 129.000 129.000 123.825 5.175 RESID 18 (K): HA 4.581 4.581 4.840 -0.259 RESID 18 (K): C 174.995 174.995 174.797 0.198 RESID 18 (K): CB 36.219 36.219 35.766 0.453 RESID 18 (K): H 8.848 8.848 8.040 0.808 RESID 19 (T): N 107.308 107.308 113.217 -5.909 RESID 19 (T): HA 5.662 5.662 4.831 0.831 RESID 19 (T): C 175.135 175.135 174.075 1.060 RESID 19 (T): CA 59.541 59.541 62.326 -2.785 RESID 19 (T): CB 72.571 72.571 69.277 3.294 RESID 19 (T): H 8.023 8.023 8.341 -0.318 RESID 20 (W): N 120.113 120.113 126.965 -6.852 RESID 20 (W): HA 5.793 5.793 4.506 1.287 RESID 20 (W): CA 55.233 55.233 57.001 -1.768 RESID 20 (W): CB 33.193 33.193 30.943 2.250 RESID 20 (W): H 9.317 9.317 8.279 1.038 RESID 21 (T): HA 4.280 4.280 4.456 -0.176 RESID 21 (T): CA 62.844 62.844 61.492 1.353 RESID 21 (T): CB 70.918 70.918 70.661 0.257 RESID 21 (T): H 8.449 8.449 7.787 0.662 RESID 22 (G): C 172.841 172.841 173.191 -0.350 RESID 22 (G): CA 44.229 44.229 44.394 -0.165 RESID 22 (G): H 7.928 7.928 7.344 0.584 RESID 23 (Q): N 117.973 117.973 120.529 -2.556 RESID 23 (Q): HA 4.533 4.533 4.068 0.465 RESID 23 (Q): C 176.979 176.979 176.230 0.749 RESID 23 (Q): CA 54.099 54.099 58.218 -4.120 RESID 23 (Q): CB 30.565 30.565 29.195 1.370 RESID 23 (Q): H 7.141 7.141 6.980 0.161 RESID 24 (G): N 111.998 111.998 105.584 6.414 RESID 24 (G): C 174.510 174.510 173.373 1.137 RESID 24 (G): CA 44.906 44.906 45.499 -0.593 RESID 24 (G): H 8.841 8.841 8.324 0.517 RESID 25 (R): N 121.958 121.958 124.051 -2.093 RESID 25 (R): HA 4.179 4.179 4.449 -0.270 RESID 25 (R): C 177.025 177.025 175.220 1.805 RESID 25 (R): CA 56.285 56.285 56.678 -0.393 RESID 25 (R): CB 29.885 29.885 30.215 -0.330 RESID 25 (R): H 8.444 8.444 8.454 -0.010 RESID 26 (T): N 122.468 122.468 119.355 3.113 RESID 26 (T): HA 3.226 3.226 4.780 -1.554 RESID 26 (T): CA 60.422 60.422 59.289 1.133 RESID 26 (T): CB 69.088 69.088 69.022 0.066 RESID 26 (T): H 8.369 8.369 8.370 -0.001 RESID 27 (P): HA 3.867 3.867 4.165 -0.298 RESID 27 (P): C 177.571 177.571 178.245 -0.674 RESID 27 (P): CA 62.174 62.174 62.879 -0.705 RESID 27 (P): CB 32.818 32.818 31.957 0.861 RESID 28 (K): N 126.298 126.298 121.533 4.765 RESID 28 (K): HA 3.925 3.925 3.992 -0.067 RESID 28 (K): CA 60.815 60.815 60.739 0.076 RESID 28 (K): H 8.903 8.903 8.869 0.034 RESID 29 (P): HA 4.289 4.289 4.277 0.012 RESID 29 (P): C 180.695 180.695 178.872 1.823 RESID 29 (P): CA 65.875 65.875 65.455 0.420 RESID 29 (P): CB 31.770 31.770 31.045 0.725 RESID 30 (I): N 114.387 114.387 118.142 -3.755 RESID 30 (I): HA 3.021 3.021 4.048 -1.027 RESID 30 (I): C 176.633 176.633 178.152 -1.519 RESID 30 (I): CA 63.949 63.949 63.919 0.031 RESID 30 (I): CB 36.650 36.650 36.792 -0.142 RESID 30 (I): H 6.051 6.051 7.950 -1.899 RESID 31 (A): N 123.060 123.060 122.335 0.725 RESID 31 (A): HA 3.720 3.720 3.990 -0.270 RESID 31 (A): C 181.571 181.571 179.599 1.972 RESID 31 (A): CA 55.456 55.456 55.793 -0.337 RESID 31 (A): CB 17.825 17.825 17.860 -0.035 RESID 31 (A): H 7.922 7.922 8.838 -0.916 RESID 32 (Q): N 117.568 117.568 119.415 -1.847 RESID 32 (Q): HA 3.934 3.934 4.073 -0.139 RESID 32 (Q): C 178.025 178.025 177.963 0.062 RESID 32 (Q): CA 58.424 58.424 58.831 -0.407 RESID 32 (Q): CB 28.285 28.285 28.595 -0.309 RESID 32 (Q): H 8.438 8.438 7.867 0.571 RESID 33 (A): N 121.972 121.972 122.665 -0.693 RESID 33 (A): HA 4.282 4.282 4.139 0.143 RESID 33 (A): C 181.426 181.426 179.792 1.634 RESID 33 (A): CA 55.082 55.082 55.090 -0.008 RESID 33 (A): CB 18.720 18.720 18.620 0.100 RESID 33 (A): H 7.099 7.099 7.483 -0.384 RESID 34 (L): N 119.898 119.898 119.069 0.829 RESID 34 (L): HA 4.297 4.297 4.622 -0.325 RESID 34 (L): C 182.198 182.198 180.167 2.031 RESID 34 (L): CA 57.310 57.310 56.874 0.436 RESID 34 (L): CB 40.490 40.490 42.233 -1.743 RESID 34 (L): H 8.538 8.538 8.771 -0.233 RESID 35 (A): N 122.660 122.660 122.139 0.521 RESID 35 (A): HA 4.222 4.222 4.088 0.134 RESID 35 (A): C 179.762 179.762 179.246 0.516 RESID 35 (A): CA 54.226 54.226 54.683 -0.457 RESID 35 (A): CB 17.744 17.744 18.286 -0.542 RESID 35 (A): H 7.741 7.741 8.482 -0.741 RESID 36 (E): N 116.640 116.640 117.065 -0.425 RESID 36 (E): HA 4.403 4.403 4.279 0.124 RESID 36 (E): C 177.531 177.531 177.347 0.184 RESID 36 (E): CA 55.856 55.856 56.707 -0.851 RESID 36 (E): CB 29.741 29.741 29.982 -0.241 RESID 36 (E): H 7.496 7.496 7.733 -0.237 RESID 37 (G): N 106.885 106.885 105.370 1.515 RESID 37 (G): C 176.072 176.072 174.494 1.578 RESID 37 (G): CA 45.369 45.369 44.928 0.441 RESID 37 (G): H 7.802 7.802 8.022 -0.220 RESID 38 (K): N 120.419 120.419 120.871 -0.452 RESID 38 (K): HA 4.479 4.479 4.489 -0.010 RESID 38 (K): C 174.921 174.921 175.607 -0.686 RESID 38 (K): CA 55.927 55.927 55.311 0.616 RESID 38 (K): CB 31.850 31.850 33.327 -1.477 RESID 38 (K): H 7.935 7.935 7.375 0.560 RESID 39 (S): N 114.172 114.172 114.640 -0.468 RESID 39 (S): HA 4.812 4.812 4.513 0.299 RESID 39 (S): C 176.690 176.690 175.879 0.811 RESID 39 (S): CA 56.473 56.473 56.541 -0.068 RESID 39 (S): CB 65.933 65.933 64.114 1.819 RESID 39 (S): H 8.579 8.579 8.634 -0.055 RESID 40 (L): N 126.212 126.212 122.404 3.808 RESID 40 (L): HA 4.201 4.201 4.039 0.162 RESID 40 (L): C 179.329 179.329 177.695 1.634 RESID 40 (L): CA 58.049 58.049 56.113 1.936 RESID 40 (L): CB 41.038 41.038 40.946 0.092 RESID 40 (L): H 9.038 9.038 8.937 0.101 RESID 41 (D): N 115.700 115.700 118.693 -2.993 RESID 41 (D): HA 4.580 4.580 3.998 0.582 RESID 41 (D): C 179.063 179.063 178.131 0.932 RESID 41 (D): CA 56.353 56.353 56.322 0.031 RESID 41 (D): CB 40.217 40.217 39.611 0.606 RESID 41 (D): H 8.217 8.217 8.291 -0.074 RESID 42 (D): N 119.466 119.466 120.286 -0.820 RESID 42 (D): HA 4.422 4.422 4.438 -0.016 RESID 42 (D): C 177.484 177.484 177.250 0.234 RESID 42 (D): CB 40.234 40.234 40.851 -0.617 RESID 42 (D): H 7.959 7.959 7.585 0.374 RESID 43 (F): N 117.109 117.109 116.235 0.874 RESID 43 (F): HA 4.873 4.873 4.693 0.180 RESID 43 (F): C 175.641 175.641 174.936 0.705 RESID 43 (F): CA 58.196 58.196 55.380 2.816 RESID 43 (F): CB 39.344 39.344 38.407 0.937 RESID 43 (F): H 8.320 8.320 7.532 0.788 RESID 44 (L): N 122.188 122.188 119.509 2.679 RESID 44 (L): HA 4.428 4.428 4.215 0.213 RESID 44 (L): C 178.294 178.294 177.018 1.276 RESID 44 (L): CA 56.434 56.434 55.276 1.158 RESID 44 (L): CB 42.835 42.835 41.551 1.284 RESID 44 (L): H 7.387 7.387 7.070 0.317 N HA C CA CB H RESID 3 (P): ----- -0.119 1.167 0.895 -0.325 ----- RESID 4 (R): 1.627 0.345 ----- -1.980 0.098 -0.112 RESID 5 (P): ----- -0.132 1.502 -0.026 -1.004 ----- RESID 6 (A): -4.138 -0.469 1.184 2.195 -0.922 0.145 RESID 7 (K): 1.005 -0.135 0.805 0.921 3.308 -0.144 RESID 8 (Y): -3.986 0.979 1.021 -0.407 -0.270 0.107 RESID 9 (K): -1.543 0.696 -0.290 -1.144 1.521 0.730 RESID 10 (F): -6.598 0.335 0.381 -0.702 -1.192 0.371 RESID 11 (T): 1.430 0.516 2.111 2.126 -0.156 1.241 RESID 12 (D): 0.141 0.882 1.598 -2.628 -2.295 1.037 RESID 13 (V): -2.162 0.291 0.637 -0.276 -0.231 0.473 RESID 14 (N): 1.307 0.145 1.166 ----- -0.135 -0.184 RESID 15 (G): 0.505 ----- 0.354 0.451 ----- 0.797 RESID 16 (E): 2.336 0.070 1.113 -1.071 0.925 -0.110 RESID 17 (T): 6.533 -0.601 0.817 1.763 -0.817 0.451 RESID 18 (K): 5.175 -0.259 0.198 ----- 0.453 0.808 RESID 19 (T): -5.909 0.831 1.060 -2.785 3.294 -0.318 RESID 20 (W): -6.852 1.287 ----- -1.768 2.250 1.038 RESID 21 (T): ----- -0.176 ----- 1.353 0.257 0.662 RESID 22 (G): ----- ----- -0.350 -0.165 ----- 0.584 RESID 23 (Q): -2.556 0.465 0.749 -4.120 1.370 0.161 RESID 24 (G): 6.414 ----- 1.137 -0.593 ----- 0.517 RESID 25 (R): -2.093 -0.270 1.805 -0.393 -0.330 -0.010 RESID 26 (T): 3.113 -1.554 ----- 1.133 0.066 -0.001 RESID 27 (P): ----- -0.298 -0.674 -0.705 0.861 ----- RESID 28 (K): 4.765 -0.067 ----- 0.076 ----- 0.034 RESID 29 (P): ----- 0.012 1.823 0.420 0.725 ----- RESID 30 (I): -3.755 -1.027 -1.519 0.031 -0.142 -1.899 RESID 31 (A): 0.725 -0.270 1.972 -0.337 -0.035 -0.916 RESID 32 (Q): -1.847 -0.139 0.062 -0.407 -0.309 0.571 RESID 33 (A): -0.693 0.143 1.634 -0.008 0.100 -0.384 RESID 34 (L): 0.829 -0.325 2.031 0.436 -1.743 -0.233 RESID 35 (A): 0.521 0.134 0.516 -0.457 -0.542 -0.741 RESID 36 (E): -0.425 0.124 0.184 -0.851 -0.241 -0.237 RESID 37 (G): 1.515 ----- 1.578 0.441 ----- -0.220 RESID 38 (K): -0.452 -0.010 -0.686 0.616 -1.477 0.560 RESID 39 (S): -0.468 0.299 0.811 -0.068 1.819 -0.055 RESID 40 (L): 3.808 0.162 1.634 1.936 0.092 0.101 RESID 41 (D): -2.993 0.582 0.932 0.031 0.606 -0.074 RESID 42 (D): -0.820 -0.016 0.234 ----- -0.617 0.374 RESID 43 (F): 0.874 0.180 0.705 2.816 0.937 0.788 RESID 44 (L): 2.679 0.213 1.276 1.158 1.284 0.317 DATA CS_STAT_INFO N RMS: 3.250 ppm Count: 37 Average Difference: 0.000 +/- 3.295 ppm DATA CS_STAT_INFO HA RMS: 0.660 ppm Count: 47 Average Difference: -0.031 +/- 0.666 ppm DATA CS_STAT_INFO C RMS: 1.169 ppm Count: 37 Average Difference: -0.829 +/- 0.835 ppm DATA CS_STAT_INFO CA RMS: 1.374 ppm Count: 40 Average Difference: 0.056 +/- 1.390 ppm DATA CS_STAT_INFO CB RMS: 1.209 ppm Count: 38 Average Difference: -0.177 +/- 1.212 ppm DATA CS_STAT_INFO HN RMS: 0.607 ppm Count: 39 Average Difference: -0.171 +/- 0.590 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 122.420 122.420 119.947 2.473 RESID 2 (Q): HA 4.665 4.665 4.525 0.140 RESID 2 (Q): CA 53.740 53.740 54.117 -0.376 RESID 2 (Q): CB 28.509 28.509 29.074 -0.565 RESID 2 (Q): H 8.573 8.573 7.875 0.698 RESID 3 (P): HA 4.464 4.464 4.439 0.025 RESID 3 (P): C 177.173 177.173 176.172 1.001 RESID 3 (P): CA 62.946 62.946 62.258 0.688 RESID 3 (P): CB 32.109 32.109 32.618 -0.509 RESID 4 (R): N 122.684 122.684 120.567 2.117 RESID 4 (R): HA 4.578 4.578 4.211 0.367 RESID 4 (R): CA 53.646 53.646 55.697 -2.051 RESID 4 (R): CB 29.634 29.634 29.412 0.222 RESID 4 (R): H 8.438 8.438 8.468 -0.030 RESID 5 (P): HA 4.400 4.400 4.550 -0.150 RESID 5 (P): C 177.137 177.137 175.783 1.354 RESID 5 (P): CA 62.490 62.490 62.455 0.035 RESID 5 (P): CB 31.928 31.928 32.268 -0.340 RESID 6 (A): N 123.540 123.540 126.518 -2.978 RESID 6 (A): HA 3.919 3.919 4.324 -0.405 RESID 6 (A): C 176.845 176.845 176.052 0.793 RESID 6 (A): CA 53.270 53.270 51.116 2.154 RESID 6 (A): CB 19.045 19.045 20.039 -0.994 RESID 6 (A): H 8.360 8.360 8.017 0.343 RESID 7 (K): N 121.074 121.074 120.196 0.878 RESID 7 (K): HA 4.306 4.306 4.389 -0.083 RESID 7 (K): C 175.113 175.113 174.266 0.847 RESID 7 (K): CA 56.621 56.621 55.753 0.868 RESID 7 (K): CB 36.158 36.158 32.990 3.168 RESID 7 (K): H 7.691 7.691 7.825 -0.134 RESID 8 (Y): N 117.325 117.325 121.263 -3.938 RESID 8 (Y): HA 5.660 5.660 4.690 0.970 RESID 8 (Y): C 175.278 175.278 174.261 1.017 RESID 8 (Y): CA 56.011 56.011 56.395 -0.384 RESID 8 (Y): CB 42.531 42.531 42.795 -0.264 RESID 8 (Y): H 8.349 8.349 8.234 0.115 RESID 9 (K): N 120.812 120.812 122.390 -1.578 RESID 9 (K): HA 5.647 5.647 4.914 0.733 RESID 9 (K): C 174.978 174.978 175.146 -0.168 RESID 9 (K): CA 54.767 54.767 55.888 -1.121 RESID 9 (K): CB 36.033 36.033 34.583 1.450 RESID 9 (K): H 9.648 9.648 8.961 0.687 RESID 10 (F): N 118.595 118.595 124.907 -6.312 RESID 10 (F): HA 5.220 5.220 4.915 0.305 RESID 10 (F): C 172.698 172.698 172.322 0.376 RESID 10 (F): CA 55.854 55.854 56.567 -0.713 RESID 10 (F): CB 40.607 40.607 42.028 -1.421 RESID 10 (F): H 8.890 8.890 8.467 0.423 RESID 11 (T): N 117.249 117.249 117.576 -0.327 RESID 11 (T): HA 4.745 4.745 4.350 0.395 RESID 11 (T): C 175.071 175.071 172.807 2.264 RESID 11 (T): CA 61.667 61.667 60.672 0.995 RESID 11 (T): CB 69.324 69.324 69.897 -0.573 RESID 11 (T): H 8.904 8.904 7.661 1.243 RESID 12 (D): N 127.813 127.813 126.247 1.566 RESID 12 (D): HA 4.903 4.903 4.077 0.826 RESID 12 (D): C 179.041 179.041 177.127 1.914 RESID 12 (D): CA 52.773 52.773 55.013 -2.240 RESID 12 (D): CB 38.879 38.879 41.317 -2.438 RESID 12 (D): H 8.993 8.993 7.959 1.034 RESID 13 (V): N 117.388 117.388 119.601 -2.213 RESID 13 (V): HA 3.990 3.990 3.823 0.167 RESID 13 (V): C 176.796 176.796 175.955 0.841 RESID 13 (V): CA 64.349 64.349 63.998 0.351 RESID 13 (V): CB 31.652 31.652 31.673 -0.021 RESID 13 (V): H 8.950 8.950 8.541 0.409 RESID 14 (N): N 117.303 117.303 116.868 0.435 RESID 14 (N): HA 4.781 4.781 4.686 0.095 RESID 14 (N): C 176.606 176.606 175.379 1.227 RESID 14 (N): CB 38.851 38.851 39.072 -0.221 RESID 14 (N): H 8.011 8.011 8.166 -0.155 RESID 15 (G): N 108.443 108.443 107.947 0.496 RESID 15 (G): C 174.799 174.799 173.523 1.276 RESID 15 (G): CA 45.246 45.246 44.899 0.347 RESID 15 (G): H 8.288 8.288 7.510 0.778 RESID 16 (E): N 122.005 122.005 119.749 2.256 RESID 16 (E): HA 4.373 4.373 4.375 -0.002 RESID 16 (E): C 176.564 176.564 175.354 1.210 RESID 16 (E): CA 55.798 55.798 56.616 -0.818 RESID 16 (E): CB 30.932 30.932 30.028 0.904 RESID 16 (E): H 8.045 8.045 8.039 0.006 RESID 17 (T): N 120.458 120.458 115.063 5.395 RESID 17 (T): HA 4.583 4.583 4.983 -0.400 RESID 17 (T): C 174.583 174.583 173.525 1.058 RESID 17 (T): CA 63.471 63.471 61.364 2.107 RESID 17 (T): CB 69.004 69.004 69.535 -0.531 RESID 17 (T): H 8.758 8.758 8.355 0.403 RESID 18 (K): N 129.000 129.000 125.076 3.924 RESID 18 (K): HA 4.581 4.581 4.843 -0.262 RESID 18 (K): C 174.995 174.995 174.868 0.127 RESID 18 (K): CB 36.219 36.219 36.398 -0.179 RESID 18 (K): H 8.848 8.848 8.378 0.470 RESID 19 (T): N 107.308 107.308 112.619 -5.311 RESID 19 (T): HA 5.662 5.662 4.832 0.830 RESID 19 (T): C 175.135 175.135 174.032 1.103 RESID 19 (T): CA 59.541 59.541 62.316 -2.775 RESID 19 (T): CB 72.571 72.571 69.389 3.182 RESID 19 (T): H 8.023 8.023 8.307 -0.284 RESID 20 (W): N 120.113 120.113 127.412 -7.299 RESID 20 (W): HA 5.793 5.793 4.530 1.263 RESID 20 (W): CA 55.233 55.233 56.985 -1.752 RESID 20 (W): CB 33.193 33.193 31.400 1.793 RESID 20 (W): H 9.317 9.317 8.376 0.941 RESID 21 (T): HA 4.280 4.280 4.379 -0.099 RESID 21 (T): CA 62.844 62.844 61.963 0.881 RESID 21 (T): CB 70.918 70.918 70.441 0.477 RESID 21 (T): H 8.449 8.449 7.772 0.677 RESID 22 (G): C 172.841 172.841 172.767 0.074 RESID 22 (G): CA 44.229 44.229 44.490 -0.261 RESID 22 (G): H 7.928 7.928 7.604 0.324 RESID 23 (Q): N 117.973 117.973 119.828 -1.855 RESID 23 (Q): HA 4.533 4.533 3.973 0.560 RESID 23 (Q): C 176.979 176.979 175.986 0.993 RESID 23 (Q): CA 54.099 54.099 57.852 -3.753 RESID 23 (Q): CB 30.565 30.565 29.463 1.102 RESID 23 (Q): H 7.141 7.141 6.798 0.343 RESID 24 (G): N 111.998 111.998 105.043 6.955 RESID 24 (G): C 174.510 174.510 173.228 1.282 RESID 24 (G): CA 44.906 44.906 45.316 -0.410 RESID 24 (G): H 8.841 8.841 8.675 0.166 RESID 25 (R): N 121.958 121.958 123.840 -1.882 RESID 25 (R): HA 4.179 4.179 4.381 -0.202 RESID 25 (R): C 177.025 177.025 175.763 1.262 RESID 25 (R): CA 56.285 56.285 56.794 -0.509 RESID 25 (R): CB 29.885 29.885 30.378 -0.493 RESID 25 (R): H 8.444 8.444 8.285 0.159 RESID 26 (T): N 122.468 122.468 119.445 3.023 RESID 26 (T): HA 3.226 3.226 4.727 -1.501 RESID 26 (T): CA 60.422 60.422 58.908 1.514 RESID 26 (T): CB 69.088 69.088 68.540 0.548 RESID 26 (T): H 8.369 8.369 8.373 -0.004 RESID 27 (P): HA 3.867 3.867 4.205 -0.338 RESID 27 (P): C 177.571 177.571 178.200 -0.629 RESID 27 (P): CA 62.174 62.174 62.936 -0.762 RESID 27 (P): CB 32.818 32.818 31.908 0.910 RESID 28 (K): N 126.298 126.298 121.617 4.681 RESID 28 (K): HA 3.925 3.925 3.990 -0.065 RESID 28 (K): CA 60.815 60.815 60.815 -0.000 RESID 28 (K): H 8.903 8.903 8.848 0.055 RESID 29 (P): HA 4.289 4.289 4.429 -0.140 RESID 29 (P): C 180.695 180.695 179.037 1.658 RESID 29 (P): CA 65.875 65.875 65.442 0.433 RESID 29 (P): CB 31.770 31.770 31.299 0.471 RESID 30 (I): N 114.387 114.387 118.057 -3.670 RESID 30 (I): HA 3.021 3.021 4.035 -1.014 RESID 30 (I): C 176.633 176.633 178.135 -1.502 RESID 30 (I): CA 63.949 63.949 63.971 -0.022 RESID 30 (I): CB 36.650 36.650 36.774 -0.124 RESID 30 (I): H 6.051 6.051 7.963 -1.912 RESID 31 (A): N 123.060 123.060 122.287 0.773 RESID 31 (A): HA 3.720 3.720 3.971 -0.251 RESID 31 (A): C 181.571 181.571 179.743 1.828 RESID 31 (A): CA 55.456 55.456 55.900 -0.444 RESID 31 (A): CB 17.825 17.825 17.881 -0.056 RESID 31 (A): H 7.922 7.922 8.856 -0.934 RESID 32 (Q): N 117.568 117.568 118.730 -1.162 RESID 32 (Q): HA 3.934 3.934 3.995 -0.061 RESID 32 (Q): C 178.025 178.025 178.514 -0.489 RESID 32 (Q): CA 58.424 58.424 58.822 -0.398 RESID 32 (Q): CB 28.285 28.285 28.542 -0.257 RESID 32 (Q): H 8.438 8.438 7.885 0.553 RESID 33 (A): N 121.972 121.972 122.757 -0.785 RESID 33 (A): HA 4.282 4.282 4.171 0.111 RESID 33 (A): C 181.426 181.426 179.640 1.786 RESID 33 (A): CA 55.082 55.082 55.023 0.059 RESID 33 (A): CB 18.720 18.720 18.555 0.165 RESID 33 (A): H 7.099 7.099 7.490 -0.391 RESID 34 (L): N 119.898 119.898 119.307 0.591 RESID 34 (L): HA 4.297 4.297 4.608 -0.311 RESID 34 (L): C 182.198 182.198 180.171 2.027 RESID 34 (L): CA 57.310 57.310 57.019 0.291 RESID 34 (L): CB 40.490 40.490 42.219 -1.729 RESID 34 (L): H 8.538 8.538 8.752 -0.214 RESID 35 (A): N 122.660 122.660 121.619 1.041 RESID 35 (A): HA 4.222 4.222 4.097 0.125 RESID 35 (A): C 179.762 179.762 179.109 0.653 RESID 35 (A): CA 54.226 54.226 54.668 -0.442 RESID 35 (A): CB 17.744 17.744 18.189 -0.446 RESID 35 (A): H 7.741 7.741 8.512 -0.771 RESID 36 (E): N 116.640 116.640 116.973 -0.333 RESID 36 (E): HA 4.403 4.403 4.269 0.134 RESID 36 (E): C 177.531 177.531 177.458 0.073 RESID 36 (E): CA 55.856 55.856 56.574 -0.718 RESID 36 (E): CB 29.741 29.741 29.960 -0.220 RESID 36 (E): H 7.496 7.496 7.722 -0.226 RESID 37 (G): N 106.885 106.885 106.504 0.381 RESID 37 (G): C 176.072 176.072 174.503 1.569 RESID 37 (G): CA 45.369 45.369 44.912 0.457 RESID 37 (G): H 7.802 7.802 8.113 -0.311 RESID 38 (K): N 120.419 120.419 121.275 -0.856 RESID 38 (K): HA 4.479 4.479 4.610 -0.131 RESID 38 (K): C 174.921 174.921 175.684 -0.763 RESID 38 (K): CA 55.927 55.927 55.074 0.853 RESID 38 (K): CB 31.850 31.850 33.546 -1.696 RESID 38 (K): H 7.935 7.935 7.529 0.406 RESID 39 (S): N 114.172 114.172 114.589 -0.417 RESID 39 (S): HA 4.812 4.812 4.458 0.354 RESID 39 (S): C 176.690 176.690 176.241 0.449 RESID 39 (S): CA 56.473 56.473 56.839 -0.366 RESID 39 (S): CB 65.933 65.933 64.157 1.776 RESID 39 (S): H 8.579 8.579 8.507 0.072 RESID 40 (L): N 126.212 126.212 122.721 3.491 RESID 40 (L): HA 4.201 4.201 4.050 0.151 RESID 40 (L): C 179.329 179.329 178.201 1.128 RESID 40 (L): CA 58.049 58.049 56.045 2.004 RESID 40 (L): CB 41.038 41.038 41.146 -0.108 RESID 40 (L): H 9.038 9.038 8.963 0.075 RESID 41 (D): N 115.700 115.700 118.785 -3.085 RESID 41 (D): HA 4.580 4.580 4.046 0.534 RESID 41 (D): C 179.063 179.063 178.257 0.806 RESID 41 (D): CA 56.353 56.353 57.094 -0.741 RESID 41 (D): CB 40.217 40.217 40.246 -0.029 RESID 41 (D): H 8.217 8.217 8.162 0.055 RESID 42 (D): N 119.466 119.466 119.330 0.136 RESID 42 (D): HA 4.422 4.422 4.424 -0.002 RESID 42 (D): C 177.484 177.484 177.045 0.439 RESID 42 (D): CB 40.234 40.234 40.953 -0.719 RESID 42 (D): H 7.959 7.959 7.495 0.464 RESID 43 (F): N 117.109 117.109 117.327 -0.218 RESID 43 (F): HA 4.873 4.873 4.624 0.249 RESID 43 (F): C 175.641 175.641 175.420 0.221 RESID 43 (F): CA 58.196 58.196 56.246 1.950 RESID 43 (F): CB 39.344 39.344 39.028 0.316 RESID 43 (F): H 8.320 8.320 7.423 0.897 RESID 44 (L): N 122.188 122.188 118.023 4.165 RESID 44 (L): HA 4.428 4.428 4.173 0.255 RESID 44 (L): C 178.294 178.294 177.180 1.114 RESID 44 (L): CA 56.434 56.434 55.237 1.197 RESID 44 (L): CB 42.835 42.835 41.521 1.314 RESID 44 (L): H 7.387 7.387 7.222 0.165 N HA C CA CB H RESID 3 (P): ----- 0.025 1.001 0.688 -0.509 ----- RESID 4 (R): 2.117 0.367 ----- -2.051 0.222 -0.030 RESID 5 (P): ----- -0.150 1.354 0.035 -0.340 ----- RESID 6 (A): -2.978 -0.405 0.793 2.154 -0.994 0.343 RESID 7 (K): 0.878 -0.083 0.847 0.868 3.168 -0.134 RESID 8 (Y): -3.938 0.970 1.017 -0.384 -0.264 0.115 RESID 9 (K): -1.578 0.733 -0.168 -1.121 1.450 0.687 RESID 10 (F): -6.312 0.305 0.376 -0.713 -1.421 0.423 RESID 11 (T): -0.327 0.395 2.264 0.995 -0.573 1.243 RESID 12 (D): 1.566 0.826 1.914 -2.240 -2.438 1.034 RESID 13 (V): -2.213 0.167 0.841 0.351 -0.021 0.409 RESID 14 (N): 0.435 0.095 1.227 ----- -0.221 -0.155 RESID 15 (G): 0.496 ----- 1.276 0.347 ----- 0.778 RESID 16 (E): 2.256 -0.002 1.210 -0.818 0.904 0.006 RESID 17 (T): 5.395 -0.400 1.058 2.107 -0.531 0.403 RESID 18 (K): 3.924 -0.262 0.127 ----- -0.179 0.470 RESID 19 (T): -5.311 0.830 1.103 -2.775 3.182 -0.284 RESID 20 (W): -7.299 1.263 ----- -1.752 1.793 0.941 RESID 21 (T): ----- -0.099 ----- 0.881 0.477 0.677 RESID 22 (G): ----- ----- 0.074 -0.261 ----- 0.324 RESID 23 (Q): -1.855 0.560 0.993 -3.753 1.102 0.343 RESID 24 (G): 6.955 ----- 1.282 -0.410 ----- 0.166 RESID 25 (R): -1.882 -0.202 1.262 -0.509 -0.493 0.159 RESID 26 (T): 3.023 -1.501 ----- 1.514 0.548 -0.004 RESID 27 (P): ----- -0.338 -0.629 -0.762 0.910 ----- RESID 28 (K): 4.681 -0.065 ----- -0.000 ----- 0.055 RESID 29 (P): ----- -0.140 1.658 0.433 0.471 ----- RESID 30 (I): -3.670 -1.014 -1.502 -0.022 -0.124 -1.912 RESID 31 (A): 0.773 -0.251 1.828 -0.444 -0.056 -0.934 RESID 32 (Q): -1.162 -0.061 -0.489 -0.398 -0.257 0.553 RESID 33 (A): -0.785 0.111 1.786 0.059 0.165 -0.391 RESID 34 (L): 0.591 -0.311 2.027 0.291 -1.729 -0.214 RESID 35 (A): 1.041 0.125 0.653 -0.442 -0.446 -0.771 RESID 36 (E): -0.333 0.134 0.073 -0.718 -0.220 -0.226 RESID 37 (G): 0.381 ----- 1.569 0.457 ----- -0.311 RESID 38 (K): -0.856 -0.131 -0.763 0.853 -1.696 0.406 RESID 39 (S): -0.417 0.354 0.449 -0.366 1.776 0.072 RESID 40 (L): 3.491 0.151 1.128 2.004 -0.108 0.075 RESID 41 (D): -3.085 0.534 0.806 -0.741 -0.029 0.055 RESID 42 (D): 0.136 -0.002 0.439 ----- -0.719 0.464 RESID 43 (F): -0.218 0.249 0.221 1.950 0.316 0.897 RESID 44 (L): 4.165 0.255 1.114 1.197 1.314 0.165 DATA CS_STAT_INFO N RMS: 3.124 ppm Count: 37 Average Difference: -0.015 +/- 3.167 ppm DATA CS_STAT_INFO HA RMS: 0.652 ppm Count: 47 Average Difference: -0.042 +/- 0.658 ppm DATA CS_STAT_INFO C RMS: 1.156 ppm Count: 37 Average Difference: -0.817 +/- 0.829 ppm DATA CS_STAT_INFO CA RMS: 1.272 ppm Count: 40 Average Difference: 0.097 +/- 1.284 ppm DATA CS_STAT_INFO CB RMS: 1.164 ppm Count: 38 Average Difference: -0.102 +/- 1.175 ppm DATA CS_STAT_INFO HN RMS: 0.595 ppm Count: 39 Average Difference: -0.169 +/- 0.577 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 122.420 122.420 119.932 2.488 RESID 2 (Q): HA 4.665 4.665 5.093 -0.428 RESID 2 (Q): CA 53.740 53.740 53.774 -0.034 RESID 2 (Q): CB 28.509 28.509 29.773 -1.264 RESID 2 (Q): H 8.573 8.573 7.889 0.684 RESID 3 (P): HA 4.464 4.464 4.534 -0.070 RESID 3 (P): C 177.173 177.173 176.037 1.136 RESID 3 (P): CA 62.946 62.946 61.959 0.987 RESID 3 (P): CB 32.109 32.109 32.332 -0.223 RESID 4 (R): N 122.684 122.684 120.385 2.299 RESID 4 (R): HA 4.578 4.578 4.234 0.344 RESID 4 (R): CA 53.646 53.646 55.402 -1.756 RESID 4 (R): CB 29.634 29.634 28.954 0.680 RESID 4 (R): H 8.438 8.438 8.495 -0.057 RESID 5 (P): HA 4.400 4.400 4.525 -0.125 RESID 5 (P): C 177.137 177.137 175.829 1.308 RESID 5 (P): CA 62.490 62.490 62.355 0.135 RESID 5 (P): CB 31.928 31.928 32.314 -0.386 RESID 6 (A): N 123.540 123.540 127.032 -3.492 RESID 6 (A): HA 3.919 3.919 4.203 -0.284 RESID 6 (A): C 176.845 176.845 176.443 0.402 RESID 6 (A): CA 53.270 53.270 51.359 1.911 RESID 6 (A): CB 19.045 19.045 19.578 -0.533 RESID 6 (A): H 8.360 8.360 8.129 0.231 RESID 7 (K): N 121.074 121.074 119.831 1.243 RESID 7 (K): HA 4.306 4.306 4.280 0.026 RESID 7 (K): C 175.113 175.113 174.535 0.578 RESID 7 (K): CA 56.621 56.621 55.584 1.038 RESID 7 (K): CB 36.158 36.158 31.958 4.200 RESID 7 (K): H 7.691 7.691 7.926 -0.235 RESID 8 (Y): N 117.325 117.325 121.703 -4.378 RESID 8 (Y): HA 5.660 5.660 4.645 1.015 RESID 8 (Y): C 175.278 175.278 174.178 1.100 RESID 8 (Y): CA 56.011 56.011 56.548 -0.537 RESID 8 (Y): CB 42.531 42.531 42.904 -0.373 RESID 8 (Y): H 8.349 8.349 8.255 0.094 RESID 9 (K): N 120.812 120.812 122.355 -1.543 RESID 9 (K): HA 5.647 5.647 4.973 0.674 RESID 9 (K): C 174.978 174.978 175.249 -0.271 RESID 9 (K): CA 54.767 54.767 55.851 -1.084 RESID 9 (K): CB 36.033 36.033 34.527 1.506 RESID 9 (K): H 9.648 9.648 8.890 0.758 RESID 10 (F): N 118.595 118.595 124.929 -6.334 RESID 10 (F): HA 5.220 5.220 4.864 0.356 RESID 10 (F): C 172.698 172.698 172.500 0.198 RESID 10 (F): CA 55.854 55.854 56.390 -0.536 RESID 10 (F): CB 40.607 40.607 42.264 -1.657 RESID 10 (F): H 8.890 8.890 8.498 0.392 RESID 11 (T): N 117.249 117.249 112.358 4.891 RESID 11 (T): HA 4.745 4.745 4.365 0.380 RESID 11 (T): C 175.071 175.071 173.329 1.742 RESID 11 (T): CA 61.667 61.667 60.109 1.558 RESID 11 (T): CB 69.324 69.324 69.800 -0.476 RESID 11 (T): H 8.904 8.904 7.616 1.288 RESID 12 (D): N 127.813 127.813 126.825 0.988 RESID 12 (D): HA 4.903 4.903 4.019 0.884 RESID 12 (D): C 179.041 179.041 177.439 1.602 RESID 12 (D): CA 52.773 52.773 55.266 -2.493 RESID 12 (D): CB 38.879 38.879 41.318 -2.439 RESID 12 (D): H 8.993 8.993 8.457 0.536 RESID 13 (V): N 117.388 117.388 118.257 -0.869 RESID 13 (V): HA 3.990 3.990 3.770 0.220 RESID 13 (V): C 176.796 176.796 176.113 0.683 RESID 13 (V): CA 64.349 64.349 64.121 0.228 RESID 13 (V): CB 31.652 31.652 31.710 -0.058 RESID 13 (V): H 8.950 8.950 8.485 0.465 RESID 14 (N): N 117.303 117.303 116.257 1.046 RESID 14 (N): HA 4.781 4.781 4.594 0.187 RESID 14 (N): C 176.606 176.606 175.767 0.839 RESID 14 (N): CB 38.851 38.851 38.809 0.042 RESID 14 (N): H 8.011 8.011 8.282 -0.271 RESID 15 (G): N 108.443 108.443 108.218 0.225 RESID 15 (G): C 174.799 174.799 172.781 2.018 RESID 15 (G): CA 45.246 45.246 44.953 0.293 RESID 15 (G): H 8.288 8.288 7.409 0.879 RESID 16 (E): N 122.005 122.005 119.711 2.294 RESID 16 (E): HA 4.373 4.373 4.250 0.123 RESID 16 (E): C 176.564 176.564 175.498 1.066 RESID 16 (E): CA 55.798 55.798 56.312 -0.514 RESID 16 (E): CB 30.932 30.932 30.108 0.824 RESID 16 (E): H 8.045 8.045 8.039 0.006 RESID 17 (T): N 120.458 120.458 119.176 1.282 RESID 17 (T): HA 4.583 4.583 5.323 -0.740 RESID 17 (T): C 174.583 174.583 174.655 -0.072 RESID 17 (T): CA 63.471 63.471 61.404 2.067 RESID 17 (T): CB 69.004 69.004 69.668 -0.664 RESID 17 (T): H 8.758 8.758 8.322 0.436 RESID 18 (K): N 129.000 129.000 125.722 3.278 RESID 18 (K): HA 4.581 4.581 4.823 -0.242 RESID 18 (K): C 174.995 174.995 174.955 0.040 RESID 18 (K): CB 36.219 36.219 36.372 -0.153 RESID 18 (K): H 8.848 8.848 8.180 0.668 RESID 19 (T): N 107.308 107.308 113.513 -6.205 RESID 19 (T): HA 5.662 5.662 4.798 0.864 RESID 19 (T): C 175.135 175.135 173.907 1.228 RESID 19 (T): CA 59.541 59.541 62.168 -2.627 RESID 19 (T): CB 72.571 72.571 69.043 3.528 RESID 19 (T): H 8.023 8.023 8.327 -0.304 RESID 20 (W): N 120.113 120.113 127.073 -6.960 RESID 20 (W): HA 5.793 5.793 4.538 1.255 RESID 20 (W): CA 55.233 55.233 56.648 -1.415 RESID 20 (W): CB 33.193 33.193 30.716 2.477 RESID 20 (W): H 9.317 9.317 8.074 1.243 RESID 21 (T): HA 4.280 4.280 4.238 0.042 RESID 21 (T): CA 62.844 62.844 61.057 1.786 RESID 21 (T): CB 70.918 70.918 69.969 0.949 RESID 21 (T): H 8.449 8.449 7.428 1.021 RESID 22 (G): C 172.841 172.841 171.888 0.953 RESID 22 (G): CA 44.229 44.229 44.371 -0.142 RESID 22 (G): H 7.928 7.928 7.034 0.894 RESID 23 (Q): N 117.973 117.973 124.394 -6.421 RESID 23 (Q): HA 4.533 4.533 4.688 -0.155 RESID 23 (Q): C 176.979 176.979 176.050 0.929 RESID 23 (Q): CA 54.099 54.099 54.818 -0.719 RESID 23 (Q): CB 30.565 30.565 31.511 -0.946 RESID 23 (Q): H 7.141 7.141 7.812 -0.671 RESID 24 (G): N 111.998 111.998 108.477 3.521 RESID 24 (G): C 174.510 174.510 174.091 0.419 RESID 24 (G): CA 44.906 44.906 45.206 -0.300 RESID 24 (G): H 8.841 8.841 8.762 0.079 RESID 25 (R): N 121.958 121.958 121.565 0.393 RESID 25 (R): HA 4.179 4.179 4.538 -0.359 RESID 25 (R): C 177.025 177.025 175.163 1.862 RESID 25 (R): CA 56.285 56.285 55.779 0.506 RESID 25 (R): CB 29.885 29.885 30.944 -1.059 RESID 25 (R): H 8.444 8.444 8.069 0.375 RESID 26 (T): N 122.468 122.468 120.072 2.396 RESID 26 (T): HA 3.226 3.226 4.699 -1.473 RESID 26 (T): CA 60.422 60.422 58.678 1.744 RESID 26 (T): CB 69.088 69.088 68.406 0.681 RESID 26 (T): H 8.369 8.369 8.487 -0.118 RESID 27 (P): HA 3.867 3.867 4.185 -0.318 RESID 27 (P): C 177.571 177.571 178.052 -0.481 RESID 27 (P): CA 62.174 62.174 63.020 -0.846 RESID 27 (P): CB 32.818 32.818 31.965 0.853 RESID 28 (K): N 126.298 126.298 121.902 4.396 RESID 28 (K): HA 3.925 3.925 3.964 -0.039 RESID 28 (K): CA 60.815 60.815 61.466 -0.651 RESID 28 (K): H 8.903 8.903 8.799 0.104 RESID 29 (P): HA 4.289 4.289 4.243 0.046 RESID 29 (P): C 180.695 180.695 178.764 1.931 RESID 29 (P): CA 65.875 65.875 65.402 0.473 RESID 29 (P): CB 31.770 31.770 31.030 0.740 RESID 30 (I): N 114.387 114.387 118.177 -3.790 RESID 30 (I): HA 3.021 3.021 3.948 -0.927 RESID 30 (I): C 176.633 176.633 178.087 -1.454 RESID 30 (I): CA 63.949 63.949 63.613 0.336 RESID 30 (I): CB 36.650 36.650 36.610 0.040 RESID 30 (I): H 6.051 6.051 7.913 -1.862 RESID 31 (A): N 123.060 123.060 122.185 0.875 RESID 31 (A): HA 3.720 3.720 3.982 -0.262 RESID 31 (A): C 181.571 181.571 179.508 2.063 RESID 31 (A): CA 55.456 55.456 55.702 -0.246 RESID 31 (A): CB 17.825 17.825 17.831 -0.006 RESID 31 (A): H 7.922 7.922 8.810 -0.888 RESID 32 (Q): N 117.568 117.568 119.324 -1.756 RESID 32 (Q): HA 3.934 3.934 4.052 -0.118 RESID 32 (Q): C 178.025 178.025 177.933 0.092 RESID 32 (Q): CA 58.424 58.424 58.798 -0.374 RESID 32 (Q): CB 28.285 28.285 28.325 -0.040 RESID 32 (Q): H 8.438 8.438 7.874 0.564 RESID 33 (A): N 121.972 121.972 122.580 -0.608 RESID 33 (A): HA 4.282 4.282 4.166 0.116 RESID 33 (A): C 181.426 181.426 179.828 1.598 RESID 33 (A): CA 55.082 55.082 55.191 -0.109 RESID 33 (A): CB 18.720 18.720 18.500 0.220 RESID 33 (A): H 7.099 7.099 7.491 -0.392 RESID 34 (L): N 119.898 119.898 118.620 1.278 RESID 34 (L): HA 4.297 4.297 4.164 0.133 RESID 34 (L): C 182.198 182.198 179.501 2.697 RESID 34 (L): CA 57.310 57.310 58.019 -0.709 RESID 34 (L): CB 40.490 40.490 41.748 -1.258 RESID 34 (L): H 8.538 8.538 7.946 0.592 RESID 35 (A): N 122.660 122.660 121.239 1.421 RESID 35 (A): HA 4.222 4.222 4.086 0.136 RESID 35 (A): C 179.762 179.762 179.402 0.360 RESID 35 (A): CA 54.226 54.226 54.871 -0.645 RESID 35 (A): CB 17.744 17.744 18.383 -0.639 RESID 35 (A): H 7.741 7.741 8.005 -0.264 RESID 36 (E): N 116.640 116.640 116.532 0.108 RESID 36 (E): HA 4.403 4.403 4.396 0.007 RESID 36 (E): C 177.531 177.531 177.518 0.013 RESID 36 (E): CA 55.856 55.856 56.270 -0.414 RESID 36 (E): CB 29.741 29.741 30.227 -0.486 RESID 36 (E): H 7.496 7.496 7.859 -0.363 RESID 37 (G): N 106.885 106.885 107.671 -0.786 RESID 37 (G): C 176.072 176.072 173.812 2.260 RESID 37 (G): CA 45.369 45.369 44.768 0.601 RESID 37 (G): H 7.802 7.802 7.721 0.081 RESID 38 (K): N 120.419 120.419 122.231 -1.812 RESID 38 (K): HA 4.479 4.479 4.478 0.001 RESID 38 (K): C 174.921 174.921 175.387 -0.466 RESID 38 (K): CA 55.927 55.927 55.721 0.206 RESID 38 (K): CB 31.850 31.850 33.448 -1.598 RESID 38 (K): H 7.935 7.935 8.065 -0.130 RESID 39 (S): N 114.172 114.172 118.791 -4.619 RESID 39 (S): HA 4.812 4.812 4.496 0.316 RESID 39 (S): C 176.690 176.690 175.320 1.370 RESID 39 (S): CA 56.473 56.473 57.218 -0.745 RESID 39 (S): CB 65.933 65.933 64.196 1.737 RESID 39 (S): H 8.579 8.579 8.609 -0.030 RESID 40 (L): N 126.212 126.212 122.569 3.643 RESID 40 (L): HA 4.201 4.201 4.054 0.147 RESID 40 (L): C 179.329 179.329 177.529 1.800 RESID 40 (L): CA 58.049 58.049 55.899 2.150 RESID 40 (L): CB 41.038 41.038 42.001 -0.963 RESID 40 (L): H 9.038 9.038 8.855 0.183 RESID 41 (D): N 115.700 115.700 118.367 -2.667 RESID 41 (D): HA 4.580 4.580 4.089 0.491 RESID 41 (D): C 179.063 179.063 177.088 1.975 RESID 41 (D): CA 56.353 56.353 56.269 0.084 RESID 41 (D): CB 40.217 40.217 40.410 -0.194 RESID 41 (D): H 8.217 8.217 8.048 0.169 RESID 42 (D): N 119.466 119.466 118.075 1.391 RESID 42 (D): HA 4.422 4.422 4.462 -0.040 RESID 42 (D): C 177.484 177.484 176.999 0.485 RESID 42 (D): CB 40.234 40.234 41.465 -1.232 RESID 42 (D): H 7.959 7.959 7.238 0.721 RESID 43 (F): N 117.109 117.109 116.466 0.643 RESID 43 (F): HA 4.873 4.873 4.715 0.158 RESID 43 (F): C 175.641 175.641 174.511 1.130 RESID 43 (F): CA 58.196 58.196 54.583 3.613 RESID 43 (F): CB 39.344 39.344 38.230 1.114 RESID 43 (F): H 8.320 8.320 6.772 1.548 RESID 44 (L): N 122.188 122.188 119.712 2.476 RESID 44 (L): HA 4.428 4.428 4.254 0.174 RESID 44 (L): C 178.294 178.294 176.899 1.395 RESID 44 (L): CA 56.434 56.434 54.810 1.624 RESID 44 (L): CB 42.835 42.835 41.715 1.119 RESID 44 (L): H 7.387 7.387 7.230 0.157 N HA C CA CB H RESID 3 (P): ----- -0.070 1.136 0.987 -0.223 ----- RESID 4 (R): 2.299 0.344 ----- -1.756 0.680 -0.057 RESID 5 (P): ----- -0.125 1.308 0.135 -0.386 ----- RESID 6 (A): -3.492 -0.284 0.402 1.911 -0.533 0.231 RESID 7 (K): 1.243 0.026 0.578 1.038 4.200 -0.235 RESID 8 (Y): -4.378 1.015 1.100 -0.537 -0.373 0.094 RESID 9 (K): -1.543 0.674 -0.271 -1.084 1.506 0.758 RESID 10 (F): -6.334 0.356 0.198 -0.536 -1.657 0.392 RESID 11 (T): 4.891 0.380 1.742 1.558 -0.476 1.288 RESID 12 (D): 0.988 0.884 1.602 -2.493 -2.439 0.536 RESID 13 (V): -0.869 0.220 0.683 0.228 -0.058 0.465 RESID 14 (N): 1.046 0.187 0.839 ----- 0.042 -0.271 RESID 15 (G): 0.225 ----- 2.018 0.293 ----- 0.879 RESID 16 (E): 2.294 0.123 1.066 -0.514 0.824 0.006 RESID 17 (T): 1.282 -0.740 -0.072 2.067 -0.664 0.436 RESID 18 (K): 3.278 -0.242 0.040 ----- -0.153 0.668 RESID 19 (T): -6.205 0.864 1.228 -2.627 3.528 -0.304 RESID 20 (W): -6.960 1.255 ----- -1.415 2.477 1.243 RESID 21 (T): ----- 0.042 ----- 1.786 0.949 1.021 RESID 22 (G): ----- ----- 0.953 -0.142 ----- 0.894 RESID 23 (Q): -6.421 -0.155 0.929 -0.719 -0.946 -0.671 RESID 24 (G): 3.521 ----- 0.419 -0.300 ----- 0.079 RESID 25 (R): 0.393 -0.359 1.862 0.506 -1.059 0.375 RESID 26 (T): 2.396 -1.473 ----- 1.744 0.681 -0.118 RESID 27 (P): ----- -0.318 -0.481 -0.846 0.853 ----- RESID 28 (K): 4.396 -0.039 ----- -0.651 ----- 0.104 RESID 29 (P): ----- 0.046 1.931 0.473 0.740 ----- RESID 30 (I): -3.790 -0.927 -1.454 0.336 0.040 -1.862 RESID 31 (A): 0.875 -0.262 2.063 -0.246 -0.006 -0.888 RESID 32 (Q): -1.756 -0.118 0.092 -0.374 -0.040 0.564 RESID 33 (A): -0.608 0.116 1.598 -0.109 0.220 -0.392 RESID 34 (L): 1.278 0.133 2.697 -0.709 -1.258 0.592 RESID 35 (A): 1.421 0.136 0.360 -0.645 -0.639 -0.264 RESID 36 (E): 0.108 0.007 0.013 -0.414 -0.486 -0.363 RESID 37 (G): -0.786 ----- 2.260 0.601 ----- 0.081 RESID 38 (K): -1.812 0.001 -0.466 0.206 -1.598 -0.130 RESID 39 (S): -4.619 0.316 1.370 -0.745 1.737 -0.030 RESID 40 (L): 3.643 0.147 1.800 2.150 -0.963 0.183 RESID 41 (D): -2.667 0.491 1.975 0.084 -0.194 0.169 RESID 42 (D): 1.391 -0.040 0.485 ----- -1.232 0.721 RESID 43 (F): 0.643 0.158 1.130 3.613 1.114 1.548 RESID 44 (L): 2.476 0.174 1.395 1.624 1.119 0.157 DATA CS_STAT_INFO N RMS: 3.177 ppm Count: 37 Average Difference: 0.261 +/- 3.210 ppm DATA CS_STAT_INFO HA RMS: 0.649 ppm Count: 47 Average Difference: -0.028 +/- 0.655 ppm DATA CS_STAT_INFO C RMS: 1.293 ppm Count: 37 Average Difference: -0.933 +/- 0.907 ppm DATA CS_STAT_INFO CA RMS: 1.265 ppm Count: 40 Average Difference: -0.111 +/- 1.276 ppm DATA CS_STAT_INFO CB RMS: 1.345 ppm Count: 38 Average Difference: -0.107 +/- 1.358 ppm DATA CS_STAT_INFO HN RMS: 0.667 ppm Count: 39 Average Difference: -0.220 +/- 0.638 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 122.420 122.420 120.330 2.090 RESID 2 (Q): HA 4.665 4.665 4.706 -0.041 RESID 2 (Q): CA 53.740 53.740 54.032 -0.292 RESID 2 (Q): CB 28.509 28.509 29.743 -1.234 RESID 2 (Q): H 8.573 8.573 7.925 0.648 RESID 3 (P): HA 4.464 4.464 4.559 -0.095 RESID 3 (P): C 177.173 177.173 175.955 1.218 RESID 3 (P): CA 62.946 62.946 62.055 0.891 RESID 3 (P): CB 32.109 32.109 32.383 -0.274 RESID 4 (R): N 122.684 122.684 120.389 2.295 RESID 4 (R): HA 4.578 4.578 4.176 0.402 RESID 4 (R): CA 53.646 53.646 55.489 -1.843 RESID 4 (R): CB 29.634 29.634 28.767 0.867 RESID 4 (R): H 8.438 8.438 8.413 0.025 RESID 5 (P): HA 4.400 4.400 4.499 -0.099 RESID 5 (P): C 177.137 177.137 175.693 1.444 RESID 5 (P): CA 62.490 62.490 62.548 -0.058 RESID 5 (P): CB 31.928 31.928 32.568 -0.640 RESID 6 (A): N 123.540 123.540 125.625 -2.085 RESID 6 (A): HA 3.919 3.919 4.354 -0.435 RESID 6 (A): C 176.845 176.845 175.924 0.921 RESID 6 (A): CA 53.270 53.270 51.083 2.187 RESID 6 (A): CB 19.045 19.045 19.757 -0.712 RESID 6 (A): H 8.360 8.360 8.136 0.224 RESID 7 (K): N 121.074 121.074 120.027 1.047 RESID 7 (K): HA 4.306 4.306 4.457 -0.151 RESID 7 (K): C 175.113 175.113 174.768 0.345 RESID 7 (K): CA 56.621 56.621 55.560 1.061 RESID 7 (K): CB 36.158 36.158 33.155 3.003 RESID 7 (K): H 7.691 7.691 8.010 -0.319 RESID 8 (Y): N 117.325 117.325 121.042 -3.717 RESID 8 (Y): HA 5.660 5.660 4.737 0.923 RESID 8 (Y): C 175.278 175.278 174.340 0.938 RESID 8 (Y): CA 56.011 56.011 55.948 0.063 RESID 8 (Y): CB 42.531 42.531 42.026 0.505 RESID 8 (Y): H 8.349 8.349 8.247 0.102 RESID 9 (K): N 120.812 120.812 121.787 -0.975 RESID 9 (K): HA 5.647 5.647 5.033 0.614 RESID 9 (K): C 174.978 174.978 175.372 -0.394 RESID 9 (K): CA 54.767 54.767 54.950 -0.183 RESID 9 (K): CB 36.033 36.033 34.259 1.774 RESID 9 (K): H 9.648 9.648 8.932 0.716 RESID 10 (F): N 118.595 118.595 123.883 -5.288 RESID 10 (F): HA 5.220 5.220 4.957 0.263 RESID 10 (F): C 172.698 172.698 172.397 0.301 RESID 10 (F): CA 55.854 55.854 56.267 -0.413 RESID 10 (F): CB 40.607 40.607 41.467 -0.860 RESID 10 (F): H 8.890 8.890 8.848 0.042 RESID 11 (T): N 117.249 117.249 116.244 1.005 RESID 11 (T): HA 4.745 4.745 4.209 0.536 RESID 11 (T): C 175.071 175.071 172.631 2.440 RESID 11 (T): CA 61.667 61.667 61.056 0.611 RESID 11 (T): CB 69.324 69.324 68.837 0.487 RESID 11 (T): H 8.904 8.904 7.762 1.142 RESID 12 (D): N 127.813 127.813 126.542 1.271 RESID 12 (D): HA 4.903 4.903 3.887 1.016 RESID 12 (D): C 179.041 179.041 177.929 1.112 RESID 12 (D): CA 52.773 52.773 54.565 -1.792 RESID 12 (D): CB 38.879 38.879 42.411 -3.532 RESID 12 (D): H 8.993 8.993 8.293 0.700 RESID 13 (V): N 117.388 117.388 120.753 -3.365 RESID 13 (V): HA 3.990 3.990 3.649 0.341 RESID 13 (V): C 176.796 176.796 175.676 1.120 RESID 13 (V): CA 64.349 64.349 64.436 -0.087 RESID 13 (V): CB 31.652 31.652 31.898 -0.245 RESID 13 (V): H 8.950 8.950 8.617 0.333 RESID 14 (N): N 117.303 117.303 115.045 2.258 RESID 14 (N): HA 4.781 4.781 4.637 0.144 RESID 14 (N): C 176.606 176.606 175.589 1.017 RESID 14 (N): CB 38.851 38.851 39.813 -0.962 RESID 14 (N): H 8.011 8.011 7.697 0.314 RESID 15 (G): N 108.443 108.443 108.066 0.377 RESID 15 (G): C 174.799 174.799 173.344 1.455 RESID 15 (G): CA 45.246 45.246 44.782 0.464 RESID 15 (G): H 8.288 8.288 7.930 0.358 RESID 16 (E): N 122.005 122.005 122.418 -0.413 RESID 16 (E): HA 4.373 4.373 4.210 0.163 RESID 16 (E): C 176.564 176.564 176.091 0.473 RESID 16 (E): CA 55.798 55.798 56.264 -0.466 RESID 16 (E): CB 30.932 30.932 29.324 1.608 RESID 16 (E): H 8.045 8.045 8.003 0.042 RESID 17 (T): N 120.458 120.458 121.393 -0.935 RESID 17 (T): HA 4.583 4.583 5.214 -0.631 RESID 17 (T): C 174.583 174.583 174.862 -0.279 RESID 17 (T): CA 63.471 63.471 61.274 2.197 RESID 17 (T): CB 69.004 69.004 68.044 0.960 RESID 17 (T): H 8.758 8.758 8.565 0.193 RESID 18 (K): N 129.000 129.000 125.551 3.449 RESID 18 (K): HA 4.581 4.581 4.854 -0.273 RESID 18 (K): C 174.995 174.995 174.620 0.375 RESID 18 (K): CB 36.219 36.219 36.499 -0.280 RESID 18 (K): H 8.848 8.848 7.990 0.858 RESID 19 (T): N 107.308 107.308 112.570 -5.262 RESID 19 (T): HA 5.662 5.662 4.800 0.862 RESID 19 (T): C 175.135 175.135 173.762 1.373 RESID 19 (T): CA 59.541 59.541 61.931 -2.390 RESID 19 (T): CB 72.571 72.571 69.454 3.117 RESID 19 (T): H 8.023 8.023 8.335 -0.312 RESID 20 (W): N 120.113 120.113 128.332 -8.219 RESID 20 (W): HA 5.793 5.793 4.543 1.250 RESID 20 (W): CA 55.233 55.233 56.960 -1.727 RESID 20 (W): CB 33.193 33.193 30.675 2.518 RESID 20 (W): H 9.317 9.317 8.488 0.829 RESID 21 (T): HA 4.280 4.280 4.180 0.100 RESID 21 (T): CA 62.844 62.844 61.328 1.516 RESID 21 (T): CB 70.918 70.918 69.878 1.040 RESID 21 (T): H 8.449 8.449 7.771 0.678 RESID 22 (G): C 172.841 172.841 173.032 -0.191 RESID 22 (G): CA 44.229 44.229 44.150 0.079 RESID 22 (G): H 7.928 7.928 7.226 0.702 RESID 23 (Q): N 117.973 117.973 121.897 -3.924 RESID 23 (Q): HA 4.533 4.533 4.165 0.368 RESID 23 (Q): C 176.979 176.979 174.815 2.164 RESID 23 (Q): CA 54.099 54.099 58.053 -3.954 RESID 23 (Q): CB 30.565 30.565 29.759 0.806 RESID 23 (Q): H 7.141 7.141 7.380 -0.239 RESID 24 (G): N 111.998 111.998 105.532 6.466 RESID 24 (G): C 174.510 174.510 173.864 0.646 RESID 24 (G): CA 44.906 44.906 44.651 0.255 RESID 24 (G): H 8.841 8.841 8.880 -0.039 RESID 25 (R): N 121.958 121.958 121.582 0.376 RESID 25 (R): HA 4.179 4.179 4.306 -0.127 RESID 25 (R): C 177.025 177.025 175.424 1.601 RESID 25 (R): CA 56.285 56.285 55.959 0.326 RESID 25 (R): CB 29.885 29.885 30.822 -0.937 RESID 25 (R): H 8.444 8.444 8.493 -0.049 RESID 26 (T): N 122.468 122.468 119.356 3.112 RESID 26 (T): HA 3.226 3.226 4.718 -1.492 RESID 26 (T): CA 60.422 60.422 59.429 0.993 RESID 26 (T): CB 69.088 69.088 68.976 0.112 RESID 26 (T): H 8.369 8.369 8.339 0.030 RESID 27 (P): HA 3.867 3.867 4.130 -0.263 RESID 27 (P): C 177.571 177.571 178.034 -0.463 RESID 27 (P): CA 62.174 62.174 62.803 -0.629 RESID 27 (P): CB 32.818 32.818 32.063 0.755 RESID 28 (K): N 126.298 126.298 122.062 4.236 RESID 28 (K): HA 3.925 3.925 3.969 -0.044 RESID 28 (K): CA 60.815 60.815 61.801 -0.986 RESID 28 (K): H 8.903 8.903 8.838 0.065 RESID 29 (P): HA 4.289 4.289 4.231 0.058 RESID 29 (P): C 180.695 180.695 178.786 1.909 RESID 29 (P): CA 65.875 65.875 65.497 0.378 RESID 29 (P): CB 31.770 31.770 31.028 0.742 RESID 30 (I): N 114.387 114.387 118.328 -3.941 RESID 30 (I): HA 3.021 3.021 4.005 -0.984 RESID 30 (I): C 176.633 176.633 178.126 -1.493 RESID 30 (I): CA 63.949 63.949 63.379 0.570 RESID 30 (I): CB 36.650 36.650 36.653 -0.003 RESID 30 (I): H 6.051 6.051 7.977 -1.926 RESID 31 (A): N 123.060 123.060 122.504 0.556 RESID 31 (A): HA 3.720 3.720 4.003 -0.283 RESID 31 (A): C 181.571 181.571 179.635 1.936 RESID 31 (A): CA 55.456 55.456 55.779 -0.323 RESID 31 (A): CB 17.825 17.825 17.854 -0.029 RESID 31 (A): H 7.922 7.922 8.793 -0.871 RESID 32 (Q): N 117.568 117.568 119.269 -1.701 RESID 32 (Q): HA 3.934 3.934 4.051 -0.117 RESID 32 (Q): C 178.025 178.025 177.994 0.031 RESID 32 (Q): CA 58.424 58.424 58.889 -0.465 RESID 32 (Q): CB 28.285 28.285 28.534 -0.249 RESID 32 (Q): H 8.438 8.438 7.861 0.577 RESID 33 (A): N 121.972 121.972 122.933 -0.961 RESID 33 (A): HA 4.282 4.282 4.206 0.076 RESID 33 (A): C 181.426 181.426 180.036 1.390 RESID 33 (A): CA 55.082 55.082 55.218 -0.136 RESID 33 (A): CB 18.720 18.720 18.630 0.090 RESID 33 (A): H 7.099 7.099 7.531 -0.432 RESID 34 (L): N 119.898 119.898 118.520 1.378 RESID 34 (L): HA 4.297 4.297 4.682 -0.385 RESID 34 (L): C 182.198 182.198 180.388 1.810 RESID 34 (L): CA 57.310 57.310 57.671 -0.361 RESID 34 (L): CB 40.490 40.490 41.482 -0.992 RESID 34 (L): H 8.538 8.538 8.877 -0.339 RESID 35 (A): N 122.660 122.660 121.599 1.061 RESID 35 (A): HA 4.222 4.222 4.151 0.071 RESID 35 (A): C 179.762 179.762 178.775 0.987 RESID 35 (A): CA 54.226 54.226 54.614 -0.388 RESID 35 (A): CB 17.744 17.744 18.278 -0.534 RESID 35 (A): H 7.741 7.741 8.371 -0.630 RESID 36 (E): N 116.640 116.640 116.291 0.349 RESID 36 (E): HA 4.403 4.403 4.256 0.147 RESID 36 (E): C 177.531 177.531 177.671 -0.140 RESID 36 (E): CA 55.856 55.856 57.106 -1.250 RESID 36 (E): CB 29.741 29.741 30.202 -0.461 RESID 36 (E): H 7.496 7.496 7.652 -0.156 RESID 37 (G): N 106.885 106.885 107.253 -0.368 RESID 37 (G): C 176.072 176.072 174.338 1.734 RESID 37 (G): CA 45.369 45.369 45.041 0.328 RESID 37 (G): H 7.802 7.802 8.161 -0.359 RESID 38 (K): N 120.419 120.419 121.301 -0.882 RESID 38 (K): HA 4.479 4.479 4.610 -0.131 RESID 38 (K): C 174.921 174.921 175.807 -0.886 RESID 38 (K): CA 55.927 55.927 54.803 1.125 RESID 38 (K): CB 31.850 31.850 33.190 -1.340 RESID 38 (K): H 7.935 7.935 7.551 0.384 RESID 39 (S): N 114.172 114.172 115.747 -1.575 RESID 39 (S): HA 4.812 4.812 4.461 0.351 RESID 39 (S): C 176.690 176.690 175.997 0.693 RESID 39 (S): CA 56.473 56.473 56.604 -0.131 RESID 39 (S): CB 65.933 65.933 64.004 1.929 RESID 39 (S): H 8.579 8.579 8.457 0.122 RESID 40 (L): N 126.212 126.212 122.034 4.178 RESID 40 (L): HA 4.201 4.201 4.103 0.098 RESID 40 (L): C 179.329 179.329 177.848 1.481 RESID 40 (L): CA 58.049 58.049 56.117 1.932 RESID 40 (L): CB 41.038 41.038 42.000 -0.962 RESID 40 (L): H 9.038 9.038 8.802 0.236 RESID 41 (D): N 115.700 115.700 117.912 -2.212 RESID 41 (D): HA 4.580 4.580 3.847 0.733 RESID 41 (D): C 179.063 179.063 177.245 1.818 RESID 41 (D): CA 56.353 56.353 57.106 -0.753 RESID 41 (D): CB 40.217 40.217 40.131 0.086 RESID 41 (D): H 8.217 8.217 8.135 0.082 RESID 42 (D): N 119.466 119.466 118.701 0.765 RESID 42 (D): HA 4.422 4.422 4.366 0.056 RESID 42 (D): C 177.484 177.484 176.685 0.799 RESID 42 (D): CB 40.234 40.234 41.006 -0.772 RESID 42 (D): H 7.959 7.959 7.386 0.573 RESID 43 (F): N 117.109 117.109 116.833 0.276 RESID 43 (F): HA 4.873 4.873 4.720 0.153 RESID 43 (F): C 175.641 175.641 174.519 1.122 RESID 43 (F): CA 58.196 58.196 54.904 3.292 RESID 43 (F): CB 39.344 39.344 38.548 0.796 RESID 43 (F): H 8.320 8.320 7.138 1.182 RESID 44 (L): N 122.188 122.188 120.005 2.183 RESID 44 (L): HA 4.428 4.428 4.263 0.165 RESID 44 (L): C 178.294 178.294 176.997 1.297 RESID 44 (L): CA 56.434 56.434 55.146 1.288 RESID 44 (L): CB 42.835 42.835 40.756 2.079 RESID 44 (L): H 7.387 7.387 7.117 0.270 N HA C CA CB H RESID 3 (P): ----- -0.095 1.218 0.891 -0.274 ----- RESID 4 (R): 2.295 0.402 ----- -1.843 0.867 0.025 RESID 5 (P): ----- -0.099 1.444 -0.058 -0.640 ----- RESID 6 (A): -2.085 -0.435 0.921 2.187 -0.712 0.224 RESID 7 (K): 1.047 -0.151 0.345 1.061 3.003 -0.319 RESID 8 (Y): -3.717 0.923 0.938 0.063 0.505 0.102 RESID 9 (K): -0.975 0.614 -0.394 -0.183 1.774 0.716 RESID 10 (F): -5.288 0.263 0.301 -0.413 -0.860 0.042 RESID 11 (T): 1.005 0.536 2.440 0.611 0.487 1.142 RESID 12 (D): 1.271 1.016 1.112 -1.792 -3.532 0.700 RESID 13 (V): -3.365 0.341 1.120 -0.087 -0.245 0.333 RESID 14 (N): 2.258 0.144 1.017 ----- -0.962 0.314 RESID 15 (G): 0.377 ----- 1.455 0.464 ----- 0.358 RESID 16 (E): -0.413 0.163 0.473 -0.466 1.608 0.042 RESID 17 (T): -0.935 -0.631 -0.279 2.197 0.960 0.193 RESID 18 (K): 3.449 -0.273 0.375 ----- -0.280 0.858 RESID 19 (T): -5.262 0.862 1.373 -2.390 3.117 -0.312 RESID 20 (W): -8.219 1.250 ----- -1.727 2.518 0.829 RESID 21 (T): ----- 0.100 ----- 1.516 1.040 0.678 RESID 22 (G): ----- ----- -0.191 0.079 ----- 0.702 RESID 23 (Q): -3.924 0.368 2.164 -3.954 0.806 -0.239 RESID 24 (G): 6.466 ----- 0.646 0.255 ----- -0.039 RESID 25 (R): 0.376 -0.127 1.601 0.326 -0.937 -0.049 RESID 26 (T): 3.112 -1.492 ----- 0.993 0.112 0.030 RESID 27 (P): ----- -0.263 -0.463 -0.629 0.755 ----- RESID 28 (K): 4.236 -0.044 ----- -0.986 ----- 0.065 RESID 29 (P): ----- 0.058 1.909 0.378 0.742 ----- RESID 30 (I): -3.941 -0.984 -1.493 0.570 -0.003 -1.926 RESID 31 (A): 0.556 -0.283 1.936 -0.323 -0.029 -0.871 RESID 32 (Q): -1.701 -0.117 0.031 -0.465 -0.249 0.577 RESID 33 (A): -0.961 0.076 1.390 -0.136 0.090 -0.432 RESID 34 (L): 1.378 -0.385 1.810 -0.361 -0.992 -0.339 RESID 35 (A): 1.061 0.071 0.987 -0.388 -0.534 -0.630 RESID 36 (E): 0.349 0.147 -0.140 -1.250 -0.461 -0.156 RESID 37 (G): -0.368 ----- 1.734 0.328 ----- -0.359 RESID 38 (K): -0.882 -0.131 -0.886 1.125 -1.340 0.384 RESID 39 (S): -1.575 0.351 0.693 -0.131 1.929 0.122 RESID 40 (L): 4.178 0.098 1.481 1.932 -0.962 0.236 RESID 41 (D): -2.212 0.733 1.818 -0.753 0.086 0.082 RESID 42 (D): 0.765 0.056 0.799 ----- -0.772 0.573 RESID 43 (F): 0.276 0.153 1.122 3.292 0.796 1.182 RESID 44 (L): 2.183 0.165 1.297 1.288 2.079 0.270 DATA CS_STAT_INFO N RMS: 2.960 ppm Count: 37 Average Difference: 0.192 +/- 2.994 ppm DATA CS_STAT_INFO HA RMS: 0.656 ppm Count: 47 Average Difference: -0.036 +/- 0.662 ppm DATA CS_STAT_INFO C RMS: 1.238 ppm Count: 37 Average Difference: -0.868 +/- 0.895 ppm DATA CS_STAT_INFO CA RMS: 1.316 ppm Count: 40 Average Difference: -0.023 +/- 1.332 ppm DATA CS_STAT_INFO CB RMS: 1.328 ppm Count: 38 Average Difference: -0.217 +/- 1.328 ppm DATA CS_STAT_INFO HN RMS: 0.588 ppm Count: 39 Average Difference: -0.148 +/- 0.577 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 122.420 122.420 121.244 1.176 RESID 2 (Q): HA 4.665 4.665 4.556 0.109 RESID 2 (Q): CA 53.740 53.740 54.898 -1.158 RESID 2 (Q): CB 28.509 28.509 30.195 -1.687 RESID 2 (Q): H 8.573 8.573 8.188 0.385 RESID 3 (P): HA 4.464 4.464 4.628 -0.164 RESID 3 (P): C 177.173 177.173 175.884 1.289 RESID 3 (P): CA 62.946 62.946 62.114 0.832 RESID 3 (P): CB 32.109 32.109 32.456 -0.347 RESID 4 (R): N 122.684 122.684 120.204 2.480 RESID 4 (R): HA 4.578 4.578 4.201 0.377 RESID 4 (R): CA 53.646 53.646 55.832 -2.186 RESID 4 (R): CB 29.634 29.634 29.299 0.335 RESID 4 (R): H 8.438 8.438 8.471 -0.033 RESID 5 (P): HA 4.400 4.400 4.472 -0.072 RESID 5 (P): C 177.137 177.137 175.812 1.325 RESID 5 (P): CA 62.490 62.490 62.376 0.114 RESID 5 (P): CB 31.928 31.928 31.517 0.411 RESID 6 (A): N 123.540 123.540 127.801 -4.261 RESID 6 (A): HA 3.919 3.919 4.285 -0.366 RESID 6 (A): C 176.845 176.845 176.421 0.424 RESID 6 (A): CA 53.270 53.270 51.173 2.097 RESID 6 (A): CB 19.045 19.045 19.925 -0.880 RESID 6 (A): H 8.360 8.360 7.845 0.515 RESID 7 (K): N 121.074 121.074 120.021 1.053 RESID 7 (K): HA 4.306 4.306 4.281 0.025 RESID 7 (K): C 175.113 175.113 174.557 0.556 RESID 7 (K): CA 56.621 56.621 55.607 1.014 RESID 7 (K): CB 36.158 36.158 31.850 4.308 RESID 7 (K): H 7.691 7.691 7.937 -0.246 RESID 8 (Y): N 117.325 117.325 121.866 -4.541 RESID 8 (Y): HA 5.660 5.660 4.632 1.028 RESID 8 (Y): C 175.278 175.278 174.083 1.195 RESID 8 (Y): CA 56.011 56.011 56.590 -0.578 RESID 8 (Y): CB 42.531 42.531 42.929 -0.398 RESID 8 (Y): H 8.349 8.349 8.264 0.085 RESID 9 (K): N 120.812 120.812 122.302 -1.490 RESID 9 (K): HA 5.647 5.647 4.895 0.752 RESID 9 (K): C 174.978 174.978 175.147 -0.169 RESID 9 (K): CA 54.767 54.767 55.882 -1.115 RESID 9 (K): CB 36.033 36.033 34.453 1.580 RESID 9 (K): H 9.648 9.648 8.846 0.802 RESID 10 (F): N 118.595 118.595 125.401 -6.806 RESID 10 (F): HA 5.220 5.220 4.937 0.283 RESID 10 (F): C 172.698 172.698 172.550 0.148 RESID 10 (F): CA 55.854 55.854 56.397 -0.543 RESID 10 (F): CB 40.607 40.607 41.864 -1.257 RESID 10 (F): H 8.890 8.890 8.401 0.489 RESID 11 (T): N 117.249 117.249 115.826 1.423 RESID 11 (T): HA 4.745 4.745 4.446 0.299 RESID 11 (T): C 175.071 175.071 172.896 2.175 RESID 11 (T): CA 61.667 61.667 60.270 1.397 RESID 11 (T): CB 69.324 69.324 69.225 0.099 RESID 11 (T): H 8.904 8.904 7.793 1.111 RESID 12 (D): N 127.813 127.813 125.209 2.604 RESID 12 (D): HA 4.903 4.903 3.857 1.046 RESID 12 (D): C 179.041 179.041 177.601 1.440 RESID 12 (D): CA 52.773 52.773 53.916 -1.143 RESID 12 (D): CB 38.879 38.879 42.432 -3.553 RESID 12 (D): H 8.993 8.993 8.232 0.761 RESID 13 (V): N 117.388 117.388 120.209 -2.821 RESID 13 (V): HA 3.990 3.990 3.834 0.156 RESID 13 (V): C 176.796 176.796 176.118 0.678 RESID 13 (V): CA 64.349 64.349 64.139 0.210 RESID 13 (V): CB 31.652 31.652 31.988 -0.336 RESID 13 (V): H 8.950 8.950 8.666 0.284 RESID 14 (N): N 117.303 117.303 116.339 0.964 RESID 14 (N): HA 4.781 4.781 4.652 0.129 RESID 14 (N): C 176.606 176.606 175.567 1.039 RESID 14 (N): CB 38.851 38.851 39.194 -0.343 RESID 14 (N): H 8.011 8.011 8.024 -0.013 RESID 15 (G): N 108.443 108.443 108.259 0.184 RESID 15 (G): C 174.799 174.799 173.690 1.109 RESID 15 (G): CA 45.246 45.246 44.938 0.308 RESID 15 (G): H 8.288 8.288 7.746 0.542 RESID 16 (E): N 122.005 122.005 119.820 2.185 RESID 16 (E): HA 4.373 4.373 4.261 0.112 RESID 16 (E): C 176.564 176.564 174.690 1.874 RESID 16 (E): CA 55.798 55.798 56.046 -0.248 RESID 16 (E): CB 30.932 30.932 30.435 0.497 RESID 16 (E): H 8.045 8.045 7.854 0.191 RESID 17 (T): N 120.458 120.458 115.888 4.570 RESID 17 (T): HA 4.583 4.583 5.257 -0.674 RESID 17 (T): C 174.583 174.583 173.595 0.988 RESID 17 (T): CA 63.471 63.471 60.985 2.486 RESID 17 (T): CB 69.004 69.004 69.599 -0.595 RESID 17 (T): H 8.758 8.758 8.311 0.447 RESID 18 (K): N 129.000 129.000 125.775 3.225 RESID 18 (K): HA 4.581 4.581 4.764 -0.183 RESID 18 (K): C 174.995 174.995 175.244 -0.249 RESID 18 (K): CB 36.219 36.219 36.472 -0.253 RESID 18 (K): H 8.848 8.848 8.154 0.694 RESID 19 (T): N 107.308 107.308 113.513 -6.205 RESID 19 (T): HA 5.662 5.662 4.673 0.989 RESID 19 (T): C 175.135 175.135 173.909 1.226 RESID 19 (T): CA 59.541 59.541 62.340 -2.799 RESID 19 (T): CB 72.571 72.571 69.252 3.318 RESID 19 (T): H 8.023 8.023 8.364 -0.341 RESID 20 (W): N 120.113 120.113 127.466 -7.353 RESID 20 (W): HA 5.793 5.793 4.577 1.216 RESID 20 (W): CA 55.233 55.233 56.887 -1.654 RESID 20 (W): CB 33.193 33.193 30.867 2.326 RESID 20 (W): H 9.317 9.317 8.011 1.306 RESID 21 (T): HA 4.280 4.280 4.046 0.234 RESID 21 (T): CA 62.844 62.844 61.212 1.632 RESID 21 (T): CB 70.918 70.918 70.212 0.706 RESID 21 (T): H 8.449 8.449 7.479 0.970 RESID 22 (G): C 172.841 172.841 173.138 -0.297 RESID 22 (G): CA 44.229 44.229 44.442 -0.213 RESID 22 (G): H 7.928 7.928 7.236 0.692 RESID 23 (Q): N 117.973 117.973 121.570 -3.597 RESID 23 (Q): HA 4.533 4.533 4.131 0.402 RESID 23 (Q): C 176.979 176.979 175.412 1.567 RESID 23 (Q): CA 54.099 54.099 57.994 -3.895 RESID 23 (Q): CB 30.565 30.565 29.690 0.875 RESID 23 (Q): H 7.141 7.141 7.575 -0.434 RESID 24 (G): N 111.998 111.998 107.077 4.921 RESID 24 (G): C 174.510 174.510 173.680 0.830 RESID 24 (G): CA 44.906 44.906 44.999 -0.093 RESID 24 (G): H 8.841 8.841 8.788 0.053 RESID 25 (R): N 121.958 121.958 121.637 0.321 RESID 25 (R): HA 4.179 4.179 4.356 -0.177 RESID 25 (R): C 177.025 177.025 175.426 1.599 RESID 25 (R): CA 56.285 56.285 55.838 0.447 RESID 25 (R): CB 29.885 29.885 30.946 -1.061 RESID 25 (R): H 8.444 8.444 8.340 0.104 RESID 26 (T): N 122.468 122.468 119.721 2.747 RESID 26 (T): HA 3.226 3.226 4.765 -1.539 RESID 26 (T): CA 60.422 60.422 59.666 0.756 RESID 26 (T): CB 69.088 69.088 69.110 -0.022 RESID 26 (T): H 8.369 8.369 8.395 -0.026 RESID 27 (P): HA 3.867 3.867 4.226 -0.359 RESID 27 (P): C 177.571 177.571 178.174 -0.603 RESID 27 (P): CA 62.174 62.174 62.990 -0.816 RESID 27 (P): CB 32.818 32.818 32.017 0.801 RESID 28 (K): N 126.298 126.298 121.525 4.773 RESID 28 (K): HA 3.925 3.925 3.970 -0.045 RESID 28 (K): CA 60.815 60.815 61.671 -0.856 RESID 28 (K): H 8.903 8.903 8.822 0.081 RESID 29 (P): HA 4.289 4.289 4.365 -0.076 RESID 29 (P): C 180.695 180.695 178.933 1.762 RESID 29 (P): CA 65.875 65.875 65.414 0.461 RESID 29 (P): CB 31.770 31.770 31.241 0.530 RESID 30 (I): N 114.387 114.387 118.133 -3.746 RESID 30 (I): HA 3.021 3.021 4.027 -1.006 RESID 30 (I): C 176.633 176.633 178.099 -1.466 RESID 30 (I): CA 63.949 63.949 63.219 0.730 RESID 30 (I): CB 36.650 36.650 36.535 0.115 RESID 30 (I): H 6.051 6.051 7.939 -1.888 RESID 31 (A): N 123.060 123.060 122.349 0.711 RESID 31 (A): HA 3.720 3.720 3.972 -0.252 RESID 31 (A): C 181.571 181.571 179.815 1.756 RESID 31 (A): CA 55.456 55.456 55.881 -0.425 RESID 31 (A): CB 17.825 17.825 17.919 -0.094 RESID 31 (A): H 7.922 7.922 8.866 -0.944 RESID 32 (Q): N 117.568 117.568 118.182 -0.614 RESID 32 (Q): HA 3.934 3.934 4.045 -0.111 RESID 32 (Q): C 178.025 178.025 178.414 -0.389 RESID 32 (Q): CA 58.424 58.424 58.725 -0.301 RESID 32 (Q): CB 28.285 28.285 28.584 -0.299 RESID 32 (Q): H 8.438 8.438 7.862 0.576 RESID 33 (A): N 121.972 121.972 123.333 -1.361 RESID 33 (A): HA 4.282 4.282 4.239 0.043 RESID 33 (A): C 181.426 181.426 179.493 1.933 RESID 33 (A): CA 55.082 55.082 55.081 0.001 RESID 33 (A): CB 18.720 18.720 18.710 0.010 RESID 33 (A): H 7.099 7.099 7.504 -0.405 RESID 34 (L): N 119.898 119.898 119.151 0.747 RESID 34 (L): HA 4.297 4.297 4.587 -0.290 RESID 34 (L): C 182.198 182.198 180.335 1.863 RESID 34 (L): CA 57.310 57.310 57.106 0.204 RESID 34 (L): CB 40.490 40.490 42.194 -1.704 RESID 34 (L): H 8.538 8.538 8.883 -0.345 RESID 35 (A): N 122.660 122.660 122.042 0.618 RESID 35 (A): HA 4.222 4.222 4.099 0.123 RESID 35 (A): C 179.762 179.762 179.116 0.646 RESID 35 (A): CA 54.226 54.226 54.763 -0.537 RESID 35 (A): CB 17.744 17.744 18.243 -0.499 RESID 35 (A): H 7.741 7.741 8.257 -0.516 RESID 36 (E): N 116.640 116.640 116.790 -0.150 RESID 36 (E): HA 4.403 4.403 4.291 0.112 RESID 36 (E): C 177.531 177.531 177.400 0.131 RESID 36 (E): CA 55.856 55.856 56.617 -0.761 RESID 36 (E): CB 29.741 29.741 29.997 -0.256 RESID 36 (E): H 7.496 7.496 7.756 -0.260 RESID 37 (G): N 106.885 106.885 106.766 0.119 RESID 37 (G): C 176.072 176.072 174.315 1.757 RESID 37 (G): CA 45.369 45.369 44.914 0.455 RESID 37 (G): H 7.802 7.802 8.074 -0.272 RESID 38 (K): N 120.419 120.419 121.600 -1.181 RESID 38 (K): HA 4.479 4.479 4.546 -0.067 RESID 38 (K): C 174.921 174.921 175.695 -0.774 RESID 38 (K): CA 55.927 55.927 55.328 0.599 RESID 38 (K): CB 31.850 31.850 33.528 -1.678 RESID 38 (K): H 7.935 7.935 7.588 0.347 RESID 39 (S): N 114.172 114.172 115.025 -0.853 RESID 39 (S): HA 4.812 4.812 4.487 0.325 RESID 39 (S): C 176.690 176.690 176.087 0.603 RESID 39 (S): CA 56.473 56.473 57.505 -1.032 RESID 39 (S): CB 65.933 65.933 64.083 1.850 RESID 39 (S): H 8.579 8.579 8.488 0.091 RESID 40 (L): N 126.212 126.212 122.722 3.490 RESID 40 (L): HA 4.201 4.201 4.188 0.013 RESID 40 (L): C 179.329 179.329 177.682 1.647 RESID 40 (L): CA 58.049 58.049 56.267 1.782 RESID 40 (L): CB 41.038 41.038 42.286 -1.248 RESID 40 (L): H 9.038 9.038 8.892 0.146 RESID 41 (D): N 115.700 115.700 118.806 -3.106 RESID 41 (D): HA 4.580 4.580 3.987 0.593 RESID 41 (D): C 179.063 179.063 178.082 0.981 RESID 41 (D): CA 56.353 56.353 57.543 -1.190 RESID 41 (D): CB 40.217 40.217 40.156 0.062 RESID 41 (D): H 8.217 8.217 8.180 0.037 RESID 42 (D): N 119.466 119.466 119.177 0.289 RESID 42 (D): HA 4.422 4.422 4.302 0.120 RESID 42 (D): C 177.484 177.484 176.726 0.758 RESID 42 (D): CB 40.234 40.234 40.806 -0.572 RESID 42 (D): H 7.959 7.959 7.418 0.541 RESID 43 (F): N 117.109 117.109 116.200 0.909 RESID 43 (F): HA 4.873 4.873 4.732 0.141 RESID 43 (F): C 175.641 175.641 174.666 0.975 RESID 43 (F): CA 58.196 58.196 55.533 2.663 RESID 43 (F): CB 39.344 39.344 38.573 0.771 RESID 43 (F): H 8.320 8.320 7.097 1.223 RESID 44 (L): N 122.188 122.188 119.835 2.353 RESID 44 (L): HA 4.428 4.428 4.162 0.266 RESID 44 (L): C 178.294 178.294 176.992 1.302 RESID 44 (L): CA 56.434 56.434 55.322 1.112 RESID 44 (L): CB 42.835 42.835 41.208 1.627 RESID 44 (L): H 7.387 7.387 7.047 0.340 N HA C CA CB H RESID 3 (P): ----- -0.164 1.289 0.832 -0.347 ----- RESID 4 (R): 2.480 0.377 ----- -2.186 0.335 -0.033 RESID 5 (P): ----- -0.072 1.325 0.114 0.411 ----- RESID 6 (A): -4.261 -0.366 0.424 2.097 -0.880 0.515 RESID 7 (K): 1.053 0.025 0.556 1.014 4.308 -0.246 RESID 8 (Y): -4.541 1.028 1.195 -0.578 -0.398 0.085 RESID 9 (K): -1.490 0.752 -0.169 -1.115 1.580 0.802 RESID 10 (F): -6.806 0.283 0.148 -0.543 -1.257 0.489 RESID 11 (T): 1.423 0.299 2.175 1.397 0.099 1.111 RESID 12 (D): 2.604 1.046 1.440 -1.143 -3.553 0.761 RESID 13 (V): -2.821 0.156 0.678 0.210 -0.336 0.284 RESID 14 (N): 0.964 0.129 1.039 ----- -0.343 -0.013 RESID 15 (G): 0.184 ----- 1.109 0.308 ----- 0.542 RESID 16 (E): 2.185 0.112 1.874 -0.248 0.497 0.191 RESID 17 (T): 4.570 -0.674 0.988 2.486 -0.595 0.447 RESID 18 (K): 3.225 -0.183 -0.249 ----- -0.253 0.694 RESID 19 (T): -6.205 0.989 1.226 -2.799 3.318 -0.341 RESID 20 (W): -7.353 1.216 ----- -1.654 2.326 1.306 RESID 21 (T): ----- 0.234 ----- 1.632 0.706 0.970 RESID 22 (G): ----- ----- -0.297 -0.213 ----- 0.692 RESID 23 (Q): -3.597 0.402 1.567 -3.895 0.875 -0.434 RESID 24 (G): 4.921 ----- 0.830 -0.093 ----- 0.053 RESID 25 (R): 0.321 -0.177 1.599 0.447 -1.061 0.104 RESID 26 (T): 2.747 -1.539 ----- 0.756 -0.022 -0.026 RESID 27 (P): ----- -0.359 -0.603 -0.816 0.801 ----- RESID 28 (K): 4.773 -0.045 ----- -0.856 ----- 0.081 RESID 29 (P): ----- -0.076 1.762 0.461 0.530 ----- RESID 30 (I): -3.746 -1.006 -1.466 0.730 0.115 -1.888 RESID 31 (A): 0.711 -0.252 1.756 -0.425 -0.094 -0.944 RESID 32 (Q): -0.614 -0.111 -0.389 -0.301 -0.299 0.576 RESID 33 (A): -1.361 0.043 1.933 0.001 0.010 -0.405 RESID 34 (L): 0.747 -0.290 1.863 0.204 -1.704 -0.345 RESID 35 (A): 0.618 0.123 0.646 -0.537 -0.499 -0.516 RESID 36 (E): -0.150 0.112 0.131 -0.761 -0.256 -0.260 RESID 37 (G): 0.119 ----- 1.757 0.455 ----- -0.272 RESID 38 (K): -1.181 -0.067 -0.774 0.599 -1.678 0.347 RESID 39 (S): -0.853 0.325 0.603 -1.032 1.850 0.091 RESID 40 (L): 3.490 0.013 1.647 1.782 -1.248 0.146 RESID 41 (D): -3.106 0.593 0.981 -1.190 0.062 0.037 RESID 42 (D): 0.289 0.120 0.758 ----- -0.572 0.541 RESID 43 (F): 0.909 0.141 0.975 2.663 0.771 1.223 RESID 44 (L): 2.353 0.266 1.302 1.112 1.627 0.340 DATA CS_STAT_INFO N RMS: 3.111 ppm Count: 37 Average Difference: 0.168 +/- 3.149 ppm DATA CS_STAT_INFO HA RMS: 0.668 ppm Count: 47 Average Difference: -0.042 +/- 0.674 ppm DATA CS_STAT_INFO C RMS: 1.211 ppm Count: 37 Average Difference: -0.855 +/- 0.869 ppm DATA CS_STAT_INFO CA RMS: 1.331 ppm Count: 40 Average Difference: 0.056 +/- 1.347 ppm DATA CS_STAT_INFO CB RMS: 1.403 ppm Count: 38 Average Difference: -0.083 +/- 1.419 ppm DATA CS_STAT_INFO HN RMS: 0.625 ppm Count: 39 Average Difference: -0.182 +/- 0.606 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 122.420 122.420 123.625 -1.205 RESID 2 (Q): HA 4.665 4.665 4.220 0.445 RESID 2 (Q): CA 53.740 53.740 54.891 -1.151 RESID 2 (Q): CB 28.509 28.509 29.166 -0.657 RESID 2 (Q): H 8.573 8.573 8.307 0.266 RESID 3 (P): HA 4.464 4.464 4.521 -0.057 RESID 3 (P): C 177.173 177.173 175.521 1.652 RESID 3 (P): CA 62.946 62.946 62.124 0.822 RESID 3 (P): CB 32.109 32.109 32.503 -0.394 RESID 4 (R): N 122.684 122.684 121.268 1.416 RESID 4 (R): HA 4.578 4.578 4.182 0.396 RESID 4 (R): CA 53.646 53.646 55.693 -2.047 RESID 4 (R): CB 29.634 29.634 29.975 -0.341 RESID 4 (R): H 8.438 8.438 8.487 -0.049 RESID 5 (P): HA 4.400 4.400 4.487 -0.087 RESID 5 (P): C 177.137 177.137 175.449 1.688 RESID 5 (P): CA 62.490 62.490 62.401 0.089 RESID 5 (P): CB 31.928 31.928 32.954 -1.026 RESID 6 (A): N 123.540 123.540 126.947 -3.407 RESID 6 (A): HA 3.919 3.919 4.354 -0.435 RESID 6 (A): C 176.845 176.845 175.756 1.089 RESID 6 (A): CA 53.270 53.270 50.890 2.380 RESID 6 (A): CB 19.045 19.045 19.975 -0.930 RESID 6 (A): H 8.360 8.360 8.271 0.089 RESID 7 (K): N 121.074 121.074 120.225 0.849 RESID 7 (K): HA 4.306 4.306 4.381 -0.075 RESID 7 (K): C 175.113 175.113 174.258 0.855 RESID 7 (K): CA 56.621 56.621 55.672 0.949 RESID 7 (K): CB 36.158 36.158 32.700 3.458 RESID 7 (K): H 7.691 7.691 7.836 -0.145 RESID 8 (Y): N 117.325 117.325 121.245 -3.920 RESID 8 (Y): HA 5.660 5.660 4.692 0.968 RESID 8 (Y): C 175.278 175.278 174.255 1.023 RESID 8 (Y): CA 56.011 56.011 56.439 -0.428 RESID 8 (Y): CB 42.531 42.531 42.597 -0.066 RESID 8 (Y): H 8.349 8.349 8.239 0.110 RESID 9 (K): N 120.812 120.812 122.344 -1.532 RESID 9 (K): HA 5.647 5.647 4.753 0.894 RESID 9 (K): C 174.978 174.978 175.139 -0.161 RESID 9 (K): CA 54.767 54.767 55.358 -0.591 RESID 9 (K): CB 36.033 36.033 33.803 2.230 RESID 9 (K): H 9.648 9.648 8.997 0.651 RESID 10 (F): N 118.595 118.595 123.738 -5.143 RESID 10 (F): HA 5.220 5.220 4.840 0.380 RESID 10 (F): C 172.698 172.698 172.454 0.244 RESID 10 (F): CA 55.854 55.854 56.457 -0.603 RESID 10 (F): CB 40.607 40.607 42.062 -1.455 RESID 10 (F): H 8.890 8.890 8.391 0.499 RESID 11 (T): N 117.249 117.249 116.260 0.989 RESID 11 (T): HA 4.745 4.745 4.334 0.411 RESID 11 (T): C 175.071 175.071 173.004 2.067 RESID 11 (T): CA 61.667 61.667 60.959 0.708 RESID 11 (T): CB 69.324 69.324 69.210 0.114 RESID 11 (T): H 8.904 8.904 7.795 1.109 RESID 12 (D): N 127.813 127.813 125.899 1.914 RESID 12 (D): HA 4.903 4.903 3.829 1.074 RESID 12 (D): C 179.041 179.041 177.270 1.771 RESID 12 (D): CA 52.773 52.773 53.653 -0.880 RESID 12 (D): CB 38.879 38.879 41.626 -2.747 RESID 12 (D): H 8.993 8.993 7.785 1.208 RESID 13 (V): N 117.388 117.388 120.809 -3.421 RESID 13 (V): HA 3.990 3.990 3.772 0.218 RESID 13 (V): C 176.796 176.796 176.288 0.508 RESID 13 (V): CA 64.349 64.349 64.822 -0.473 RESID 13 (V): CB 31.652 31.652 31.998 -0.346 RESID 13 (V): H 8.950 8.950 8.408 0.542 RESID 14 (N): N 117.303 117.303 116.991 0.312 RESID 14 (N): HA 4.781 4.781 4.637 0.144 RESID 14 (N): C 176.606 176.606 175.268 1.338 RESID 14 (N): CB 38.851 38.851 38.316 0.535 RESID 14 (N): H 8.011 8.011 8.319 -0.308 RESID 15 (G): N 108.443 108.443 107.968 0.475 RESID 15 (G): C 174.799 174.799 174.068 0.731 RESID 15 (G): CA 45.246 45.246 45.165 0.081 RESID 15 (G): H 8.288 8.288 7.544 0.744 RESID 16 (E): N 122.005 122.005 119.343 2.662 RESID 16 (E): HA 4.373 4.373 4.363 0.010 RESID 16 (E): C 176.564 176.564 175.709 0.855 RESID 16 (E): CA 55.798 55.798 56.876 -1.078 RESID 16 (E): CB 30.932 30.932 29.922 1.010 RESID 16 (E): H 8.045 8.045 8.011 0.034 RESID 17 (T): N 120.458 120.458 114.134 6.324 RESID 17 (T): HA 4.583 4.583 4.800 -0.217 RESID 17 (T): C 174.583 174.583 173.696 0.887 RESID 17 (T): CA 63.471 63.471 61.834 1.637 RESID 17 (T): CB 69.004 69.004 69.630 -0.626 RESID 17 (T): H 8.758 8.758 8.329 0.429 RESID 18 (K): N 129.000 129.000 123.783 5.217 RESID 18 (K): HA 4.581 4.581 4.829 -0.248 RESID 18 (K): C 174.995 174.995 175.578 -0.583 RESID 18 (K): CB 36.219 36.219 36.020 0.199 RESID 18 (K): H 8.848 8.848 8.135 0.713 RESID 19 (T): N 107.308 107.308 112.939 -5.631 RESID 19 (T): HA 5.662 5.662 4.659 1.003 RESID 19 (T): C 175.135 175.135 174.046 1.089 RESID 19 (T): CA 59.541 59.541 62.645 -3.104 RESID 19 (T): CB 72.571 72.571 69.284 3.287 RESID 19 (T): H 8.023 8.023 8.315 -0.292 RESID 20 (W): N 120.113 120.113 127.339 -7.226 RESID 20 (W): HA 5.793 5.793 4.614 1.179 RESID 20 (W): CA 55.233 55.233 56.699 -1.466 RESID 20 (W): CB 33.193 33.193 31.538 1.655 RESID 20 (W): H 9.317 9.317 8.000 1.317 RESID 21 (T): HA 4.280 4.280 4.239 0.041 RESID 21 (T): CA 62.844 62.844 62.073 0.771 RESID 21 (T): CB 70.918 70.918 70.907 0.011 RESID 21 (T): H 8.449 8.449 7.579 0.870 RESID 22 (G): C 172.841 172.841 173.601 -0.760 RESID 22 (G): CA 44.229 44.229 44.881 -0.652 RESID 22 (G): H 7.928 7.928 7.618 0.310 RESID 23 (Q): N 117.973 117.973 122.067 -4.094 RESID 23 (Q): HA 4.533 4.533 4.240 0.293 RESID 23 (Q): C 176.979 176.979 176.848 0.131 RESID 23 (Q): CA 54.099 54.099 54.325 -0.226 RESID 23 (Q): CB 30.565 30.565 27.437 3.128 RESID 23 (Q): H 7.141 7.141 7.458 -0.317 RESID 24 (G): N 111.998 111.998 111.174 0.824 RESID 24 (G): C 174.510 174.510 174.715 -0.205 RESID 24 (G): CA 44.906 44.906 45.946 -1.040 RESID 24 (G): H 8.841 8.841 8.152 0.689 RESID 25 (R): N 121.958 121.958 124.988 -3.030 RESID 25 (R): HA 4.179 4.179 4.223 -0.044 RESID 25 (R): C 177.025 177.025 175.159 1.866 RESID 25 (R): CA 56.285 56.285 57.017 -0.732 RESID 25 (R): CB 29.885 29.885 30.114 -0.229 RESID 25 (R): H 8.444 8.444 8.282 0.162 RESID 26 (T): N 122.468 122.468 119.810 2.658 RESID 26 (T): HA 3.226 3.226 4.825 -1.599 RESID 26 (T): CA 60.422 60.422 59.094 1.328 RESID 26 (T): CB 69.088 69.088 68.819 0.269 RESID 26 (T): H 8.369 8.369 8.398 -0.029 RESID 27 (P): HA 3.867 3.867 4.153 -0.286 RESID 27 (P): C 177.571 177.571 178.121 -0.550 RESID 27 (P): CA 62.174 62.174 62.903 -0.729 RESID 27 (P): CB 32.818 32.818 31.970 0.848 RESID 28 (K): N 126.298 126.298 122.471 3.827 RESID 28 (K): HA 3.925 3.925 3.958 -0.033 RESID 28 (K): CA 60.815 60.815 61.822 -1.007 RESID 28 (K): H 8.903 8.903 8.842 0.061 RESID 29 (P): HA 4.289 4.289 4.212 0.077 RESID 29 (P): C 180.695 180.695 178.801 1.894 RESID 29 (P): CA 65.875 65.875 65.414 0.461 RESID 29 (P): CB 31.770 31.770 31.020 0.750 RESID 30 (I): N 114.387 114.387 118.051 -3.664 RESID 30 (I): HA 3.021 3.021 3.786 -0.765 RESID 30 (I): C 176.633 176.633 178.126 -1.493 RESID 30 (I): CA 63.949 63.949 63.882 0.067 RESID 30 (I): CB 36.650 36.650 36.800 -0.150 RESID 30 (I): H 6.051 6.051 7.910 -1.859 RESID 31 (A): N 123.060 123.060 122.938 0.122 RESID 31 (A): HA 3.720 3.720 3.930 -0.210 RESID 31 (A): C 181.571 181.571 179.222 2.349 RESID 31 (A): CA 55.456 55.456 55.948 -0.492 RESID 31 (A): CB 17.825 17.825 17.838 -0.013 RESID 31 (A): H 7.922 7.922 8.928 -1.006 RESID 32 (Q): N 117.568 117.568 119.195 -1.627 RESID 32 (Q): HA 3.934 3.934 4.059 -0.125 RESID 32 (Q): C 178.025 178.025 178.164 -0.139 RESID 32 (Q): CA 58.424 58.424 58.838 -0.414 RESID 32 (Q): CB 28.285 28.285 28.517 -0.232 RESID 32 (Q): H 8.438 8.438 7.927 0.511 RESID 33 (A): N 121.972 121.972 122.856 -0.884 RESID 33 (A): HA 4.282 4.282 4.228 0.054 RESID 33 (A): C 181.426 181.426 179.960 1.466 RESID 33 (A): CA 55.082 55.082 55.133 -0.051 RESID 33 (A): CB 18.720 18.720 18.559 0.161 RESID 33 (A): H 7.099 7.099 7.425 -0.326 RESID 34 (L): N 119.898 119.898 119.472 0.426 RESID 34 (L): HA 4.297 4.297 4.654 -0.357 RESID 34 (L): C 182.198 182.198 180.295 1.903 RESID 34 (L): CA 57.310 57.310 57.197 0.113 RESID 34 (L): CB 40.490 40.490 42.135 -1.645 RESID 34 (L): H 8.538 8.538 8.762 -0.224 RESID 35 (A): N 122.660 122.660 121.172 1.488 RESID 35 (A): HA 4.222 4.222 4.132 0.090 RESID 35 (A): C 179.762 179.762 178.773 0.989 RESID 35 (A): CA 54.226 54.226 54.621 -0.395 RESID 35 (A): CB 17.744 17.744 18.219 -0.475 RESID 35 (A): H 7.741 7.741 8.537 -0.796 RESID 36 (E): N 116.640 116.640 116.413 0.227 RESID 36 (E): HA 4.403 4.403 4.242 0.161 RESID 36 (E): C 177.531 177.531 177.288 0.243 RESID 36 (E): CA 55.856 55.856 57.139 -1.283 RESID 36 (E): CB 29.741 29.741 30.261 -0.520 RESID 36 (E): H 7.496 7.496 7.675 -0.179 RESID 37 (G): N 106.885 106.885 106.498 0.387 RESID 37 (G): C 176.072 176.072 174.444 1.628 RESID 37 (G): CA 45.369 45.369 45.028 0.341 RESID 37 (G): H 7.802 7.802 8.183 -0.381 RESID 38 (K): N 120.419 120.419 121.934 -1.515 RESID 38 (K): HA 4.479 4.479 4.503 -0.024 RESID 38 (K): C 174.921 174.921 176.110 -1.189 RESID 38 (K): CA 55.927 55.927 55.385 0.542 RESID 38 (K): CB 31.850 31.850 33.455 -1.605 RESID 38 (K): H 7.935 7.935 7.549 0.386 RESID 39 (S): N 114.172 114.172 115.841 -1.669 RESID 39 (S): HA 4.812 4.812 4.529 0.283 RESID 39 (S): C 176.690 176.690 175.972 0.718 RESID 39 (S): CA 56.473 56.473 57.449 -0.976 RESID 39 (S): CB 65.933 65.933 64.196 1.737 RESID 39 (S): H 8.579 8.579 8.517 0.062 RESID 40 (L): N 126.212 126.212 121.663 4.549 RESID 40 (L): HA 4.201 4.201 4.154 0.047 RESID 40 (L): C 179.329 179.329 178.175 1.154 RESID 40 (L): CA 58.049 58.049 55.848 2.201 RESID 40 (L): CB 41.038 41.038 40.948 0.090 RESID 40 (L): H 9.038 9.038 8.865 0.173 RESID 41 (D): N 115.700 115.700 118.628 -2.928 RESID 41 (D): HA 4.580 4.580 4.001 0.579 RESID 41 (D): C 179.063 179.063 177.529 1.534 RESID 41 (D): CA 56.353 56.353 57.054 -0.701 RESID 41 (D): CB 40.217 40.217 40.219 -0.002 RESID 41 (D): H 8.217 8.217 8.243 -0.026 RESID 42 (D): N 119.466 119.466 119.149 0.317 RESID 42 (D): HA 4.422 4.422 4.339 0.083 RESID 42 (D): C 177.484 177.484 176.808 0.676 RESID 42 (D): CB 40.234 40.234 40.726 -0.492 RESID 42 (D): H 7.959 7.959 7.353 0.606 RESID 43 (F): N 117.109 117.109 116.351 0.758 RESID 43 (F): HA 4.873 4.873 4.727 0.146 RESID 43 (F): C 175.641 175.641 174.832 0.809 RESID 43 (F): CA 58.196 58.196 56.018 2.178 RESID 43 (F): CB 39.344 39.344 38.864 0.480 RESID 43 (F): H 8.320 8.320 7.268 1.052 RESID 44 (L): N 122.188 122.188 119.190 2.998 RESID 44 (L): HA 4.428 4.428 4.221 0.207 RESID 44 (L): C 178.294 178.294 177.171 1.123 RESID 44 (L): CA 56.434 56.434 55.324 1.110 RESID 44 (L): CB 42.835 42.835 41.550 1.285 RESID 44 (L): H 7.387 7.387 7.005 0.382 N HA C CA CB H RESID 3 (P): ----- -0.057 1.652 0.822 -0.394 ----- RESID 4 (R): 1.416 0.396 ----- -2.047 -0.341 -0.049 RESID 5 (P): ----- -0.087 1.688 0.089 -1.026 ----- RESID 6 (A): -3.407 -0.435 1.089 2.380 -0.930 0.089 RESID 7 (K): 0.849 -0.075 0.855 0.949 3.458 -0.145 RESID 8 (Y): -3.920 0.968 1.023 -0.428 -0.066 0.110 RESID 9 (K): -1.532 0.894 -0.161 -0.591 2.230 0.651 RESID 10 (F): -5.143 0.380 0.244 -0.603 -1.455 0.499 RESID 11 (T): 0.989 0.411 2.067 0.708 0.114 1.109 RESID 12 (D): 1.914 1.074 1.771 -0.880 -2.747 1.208 RESID 13 (V): -3.421 0.218 0.508 -0.473 -0.346 0.542 RESID 14 (N): 0.312 0.144 1.338 ----- 0.535 -0.308 RESID 15 (G): 0.475 ----- 0.731 0.081 ----- 0.744 RESID 16 (E): 2.662 0.010 0.855 -1.078 1.010 0.034 RESID 17 (T): 6.324 -0.217 0.887 1.637 -0.626 0.429 RESID 18 (K): 5.217 -0.248 -0.583 ----- 0.199 0.713 RESID 19 (T): -5.631 1.003 1.089 -3.104 3.287 -0.292 RESID 20 (W): -7.226 1.179 ----- -1.466 1.655 1.317 RESID 21 (T): ----- 0.041 ----- 0.771 0.011 0.870 RESID 22 (G): ----- ----- -0.760 -0.652 ----- 0.310 RESID 23 (Q): -4.094 0.293 0.131 -0.226 3.128 -0.317 RESID 24 (G): 0.824 ----- -0.205 -1.040 ----- 0.689 RESID 25 (R): -3.030 -0.044 1.866 -0.732 -0.229 0.162 RESID 26 (T): 2.658 -1.599 ----- 1.328 0.269 -0.029 RESID 27 (P): ----- -0.286 -0.550 -0.729 0.848 ----- RESID 28 (K): 3.827 -0.033 ----- -1.007 ----- 0.061 RESID 29 (P): ----- 0.077 1.894 0.461 0.750 ----- RESID 30 (I): -3.664 -0.765 -1.493 0.067 -0.150 -1.859 RESID 31 (A): 0.122 -0.210 2.349 -0.492 -0.013 -1.006 RESID 32 (Q): -1.627 -0.125 -0.139 -0.414 -0.232 0.511 RESID 33 (A): -0.884 0.054 1.466 -0.051 0.161 -0.326 RESID 34 (L): 0.426 -0.357 1.903 0.113 -1.645 -0.224 RESID 35 (A): 1.488 0.090 0.989 -0.395 -0.475 -0.796 RESID 36 (E): 0.227 0.161 0.243 -1.283 -0.520 -0.179 RESID 37 (G): 0.387 ----- 1.628 0.341 ----- -0.381 RESID 38 (K): -1.515 -0.024 -1.189 0.542 -1.605 0.386 RESID 39 (S): -1.669 0.283 0.718 -0.976 1.737 0.062 RESID 40 (L): 4.549 0.047 1.154 2.201 0.090 0.173 RESID 41 (D): -2.928 0.579 1.534 -0.701 -0.002 -0.026 RESID 42 (D): 0.317 0.083 0.676 ----- -0.492 0.606 RESID 43 (F): 0.758 0.146 0.809 2.178 0.480 1.052 RESID 44 (L): 2.998 0.207 1.123 1.110 1.285 0.382 DATA CS_STAT_INFO N RMS: 3.061 ppm Count: 37 Average Difference: 0.329 +/- 3.085 ppm DATA CS_STAT_INFO HA RMS: 0.669 ppm Count: 47 Average Difference: -0.096 +/- 0.669 ppm DATA CS_STAT_INFO C RMS: 1.218 ppm Count: 37 Average Difference: -0.789 +/- 0.940 ppm DATA CS_STAT_INFO CA RMS: 1.139 ppm Count: 40 Average Difference: 0.119 +/- 1.147 ppm DATA CS_STAT_INFO CB RMS: 1.326 ppm Count: 38 Average Difference: -0.192 +/- 1.330 ppm DATA CS_STAT_INFO HN RMS: 0.638 ppm Count: 39 Average Difference: -0.180 +/- 0.620 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 122.420 122.420 120.556 1.864 RESID 2 (Q): HA 4.665 4.665 4.730 -0.065 RESID 2 (Q): CA 53.740 53.740 54.295 -0.555 RESID 2 (Q): CB 28.509 28.509 29.136 -0.627 RESID 2 (Q): H 8.573 8.573 8.364 0.209 RESID 3 (P): HA 4.464 4.464 4.534 -0.070 RESID 3 (P): C 177.173 177.173 175.865 1.308 RESID 3 (P): CA 62.946 62.946 62.105 0.841 RESID 3 (P): CB 32.109 32.109 32.599 -0.490 RESID 4 (R): N 122.684 122.684 121.801 0.883 RESID 4 (R): HA 4.578 4.578 4.312 0.266 RESID 4 (R): CA 53.646 53.646 55.797 -2.151 RESID 4 (R): CB 29.634 29.634 28.638 0.996 RESID 4 (R): H 8.438 8.438 8.497 -0.059 RESID 5 (P): HA 4.400 4.400 4.715 -0.315 RESID 5 (P): C 177.137 177.137 175.268 1.869 RESID 5 (P): CA 62.490 62.490 62.219 0.271 RESID 5 (P): CB 31.928 31.928 33.115 -1.187 RESID 6 (A): N 123.540 123.540 121.677 1.863 RESID 6 (A): HA 3.919 3.919 4.273 -0.354 RESID 6 (A): C 176.845 176.845 176.144 0.701 RESID 6 (A): CA 53.270 53.270 51.276 1.994 RESID 6 (A): CB 19.045 19.045 20.071 -1.026 RESID 6 (A): H 8.360 8.360 8.027 0.333 RESID 7 (K): N 121.074 121.074 119.873 1.201 RESID 7 (K): HA 4.306 4.306 4.450 -0.144 RESID 7 (K): C 175.113 175.113 174.328 0.785 RESID 7 (K): CA 56.621 56.621 55.643 0.978 RESID 7 (K): CB 36.158 36.158 32.910 3.248 RESID 7 (K): H 7.691 7.691 7.912 -0.221 RESID 8 (Y): N 117.325 117.325 121.843 -4.518 RESID 8 (Y): HA 5.660 5.660 4.609 1.051 RESID 8 (Y): C 175.278 175.278 174.101 1.177 RESID 8 (Y): CA 56.011 56.011 56.594 -0.583 RESID 8 (Y): CB 42.531 42.531 42.842 -0.311 RESID 8 (Y): H 8.349 8.349 8.232 0.117 RESID 9 (K): N 120.812 120.812 122.234 -1.422 RESID 9 (K): HA 5.647 5.647 4.943 0.704 RESID 9 (K): C 174.978 174.978 175.284 -0.306 RESID 9 (K): CA 54.767 54.767 55.981 -1.214 RESID 9 (K): CB 36.033 36.033 34.293 1.740 RESID 9 (K): H 9.648 9.648 8.772 0.876 RESID 10 (F): N 118.595 118.595 125.137 -6.542 RESID 10 (F): HA 5.220 5.220 4.902 0.318 RESID 10 (F): C 172.698 172.698 172.577 0.121 RESID 10 (F): CA 55.854 55.854 56.527 -0.673 RESID 10 (F): CB 40.607 40.607 42.168 -1.561 RESID 10 (F): H 8.890 8.890 8.596 0.294 RESID 11 (T): N 117.249 117.249 112.430 4.819 RESID 11 (T): HA 4.745 4.745 4.281 0.464 RESID 11 (T): C 175.071 175.071 172.847 2.224 RESID 11 (T): CA 61.667 61.667 60.217 1.450 RESID 11 (T): CB 69.324 69.324 70.162 -0.839 RESID 11 (T): H 8.904 8.904 7.533 1.371 RESID 12 (D): N 127.813 127.813 124.478 3.335 RESID 12 (D): HA 4.903 4.903 3.915 0.988 RESID 12 (D): C 179.041 179.041 177.683 1.358 RESID 12 (D): CA 52.773 52.773 55.417 -2.644 RESID 12 (D): CB 38.879 38.879 41.290 -2.411 RESID 12 (D): H 8.993 8.993 7.984 1.009 RESID 13 (V): N 117.388 117.388 119.298 -1.910 RESID 13 (V): HA 3.990 3.990 3.774 0.216 RESID 13 (V): C 176.796 176.796 175.919 0.877 RESID 13 (V): CA 64.349 64.349 64.313 0.036 RESID 13 (V): CB 31.652 31.652 32.053 -0.401 RESID 13 (V): H 8.950 8.950 8.151 0.799 RESID 14 (N): N 117.303 117.303 116.077 1.226 RESID 14 (N): HA 4.781 4.781 4.684 0.097 RESID 14 (N): C 176.606 176.606 175.229 1.377 RESID 14 (N): CB 38.851 38.851 38.990 -0.139 RESID 14 (N): H 8.011 8.011 8.215 -0.204 RESID 15 (G): N 108.443 108.443 107.873 0.570 RESID 15 (G): C 174.799 174.799 174.030 0.769 RESID 15 (G): CA 45.246 45.246 44.908 0.338 RESID 15 (G): H 8.288 8.288 7.415 0.873 RESID 16 (E): N 122.005 122.005 119.299 2.706 RESID 16 (E): HA 4.373 4.373 4.278 0.095 RESID 16 (E): C 176.564 176.564 175.474 1.090 RESID 16 (E): CA 55.798 55.798 56.164 -0.366 RESID 16 (E): CB 30.932 30.932 30.033 0.899 RESID 16 (E): H 8.045 8.045 8.047 -0.002 RESID 17 (T): N 120.458 120.458 113.450 7.008 RESID 17 (T): HA 4.583 4.583 5.142 -0.559 RESID 17 (T): C 174.583 174.583 173.378 1.205 RESID 17 (T): CA 63.471 63.471 61.355 2.116 RESID 17 (T): CB 69.004 69.004 69.568 -0.564 RESID 17 (T): H 8.758 8.758 8.269 0.489 RESID 18 (K): N 129.000 129.000 122.613 6.387 RESID 18 (K): HA 4.581 4.581 4.767 -0.186 RESID 18 (K): C 174.995 174.995 174.931 0.064 RESID 18 (K): CB 36.219 36.219 36.348 -0.129 RESID 18 (K): H 8.848 8.848 8.131 0.717 RESID 19 (T): N 107.308 107.308 112.960 -5.652 RESID 19 (T): HA 5.662 5.662 4.754 0.908 RESID 19 (T): C 175.135 175.135 173.872 1.263 RESID 19 (T): CA 59.541 59.541 61.985 -2.444 RESID 19 (T): CB 72.571 72.571 69.447 3.124 RESID 19 (T): H 8.023 8.023 8.369 -0.346 RESID 20 (W): N 120.113 120.113 127.966 -7.853 RESID 20 (W): HA 5.793 5.793 4.559 1.234 RESID 20 (W): CA 55.233 55.233 56.540 -1.307 RESID 20 (W): CB 33.193 33.193 30.201 2.992 RESID 20 (W): H 9.317 9.317 8.278 1.039 RESID 21 (T): HA 4.280 4.280 4.264 0.016 RESID 21 (T): CA 62.844 62.844 62.004 0.841 RESID 21 (T): CB 70.918 70.918 70.152 0.766 RESID 21 (T): H 8.449 8.449 7.714 0.735 RESID 22 (G): C 172.841 172.841 173.414 -0.573 RESID 22 (G): CA 44.229 44.229 44.522 -0.293 RESID 22 (G): H 7.928 7.928 7.128 0.800 RESID 23 (Q): N 117.973 117.973 119.774 -1.801 RESID 23 (Q): HA 4.533 4.533 4.115 0.418 RESID 23 (Q): C 176.979 176.979 175.640 1.339 RESID 23 (Q): CA 54.099 54.099 57.542 -3.443 RESID 23 (Q): CB 30.565 30.565 29.515 1.050 RESID 23 (Q): H 7.141 7.141 6.964 0.177 RESID 24 (G): N 111.998 111.998 106.718 5.280 RESID 24 (G): C 174.510 174.510 173.344 1.166 RESID 24 (G): CA 44.906 44.906 45.307 -0.401 RESID 24 (G): H 8.841 8.841 8.530 0.311 RESID 25 (R): N 121.958 121.958 123.264 -1.306 RESID 25 (R): HA 4.179 4.179 4.365 -0.186 RESID 25 (R): C 177.025 177.025 175.760 1.265 RESID 25 (R): CA 56.285 56.285 56.514 -0.229 RESID 25 (R): CB 29.885 29.885 30.177 -0.292 RESID 25 (R): H 8.444 8.444 8.338 0.106 RESID 26 (T): N 122.468 122.468 119.278 3.190 RESID 26 (T): HA 3.226 3.226 4.793 -1.567 RESID 26 (T): CA 60.422 60.422 59.101 1.321 RESID 26 (T): CB 69.088 69.088 68.898 0.190 RESID 26 (T): H 8.369 8.369 8.411 -0.042 RESID 27 (P): HA 3.867 3.867 4.155 -0.288 RESID 27 (P): C 177.571 177.571 178.118 -0.547 RESID 27 (P): CA 62.174 62.174 62.902 -0.728 RESID 27 (P): CB 32.818 32.818 31.920 0.898 RESID 28 (K): N 126.298 126.298 121.903 4.395 RESID 28 (K): HA 3.925 3.925 3.969 -0.044 RESID 28 (K): CA 60.815 60.815 60.682 0.133 RESID 28 (K): H 8.903 8.903 8.845 0.058 RESID 29 (P): HA 4.289 4.289 4.200 0.089 RESID 29 (P): C 180.695 180.695 178.768 1.927 RESID 29 (P): CA 65.875 65.875 65.338 0.537 RESID 29 (P): CB 31.770 31.770 31.003 0.767 RESID 30 (I): N 114.387 114.387 117.973 -3.586 RESID 30 (I): HA 3.021 3.021 3.639 -0.618 RESID 30 (I): C 176.633 176.633 178.120 -1.487 RESID 30 (I): CA 63.949 63.949 63.955 -0.006 RESID 30 (I): CB 36.650 36.650 36.837 -0.187 RESID 30 (I): H 6.051 6.051 7.887 -1.836 RESID 31 (A): N 123.060 123.060 122.264 0.796 RESID 31 (A): HA 3.720 3.720 4.013 -0.293 RESID 31 (A): C 181.571 181.571 179.633 1.938 RESID 31 (A): CA 55.456 55.456 55.672 -0.216 RESID 31 (A): CB 17.825 17.825 17.875 -0.050 RESID 31 (A): H 7.922 7.922 8.832 -0.910 RESID 32 (Q): N 117.568 117.568 119.177 -1.609 RESID 32 (Q): HA 3.934 3.934 4.025 -0.091 RESID 32 (Q): C 178.025 178.025 177.920 0.105 RESID 32 (Q): CA 58.424 58.424 58.829 -0.405 RESID 32 (Q): CB 28.285 28.285 28.546 -0.261 RESID 32 (Q): H 8.438 8.438 7.667 0.771 RESID 33 (A): N 121.972 121.972 122.611 -0.639 RESID 33 (A): HA 4.282 4.282 4.069 0.213 RESID 33 (A): C 181.426 181.426 179.999 1.427 RESID 33 (A): CA 55.082 55.082 54.889 0.193 RESID 33 (A): CB 18.720 18.720 17.931 0.789 RESID 33 (A): H 7.099 7.099 7.377 -0.278 RESID 34 (L): N 119.898 119.898 118.821 1.077 RESID 34 (L): HA 4.297 4.297 4.801 -0.504 RESID 34 (L): C 182.198 182.198 180.076 2.122 RESID 34 (L): CA 57.310 57.310 56.858 0.452 RESID 34 (L): CB 40.490 40.490 42.308 -1.818 RESID 34 (L): H 8.538 8.538 8.828 -0.290 RESID 35 (A): N 122.660 122.660 122.269 0.391 RESID 35 (A): HA 4.222 4.222 4.112 0.110 RESID 35 (A): C 179.762 179.762 179.128 0.634 RESID 35 (A): CA 54.226 54.226 54.715 -0.489 RESID 35 (A): CB 17.744 17.744 18.164 -0.420 RESID 35 (A): H 7.741 7.741 8.300 -0.559 RESID 36 (E): N 116.640 116.640 115.888 0.752 RESID 36 (E): HA 4.403 4.403 4.290 0.113 RESID 36 (E): C 177.531 177.531 177.620 -0.089 RESID 36 (E): CA 55.856 55.856 56.619 -0.763 RESID 36 (E): CB 29.741 29.741 30.033 -0.292 RESID 36 (E): H 7.496 7.496 7.705 -0.209 RESID 37 (G): N 106.885 106.885 107.177 -0.292 RESID 37 (G): C 176.072 176.072 174.554 1.518 RESID 37 (G): CA 45.369 45.369 44.936 0.433 RESID 37 (G): H 7.802 7.802 8.196 -0.394 RESID 38 (K): N 120.419 120.419 121.268 -0.849 RESID 38 (K): HA 4.479 4.479 4.584 -0.105 RESID 38 (K): C 174.921 174.921 175.962 -1.041 RESID 38 (K): CA 55.927 55.927 55.478 0.449 RESID 38 (K): CB 31.850 31.850 33.973 -2.123 RESID 38 (K): H 7.935 7.935 7.775 0.160 RESID 39 (S): N 114.172 114.172 114.734 -0.562 RESID 39 (S): HA 4.812 4.812 4.516 0.296 RESID 39 (S): C 176.690 176.690 175.850 0.840 RESID 39 (S): CA 56.473 56.473 57.910 -1.437 RESID 39 (S): CB 65.933 65.933 64.532 1.401 RESID 39 (S): H 8.579 8.579 8.493 0.086 RESID 40 (L): N 126.212 126.212 122.022 4.190 RESID 40 (L): HA 4.201 4.201 2.926 1.275 RESID 40 (L): C 179.329 179.329 177.687 1.642 RESID 40 (L): CA 58.049 58.049 56.257 1.792 RESID 40 (L): CB 41.038 41.038 41.684 -0.646 RESID 40 (L): H 9.038 9.038 8.957 0.081 RESID 41 (D): N 115.700 115.700 119.230 -3.530 RESID 41 (D): HA 4.580 4.580 4.024 0.556 RESID 41 (D): C 179.063 179.063 177.337 1.726 RESID 41 (D): CA 56.353 56.353 56.637 -0.284 RESID 41 (D): CB 40.217 40.217 40.021 0.196 RESID 41 (D): H 8.217 8.217 8.036 0.181 RESID 42 (D): N 119.466 119.466 118.394 1.072 RESID 42 (D): HA 4.422 4.422 4.503 -0.081 RESID 42 (D): C 177.484 177.484 177.115 0.369 RESID 42 (D): CB 40.234 40.234 41.351 -1.117 RESID 42 (D): H 7.959 7.959 7.157 0.802 RESID 43 (F): N 117.109 117.109 115.458 1.651 RESID 43 (F): HA 4.873 4.873 4.745 0.128 RESID 43 (F): C 175.641 175.641 174.315 1.326 RESID 43 (F): CA 58.196 58.196 54.711 3.485 RESID 43 (F): CB 39.344 39.344 37.834 1.510 RESID 43 (F): H 8.320 8.320 6.636 1.684 RESID 44 (L): N 122.188 122.188 120.089 2.099 RESID 44 (L): HA 4.428 4.428 4.090 0.338 RESID 44 (L): C 178.294 178.294 176.775 1.519 RESID 44 (L): CA 56.434 56.434 54.614 1.820 RESID 44 (L): CB 42.835 42.835 41.927 0.908 RESID 44 (L): H 7.387 7.387 7.056 0.331 N HA C CA CB H RESID 3 (P): ----- -0.070 1.308 0.841 -0.490 ----- RESID 4 (R): 0.883 0.266 ----- -2.151 0.996 -0.059 RESID 5 (P): ----- -0.315 1.869 0.271 -1.187 ----- RESID 6 (A): 1.863 -0.354 0.701 1.994 -1.026 0.333 RESID 7 (K): 1.201 -0.144 0.785 0.978 3.248 -0.221 RESID 8 (Y): -4.518 1.051 1.177 -0.583 -0.311 0.117 RESID 9 (K): -1.422 0.704 -0.306 -1.214 1.740 0.876 RESID 10 (F): -6.542 0.318 0.121 -0.673 -1.561 0.294 RESID 11 (T): 4.819 0.464 2.224 1.450 -0.839 1.371 RESID 12 (D): 3.335 0.988 1.358 -2.644 -2.411 1.009 RESID 13 (V): -1.910 0.216 0.877 0.036 -0.401 0.799 RESID 14 (N): 1.226 0.097 1.377 ----- -0.139 -0.204 RESID 15 (G): 0.570 ----- 0.769 0.338 ----- 0.873 RESID 16 (E): 2.706 0.095 1.090 -0.366 0.899 -0.002 RESID 17 (T): 7.008 -0.559 1.205 2.116 -0.564 0.489 RESID 18 (K): 6.387 -0.186 0.064 ----- -0.129 0.717 RESID 19 (T): -5.652 0.908 1.263 -2.444 3.124 -0.346 RESID 20 (W): -7.853 1.234 ----- -1.307 2.992 1.039 RESID 21 (T): ----- 0.016 ----- 0.841 0.766 0.735 RESID 22 (G): ----- ----- -0.573 -0.293 ----- 0.800 RESID 23 (Q): -1.801 0.418 1.339 -3.443 1.050 0.177 RESID 24 (G): 5.280 ----- 1.166 -0.401 ----- 0.311 RESID 25 (R): -1.306 -0.186 1.265 -0.229 -0.292 0.106 RESID 26 (T): 3.190 -1.567 ----- 1.321 0.190 -0.042 RESID 27 (P): ----- -0.288 -0.547 -0.728 0.898 ----- RESID 28 (K): 4.395 -0.044 ----- 0.133 ----- 0.058 RESID 29 (P): ----- 0.089 1.927 0.537 0.767 ----- RESID 30 (I): -3.586 -0.618 -1.487 -0.006 -0.187 -1.836 RESID 31 (A): 0.796 -0.293 1.938 -0.216 -0.050 -0.910 RESID 32 (Q): -1.609 -0.091 0.105 -0.405 -0.261 0.771 RESID 33 (A): -0.639 0.213 1.427 0.193 0.789 -0.278 RESID 34 (L): 1.077 -0.504 2.122 0.452 -1.818 -0.290 RESID 35 (A): 0.391 0.110 0.634 -0.489 -0.420 -0.559 RESID 36 (E): 0.752 0.113 -0.089 -0.763 -0.292 -0.209 RESID 37 (G): -0.292 ----- 1.518 0.433 ----- -0.394 RESID 38 (K): -0.849 -0.105 -1.041 0.449 -2.123 0.160 RESID 39 (S): -0.562 0.296 0.840 -1.437 1.401 0.086 RESID 40 (L): 4.190 1.275 1.642 1.792 -0.646 0.081 RESID 41 (D): -3.530 0.556 1.726 -0.284 0.196 0.181 RESID 42 (D): 1.072 -0.081 0.369 ----- -1.117 0.802 RESID 43 (F): 1.651 0.128 1.326 3.485 1.510 1.684 RESID 44 (L): 2.099 0.338 1.519 1.820 0.908 0.331 DATA CS_STAT_INFO N RMS: 3.390 ppm Count: 37 Average Difference: -0.397 +/- 3.413 ppm DATA CS_STAT_INFO HA RMS: 0.676 ppm Count: 47 Average Difference: -0.062 +/- 0.680 ppm DATA CS_STAT_INFO C RMS: 1.253 ppm Count: 37 Average Difference: -0.892 +/- 0.892 ppm DATA CS_STAT_INFO CA RMS: 1.345 ppm Count: 40 Average Difference: 0.029 +/- 1.362 ppm DATA CS_STAT_INFO CB RMS: 1.313 ppm Count: 38 Average Difference: -0.121 +/- 1.325 ppm DATA CS_STAT_INFO HN RMS: 0.676 ppm Count: 39 Average Difference: -0.232 +/- 0.643 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 122.420 122.420 123.072 -0.652 RESID 2 (Q): HA 4.665 4.665 4.197 0.468 RESID 2 (Q): CA 53.740 53.740 55.138 -1.398 RESID 2 (Q): CB 28.509 28.509 28.909 -0.400 RESID 2 (Q): H 8.573 8.573 8.121 0.452 RESID 3 (P): HA 4.464 4.464 4.491 -0.027 RESID 3 (P): C 177.173 177.173 175.379 1.794 RESID 3 (P): CA 62.946 62.946 62.075 0.871 RESID 3 (P): CB 32.109 32.109 32.611 -0.502 RESID 4 (R): N 122.684 122.684 120.998 1.686 RESID 4 (R): HA 4.578 4.578 4.180 0.398 RESID 4 (R): CA 53.646 53.646 55.789 -2.143 RESID 4 (R): CB 29.634 29.634 29.731 -0.097 RESID 4 (R): H 8.438 8.438 8.544 -0.106 RESID 5 (P): HA 4.400 4.400 4.547 -0.147 RESID 5 (P): C 177.137 177.137 175.637 1.500 RESID 5 (P): CA 62.490 62.490 62.066 0.424 RESID 5 (P): CB 31.928 31.928 32.120 -0.192 RESID 6 (A): N 123.540 123.540 127.188 -3.648 RESID 6 (A): HA 3.919 3.919 4.268 -0.349 RESID 6 (A): C 176.845 176.845 176.370 0.475 RESID 6 (A): CA 53.270 53.270 51.186 2.084 RESID 6 (A): CB 19.045 19.045 19.823 -0.778 RESID 6 (A): H 8.360 8.360 7.755 0.605 RESID 7 (K): N 121.074 121.074 120.095 0.979 RESID 7 (K): HA 4.306 4.306 4.258 0.048 RESID 7 (K): C 175.113 175.113 174.520 0.593 RESID 7 (K): CA 56.621 56.621 55.604 1.017 RESID 7 (K): CB 36.158 36.158 31.861 4.297 RESID 7 (K): H 7.691 7.691 7.923 -0.232 RESID 8 (Y): N 117.325 117.325 121.823 -4.498 RESID 8 (Y): HA 5.660 5.660 4.629 1.031 RESID 8 (Y): C 175.278 175.278 174.106 1.172 RESID 8 (Y): CA 56.011 56.011 56.569 -0.557 RESID 8 (Y): CB 42.531 42.531 42.931 -0.400 RESID 8 (Y): H 8.349 8.349 8.241 0.108 RESID 9 (K): N 120.812 120.812 122.394 -1.582 RESID 9 (K): HA 5.647 5.647 4.911 0.736 RESID 9 (K): C 174.978 174.978 175.172 -0.194 RESID 9 (K): CA 54.767 54.767 55.913 -1.146 RESID 9 (K): CB 36.033 36.033 34.454 1.579 RESID 9 (K): H 9.648 9.648 8.873 0.775 RESID 10 (F): N 118.595 118.595 124.988 -6.393 RESID 10 (F): HA 5.220 5.220 4.912 0.308 RESID 10 (F): C 172.698 172.698 172.584 0.114 RESID 10 (F): CA 55.854 55.854 56.095 -0.241 RESID 10 (F): CB 40.607 40.607 41.467 -0.860 RESID 10 (F): H 8.890 8.890 8.499 0.391 RESID 11 (T): N 117.249 117.249 116.246 1.003 RESID 11 (T): HA 4.745 4.745 4.131 0.614 RESID 11 (T): C 175.071 175.071 172.939 2.132 RESID 11 (T): CA 61.667 61.667 60.916 0.751 RESID 11 (T): CB 69.324 69.324 68.434 0.889 RESID 11 (T): H 8.904 8.904 7.812 1.092 RESID 12 (D): N 127.813 127.813 125.864 1.949 RESID 12 (D): HA 4.903 4.903 3.850 1.053 RESID 12 (D): C 179.041 179.041 177.536 1.505 RESID 12 (D): CA 52.773 52.773 53.984 -1.211 RESID 12 (D): CB 38.879 38.879 42.944 -4.066 RESID 12 (D): H 8.993 8.993 8.259 0.734 RESID 13 (V): N 117.388 117.388 121.880 -4.492 RESID 13 (V): HA 3.990 3.990 3.750 0.240 RESID 13 (V): C 176.796 176.796 175.935 0.861 RESID 13 (V): CA 64.349 64.349 64.248 0.101 RESID 13 (V): CB 31.652 31.652 32.233 -0.581 RESID 13 (V): H 8.950 8.950 8.605 0.345 RESID 14 (N): N 117.303 117.303 116.147 1.156 RESID 14 (N): HA 4.781 4.781 4.636 0.145 RESID 14 (N): C 176.606 176.606 175.798 0.808 RESID 14 (N): CB 38.851 38.851 39.720 -0.869 RESID 14 (N): H 8.011 8.011 7.674 0.337 RESID 15 (G): N 108.443 108.443 108.244 0.199 RESID 15 (G): C 174.799 174.799 173.096 1.703 RESID 15 (G): CA 45.246 45.246 44.907 0.339 RESID 15 (G): H 8.288 8.288 7.705 0.583 RESID 16 (E): N 122.005 122.005 119.394 2.611 RESID 16 (E): HA 4.373 4.373 4.216 0.157 RESID 16 (E): C 176.564 176.564 175.643 0.921 RESID 16 (E): CA 55.798 55.798 56.236 -0.438 RESID 16 (E): CB 30.932 30.932 29.843 1.089 RESID 16 (E): H 8.045 8.045 8.059 -0.014 RESID 17 (T): N 120.458 120.458 119.708 0.750 RESID 17 (T): HA 4.583 4.583 5.065 -0.482 RESID 17 (T): C 174.583 174.583 174.099 0.484 RESID 17 (T): CA 63.471 63.471 61.192 2.279 RESID 17 (T): CB 69.004 69.004 69.307 -0.303 RESID 17 (T): H 8.758 8.758 8.406 0.352 RESID 18 (K): N 129.000 129.000 126.397 2.603 RESID 18 (K): HA 4.581 4.581 4.703 -0.122 RESID 18 (K): C 174.995 174.995 175.238 -0.243 RESID 18 (K): CB 36.219 36.219 36.589 -0.370 RESID 18 (K): H 8.848 8.848 8.348 0.500 RESID 19 (T): N 107.308 107.308 113.451 -6.143 RESID 19 (T): HA 5.662 5.662 4.617 1.045 RESID 19 (T): C 175.135 175.135 173.832 1.303 RESID 19 (T): CA 59.541 59.541 62.440 -2.899 RESID 19 (T): CB 72.571 72.571 69.279 3.292 RESID 19 (T): H 8.023 8.023 8.366 -0.343 RESID 20 (W): N 120.113 120.113 127.036 -6.923 RESID 20 (W): HA 5.793 5.793 4.556 1.238 RESID 20 (W): CA 55.233 55.233 56.754 -1.520 RESID 20 (W): CB 33.193 33.193 30.865 2.328 RESID 20 (W): H 9.317 9.317 8.065 1.252 RESID 21 (T): HA 4.280 4.280 4.222 0.058 RESID 21 (T): CA 62.844 62.844 61.183 1.661 RESID 21 (T): CB 70.918 70.918 69.707 1.211 RESID 21 (T): H 8.449 8.449 7.528 0.921 RESID 22 (G): C 172.841 172.841 173.575 -0.734 RESID 22 (G): CA 44.229 44.229 44.653 -0.424 RESID 22 (G): H 7.928 7.928 7.423 0.505 RESID 23 (Q): N 117.973 117.973 121.489 -3.516 RESID 23 (Q): HA 4.533 4.533 4.153 0.380 RESID 23 (Q): C 176.979 176.979 176.839 0.140 RESID 23 (Q): CA 54.099 54.099 54.569 -0.470 RESID 23 (Q): CB 30.565 30.565 26.834 3.731 RESID 23 (Q): H 7.141 7.141 7.435 -0.294 RESID 24 (G): N 111.998 111.998 110.648 1.350 RESID 24 (G): C 174.510 174.510 174.637 -0.127 RESID 24 (G): CA 44.906 44.906 45.809 -0.903 RESID 24 (G): H 8.841 8.841 8.428 0.413 RESID 25 (R): N 121.958 121.958 124.346 -2.388 RESID 25 (R): HA 4.179 4.179 4.244 -0.065 RESID 25 (R): C 177.025 177.025 175.401 1.624 RESID 25 (R): CA 56.285 56.285 57.030 -0.745 RESID 25 (R): CB 29.885 29.885 30.559 -0.674 RESID 25 (R): H 8.444 8.444 8.367 0.077 RESID 26 (T): N 122.468 122.468 118.986 3.482 RESID 26 (T): HA 3.226 3.226 4.746 -1.520 RESID 26 (T): CA 60.422 60.422 59.045 1.377 RESID 26 (T): CB 69.088 69.088 68.737 0.351 RESID 26 (T): H 8.369 8.369 8.443 -0.074 RESID 27 (P): HA 3.867 3.867 4.206 -0.339 RESID 27 (P): C 177.571 177.571 178.300 -0.729 RESID 27 (P): CA 62.174 62.174 62.858 -0.684 RESID 27 (P): CB 32.818 32.818 32.031 0.788 RESID 28 (K): N 126.298 126.298 121.739 4.559 RESID 28 (K): HA 3.925 3.925 3.976 -0.051 RESID 28 (K): CA 60.815 60.815 61.617 -0.803 RESID 28 (K): H 8.903 8.903 8.834 0.069 RESID 29 (P): HA 4.289 4.289 4.243 0.046 RESID 29 (P): C 180.695 180.695 178.849 1.846 RESID 29 (P): CA 65.875 65.875 65.492 0.383 RESID 29 (P): CB 31.770 31.770 31.037 0.733 RESID 30 (I): N 114.387 114.387 118.126 -3.739 RESID 30 (I): HA 3.021 3.021 4.008 -0.987 RESID 30 (I): C 176.633 176.633 178.119 -1.486 RESID 30 (I): CA 63.949 63.949 63.361 0.588 RESID 30 (I): CB 36.650 36.650 36.505 0.145 RESID 30 (I): H 6.051 6.051 7.947 -1.896 RESID 31 (A): N 123.060 123.060 122.540 0.520 RESID 31 (A): HA 3.720 3.720 3.978 -0.258 RESID 31 (A): C 181.571 181.571 179.587 1.984 RESID 31 (A): CA 55.456 55.456 55.822 -0.366 RESID 31 (A): CB 17.825 17.825 17.826 -0.001 RESID 31 (A): H 7.922 7.922 8.830 -0.908 RESID 32 (Q): N 117.568 117.568 119.061 -1.493 RESID 32 (Q): HA 3.934 3.934 4.089 -0.155 RESID 32 (Q): C 178.025 178.025 178.177 -0.152 RESID 32 (Q): CA 58.424 58.424 58.834 -0.409 RESID 32 (Q): CB 28.285 28.285 28.570 -0.285 RESID 32 (Q): H 8.438 8.438 7.922 0.516 RESID 33 (A): N 121.972 121.972 122.700 -0.728 RESID 33 (A): HA 4.282 4.282 4.387 -0.105 RESID 33 (A): C 181.426 181.426 179.622 1.804 RESID 33 (A): CA 55.082 55.082 54.910 0.173 RESID 33 (A): CB 18.720 18.720 18.747 -0.027 RESID 33 (A): H 7.099 7.099 7.447 -0.348 RESID 34 (L): N 119.898 119.898 119.252 0.646 RESID 34 (L): HA 4.297 4.297 4.612 -0.315 RESID 34 (L): C 182.198 182.198 180.341 1.857 RESID 34 (L): CA 57.310 57.310 57.064 0.246 RESID 34 (L): CB 40.490 40.490 42.180 -1.690 RESID 34 (L): H 8.538 8.538 8.828 -0.290 RESID 35 (A): N 122.660 122.660 122.027 0.633 RESID 35 (A): HA 4.222 4.222 4.104 0.118 RESID 35 (A): C 179.762 179.762 179.050 0.712 RESID 35 (A): CA 54.226 54.226 54.598 -0.372 RESID 35 (A): CB 17.744 17.744 18.287 -0.543 RESID 35 (A): H 7.741 7.741 8.517 -0.776 RESID 36 (E): N 116.640 116.640 115.810 0.830 RESID 36 (E): HA 4.403 4.403 4.254 0.149 RESID 36 (E): C 177.531 177.531 177.095 0.436 RESID 36 (E): CA 55.856 55.856 56.872 -1.016 RESID 36 (E): CB 29.741 29.741 30.041 -0.300 RESID 36 (E): H 7.496 7.496 7.652 -0.156 RESID 37 (G): N 106.885 106.885 106.558 0.327 RESID 37 (G): C 176.072 176.072 174.589 1.483 RESID 37 (G): CA 45.369 45.369 44.840 0.529 RESID 37 (G): H 7.802 7.802 8.011 -0.209 RESID 38 (K): N 120.419 120.419 121.228 -0.809 RESID 38 (K): HA 4.479 4.479 4.558 -0.079 RESID 38 (K): C 174.921 174.921 175.562 -0.641 RESID 38 (K): CA 55.927 55.927 55.281 0.646 RESID 38 (K): CB 31.850 31.850 33.704 -1.854 RESID 38 (K): H 7.935 7.935 7.570 0.365 RESID 39 (S): N 114.172 114.172 114.363 -0.191 RESID 39 (S): HA 4.812 4.812 4.462 0.350 RESID 39 (S): C 176.690 176.690 175.903 0.787 RESID 39 (S): CA 56.473 56.473 57.148 -0.675 RESID 39 (S): CB 65.933 65.933 64.250 1.683 RESID 39 (S): H 8.579 8.579 8.451 0.128 RESID 40 (L): N 126.212 126.212 123.389 2.823 RESID 40 (L): HA 4.201 4.201 4.004 0.197 RESID 40 (L): C 179.329 179.329 177.473 1.856 RESID 40 (L): CA 58.049 58.049 55.496 2.553 RESID 40 (L): CB 41.038 41.038 42.211 -1.173 RESID 40 (L): H 9.038 9.038 9.067 -0.029 RESID 41 (D): N 115.700 115.700 119.333 -3.633 RESID 41 (D): HA 4.580 4.580 4.006 0.574 RESID 41 (D): C 179.063 179.063 177.948 1.115 RESID 41 (D): CA 56.353 56.353 57.474 -1.121 RESID 41 (D): CB 40.217 40.217 40.214 0.003 RESID 41 (D): H 8.217 8.217 8.203 0.014 RESID 42 (D): N 119.466 119.466 119.101 0.365 RESID 42 (D): HA 4.422 4.422 4.421 0.001 RESID 42 (D): C 177.484 177.484 176.988 0.496 RESID 42 (D): CB 40.234 40.234 40.947 -0.713 RESID 42 (D): H 7.959 7.959 7.370 0.589 RESID 43 (F): N 117.109 117.109 115.654 1.455 RESID 43 (F): HA 4.873 4.873 4.750 0.123 RESID 43 (F): C 175.641 175.641 174.632 1.009 RESID 43 (F): CA 58.196 58.196 54.855 3.341 RESID 43 (F): CB 39.344 39.344 38.503 0.841 RESID 43 (F): H 8.320 8.320 7.278 1.042 RESID 44 (L): N 122.188 122.188 119.946 2.242 RESID 44 (L): HA 4.428 4.428 4.193 0.235 RESID 44 (L): C 178.294 178.294 176.883 1.411 RESID 44 (L): CA 56.434 56.434 54.734 1.700 RESID 44 (L): CB 42.835 42.835 40.887 1.948 RESID 44 (L): H 7.387 7.387 7.020 0.367 N HA C CA CB H RESID 3 (P): ----- -0.027 1.794 0.871 -0.502 ----- RESID 4 (R): 1.686 0.398 ----- -2.143 -0.097 -0.106 RESID 5 (P): ----- -0.147 1.500 0.424 -0.192 ----- RESID 6 (A): -3.648 -0.349 0.475 2.084 -0.778 0.605 RESID 7 (K): 0.979 0.048 0.593 1.017 4.297 -0.232 RESID 8 (Y): -4.498 1.031 1.172 -0.557 -0.400 0.108 RESID 9 (K): -1.582 0.736 -0.194 -1.146 1.579 0.775 RESID 10 (F): -6.393 0.308 0.114 -0.241 -0.860 0.391 RESID 11 (T): 1.003 0.614 2.132 0.751 0.889 1.092 RESID 12 (D): 1.949 1.053 1.505 -1.211 -4.066 0.734 RESID 13 (V): -4.492 0.240 0.861 0.101 -0.581 0.345 RESID 14 (N): 1.156 0.145 0.808 ----- -0.869 0.337 RESID 15 (G): 0.199 ----- 1.703 0.339 ----- 0.583 RESID 16 (E): 2.611 0.157 0.921 -0.438 1.089 -0.014 RESID 17 (T): 0.750 -0.482 0.484 2.279 -0.303 0.352 RESID 18 (K): 2.603 -0.122 -0.243 ----- -0.370 0.500 RESID 19 (T): -6.143 1.045 1.303 -2.899 3.292 -0.343 RESID 20 (W): -6.923 1.238 ----- -1.520 2.328 1.252 RESID 21 (T): ----- 0.058 ----- 1.661 1.211 0.921 RESID 22 (G): ----- ----- -0.734 -0.424 ----- 0.505 RESID 23 (Q): -3.516 0.380 0.140 -0.470 3.731 -0.294 RESID 24 (G): 1.350 ----- -0.127 -0.903 ----- 0.413 RESID 25 (R): -2.388 -0.065 1.624 -0.745 -0.674 0.077 RESID 26 (T): 3.482 -1.520 ----- 1.377 0.351 -0.074 RESID 27 (P): ----- -0.339 -0.729 -0.684 0.788 ----- RESID 28 (K): 4.559 -0.051 ----- -0.803 ----- 0.069 RESID 29 (P): ----- 0.046 1.846 0.383 0.733 ----- RESID 30 (I): -3.739 -0.987 -1.486 0.588 0.145 -1.896 RESID 31 (A): 0.520 -0.258 1.984 -0.366 -0.001 -0.908 RESID 32 (Q): -1.493 -0.155 -0.152 -0.409 -0.285 0.516 RESID 33 (A): -0.728 -0.105 1.804 0.173 -0.027 -0.348 RESID 34 (L): 0.646 -0.315 1.857 0.246 -1.690 -0.290 RESID 35 (A): 0.633 0.118 0.712 -0.372 -0.543 -0.776 RESID 36 (E): 0.830 0.149 0.436 -1.016 -0.300 -0.156 RESID 37 (G): 0.327 ----- 1.483 0.529 ----- -0.209 RESID 38 (K): -0.809 -0.079 -0.641 0.646 -1.854 0.365 RESID 39 (S): -0.191 0.350 0.787 -0.675 1.683 0.128 RESID 40 (L): 2.823 0.197 1.856 2.553 -1.173 -0.029 RESID 41 (D): -3.633 0.574 1.115 -1.121 0.003 0.014 RESID 42 (D): 0.365 0.001 0.496 ----- -0.713 0.589 RESID 43 (F): 1.455 0.123 1.009 3.341 0.841 1.042 RESID 44 (L): 2.242 0.235 1.411 1.700 1.948 0.367 DATA CS_STAT_INFO N RMS: 2.885 ppm Count: 37 Average Difference: 0.504 +/- 2.879 ppm DATA CS_STAT_INFO HA RMS: 0.675 ppm Count: 47 Average Difference: -0.091 +/- 0.676 ppm DATA CS_STAT_INFO C RMS: 1.200 ppm Count: 37 Average Difference: -0.801 +/- 0.907 ppm DATA CS_STAT_INFO CA RMS: 1.278 ppm Count: 40 Average Difference: -0.038 +/- 1.294 ppm DATA CS_STAT_INFO CB RMS: 1.557 ppm Count: 38 Average Difference: -0.217 +/- 1.563 ppm DATA CS_STAT_INFO HN RMS: 0.608 ppm Count: 39 Average Difference: -0.176 +/- 0.590 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 122.420 122.420 120.574 1.846 RESID 2 (Q): HA 4.665 4.665 4.493 0.172 RESID 2 (Q): CA 53.740 53.740 54.822 -1.082 RESID 2 (Q): CB 28.509 28.509 30.027 -1.518 RESID 2 (Q): H 8.573 8.573 7.899 0.674 RESID 3 (P): HA 4.464 4.464 4.593 -0.129 RESID 3 (P): C 177.173 177.173 175.874 1.299 RESID 3 (P): CA 62.946 62.946 62.212 0.734 RESID 3 (P): CB 32.109 32.109 32.588 -0.479 RESID 4 (R): N 122.684 122.684 120.958 1.726 RESID 4 (R): HA 4.578 4.578 4.218 0.360 RESID 4 (R): CA 53.646 53.646 55.657 -2.011 RESID 4 (R): CB 29.634 29.634 29.560 0.074 RESID 4 (R): H 8.438 8.438 8.529 -0.091 RESID 5 (P): HA 4.400 4.400 4.510 -0.110 RESID 5 (P): C 177.137 177.137 175.958 1.179 RESID 5 (P): CA 62.490 62.490 62.263 0.227 RESID 5 (P): CB 31.928 31.928 32.728 -0.800 RESID 6 (A): N 123.540 123.540 127.397 -3.857 RESID 6 (A): HA 3.919 3.919 4.235 -0.316 RESID 6 (A): C 176.845 176.845 176.118 0.727 RESID 6 (A): CA 53.270 53.270 51.403 1.867 RESID 6 (A): CB 19.045 19.045 19.780 -0.735 RESID 6 (A): H 8.360 8.360 8.187 0.173 RESID 7 (K): N 121.074 121.074 119.486 1.588 RESID 7 (K): HA 4.306 4.306 4.290 0.016 RESID 7 (K): C 175.113 175.113 174.470 0.643 RESID 7 (K): CA 56.621 56.621 55.495 1.127 RESID 7 (K): CB 36.158 36.158 32.141 4.017 RESID 7 (K): H 7.691 7.691 7.886 -0.195 RESID 8 (Y): N 117.325 117.325 121.451 -4.126 RESID 8 (Y): HA 5.660 5.660 4.676 0.984 RESID 8 (Y): C 175.278 175.278 174.225 1.053 RESID 8 (Y): CA 56.011 56.011 56.538 -0.527 RESID 8 (Y): CB 42.531 42.531 42.919 -0.388 RESID 8 (Y): H 8.349 8.349 8.275 0.074 RESID 9 (K): N 120.812 120.812 122.470 -1.658 RESID 9 (K): HA 5.647 5.647 4.962 0.685 RESID 9 (K): C 174.978 174.978 175.101 -0.123 RESID 9 (K): CA 54.767 54.767 55.858 -1.091 RESID 9 (K): CB 36.033 36.033 34.645 1.388 RESID 9 (K): H 9.648 9.648 8.954 0.694 RESID 10 (F): N 118.595 118.595 124.486 -5.891 RESID 10 (F): HA 5.220 5.220 4.893 0.327 RESID 10 (F): C 172.698 172.698 172.425 0.273 RESID 10 (F): CA 55.854 55.854 56.380 -0.526 RESID 10 (F): CB 40.607 40.607 41.784 -1.177 RESID 10 (F): H 8.890 8.890 8.459 0.431 RESID 11 (T): N 117.249 117.249 116.036 1.213 RESID 11 (T): HA 4.745 4.745 4.090 0.655 RESID 11 (T): C 175.071 175.071 172.510 2.561 RESID 11 (T): CA 61.667 61.667 60.708 0.959 RESID 11 (T): CB 69.324 69.324 69.263 0.061 RESID 11 (T): H 8.904 8.904 7.604 1.300 RESID 12 (D): N 127.813 127.813 126.075 1.738 RESID 12 (D): HA 4.903 4.903 3.980 0.923 RESID 12 (D): C 179.041 179.041 177.628 1.413 RESID 12 (D): CA 52.773 52.773 55.630 -2.857 RESID 12 (D): CB 38.879 38.879 41.773 -2.894 RESID 12 (D): H 8.993 8.993 8.288 0.705 RESID 13 (V): N 117.388 117.388 118.767 -1.379 RESID 13 (V): HA 3.990 3.990 3.789 0.201 RESID 13 (V): C 176.796 176.796 176.200 0.596 RESID 13 (V): CA 64.349 64.349 64.476 -0.127 RESID 13 (V): CB 31.652 31.652 32.184 -0.532 RESID 13 (V): H 8.950 8.950 8.584 0.366 RESID 14 (N): N 117.303 117.303 116.257 1.046 RESID 14 (N): HA 4.781 4.781 4.642 0.139 RESID 14 (N): C 176.606 176.606 175.483 1.123 RESID 14 (N): CB 38.851 38.851 38.885 -0.034 RESID 14 (N): H 8.011 8.011 8.109 -0.098 RESID 15 (G): N 108.443 108.443 107.742 0.701 RESID 15 (G): C 174.799 174.799 173.200 1.599 RESID 15 (G): CA 45.246 45.246 44.864 0.382 RESID 15 (G): H 8.288 8.288 7.391 0.897 RESID 16 (E): N 122.005 122.005 122.433 -0.428 RESID 16 (E): HA 4.373 4.373 4.193 0.180 RESID 16 (E): C 176.564 176.564 175.777 0.787 RESID 16 (E): CA 55.798 55.798 56.394 -0.596 RESID 16 (E): CB 30.932 30.932 29.482 1.450 RESID 16 (E): H 8.045 8.045 8.317 -0.272 RESID 17 (T): N 120.458 120.458 122.942 -2.484 RESID 17 (T): HA 4.583 4.583 4.797 -0.214 RESID 17 (T): C 174.583 174.583 174.036 0.547 RESID 17 (T): CA 63.471 63.471 63.431 0.040 RESID 17 (T): CB 69.004 69.004 69.045 -0.041 RESID 17 (T): H 8.758 8.758 8.349 0.409 RESID 18 (K): N 129.000 129.000 125.127 3.873 RESID 18 (K): HA 4.581 4.581 4.730 -0.149 RESID 18 (K): C 174.995 174.995 175.159 -0.164 RESID 18 (K): CB 36.219 36.219 35.883 0.336 RESID 18 (K): H 8.848 8.848 8.228 0.620 RESID 19 (T): N 107.308 107.308 113.475 -6.167 RESID 19 (T): HA 5.662 5.662 4.894 0.768 RESID 19 (T): C 175.135 175.135 174.131 1.004 RESID 19 (T): CA 59.541 59.541 62.463 -2.922 RESID 19 (T): CB 72.571 72.571 69.070 3.501 RESID 19 (T): H 8.023 8.023 8.341 -0.318 RESID 20 (W): N 120.113 120.113 127.525 -7.412 RESID 20 (W): HA 5.793 5.793 4.550 1.243 RESID 20 (W): CA 55.233 55.233 57.110 -1.877 RESID 20 (W): CB 33.193 33.193 31.162 2.031 RESID 20 (W): H 9.317 9.317 8.304 1.013 RESID 21 (T): HA 4.280 4.280 4.399 -0.119 RESID 21 (T): CA 62.844 62.844 61.910 0.934 RESID 21 (T): CB 70.918 70.918 70.493 0.425 RESID 21 (T): H 8.449 8.449 7.733 0.716 RESID 22 (G): C 172.841 172.841 171.726 1.115 RESID 22 (G): CA 44.229 44.229 44.488 -0.259 RESID 22 (G): H 7.928 7.928 7.381 0.547 RESID 23 (Q): N 117.973 117.973 122.072 -4.099 RESID 23 (Q): HA 4.533 4.533 4.470 0.063 RESID 23 (Q): C 176.979 176.979 175.717 1.262 RESID 23 (Q): CA 54.099 54.099 54.918 -0.819 RESID 23 (Q): CB 30.565 30.565 30.677 -0.112 RESID 23 (Q): H 7.141 7.141 7.065 0.076 RESID 24 (G): N 111.998 111.998 108.806 3.192 RESID 24 (G): C 174.510 174.510 174.131 0.379 RESID 24 (G): CA 44.906 44.906 45.331 -0.425 RESID 24 (G): H 8.841 8.841 8.779 0.062 RESID 25 (R): N 121.958 121.958 123.160 -1.202 RESID 25 (R): HA 4.179 4.179 4.316 -0.137 RESID 25 (R): C 177.025 177.025 175.387 1.638 RESID 25 (R): CA 56.285 56.285 56.606 -0.321 RESID 25 (R): CB 29.885 29.885 30.347 -0.462 RESID 25 (R): H 8.444 8.444 8.180 0.264 RESID 26 (T): N 122.468 122.468 119.980 2.488 RESID 26 (T): HA 3.226 3.226 4.822 -1.596 RESID 26 (T): CA 60.422 60.422 59.319 1.103 RESID 26 (T): CB 69.088 69.088 69.045 0.043 RESID 26 (T): H 8.369 8.369 8.388 -0.019 RESID 27 (P): HA 3.867 3.867 4.187 -0.320 RESID 27 (P): C 177.571 177.571 178.172 -0.601 RESID 27 (P): CA 62.174 62.174 62.953 -0.779 RESID 27 (P): CB 32.818 32.818 32.001 0.817 RESID 28 (K): N 126.298 126.298 122.735 3.563 RESID 28 (K): HA 3.925 3.925 4.006 -0.081 RESID 28 (K): CA 60.815 60.815 61.666 -0.851 RESID 28 (K): H 8.903 8.903 8.887 0.016 RESID 29 (P): HA 4.289 4.289 4.230 0.059 RESID 29 (P): C 180.695 180.695 178.880 1.815 RESID 29 (P): CA 65.875 65.875 65.526 0.349 RESID 29 (P): CB 31.770 31.770 31.088 0.682 RESID 30 (I): N 114.387 114.387 117.098 -2.711 RESID 30 (I): HA 3.021 3.021 3.980 -0.959 RESID 30 (I): C 176.633 176.633 177.997 -1.364 RESID 30 (I): CA 63.949 63.949 63.521 0.428 RESID 30 (I): CB 36.650 36.650 36.730 -0.080 RESID 30 (I): H 6.051 6.051 7.897 -1.846 RESID 31 (A): N 123.060 123.060 123.006 0.054 RESID 31 (A): HA 3.720 3.720 3.982 -0.262 RESID 31 (A): C 181.571 181.571 179.719 1.852 RESID 31 (A): CA 55.456 55.456 55.740 -0.284 RESID 31 (A): CB 17.825 17.825 17.873 -0.048 RESID 31 (A): H 7.922 7.922 8.837 -0.915 RESID 32 (Q): N 117.568 117.568 119.109 -1.541 RESID 32 (Q): HA 3.934 3.934 4.077 -0.143 RESID 32 (Q): C 178.025 178.025 178.218 -0.193 RESID 32 (Q): CA 58.424 58.424 58.913 -0.489 RESID 32 (Q): CB 28.285 28.285 28.656 -0.371 RESID 32 (Q): H 8.438 8.438 7.825 0.613 RESID 33 (A): N 121.972 121.972 122.826 -0.854 RESID 33 (A): HA 4.282 4.282 4.167 0.115 RESID 33 (A): C 181.426 181.426 179.807 1.619 RESID 33 (A): CA 55.082 55.082 55.003 0.079 RESID 33 (A): CB 18.720 18.720 18.549 0.171 RESID 33 (A): H 7.099 7.099 7.523 -0.424 RESID 34 (L): N 119.898 119.898 119.284 0.614 RESID 34 (L): HA 4.297 4.297 4.656 -0.359 RESID 34 (L): C 182.198 182.198 180.182 2.016 RESID 34 (L): CA 57.310 57.310 56.971 0.340 RESID 34 (L): CB 40.490 40.490 42.279 -1.789 RESID 34 (L): H 8.538 8.538 8.832 -0.294 RESID 35 (A): N 122.660 122.660 121.649 1.011 RESID 35 (A): HA 4.222 4.222 4.107 0.115 RESID 35 (A): C 179.762 179.762 179.030 0.732 RESID 35 (A): CA 54.226 54.226 54.586 -0.360 RESID 35 (A): CB 17.744 17.744 18.190 -0.446 RESID 35 (A): H 7.741 7.741 8.449 -0.708 RESID 36 (E): N 116.640 116.640 115.849 0.791 RESID 36 (E): HA 4.403 4.403 4.265 0.138 RESID 36 (E): C 177.531 177.531 177.439 0.092 RESID 36 (E): CA 55.856 55.856 56.918 -1.062 RESID 36 (E): CB 29.741 29.741 30.100 -0.359 RESID 36 (E): H 7.496 7.496 7.669 -0.173 RESID 37 (G): N 106.885 106.885 107.451 -0.566 RESID 37 (G): C 176.072 176.072 174.344 1.728 RESID 37 (G): CA 45.369 45.369 44.903 0.466 RESID 37 (G): H 7.802 7.802 8.059 -0.257 RESID 38 (K): N 120.419 120.419 121.015 -0.596 RESID 38 (K): HA 4.479 4.479 4.531 -0.052 RESID 38 (K): C 174.921 174.921 175.835 -0.914 RESID 38 (K): CA 55.927 55.927 55.209 0.717 RESID 38 (K): CB 31.850 31.850 33.447 -1.597 RESID 38 (K): H 7.935 7.935 7.537 0.398 RESID 39 (S): N 114.172 114.172 115.468 -1.296 RESID 39 (S): HA 4.812 4.812 4.475 0.337 RESID 39 (S): C 176.690 176.690 175.901 0.789 RESID 39 (S): CA 56.473 56.473 57.358 -0.885 RESID 39 (S): CB 65.933 65.933 64.248 1.685 RESID 39 (S): H 8.579 8.579 8.519 0.060 RESID 40 (L): N 126.212 126.212 122.427 3.785 RESID 40 (L): HA 4.201 4.201 4.098 0.103 RESID 40 (L): C 179.329 179.329 178.204 1.125 RESID 40 (L): CA 58.049 58.049 56.042 2.007 RESID 40 (L): CB 41.038 41.038 41.109 -0.071 RESID 40 (L): H 9.038 9.038 9.005 0.033 RESID 41 (D): N 115.700 115.700 119.280 -3.580 RESID 41 (D): HA 4.580 4.580 4.027 0.553 RESID 41 (D): C 179.063 179.063 178.267 0.796 RESID 41 (D): CA 56.353 56.353 57.001 -0.648 RESID 41 (D): CB 40.217 40.217 39.959 0.258 RESID 41 (D): H 8.217 8.217 8.263 -0.046 RESID 42 (D): N 119.466 119.466 119.990 -0.524 RESID 42 (D): HA 4.422 4.422 4.393 0.029 RESID 42 (D): C 177.484 177.484 177.145 0.339 RESID 42 (D): CB 40.234 40.234 40.732 -0.498 RESID 42 (D): H 7.959 7.959 7.514 0.445 RESID 43 (F): N 117.109 117.109 116.160 0.949 RESID 43 (F): HA 4.873 4.873 4.719 0.154 RESID 43 (F): C 175.641 175.641 174.740 0.901 RESID 43 (F): CA 58.196 58.196 55.260 2.936 RESID 43 (F): CB 39.344 39.344 38.331 1.012 RESID 43 (F): H 8.320 8.320 7.531 0.789 RESID 44 (L): N 122.188 122.188 118.894 3.294 RESID 44 (L): HA 4.428 4.428 4.263 0.165 RESID 44 (L): C 178.294 178.294 177.277 1.017 RESID 44 (L): CA 56.434 56.434 55.223 1.211 RESID 44 (L): CB 42.835 42.835 41.697 1.138 RESID 44 (L): H 7.387 7.387 7.082 0.305 N HA C CA CB H RESID 3 (P): ----- -0.129 1.299 0.734 -0.479 ----- RESID 4 (R): 1.726 0.360 ----- -2.011 0.074 -0.091 RESID 5 (P): ----- -0.110 1.179 0.227 -0.800 ----- RESID 6 (A): -3.857 -0.316 0.727 1.867 -0.735 0.173 RESID 7 (K): 1.588 0.016 0.643 1.127 4.017 -0.195 RESID 8 (Y): -4.126 0.984 1.053 -0.527 -0.388 0.074 RESID 9 (K): -1.658 0.685 -0.123 -1.091 1.388 0.694 RESID 10 (F): -5.891 0.327 0.273 -0.526 -1.177 0.431 RESID 11 (T): 1.213 0.655 2.561 0.959 0.061 1.300 RESID 12 (D): 1.738 0.923 1.413 -2.857 -2.894 0.705 RESID 13 (V): -1.379 0.201 0.596 -0.127 -0.532 0.366 RESID 14 (N): 1.046 0.139 1.123 ----- -0.034 -0.098 RESID 15 (G): 0.701 ----- 1.599 0.382 ----- 0.897 RESID 16 (E): -0.428 0.180 0.787 -0.596 1.450 -0.272 RESID 17 (T): -2.484 -0.214 0.547 0.040 -0.041 0.409 RESID 18 (K): 3.873 -0.149 -0.164 ----- 0.336 0.620 RESID 19 (T): -6.167 0.768 1.004 -2.922 3.501 -0.318 RESID 20 (W): -7.412 1.243 ----- -1.877 2.031 1.013 RESID 21 (T): ----- -0.119 ----- 0.934 0.425 0.716 RESID 22 (G): ----- ----- 1.115 -0.259 ----- 0.547 RESID 23 (Q): -4.099 0.063 1.262 -0.819 -0.112 0.076 RESID 24 (G): 3.192 ----- 0.379 -0.425 ----- 0.062 RESID 25 (R): -1.202 -0.137 1.638 -0.321 -0.462 0.264 RESID 26 (T): 2.488 -1.596 ----- 1.103 0.043 -0.019 RESID 27 (P): ----- -0.320 -0.601 -0.779 0.817 ----- RESID 28 (K): 3.563 -0.081 ----- -0.851 ----- 0.016 RESID 29 (P): ----- 0.059 1.815 0.349 0.682 ----- RESID 30 (I): -2.711 -0.959 -1.364 0.428 -0.080 -1.846 RESID 31 (A): 0.054 -0.262 1.852 -0.284 -0.048 -0.915 RESID 32 (Q): -1.541 -0.143 -0.193 -0.489 -0.371 0.613 RESID 33 (A): -0.854 0.115 1.619 0.079 0.171 -0.424 RESID 34 (L): 0.614 -0.359 2.016 0.340 -1.789 -0.294 RESID 35 (A): 1.011 0.115 0.732 -0.360 -0.446 -0.708 RESID 36 (E): 0.791 0.138 0.092 -1.062 -0.359 -0.173 RESID 37 (G): -0.566 ----- 1.728 0.466 ----- -0.257 RESID 38 (K): -0.596 -0.052 -0.914 0.717 -1.597 0.398 RESID 39 (S): -1.296 0.337 0.789 -0.885 1.685 0.060 RESID 40 (L): 3.785 0.103 1.125 2.007 -0.071 0.033 RESID 41 (D): -3.580 0.553 0.796 -0.648 0.258 -0.046 RESID 42 (D): -0.524 0.029 0.339 ----- -0.498 0.445 RESID 43 (F): 0.949 0.154 0.901 2.936 1.012 0.789 RESID 44 (L): 3.294 0.165 1.017 1.211 1.138 0.305 DATA CS_STAT_INFO N RMS: 2.856 ppm Count: 37 Average Difference: 0.457 +/- 2.859 ppm DATA CS_STAT_INFO HA RMS: 0.648 ppm Count: 47 Average Difference: -0.044 +/- 0.653 ppm DATA CS_STAT_INFO C RMS: 1.163 ppm Count: 37 Average Difference: -0.829 +/- 0.828 ppm DATA CS_STAT_INFO CA RMS: 1.188 ppm Count: 40 Average Difference: 0.122 +/- 1.197 ppm DATA CS_STAT_INFO CB RMS: 1.296 ppm Count: 38 Average Difference: -0.123 +/- 1.308 ppm DATA CS_STAT_INFO HN RMS: 0.589 ppm Count: 39 Average Difference: -0.154 +/- 0.576 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 122.420 122.420 123.026 -0.606 RESID 2 (Q): HA 4.665 4.665 4.796 -0.131 RESID 2 (Q): CA 53.740 53.740 54.085 -0.345 RESID 2 (Q): CB 28.509 28.509 29.273 -0.764 RESID 2 (Q): H 8.573 8.573 8.077 0.496 RESID 3 (P): HA 4.464 4.464 4.441 0.023 RESID 3 (P): C 177.173 177.173 176.220 0.953 RESID 3 (P): CA 62.946 62.946 62.215 0.731 RESID 3 (P): CB 32.109 32.109 32.526 -0.417 RESID 4 (R): N 122.684 122.684 120.773 1.911 RESID 4 (R): HA 4.578 4.578 4.249 0.329 RESID 4 (R): CA 53.646 53.646 55.462 -1.816 RESID 4 (R): CB 29.634 29.634 29.191 0.443 RESID 4 (R): H 8.438 8.438 8.502 -0.064 RESID 5 (P): HA 4.400 4.400 4.546 -0.146 RESID 5 (P): C 177.137 177.137 175.525 1.612 RESID 5 (P): CA 62.490 62.490 62.583 -0.093 RESID 5 (P): CB 31.928 31.928 32.783 -0.855 RESID 6 (A): N 123.540 123.540 126.552 -3.012 RESID 6 (A): HA 3.919 3.919 4.412 -0.493 RESID 6 (A): C 176.845 176.845 175.798 1.047 RESID 6 (A): CA 53.270 53.270 51.100 2.170 RESID 6 (A): CB 19.045 19.045 19.910 -0.865 RESID 6 (A): H 8.360 8.360 8.182 0.178 RESID 7 (K): N 121.074 121.074 120.036 1.038 RESID 7 (K): HA 4.306 4.306 4.499 -0.193 RESID 7 (K): C 175.113 175.113 174.348 0.765 RESID 7 (K): CA 56.621 56.621 55.771 0.850 RESID 7 (K): CB 36.158 36.158 32.868 3.290 RESID 7 (K): H 7.691 7.691 7.855 -0.164 RESID 8 (Y): N 117.325 117.325 121.228 -3.903 RESID 8 (Y): HA 5.660 5.660 4.632 1.028 RESID 8 (Y): C 175.278 175.278 174.268 1.010 RESID 8 (Y): CA 56.011 56.011 56.578 -0.567 RESID 8 (Y): CB 42.531 42.531 42.501 0.030 RESID 8 (Y): H 8.349 8.349 8.314 0.035 RESID 9 (K): N 120.812 120.812 121.760 -0.948 RESID 9 (K): HA 5.647 5.647 5.041 0.606 RESID 9 (K): C 174.978 174.978 175.413 -0.435 RESID 9 (K): CA 54.767 54.767 55.151 -0.384 RESID 9 (K): CB 36.033 36.033 34.215 1.818 RESID 9 (K): H 9.648 9.648 8.876 0.772 RESID 10 (F): N 118.595 118.595 123.986 -5.391 RESID 10 (F): HA 5.220 5.220 4.819 0.401 RESID 10 (F): C 172.698 172.698 172.610 0.088 RESID 10 (F): CA 55.854 55.854 56.381 -0.527 RESID 10 (F): CB 40.607 40.607 41.704 -1.097 RESID 10 (F): H 8.890 8.890 8.911 -0.021 RESID 11 (T): N 117.249 117.249 111.836 5.413 RESID 11 (T): HA 4.745 4.745 4.228 0.517 RESID 11 (T): C 175.071 175.071 172.902 2.169 RESID 11 (T): CA 61.667 61.667 59.998 1.669 RESID 11 (T): CB 69.324 69.324 70.193 -0.869 RESID 11 (T): H 8.904 8.904 7.435 1.469 RESID 12 (D): N 127.813 127.813 125.796 2.017 RESID 12 (D): HA 4.903 4.903 3.997 0.906 RESID 12 (D): C 179.041 179.041 177.243 1.798 RESID 12 (D): CA 52.773 52.773 55.360 -2.587 RESID 12 (D): CB 38.879 38.879 41.000 -2.121 RESID 12 (D): H 8.993 8.993 7.962 1.031 RESID 13 (V): N 117.388 117.388 118.964 -1.576 RESID 13 (V): HA 3.990 3.990 3.745 0.245 RESID 13 (V): C 176.796 176.796 175.923 0.873 RESID 13 (V): CA 64.349 64.349 64.342 0.007 RESID 13 (V): CB 31.652 31.652 31.242 0.410 RESID 13 (V): H 8.950 8.950 8.603 0.347 RESID 14 (N): N 117.303 117.303 116.776 0.527 RESID 14 (N): HA 4.781 4.781 4.640 0.141 RESID 14 (N): C 176.606 176.606 175.545 1.061 RESID 14 (N): CB 38.851 38.851 39.550 -0.699 RESID 14 (N): H 8.011 8.011 8.110 -0.099 RESID 15 (G): N 108.443 108.443 107.854 0.589 RESID 15 (G): C 174.799 174.799 173.872 0.927 RESID 15 (G): CA 45.246 45.246 44.930 0.316 RESID 15 (G): H 8.288 8.288 7.410 0.878 RESID 16 (E): N 122.005 122.005 119.898 2.107 RESID 16 (E): HA 4.373 4.373 4.346 0.027 RESID 16 (E): C 176.564 176.564 175.649 0.915 RESID 16 (E): CA 55.798 55.798 56.509 -0.711 RESID 16 (E): CB 30.932 30.932 30.072 0.860 RESID 16 (E): H 8.045 8.045 8.267 -0.222 RESID 17 (T): N 120.458 120.458 111.837 8.621 RESID 17 (T): HA 4.583 4.583 5.245 -0.662 RESID 17 (T): C 174.583 174.583 173.713 0.870 RESID 17 (T): CA 63.471 63.471 61.410 2.061 RESID 17 (T): CB 69.004 69.004 69.228 -0.224 RESID 17 (T): H 8.758 8.758 8.223 0.535 RESID 18 (K): N 129.000 129.000 123.424 5.576 RESID 18 (K): HA 4.581 4.581 4.794 -0.213 RESID 18 (K): C 174.995 174.995 174.540 0.455 RESID 18 (K): CB 36.219 36.219 36.286 -0.067 RESID 18 (K): H 8.848 8.848 8.124 0.724 RESID 19 (T): N 107.308 107.308 112.945 -5.637 RESID 19 (T): HA 5.662 5.662 4.720 0.942 RESID 19 (T): C 175.135 175.135 174.004 1.131 RESID 19 (T): CA 59.541 59.541 61.444 -1.903 RESID 19 (T): CB 72.571 72.571 69.610 2.961 RESID 19 (T): H 8.023 8.023 8.406 -0.383 RESID 20 (W): N 120.113 120.113 126.989 -6.876 RESID 20 (W): HA 5.793 5.793 4.599 1.194 RESID 20 (W): CA 55.233 55.233 56.555 -1.322 RESID 20 (W): CB 33.193 33.193 30.196 2.997 RESID 20 (W): H 9.317 9.317 8.286 1.031 RESID 21 (T): HA 4.280 4.280 4.274 0.006 RESID 21 (T): CA 62.844 62.844 61.184 1.660 RESID 21 (T): CB 70.918 70.918 70.112 0.806 RESID 21 (T): H 8.449 8.449 7.720 0.729 RESID 22 (G): C 172.841 172.841 173.425 -0.584 RESID 22 (G): CA 44.229 44.229 44.510 -0.281 RESID 22 (G): H 7.928 7.928 7.540 0.388 RESID 23 (Q): N 117.973 117.973 120.076 -2.103 RESID 23 (Q): HA 4.533 4.533 4.106 0.427 RESID 23 (Q): C 176.979 176.979 176.090 0.889 RESID 23 (Q): CA 54.099 54.099 57.869 -3.770 RESID 23 (Q): CB 30.565 30.565 29.639 0.926 RESID 23 (Q): H 7.141 7.141 7.357 -0.216 RESID 24 (G): N 111.998 111.998 105.195 6.803 RESID 24 (G): C 174.510 174.510 173.594 0.916 RESID 24 (G): CA 44.906 44.906 45.237 -0.332 RESID 24 (G): H 8.841 8.841 8.711 0.130 RESID 25 (R): N 121.958 121.958 122.690 -0.732 RESID 25 (R): HA 4.179 4.179 4.547 -0.368 RESID 25 (R): C 177.025 177.025 175.294 1.731 RESID 25 (R): CA 56.285 56.285 55.836 0.449 RESID 25 (R): CB 29.885 29.885 30.957 -1.072 RESID 25 (R): H 8.444 8.444 8.234 0.210 RESID 26 (T): N 122.468 122.468 118.094 4.374 RESID 26 (T): HA 3.226 3.226 4.720 -1.494 RESID 26 (T): CA 60.422 60.422 58.440 1.982 RESID 26 (T): CB 69.088 69.088 68.410 0.678 RESID 26 (T): H 8.369 8.369 8.453 -0.084 RESID 27 (P): HA 3.867 3.867 4.172 -0.305 RESID 27 (P): C 177.571 177.571 178.123 -0.552 RESID 27 (P): CA 62.174 62.174 62.863 -0.689 RESID 27 (P): CB 32.818 32.818 31.865 0.953 RESID 28 (K): N 126.298 126.298 122.029 4.269 RESID 28 (K): HA 3.925 3.925 3.973 -0.048 RESID 28 (K): CA 60.815 60.815 60.743 0.072 RESID 28 (K): H 8.903 8.903 8.820 0.083 RESID 29 (P): HA 4.289 4.289 4.242 0.047 RESID 29 (P): C 180.695 180.695 178.780 1.915 RESID 29 (P): CA 65.875 65.875 65.341 0.534 RESID 29 (P): CB 31.770 31.770 30.989 0.781 RESID 30 (I): N 114.387 114.387 117.437 -3.050 RESID 30 (I): HA 3.021 3.021 3.660 -0.639 RESID 30 (I): C 176.633 176.633 178.143 -1.510 RESID 30 (I): CA 63.949 63.949 63.577 0.372 RESID 30 (I): CB 36.650 36.650 36.138 0.512 RESID 30 (I): H 6.051 6.051 7.916 -1.865 RESID 31 (A): N 123.060 123.060 122.382 0.678 RESID 31 (A): HA 3.720 3.720 3.988 -0.268 RESID 31 (A): C 181.571 181.571 179.562 2.009 RESID 31 (A): CA 55.456 55.456 55.738 -0.282 RESID 31 (A): CB 17.825 17.825 17.795 0.030 RESID 31 (A): H 7.922 7.922 8.686 -0.764 RESID 32 (Q): N 117.568 117.568 119.310 -1.742 RESID 32 (Q): HA 3.934 3.934 4.045 -0.111 RESID 32 (Q): C 178.025 178.025 177.983 0.042 RESID 32 (Q): CA 58.424 58.424 58.875 -0.451 RESID 32 (Q): CB 28.285 28.285 28.531 -0.246 RESID 32 (Q): H 8.438 8.438 7.829 0.609 RESID 33 (A): N 121.972 121.972 122.722 -0.750 RESID 33 (A): HA 4.282 4.282 4.191 0.091 RESID 33 (A): C 181.426 181.426 180.062 1.364 RESID 33 (A): CA 55.082 55.082 55.165 -0.083 RESID 33 (A): CB 18.720 18.720 18.613 0.107 RESID 33 (A): H 7.099 7.099 7.561 -0.462 RESID 34 (L): N 119.898 119.898 118.889 1.009 RESID 34 (L): HA 4.297 4.297 4.791 -0.494 RESID 34 (L): C 182.198 182.198 180.375 1.823 RESID 34 (L): CA 57.310 57.310 57.656 -0.346 RESID 34 (L): CB 40.490 40.490 41.523 -1.033 RESID 34 (L): H 8.538 8.538 8.790 -0.252 RESID 35 (A): N 122.660 122.660 122.517 0.143 RESID 35 (A): HA 4.222 4.222 4.130 0.092 RESID 35 (A): C 179.762 179.762 179.131 0.631 RESID 35 (A): CA 54.226 54.226 54.690 -0.464 RESID 35 (A): CB 17.744 17.744 18.298 -0.554 RESID 35 (A): H 7.741 7.741 8.350 -0.609 RESID 36 (E): N 116.640 116.640 116.537 0.103 RESID 36 (E): HA 4.403 4.403 4.254 0.149 RESID 36 (E): C 177.531 177.531 177.462 0.069 RESID 36 (E): CA 55.856 55.856 56.841 -0.985 RESID 36 (E): CB 29.741 29.741 30.037 -0.296 RESID 36 (E): H 7.496 7.496 7.744 -0.248 RESID 37 (G): N 106.885 106.885 106.426 0.459 RESID 37 (G): C 176.072 176.072 174.507 1.565 RESID 37 (G): CA 45.369 45.369 44.860 0.509 RESID 37 (G): H 7.802 7.802 8.077 -0.275 RESID 38 (K): N 120.419 120.419 121.261 -0.842 RESID 38 (K): HA 4.479 4.479 4.547 -0.068 RESID 38 (K): C 174.921 174.921 175.789 -0.868 RESID 38 (K): CA 55.927 55.927 55.392 0.535 RESID 38 (K): CB 31.850 31.850 33.870 -2.019 RESID 38 (K): H 7.935 7.935 7.540 0.395 RESID 39 (S): N 114.172 114.172 114.255 -0.083 RESID 39 (S): HA 4.812 4.812 4.790 0.022 RESID 39 (S): C 176.690 176.690 175.597 1.093 RESID 39 (S): CA 56.473 56.473 57.065 -0.592 RESID 39 (S): CB 65.933 65.933 65.133 0.800 RESID 39 (S): H 8.579 8.579 8.284 0.295 RESID 40 (L): N 126.212 126.212 122.168 4.044 RESID 40 (L): HA 4.201 4.201 4.566 -0.365 RESID 40 (L): C 179.329 179.329 177.675 1.654 RESID 40 (L): CA 58.049 58.049 56.252 1.797 RESID 40 (L): CB 41.038 41.038 42.064 -1.026 RESID 40 (L): H 9.038 9.038 8.961 0.077 RESID 41 (D): N 115.700 115.700 117.641 -1.941 RESID 41 (D): HA 4.580 4.580 3.820 0.760 RESID 41 (D): C 179.063 179.063 177.529 1.534 RESID 41 (D): CA 56.353 56.353 56.358 -0.005 RESID 41 (D): CB 40.217 40.217 40.116 0.101 RESID 41 (D): H 8.217 8.217 8.119 0.098 RESID 42 (D): N 119.466 119.466 119.505 -0.039 RESID 42 (D): HA 4.422 4.422 4.283 0.139 RESID 42 (D): C 177.484 177.484 176.561 0.923 RESID 42 (D): CB 40.234 40.234 41.021 -0.787 RESID 42 (D): H 7.959 7.959 7.448 0.511 RESID 43 (F): N 117.109 117.109 115.374 1.735 RESID 43 (F): HA 4.873 4.873 4.789 0.084 RESID 43 (F): C 175.641 175.641 174.428 1.213 RESID 43 (F): CA 58.196 58.196 54.911 3.285 RESID 43 (F): CB 39.344 39.344 38.397 0.948 RESID 43 (F): H 8.320 8.320 6.840 1.480 RESID 44 (L): N 122.188 122.188 119.668 2.520 RESID 44 (L): HA 4.428 4.428 4.312 0.116 RESID 44 (L): C 178.294 178.294 176.962 1.332 RESID 44 (L): CA 56.434 56.434 54.970 1.464 RESID 44 (L): CB 42.835 42.835 41.021 1.814 RESID 44 (L): H 7.387 7.387 7.127 0.260 N HA C CA CB H RESID 3 (P): ----- 0.023 0.953 0.731 -0.417 ----- RESID 4 (R): 1.911 0.329 ----- -1.816 0.443 -0.064 RESID 5 (P): ----- -0.146 1.612 -0.093 -0.855 ----- RESID 6 (A): -3.012 -0.493 1.047 2.170 -0.865 0.178 RESID 7 (K): 1.038 -0.193 0.765 0.850 3.290 -0.164 RESID 8 (Y): -3.903 1.028 1.010 -0.567 0.030 0.035 RESID 9 (K): -0.948 0.606 -0.435 -0.384 1.818 0.772 RESID 10 (F): -5.391 0.401 0.088 -0.527 -1.097 -0.021 RESID 11 (T): 5.413 0.517 2.169 1.669 -0.869 1.469 RESID 12 (D): 2.017 0.906 1.798 -2.587 -2.121 1.031 RESID 13 (V): -1.576 0.245 0.873 0.007 0.410 0.347 RESID 14 (N): 0.527 0.141 1.061 ----- -0.699 -0.099 RESID 15 (G): 0.589 ----- 0.927 0.316 ----- 0.878 RESID 16 (E): 2.107 0.027 0.915 -0.711 0.860 -0.222 RESID 17 (T): 8.621 -0.662 0.870 2.061 -0.224 0.535 RESID 18 (K): 5.576 -0.213 0.455 ----- -0.067 0.724 RESID 19 (T): -5.637 0.942 1.131 -1.903 2.961 -0.383 RESID 20 (W): -6.876 1.194 ----- -1.322 2.997 1.031 RESID 21 (T): ----- 0.006 ----- 1.660 0.806 0.729 RESID 22 (G): ----- ----- -0.584 -0.281 ----- 0.388 RESID 23 (Q): -2.103 0.427 0.889 -3.770 0.926 -0.216 RESID 24 (G): 6.803 ----- 0.916 -0.332 ----- 0.130 RESID 25 (R): -0.732 -0.368 1.731 0.449 -1.072 0.210 RESID 26 (T): 4.374 -1.494 ----- 1.982 0.678 -0.084 RESID 27 (P): ----- -0.305 -0.552 -0.689 0.953 ----- RESID 28 (K): 4.269 -0.048 ----- 0.072 ----- 0.083 RESID 29 (P): ----- 0.047 1.915 0.534 0.781 ----- RESID 30 (I): -3.050 -0.639 -1.510 0.372 0.512 -1.865 RESID 31 (A): 0.678 -0.268 2.009 -0.282 0.030 -0.764 RESID 32 (Q): -1.742 -0.111 0.042 -0.451 -0.246 0.609 RESID 33 (A): -0.750 0.091 1.364 -0.083 0.107 -0.462 RESID 34 (L): 1.009 -0.494 1.823 -0.346 -1.033 -0.252 RESID 35 (A): 0.143 0.092 0.631 -0.464 -0.554 -0.609 RESID 36 (E): 0.103 0.149 0.069 -0.985 -0.296 -0.248 RESID 37 (G): 0.459 ----- 1.565 0.509 ----- -0.275 RESID 38 (K): -0.842 -0.068 -0.868 0.535 -2.019 0.395 RESID 39 (S): -0.083 0.022 1.093 -0.592 0.800 0.295 RESID 40 (L): 4.044 -0.365 1.654 1.797 -1.026 0.077 RESID 41 (D): -1.941 0.760 1.534 -0.005 0.101 0.098 RESID 42 (D): -0.039 0.139 0.923 ----- -0.787 0.511 RESID 43 (F): 1.735 0.084 1.213 3.285 0.948 1.480 RESID 44 (L): 2.520 0.116 1.332 1.464 1.814 0.260 DATA CS_STAT_INFO N RMS: 3.362 ppm Count: 37 Average Difference: -0.397 +/- 3.384 ppm DATA CS_STAT_INFO HA RMS: 0.659 ppm Count: 47 Average Difference: -0.015 +/- 0.666 ppm DATA CS_STAT_INFO C RMS: 1.215 ppm Count: 37 Average Difference: -0.876 +/- 0.853 ppm DATA CS_STAT_INFO CA RMS: 1.329 ppm Count: 40 Average Difference: -0.048 +/- 1.345 ppm DATA CS_STAT_INFO CB RMS: 1.249 ppm Count: 38 Average Difference: -0.165 +/- 1.254 ppm DATA CS_STAT_INFO HN RMS: 0.638 ppm Count: 39 Average Difference: -0.180 +/- 0.620 ppm