For BMRB entry 25269: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.135 4.135 4.142 -0.007 RESID 2 (P): CA 60.105 60.105 61.920 -1.815 RESID 2 (P): CB 29.053 29.053 31.473 -2.420 RESID 3 (A): N 124.626 124.626 119.009 5.617 RESID 3 (A): HA 4.172 4.172 4.193 -0.021 RESID 3 (A): CA 50.590 50.590 52.962 -2.372 RESID 3 (A): CB 15.910 15.910 18.852 -2.942 RESID 3 (A): H 8.259 8.259 8.274 -0.015 RESID 4 (W): N 117.335 117.335 112.951 4.384 RESID 4 (W): HA 4.269 4.269 4.716 -0.447 RESID 4 (W): CA 59.094 59.094 54.105 4.989 RESID 4 (W): CB 26.242 26.242 27.608 -1.365 RESID 4 (W): H 7.581 7.581 6.858 0.723 RESID 5 (C): N 117.878 117.878 118.709 -0.831 RESID 5 (C): HA 4.204 4.204 4.797 -0.593 RESID 5 (C): CA 55.113 55.113 58.521 -3.408 RESID 5 (C): CB 36.372 36.372 30.202 6.170 RESID 5 (C): H 7.880 7.880 7.129 0.751 RESID 6 (W): N 120.116 120.116 121.605 -1.489 RESID 6 (W): HA 4.379 4.379 3.446 0.933 RESID 6 (W): CA 57.046 57.046 60.339 -3.293 RESID 6 (W): CB 26.548 26.548 29.590 -3.042 RESID 6 (W): H 7.514 7.514 8.393 -0.879 RESID 7 (Y): N 117.617 117.617 115.990 1.627 RESID 7 (Y): HA 4.206 4.206 4.119 0.087 RESID 7 (Y): CA 57.356 57.356 58.931 -1.575 RESID 7 (Y): CB 35.592 35.592 36.791 -1.199 RESID 7 (Y): H 7.758 7.758 8.493 -0.735 RESID 8 (T): N 114.013 114.013 108.329 5.684 RESID 8 (T): HA 3.807 3.807 4.243 -0.436 RESID 8 (T): CA 63.506 63.506 62.707 0.799 RESID 8 (T): CB 65.965 65.965 67.603 -1.638 RESID 8 (T): H 7.843 7.843 8.382 -0.539 RESID 9 (L): N 121.631 121.631 120.518 1.113 RESID 9 (L): HA 3.940 3.940 4.307 -0.367 RESID 9 (L): CA 55.391 55.391 56.203 -0.812 RESID 9 (L): CB 38.675 38.675 42.818 -4.143 RESID 9 (L): H 7.750 7.750 7.911 -0.161 RESID 10 (A): N 120.229 120.229 119.060 1.169 RESID 10 (A): HA 4.005 4.005 3.890 0.115 RESID 10 (A): CA 51.634 51.634 52.766 -1.132 RESID 10 (A): CB 15.558 15.558 17.331 -1.772 RESID 10 (A): H 7.592 7.592 7.956 -0.364 RESID 11 (M): N 114.827 114.827 115.841 -1.014 RESID 11 (M): HA 3.800 3.800 3.884 -0.084 RESID 11 (M): CA 55.416 55.416 55.312 0.103 RESID 11 (M): CB 30.203 30.203 32.585 -2.382 RESID 11 (M): H 7.788 7.788 8.144 -0.356 RESID 12 (C): N 117.096 117.096 117.629 -0.533 RESID 12 (C): HA 4.561 4.561 4.597 -0.036 RESID 12 (C): CA 55.551 55.551 58.387 -2.836 RESID 12 (C): CB 39.733 39.733 28.463 11.270 RESID 12 (C): H 8.155 8.155 7.486 0.669 RESID 13 (G): N 108.467 108.467 111.387 -2.920 RESID 13 (G): CA 43.469 43.469 46.062 -2.593 RESID 13 (G): H 8.112 8.112 8.737 -0.625 RESID 14 (A): N 121.448 121.448 121.426 0.022 RESID 14 (A): HA 4.300 4.300 4.497 -0.197 RESID 14 (A): CA 49.463 49.463 51.276 -1.813 RESID 14 (A): CB 16.347 16.347 19.395 -3.048 RESID 14 (A): H 7.662 7.662 7.834 -0.172 RESID 15 (G): N 104.928 104.928 107.234 -2.306 RESID 15 (G): CA 42.731 42.731 46.380 -3.650 RESID 15 (G): H 7.695 7.695 8.375 -0.680 RESID 16 (Y): N 118.658 118.658 119.254 -0.596 RESID 16 (Y): HA 4.465 4.465 4.481 -0.016 RESID 16 (Y): CA 55.219 55.219 59.506 -4.287 RESID 16 (Y): CB 36.059 36.059 39.797 -3.738 RESID 16 (Y): H 7.604 7.604 8.312 -0.708 RESID 17 (D): N 118.647 118.647 116.690 1.957 RESID 17 (D): HA 4.604 4.604 4.746 -0.142 RESID 17 (D): CA 50.298 50.298 53.374 -3.076 RESID 17 (D): CB 36.072 36.072 42.800 -6.728 RESID 17 (D): H 7.919 7.919 7.624 0.295 RESID 18 (S): N 116.466 116.466 116.131 0.335 RESID 18 (S): HA 4.272 4.272 4.478 -0.206 RESID 18 (S): CA 55.383 55.383 57.816 -2.433 RESID 18 (S): CB 67.330 67.330 61.752 5.578 RESID 18 (S): H 8.039 8.039 8.444 -0.405 RESID 19 (G): N 111.185 111.185 111.290 -0.105 RESID 19 (G): CA 44.274 44.274 46.178 -1.903 RESID 19 (G): H 8.331 8.331 7.981 0.350 RESID 20 (T): N 116.439 116.439 114.496 1.943 RESID 20 (T): HA 4.110 4.110 4.477 -0.367 RESID 20 (T): CA 62.430 62.430 62.694 -0.264 RESID 20 (T): CB 65.863 65.863 70.109 -4.246 RESID 20 (T): H 7.850 7.850 7.826 0.024 RESID 21 (C): N 119.701 119.701 124.870 -5.169 RESID 21 (C): HA 4.273 4.273 4.635 -0.362 RESID 21 (C): CA 55.364 55.364 57.990 -2.626 RESID 21 (C): CB 38.016 38.016 30.845 7.171 RESID 21 (C): H 8.037 8.037 8.903 -0.866 RESID 22 (D): N 119.085 119.085 119.229 -0.144 RESID 22 (D): HA 4.452 4.452 4.575 -0.123 RESID 22 (D): CA 53.927 53.927 54.782 -0.855 RESID 22 (D): CB 35.083 35.083 40.673 -5.590 RESID 22 (D): H 8.447 8.447 8.218 0.229 RESID 23 (Y): N 121.546 121.546 121.130 0.416 RESID 23 (Y): HA 4.125 4.125 4.418 -0.293 RESID 23 (Y): CA 58.305 58.305 60.718 -2.413 RESID 23 (Y): CB 35.723 35.723 37.834 -2.111 RESID 23 (Y): H 8.037 8.037 7.759 0.278 RESID 24 (M): N 120.054 120.054 116.639 3.415 RESID 24 (M): HA 4.123 4.123 4.310 -0.187 RESID 24 (M): CA 56.163 56.163 58.216 -2.053 RESID 24 (M): CB 28.747 28.747 30.478 -1.731 RESID 24 (M): H 8.459 8.459 8.110 0.349 RESID 25 (Y): N 120.358 120.358 120.132 0.226 RESID 25 (Y): HA 4.124 4.124 4.371 -0.247 RESID 25 (Y): CA 59.645 59.645 59.862 -0.217 RESID 25 (Y): CB 35.510 35.510 37.744 -2.234 RESID 25 (Y): H 8.909 8.909 7.577 1.332 RESID 26 (S): N 112.447 112.447 113.837 -1.390 RESID 26 (S): HA 4.124 4.124 4.500 -0.376 RESID 26 (S): CA 58.949 58.949 58.545 0.404 RESID 26 (S): CB 60.889 60.889 62.484 -1.595 RESID 26 (S): H 8.039 8.039 7.526 0.513 RESID 27 (H): N 116.202 116.202 117.005 -0.803 RESID 27 (H): HA 4.224 4.224 4.402 -0.178 RESID 27 (H): CA 55.406 55.406 57.038 -1.631 RESID 27 (H): CB 25.552 25.552 28.173 -2.621 RESID 27 (H): H 7.790 7.790 7.698 0.092 RESID 28 (C): N 115.699 115.699 116.015 -0.316 RESID 28 (C): HA 4.225 4.225 4.712 -0.486 RESID 28 (C): CA 55.394 55.394 59.825 -4.431 RESID 28 (C): CB 39.479 39.479 28.569 10.911 RESID 28 (C): H 8.096 8.096 8.133 -0.037 RESID 29 (F): N 115.898 115.898 118.863 -2.965 RESID 29 (F): HA 4.598 4.598 4.954 -0.356 RESID 29 (F): CA 55.053 55.053 57.636 -2.583 RESID 29 (F): CB 37.470 37.470 40.823 -3.353 RESID 29 (F): H 7.682 7.682 7.815 -0.133 RESID 30 (G): N 107.941 107.941 108.067 -0.126 RESID 30 (G): CA 42.894 42.894 46.490 -3.596 RESID 30 (G): H 7.577 7.577 8.829 -1.252 RESID 31 (V): N 115.625 115.625 110.356 5.269 RESID 31 (V): HA 4.048 4.048 4.336 -0.288 RESID 31 (V): CA 58.995 58.995 62.005 -3.010 RESID 31 (V): CB 30.343 30.343 32.539 -2.196 RESID 31 (V): H 7.584 7.584 7.902 -0.318 RESID 32 (K): N 123.707 123.707 120.697 3.010 RESID 32 (K): HA 4.196 4.196 3.856 0.340 RESID 32 (K): CA 53.280 53.280 56.846 -3.566 RESID 32 (K): CB 30.389 30.389 32.318 -1.929 RESID 32 (K): H 8.002 8.002 7.741 0.261 RESID 33 (H): N 119.228 119.228 116.069 3.159 RESID 33 (H): HA 4.618 4.618 4.395 0.223 RESID 33 (H): CA 52.353 52.353 56.686 -4.333 RESID 33 (H): CB 26.559 26.559 28.449 -1.890 RESID 33 (H): H 8.205 8.205 8.489 -0.284 RESID 34 (S): N 114.324 114.324 112.644 1.680 RESID 34 (S): HA 4.329 4.329 4.197 0.132 RESID 34 (S): CA 55.392 55.392 60.273 -4.881 RESID 34 (S): CB 61.072 61.072 63.426 -2.354 RESID 34 (S): H 7.814 7.814 8.540 -0.726 RESID 35 (S): N 117.133 117.133 115.893 1.240 RESID 35 (S): HA 4.392 4.392 4.349 0.043 RESID 35 (S): CA 55.618 55.618 58.440 -2.822 RESID 35 (S): CB 61.247 61.247 63.854 -2.607 RESID 35 (S): H 8.185 8.185 7.572 0.613 RESID 36 (G): N 107.839 107.839 107.698 0.141 RESID 36 (G): CA 42.423 42.423 45.520 -3.097 RESID 36 (G): H 8.021 8.021 8.262 -0.241 RESID 37 (G): N 109.587 109.587 110.148 -0.561 RESID 37 (G): CA 42.587 42.587 44.330 -1.743 RESID 37 (G): H 8.159 8.159 7.861 0.298 RESID 38 (G): N 107.839 107.839 108.018 -0.179 RESID 38 (G): CA 42.423 42.423 45.078 -2.655 RESID 38 (G): H 8.047 8.047 8.384 -0.337 RESID 39 (G): N 107.993 107.993 108.139 -0.146 RESID 39 (G): CA 42.543 42.543 44.319 -1.776 RESID 39 (G): H 8.095 8.095 7.788 0.307 RESID 40 (S): N 116.643 116.643 117.536 -0.893 RESID 40 (S): HA 4.394 4.394 4.634 -0.240 RESID 40 (S): CA 55.388 55.388 57.934 -2.546 RESID 40 (S): CB 61.227 61.227 64.208 -2.981 RESID 40 (S): H 8.079 8.079 8.184 -0.105 RESID 41 (Y): N 120.646 120.646 122.697 -2.051 RESID 41 (Y): HA 4.451 4.451 4.391 0.060 RESID 41 (Y): CA 55.125 55.125 58.672 -3.546 RESID 41 (Y): CB 36.013 36.013 39.267 -3.253 RESID 41 (Y): H 7.854 7.854 8.545 -0.691 RESID 42 (H): N 118.252 118.252 124.129 -5.877 RESID 42 (H): HA 4.607 4.607 4.214 0.393 RESID 42 (H): CA 51.920 51.920 57.580 -5.660 RESID 42 (H): CB 27.108 27.108 30.157 -3.049 RESID 42 (H): H 7.806 7.806 8.641 -0.835 N HA C CA CB H RESID 3 (A): 5.617 -0.021 ----- -2.372 -2.942 -0.015 RESID 4 (W): 4.384 -0.447 ----- 4.989 -1.365 0.723 RESID 5 (C): -0.831 -0.593 ----- -3.408 6.170 0.751 RESID 6 (W): -1.489 0.933 ----- -3.293 -3.042 -0.879 RESID 7 (Y): 1.627 0.087 ----- -1.575 -1.199 -0.735 RESID 8 (T): 5.684 -0.436 ----- 0.799 -1.638 -0.539 RESID 9 (L): 1.113 -0.367 ----- -0.812 -4.143 -0.161 RESID 10 (A): 1.169 0.115 ----- -1.132 -1.772 -0.364 RESID 11 (M): -1.014 -0.084 ----- 0.103 -2.382 -0.356 RESID 12 (C): -0.533 -0.036 ----- -2.836 11.270 0.669 RESID 13 (G): -2.920 ----- ----- -2.593 ----- -0.625 RESID 14 (A): 0.022 -0.197 ----- -1.813 -3.048 -0.172 RESID 15 (G): -2.306 ----- ----- -3.650 ----- -0.680 RESID 16 (Y): -0.596 -0.016 ----- -4.287 -3.738 -0.708 RESID 17 (D): 1.957 -0.142 ----- -3.076 -6.728 0.295 RESID 18 (S): 0.335 -0.206 ----- -2.433 5.578 -0.405 RESID 19 (G): -0.105 ----- ----- -1.903 ----- 0.350 RESID 20 (T): 1.943 -0.367 ----- -0.264 -4.246 0.024 RESID 21 (C): -5.169 -0.362 ----- -2.626 7.171 -0.866 RESID 22 (D): -0.144 -0.123 ----- -0.855 -5.590 0.229 RESID 23 (Y): 0.416 -0.293 ----- -2.413 -2.111 0.278 RESID 24 (M): 3.415 -0.187 ----- -2.053 -1.731 0.349 RESID 25 (Y): 0.226 -0.247 ----- -0.217 -2.234 1.332 RESID 26 (S): -1.390 -0.376 ----- 0.404 -1.595 0.513 RESID 27 (H): -0.803 -0.178 ----- -1.631 -2.621 0.092 RESID 28 (C): -0.316 -0.486 ----- -4.431 10.911 -0.037 RESID 29 (F): -2.965 -0.356 ----- -2.583 -3.353 -0.133 RESID 30 (G): -0.126 ----- ----- -3.596 ----- -1.252 RESID 31 (V): 5.269 -0.288 ----- -3.010 -2.196 -0.318 RESID 32 (K): 3.010 0.340 ----- -3.566 -1.929 0.261 RESID 33 (H): 3.159 0.223 ----- -4.333 -1.890 -0.284 RESID 34 (S): 1.680 0.132 ----- -4.881 -2.354 -0.726 RESID 35 (S): 1.240 0.043 ----- -2.822 -2.607 0.613 RESID 36 (G): 0.141 ----- ----- -3.097 ----- -0.241 RESID 37 (G): -0.561 ----- ----- -1.743 ----- 0.298 RESID 38 (G): -0.179 ----- ----- -2.655 ----- -0.337 RESID 39 (G): -0.146 ----- ----- -1.776 ----- 0.307 RESID 40 (S): -0.893 -0.240 ----- -2.546 -2.981 -0.105 RESID 41 (Y): -2.051 0.060 ----- -3.546 -3.253 -0.691 RESID 42 (H): -5.877 0.393 ----- -5.660 -3.049 -0.835 DATA CS_STAT_INFO N RMS: 2.528 ppm Count: 40 Average Difference: -0.300 +/- 2.542 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 49 Average Difference: 0.038 +/- 0.281 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.864 ppm Count: 41 Average Difference: 2.220 +/- 1.832 ppm DATA CS_STAT_INFO CB RMS: 4.357 ppm Count: 33 Average Difference: 1.123 +/- 4.275 ppm DATA CS_STAT_INFO HN RMS: 0.559 ppm Count: 40 Average Difference: 0.110 +/- 0.555 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.135 4.135 4.132 0.003 RESID 2 (P): CA 60.105 60.105 61.919 -1.814 RESID 2 (P): CB 29.053 29.053 31.454 -2.401 RESID 3 (A): N 124.626 124.626 118.999 5.627 RESID 3 (A): HA 4.172 4.172 4.216 -0.044 RESID 3 (A): CA 50.590 50.590 52.944 -2.354 RESID 3 (A): CB 15.910 15.910 18.841 -2.931 RESID 3 (A): H 8.259 8.259 8.277 -0.018 RESID 4 (W): N 117.335 117.335 112.568 4.767 RESID 4 (W): HA 4.269 4.269 4.724 -0.455 RESID 4 (W): CA 59.094 59.094 54.311 4.783 RESID 4 (W): CB 26.242 26.242 27.861 -1.619 RESID 4 (W): H 7.581 7.581 6.845 0.736 RESID 5 (C): N 117.878 117.878 118.414 -0.536 RESID 5 (C): HA 4.204 4.204 4.800 -0.596 RESID 5 (C): CA 55.113 55.113 58.581 -3.468 RESID 5 (C): CB 36.372 36.372 30.413 5.959 RESID 5 (C): H 7.880 7.880 7.065 0.815 RESID 6 (W): N 120.116 120.116 121.566 -1.450 RESID 6 (W): HA 4.379 4.379 3.396 0.983 RESID 6 (W): CA 57.046 57.046 60.265 -3.219 RESID 6 (W): CB 26.548 26.548 29.576 -3.028 RESID 6 (W): H 7.514 7.514 8.320 -0.806 RESID 7 (Y): N 117.617 117.617 115.035 2.582 RESID 7 (Y): HA 4.206 4.206 4.151 0.055 RESID 7 (Y): CA 57.356 57.356 58.787 -1.431 RESID 7 (Y): CB 35.592 35.592 37.030 -1.438 RESID 7 (Y): H 7.758 7.758 8.505 -0.747 RESID 8 (T): N 114.013 114.013 108.179 5.834 RESID 8 (T): HA 3.807 3.807 4.278 -0.471 RESID 8 (T): CA 63.506 63.506 63.262 0.244 RESID 8 (T): CB 65.965 65.965 67.514 -1.549 RESID 8 (T): H 7.843 7.843 8.549 -0.706 RESID 9 (L): N 121.631 121.631 121.249 0.382 RESID 9 (L): HA 3.940 3.940 4.321 -0.381 RESID 9 (L): CA 55.391 55.391 56.276 -0.885 RESID 9 (L): CB 38.675 38.675 42.718 -4.043 RESID 9 (L): H 7.750 7.750 7.990 -0.240 RESID 10 (A): N 120.229 120.229 119.026 1.203 RESID 10 (A): HA 4.005 4.005 3.900 0.105 RESID 10 (A): CA 51.634 51.634 52.783 -1.149 RESID 10 (A): CB 15.558 15.558 17.302 -1.744 RESID 10 (A): H 7.592 7.592 8.002 -0.410 RESID 11 (M): N 114.827 114.827 115.664 -0.837 RESID 11 (M): HA 3.800 3.800 3.996 -0.196 RESID 11 (M): CA 55.416 55.416 55.533 -0.117 RESID 11 (M): CB 30.203 30.203 32.670 -2.467 RESID 11 (M): H 7.788 7.788 8.150 -0.362 RESID 12 (C): N 117.096 117.096 117.584 -0.488 RESID 12 (C): HA 4.561 4.561 4.605 -0.044 RESID 12 (C): CA 55.551 55.551 58.426 -2.875 RESID 12 (C): CB 39.733 39.733 28.422 11.311 RESID 12 (C): H 8.155 8.155 7.488 0.667 RESID 13 (G): N 108.467 108.467 111.433 -2.966 RESID 13 (G): CA 43.469 43.469 46.115 -2.646 RESID 13 (G): H 8.112 8.112 8.742 -0.630 RESID 14 (A): N 121.448 121.448 121.438 0.010 RESID 14 (A): HA 4.300 4.300 4.512 -0.212 RESID 14 (A): CA 49.463 49.463 51.155 -1.692 RESID 14 (A): CB 16.347 16.347 19.373 -3.026 RESID 14 (A): H 7.662 7.662 7.812 -0.150 RESID 15 (G): N 104.928 104.928 107.270 -2.342 RESID 15 (G): CA 42.731 42.731 46.423 -3.692 RESID 15 (G): H 7.695 7.695 8.372 -0.677 RESID 16 (Y): N 118.658 118.658 119.257 -0.599 RESID 16 (Y): HA 4.465 4.465 4.519 -0.054 RESID 16 (Y): CA 55.219 55.219 59.378 -4.159 RESID 16 (Y): CB 36.059 36.059 39.831 -3.772 RESID 16 (Y): H 7.604 7.604 8.177 -0.573 RESID 17 (D): N 118.647 118.647 117.054 1.593 RESID 17 (D): HA 4.604 4.604 4.728 -0.124 RESID 17 (D): CA 50.298 50.298 53.402 -3.104 RESID 17 (D): CB 36.072 36.072 43.100 -7.028 RESID 17 (D): H 7.919 7.919 7.737 0.182 RESID 18 (S): N 116.466 116.466 116.503 -0.037 RESID 18 (S): HA 4.272 4.272 4.522 -0.250 RESID 18 (S): CA 55.383 55.383 57.875 -2.492 RESID 18 (S): CB 67.330 67.330 61.701 5.629 RESID 18 (S): H 8.039 8.039 8.483 -0.444 RESID 19 (G): N 111.185 111.185 111.653 -0.468 RESID 19 (G): CA 44.274 44.274 46.150 -1.876 RESID 19 (G): H 8.331 8.331 8.000 0.331 RESID 20 (T): N 116.439 116.439 114.265 2.174 RESID 20 (T): HA 4.110 4.110 4.489 -0.379 RESID 20 (T): CA 62.430 62.430 62.844 -0.414 RESID 20 (T): CB 65.863 65.863 70.553 -4.690 RESID 20 (T): H 7.850 7.850 7.762 0.088 RESID 21 (C): N 119.701 119.701 124.829 -5.128 RESID 21 (C): HA 4.273 4.273 4.646 -0.373 RESID 21 (C): CA 55.364 55.364 57.924 -2.560 RESID 21 (C): CB 38.016 38.016 30.476 7.540 RESID 21 (C): H 8.037 8.037 8.862 -0.825 RESID 22 (D): N 119.085 119.085 118.919 0.166 RESID 22 (D): HA 4.452 4.452 4.538 -0.086 RESID 22 (D): CA 53.927 53.927 54.821 -0.894 RESID 22 (D): CB 35.083 35.083 40.917 -5.834 RESID 22 (D): H 8.447 8.447 8.398 0.049 RESID 23 (Y): N 121.546 121.546 121.312 0.234 RESID 23 (Y): HA 4.125 4.125 4.439 -0.314 RESID 23 (Y): CA 58.305 58.305 61.223 -2.918 RESID 23 (Y): CB 35.723 35.723 37.859 -2.136 RESID 23 (Y): H 8.037 8.037 7.948 0.089 RESID 24 (M): N 120.054 120.054 115.688 4.366 RESID 24 (M): HA 4.123 4.123 4.327 -0.204 RESID 24 (M): CA 56.163 56.163 58.258 -2.095 RESID 24 (M): CB 28.747 28.747 30.760 -2.013 RESID 24 (M): H 8.459 8.459 8.064 0.395 RESID 25 (Y): N 120.358 120.358 119.716 0.642 RESID 25 (Y): HA 4.124 4.124 4.288 -0.164 RESID 25 (Y): CA 59.645 59.645 59.833 -0.188 RESID 25 (Y): CB 35.510 35.510 37.727 -2.217 RESID 25 (Y): H 8.909 8.909 7.613 1.296 RESID 26 (S): N 112.447 112.447 112.682 -0.235 RESID 26 (S): HA 4.124 4.124 4.380 -0.256 RESID 26 (S): CA 58.949 58.949 58.334 0.615 RESID 26 (S): CB 60.889 60.889 63.599 -2.710 RESID 26 (S): H 8.039 8.039 7.551 0.488 RESID 27 (H): N 116.202 116.202 117.323 -1.121 RESID 27 (H): HA 4.224 4.224 4.374 -0.150 RESID 27 (H): CA 55.406 55.406 56.820 -1.414 RESID 27 (H): CB 25.552 25.552 27.893 -2.341 RESID 27 (H): H 7.790 7.790 7.965 -0.175 RESID 28 (C): N 115.699 115.699 116.435 -0.736 RESID 28 (C): HA 4.225 4.225 4.723 -0.498 RESID 28 (C): CA 55.394 55.394 59.676 -4.282 RESID 28 (C): CB 39.479 39.479 28.362 11.117 RESID 28 (C): H 8.096 8.096 8.153 -0.057 RESID 29 (F): N 115.898 115.898 118.994 -3.096 RESID 29 (F): HA 4.598 4.598 4.925 -0.327 RESID 29 (F): CA 55.053 55.053 57.702 -2.649 RESID 29 (F): CB 37.470 37.470 40.791 -3.321 RESID 29 (F): H 7.682 7.682 7.844 -0.162 RESID 30 (G): N 107.941 107.941 107.974 -0.033 RESID 30 (G): CA 42.894 42.894 46.271 -3.377 RESID 30 (G): H 7.577 7.577 8.930 -1.353 RESID 31 (V): N 115.625 115.625 111.285 4.340 RESID 31 (V): HA 4.048 4.048 4.305 -0.257 RESID 31 (V): CA 58.995 58.995 62.214 -3.219 RESID 31 (V): CB 30.343 30.343 32.399 -2.056 RESID 31 (V): H 7.584 7.584 7.888 -0.304 RESID 32 (K): N 123.707 123.707 118.693 5.014 RESID 32 (K): HA 4.196 4.196 3.928 0.268 RESID 32 (K): CA 53.280 53.280 56.507 -3.227 RESID 32 (K): CB 30.389 30.389 32.167 -1.778 RESID 32 (K): H 8.002 8.002 7.628 0.374 RESID 33 (H): N 119.228 119.228 116.847 2.381 RESID 33 (H): HA 4.618 4.618 4.361 0.257 RESID 33 (H): CA 52.353 52.353 55.997 -3.644 RESID 33 (H): CB 26.559 26.559 29.011 -2.451 RESID 33 (H): H 8.205 8.205 8.748 -0.543 RESID 34 (S): N 114.324 114.324 114.022 0.302 RESID 34 (S): HA 4.329 4.329 4.443 -0.114 RESID 34 (S): CA 55.392 55.392 58.463 -3.071 RESID 34 (S): CB 61.072 61.072 63.869 -2.797 RESID 34 (S): H 7.814 7.814 7.769 0.045 RESID 35 (S): N 117.133 117.133 118.911 -1.778 RESID 35 (S): HA 4.392 4.392 4.333 0.059 RESID 35 (S): CA 55.618 55.618 58.199 -2.581 RESID 35 (S): CB 61.247 61.247 62.616 -1.369 RESID 35 (S): H 8.185 8.185 8.545 -0.360 RESID 36 (G): N 107.839 107.839 114.938 -7.099 RESID 36 (G): CA 42.423 42.423 45.774 -3.351 RESID 36 (G): H 8.021 8.021 8.208 -0.187 RESID 37 (G): N 109.587 109.587 108.008 1.579 RESID 37 (G): CA 42.587 42.587 45.788 -3.201 RESID 37 (G): H 8.159 8.159 7.864 0.295 RESID 38 (G): N 107.839 107.839 109.257 -1.418 RESID 38 (G): CA 42.423 42.423 44.716 -2.293 RESID 38 (G): H 8.047 8.047 8.442 -0.395 RESID 39 (G): N 107.993 107.993 108.485 -0.492 RESID 39 (G): CA 42.543 42.543 44.432 -1.889 RESID 39 (G): H 8.095 8.095 8.106 -0.011 RESID 40 (S): N 116.643 116.643 116.498 0.145 RESID 40 (S): HA 4.394 4.394 4.784 -0.390 RESID 40 (S): CA 55.388 55.388 56.857 -1.469 RESID 40 (S): CB 61.227 61.227 63.862 -2.635 RESID 40 (S): H 8.079 8.079 8.423 -0.344 RESID 41 (Y): N 120.646 120.646 126.260 -5.614 RESID 41 (Y): HA 4.451 4.451 4.569 -0.118 RESID 41 (Y): CA 55.125 55.125 58.411 -3.286 RESID 41 (Y): CB 36.013 36.013 37.882 -1.869 RESID 41 (Y): H 7.854 7.854 8.399 -0.545 RESID 42 (H): N 118.252 118.252 119.740 -1.488 RESID 42 (H): HA 4.607 4.607 4.375 0.232 RESID 42 (H): CA 51.920 51.920 56.046 -4.126 RESID 42 (H): CB 27.108 27.108 29.390 -2.282 RESID 42 (H): H 7.806 7.806 7.915 -0.109 N HA C CA CB H RESID 3 (A): 5.627 -0.044 ----- -2.354 -2.931 -0.018 RESID 4 (W): 4.767 -0.455 ----- 4.783 -1.619 0.736 RESID 5 (C): -0.536 -0.596 ----- -3.468 5.959 0.815 RESID 6 (W): -1.450 0.983 ----- -3.219 -3.028 -0.806 RESID 7 (Y): 2.582 0.055 ----- -1.431 -1.438 -0.747 RESID 8 (T): 5.834 -0.471 ----- 0.244 -1.549 -0.706 RESID 9 (L): 0.382 -0.381 ----- -0.885 -4.043 -0.240 RESID 10 (A): 1.203 0.105 ----- -1.149 -1.744 -0.410 RESID 11 (M): -0.837 -0.196 ----- -0.117 -2.467 -0.362 RESID 12 (C): -0.488 -0.044 ----- -2.875 11.311 0.667 RESID 13 (G): -2.966 ----- ----- -2.646 ----- -0.630 RESID 14 (A): 0.010 -0.212 ----- -1.692 -3.026 -0.150 RESID 15 (G): -2.342 ----- ----- -3.692 ----- -0.677 RESID 16 (Y): -0.599 -0.054 ----- -4.159 -3.772 -0.573 RESID 17 (D): 1.593 -0.124 ----- -3.104 -7.028 0.182 RESID 18 (S): -0.037 -0.250 ----- -2.492 5.629 -0.444 RESID 19 (G): -0.468 ----- ----- -1.876 ----- 0.331 RESID 20 (T): 2.174 -0.379 ----- -0.414 -4.690 0.088 RESID 21 (C): -5.128 -0.373 ----- -2.560 7.540 -0.825 RESID 22 (D): 0.166 -0.086 ----- -0.894 -5.834 0.049 RESID 23 (Y): 0.234 -0.314 ----- -2.918 -2.136 0.089 RESID 24 (M): 4.366 -0.204 ----- -2.095 -2.013 0.395 RESID 25 (Y): 0.642 -0.164 ----- -0.188 -2.217 1.296 RESID 26 (S): -0.235 -0.256 ----- 0.615 -2.710 0.488 RESID 27 (H): -1.121 -0.150 ----- -1.414 -2.341 -0.175 RESID 28 (C): -0.736 -0.498 ----- -4.282 11.117 -0.057 RESID 29 (F): -3.096 -0.327 ----- -2.649 -3.321 -0.162 RESID 30 (G): -0.033 ----- ----- -3.377 ----- -1.353 RESID 31 (V): 4.340 -0.257 ----- -3.219 -2.056 -0.304 RESID 32 (K): 5.014 0.268 ----- -3.227 -1.778 0.374 RESID 33 (H): 2.381 0.257 ----- -3.644 -2.451 -0.543 RESID 34 (S): 0.302 -0.114 ----- -3.071 -2.797 0.045 RESID 35 (S): -1.778 0.059 ----- -2.581 -1.369 -0.360 RESID 36 (G): -7.099 ----- ----- -3.351 ----- -0.187 RESID 37 (G): 1.579 ----- ----- -3.201 ----- 0.295 RESID 38 (G): -1.418 ----- ----- -2.293 ----- -0.395 RESID 39 (G): -0.492 ----- ----- -1.889 ----- -0.011 RESID 40 (S): 0.145 -0.390 ----- -1.469 -2.635 -0.344 RESID 41 (Y): -5.614 -0.118 ----- -3.286 -1.869 -0.545 RESID 42 (H): -1.488 0.232 ----- -4.126 -2.282 -0.109 DATA CS_STAT_INFO N RMS: 2.834 ppm Count: 40 Average Difference: -0.134 +/- 2.867 ppm DATA CS_STAT_INFO HA RMS: 0.297 ppm Count: 49 Average Difference: 0.084 +/- 0.288 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.690 ppm Count: 41 Average Difference: 2.134 +/- 1.659 ppm DATA CS_STAT_INFO CB RMS: 4.392 ppm Count: 33 Average Difference: 1.091 +/- 4.321 ppm DATA CS_STAT_INFO HN RMS: 0.531 ppm Count: 40 Average Difference: 0.132 +/- 0.521 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.135 4.135 4.126 0.009 RESID 2 (P): CA 60.105 60.105 61.914 -1.809 RESID 2 (P): CB 29.053 29.053 31.440 -2.387 RESID 3 (A): N 124.626 124.626 119.036 5.590 RESID 3 (A): HA 4.172 4.172 4.199 -0.027 RESID 3 (A): CA 50.590 50.590 52.993 -2.404 RESID 3 (A): CB 15.910 15.910 18.805 -2.895 RESID 3 (A): H 8.259 8.259 8.296 -0.037 RESID 4 (W): N 117.335 117.335 112.715 4.620 RESID 4 (W): HA 4.269 4.269 4.715 -0.446 RESID 4 (W): CA 59.094 59.094 54.229 4.865 RESID 4 (W): CB 26.242 26.242 27.995 -1.753 RESID 4 (W): H 7.581 7.581 6.852 0.729 RESID 5 (C): N 117.878 117.878 118.651 -0.773 RESID 5 (C): HA 4.204 4.204 4.774 -0.570 RESID 5 (C): CA 55.113 55.113 58.724 -3.611 RESID 5 (C): CB 36.372 36.372 30.453 5.919 RESID 5 (C): H 7.880 7.880 7.033 0.847 RESID 6 (W): N 120.116 120.116 121.569 -1.453 RESID 6 (W): HA 4.379 4.379 3.395 0.984 RESID 6 (W): CA 57.046 57.046 60.242 -3.196 RESID 6 (W): CB 26.548 26.548 29.565 -3.017 RESID 6 (W): H 7.514 7.514 8.278 -0.764 RESID 7 (Y): N 117.617 117.617 115.982 1.635 RESID 7 (Y): HA 4.206 4.206 4.106 0.100 RESID 7 (Y): CA 57.356 57.356 58.952 -1.596 RESID 7 (Y): CB 35.592 35.592 36.771 -1.179 RESID 7 (Y): H 7.758 7.758 8.485 -0.727 RESID 8 (T): N 114.013 114.013 108.316 5.697 RESID 8 (T): HA 3.807 3.807 4.247 -0.440 RESID 8 (T): CA 63.506 63.506 62.723 0.783 RESID 8 (T): CB 65.965 65.965 67.613 -1.648 RESID 8 (T): H 7.843 7.843 8.363 -0.520 RESID 9 (L): N 121.631 121.631 120.521 1.110 RESID 9 (L): HA 3.940 3.940 4.322 -0.382 RESID 9 (L): CA 55.391 55.391 56.223 -0.832 RESID 9 (L): CB 38.675 38.675 42.812 -4.137 RESID 9 (L): H 7.750 7.750 7.972 -0.222 RESID 10 (A): N 120.229 120.229 119.059 1.170 RESID 10 (A): HA 4.005 4.005 3.879 0.126 RESID 10 (A): CA 51.634 51.634 52.777 -1.143 RESID 10 (A): CB 15.558 15.558 17.315 -1.757 RESID 10 (A): H 7.592 7.592 7.998 -0.406 RESID 11 (M): N 114.827 114.827 115.479 -0.652 RESID 11 (M): HA 3.800 3.800 4.001 -0.201 RESID 11 (M): CA 55.416 55.416 55.354 0.062 RESID 11 (M): CB 30.203 30.203 32.576 -2.373 RESID 11 (M): H 7.788 7.788 8.134 -0.346 RESID 12 (C): N 117.096 117.096 117.754 -0.658 RESID 12 (C): HA 4.561 4.561 4.587 -0.026 RESID 12 (C): CA 55.551 55.551 58.430 -2.879 RESID 12 (C): CB 39.733 39.733 28.410 11.323 RESID 12 (C): H 8.155 8.155 7.471 0.684 RESID 13 (G): N 108.467 108.467 111.468 -3.001 RESID 13 (G): CA 43.469 43.469 46.054 -2.585 RESID 13 (G): H 8.112 8.112 8.725 -0.613 RESID 14 (A): N 121.448 121.448 121.417 0.031 RESID 14 (A): HA 4.300 4.300 4.492 -0.192 RESID 14 (A): CA 49.463 49.463 51.296 -1.833 RESID 14 (A): CB 16.347 16.347 19.403 -3.056 RESID 14 (A): H 7.662 7.662 7.836 -0.174 RESID 15 (G): N 104.928 104.928 107.270 -2.342 RESID 15 (G): CA 42.731 42.731 46.409 -3.678 RESID 15 (G): H 7.695 7.695 8.369 -0.674 RESID 16 (Y): N 118.658 118.658 119.180 -0.522 RESID 16 (Y): HA 4.465 4.465 4.514 -0.049 RESID 16 (Y): CA 55.219 55.219 59.360 -4.141 RESID 16 (Y): CB 36.059 36.059 39.803 -3.744 RESID 16 (Y): H 7.604 7.604 8.173 -0.569 RESID 17 (D): N 118.647 118.647 117.091 1.556 RESID 17 (D): HA 4.604 4.604 4.717 -0.113 RESID 17 (D): CA 50.298 50.298 53.395 -3.096 RESID 17 (D): CB 36.072 36.072 43.049 -6.977 RESID 17 (D): H 7.919 7.919 7.695 0.224 RESID 18 (S): N 116.466 116.466 116.160 0.306 RESID 18 (S): HA 4.272 4.272 4.494 -0.222 RESID 18 (S): CA 55.383 55.383 57.901 -2.518 RESID 18 (S): CB 67.330 67.330 61.808 5.522 RESID 18 (S): H 8.039 8.039 8.489 -0.450 RESID 19 (G): N 111.185 111.185 110.642 0.543 RESID 19 (G): CA 44.274 44.274 46.255 -1.981 RESID 19 (G): H 8.331 8.331 8.025 0.306 RESID 20 (T): N 116.439 116.439 114.247 2.192 RESID 20 (T): HA 4.110 4.110 4.425 -0.315 RESID 20 (T): CA 62.430 62.430 62.337 0.092 RESID 20 (T): CB 65.863 65.863 70.235 -4.372 RESID 20 (T): H 7.850 7.850 7.784 0.066 RESID 21 (C): N 119.701 119.701 125.050 -5.349 RESID 21 (C): HA 4.273 4.273 4.616 -0.343 RESID 21 (C): CA 55.364 55.364 58.090 -2.726 RESID 21 (C): CB 38.016 38.016 30.117 7.899 RESID 21 (C): H 8.037 8.037 8.920 -0.883 RESID 22 (D): N 119.085 119.085 118.913 0.172 RESID 22 (D): HA 4.452 4.452 4.524 -0.072 RESID 22 (D): CA 53.927 53.927 54.803 -0.876 RESID 22 (D): CB 35.083 35.083 40.903 -5.820 RESID 22 (D): H 8.447 8.447 8.398 0.049 RESID 23 (Y): N 121.546 121.546 121.360 0.186 RESID 23 (Y): HA 4.125 4.125 4.447 -0.322 RESID 23 (Y): CA 58.305 58.305 61.253 -2.948 RESID 23 (Y): CB 35.723 35.723 37.811 -2.088 RESID 23 (Y): H 8.037 8.037 7.916 0.121 RESID 24 (M): N 120.054 120.054 115.970 4.084 RESID 24 (M): HA 4.123 4.123 4.302 -0.179 RESID 24 (M): CA 56.163 56.163 58.254 -2.091 RESID 24 (M): CB 28.747 28.747 30.637 -1.890 RESID 24 (M): H 8.459 8.459 8.094 0.365 RESID 25 (Y): N 120.358 120.358 119.367 0.991 RESID 25 (Y): HA 4.124 4.124 4.231 -0.107 RESID 25 (Y): CA 59.645 59.645 60.059 -0.414 RESID 25 (Y): CB 35.510 35.510 37.781 -2.271 RESID 25 (Y): H 8.909 8.909 7.555 1.354 RESID 26 (S): N 112.447 112.447 112.926 -0.479 RESID 26 (S): HA 4.124 4.124 4.482 -0.358 RESID 26 (S): CA 58.949 58.949 58.473 0.476 RESID 26 (S): CB 60.889 60.889 63.742 -2.853 RESID 26 (S): H 8.039 8.039 7.538 0.501 RESID 27 (H): N 116.202 116.202 116.607 -0.405 RESID 27 (H): HA 4.224 4.224 4.373 -0.149 RESID 27 (H): CA 55.406 55.406 57.365 -1.959 RESID 27 (H): CB 25.552 25.552 26.975 -1.423 RESID 27 (H): H 7.790 7.790 8.078 -0.288 RESID 28 (C): N 115.699 115.699 116.381 -0.682 RESID 28 (C): HA 4.225 4.225 4.777 -0.552 RESID 28 (C): CA 55.394 55.394 59.629 -4.234 RESID 28 (C): CB 39.479 39.479 28.403 11.076 RESID 28 (C): H 8.096 8.096 8.009 0.087 RESID 29 (F): N 115.898 115.898 119.147 -3.249 RESID 29 (F): HA 4.598 4.598 4.883 -0.285 RESID 29 (F): CA 55.053 55.053 57.520 -2.467 RESID 29 (F): CB 37.470 37.470 40.548 -3.078 RESID 29 (F): H 7.682 7.682 7.798 -0.116 RESID 30 (G): N 107.941 107.941 108.017 -0.076 RESID 30 (G): CA 42.894 42.894 46.595 -3.701 RESID 30 (G): H 7.577 7.577 8.673 -1.096 RESID 31 (V): N 115.625 115.625 112.660 2.965 RESID 31 (V): HA 4.048 4.048 4.127 -0.079 RESID 31 (V): CA 58.995 58.995 62.965 -3.970 RESID 31 (V): CB 30.343 30.343 32.100 -1.757 RESID 31 (V): H 7.584 7.584 7.995 -0.411 RESID 32 (K): N 123.707 123.707 120.163 3.544 RESID 32 (K): HA 4.196 4.196 4.154 0.042 RESID 32 (K): CA 53.280 53.280 55.622 -2.342 RESID 32 (K): CB 30.389 30.389 33.312 -2.923 RESID 32 (K): H 8.002 8.002 8.009 -0.007 RESID 33 (H): N 119.228 119.228 117.146 2.082 RESID 33 (H): HA 4.618 4.618 4.748 -0.130 RESID 33 (H): CA 52.353 52.353 55.373 -3.020 RESID 33 (H): CB 26.559 26.559 32.011 -5.452 RESID 33 (H): H 8.205 8.205 8.201 0.004 RESID 34 (S): N 114.324 114.324 115.423 -1.099 RESID 34 (S): HA 4.329 4.329 4.830 -0.501 RESID 34 (S): CA 55.392 55.392 57.573 -2.181 RESID 34 (S): CB 61.072 61.072 64.162 -3.090 RESID 34 (S): H 7.814 7.814 8.625 -0.811 RESID 35 (S): N 117.133 117.133 120.872 -3.739 RESID 35 (S): HA 4.392 4.392 4.509 -0.117 RESID 35 (S): CA 55.618 55.618 59.549 -3.931 RESID 35 (S): CB 61.247 61.247 63.632 -2.385 RESID 35 (S): H 8.185 8.185 8.905 -0.720 RESID 36 (G): N 107.839 107.839 108.278 -0.439 RESID 36 (G): CA 42.423 42.423 44.891 -2.468 RESID 36 (G): H 8.021 8.021 7.672 0.349 RESID 37 (G): N 109.587 109.587 108.153 1.434 RESID 37 (G): CA 42.587 42.587 44.422 -1.835 RESID 37 (G): H 8.159 8.159 8.234 -0.075 RESID 38 (G): N 107.839 107.839 107.685 0.154 RESID 38 (G): CA 42.423 42.423 44.847 -2.424 RESID 38 (G): H 8.047 8.047 8.156 -0.109 RESID 39 (G): N 107.993 107.993 110.287 -2.294 RESID 39 (G): CA 42.543 42.543 45.087 -2.544 RESID 39 (G): H 8.095 8.095 8.193 -0.098 RESID 40 (S): N 116.643 116.643 119.054 -2.411 RESID 40 (S): HA 4.394 4.394 4.842 -0.448 RESID 40 (S): CA 55.388 55.388 56.728 -1.340 RESID 40 (S): CB 61.227 61.227 64.124 -2.897 RESID 40 (S): H 8.079 8.079 8.478 -0.399 RESID 41 (Y): N 120.646 120.646 126.251 -5.605 RESID 41 (Y): HA 4.451 4.451 4.261 0.190 RESID 41 (Y): CA 55.125 55.125 59.618 -4.494 RESID 41 (Y): CB 36.013 36.013 38.050 -2.037 RESID 41 (Y): H 7.854 7.854 9.216 -1.362 RESID 42 (H): N 118.252 118.252 118.377 -0.125 RESID 42 (H): HA 4.607 4.607 3.990 0.617 RESID 42 (H): CA 51.920 51.920 55.410 -3.490 RESID 42 (H): CB 27.108 27.108 29.860 -2.752 RESID 42 (H): H 7.806 7.806 7.570 0.236 N HA C CA CB H RESID 3 (A): 5.590 -0.027 ----- -2.404 -2.895 -0.037 RESID 4 (W): 4.620 -0.446 ----- 4.865 -1.753 0.729 RESID 5 (C): -0.773 -0.570 ----- -3.611 5.919 0.847 RESID 6 (W): -1.453 0.984 ----- -3.196 -3.017 -0.764 RESID 7 (Y): 1.635 0.100 ----- -1.596 -1.179 -0.727 RESID 8 (T): 5.697 -0.440 ----- 0.783 -1.648 -0.520 RESID 9 (L): 1.110 -0.382 ----- -0.832 -4.137 -0.222 RESID 10 (A): 1.170 0.126 ----- -1.143 -1.757 -0.406 RESID 11 (M): -0.652 -0.201 ----- 0.062 -2.373 -0.346 RESID 12 (C): -0.658 -0.026 ----- -2.879 11.323 0.684 RESID 13 (G): -3.001 ----- ----- -2.585 ----- -0.613 RESID 14 (A): 0.031 -0.192 ----- -1.833 -3.056 -0.174 RESID 15 (G): -2.342 ----- ----- -3.678 ----- -0.674 RESID 16 (Y): -0.522 -0.049 ----- -4.141 -3.744 -0.569 RESID 17 (D): 1.556 -0.113 ----- -3.096 -6.977 0.224 RESID 18 (S): 0.306 -0.222 ----- -2.518 5.522 -0.450 RESID 19 (G): 0.543 ----- ----- -1.981 ----- 0.306 RESID 20 (T): 2.192 -0.315 ----- 0.092 -4.372 0.066 RESID 21 (C): -5.349 -0.343 ----- -2.726 7.899 -0.883 RESID 22 (D): 0.172 -0.072 ----- -0.876 -5.820 0.049 RESID 23 (Y): 0.186 -0.322 ----- -2.948 -2.088 0.121 RESID 24 (M): 4.084 -0.179 ----- -2.091 -1.890 0.365 RESID 25 (Y): 0.991 -0.107 ----- -0.414 -2.271 1.354 RESID 26 (S): -0.479 -0.358 ----- 0.476 -2.853 0.501 RESID 27 (H): -0.405 -0.149 ----- -1.959 -1.423 -0.288 RESID 28 (C): -0.682 -0.552 ----- -4.234 11.076 0.087 RESID 29 (F): -3.249 -0.285 ----- -2.467 -3.078 -0.116 RESID 30 (G): -0.076 ----- ----- -3.701 ----- -1.096 RESID 31 (V): 2.965 -0.079 ----- -3.970 -1.757 -0.411 RESID 32 (K): 3.544 0.042 ----- -2.342 -2.923 -0.007 RESID 33 (H): 2.082 -0.130 ----- -3.020 -5.452 0.004 RESID 34 (S): -1.099 -0.501 ----- -2.181 -3.090 -0.811 RESID 35 (S): -3.739 -0.117 ----- -3.931 -2.385 -0.720 RESID 36 (G): -0.439 ----- ----- -2.468 ----- 0.349 RESID 37 (G): 1.434 ----- ----- -1.835 ----- -0.075 RESID 38 (G): 0.154 ----- ----- -2.424 ----- -0.109 RESID 39 (G): -2.294 ----- ----- -2.544 ----- -0.098 RESID 40 (S): -2.411 -0.448 ----- -1.340 -2.897 -0.399 RESID 41 (Y): -5.605 0.190 ----- -4.494 -2.037 -1.362 RESID 42 (H): -0.125 0.617 ----- -3.490 -2.752 0.236 DATA CS_STAT_INFO N RMS: 2.548 ppm Count: 40 Average Difference: -0.118 +/- 2.578 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 49 Average Difference: 0.058 +/- 0.311 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.704 ppm Count: 41 Average Difference: 2.109 +/- 1.713 ppm DATA CS_STAT_INFO CB RMS: 4.504 ppm Count: 33 Average Difference: 1.220 +/- 4.403 ppm DATA CS_STAT_INFO HN RMS: 0.567 ppm Count: 40 Average Difference: 0.149 +/- 0.554 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.135 4.135 4.187 -0.052 RESID 2 (P): CA 60.105 60.105 61.878 -1.773 RESID 2 (P): CB 29.053 29.053 31.688 -2.635 RESID 3 (A): N 124.626 124.626 119.098 5.528 RESID 3 (A): HA 4.172 4.172 4.075 0.097 RESID 3 (A): CA 50.590 50.590 53.120 -2.530 RESID 3 (A): CB 15.910 15.910 18.795 -2.885 RESID 3 (A): H 8.259 8.259 8.295 -0.036 RESID 4 (W): N 117.335 117.335 112.782 4.553 RESID 4 (W): HA 4.269 4.269 4.746 -0.477 RESID 4 (W): CA 59.094 59.094 54.260 4.834 RESID 4 (W): CB 26.242 26.242 27.756 -1.514 RESID 4 (W): H 7.581 7.581 6.827 0.754 RESID 5 (C): N 117.878 117.878 118.703 -0.825 RESID 5 (C): HA 4.204 4.204 4.788 -0.584 RESID 5 (C): CA 55.113 55.113 58.577 -3.464 RESID 5 (C): CB 36.372 36.372 30.209 6.163 RESID 5 (C): H 7.880 7.880 7.133 0.747 RESID 6 (W): N 120.116 120.116 121.570 -1.454 RESID 6 (W): HA 4.379 4.379 3.410 0.969 RESID 6 (W): CA 57.046 57.046 60.452 -3.406 RESID 6 (W): CB 26.548 26.548 29.544 -2.996 RESID 6 (W): H 7.514 7.514 8.371 -0.857 RESID 7 (Y): N 117.617 117.617 114.806 2.811 RESID 7 (Y): HA 4.206 4.206 4.143 0.063 RESID 7 (Y): CA 57.356 57.356 58.693 -1.337 RESID 7 (Y): CB 35.592 35.592 37.223 -1.631 RESID 7 (Y): H 7.758 7.758 8.496 -0.738 RESID 8 (T): N 114.013 114.013 108.225 5.788 RESID 8 (T): HA 3.807 3.807 4.198 -0.391 RESID 8 (T): CA 63.506 63.506 63.237 0.269 RESID 8 (T): CB 65.965 65.965 67.446 -1.481 RESID 8 (T): H 7.843 7.843 8.486 -0.643 RESID 9 (L): N 121.631 121.631 121.273 0.358 RESID 9 (L): HA 3.940 3.940 4.295 -0.355 RESID 9 (L): CA 55.391 55.391 56.328 -0.937 RESID 9 (L): CB 38.675 38.675 42.704 -4.029 RESID 9 (L): H 7.750 7.750 7.957 -0.207 RESID 10 (A): N 120.229 120.229 119.040 1.189 RESID 10 (A): HA 4.005 4.005 3.902 0.103 RESID 10 (A): CA 51.634 51.634 52.788 -1.154 RESID 10 (A): CB 15.558 15.558 17.224 -1.665 RESID 10 (A): H 7.592 7.592 8.097 -0.505 RESID 11 (M): N 114.827 114.827 115.234 -0.407 RESID 11 (M): HA 3.800 3.800 3.707 0.093 RESID 11 (M): CA 55.416 55.416 55.450 -0.034 RESID 11 (M): CB 30.203 30.203 32.407 -2.204 RESID 11 (M): H 7.788 7.788 8.062 -0.274 RESID 12 (C): N 117.096 117.096 117.495 -0.399 RESID 12 (C): HA 4.561 4.561 4.595 -0.034 RESID 12 (C): CA 55.551 55.551 58.306 -2.755 RESID 12 (C): CB 39.733 39.733 28.466 11.267 RESID 12 (C): H 8.155 8.155 7.427 0.728 RESID 13 (G): N 108.467 108.467 111.593 -3.126 RESID 13 (G): CA 43.469 43.469 46.023 -2.554 RESID 13 (G): H 8.112 8.112 8.726 -0.614 RESID 14 (A): N 121.448 121.448 121.364 0.084 RESID 14 (A): HA 4.300 4.300 4.469 -0.169 RESID 14 (A): CA 49.463 49.463 51.472 -2.010 RESID 14 (A): CB 16.347 16.347 19.435 -3.088 RESID 14 (A): H 7.662 7.662 7.918 -0.256 RESID 15 (G): N 104.928 104.928 107.233 -2.305 RESID 15 (G): CA 42.731 42.731 46.267 -3.536 RESID 15 (G): H 7.695 7.695 8.370 -0.675 RESID 16 (Y): N 118.658 118.658 119.373 -0.715 RESID 16 (Y): HA 4.465 4.465 4.434 0.031 RESID 16 (Y): CA 55.219 55.219 59.764 -4.545 RESID 16 (Y): CB 36.059 36.059 39.577 -3.518 RESID 16 (Y): H 7.604 7.604 8.179 -0.575 RESID 17 (D): N 118.647 118.647 116.871 1.776 RESID 17 (D): HA 4.604 4.604 4.786 -0.182 RESID 17 (D): CA 50.298 50.298 53.394 -3.096 RESID 17 (D): CB 36.072 36.072 42.955 -6.883 RESID 17 (D): H 7.919 7.919 7.755 0.164 RESID 18 (S): N 116.466 116.466 116.624 -0.158 RESID 18 (S): HA 4.272 4.272 4.483 -0.211 RESID 18 (S): CA 55.383 55.383 58.328 -2.945 RESID 18 (S): CB 67.330 67.330 61.583 5.747 RESID 18 (S): H 8.039 8.039 8.572 -0.533 RESID 19 (G): N 111.185 111.185 110.234 0.951 RESID 19 (G): CA 44.274 44.274 46.132 -1.858 RESID 19 (G): H 8.331 8.331 8.091 0.240 RESID 20 (T): N 116.439 116.439 113.954 2.485 RESID 20 (T): HA 4.110 4.110 4.441 -0.331 RESID 20 (T): CA 62.430 62.430 62.199 0.231 RESID 20 (T): CB 65.863 65.863 70.277 -4.414 RESID 20 (T): H 7.850 7.850 7.784 0.066 RESID 21 (C): N 119.701 119.701 124.676 -4.975 RESID 21 (C): HA 4.273 4.273 4.642 -0.369 RESID 21 (C): CA 55.364 55.364 58.198 -2.834 RESID 21 (C): CB 38.016 38.016 30.299 7.717 RESID 21 (C): H 8.037 8.037 8.873 -0.836 RESID 22 (D): N 119.085 119.085 118.991 0.094 RESID 22 (D): HA 4.452 4.452 4.563 -0.111 RESID 22 (D): CA 53.927 53.927 54.803 -0.876 RESID 22 (D): CB 35.083 35.083 40.830 -5.747 RESID 22 (D): H 8.447 8.447 8.406 0.041 RESID 23 (Y): N 121.546 121.546 121.396 0.150 RESID 23 (Y): HA 4.125 4.125 4.444 -0.319 RESID 23 (Y): CA 58.305 58.305 61.129 -2.824 RESID 23 (Y): CB 35.723 35.723 37.909 -2.186 RESID 23 (Y): H 8.037 8.037 7.900 0.137 RESID 24 (M): N 120.054 120.054 116.592 3.462 RESID 24 (M): HA 4.123 4.123 4.362 -0.239 RESID 24 (M): CA 56.163 56.163 58.250 -2.087 RESID 24 (M): CB 28.747 28.747 30.540 -1.792 RESID 24 (M): H 8.459 8.459 8.150 0.309 RESID 25 (Y): N 120.358 120.358 120.279 0.079 RESID 25 (Y): HA 4.124 4.124 4.368 -0.244 RESID 25 (Y): CA 59.645 59.645 59.980 -0.335 RESID 25 (Y): CB 35.510 35.510 37.745 -2.235 RESID 25 (Y): H 8.909 8.909 7.577 1.332 RESID 26 (S): N 112.447 112.447 113.088 -0.641 RESID 26 (S): HA 4.124 4.124 4.623 -0.499 RESID 26 (S): CA 58.949 58.949 58.265 0.684 RESID 26 (S): CB 60.889 60.889 62.641 -1.752 RESID 26 (S): H 8.039 8.039 7.484 0.555 RESID 27 (H): N 116.202 116.202 115.400 0.802 RESID 27 (H): HA 4.224 4.224 4.406 -0.182 RESID 27 (H): CA 55.406 55.406 57.242 -1.836 RESID 27 (H): CB 25.552 25.552 26.744 -1.192 RESID 27 (H): H 7.790 7.790 8.325 -0.535 RESID 28 (C): N 115.699 115.699 116.255 -0.556 RESID 28 (C): HA 4.225 4.225 4.829 -0.604 RESID 28 (C): CA 55.394 55.394 59.695 -4.301 RESID 28 (C): CB 39.479 39.479 28.765 10.714 RESID 28 (C): H 8.096 8.096 8.125 -0.029 RESID 29 (F): N 115.898 115.898 119.093 -3.195 RESID 29 (F): HA 4.598 4.598 4.958 -0.360 RESID 29 (F): CA 55.053 55.053 57.846 -2.793 RESID 29 (F): CB 37.470 37.470 40.928 -3.458 RESID 29 (F): H 7.682 7.682 7.832 -0.150 RESID 30 (G): N 107.941 107.941 107.973 -0.032 RESID 30 (G): CA 42.894 42.894 46.211 -3.317 RESID 30 (G): H 7.577 7.577 8.762 -1.185 RESID 31 (V): N 115.625 115.625 112.146 3.479 RESID 31 (V): HA 4.048 4.048 4.244 -0.196 RESID 31 (V): CA 58.995 58.995 62.265 -3.270 RESID 31 (V): CB 30.343 30.343 31.779 -1.436 RESID 31 (V): H 7.584 7.584 8.001 -0.417 RESID 32 (K): N 123.707 123.707 120.507 3.200 RESID 32 (K): HA 4.196 4.196 3.858 0.338 RESID 32 (K): CA 53.280 53.280 56.671 -3.391 RESID 32 (K): CB 30.389 30.389 32.131 -1.742 RESID 32 (K): H 8.002 8.002 7.686 0.316 RESID 33 (H): N 119.228 119.228 121.227 -1.999 RESID 33 (H): HA 4.618 4.618 4.564 0.054 RESID 33 (H): CA 52.353 52.353 55.917 -3.564 RESID 33 (H): CB 26.559 26.559 31.640 -5.081 RESID 33 (H): H 8.205 8.205 7.961 0.244 RESID 34 (S): N 114.324 114.324 116.946 -2.622 RESID 34 (S): HA 4.329 4.329 4.028 0.301 RESID 34 (S): CA 55.392 55.392 58.638 -3.245 RESID 34 (S): CB 61.072 61.072 62.987 -1.915 RESID 34 (S): H 7.814 7.814 8.243 -0.429 RESID 35 (S): N 117.133 117.133 115.020 2.113 RESID 35 (S): HA 4.392 4.392 4.542 -0.150 RESID 35 (S): CA 55.618 55.618 58.464 -2.846 RESID 35 (S): CB 61.247 61.247 64.458 -3.211 RESID 35 (S): H 8.185 8.185 8.137 0.048 RESID 36 (G): N 107.839 107.839 110.454 -2.615 RESID 36 (G): CA 42.423 42.423 45.390 -2.967 RESID 36 (G): H 8.021 8.021 8.461 -0.440 RESID 37 (G): N 109.587 109.587 109.886 -0.299 RESID 37 (G): CA 42.587 42.587 45.755 -3.168 RESID 37 (G): H 8.159 8.159 7.948 0.211 RESID 38 (G): N 107.839 107.839 113.270 -5.431 RESID 38 (G): CA 42.423 42.423 44.517 -2.094 RESID 38 (G): H 8.047 8.047 7.836 0.211 RESID 39 (G): N 107.993 107.993 110.093 -2.100 RESID 39 (G): CA 42.543 42.543 44.926 -2.383 RESID 39 (G): H 8.095 8.095 7.784 0.311 RESID 40 (S): N 116.643 116.643 118.680 -2.037 RESID 40 (S): HA 4.394 4.394 4.475 -0.081 RESID 40 (S): CA 55.388 55.388 59.129 -3.741 RESID 40 (S): CB 61.227 61.227 63.960 -2.733 RESID 40 (S): H 8.079 8.079 8.387 -0.308 RESID 41 (Y): N 120.646 120.646 127.765 -7.119 RESID 41 (Y): HA 4.451 4.451 4.299 0.152 RESID 41 (Y): CA 55.125 55.125 59.136 -4.011 RESID 41 (Y): CB 36.013 36.013 37.654 -1.641 RESID 41 (Y): H 7.854 7.854 8.995 -1.141 RESID 42 (H): N 118.252 118.252 118.292 -0.040 RESID 42 (H): HA 4.607 4.607 3.840 0.767 RESID 42 (H): CA 51.920 51.920 56.381 -4.461 RESID 42 (H): CB 27.108 27.108 29.947 -2.839 RESID 42 (H): H 7.806 7.806 8.342 -0.536 N HA C CA CB H RESID 3 (A): 5.528 0.097 ----- -2.530 -2.885 -0.036 RESID 4 (W): 4.553 -0.477 ----- 4.834 -1.514 0.754 RESID 5 (C): -0.825 -0.584 ----- -3.464 6.163 0.747 RESID 6 (W): -1.454 0.969 ----- -3.406 -2.996 -0.857 RESID 7 (Y): 2.811 0.063 ----- -1.337 -1.631 -0.738 RESID 8 (T): 5.788 -0.391 ----- 0.269 -1.481 -0.643 RESID 9 (L): 0.358 -0.355 ----- -0.937 -4.029 -0.207 RESID 10 (A): 1.189 0.103 ----- -1.154 -1.665 -0.505 RESID 11 (M): -0.407 0.093 ----- -0.034 -2.204 -0.274 RESID 12 (C): -0.399 -0.034 ----- -2.755 11.267 0.728 RESID 13 (G): -3.126 ----- ----- -2.554 ----- -0.614 RESID 14 (A): 0.084 -0.169 ----- -2.010 -3.088 -0.256 RESID 15 (G): -2.305 ----- ----- -3.536 ----- -0.675 RESID 16 (Y): -0.715 0.031 ----- -4.545 -3.518 -0.575 RESID 17 (D): 1.776 -0.182 ----- -3.096 -6.883 0.164 RESID 18 (S): -0.158 -0.211 ----- -2.945 5.747 -0.533 RESID 19 (G): 0.951 ----- ----- -1.858 ----- 0.240 RESID 20 (T): 2.485 -0.331 ----- 0.231 -4.414 0.066 RESID 21 (C): -4.975 -0.369 ----- -2.834 7.717 -0.836 RESID 22 (D): 0.094 -0.111 ----- -0.876 -5.747 0.041 RESID 23 (Y): 0.150 -0.319 ----- -2.824 -2.186 0.137 RESID 24 (M): 3.462 -0.239 ----- -2.087 -1.792 0.309 RESID 25 (Y): 0.079 -0.244 ----- -0.335 -2.235 1.332 RESID 26 (S): -0.641 -0.499 ----- 0.684 -1.752 0.555 RESID 27 (H): 0.802 -0.182 ----- -1.836 -1.192 -0.535 RESID 28 (C): -0.556 -0.604 ----- -4.301 10.714 -0.029 RESID 29 (F): -3.195 -0.360 ----- -2.793 -3.458 -0.150 RESID 30 (G): -0.032 ----- ----- -3.317 ----- -1.185 RESID 31 (V): 3.479 -0.196 ----- -3.270 -1.436 -0.417 RESID 32 (K): 3.200 0.338 ----- -3.391 -1.742 0.316 RESID 33 (H): -1.999 0.054 ----- -3.564 -5.081 0.244 RESID 34 (S): -2.622 0.301 ----- -3.245 -1.915 -0.429 RESID 35 (S): 2.113 -0.150 ----- -2.846 -3.211 0.048 RESID 36 (G): -2.615 ----- ----- -2.967 ----- -0.440 RESID 37 (G): -0.299 ----- ----- -3.168 ----- 0.211 RESID 38 (G): -5.431 ----- ----- -2.094 ----- 0.211 RESID 39 (G): -2.100 ----- ----- -2.383 ----- 0.311 RESID 40 (S): -2.037 -0.081 ----- -3.741 -2.733 -0.308 RESID 41 (Y): -7.119 0.152 ----- -4.011 -1.641 -1.141 RESID 42 (H): -0.040 0.767 ----- -4.461 -2.839 -0.536 DATA CS_STAT_INFO N RMS: 2.761 ppm Count: 40 Average Difference: 0.104 +/- 2.794 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 49 Average Difference: 0.015 +/- 0.313 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.830 ppm Count: 41 Average Difference: 2.250 +/- 1.738 ppm DATA CS_STAT_INFO CB RMS: 4.410 ppm Count: 33 Average Difference: 1.100 +/- 4.337 ppm DATA CS_STAT_INFO HN RMS: 0.559 ppm Count: 40 Average Difference: 0.138 +/- 0.549 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.135 4.135 4.153 -0.018 RESID 2 (P): CA 60.105 60.105 61.936 -1.831 RESID 2 (P): CB 29.053 29.053 31.467 -2.414 RESID 3 (A): N 124.626 124.626 118.974 5.652 RESID 3 (A): HA 4.172 4.172 4.128 0.044 RESID 3 (A): CA 50.590 50.590 52.945 -2.355 RESID 3 (A): CB 15.910 15.910 18.833 -2.923 RESID 3 (A): H 8.259 8.259 8.262 -0.003 RESID 4 (W): N 117.335 117.335 112.996 4.339 RESID 4 (W): HA 4.269 4.269 4.704 -0.435 RESID 4 (W): CA 59.094 59.094 54.112 4.982 RESID 4 (W): CB 26.242 26.242 27.630 -1.388 RESID 4 (W): H 7.581 7.581 6.844 0.737 RESID 5 (C): N 117.878 117.878 118.710 -0.832 RESID 5 (C): HA 4.204 4.204 4.777 -0.573 RESID 5 (C): CA 55.113 55.113 58.536 -3.423 RESID 5 (C): CB 36.372 36.372 30.150 6.222 RESID 5 (C): H 7.880 7.880 7.094 0.786 RESID 6 (W): N 120.116 120.116 121.519 -1.403 RESID 6 (W): HA 4.379 4.379 3.303 1.076 RESID 6 (W): CA 57.046 57.046 60.361 -3.316 RESID 6 (W): CB 26.548 26.548 29.574 -3.026 RESID 6 (W): H 7.514 7.514 8.349 -0.835 RESID 7 (Y): N 117.617 117.617 114.948 2.669 RESID 7 (Y): HA 4.206 4.206 4.136 0.070 RESID 7 (Y): CA 57.356 57.356 58.246 -0.890 RESID 7 (Y): CB 35.592 35.592 37.210 -1.618 RESID 7 (Y): H 7.758 7.758 8.422 -0.664 RESID 8 (T): N 114.013 114.013 106.834 7.179 RESID 8 (T): HA 3.807 3.807 4.220 -0.413 RESID 8 (T): CA 63.506 63.506 63.466 0.040 RESID 8 (T): CB 65.965 65.965 67.304 -1.339 RESID 8 (T): H 7.843 7.843 8.469 -0.626 RESID 9 (L): N 121.631 121.631 121.497 0.134 RESID 9 (L): HA 3.940 3.940 4.327 -0.387 RESID 9 (L): CA 55.391 55.391 56.156 -0.765 RESID 9 (L): CB 38.675 38.675 42.565 -3.890 RESID 9 (L): H 7.750 7.750 7.921 -0.171 RESID 10 (A): N 120.229 120.229 119.033 1.196 RESID 10 (A): HA 4.005 4.005 3.931 0.074 RESID 10 (A): CA 51.634 51.634 52.838 -1.204 RESID 10 (A): CB 15.558 15.558 17.327 -1.769 RESID 10 (A): H 7.592 7.592 8.063 -0.471 RESID 11 (M): N 114.827 114.827 115.124 -0.297 RESID 11 (M): HA 3.800 3.800 3.949 -0.149 RESID 11 (M): CA 55.416 55.416 55.528 -0.112 RESID 11 (M): CB 30.203 30.203 32.318 -2.115 RESID 11 (M): H 7.788 7.788 8.163 -0.375 RESID 12 (C): N 117.096 117.096 117.257 -0.161 RESID 12 (C): HA 4.561 4.561 4.617 -0.056 RESID 12 (C): CA 55.551 55.551 58.555 -3.004 RESID 12 (C): CB 39.733 39.733 28.534 11.199 RESID 12 (C): H 8.155 8.155 7.506 0.649 RESID 13 (G): N 108.467 108.467 111.457 -2.990 RESID 13 (G): CA 43.469 43.469 46.035 -2.566 RESID 13 (G): H 8.112 8.112 8.730 -0.618 RESID 14 (A): N 121.448 121.448 121.392 0.056 RESID 14 (A): HA 4.300 4.300 4.484 -0.184 RESID 14 (A): CA 49.463 49.463 51.343 -1.880 RESID 14 (A): CB 16.347 16.347 19.400 -3.053 RESID 14 (A): H 7.662 7.662 7.845 -0.183 RESID 15 (G): N 104.928 104.928 107.192 -2.264 RESID 15 (G): CA 42.731 42.731 46.405 -3.674 RESID 15 (G): H 7.695 7.695 8.361 -0.666 RESID 16 (Y): N 118.658 118.658 119.387 -0.729 RESID 16 (Y): HA 4.465 4.465 4.518 -0.053 RESID 16 (Y): CA 55.219 55.219 59.421 -4.202 RESID 16 (Y): CB 36.059 36.059 39.817 -3.758 RESID 16 (Y): H 7.604 7.604 8.130 -0.526 RESID 17 (D): N 118.647 118.647 117.351 1.296 RESID 17 (D): HA 4.604 4.604 4.816 -0.212 RESID 17 (D): CA 50.298 50.298 53.259 -2.961 RESID 17 (D): CB 36.072 36.072 43.150 -7.078 RESID 17 (D): H 7.919 7.919 7.854 0.065 RESID 18 (S): N 116.466 116.466 116.238 0.228 RESID 18 (S): HA 4.272 4.272 4.490 -0.218 RESID 18 (S): CA 55.383 55.383 58.264 -2.881 RESID 18 (S): CB 67.330 67.330 61.827 5.503 RESID 18 (S): H 8.039 8.039 8.539 -0.500 RESID 19 (G): N 111.185 111.185 110.485 0.700 RESID 19 (G): CA 44.274 44.274 46.113 -1.839 RESID 19 (G): H 8.331 8.331 7.992 0.339 RESID 20 (T): N 116.439 116.439 113.762 2.677 RESID 20 (T): HA 4.110 4.110 4.476 -0.366 RESID 20 (T): CA 62.430 62.430 62.387 0.043 RESID 20 (T): CB 65.863 65.863 70.191 -4.328 RESID 20 (T): H 7.850 7.850 7.784 0.066 RESID 21 (C): N 119.701 119.701 124.613 -4.912 RESID 21 (C): HA 4.273 4.273 4.632 -0.359 RESID 21 (C): CA 55.364 55.364 57.979 -2.615 RESID 21 (C): CB 38.016 38.016 30.838 7.178 RESID 21 (C): H 8.037 8.037 8.858 -0.821 RESID 22 (D): N 119.085 119.085 118.623 0.462 RESID 22 (D): HA 4.452 4.452 4.570 -0.118 RESID 22 (D): CA 53.927 53.927 54.811 -0.884 RESID 22 (D): CB 35.083 35.083 40.918 -5.835 RESID 22 (D): H 8.447 8.447 8.090 0.357 RESID 23 (Y): N 121.546 121.546 121.215 0.331 RESID 23 (Y): HA 4.125 4.125 4.403 -0.278 RESID 23 (Y): CA 58.305 58.305 60.804 -2.499 RESID 23 (Y): CB 35.723 35.723 37.847 -2.124 RESID 23 (Y): H 8.037 8.037 7.820 0.217 RESID 24 (M): N 120.054 120.054 116.574 3.480 RESID 24 (M): HA 4.123 4.123 4.296 -0.173 RESID 24 (M): CA 56.163 56.163 58.156 -1.992 RESID 24 (M): CB 28.747 28.747 30.441 -1.694 RESID 24 (M): H 8.459 8.459 8.121 0.338 RESID 25 (Y): N 120.358 120.358 120.565 -0.207 RESID 25 (Y): HA 4.124 4.124 4.377 -0.253 RESID 25 (Y): CA 59.645 59.645 59.543 0.102 RESID 25 (Y): CB 35.510 35.510 37.849 -2.339 RESID 25 (Y): H 8.909 8.909 7.586 1.323 RESID 26 (S): N 112.447 112.447 113.618 -1.171 RESID 26 (S): HA 4.124 4.124 4.551 -0.427 RESID 26 (S): CA 58.949 58.949 58.305 0.644 RESID 26 (S): CB 60.889 60.889 63.143 -2.254 RESID 26 (S): H 8.039 8.039 7.511 0.528 RESID 27 (H): N 116.202 116.202 116.296 -0.094 RESID 27 (H): HA 4.224 4.224 4.373 -0.149 RESID 27 (H): CA 55.406 55.406 57.104 -1.698 RESID 27 (H): CB 25.552 25.552 27.995 -2.443 RESID 27 (H): H 7.790 7.790 8.173 -0.383 RESID 28 (C): N 115.699 115.699 116.143 -0.444 RESID 28 (C): HA 4.225 4.225 4.699 -0.474 RESID 28 (C): CA 55.394 55.394 59.715 -4.321 RESID 28 (C): CB 39.479 39.479 28.412 11.067 RESID 28 (C): H 8.096 8.096 8.120 -0.024 RESID 29 (F): N 115.898 115.898 118.980 -3.082 RESID 29 (F): HA 4.598 4.598 4.891 -0.293 RESID 29 (F): CA 55.053 55.053 57.736 -2.683 RESID 29 (F): CB 37.470 37.470 40.823 -3.353 RESID 29 (F): H 7.682 7.682 7.797 -0.115 RESID 30 (G): N 107.941 107.941 107.876 0.065 RESID 30 (G): CA 42.894 42.894 46.554 -3.660 RESID 30 (G): H 7.577 7.577 8.771 -1.194 RESID 31 (V): N 115.625 115.625 114.136 1.489 RESID 31 (V): HA 4.048 4.048 4.229 -0.181 RESID 31 (V): CA 58.995 58.995 62.849 -3.854 RESID 31 (V): CB 30.343 30.343 32.297 -1.954 RESID 31 (V): H 7.584 7.584 8.192 -0.608 RESID 32 (K): N 123.707 123.707 120.303 3.404 RESID 32 (K): HA 4.196 4.196 3.955 0.241 RESID 32 (K): CA 53.280 53.280 56.612 -3.332 RESID 32 (K): CB 30.389 30.389 32.259 -1.870 RESID 32 (K): H 8.002 8.002 7.766 0.236 RESID 33 (H): N 119.228 119.228 119.429 -0.201 RESID 33 (H): HA 4.618 4.618 4.757 -0.139 RESID 33 (H): CA 52.353 52.353 55.608 -3.255 RESID 33 (H): CB 26.559 26.559 32.101 -5.542 RESID 33 (H): H 8.205 8.205 8.568 -0.363 RESID 34 (S): N 114.324 114.324 120.746 -6.422 RESID 34 (S): HA 4.329 4.329 4.530 -0.201 RESID 34 (S): CA 55.392 55.392 57.452 -2.060 RESID 34 (S): CB 61.072 61.072 64.330 -3.258 RESID 34 (S): H 7.814 7.814 8.000 -0.186 RESID 35 (S): N 117.133 117.133 115.568 1.565 RESID 35 (S): HA 4.392 4.392 4.562 -0.170 RESID 35 (S): CA 55.618 55.618 57.770 -2.152 RESID 35 (S): CB 61.247 61.247 63.907 -2.660 RESID 35 (S): H 8.185 8.185 8.321 -0.136 RESID 36 (G): N 107.839 107.839 110.112 -2.273 RESID 36 (G): CA 42.423 42.423 45.795 -3.372 RESID 36 (G): H 8.021 8.021 8.600 -0.579 RESID 37 (G): N 109.587 109.587 105.865 3.722 RESID 37 (G): CA 42.587 42.587 45.158 -2.571 RESID 37 (G): H 8.159 8.159 7.726 0.433 RESID 38 (G): N 107.839 107.839 107.948 -0.109 RESID 38 (G): CA 42.423 42.423 45.176 -2.753 RESID 38 (G): H 8.047 8.047 8.191 -0.144 RESID 39 (G): N 107.993 107.993 108.150 -0.157 RESID 39 (G): CA 42.543 42.543 44.486 -1.943 RESID 39 (G): H 8.095 8.095 7.966 0.129 RESID 40 (S): N 116.643 116.643 116.244 0.399 RESID 40 (S): HA 4.394 4.394 4.673 -0.279 RESID 40 (S): CA 55.388 55.388 57.647 -2.259 RESID 40 (S): CB 61.227 61.227 64.710 -3.483 RESID 40 (S): H 8.079 8.079 8.333 -0.254 RESID 41 (Y): N 120.646 120.646 121.421 -0.775 RESID 41 (Y): HA 4.451 4.451 4.837 -0.386 RESID 41 (Y): CA 55.125 55.125 57.852 -2.728 RESID 41 (Y): CB 36.013 36.013 38.106 -2.093 RESID 41 (Y): H 7.854 7.854 8.123 -0.269 RESID 42 (H): N 118.252 118.252 118.290 -0.038 RESID 42 (H): HA 4.607 4.607 4.636 -0.029 RESID 42 (H): CA 51.920 51.920 55.198 -3.278 RESID 42 (H): CB 27.108 27.108 29.941 -2.833 RESID 42 (H): H 7.806 7.806 8.331 -0.525 N HA C CA CB H RESID 3 (A): 5.652 0.044 ----- -2.355 -2.923 -0.003 RESID 4 (W): 4.339 -0.435 ----- 4.982 -1.388 0.737 RESID 5 (C): -0.832 -0.573 ----- -3.423 6.222 0.786 RESID 6 (W): -1.403 1.076 ----- -3.316 -3.026 -0.835 RESID 7 (Y): 2.669 0.070 ----- -0.890 -1.618 -0.664 RESID 8 (T): 7.179 -0.413 ----- 0.040 -1.339 -0.626 RESID 9 (L): 0.134 -0.387 ----- -0.765 -3.890 -0.171 RESID 10 (A): 1.196 0.074 ----- -1.204 -1.769 -0.471 RESID 11 (M): -0.297 -0.149 ----- -0.112 -2.115 -0.375 RESID 12 (C): -0.161 -0.056 ----- -3.004 11.199 0.649 RESID 13 (G): -2.990 ----- ----- -2.566 ----- -0.618 RESID 14 (A): 0.056 -0.184 ----- -1.880 -3.053 -0.183 RESID 15 (G): -2.264 ----- ----- -3.674 ----- -0.666 RESID 16 (Y): -0.729 -0.053 ----- -4.202 -3.758 -0.526 RESID 17 (D): 1.296 -0.212 ----- -2.961 -7.078 0.065 RESID 18 (S): 0.228 -0.218 ----- -2.881 5.503 -0.500 RESID 19 (G): 0.700 ----- ----- -1.839 ----- 0.339 RESID 20 (T): 2.677 -0.366 ----- 0.043 -4.328 0.066 RESID 21 (C): -4.912 -0.359 ----- -2.615 7.178 -0.821 RESID 22 (D): 0.462 -0.118 ----- -0.884 -5.835 0.357 RESID 23 (Y): 0.331 -0.278 ----- -2.499 -2.124 0.217 RESID 24 (M): 3.480 -0.173 ----- -1.992 -1.694 0.338 RESID 25 (Y): -0.207 -0.253 ----- 0.102 -2.339 1.323 RESID 26 (S): -1.171 -0.427 ----- 0.644 -2.254 0.528 RESID 27 (H): -0.094 -0.149 ----- -1.698 -2.443 -0.383 RESID 28 (C): -0.444 -0.474 ----- -4.321 11.067 -0.024 RESID 29 (F): -3.082 -0.293 ----- -2.683 -3.353 -0.115 RESID 30 (G): 0.065 ----- ----- -3.660 ----- -1.194 RESID 31 (V): 1.489 -0.181 ----- -3.854 -1.954 -0.608 RESID 32 (K): 3.404 0.241 ----- -3.332 -1.870 0.236 RESID 33 (H): -0.201 -0.139 ----- -3.255 -5.542 -0.363 RESID 34 (S): -6.422 -0.201 ----- -2.060 -3.258 -0.186 RESID 35 (S): 1.565 -0.170 ----- -2.152 -2.660 -0.136 RESID 36 (G): -2.273 ----- ----- -3.372 ----- -0.579 RESID 37 (G): 3.722 ----- ----- -2.571 ----- 0.433 RESID 38 (G): -0.109 ----- ----- -2.753 ----- -0.144 RESID 39 (G): -0.157 ----- ----- -1.943 ----- 0.129 RESID 40 (S): 0.399 -0.279 ----- -2.259 -3.483 -0.254 RESID 41 (Y): -0.775 -0.386 ----- -2.728 -2.093 -0.269 RESID 42 (H): -0.038 -0.029 ----- -3.278 -2.833 -0.525 DATA CS_STAT_INFO N RMS: 2.563 ppm Count: 40 Average Difference: -0.312 +/- 2.576 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 49 Average Difference: 0.073 +/- 0.281 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.653 ppm Count: 41 Average Difference: 2.073 +/- 1.675 ppm DATA CS_STAT_INFO CB RMS: 4.481 ppm Count: 33 Average Difference: 1.250 +/- 4.370 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 40 Average Difference: 0.126 +/- 0.520 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.135 4.135 4.163 -0.028 RESID 2 (P): CA 60.105 60.105 61.995 -1.890 RESID 2 (P): CB 29.053 29.053 31.463 -2.410 RESID 3 (A): N 124.626 124.626 120.232 4.394 RESID 3 (A): HA 4.172 4.172 4.122 0.050 RESID 3 (A): CA 50.590 50.590 52.732 -2.142 RESID 3 (A): CB 15.910 15.910 19.029 -3.119 RESID 3 (A): H 8.259 8.259 8.154 0.105 RESID 4 (W): N 117.335 117.335 113.356 3.979 RESID 4 (W): HA 4.269 4.269 4.693 -0.424 RESID 4 (W): CA 59.094 59.094 53.771 5.323 RESID 4 (W): CB 26.242 26.242 27.623 -1.381 RESID 4 (W): H 7.581 7.581 6.833 0.748 RESID 5 (C): N 117.878 117.878 118.732 -0.854 RESID 5 (C): HA 4.204 4.204 4.792 -0.588 RESID 5 (C): CA 55.113 55.113 58.539 -3.426 RESID 5 (C): CB 36.372 36.372 30.196 6.176 RESID 5 (C): H 7.880 7.880 7.105 0.775 RESID 6 (W): N 120.116 120.116 121.499 -1.383 RESID 6 (W): HA 4.379 4.379 3.310 1.069 RESID 6 (W): CA 57.046 57.046 60.385 -3.339 RESID 6 (W): CB 26.548 26.548 29.579 -3.031 RESID 6 (W): H 7.514 7.514 8.329 -0.815 RESID 7 (Y): N 117.617 117.617 114.916 2.701 RESID 7 (Y): HA 4.206 4.206 4.142 0.064 RESID 7 (Y): CA 57.356 57.356 58.267 -0.911 RESID 7 (Y): CB 35.592 35.592 37.211 -1.619 RESID 7 (Y): H 7.758 7.758 8.439 -0.681 RESID 8 (T): N 114.013 114.013 106.839 7.174 RESID 8 (T): HA 3.807 3.807 4.218 -0.411 RESID 8 (T): CA 63.506 63.506 63.466 0.040 RESID 8 (T): CB 65.965 65.965 67.308 -1.344 RESID 8 (T): H 7.843 7.843 8.467 -0.624 RESID 9 (L): N 121.631 121.631 121.539 0.092 RESID 9 (L): HA 3.940 3.940 4.321 -0.381 RESID 9 (L): CA 55.391 55.391 56.225 -0.834 RESID 9 (L): CB 38.675 38.675 42.563 -3.888 RESID 9 (L): H 7.750 7.750 7.951 -0.201 RESID 10 (A): N 120.229 120.229 119.030 1.199 RESID 10 (A): HA 4.005 4.005 3.935 0.070 RESID 10 (A): CA 51.634 51.634 52.816 -1.182 RESID 10 (A): CB 15.558 15.558 17.347 -1.789 RESID 10 (A): H 7.592 7.592 8.086 -0.494 RESID 11 (M): N 114.827 114.827 115.238 -0.411 RESID 11 (M): HA 3.800 3.800 3.910 -0.110 RESID 11 (M): CA 55.416 55.416 55.366 0.050 RESID 11 (M): CB 30.203 30.203 32.401 -2.198 RESID 11 (M): H 7.788 7.788 8.151 -0.363 RESID 12 (C): N 117.096 117.096 117.619 -0.523 RESID 12 (C): HA 4.561 4.561 4.587 -0.026 RESID 12 (C): CA 55.551 55.551 58.449 -2.898 RESID 12 (C): CB 39.733 39.733 28.483 11.250 RESID 12 (C): H 8.155 8.155 7.489 0.666 RESID 13 (G): N 108.467 108.467 111.399 -2.932 RESID 13 (G): CA 43.469 43.469 46.056 -2.587 RESID 13 (G): H 8.112 8.112 8.733 -0.621 RESID 14 (A): N 121.448 121.448 121.394 0.054 RESID 14 (A): HA 4.300 4.300 4.487 -0.187 RESID 14 (A): CA 49.463 49.463 51.301 -1.839 RESID 14 (A): CB 16.347 16.347 19.395 -3.048 RESID 14 (A): H 7.662 7.662 7.838 -0.176 RESID 15 (G): N 104.928 104.928 107.223 -2.295 RESID 15 (G): CA 42.731 42.731 46.390 -3.659 RESID 15 (G): H 7.695 7.695 8.369 -0.674 RESID 16 (Y): N 118.658 118.658 119.322 -0.664 RESID 16 (Y): HA 4.465 4.465 4.506 -0.041 RESID 16 (Y): CA 55.219 55.219 59.498 -4.279 RESID 16 (Y): CB 36.059 36.059 39.765 -3.706 RESID 16 (Y): H 7.604 7.604 8.161 -0.557 RESID 17 (D): N 118.647 118.647 117.134 1.513 RESID 17 (D): HA 4.604 4.604 4.794 -0.190 RESID 17 (D): CA 50.298 50.298 53.343 -3.045 RESID 17 (D): CB 36.072 36.072 42.833 -6.761 RESID 17 (D): H 7.919 7.919 7.777 0.142 RESID 18 (S): N 116.466 116.466 116.577 -0.111 RESID 18 (S): HA 4.272 4.272 4.492 -0.220 RESID 18 (S): CA 55.383 55.383 58.335 -2.952 RESID 18 (S): CB 67.330 67.330 61.722 5.608 RESID 18 (S): H 8.039 8.039 8.557 -0.518 RESID 19 (G): N 111.185 111.185 110.632 0.553 RESID 19 (G): CA 44.274 44.274 46.076 -1.802 RESID 19 (G): H 8.331 8.331 8.021 0.310 RESID 20 (T): N 116.439 116.439 114.304 2.135 RESID 20 (T): HA 4.110 4.110 4.480 -0.370 RESID 20 (T): CA 62.430 62.430 62.634 -0.204 RESID 20 (T): CB 65.863 65.863 70.124 -4.261 RESID 20 (T): H 7.850 7.850 7.822 0.029 RESID 21 (C): N 119.701 119.701 124.694 -4.993 RESID 21 (C): HA 4.273 4.273 4.647 -0.374 RESID 21 (C): CA 55.364 55.364 57.620 -2.256 RESID 21 (C): CB 38.016 38.016 30.564 7.452 RESID 21 (C): H 8.037 8.037 8.716 -0.679 RESID 22 (D): N 119.085 119.085 118.985 0.100 RESID 22 (D): HA 4.452 4.452 4.588 -0.136 RESID 22 (D): CA 53.927 53.927 54.507 -0.580 RESID 22 (D): CB 35.083 35.083 41.088 -6.005 RESID 22 (D): H 8.447 8.447 8.300 0.147 RESID 23 (Y): N 121.546 121.546 121.226 0.320 RESID 23 (Y): HA 4.125 4.125 4.423 -0.298 RESID 23 (Y): CA 58.305 58.305 60.794 -2.489 RESID 23 (Y): CB 35.723 35.723 37.867 -2.144 RESID 23 (Y): H 8.037 8.037 7.820 0.217 RESID 24 (M): N 120.054 120.054 116.619 3.435 RESID 24 (M): HA 4.123 4.123 4.324 -0.201 RESID 24 (M): CA 56.163 56.163 58.207 -2.044 RESID 24 (M): CB 28.747 28.747 30.484 -1.737 RESID 24 (M): H 8.459 8.459 8.138 0.321 RESID 25 (Y): N 120.358 120.358 119.477 0.881 RESID 25 (Y): HA 4.124 4.124 4.346 -0.222 RESID 25 (Y): CA 59.645 59.645 60.054 -0.409 RESID 25 (Y): CB 35.510 35.510 37.730 -2.220 RESID 25 (Y): H 8.909 8.909 7.512 1.397 RESID 26 (S): N 112.447 112.447 112.673 -0.226 RESID 26 (S): HA 4.124 4.124 4.633 -0.509 RESID 26 (S): CA 58.949 58.949 58.228 0.721 RESID 26 (S): CB 60.889 60.889 63.166 -2.277 RESID 26 (S): H 8.039 8.039 7.577 0.462 RESID 27 (H): N 116.202 116.202 115.260 0.942 RESID 27 (H): HA 4.224 4.224 4.411 -0.187 RESID 27 (H): CA 55.406 55.406 57.289 -1.883 RESID 27 (H): CB 25.552 25.552 26.860 -1.308 RESID 27 (H): H 7.790 7.790 8.238 -0.448 RESID 28 (C): N 115.699 115.699 116.249 -0.550 RESID 28 (C): HA 4.225 4.225 4.827 -0.602 RESID 28 (C): CA 55.394 55.394 59.668 -4.274 RESID 28 (C): CB 39.479 39.479 28.722 10.757 RESID 28 (C): H 8.096 8.096 8.103 -0.007 RESID 29 (F): N 115.898 115.898 119.062 -3.164 RESID 29 (F): HA 4.598 4.598 4.891 -0.293 RESID 29 (F): CA 55.053 55.053 57.803 -2.750 RESID 29 (F): CB 37.470 37.470 40.826 -3.356 RESID 29 (F): H 7.682 7.682 7.811 -0.129 RESID 30 (G): N 107.941 107.941 107.572 0.369 RESID 30 (G): CA 42.894 42.894 46.421 -3.527 RESID 30 (G): H 7.577 7.577 8.768 -1.191 RESID 31 (V): N 115.625 115.625 113.790 1.835 RESID 31 (V): HA 4.048 4.048 4.159 -0.111 RESID 31 (V): CA 58.995 58.995 62.376 -3.381 RESID 31 (V): CB 30.343 30.343 31.756 -1.413 RESID 31 (V): H 7.584 7.584 8.019 -0.435 RESID 32 (K): N 123.707 123.707 120.152 3.555 RESID 32 (K): HA 4.196 4.196 3.856 0.340 RESID 32 (K): CA 53.280 53.280 57.056 -3.776 RESID 32 (K): CB 30.389 30.389 31.935 -1.546 RESID 32 (K): H 8.002 8.002 7.698 0.304 RESID 33 (H): N 119.228 119.228 119.151 0.077 RESID 33 (H): HA 4.618 4.618 4.480 0.138 RESID 33 (H): CA 52.353 52.353 55.881 -3.528 RESID 33 (H): CB 26.559 26.559 30.657 -4.098 RESID 33 (H): H 8.205 8.205 8.238 -0.033 RESID 34 (S): N 114.324 114.324 114.798 -0.474 RESID 34 (S): HA 4.329 4.329 4.565 -0.236 RESID 34 (S): CA 55.392 55.392 59.102 -3.711 RESID 34 (S): CB 61.072 61.072 62.298 -1.226 RESID 34 (S): H 7.814 7.814 8.664 -0.850 RESID 35 (S): N 117.133 117.133 116.731 0.402 RESID 35 (S): HA 4.392 4.392 4.431 -0.039 RESID 35 (S): CA 55.618 55.618 59.158 -3.540 RESID 35 (S): CB 61.247 61.247 63.957 -2.710 RESID 35 (S): H 8.185 8.185 8.350 -0.165 RESID 36 (G): N 107.839 107.839 107.607 0.232 RESID 36 (G): CA 42.423 42.423 44.786 -2.363 RESID 36 (G): H 8.021 8.021 8.179 -0.158 RESID 37 (G): N 109.587 109.587 109.185 0.402 RESID 37 (G): CA 42.587 42.587 44.420 -1.833 RESID 37 (G): H 8.159 8.159 8.182 -0.023 RESID 38 (G): N 107.839 107.839 108.920 -1.081 RESID 38 (G): CA 42.423 42.423 46.697 -4.274 RESID 38 (G): H 8.047 8.047 10.319 -2.272 RESID 39 (G): N 107.993 107.993 109.355 -1.362 RESID 39 (G): CA 42.543 42.543 44.938 -2.395 RESID 39 (G): H 8.095 8.095 7.909 0.186 RESID 40 (S): N 116.643 116.643 116.926 -0.283 RESID 40 (S): HA 4.394 4.394 4.331 0.063 RESID 40 (S): CA 55.388 55.388 57.599 -2.211 RESID 40 (S): CB 61.227 61.227 63.778 -2.551 RESID 40 (S): H 8.079 8.079 8.149 -0.070 RESID 41 (Y): N 120.646 120.646 122.310 -1.664 RESID 41 (Y): HA 4.451 4.451 4.767 -0.316 RESID 41 (Y): CA 55.125 55.125 57.434 -2.309 RESID 41 (Y): CB 36.013 36.013 38.256 -2.243 RESID 41 (Y): H 7.854 7.854 7.658 0.196 RESID 42 (H): N 118.252 118.252 117.959 0.293 RESID 42 (H): HA 4.607 4.607 4.712 -0.105 RESID 42 (H): CA 51.920 51.920 56.418 -4.498 RESID 42 (H): CB 27.108 27.108 30.259 -3.151 RESID 42 (H): H 7.806 7.806 7.969 -0.163 N HA C CA CB H RESID 3 (A): 4.394 0.050 ----- -2.142 -3.119 0.105 RESID 4 (W): 3.979 -0.424 ----- 5.323 -1.381 0.748 RESID 5 (C): -0.854 -0.588 ----- -3.426 6.176 0.775 RESID 6 (W): -1.383 1.069 ----- -3.339 -3.031 -0.815 RESID 7 (Y): 2.701 0.064 ----- -0.911 -1.619 -0.681 RESID 8 (T): 7.174 -0.411 ----- 0.040 -1.344 -0.624 RESID 9 (L): 0.092 -0.381 ----- -0.834 -3.888 -0.201 RESID 10 (A): 1.199 0.070 ----- -1.182 -1.789 -0.494 RESID 11 (M): -0.411 -0.110 ----- 0.050 -2.198 -0.363 RESID 12 (C): -0.523 -0.026 ----- -2.898 11.250 0.666 RESID 13 (G): -2.932 ----- ----- -2.587 ----- -0.621 RESID 14 (A): 0.054 -0.187 ----- -1.839 -3.048 -0.176 RESID 15 (G): -2.295 ----- ----- -3.659 ----- -0.674 RESID 16 (Y): -0.664 -0.041 ----- -4.279 -3.706 -0.557 RESID 17 (D): 1.513 -0.190 ----- -3.045 -6.761 0.142 RESID 18 (S): -0.111 -0.220 ----- -2.952 5.608 -0.518 RESID 19 (G): 0.553 ----- ----- -1.802 ----- 0.310 RESID 20 (T): 2.135 -0.370 ----- -0.204 -4.261 0.029 RESID 21 (C): -4.993 -0.374 ----- -2.256 7.452 -0.679 RESID 22 (D): 0.100 -0.136 ----- -0.580 -6.005 0.147 RESID 23 (Y): 0.320 -0.298 ----- -2.489 -2.144 0.217 RESID 24 (M): 3.435 -0.201 ----- -2.044 -1.737 0.321 RESID 25 (Y): 0.881 -0.222 ----- -0.409 -2.220 1.397 RESID 26 (S): -0.226 -0.509 ----- 0.721 -2.277 0.462 RESID 27 (H): 0.942 -0.187 ----- -1.883 -1.308 -0.448 RESID 28 (C): -0.550 -0.602 ----- -4.274 10.757 -0.007 RESID 29 (F): -3.164 -0.293 ----- -2.750 -3.356 -0.129 RESID 30 (G): 0.369 ----- ----- -3.527 ----- -1.191 RESID 31 (V): 1.835 -0.111 ----- -3.381 -1.413 -0.435 RESID 32 (K): 3.555 0.340 ----- -3.776 -1.546 0.304 RESID 33 (H): 0.077 0.138 ----- -3.528 -4.098 -0.033 RESID 34 (S): -0.474 -0.236 ----- -3.711 -1.226 -0.850 RESID 35 (S): 0.402 -0.039 ----- -3.540 -2.710 -0.165 RESID 36 (G): 0.232 ----- ----- -2.363 ----- -0.158 RESID 37 (G): 0.402 ----- ----- -1.833 ----- -0.023 RESID 38 (G): -1.081 ----- ----- -4.274 ----- -2.272 RESID 39 (G): -1.362 ----- ----- -2.395 ----- 0.186 RESID 40 (S): -0.283 0.063 ----- -2.211 -2.551 -0.070 RESID 41 (Y): -1.664 -0.316 ----- -2.309 -2.243 0.196 RESID 42 (H): 0.293 -0.105 ----- -4.498 -3.151 -0.163 DATA CS_STAT_INFO N RMS: 2.188 ppm Count: 40 Average Difference: -0.342 +/- 2.189 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 49 Average Difference: 0.069 +/- 0.299 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.793 ppm Count: 41 Average Difference: 2.168 +/- 1.783 ppm DATA CS_STAT_INFO CB RMS: 4.358 ppm Count: 33 Average Difference: 1.070 +/- 4.290 ppm DATA CS_STAT_INFO HN RMS: 0.630 ppm Count: 40 Average Difference: 0.159 +/- 0.617 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.135 4.135 4.183 -0.048 RESID 2 (P): CA 60.105 60.105 61.928 -1.823 RESID 2 (P): CB 29.053 29.053 31.548 -2.495 RESID 3 (A): N 124.626 124.626 119.309 5.317 RESID 3 (A): HA 4.172 4.172 4.122 0.050 RESID 3 (A): CA 50.590 50.590 53.238 -2.648 RESID 3 (A): CB 15.910 15.910 18.814 -2.904 RESID 3 (A): H 8.259 8.259 8.317 -0.058 RESID 4 (W): N 117.335 117.335 112.899 4.436 RESID 4 (W): HA 4.269 4.269 4.674 -0.405 RESID 4 (W): CA 59.094 59.094 54.041 5.053 RESID 4 (W): CB 26.242 26.242 27.616 -1.374 RESID 4 (W): H 7.581 7.581 6.844 0.737 RESID 5 (C): N 117.878 117.878 118.651 -0.773 RESID 5 (C): HA 4.204 4.204 4.783 -0.579 RESID 5 (C): CA 55.113 55.113 58.677 -3.564 RESID 5 (C): CB 36.372 36.372 30.347 6.025 RESID 5 (C): H 7.880 7.880 7.141 0.739 RESID 6 (W): N 120.116 120.116 121.600 -1.484 RESID 6 (W): HA 4.379 4.379 3.243 1.136 RESID 6 (W): CA 57.046 57.046 60.322 -3.276 RESID 6 (W): CB 26.548 26.548 29.566 -3.018 RESID 6 (W): H 7.514 7.514 8.319 -0.805 RESID 7 (Y): N 117.617 117.617 115.050 2.567 RESID 7 (Y): HA 4.206 4.206 4.136 0.070 RESID 7 (Y): CA 57.356 57.356 58.205 -0.848 RESID 7 (Y): CB 35.592 35.592 37.047 -1.455 RESID 7 (Y): H 7.758 7.758 8.437 -0.679 RESID 8 (T): N 114.013 114.013 106.573 7.440 RESID 8 (T): HA 3.807 3.807 4.248 -0.441 RESID 8 (T): CA 63.506 63.506 63.468 0.038 RESID 8 (T): CB 65.965 65.965 67.296 -1.331 RESID 8 (T): H 7.843 7.843 8.489 -0.646 RESID 9 (L): N 121.631 121.631 121.368 0.263 RESID 9 (L): HA 3.940 3.940 4.281 -0.341 RESID 9 (L): CA 55.391 55.391 56.178 -0.787 RESID 9 (L): CB 38.675 38.675 42.508 -3.833 RESID 9 (L): H 7.750 7.750 7.929 -0.179 RESID 10 (A): N 120.229 120.229 118.897 1.332 RESID 10 (A): HA 4.005 4.005 3.902 0.103 RESID 10 (A): CA 51.634 51.634 52.812 -1.178 RESID 10 (A): CB 15.558 15.558 17.273 -1.716 RESID 10 (A): H 7.592 7.592 8.038 -0.446 RESID 11 (M): N 114.827 114.827 115.170 -0.343 RESID 11 (M): HA 3.800 3.800 3.944 -0.144 RESID 11 (M): CA 55.416 55.416 55.630 -0.214 RESID 11 (M): CB 30.203 30.203 32.402 -2.199 RESID 11 (M): H 7.788 7.788 8.137 -0.349 RESID 12 (C): N 117.096 117.096 117.486 -0.390 RESID 12 (C): HA 4.561 4.561 4.575 -0.014 RESID 12 (C): CA 55.551 55.551 58.500 -2.949 RESID 12 (C): CB 39.733 39.733 28.383 11.350 RESID 12 (C): H 8.155 8.155 7.483 0.672 RESID 13 (G): N 108.467 108.467 111.439 -2.972 RESID 13 (G): CA 43.469 43.469 46.057 -2.588 RESID 13 (G): H 8.112 8.112 8.721 -0.609 RESID 14 (A): N 121.448 121.448 121.418 0.030 RESID 14 (A): HA 4.300 4.300 4.489 -0.189 RESID 14 (A): CA 49.463 49.463 51.260 -1.797 RESID 14 (A): CB 16.347 16.347 19.390 -3.043 RESID 14 (A): H 7.662 7.662 7.825 -0.163 RESID 15 (G): N 104.928 104.928 107.264 -2.336 RESID 15 (G): CA 42.731 42.731 46.411 -3.680 RESID 15 (G): H 7.695 7.695 8.363 -0.668 RESID 16 (Y): N 118.658 118.658 119.170 -0.512 RESID 16 (Y): HA 4.465 4.465 4.517 -0.052 RESID 16 (Y): CA 55.219 55.219 59.302 -4.083 RESID 16 (Y): CB 36.059 36.059 39.854 -3.795 RESID 16 (Y): H 7.604 7.604 8.175 -0.571 RESID 17 (D): N 118.647 118.647 117.113 1.534 RESID 17 (D): HA 4.604 4.604 4.723 -0.119 RESID 17 (D): CA 50.298 50.298 53.397 -3.099 RESID 17 (D): CB 36.072 36.072 43.120 -7.048 RESID 17 (D): H 7.919 7.919 7.724 0.195 RESID 18 (S): N 116.466 116.466 116.178 0.288 RESID 18 (S): HA 4.272 4.272 4.497 -0.225 RESID 18 (S): CA 55.383 55.383 57.907 -2.524 RESID 18 (S): CB 67.330 67.330 61.801 5.529 RESID 18 (S): H 8.039 8.039 8.495 -0.456 RESID 19 (G): N 111.185 111.185 110.676 0.509 RESID 19 (G): CA 44.274 44.274 46.254 -1.980 RESID 19 (G): H 8.331 8.331 8.025 0.306 RESID 20 (T): N 116.439 116.439 114.359 2.080 RESID 20 (T): HA 4.110 4.110 4.423 -0.313 RESID 20 (T): CA 62.430 62.430 62.369 0.061 RESID 20 (T): CB 65.863 65.863 70.245 -4.382 RESID 20 (T): H 7.850 7.850 7.782 0.068 RESID 21 (C): N 119.701 119.701 125.073 -5.372 RESID 21 (C): HA 4.273 4.273 4.624 -0.351 RESID 21 (C): CA 55.364 55.364 58.101 -2.737 RESID 21 (C): CB 38.016 38.016 30.110 7.906 RESID 21 (C): H 8.037 8.037 8.923 -0.886 RESID 22 (D): N 119.085 119.085 118.890 0.195 RESID 22 (D): HA 4.452 4.452 4.520 -0.068 RESID 22 (D): CA 53.927 53.927 54.804 -0.877 RESID 22 (D): CB 35.083 35.083 40.901 -5.818 RESID 22 (D): H 8.447 8.447 8.418 0.029 RESID 23 (Y): N 121.546 121.546 121.206 0.340 RESID 23 (Y): HA 4.125 4.125 4.449 -0.324 RESID 23 (Y): CA 58.305 58.305 61.120 -2.816 RESID 23 (Y): CB 35.723 35.723 37.907 -2.184 RESID 23 (Y): H 8.037 8.037 7.927 0.110 RESID 24 (M): N 120.054 120.054 115.685 4.369 RESID 24 (M): HA 4.123 4.123 4.255 -0.132 RESID 24 (M): CA 56.163 56.163 58.264 -2.101 RESID 24 (M): CB 28.747 28.747 30.680 -1.933 RESID 24 (M): H 8.459 8.459 8.039 0.420 RESID 25 (Y): N 120.358 120.358 119.114 1.244 RESID 25 (Y): HA 4.124 4.124 4.229 -0.105 RESID 25 (Y): CA 59.645 59.645 60.029 -0.383 RESID 25 (Y): CB 35.510 35.510 37.763 -2.253 RESID 25 (Y): H 8.909 8.909 7.491 1.418 RESID 26 (S): N 112.447 112.447 112.843 -0.396 RESID 26 (S): HA 4.124 4.124 4.493 -0.369 RESID 26 (S): CA 58.949 58.949 58.395 0.554 RESID 26 (S): CB 60.889 60.889 63.659 -2.770 RESID 26 (S): H 8.039 8.039 7.510 0.529 RESID 27 (H): N 116.202 116.202 116.521 -0.319 RESID 27 (H): HA 4.224 4.224 4.375 -0.151 RESID 27 (H): CA 55.406 55.406 57.351 -1.945 RESID 27 (H): CB 25.552 25.552 27.021 -1.469 RESID 27 (H): H 7.790 7.790 8.154 -0.364 RESID 28 (C): N 115.699 115.699 116.334 -0.635 RESID 28 (C): HA 4.225 4.225 4.797 -0.572 RESID 28 (C): CA 55.394 55.394 59.651 -4.257 RESID 28 (C): CB 39.479 39.479 28.690 10.789 RESID 28 (C): H 8.096 8.096 8.013 0.083 RESID 29 (F): N 115.898 115.898 119.211 -3.313 RESID 29 (F): HA 4.598 4.598 4.867 -0.269 RESID 29 (F): CA 55.053 55.053 57.470 -2.417 RESID 29 (F): CB 37.470 37.470 40.469 -2.999 RESID 29 (F): H 7.682 7.682 7.770 -0.088 RESID 30 (G): N 107.941 107.941 108.121 -0.180 RESID 30 (G): CA 42.894 42.894 46.584 -3.690 RESID 30 (G): H 7.577 7.577 8.704 -1.127 RESID 31 (V): N 115.625 115.625 112.982 2.643 RESID 31 (V): HA 4.048 4.048 4.104 -0.056 RESID 31 (V): CA 58.995 58.995 62.529 -3.534 RESID 31 (V): CB 30.343 30.343 32.194 -1.851 RESID 31 (V): H 7.584 7.584 7.907 -0.323 RESID 32 (K): N 123.707 123.707 120.102 3.605 RESID 32 (K): HA 4.196 4.196 4.180 0.016 RESID 32 (K): CA 53.280 53.280 55.599 -2.319 RESID 32 (K): CB 30.389 30.389 33.361 -2.972 RESID 32 (K): H 8.002 8.002 7.888 0.114 RESID 33 (H): N 119.228 119.228 117.700 1.528 RESID 33 (H): HA 4.618 4.618 4.684 -0.066 RESID 33 (H): CA 52.353 52.353 55.189 -2.836 RESID 33 (H): CB 26.559 26.559 32.439 -5.880 RESID 33 (H): H 8.205 8.205 8.304 -0.099 RESID 34 (S): N 114.324 114.324 117.587 -3.263 RESID 34 (S): HA 4.329 4.329 4.665 -0.336 RESID 34 (S): CA 55.392 55.392 58.871 -3.479 RESID 34 (S): CB 61.072 61.072 63.872 -2.800 RESID 34 (S): H 7.814 7.814 8.702 -0.888 RESID 35 (S): N 117.133 117.133 120.246 -3.113 RESID 35 (S): HA 4.392 4.392 4.613 -0.221 RESID 35 (S): CA 55.618 55.618 58.215 -2.597 RESID 35 (S): CB 61.247 61.247 64.136 -2.889 RESID 35 (S): H 8.185 8.185 8.398 -0.213 RESID 36 (G): N 107.839 107.839 109.084 -1.245 RESID 36 (G): CA 42.423 42.423 44.843 -2.421 RESID 36 (G): H 8.021 8.021 9.029 -1.008 RESID 37 (G): N 109.587 109.587 108.501 1.086 RESID 37 (G): CA 42.587 42.587 43.990 -1.403 RESID 37 (G): H 8.159 8.159 8.286 -0.127 RESID 38 (G): N 107.839 107.839 110.846 -3.007 RESID 38 (G): CA 42.423 42.423 44.352 -1.929 RESID 38 (G): H 8.047 8.047 8.343 -0.296 RESID 39 (G): N 107.993 107.993 105.189 2.804 RESID 39 (G): CA 42.543 42.543 45.377 -2.834 RESID 39 (G): H 8.095 8.095 8.237 -0.142 RESID 40 (S): N 116.643 116.643 116.615 0.028 RESID 40 (S): HA 4.394 4.394 4.744 -0.350 RESID 40 (S): CA 55.388 55.388 57.607 -2.219 RESID 40 (S): CB 61.227 61.227 63.027 -1.800 RESID 40 (S): H 8.079 8.079 8.478 -0.399 RESID 41 (Y): N 120.646 120.646 120.025 0.621 RESID 41 (Y): HA 4.451 4.451 4.397 0.054 RESID 41 (Y): CA 55.125 55.125 58.765 -3.640 RESID 41 (Y): CB 36.013 36.013 37.178 -1.165 RESID 41 (Y): H 7.854 7.854 8.505 -0.651 RESID 42 (H): N 118.252 118.252 119.308 -1.056 RESID 42 (H): HA 4.607 4.607 3.832 0.775 RESID 42 (H): CA 51.920 51.920 56.472 -4.552 RESID 42 (H): CB 27.108 27.108 29.590 -2.482 RESID 42 (H): H 7.806 7.806 8.229 -0.423 N HA C CA CB H RESID 3 (A): 5.317 0.050 ----- -2.648 -2.904 -0.058 RESID 4 (W): 4.436 -0.405 ----- 5.053 -1.374 0.737 RESID 5 (C): -0.773 -0.579 ----- -3.564 6.025 0.739 RESID 6 (W): -1.484 1.136 ----- -3.276 -3.018 -0.805 RESID 7 (Y): 2.567 0.070 ----- -0.848 -1.455 -0.679 RESID 8 (T): 7.440 -0.441 ----- 0.038 -1.331 -0.646 RESID 9 (L): 0.263 -0.341 ----- -0.787 -3.833 -0.179 RESID 10 (A): 1.332 0.103 ----- -1.178 -1.716 -0.446 RESID 11 (M): -0.343 -0.144 ----- -0.214 -2.199 -0.349 RESID 12 (C): -0.390 -0.014 ----- -2.949 11.350 0.672 RESID 13 (G): -2.972 ----- ----- -2.588 ----- -0.609 RESID 14 (A): 0.030 -0.189 ----- -1.797 -3.043 -0.163 RESID 15 (G): -2.336 ----- ----- -3.680 ----- -0.668 RESID 16 (Y): -0.512 -0.052 ----- -4.083 -3.795 -0.571 RESID 17 (D): 1.534 -0.119 ----- -3.099 -7.048 0.195 RESID 18 (S): 0.288 -0.225 ----- -2.524 5.529 -0.456 RESID 19 (G): 0.509 ----- ----- -1.980 ----- 0.306 RESID 20 (T): 2.080 -0.313 ----- 0.061 -4.382 0.068 RESID 21 (C): -5.372 -0.351 ----- -2.737 7.906 -0.886 RESID 22 (D): 0.195 -0.068 ----- -0.877 -5.818 0.029 RESID 23 (Y): 0.340 -0.324 ----- -2.816 -2.184 0.110 RESID 24 (M): 4.369 -0.132 ----- -2.101 -1.933 0.420 RESID 25 (Y): 1.244 -0.105 ----- -0.383 -2.253 1.418 RESID 26 (S): -0.396 -0.369 ----- 0.554 -2.770 0.529 RESID 27 (H): -0.319 -0.151 ----- -1.945 -1.469 -0.364 RESID 28 (C): -0.635 -0.572 ----- -4.257 10.789 0.083 RESID 29 (F): -3.313 -0.269 ----- -2.417 -2.999 -0.088 RESID 30 (G): -0.180 ----- ----- -3.690 ----- -1.127 RESID 31 (V): 2.643 -0.056 ----- -3.534 -1.851 -0.323 RESID 32 (K): 3.605 0.016 ----- -2.319 -2.972 0.114 RESID 33 (H): 1.528 -0.066 ----- -2.836 -5.880 -0.099 RESID 34 (S): -3.263 -0.336 ----- -3.479 -2.800 -0.888 RESID 35 (S): -3.113 -0.221 ----- -2.597 -2.889 -0.213 RESID 36 (G): -1.245 ----- ----- -2.421 ----- -1.008 RESID 37 (G): 1.086 ----- ----- -1.403 ----- -0.127 RESID 38 (G): -3.007 ----- ----- -1.929 ----- -0.296 RESID 39 (G): 2.804 ----- ----- -2.834 ----- -0.142 RESID 40 (S): 0.028 -0.350 ----- -2.219 -1.800 -0.399 RESID 41 (Y): 0.621 0.054 ----- -3.640 -1.165 -0.651 RESID 42 (H): -1.056 0.775 ----- -4.552 -2.482 -0.423 DATA CS_STAT_INFO N RMS: 2.557 ppm Count: 40 Average Difference: -0.339 +/- 2.567 ppm DATA CS_STAT_INFO HA RMS: 0.346 ppm Count: 49 Average Difference: 0.044 +/- 0.347 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.689 ppm Count: 41 Average Difference: 2.105 +/- 1.694 ppm DATA CS_STAT_INFO CB RMS: 4.469 ppm Count: 33 Average Difference: 1.159 +/- 4.383 ppm DATA CS_STAT_INFO HN RMS: 0.559 ppm Count: 40 Average Difference: 0.181 +/- 0.535 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.135 4.135 4.154 -0.018 RESID 2 (P): CA 60.105 60.105 61.944 -1.839 RESID 2 (P): CB 29.053 29.053 31.449 -2.396 RESID 3 (A): N 124.626 124.626 119.018 5.608 RESID 3 (A): HA 4.172 4.172 4.110 0.062 RESID 3 (A): CA 50.590 50.590 52.968 -2.378 RESID 3 (A): CB 15.910 15.910 18.791 -2.881 RESID 3 (A): H 8.259 8.259 8.274 -0.015 RESID 4 (W): N 117.335 117.335 112.901 4.434 RESID 4 (W): HA 4.269 4.269 4.669 -0.400 RESID 4 (W): CA 59.094 59.094 54.132 4.962 RESID 4 (W): CB 26.242 26.242 27.640 -1.397 RESID 4 (W): H 7.581 7.581 6.825 0.756 RESID 5 (C): N 117.878 117.878 118.731 -0.853 RESID 5 (C): HA 4.204 4.204 4.761 -0.557 RESID 5 (C): CA 55.113 55.113 58.523 -3.410 RESID 5 (C): CB 36.372 36.372 30.162 6.210 RESID 5 (C): H 7.880 7.880 7.080 0.800 RESID 6 (W): N 120.116 120.116 121.519 -1.403 RESID 6 (W): HA 4.379 4.379 3.230 1.149 RESID 6 (W): CA 57.046 57.046 60.259 -3.213 RESID 6 (W): CB 26.548 26.548 29.579 -3.031 RESID 6 (W): H 7.514 7.514 8.288 -0.774 RESID 7 (Y): N 117.617 117.617 115.772 1.845 RESID 7 (Y): HA 4.206 4.206 4.115 0.091 RESID 7 (Y): CA 57.356 57.356 58.537 -1.181 RESID 7 (Y): CB 35.592 35.592 36.908 -1.316 RESID 7 (Y): H 7.758 7.758 8.372 -0.614 RESID 8 (T): N 114.013 114.013 106.386 7.627 RESID 8 (T): HA 3.807 3.807 4.237 -0.430 RESID 8 (T): CA 63.506 63.506 62.879 0.627 RESID 8 (T): CB 65.965 65.965 67.611 -1.646 RESID 8 (T): H 7.843 7.843 8.357 -0.514 RESID 9 (L): N 121.631 121.631 121.213 0.418 RESID 9 (L): HA 3.940 3.940 4.323 -0.383 RESID 9 (L): CA 55.391 55.391 56.431 -1.040 RESID 9 (L): CB 38.675 38.675 42.791 -4.116 RESID 9 (L): H 7.750 7.750 8.019 -0.269 RESID 10 (A): N 120.229 120.229 118.961 1.268 RESID 10 (A): HA 4.005 4.005 3.934 0.071 RESID 10 (A): CA 51.634 51.634 52.891 -1.257 RESID 10 (A): CB 15.558 15.558 17.562 -2.005 RESID 10 (A): H 7.592 7.592 8.042 -0.450 RESID 11 (M): N 114.827 114.827 115.279 -0.452 RESID 11 (M): HA 3.800 3.800 4.107 -0.307 RESID 11 (M): CA 55.416 55.416 55.342 0.075 RESID 11 (M): CB 30.203 30.203 31.822 -1.619 RESID 11 (M): H 7.788 7.788 8.255 -0.467 RESID 12 (C): N 117.096 117.096 118.505 -1.409 RESID 12 (C): HA 4.561 4.561 4.586 -0.025 RESID 12 (C): CA 55.551 55.551 59.013 -3.462 RESID 12 (C): CB 39.733 39.733 28.253 11.480 RESID 12 (C): H 8.155 8.155 7.606 0.549 RESID 13 (G): N 108.467 108.467 111.449 -2.982 RESID 13 (G): CA 43.469 43.469 46.049 -2.580 RESID 13 (G): H 8.112 8.112 8.729 -0.617 RESID 14 (A): N 121.448 121.448 121.438 0.010 RESID 14 (A): HA 4.300 4.300 4.507 -0.207 RESID 14 (A): CA 49.463 49.463 51.262 -1.799 RESID 14 (A): CB 16.347 16.347 19.416 -3.069 RESID 14 (A): H 7.662 7.662 7.844 -0.182 RESID 15 (G): N 104.928 104.928 107.323 -2.395 RESID 15 (G): CA 42.731 42.731 46.447 -3.716 RESID 15 (G): H 7.695 7.695 8.367 -0.672 RESID 16 (Y): N 118.658 118.658 119.152 -0.494 RESID 16 (Y): HA 4.465 4.465 4.523 -0.058 RESID 16 (Y): CA 55.219 55.219 59.280 -4.061 RESID 16 (Y): CB 36.059 36.059 39.885 -3.826 RESID 16 (Y): H 7.604 7.604 8.194 -0.590 RESID 17 (D): N 118.647 118.647 117.278 1.369 RESID 17 (D): HA 4.604 4.604 4.801 -0.197 RESID 17 (D): CA 50.298 50.298 53.355 -3.057 RESID 17 (D): CB 36.072 36.072 43.030 -6.958 RESID 17 (D): H 7.919 7.919 7.794 0.125 RESID 18 (S): N 116.466 116.466 116.539 -0.073 RESID 18 (S): HA 4.272 4.272 4.493 -0.221 RESID 18 (S): CA 55.383 55.383 58.352 -2.969 RESID 18 (S): CB 67.330 67.330 61.732 5.598 RESID 18 (S): H 8.039 8.039 8.566 -0.527 RESID 19 (G): N 111.185 111.185 110.165 1.020 RESID 19 (G): CA 44.274 44.274 46.149 -1.875 RESID 19 (G): H 8.331 8.331 8.068 0.263 RESID 20 (T): N 116.439 116.439 113.971 2.468 RESID 20 (T): HA 4.110 4.110 4.432 -0.322 RESID 20 (T): CA 62.430 62.430 62.189 0.241 RESID 20 (T): CB 65.863 65.863 70.230 -4.367 RESID 20 (T): H 7.850 7.850 7.768 0.082 RESID 21 (C): N 119.701 119.701 124.975 -5.274 RESID 21 (C): HA 4.273 4.273 4.622 -0.349 RESID 21 (C): CA 55.364 55.364 58.146 -2.782 RESID 21 (C): CB 38.016 38.016 30.137 7.879 RESID 21 (C): H 8.037 8.037 8.890 -0.853 RESID 22 (D): N 119.085 119.085 118.444 0.641 RESID 22 (D): HA 4.452 4.452 4.575 -0.123 RESID 22 (D): CA 53.927 53.927 54.845 -0.918 RESID 22 (D): CB 35.083 35.083 40.836 -5.753 RESID 22 (D): H 8.447 8.447 8.089 0.358 RESID 23 (Y): N 121.546 121.546 121.244 0.302 RESID 23 (Y): HA 4.125 4.125 4.411 -0.286 RESID 23 (Y): CA 58.305 58.305 60.788 -2.483 RESID 23 (Y): CB 35.723 35.723 37.910 -2.187 RESID 23 (Y): H 8.037 8.037 7.839 0.198 RESID 24 (M): N 120.054 120.054 116.583 3.471 RESID 24 (M): HA 4.123 4.123 4.302 -0.179 RESID 24 (M): CA 56.163 56.163 58.133 -1.970 RESID 24 (M): CB 28.747 28.747 30.464 -1.717 RESID 24 (M): H 8.459 8.459 8.130 0.329 RESID 25 (Y): N 120.358 120.358 120.052 0.306 RESID 25 (Y): HA 4.124 4.124 4.273 -0.149 RESID 25 (Y): CA 59.645 59.645 60.115 -0.470 RESID 25 (Y): CB 35.510 35.510 37.637 -2.127 RESID 25 (Y): H 8.909 8.909 7.475 1.434 RESID 26 (S): N 112.447 112.447 112.013 0.434 RESID 26 (S): HA 4.124 4.124 4.498 -0.374 RESID 26 (S): CA 58.949 58.949 58.351 0.598 RESID 26 (S): CB 60.889 60.889 63.199 -2.310 RESID 26 (S): H 8.039 8.039 7.463 0.576 RESID 27 (H): N 116.202 116.202 116.678 -0.476 RESID 27 (H): HA 4.224 4.224 4.381 -0.157 RESID 27 (H): CA 55.406 55.406 57.089 -1.683 RESID 27 (H): CB 25.552 25.552 27.787 -2.235 RESID 27 (H): H 7.790 7.790 7.924 -0.134 RESID 28 (C): N 115.699 115.699 116.434 -0.735 RESID 28 (C): HA 4.225 4.225 4.701 -0.476 RESID 28 (C): CA 55.394 55.394 59.602 -4.208 RESID 28 (C): CB 39.479 39.479 28.333 11.146 RESID 28 (C): H 8.096 8.096 8.096 0.000 RESID 29 (F): N 115.898 115.898 119.123 -3.225 RESID 29 (F): HA 4.598 4.598 4.827 -0.229 RESID 29 (F): CA 55.053 55.053 57.512 -2.459 RESID 29 (F): CB 37.470 37.470 40.503 -3.033 RESID 29 (F): H 7.682 7.682 7.818 -0.136 RESID 30 (G): N 107.941 107.941 108.050 -0.109 RESID 30 (G): CA 42.894 42.894 46.739 -3.845 RESID 30 (G): H 7.577 7.577 8.760 -1.183 RESID 31 (V): N 115.625 115.625 114.645 0.980 RESID 31 (V): HA 4.048 4.048 4.304 -0.256 RESID 31 (V): CA 58.995 58.995 62.596 -3.601 RESID 31 (V): CB 30.343 30.343 32.090 -1.748 RESID 31 (V): H 7.584 7.584 8.222 -0.638 RESID 32 (K): N 123.707 123.707 119.593 4.114 RESID 32 (K): HA 4.196 4.196 4.349 -0.153 RESID 32 (K): CA 53.280 53.280 55.279 -1.998 RESID 32 (K): CB 30.389 30.389 33.273 -2.884 RESID 32 (K): H 8.002 8.002 8.161 -0.159 RESID 33 (H): N 119.228 119.228 118.212 1.016 RESID 33 (H): HA 4.618 4.618 4.883 -0.265 RESID 33 (H): CA 52.353 52.353 54.918 -2.565 RESID 33 (H): CB 26.559 26.559 31.082 -4.523 RESID 33 (H): H 8.205 8.205 8.190 0.015 RESID 34 (S): N 114.324 114.324 119.297 -4.973 RESID 34 (S): HA 4.329 4.329 4.320 0.009 RESID 34 (S): CA 55.392 55.392 57.532 -2.140 RESID 34 (S): CB 61.072 61.072 63.919 -2.847 RESID 34 (S): H 7.814 7.814 8.550 -0.736 RESID 35 (S): N 117.133 117.133 116.693 0.440 RESID 35 (S): HA 4.392 4.392 4.466 -0.074 RESID 35 (S): CA 55.618 55.618 59.655 -4.037 RESID 35 (S): CB 61.247 61.247 63.344 -2.098 RESID 35 (S): H 8.185 8.185 8.611 -0.426 RESID 36 (G): N 107.839 107.839 109.139 -1.300 RESID 36 (G): CA 42.423 42.423 44.834 -2.411 RESID 36 (G): H 8.021 8.021 7.772 0.249 RESID 37 (G): N 109.587 109.587 104.359 5.228 RESID 37 (G): CA 42.587 42.587 44.884 -2.297 RESID 37 (G): H 8.159 8.159 8.094 0.065 RESID 38 (G): N 107.839 107.839 108.166 -0.327 RESID 38 (G): CA 42.423 42.423 45.339 -2.916 RESID 38 (G): H 8.047 8.047 8.245 -0.198 RESID 39 (G): N 107.993 107.993 108.506 -0.513 RESID 39 (G): CA 42.543 42.543 45.173 -2.630 RESID 39 (G): H 8.095 8.095 8.122 -0.027 RESID 40 (S): N 116.643 116.643 114.395 2.248 RESID 40 (S): HA 4.394 4.394 4.824 -0.430 RESID 40 (S): CA 55.388 55.388 57.316 -1.929 RESID 40 (S): CB 61.227 61.227 65.006 -3.779 RESID 40 (S): H 8.079 8.079 8.284 -0.205 RESID 41 (Y): N 120.646 120.646 123.831 -3.185 RESID 41 (Y): HA 4.451 4.451 4.408 0.043 RESID 41 (Y): CA 55.125 55.125 59.615 -4.490 RESID 41 (Y): CB 36.013 36.013 37.739 -1.726 RESID 41 (Y): H 7.854 7.854 8.737 -0.883 RESID 42 (H): N 118.252 118.252 120.104 -1.852 RESID 42 (H): HA 4.607 4.607 4.688 -0.081 RESID 42 (H): CA 51.920 51.920 54.485 -2.565 RESID 42 (H): CB 27.108 27.108 29.002 -1.894 RESID 42 (H): H 7.806 7.806 7.768 0.038 N HA C CA CB H RESID 3 (A): 5.608 0.062 ----- -2.378 -2.881 -0.015 RESID 4 (W): 4.434 -0.400 ----- 4.962 -1.397 0.756 RESID 5 (C): -0.853 -0.557 ----- -3.410 6.210 0.800 RESID 6 (W): -1.403 1.149 ----- -3.213 -3.031 -0.774 RESID 7 (Y): 1.845 0.091 ----- -1.181 -1.316 -0.614 RESID 8 (T): 7.627 -0.430 ----- 0.627 -1.646 -0.514 RESID 9 (L): 0.418 -0.383 ----- -1.040 -4.116 -0.269 RESID 10 (A): 1.268 0.071 ----- -1.257 -2.005 -0.450 RESID 11 (M): -0.452 -0.307 ----- 0.075 -1.619 -0.467 RESID 12 (C): -1.409 -0.025 ----- -3.462 11.480 0.549 RESID 13 (G): -2.982 ----- ----- -2.580 ----- -0.617 RESID 14 (A): 0.010 -0.207 ----- -1.799 -3.069 -0.182 RESID 15 (G): -2.395 ----- ----- -3.716 ----- -0.672 RESID 16 (Y): -0.494 -0.058 ----- -4.061 -3.826 -0.590 RESID 17 (D): 1.369 -0.197 ----- -3.057 -6.958 0.125 RESID 18 (S): -0.073 -0.221 ----- -2.969 5.598 -0.527 RESID 19 (G): 1.020 ----- ----- -1.875 ----- 0.263 RESID 20 (T): 2.468 -0.322 ----- 0.241 -4.367 0.082 RESID 21 (C): -5.274 -0.349 ----- -2.782 7.879 -0.853 RESID 22 (D): 0.641 -0.123 ----- -0.918 -5.753 0.358 RESID 23 (Y): 0.302 -0.286 ----- -2.483 -2.187 0.198 RESID 24 (M): 3.471 -0.179 ----- -1.970 -1.717 0.329 RESID 25 (Y): 0.306 -0.149 ----- -0.470 -2.127 1.434 RESID 26 (S): 0.434 -0.374 ----- 0.598 -2.310 0.576 RESID 27 (H): -0.476 -0.157 ----- -1.683 -2.235 -0.134 RESID 28 (C): -0.735 -0.476 ----- -4.208 11.146 0.000 RESID 29 (F): -3.225 -0.229 ----- -2.459 -3.033 -0.136 RESID 30 (G): -0.109 ----- ----- -3.845 ----- -1.183 RESID 31 (V): 0.980 -0.256 ----- -3.601 -1.748 -0.638 RESID 32 (K): 4.114 -0.153 ----- -1.998 -2.884 -0.159 RESID 33 (H): 1.016 -0.265 ----- -2.565 -4.523 0.015 RESID 34 (S): -4.973 0.009 ----- -2.140 -2.847 -0.736 RESID 35 (S): 0.440 -0.074 ----- -4.037 -2.098 -0.426 RESID 36 (G): -1.300 ----- ----- -2.411 ----- 0.249 RESID 37 (G): 5.228 ----- ----- -2.297 ----- 0.065 RESID 38 (G): -0.327 ----- ----- -2.916 ----- -0.198 RESID 39 (G): -0.513 ----- ----- -2.630 ----- -0.027 RESID 40 (S): 2.248 -0.430 ----- -1.929 -3.779 -0.205 RESID 41 (Y): -3.185 0.043 ----- -4.490 -1.726 -0.883 RESID 42 (H): -1.852 -0.081 ----- -2.565 -1.894 0.038 DATA CS_STAT_INFO N RMS: 2.678 ppm Count: 40 Average Difference: -0.330 +/- 2.692 ppm DATA CS_STAT_INFO HA RMS: 0.297 ppm Count: 49 Average Difference: 0.085 +/- 0.287 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.687 ppm Count: 41 Average Difference: 2.091 +/- 1.708 ppm DATA CS_STAT_INFO CB RMS: 4.482 ppm Count: 33 Average Difference: 1.126 +/- 4.405 ppm DATA CS_STAT_INFO HN RMS: 0.542 ppm Count: 40 Average Difference: 0.136 +/- 0.531 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.135 4.135 4.137 -0.002 RESID 2 (P): CA 60.105 60.105 61.983 -1.879 RESID 2 (P): CB 29.053 29.053 31.429 -2.376 RESID 3 (A): N 124.626 124.626 118.978 5.648 RESID 3 (A): HA 4.172 4.172 4.184 -0.012 RESID 3 (A): CA 50.590 50.590 52.937 -2.347 RESID 3 (A): CB 15.910 15.910 18.819 -2.909 RESID 3 (A): H 8.259 8.259 8.267 -0.008 RESID 4 (W): N 117.335 117.335 112.958 4.377 RESID 4 (W): HA 4.269 4.269 4.770 -0.501 RESID 4 (W): CA 59.094 59.094 54.369 4.725 RESID 4 (W): CB 26.242 26.242 27.562 -1.320 RESID 4 (W): H 7.581 7.581 6.738 0.843 RESID 5 (C): N 117.878 117.878 118.652 -0.774 RESID 5 (C): HA 4.204 4.204 4.782 -0.578 RESID 5 (C): CA 55.113 55.113 58.528 -3.415 RESID 5 (C): CB 36.372 36.372 30.245 6.127 RESID 5 (C): H 7.880 7.880 7.074 0.805 RESID 6 (W): N 120.116 120.116 121.588 -1.472 RESID 6 (W): HA 4.379 4.379 3.417 0.962 RESID 6 (W): CA 57.046 57.046 60.310 -3.264 RESID 6 (W): CB 26.548 26.548 29.577 -3.029 RESID 6 (W): H 7.514 7.514 8.310 -0.796 RESID 7 (Y): N 117.617 117.617 115.348 2.269 RESID 7 (Y): HA 4.206 4.206 4.113 0.093 RESID 7 (Y): CA 57.356 57.356 58.774 -1.418 RESID 7 (Y): CB 35.592 35.592 37.154 -1.562 RESID 7 (Y): H 7.758 7.758 8.529 -0.771 RESID 8 (T): N 114.013 114.013 108.304 5.709 RESID 8 (T): HA 3.807 3.807 4.273 -0.466 RESID 8 (T): CA 63.506 63.506 63.308 0.198 RESID 8 (T): CB 65.965 65.965 67.266 -1.301 RESID 8 (T): H 7.843 7.843 8.464 -0.621 RESID 9 (L): N 121.631 121.631 120.471 1.160 RESID 9 (L): HA 3.940 3.940 4.327 -0.387 RESID 9 (L): CA 55.391 55.391 56.081 -0.690 RESID 9 (L): CB 38.675 38.675 42.649 -3.974 RESID 9 (L): H 7.750 7.750 7.989 -0.239 RESID 10 (A): N 120.229 120.229 119.155 1.074 RESID 10 (A): HA 4.005 4.005 3.918 0.087 RESID 10 (A): CA 51.634 51.634 52.825 -1.191 RESID 10 (A): CB 15.558 15.558 17.555 -1.998 RESID 10 (A): H 7.592 7.592 7.999 -0.407 RESID 11 (M): N 114.827 114.827 115.644 -0.817 RESID 11 (M): HA 3.800 3.800 4.142 -0.342 RESID 11 (M): CA 55.416 55.416 55.134 0.282 RESID 11 (M): CB 30.203 30.203 32.068 -1.865 RESID 11 (M): H 7.788 7.788 8.232 -0.444 RESID 12 (C): N 117.096 117.096 118.699 -1.603 RESID 12 (C): HA 4.561 4.561 4.590 -0.029 RESID 12 (C): CA 55.551 55.551 59.002 -3.451 RESID 12 (C): CB 39.733 39.733 28.230 11.503 RESID 12 (C): H 8.155 8.155 7.600 0.555 RESID 13 (G): N 108.467 108.467 111.397 -2.930 RESID 13 (G): CA 43.469 43.469 46.053 -2.584 RESID 13 (G): H 8.112 8.112 8.738 -0.626 RESID 14 (A): N 121.448 121.448 121.428 0.020 RESID 14 (A): HA 4.300 4.300 4.511 -0.211 RESID 14 (A): CA 49.463 49.463 51.256 -1.793 RESID 14 (A): CB 16.347 16.347 19.410 -3.063 RESID 14 (A): H 7.662 7.662 7.850 -0.188 RESID 15 (G): N 104.928 104.928 107.326 -2.398 RESID 15 (G): CA 42.731 42.731 46.451 -3.720 RESID 15 (G): H 7.695 7.695 8.371 -0.676 RESID 16 (Y): N 118.658 118.658 119.199 -0.541 RESID 16 (Y): HA 4.465 4.465 4.509 -0.044 RESID 16 (Y): CA 55.219 55.219 59.404 -4.184 RESID 16 (Y): CB 36.059 36.059 39.791 -3.732 RESID 16 (Y): H 7.604 7.604 8.204 -0.600 RESID 17 (D): N 118.647 118.647 117.027 1.620 RESID 17 (D): HA 4.604 4.604 4.724 -0.120 RESID 17 (D): CA 50.298 50.298 53.413 -3.115 RESID 17 (D): CB 36.072 36.072 43.020 -6.948 RESID 17 (D): H 7.919 7.919 7.709 0.210 RESID 18 (S): N 116.466 116.466 116.190 0.276 RESID 18 (S): HA 4.272 4.272 4.500 -0.229 RESID 18 (S): CA 55.383 55.383 57.874 -2.491 RESID 18 (S): CB 67.330 67.330 61.774 5.556 RESID 18 (S): H 8.039 8.039 8.481 -0.442 RESID 19 (G): N 111.185 111.185 110.850 0.335 RESID 19 (G): CA 44.274 44.274 46.280 -2.006 RESID 19 (G): H 8.331 8.331 8.035 0.296 RESID 20 (T): N 116.439 116.439 114.263 2.176 RESID 20 (T): HA 4.110 4.110 4.445 -0.335 RESID 20 (T): CA 62.430 62.430 62.320 0.110 RESID 20 (T): CB 65.863 65.863 70.246 -4.383 RESID 20 (T): H 7.850 7.850 7.781 0.069 RESID 21 (C): N 119.701 119.701 125.090 -5.389 RESID 21 (C): HA 4.273 4.273 4.619 -0.346 RESID 21 (C): CA 55.364 55.364 58.071 -2.707 RESID 21 (C): CB 38.016 38.016 30.022 7.994 RESID 21 (C): H 8.037 8.037 8.942 -0.905 RESID 22 (D): N 119.085 119.085 118.506 0.579 RESID 22 (D): HA 4.452 4.452 4.600 -0.148 RESID 22 (D): CA 53.927 53.927 54.796 -0.869 RESID 22 (D): CB 35.083 35.083 40.898 -5.815 RESID 22 (D): H 8.447 8.447 8.064 0.383 RESID 23 (Y): N 121.546 121.546 121.140 0.406 RESID 23 (Y): HA 4.125 4.125 4.423 -0.298 RESID 23 (Y): CA 58.305 58.305 60.751 -2.446 RESID 23 (Y): CB 35.723 35.723 37.848 -2.125 RESID 23 (Y): H 8.037 8.037 7.786 0.251 RESID 24 (M): N 120.054 120.054 116.673 3.381 RESID 24 (M): HA 4.123 4.123 4.319 -0.196 RESID 24 (M): CA 56.163 56.163 58.228 -2.065 RESID 24 (M): CB 28.747 28.747 30.485 -1.738 RESID 24 (M): H 8.459 8.459 8.118 0.341 RESID 25 (Y): N 120.358 120.358 119.670 0.688 RESID 25 (Y): HA 4.124 4.124 4.365 -0.241 RESID 25 (Y): CA 59.645 59.645 59.649 -0.004 RESID 25 (Y): CB 35.510 35.510 37.694 -2.184 RESID 25 (Y): H 8.909 8.909 7.553 1.356 RESID 26 (S): N 112.447 112.447 113.283 -0.836 RESID 26 (S): HA 4.124 4.124 4.583 -0.459 RESID 26 (S): CA 58.949 58.949 57.999 0.950 RESID 26 (S): CB 60.889 60.889 62.718 -1.829 RESID 26 (S): H 8.039 8.039 7.580 0.459 RESID 27 (H): N 116.202 116.202 116.223 -0.021 RESID 27 (H): HA 4.224 4.224 4.353 -0.129 RESID 27 (H): CA 55.406 55.406 57.034 -1.628 RESID 27 (H): CB 25.552 25.552 27.927 -2.375 RESID 27 (H): H 7.790 7.790 8.126 -0.336 RESID 28 (C): N 115.699 115.699 116.193 -0.494 RESID 28 (C): HA 4.225 4.225 4.718 -0.493 RESID 28 (C): CA 55.394 55.394 59.623 -4.229 RESID 28 (C): CB 39.479 39.479 28.577 10.902 RESID 28 (C): H 8.096 8.096 8.140 -0.044 RESID 29 (F): N 115.898 115.898 118.929 -3.031 RESID 29 (F): HA 4.598 4.598 4.921 -0.323 RESID 29 (F): CA 55.053 55.053 57.725 -2.672 RESID 29 (F): CB 37.470 37.470 40.862 -3.392 RESID 29 (F): H 7.682 7.682 7.809 -0.127 RESID 30 (G): N 107.941 107.941 108.015 -0.074 RESID 30 (G): CA 42.894 42.894 46.456 -3.562 RESID 30 (G): H 7.577 7.577 8.836 -1.259 RESID 31 (V): N 115.625 115.625 112.066 3.559 RESID 31 (V): HA 4.048 4.048 4.213 -0.165 RESID 31 (V): CA 58.995 58.995 62.283 -3.288 RESID 31 (V): CB 30.343 30.343 32.069 -1.726 RESID 31 (V): H 7.584 7.584 7.900 -0.316 RESID 32 (K): N 123.707 123.707 120.246 3.461 RESID 32 (K): HA 4.196 4.196 3.721 0.475 RESID 32 (K): CA 53.280 53.280 56.795 -3.515 RESID 32 (K): CB 30.389 30.389 32.098 -1.709 RESID 32 (K): H 8.002 8.002 7.861 0.141 RESID 33 (H): N 119.228 119.228 120.635 -1.407 RESID 33 (H): HA 4.618 4.618 4.637 -0.019 RESID 33 (H): CA 52.353 52.353 56.985 -4.632 RESID 33 (H): CB 26.559 26.559 30.581 -4.022 RESID 33 (H): H 8.205 8.205 8.501 -0.296 RESID 34 (S): N 114.324 114.324 113.141 1.183 RESID 34 (S): HA 4.329 4.329 4.398 -0.069 RESID 34 (S): CA 55.392 55.392 58.987 -3.595 RESID 34 (S): CB 61.072 61.072 62.508 -1.436 RESID 34 (S): H 7.814 7.814 8.926 -1.112 RESID 35 (S): N 117.133 117.133 116.140 0.993 RESID 35 (S): HA 4.392 4.392 4.502 -0.110 RESID 35 (S): CA 55.618 55.618 58.840 -3.222 RESID 35 (S): CB 61.247 61.247 63.907 -2.660 RESID 35 (S): H 8.185 8.185 8.519 -0.334 RESID 36 (G): N 107.839 107.839 109.536 -1.697 RESID 36 (G): CA 42.423 42.423 45.048 -2.625 RESID 36 (G): H 8.021 8.021 7.951 0.070 RESID 37 (G): N 109.587 109.587 108.440 1.147 RESID 37 (G): CA 42.587 42.587 45.790 -3.203 RESID 37 (G): H 8.159 8.159 8.065 0.094 RESID 38 (G): N 107.839 107.839 106.403 1.436 RESID 38 (G): CA 42.423 42.423 45.739 -3.316 RESID 38 (G): H 8.047 8.047 9.465 -1.418 RESID 39 (G): N 107.993 107.993 109.492 -1.499 RESID 39 (G): CA 42.543 42.543 44.866 -2.323 RESID 39 (G): H 8.095 8.095 8.068 0.027 RESID 40 (S): N 116.643 116.643 116.733 -0.090 RESID 40 (S): HA 4.394 4.394 4.258 0.136 RESID 40 (S): CA 55.388 55.388 58.599 -3.211 RESID 40 (S): CB 61.227 61.227 63.782 -2.555 RESID 40 (S): H 8.079 8.079 7.856 0.223 RESID 41 (Y): N 120.646 120.646 125.145 -4.499 RESID 41 (Y): HA 4.451 4.451 4.560 -0.109 RESID 41 (Y): CA 55.125 55.125 57.143 -2.018 RESID 41 (Y): CB 36.013 36.013 39.071 -3.058 RESID 41 (Y): H 7.854 7.854 8.327 -0.473 RESID 42 (H): N 118.252 118.252 118.750 -0.498 RESID 42 (H): HA 4.607 4.607 4.353 0.254 RESID 42 (H): CA 51.920 51.920 57.047 -5.127 RESID 42 (H): CB 27.108 27.108 29.820 -2.712 RESID 42 (H): H 7.806 7.806 8.586 -0.780 N HA C CA CB H RESID 3 (A): 5.648 -0.012 ----- -2.347 -2.909 -0.008 RESID 4 (W): 4.377 -0.501 ----- 4.725 -1.320 0.843 RESID 5 (C): -0.774 -0.578 ----- -3.415 6.127 0.805 RESID 6 (W): -1.472 0.962 ----- -3.264 -3.029 -0.796 RESID 7 (Y): 2.269 0.093 ----- -1.418 -1.562 -0.771 RESID 8 (T): 5.709 -0.466 ----- 0.198 -1.301 -0.621 RESID 9 (L): 1.160 -0.387 ----- -0.690 -3.974 -0.239 RESID 10 (A): 1.074 0.087 ----- -1.191 -1.998 -0.407 RESID 11 (M): -0.817 -0.342 ----- 0.282 -1.865 -0.444 RESID 12 (C): -1.603 -0.029 ----- -3.451 11.503 0.555 RESID 13 (G): -2.930 ----- ----- -2.584 ----- -0.626 RESID 14 (A): 0.020 -0.211 ----- -1.793 -3.063 -0.188 RESID 15 (G): -2.398 ----- ----- -3.720 ----- -0.676 RESID 16 (Y): -0.541 -0.044 ----- -4.184 -3.732 -0.600 RESID 17 (D): 1.620 -0.120 ----- -3.115 -6.948 0.210 RESID 18 (S): 0.276 -0.229 ----- -2.491 5.556 -0.442 RESID 19 (G): 0.335 ----- ----- -2.006 ----- 0.296 RESID 20 (T): 2.176 -0.335 ----- 0.110 -4.383 0.069 RESID 21 (C): -5.389 -0.346 ----- -2.707 7.994 -0.905 RESID 22 (D): 0.579 -0.148 ----- -0.869 -5.815 0.383 RESID 23 (Y): 0.406 -0.298 ----- -2.446 -2.125 0.251 RESID 24 (M): 3.381 -0.196 ----- -2.065 -1.738 0.341 RESID 25 (Y): 0.688 -0.241 ----- -0.004 -2.184 1.356 RESID 26 (S): -0.836 -0.459 ----- 0.950 -1.829 0.459 RESID 27 (H): -0.021 -0.129 ----- -1.628 -2.375 -0.336 RESID 28 (C): -0.494 -0.493 ----- -4.229 10.902 -0.044 RESID 29 (F): -3.031 -0.323 ----- -2.672 -3.392 -0.127 RESID 30 (G): -0.074 ----- ----- -3.562 ----- -1.259 RESID 31 (V): 3.559 -0.165 ----- -3.288 -1.726 -0.316 RESID 32 (K): 3.461 0.475 ----- -3.515 -1.709 0.141 RESID 33 (H): -1.407 -0.019 ----- -4.632 -4.022 -0.296 RESID 34 (S): 1.183 -0.069 ----- -3.595 -1.436 -1.112 RESID 35 (S): 0.993 -0.110 ----- -3.222 -2.660 -0.334 RESID 36 (G): -1.697 ----- ----- -2.625 ----- 0.070 RESID 37 (G): 1.147 ----- ----- -3.203 ----- 0.094 RESID 38 (G): 1.436 ----- ----- -3.316 ----- -1.418 RESID 39 (G): -1.499 ----- ----- -2.323 ----- 0.027 RESID 40 (S): -0.090 0.136 ----- -3.211 -2.555 0.223 RESID 41 (Y): -4.499 -0.109 ----- -2.018 -3.058 -0.473 RESID 42 (H): -0.498 0.254 ----- -5.127 -2.712 -0.780 DATA CS_STAT_INFO N RMS: 2.393 ppm Count: 40 Average Difference: -0.286 +/- 2.406 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 49 Average Difference: 0.097 +/- 0.298 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.848 ppm Count: 41 Average Difference: 2.233 +/- 1.790 ppm DATA CS_STAT_INFO CB RMS: 4.430 ppm Count: 33 Average Difference: 1.082 +/- 4.363 ppm DATA CS_STAT_INFO HN RMS: 0.605 ppm Count: 40 Average Difference: 0.177 +/- 0.586 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.135 4.135 4.227 -0.092 RESID 2 (P): CA 60.105 60.105 62.018 -1.913 RESID 2 (P): CB 29.053 29.053 31.502 -2.449 RESID 3 (A): N 124.626 124.626 119.223 5.403 RESID 3 (A): HA 4.172 4.172 4.384 -0.212 RESID 3 (A): CA 50.590 50.590 53.207 -2.617 RESID 3 (A): CB 15.910 15.910 18.931 -3.021 RESID 3 (A): H 8.259 8.259 8.415 -0.156 RESID 4 (W): N 117.335 117.335 113.023 4.312 RESID 4 (W): HA 4.269 4.269 4.729 -0.460 RESID 4 (W): CA 59.094 59.094 54.185 4.909 RESID 4 (W): CB 26.242 26.242 27.614 -1.373 RESID 4 (W): H 7.581 7.581 6.920 0.661 RESID 5 (C): N 117.878 117.878 117.614 0.264 RESID 5 (C): HA 4.204 4.204 4.919 -0.715 RESID 5 (C): CA 55.113 55.113 58.379 -3.266 RESID 5 (C): CB 36.372 36.372 30.186 6.186 RESID 5 (C): H 7.880 7.880 7.183 0.697 RESID 6 (W): N 120.116 120.116 122.219 -2.103 RESID 6 (W): HA 4.379 4.379 3.265 1.114 RESID 6 (W): CA 57.046 57.046 60.822 -3.776 RESID 6 (W): CB 26.548 26.548 29.305 -2.757 RESID 6 (W): H 7.514 7.514 8.534 -1.020 RESID 7 (Y): N 117.617 117.617 115.586 2.031 RESID 7 (Y): HA 4.206 4.206 4.119 0.087 RESID 7 (Y): CA 57.356 57.356 58.479 -1.123 RESID 7 (Y): CB 35.592 35.592 36.870 -1.278 RESID 7 (Y): H 7.758 7.758 8.386 -0.628 RESID 8 (T): N 114.013 114.013 106.112 7.901 RESID 8 (T): HA 3.807 3.807 4.316 -0.509 RESID 8 (T): CA 63.506 63.506 63.431 0.075 RESID 8 (T): CB 65.965 65.965 67.781 -1.816 RESID 8 (T): H 7.843 7.843 8.406 -0.563 RESID 9 (L): N 121.631 121.631 120.802 0.829 RESID 9 (L): HA 3.940 3.940 4.273 -0.333 RESID 9 (L): CA 55.391 55.391 56.002 -0.611 RESID 9 (L): CB 38.675 38.675 42.592 -3.917 RESID 9 (L): H 7.750 7.750 7.923 -0.173 RESID 10 (A): N 120.229 120.229 119.035 1.194 RESID 10 (A): HA 4.005 4.005 3.913 0.092 RESID 10 (A): CA 51.634 51.634 52.768 -1.134 RESID 10 (A): CB 15.558 15.558 17.322 -1.764 RESID 10 (A): H 7.592 7.592 8.001 -0.409 RESID 11 (M): N 114.827 114.827 115.512 -0.685 RESID 11 (M): HA 3.800 3.800 3.885 -0.085 RESID 11 (M): CA 55.416 55.416 55.280 0.136 RESID 11 (M): CB 30.203 30.203 32.374 -2.171 RESID 11 (M): H 7.788 7.788 8.173 -0.385 RESID 12 (C): N 117.096 117.096 117.633 -0.537 RESID 12 (C): HA 4.561 4.561 4.594 -0.033 RESID 12 (C): CA 55.551 55.551 58.432 -2.881 RESID 12 (C): CB 39.733 39.733 28.477 11.256 RESID 12 (C): H 8.155 8.155 7.496 0.659 RESID 13 (G): N 108.467 108.467 111.431 -2.964 RESID 13 (G): CA 43.469 43.469 46.039 -2.570 RESID 13 (G): H 8.112 8.112 8.731 -0.619 RESID 14 (A): N 121.448 121.448 121.437 0.011 RESID 14 (A): HA 4.300 4.300 4.486 -0.186 RESID 14 (A): CA 49.463 49.463 51.358 -1.895 RESID 14 (A): CB 16.347 16.347 19.402 -3.055 RESID 14 (A): H 7.662 7.662 7.846 -0.184 RESID 15 (G): N 104.928 104.928 107.216 -2.288 RESID 15 (G): CA 42.731 42.731 46.382 -3.651 RESID 15 (G): H 7.695 7.695 8.377 -0.682 RESID 16 (Y): N 118.658 118.658 119.198 -0.540 RESID 16 (Y): HA 4.465 4.465 4.510 -0.045 RESID 16 (Y): CA 55.219 55.219 59.440 -4.221 RESID 16 (Y): CB 36.059 36.059 39.805 -3.746 RESID 16 (Y): H 7.604 7.604 8.165 -0.561 RESID 17 (D): N 118.647 118.647 117.177 1.470 RESID 17 (D): HA 4.604 4.604 4.784 -0.180 RESID 17 (D): CA 50.298 50.298 53.370 -3.072 RESID 17 (D): CB 36.072 36.072 42.864 -6.792 RESID 17 (D): H 7.919 7.919 7.753 0.166 RESID 18 (S): N 116.466 116.466 116.599 -0.133 RESID 18 (S): HA 4.272 4.272 4.492 -0.220 RESID 18 (S): CA 55.383 55.383 58.343 -2.960 RESID 18 (S): CB 67.330 67.330 61.698 5.632 RESID 18 (S): H 8.039 8.039 8.564 -0.525 RESID 19 (G): N 111.185 111.185 110.627 0.558 RESID 19 (G): CA 44.274 44.274 46.079 -1.805 RESID 19 (G): H 8.331 8.331 8.026 0.305 RESID 20 (T): N 116.439 116.439 114.327 2.112 RESID 20 (T): HA 4.110 4.110 4.480 -0.370 RESID 20 (T): CA 62.430 62.430 62.623 -0.193 RESID 20 (T): CB 65.863 65.863 70.132 -4.269 RESID 20 (T): H 7.850 7.850 7.827 0.023 RESID 21 (C): N 119.701 119.701 124.734 -5.033 RESID 21 (C): HA 4.273 4.273 4.623 -0.350 RESID 21 (C): CA 55.364 55.364 57.980 -2.616 RESID 21 (C): CB 38.016 38.016 30.828 7.188 RESID 21 (C): H 8.037 8.037 8.890 -0.853 RESID 22 (D): N 119.085 119.085 118.459 0.626 RESID 22 (D): HA 4.452 4.452 4.567 -0.115 RESID 22 (D): CA 53.927 53.927 54.733 -0.806 RESID 22 (D): CB 35.083 35.083 40.899 -5.816 RESID 22 (D): H 8.447 8.447 8.046 0.401 RESID 23 (Y): N 121.546 121.546 120.906 0.640 RESID 23 (Y): HA 4.125 4.125 4.412 -0.287 RESID 23 (Y): CA 58.305 58.305 60.708 -2.403 RESID 23 (Y): CB 35.723 35.723 37.883 -2.160 RESID 23 (Y): H 8.037 8.037 7.745 0.292 RESID 24 (M): N 120.054 120.054 116.722 3.332 RESID 24 (M): HA 4.123 4.123 4.236 -0.113 RESID 24 (M): CA 56.163 56.163 58.245 -2.082 RESID 24 (M): CB 28.747 28.747 30.455 -1.708 RESID 24 (M): H 8.459 8.459 8.061 0.398 RESID 25 (Y): N 120.358 120.358 118.152 2.206 RESID 25 (Y): HA 4.124 4.124 4.285 -0.161 RESID 25 (Y): CA 59.645 59.645 60.445 -0.800 RESID 25 (Y): CB 35.510 35.510 37.987 -2.477 RESID 25 (Y): H 8.909 8.909 7.380 1.529 RESID 26 (S): N 112.447 112.447 112.079 0.368 RESID 26 (S): HA 4.124 4.124 4.478 -0.354 RESID 26 (S): CA 58.949 58.949 58.102 0.847 RESID 26 (S): CB 60.889 60.889 63.642 -2.753 RESID 26 (S): H 8.039 8.039 7.496 0.543 RESID 27 (H): N 116.202 116.202 116.935 -0.733 RESID 27 (H): HA 4.224 4.224 4.366 -0.142 RESID 27 (H): CA 55.406 55.406 56.944 -1.538 RESID 27 (H): CB 25.552 25.552 28.202 -2.650 RESID 27 (H): H 7.790 7.790 8.222 -0.432 RESID 28 (C): N 115.699 115.699 116.106 -0.407 RESID 28 (C): HA 4.225 4.225 4.710 -0.485 RESID 28 (C): CA 55.394 55.394 59.777 -4.383 RESID 28 (C): CB 39.479 39.479 28.741 10.738 RESID 28 (C): H 8.096 8.096 8.112 -0.016 RESID 29 (F): N 115.898 115.898 119.142 -3.244 RESID 29 (F): HA 4.598 4.598 4.885 -0.287 RESID 29 (F): CA 55.053 55.053 57.782 -2.729 RESID 29 (F): CB 37.470 37.470 40.794 -3.324 RESID 29 (F): H 7.682 7.682 7.765 -0.083 RESID 30 (G): N 107.941 107.941 107.734 0.207 RESID 30 (G): CA 42.894 42.894 46.121 -3.227 RESID 30 (G): H 7.577 7.577 8.730 -1.153 RESID 31 (V): N 115.625 115.625 111.197 4.428 RESID 31 (V): HA 4.048 4.048 4.225 -0.177 RESID 31 (V): CA 58.995 58.995 62.001 -3.006 RESID 31 (V): CB 30.343 30.343 32.394 -2.051 RESID 31 (V): H 7.584 7.584 7.773 -0.189 RESID 32 (K): N 123.707 123.707 119.936 3.771 RESID 32 (K): HA 4.196 4.196 3.803 0.393 RESID 32 (K): CA 53.280 53.280 56.985 -3.705 RESID 32 (K): CB 30.389 30.389 31.894 -1.505 RESID 32 (K): H 8.002 8.002 7.534 0.468 RESID 33 (H): N 119.228 119.228 117.720 1.508 RESID 33 (H): HA 4.618 4.618 4.722 -0.104 RESID 33 (H): CA 52.353 52.353 57.532 -5.179 RESID 33 (H): CB 26.559 26.559 31.704 -5.145 RESID 33 (H): H 8.205 8.205 8.741 -0.536 RESID 34 (S): N 114.324 114.324 118.519 -4.195 RESID 34 (S): HA 4.329 4.329 4.401 -0.072 RESID 34 (S): CA 55.392 55.392 58.908 -3.516 RESID 34 (S): CB 61.072 61.072 63.822 -2.750 RESID 34 (S): H 7.814 7.814 8.605 -0.791 RESID 35 (S): N 117.133 117.133 119.937 -2.804 RESID 35 (S): HA 4.392 4.392 4.474 -0.082 RESID 35 (S): CA 55.618 55.618 58.556 -2.938 RESID 35 (S): CB 61.247 61.247 63.892 -2.645 RESID 35 (S): H 8.185 8.185 8.508 -0.323 RESID 36 (G): N 107.839 107.839 108.976 -1.137 RESID 36 (G): CA 42.423 42.423 44.702 -2.279 RESID 36 (G): H 8.021 8.021 8.399 -0.378 RESID 37 (G): N 109.587 109.587 111.149 -1.562 RESID 37 (G): CA 42.587 42.587 44.936 -2.349 RESID 37 (G): H 8.159 8.159 8.083 0.076 RESID 38 (G): N 107.839 107.839 109.975 -2.136 RESID 38 (G): CA 42.423 42.423 45.187 -2.764 RESID 38 (G): H 8.047 8.047 8.179 -0.132 RESID 39 (G): N 107.993 107.993 109.011 -1.018 RESID 39 (G): CA 42.543 42.543 44.714 -2.171 RESID 39 (G): H 8.095 8.095 8.369 -0.274 RESID 40 (S): N 116.643 116.643 121.745 -5.102 RESID 40 (S): HA 4.394 4.394 4.503 -0.109 RESID 40 (S): CA 55.388 55.388 58.475 -3.087 RESID 40 (S): CB 61.227 61.227 63.393 -2.166 RESID 40 (S): H 8.079 8.079 8.672 -0.593 RESID 41 (Y): N 120.646 120.646 127.041 -6.395 RESID 41 (Y): HA 4.451 4.451 4.412 0.039 RESID 41 (Y): CA 55.125 55.125 59.445 -4.320 RESID 41 (Y): CB 36.013 36.013 37.714 -1.701 RESID 41 (Y): H 7.854 7.854 9.159 -1.305 RESID 42 (H): N 118.252 118.252 120.368 -2.116 RESID 42 (H): HA 4.607 4.607 4.168 0.439 RESID 42 (H): CA 51.920 51.920 55.641 -3.721 RESID 42 (H): CB 27.108 27.108 29.408 -2.300 RESID 42 (H): H 7.806 7.806 7.901 -0.095 N HA C CA CB H RESID 3 (A): 5.403 -0.212 ----- -2.617 -3.021 -0.156 RESID 4 (W): 4.312 -0.460 ----- 4.909 -1.373 0.661 RESID 5 (C): 0.264 -0.715 ----- -3.266 6.186 0.697 RESID 6 (W): -2.103 1.114 ----- -3.776 -2.757 -1.020 RESID 7 (Y): 2.031 0.087 ----- -1.123 -1.278 -0.628 RESID 8 (T): 7.901 -0.509 ----- 0.075 -1.816 -0.563 RESID 9 (L): 0.829 -0.333 ----- -0.611 -3.917 -0.173 RESID 10 (A): 1.194 0.092 ----- -1.134 -1.764 -0.409 RESID 11 (M): -0.685 -0.085 ----- 0.136 -2.171 -0.385 RESID 12 (C): -0.537 -0.033 ----- -2.881 11.256 0.659 RESID 13 (G): -2.964 ----- ----- -2.570 ----- -0.619 RESID 14 (A): 0.011 -0.186 ----- -1.895 -3.055 -0.184 RESID 15 (G): -2.288 ----- ----- -3.651 ----- -0.682 RESID 16 (Y): -0.540 -0.045 ----- -4.221 -3.746 -0.561 RESID 17 (D): 1.470 -0.180 ----- -3.072 -6.792 0.166 RESID 18 (S): -0.133 -0.220 ----- -2.960 5.632 -0.525 RESID 19 (G): 0.558 ----- ----- -1.805 ----- 0.305 RESID 20 (T): 2.112 -0.370 ----- -0.193 -4.269 0.023 RESID 21 (C): -5.033 -0.350 ----- -2.616 7.188 -0.853 RESID 22 (D): 0.626 -0.115 ----- -0.806 -5.816 0.401 RESID 23 (Y): 0.640 -0.287 ----- -2.403 -2.160 0.292 RESID 24 (M): 3.332 -0.113 ----- -2.082 -1.708 0.398 RESID 25 (Y): 2.206 -0.161 ----- -0.800 -2.477 1.529 RESID 26 (S): 0.368 -0.354 ----- 0.847 -2.753 0.543 RESID 27 (H): -0.733 -0.142 ----- -1.538 -2.650 -0.432 RESID 28 (C): -0.407 -0.485 ----- -4.383 10.738 -0.016 RESID 29 (F): -3.244 -0.287 ----- -2.729 -3.324 -0.083 RESID 30 (G): 0.207 ----- ----- -3.227 ----- -1.153 RESID 31 (V): 4.428 -0.177 ----- -3.006 -2.051 -0.189 RESID 32 (K): 3.771 0.393 ----- -3.705 -1.505 0.468 RESID 33 (H): 1.508 -0.104 ----- -5.179 -5.145 -0.536 RESID 34 (S): -4.195 -0.072 ----- -3.516 -2.750 -0.791 RESID 35 (S): -2.804 -0.082 ----- -2.938 -2.645 -0.323 RESID 36 (G): -1.137 ----- ----- -2.279 ----- -0.378 RESID 37 (G): -1.562 ----- ----- -2.349 ----- 0.076 RESID 38 (G): -2.136 ----- ----- -2.764 ----- -0.132 RESID 39 (G): -1.018 ----- ----- -2.171 ----- -0.274 RESID 40 (S): -5.102 -0.109 ----- -3.087 -2.166 -0.593 RESID 41 (Y): -6.395 0.039 ----- -4.320 -1.701 -1.305 RESID 42 (H): -2.116 0.439 ----- -3.721 -2.300 -0.095 DATA CS_STAT_INFO N RMS: 2.910 ppm Count: 40 Average Difference: 0.049 +/- 2.947 ppm DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 49 Average Difference: 0.093 +/- 0.310 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.827 ppm Count: 41 Average Difference: 2.228 +/- 1.762 ppm DATA CS_STAT_INFO CB RMS: 4.396 ppm Count: 33 Average Difference: 1.168 +/- 4.303 ppm DATA CS_STAT_INFO HN RMS: 0.590 ppm Count: 40 Average Difference: 0.171 +/- 0.572 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.135 4.135 4.121 0.014 RESID 2 (P): CA 60.105 60.105 61.966 -1.861 RESID 2 (P): CB 29.053 29.053 31.406 -2.353 RESID 3 (A): N 124.626 124.626 119.033 5.593 RESID 3 (A): HA 4.172 4.172 4.232 -0.060 RESID 3 (A): CA 50.590 50.590 52.936 -2.346 RESID 3 (A): CB 15.910 15.910 18.791 -2.881 RESID 3 (A): H 8.259 8.259 8.293 -0.034 RESID 4 (W): N 117.335 117.335 112.585 4.750 RESID 4 (W): HA 4.269 4.269 4.708 -0.439 RESID 4 (W): CA 59.094 59.094 54.343 4.751 RESID 4 (W): CB 26.242 26.242 27.954 -1.712 RESID 4 (W): H 7.581 7.581 6.836 0.745 RESID 5 (C): N 117.878 117.878 118.689 -0.811 RESID 5 (C): HA 4.204 4.204 4.761 -0.557 RESID 5 (C): CA 55.113 55.113 58.531 -3.418 RESID 5 (C): CB 36.372 36.372 30.240 6.132 RESID 5 (C): H 7.880 7.880 7.110 0.770 RESID 6 (W): N 120.116 120.116 121.589 -1.473 RESID 6 (W): HA 4.379 4.379 3.378 1.001 RESID 6 (W): CA 57.046 57.046 60.256 -3.210 RESID 6 (W): CB 26.548 26.548 29.558 -3.010 RESID 6 (W): H 7.514 7.514 8.242 -0.728 RESID 7 (Y): N 117.617 117.617 115.945 1.672 RESID 7 (Y): HA 4.206 4.206 4.104 0.102 RESID 7 (Y): CA 57.356 57.356 58.965 -1.609 RESID 7 (Y): CB 35.592 35.592 36.739 -1.147 RESID 7 (Y): H 7.758 7.758 8.486 -0.728 RESID 8 (T): N 114.013 114.013 108.347 5.666 RESID 8 (T): HA 3.807 3.807 4.253 -0.446 RESID 8 (T): CA 63.506 63.506 62.723 0.783 RESID 8 (T): CB 65.965 65.965 67.616 -1.651 RESID 8 (T): H 7.843 7.843 8.367 -0.524 RESID 9 (L): N 121.631 121.631 120.546 1.085 RESID 9 (L): HA 3.940 3.940 4.316 -0.376 RESID 9 (L): CA 55.391 55.391 56.249 -0.858 RESID 9 (L): CB 38.675 38.675 42.814 -4.139 RESID 9 (L): H 7.750 7.750 7.984 -0.234 RESID 10 (A): N 120.229 120.229 119.024 1.205 RESID 10 (A): HA 4.005 4.005 3.888 0.117 RESID 10 (A): CA 51.634 51.634 52.795 -1.161 RESID 10 (A): CB 15.558 15.558 17.305 -1.747 RESID 10 (A): H 7.592 7.592 8.001 -0.409 RESID 11 (M): N 114.827 114.827 115.535 -0.708 RESID 11 (M): HA 3.800 3.800 3.928 -0.128 RESID 11 (M): CA 55.416 55.416 55.381 0.035 RESID 11 (M): CB 30.203 30.203 32.538 -2.335 RESID 11 (M): H 7.788 7.788 8.126 -0.338 RESID 12 (C): N 117.096 117.096 117.571 -0.475 RESID 12 (C): HA 4.561 4.561 4.606 -0.045 RESID 12 (C): CA 55.551 55.551 58.271 -2.720 RESID 12 (C): CB 39.733 39.733 28.534 11.199 RESID 12 (C): H 8.155 8.155 7.459 0.696 RESID 13 (G): N 108.467 108.467 111.574 -3.107 RESID 13 (G): CA 43.469 43.469 46.063 -2.594 RESID 13 (G): H 8.112 8.112 8.741 -0.629 RESID 14 (A): N 121.448 121.448 121.369 0.079 RESID 14 (A): HA 4.300 4.300 4.487 -0.188 RESID 14 (A): CA 49.463 49.463 51.354 -1.891 RESID 14 (A): CB 16.347 16.347 19.407 -3.060 RESID 14 (A): H 7.662 7.662 7.857 -0.195 RESID 15 (G): N 104.928 104.928 107.188 -2.260 RESID 15 (G): CA 42.731 42.731 46.362 -3.631 RESID 15 (G): H 7.695 7.695 8.369 -0.674 RESID 16 (Y): N 118.658 118.658 119.473 -0.815 RESID 16 (Y): HA 4.465 4.465 4.503 -0.037 RESID 16 (Y): CA 55.219 55.219 59.540 -4.321 RESID 16 (Y): CB 36.059 36.059 39.694 -3.635 RESID 16 (Y): H 7.604 7.604 8.129 -0.525 RESID 17 (D): N 118.647 118.647 117.217 1.430 RESID 17 (D): HA 4.604 4.604 4.796 -0.192 RESID 17 (D): CA 50.298 50.298 53.250 -2.952 RESID 17 (D): CB 36.072 36.072 42.963 -6.891 RESID 17 (D): H 7.919 7.919 7.792 0.127 RESID 18 (S): N 116.466 116.466 116.257 0.209 RESID 18 (S): HA 4.272 4.272 4.489 -0.217 RESID 18 (S): CA 55.383 55.383 58.257 -2.874 RESID 18 (S): CB 67.330 67.330 61.847 5.483 RESID 18 (S): H 8.039 8.039 8.529 -0.490 RESID 19 (G): N 111.185 111.185 109.954 1.231 RESID 19 (G): CA 44.274 44.274 46.193 -1.919 RESID 19 (G): H 8.331 8.331 8.047 0.284 RESID 20 (T): N 116.439 116.439 113.659 2.780 RESID 20 (T): HA 4.110 4.110 4.425 -0.315 RESID 20 (T): CA 62.430 62.430 62.125 0.305 RESID 20 (T): CB 65.863 65.863 70.248 -4.385 RESID 20 (T): H 7.850 7.850 7.742 0.108 RESID 21 (C): N 119.701 119.701 124.868 -5.167 RESID 21 (C): HA 4.273 4.273 4.619 -0.346 RESID 21 (C): CA 55.364 55.364 58.116 -2.752 RESID 21 (C): CB 38.016 38.016 30.151 7.865 RESID 21 (C): H 8.037 8.037 8.875 -0.838 RESID 22 (D): N 119.085 119.085 118.792 0.293 RESID 22 (D): HA 4.452 4.452 4.527 -0.075 RESID 22 (D): CA 53.927 53.927 54.810 -0.883 RESID 22 (D): CB 35.083 35.083 40.808 -5.725 RESID 22 (D): H 8.447 8.447 8.438 0.009 RESID 23 (Y): N 121.546 121.546 121.509 0.037 RESID 23 (Y): HA 4.125 4.125 4.442 -0.317 RESID 23 (Y): CA 58.305 58.305 61.118 -2.813 RESID 23 (Y): CB 35.723 35.723 37.941 -2.218 RESID 23 (Y): H 8.037 8.037 7.934 0.103 RESID 24 (M): N 120.054 120.054 116.630 3.424 RESID 24 (M): HA 4.123 4.123 4.331 -0.208 RESID 24 (M): CA 56.163 56.163 58.159 -1.996 RESID 24 (M): CB 28.747 28.747 30.493 -1.746 RESID 24 (M): H 8.459 8.459 8.144 0.315 RESID 25 (Y): N 120.358 120.358 120.625 -0.267 RESID 25 (Y): HA 4.124 4.124 4.294 -0.170 RESID 25 (Y): CA 59.645 59.645 60.154 -0.509 RESID 25 (Y): CB 35.510 35.510 37.648 -2.138 RESID 25 (Y): H 8.909 8.909 7.538 1.371 RESID 26 (S): N 112.447 112.447 111.913 0.534 RESID 26 (S): HA 4.124 4.124 4.526 -0.402 RESID 26 (S): CA 58.949 58.949 58.554 0.395 RESID 26 (S): CB 60.889 60.889 63.008 -2.119 RESID 26 (S): H 8.039 8.039 7.505 0.534 RESID 27 (H): N 116.202 116.202 116.797 -0.595 RESID 27 (H): HA 4.224 4.224 4.396 -0.172 RESID 27 (H): CA 55.406 55.406 57.196 -1.790 RESID 27 (H): CB 25.552 25.552 27.729 -2.177 RESID 27 (H): H 7.790 7.790 7.950 -0.160 RESID 28 (C): N 115.699 115.699 116.491 -0.792 RESID 28 (C): HA 4.225 4.225 4.705 -0.480 RESID 28 (C): CA 55.394 55.394 59.495 -4.101 RESID 28 (C): CB 39.479 39.479 28.384 11.095 RESID 28 (C): H 8.096 8.096 8.077 0.019 RESID 29 (F): N 115.898 115.898 119.176 -3.278 RESID 29 (F): HA 4.598 4.598 4.872 -0.274 RESID 29 (F): CA 55.053 55.053 57.405 -2.352 RESID 29 (F): CB 37.470 37.470 40.501 -3.031 RESID 29 (F): H 7.682 7.682 7.845 -0.163 RESID 30 (G): N 107.941 107.941 108.416 -0.475 RESID 30 (G): CA 42.894 42.894 46.700 -3.805 RESID 30 (G): H 7.577 7.577 8.742 -1.165 RESID 31 (V): N 115.625 115.625 112.661 2.964 RESID 31 (V): HA 4.048 4.048 4.281 -0.233 RESID 31 (V): CA 58.995 58.995 63.330 -4.335 RESID 31 (V): CB 30.343 30.343 32.568 -2.225 RESID 31 (V): H 7.584 7.584 8.036 -0.452 RESID 32 (K): N 123.707 123.707 119.986 3.721 RESID 32 (K): HA 4.196 4.196 4.294 -0.098 RESID 32 (K): CA 53.280 53.280 55.647 -2.367 RESID 32 (K): CB 30.389 30.389 33.472 -3.083 RESID 32 (K): H 8.002 8.002 7.976 0.026 RESID 33 (H): N 119.228 119.228 116.668 2.560 RESID 33 (H): HA 4.618 4.618 4.827 -0.209 RESID 33 (H): CA 52.353 52.353 55.127 -2.774 RESID 33 (H): CB 26.559 26.559 31.455 -4.896 RESID 33 (H): H 8.205 8.205 7.671 0.534 RESID 34 (S): N 114.324 114.324 115.812 -1.488 RESID 34 (S): HA 4.329 4.329 4.252 0.077 RESID 34 (S): CA 55.392 55.392 58.359 -2.967 RESID 34 (S): CB 61.072 61.072 63.316 -2.244 RESID 34 (S): H 7.814 7.814 8.727 -0.913 RESID 35 (S): N 117.133 117.133 115.782 1.351 RESID 35 (S): HA 4.392 4.392 4.345 0.047 RESID 35 (S): CA 55.618 55.618 59.954 -4.336 RESID 35 (S): CB 61.247 61.247 63.622 -2.375 RESID 35 (S): H 8.185 8.185 8.452 -0.267 RESID 36 (G): N 107.839 107.839 110.490 -2.651 RESID 36 (G): CA 42.423 42.423 44.878 -2.455 RESID 36 (G): H 8.021 8.021 8.150 -0.129 RESID 37 (G): N 109.587 109.587 110.434 -0.847 RESID 37 (G): CA 42.587 42.587 44.805 -2.218 RESID 37 (G): H 8.159 8.159 8.280 -0.121 RESID 38 (G): N 107.839 107.839 106.799 1.040 RESID 38 (G): CA 42.423 42.423 44.892 -2.469 RESID 38 (G): H 8.047 8.047 8.223 -0.176 RESID 39 (G): N 107.993 107.993 108.820 -0.827 RESID 39 (G): CA 42.543 42.543 44.709 -2.167 RESID 39 (G): H 8.095 8.095 8.127 -0.032 RESID 40 (S): N 116.643 116.643 114.360 2.283 RESID 40 (S): HA 4.394 4.394 4.738 -0.344 RESID 40 (S): CA 55.388 55.388 57.673 -2.285 RESID 40 (S): CB 61.227 61.227 63.724 -2.497 RESID 40 (S): H 8.079 8.079 8.334 -0.255 RESID 41 (Y): N 120.646 120.646 121.019 -0.373 RESID 41 (Y): HA 4.451 4.451 4.532 -0.081 RESID 41 (Y): CA 55.125 55.125 58.737 -3.612 RESID 41 (Y): CB 36.013 36.013 39.117 -3.104 RESID 41 (Y): H 7.854 7.854 7.940 -0.086 RESID 42 (H): N 118.252 118.252 122.750 -4.498 RESID 42 (H): HA 4.607 4.607 4.600 0.007 RESID 42 (H): CA 51.920 51.920 56.386 -4.466 RESID 42 (H): CB 27.108 27.108 29.780 -2.672 RESID 42 (H): H 7.806 7.806 8.867 -1.061 N HA C CA CB H RESID 3 (A): 5.593 -0.060 ----- -2.346 -2.881 -0.034 RESID 4 (W): 4.750 -0.439 ----- 4.751 -1.712 0.745 RESID 5 (C): -0.811 -0.557 ----- -3.418 6.132 0.770 RESID 6 (W): -1.473 1.001 ----- -3.210 -3.010 -0.728 RESID 7 (Y): 1.672 0.102 ----- -1.609 -1.147 -0.728 RESID 8 (T): 5.666 -0.446 ----- 0.783 -1.651 -0.524 RESID 9 (L): 1.085 -0.376 ----- -0.858 -4.139 -0.234 RESID 10 (A): 1.205 0.117 ----- -1.161 -1.747 -0.409 RESID 11 (M): -0.708 -0.128 ----- 0.035 -2.335 -0.338 RESID 12 (C): -0.475 -0.045 ----- -2.720 11.199 0.696 RESID 13 (G): -3.107 ----- ----- -2.594 ----- -0.629 RESID 14 (A): 0.079 -0.188 ----- -1.891 -3.060 -0.195 RESID 15 (G): -2.260 ----- ----- -3.631 ----- -0.674 RESID 16 (Y): -0.815 -0.037 ----- -4.321 -3.635 -0.525 RESID 17 (D): 1.430 -0.192 ----- -2.952 -6.891 0.127 RESID 18 (S): 0.209 -0.217 ----- -2.874 5.483 -0.490 RESID 19 (G): 1.231 ----- ----- -1.919 ----- 0.284 RESID 20 (T): 2.780 -0.315 ----- 0.305 -4.385 0.108 RESID 21 (C): -5.167 -0.346 ----- -2.752 7.865 -0.838 RESID 22 (D): 0.293 -0.075 ----- -0.883 -5.725 0.009 RESID 23 (Y): 0.037 -0.317 ----- -2.813 -2.218 0.103 RESID 24 (M): 3.424 -0.208 ----- -1.996 -1.746 0.315 RESID 25 (Y): -0.267 -0.170 ----- -0.509 -2.138 1.371 RESID 26 (S): 0.534 -0.402 ----- 0.395 -2.119 0.534 RESID 27 (H): -0.595 -0.172 ----- -1.790 -2.177 -0.160 RESID 28 (C): -0.792 -0.480 ----- -4.101 11.095 0.019 RESID 29 (F): -3.278 -0.274 ----- -2.352 -3.031 -0.163 RESID 30 (G): -0.475 ----- ----- -3.805 ----- -1.165 RESID 31 (V): 2.964 -0.233 ----- -4.335 -2.225 -0.452 RESID 32 (K): 3.721 -0.098 ----- -2.367 -3.083 0.026 RESID 33 (H): 2.560 -0.209 ----- -2.774 -4.896 0.534 RESID 34 (S): -1.488 0.077 ----- -2.967 -2.244 -0.913 RESID 35 (S): 1.351 0.047 ----- -4.336 -2.375 -0.267 RESID 36 (G): -2.651 ----- ----- -2.455 ----- -0.129 RESID 37 (G): -0.847 ----- ----- -2.218 ----- -0.121 RESID 38 (G): 1.040 ----- ----- -2.469 ----- -0.176 RESID 39 (G): -0.827 ----- ----- -2.167 ----- -0.032 RESID 40 (S): 2.283 -0.344 ----- -2.285 -2.497 -0.255 RESID 41 (Y): -0.373 -0.081 ----- -3.612 -3.104 -0.086 RESID 42 (H): -4.498 0.007 ----- -4.466 -2.672 -1.061 DATA CS_STAT_INFO N RMS: 2.454 ppm Count: 40 Average Difference: -0.325 +/- 2.463 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 49 Average Difference: 0.063 +/- 0.276 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.747 ppm Count: 41 Average Difference: 2.160 +/- 1.719 ppm DATA CS_STAT_INFO CB RMS: 4.468 ppm Count: 33 Average Difference: 1.195 +/- 4.372 ppm DATA CS_STAT_INFO HN RMS: 0.545 ppm Count: 40 Average Difference: 0.142 +/- 0.532 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.135 4.135 4.266 -0.131 RESID 2 (P): CA 60.105 60.105 62.000 -1.895 RESID 2 (P): CB 29.053 29.053 31.584 -2.531 RESID 3 (A): N 124.626 124.626 119.045 5.581 RESID 3 (A): HA 4.172 4.172 4.349 -0.177 RESID 3 (A): CA 50.590 50.590 53.230 -2.640 RESID 3 (A): CB 15.910 15.910 18.892 -2.982 RESID 3 (A): H 8.259 8.259 8.371 -0.112 RESID 4 (W): N 117.335 117.335 112.891 4.444 RESID 4 (W): HA 4.269 4.269 4.742 -0.473 RESID 4 (W): CA 59.094 59.094 54.301 4.793 RESID 4 (W): CB 26.242 26.242 27.766 -1.524 RESID 4 (W): H 7.581 7.581 6.871 0.710 RESID 5 (C): N 117.878 117.878 118.608 -0.730 RESID 5 (C): HA 4.204 4.204 4.821 -0.617 RESID 5 (C): CA 55.113 55.113 58.509 -3.396 RESID 5 (C): CB 36.372 36.372 30.233 6.139 RESID 5 (C): H 7.880 7.880 7.162 0.718 RESID 6 (W): N 120.116 120.116 121.472 -1.356 RESID 6 (W): HA 4.379 4.379 3.280 1.099 RESID 6 (W): CA 57.046 57.046 60.258 -3.212 RESID 6 (W): CB 26.548 26.548 29.519 -2.971 RESID 6 (W): H 7.514 7.514 8.316 -0.802 RESID 7 (Y): N 117.617 117.617 115.798 1.819 RESID 7 (Y): HA 4.206 4.206 4.112 0.094 RESID 7 (Y): CA 57.356 57.356 58.561 -1.205 RESID 7 (Y): CB 35.592 35.592 36.783 -1.191 RESID 7 (Y): H 7.758 7.758 8.371 -0.613 RESID 8 (T): N 114.013 114.013 106.029 7.984 RESID 8 (T): HA 3.807 3.807 4.286 -0.479 RESID 8 (T): CA 63.506 63.506 63.256 0.250 RESID 8 (T): CB 65.965 65.965 67.899 -1.934 RESID 8 (T): H 7.843 7.843 8.348 -0.505 RESID 9 (L): N 121.631 121.631 120.764 0.867 RESID 9 (L): HA 3.940 3.940 4.279 -0.339 RESID 9 (L): CA 55.391 55.391 56.074 -0.683 RESID 9 (L): CB 38.675 38.675 42.646 -3.971 RESID 9 (L): H 7.750 7.750 7.960 -0.210 RESID 10 (A): N 120.229 120.229 119.011 1.218 RESID 10 (A): HA 4.005 4.005 3.912 0.093 RESID 10 (A): CA 51.634 51.634 52.763 -1.129 RESID 10 (A): CB 15.558 15.558 17.309 -1.751 RESID 10 (A): H 7.592 7.592 8.070 -0.478 RESID 11 (M): N 114.827 114.827 115.504 -0.677 RESID 11 (M): HA 3.800 3.800 3.868 -0.068 RESID 11 (M): CA 55.416 55.416 55.326 0.090 RESID 11 (M): CB 30.203 30.203 32.524 -2.321 RESID 11 (M): H 7.788 7.788 8.138 -0.350 RESID 12 (C): N 117.096 117.096 117.622 -0.526 RESID 12 (C): HA 4.561 4.561 4.597 -0.036 RESID 12 (C): CA 55.551 55.551 58.347 -2.796 RESID 12 (C): CB 39.733 39.733 28.468 11.264 RESID 12 (C): H 8.155 8.155 7.461 0.694 RESID 13 (G): N 108.467 108.467 111.434 -2.967 RESID 13 (G): CA 43.469 43.469 46.069 -2.600 RESID 13 (G): H 8.112 8.112 8.715 -0.603 RESID 14 (A): N 121.448 121.448 121.419 0.029 RESID 14 (A): HA 4.300 4.300 4.496 -0.196 RESID 14 (A): CA 49.463 49.463 51.201 -1.738 RESID 14 (A): CB 16.347 16.347 19.370 -3.023 RESID 14 (A): H 7.662 7.662 7.806 -0.144 RESID 15 (G): N 104.928 104.928 107.226 -2.298 RESID 15 (G): CA 42.731 42.731 46.395 -3.663 RESID 15 (G): H 7.695 7.695 8.368 -0.673 RESID 16 (Y): N 118.658 118.658 119.270 -0.612 RESID 16 (Y): HA 4.465 4.465 4.501 -0.036 RESID 16 (Y): CA 55.219 55.219 59.513 -4.294 RESID 16 (Y): CB 36.059 36.059 39.795 -3.736 RESID 16 (Y): H 7.604 7.604 8.162 -0.558 RESID 17 (D): N 118.647 118.647 117.135 1.512 RESID 17 (D): HA 4.604 4.604 4.770 -0.166 RESID 17 (D): CA 50.298 50.298 53.326 -3.028 RESID 17 (D): CB 36.072 36.072 42.739 -6.667 RESID 17 (D): H 7.919 7.919 7.746 0.173 RESID 18 (S): N 116.466 116.466 116.537 -0.071 RESID 18 (S): HA 4.272 4.272 4.482 -0.210 RESID 18 (S): CA 55.383 55.383 58.338 -2.955 RESID 18 (S): CB 67.330 67.330 61.808 5.522 RESID 18 (S): H 8.039 8.039 8.538 -0.499 RESID 19 (G): N 111.185 111.185 110.150 1.035 RESID 19 (G): CA 44.274 44.274 46.153 -1.879 RESID 19 (G): H 8.331 8.331 8.063 0.268 RESID 20 (T): N 116.439 116.439 114.070 2.369 RESID 20 (T): HA 4.110 4.110 4.426 -0.316 RESID 20 (T): CA 62.430 62.430 62.233 0.197 RESID 20 (T): CB 65.863 65.863 70.262 -4.399 RESID 20 (T): H 7.850 7.850 7.782 0.068 RESID 21 (C): N 119.701 119.701 124.849 -5.148 RESID 21 (C): HA 4.273 4.273 4.607 -0.334 RESID 21 (C): CA 55.364 55.364 58.096 -2.732 RESID 21 (C): CB 38.016 38.016 30.169 7.847 RESID 21 (C): H 8.037 8.037 8.880 -0.843 RESID 22 (D): N 119.085 119.085 118.888 0.197 RESID 22 (D): HA 4.452 4.452 4.515 -0.063 RESID 22 (D): CA 53.927 53.927 54.778 -0.851 RESID 22 (D): CB 35.083 35.083 40.824 -5.741 RESID 22 (D): H 8.447 8.447 8.361 0.086 RESID 23 (Y): N 121.546 121.546 121.351 0.195 RESID 23 (Y): HA 4.125 4.125 4.400 -0.275 RESID 23 (Y): CA 58.305 58.305 61.101 -2.796 RESID 23 (Y): CB 35.723 35.723 37.878 -2.155 RESID 23 (Y): H 8.037 8.037 7.881 0.156 RESID 24 (M): N 120.054 120.054 116.546 3.508 RESID 24 (M): HA 4.123 4.123 4.262 -0.139 RESID 24 (M): CA 56.163 56.163 58.188 -2.025 RESID 24 (M): CB 28.747 28.747 30.434 -1.687 RESID 24 (M): H 8.459 8.459 8.085 0.374 RESID 25 (Y): N 120.358 120.358 119.203 1.155 RESID 25 (Y): HA 4.124 4.124 4.202 -0.078 RESID 25 (Y): CA 59.645 59.645 59.818 -0.173 RESID 25 (Y): CB 35.510 35.510 37.665 -2.155 RESID 25 (Y): H 8.909 8.909 7.542 1.367 RESID 26 (S): N 112.447 112.447 112.107 0.340 RESID 26 (S): HA 4.124 4.124 4.549 -0.425 RESID 26 (S): CA 58.949 58.949 58.302 0.647 RESID 26 (S): CB 60.889 60.889 63.598 -2.709 RESID 26 (S): H 8.039 8.039 7.466 0.573 RESID 27 (H): N 116.202 116.202 115.846 0.356 RESID 27 (H): HA 4.224 4.224 4.404 -0.180 RESID 27 (H): CA 55.406 55.406 57.381 -1.975 RESID 27 (H): CB 25.552 25.552 27.057 -1.505 RESID 27 (H): H 7.790 7.790 8.028 -0.238 RESID 28 (C): N 115.699 115.699 116.209 -0.510 RESID 28 (C): HA 4.225 4.225 4.811 -0.586 RESID 28 (C): CA 55.394 55.394 59.804 -4.410 RESID 28 (C): CB 39.479 39.479 28.777 10.702 RESID 28 (C): H 8.096 8.096 8.008 0.088 RESID 29 (F): N 115.898 115.898 119.143 -3.245 RESID 29 (F): HA 4.598 4.598 4.851 -0.253 RESID 29 (F): CA 55.053 55.053 57.866 -2.813 RESID 29 (F): CB 37.470 37.470 40.807 -3.337 RESID 29 (F): H 7.682 7.682 7.756 -0.074 RESID 30 (G): N 107.941 107.941 107.549 0.392 RESID 30 (G): CA 42.894 42.894 46.385 -3.491 RESID 30 (G): H 7.577 7.577 8.648 -1.071 RESID 31 (V): N 115.625 115.625 115.379 0.246 RESID 31 (V): HA 4.048 4.048 4.179 -0.131 RESID 31 (V): CA 58.995 58.995 62.577 -3.582 RESID 31 (V): CB 30.343 30.343 32.088 -1.745 RESID 31 (V): H 7.584 7.584 8.088 -0.504 RESID 32 (K): N 123.707 123.707 120.195 3.512 RESID 32 (K): HA 4.196 4.196 3.760 0.436 RESID 32 (K): CA 53.280 53.280 56.703 -3.423 RESID 32 (K): CB 30.389 30.389 32.168 -1.779 RESID 32 (K): H 8.002 8.002 7.697 0.305 RESID 33 (H): N 119.228 119.228 118.627 0.601 RESID 33 (H): HA 4.618 4.618 4.700 -0.082 RESID 33 (H): CA 52.353 52.353 55.054 -2.701 RESID 33 (H): CB 26.559 26.559 32.042 -5.483 RESID 33 (H): H 8.205 8.205 8.386 -0.181 RESID 34 (S): N 114.324 114.324 123.578 -9.254 RESID 34 (S): HA 4.329 4.329 4.406 -0.077 RESID 34 (S): CA 55.392 55.392 59.761 -4.369 RESID 34 (S): CB 61.072 61.072 63.631 -2.559 RESID 34 (S): H 7.814 7.814 9.195 -1.381 RESID 35 (S): N 117.133 117.133 116.538 0.595 RESID 35 (S): HA 4.392 4.392 4.219 0.173 RESID 35 (S): CA 55.618 55.618 59.467 -3.849 RESID 35 (S): CB 61.247 61.247 63.116 -1.869 RESID 35 (S): H 8.185 8.185 8.087 0.098 RESID 36 (G): N 107.839 107.839 108.291 -0.452 RESID 36 (G): CA 42.423 42.423 44.560 -2.137 RESID 36 (G): H 8.021 8.021 7.250 0.771 RESID 37 (G): N 109.587 109.587 107.520 2.067 RESID 37 (G): CA 42.587 42.587 44.419 -1.832 RESID 37 (G): H 8.159 8.159 7.831 0.328 RESID 38 (G): N 107.839 107.839 108.470 -0.631 RESID 38 (G): CA 42.423 42.423 45.276 -2.853 RESID 38 (G): H 8.047 8.047 8.348 -0.301 RESID 39 (G): N 107.993 107.993 109.136 -1.143 RESID 39 (G): CA 42.543 42.543 44.580 -2.037 RESID 39 (G): H 8.095 8.095 7.962 0.133 RESID 40 (S): N 116.643 116.643 120.148 -3.505 RESID 40 (S): HA 4.394 4.394 4.492 -0.098 RESID 40 (S): CA 55.388 55.388 56.394 -1.006 RESID 40 (S): CB 61.227 61.227 63.531 -2.304 RESID 40 (S): H 8.079 8.079 8.361 -0.282 RESID 41 (Y): N 120.646 120.646 127.878 -7.232 RESID 41 (Y): HA 4.451 4.451 4.476 -0.025 RESID 41 (Y): CA 55.125 55.125 58.414 -3.289 RESID 41 (Y): CB 36.013 36.013 37.849 -1.837 RESID 41 (Y): H 7.854 7.854 8.674 -0.820 RESID 42 (H): N 118.252 118.252 119.511 -1.259 RESID 42 (H): HA 4.607 4.607 4.627 -0.020 RESID 42 (H): CA 51.920 51.920 54.811 -2.891 RESID 42 (H): CB 27.108 27.108 29.769 -2.661 RESID 42 (H): H 7.806 7.806 7.961 -0.155 N HA C CA CB H RESID 3 (A): 5.581 -0.177 ----- -2.640 -2.982 -0.112 RESID 4 (W): 4.444 -0.473 ----- 4.793 -1.524 0.710 RESID 5 (C): -0.730 -0.617 ----- -3.396 6.139 0.718 RESID 6 (W): -1.356 1.099 ----- -3.212 -2.971 -0.802 RESID 7 (Y): 1.819 0.094 ----- -1.205 -1.191 -0.613 RESID 8 (T): 7.984 -0.479 ----- 0.250 -1.934 -0.505 RESID 9 (L): 0.867 -0.339 ----- -0.683 -3.971 -0.210 RESID 10 (A): 1.218 0.093 ----- -1.129 -1.751 -0.478 RESID 11 (M): -0.677 -0.068 ----- 0.090 -2.321 -0.350 RESID 12 (C): -0.526 -0.036 ----- -2.796 11.264 0.694 RESID 13 (G): -2.967 ----- ----- -2.600 ----- -0.603 RESID 14 (A): 0.029 -0.196 ----- -1.738 -3.023 -0.144 RESID 15 (G): -2.298 ----- ----- -3.663 ----- -0.673 RESID 16 (Y): -0.612 -0.036 ----- -4.294 -3.736 -0.558 RESID 17 (D): 1.512 -0.166 ----- -3.028 -6.667 0.173 RESID 18 (S): -0.071 -0.210 ----- -2.955 5.522 -0.499 RESID 19 (G): 1.035 ----- ----- -1.879 ----- 0.268 RESID 20 (T): 2.369 -0.316 ----- 0.197 -4.399 0.068 RESID 21 (C): -5.148 -0.334 ----- -2.732 7.847 -0.843 RESID 22 (D): 0.197 -0.063 ----- -0.851 -5.741 0.086 RESID 23 (Y): 0.195 -0.275 ----- -2.796 -2.155 0.156 RESID 24 (M): 3.508 -0.139 ----- -2.025 -1.687 0.374 RESID 25 (Y): 1.155 -0.078 ----- -0.173 -2.155 1.367 RESID 26 (S): 0.340 -0.425 ----- 0.647 -2.709 0.573 RESID 27 (H): 0.356 -0.180 ----- -1.975 -1.505 -0.238 RESID 28 (C): -0.510 -0.586 ----- -4.410 10.702 0.088 RESID 29 (F): -3.245 -0.253 ----- -2.813 -3.337 -0.074 RESID 30 (G): 0.392 ----- ----- -3.491 ----- -1.071 RESID 31 (V): 0.246 -0.131 ----- -3.582 -1.745 -0.504 RESID 32 (K): 3.512 0.436 ----- -3.423 -1.779 0.305 RESID 33 (H): 0.601 -0.082 ----- -2.701 -5.483 -0.181 RESID 34 (S): -9.254 -0.077 ----- -4.369 -2.559 -1.381 RESID 35 (S): 0.595 0.173 ----- -3.849 -1.869 0.098 RESID 36 (G): -0.452 ----- ----- -2.137 ----- 0.771 RESID 37 (G): 2.067 ----- ----- -1.832 ----- 0.328 RESID 38 (G): -0.631 ----- ----- -2.853 ----- -0.301 RESID 39 (G): -1.143 ----- ----- -2.037 ----- 0.133 RESID 40 (S): -3.505 -0.098 ----- -1.006 -2.304 -0.282 RESID 41 (Y): -7.232 -0.025 ----- -3.289 -1.837 -0.820 RESID 42 (H): -1.259 -0.020 ----- -2.891 -2.661 -0.155 DATA CS_STAT_INFO N RMS: 3.038 ppm Count: 40 Average Difference: 0.040 +/- 3.077 ppm DATA CS_STAT_INFO HA RMS: 0.303 ppm Count: 49 Average Difference: 0.039 +/- 0.304 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.704 ppm Count: 41 Average Difference: 2.107 +/- 1.716 ppm DATA CS_STAT_INFO CB RMS: 4.410 ppm Count: 33 Average Difference: 1.123 +/- 4.331 ppm DATA CS_STAT_INFO HN RMS: 0.567 ppm Count: 40 Average Difference: 0.112 +/- 0.563 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.135 4.135 4.178 -0.043 RESID 2 (P): CA 60.105 60.105 61.900 -1.795 RESID 2 (P): CB 29.053 29.053 31.582 -2.529 RESID 3 (A): N 124.626 124.626 119.052 5.574 RESID 3 (A): HA 4.172 4.172 4.053 0.119 RESID 3 (A): CA 50.590 50.590 53.103 -2.513 RESID 3 (A): CB 15.910 15.910 18.778 -2.868 RESID 3 (A): H 8.259 8.259 8.275 -0.016 RESID 4 (W): N 117.335 117.335 113.033 4.302 RESID 4 (W): HA 4.269 4.269 4.696 -0.427 RESID 4 (W): CA 59.094 59.094 54.120 4.974 RESID 4 (W): CB 26.242 26.242 27.508 -1.266 RESID 4 (W): H 7.581 7.581 6.817 0.764 RESID 5 (C): N 117.878 117.878 118.529 -0.651 RESID 5 (C): HA 4.204 4.204 4.834 -0.630 RESID 5 (C): CA 55.113 55.113 58.539 -3.426 RESID 5 (C): CB 36.372 36.372 30.381 5.991 RESID 5 (C): H 7.880 7.880 7.108 0.772 RESID 6 (W): N 120.116 120.116 121.552 -1.436 RESID 6 (W): HA 4.379 4.379 3.307 1.072 RESID 6 (W): CA 57.046 57.046 60.381 -3.335 RESID 6 (W): CB 26.548 26.548 29.578 -3.030 RESID 6 (W): H 7.514 7.514 8.394 -0.880 RESID 7 (Y): N 117.617 117.617 114.856 2.761 RESID 7 (Y): HA 4.206 4.206 4.132 0.074 RESID 7 (Y): CA 57.356 57.356 58.198 -0.842 RESID 7 (Y): CB 35.592 35.592 37.211 -1.619 RESID 7 (Y): H 7.758 7.758 8.410 -0.652 RESID 8 (T): N 114.013 114.013 106.768 7.245 RESID 8 (T): HA 3.807 3.807 4.181 -0.374 RESID 8 (T): CA 63.506 63.506 63.426 0.080 RESID 8 (T): CB 65.965 65.965 67.308 -1.343 RESID 8 (T): H 7.843 7.843 8.436 -0.593 RESID 9 (L): N 121.631 121.631 121.595 0.036 RESID 9 (L): HA 3.940 3.940 4.298 -0.358 RESID 9 (L): CA 55.391 55.391 56.309 -0.918 RESID 9 (L): CB 38.675 38.675 42.557 -3.882 RESID 9 (L): H 7.750 7.750 7.940 -0.190 RESID 10 (A): N 120.229 120.229 118.944 1.285 RESID 10 (A): HA 4.005 4.005 3.926 0.079 RESID 10 (A): CA 51.634 51.634 52.842 -1.208 RESID 10 (A): CB 15.558 15.558 17.524 -1.966 RESID 10 (A): H 7.592 7.592 8.084 -0.492 RESID 11 (M): N 114.827 114.827 115.517 -0.690 RESID 11 (M): HA 3.800 3.800 4.062 -0.262 RESID 11 (M): CA 55.416 55.416 55.110 0.306 RESID 11 (M): CB 30.203 30.203 32.045 -1.842 RESID 11 (M): H 7.788 7.788 8.213 -0.425 RESID 12 (C): N 117.096 117.096 118.752 -1.656 RESID 12 (C): HA 4.561 4.561 4.556 0.005 RESID 12 (C): CA 55.551 55.551 58.989 -3.438 RESID 12 (C): CB 39.733 39.733 28.147 11.586 RESID 12 (C): H 8.155 8.155 7.579 0.576 RESID 13 (G): N 108.467 108.467 111.435 -2.968 RESID 13 (G): CA 43.469 43.469 46.020 -2.551 RESID 13 (G): H 8.112 8.112 8.710 -0.598 RESID 14 (A): N 121.448 121.448 121.425 0.023 RESID 14 (A): HA 4.300 4.300 4.495 -0.195 RESID 14 (A): CA 49.463 49.463 51.304 -1.841 RESID 14 (A): CB 16.347 16.347 19.412 -3.065 RESID 14 (A): H 7.662 7.662 7.854 -0.192 RESID 15 (G): N 104.928 104.928 107.284 -2.356 RESID 15 (G): CA 42.731 42.731 46.417 -3.686 RESID 15 (G): H 7.695 7.695 8.361 -0.666 RESID 16 (Y): N 118.658 118.658 119.166 -0.508 RESID 16 (Y): HA 4.465 4.465 4.502 -0.037 RESID 16 (Y): CA 55.219 55.219 59.430 -4.211 RESID 16 (Y): CB 36.059 36.059 39.852 -3.793 RESID 16 (Y): H 7.604 7.604 8.201 -0.597 RESID 17 (D): N 118.647 118.647 117.242 1.405 RESID 17 (D): HA 4.604 4.604 4.768 -0.164 RESID 17 (D): CA 50.298 50.298 53.359 -3.061 RESID 17 (D): CB 36.072 36.072 42.846 -6.774 RESID 17 (D): H 7.919 7.919 7.767 0.152 RESID 18 (S): N 116.466 116.466 116.505 -0.039 RESID 18 (S): HA 4.272 4.272 4.497 -0.225 RESID 18 (S): CA 55.383 55.383 58.305 -2.922 RESID 18 (S): CB 67.330 67.330 61.837 5.493 RESID 18 (S): H 8.039 8.039 8.546 -0.507 RESID 19 (G): N 111.185 111.185 110.124 1.061 RESID 19 (G): CA 44.274 44.274 46.150 -1.875 RESID 19 (G): H 8.331 8.331 8.036 0.295 RESID 20 (T): N 116.439 116.439 114.592 1.847 RESID 20 (T): HA 4.110 4.110 4.426 -0.316 RESID 20 (T): CA 62.430 62.430 62.477 -0.047 RESID 20 (T): CB 65.863 65.863 70.195 -4.332 RESID 20 (T): H 7.850 7.850 7.856 -0.006 RESID 21 (C): N 119.701 119.701 125.129 -5.428 RESID 21 (C): HA 4.273 4.273 4.587 -0.314 RESID 21 (C): CA 55.364 55.364 58.029 -2.665 RESID 21 (C): CB 38.016 38.016 29.999 8.017 RESID 21 (C): H 8.037 8.037 8.931 -0.893 RESID 22 (D): N 119.085 119.085 119.117 -0.032 RESID 22 (D): HA 4.452 4.452 4.561 -0.109 RESID 22 (D): CA 53.927 53.927 54.697 -0.770 RESID 22 (D): CB 35.083 35.083 40.666 -5.583 RESID 22 (D): H 8.447 8.447 8.169 0.278 RESID 23 (Y): N 121.546 121.546 121.020 0.526 RESID 23 (Y): HA 4.125 4.125 4.398 -0.273 RESID 23 (Y): CA 58.305 58.305 60.709 -2.404 RESID 23 (Y): CB 35.723 35.723 37.841 -2.118 RESID 23 (Y): H 8.037 8.037 7.748 0.289 RESID 24 (M): N 120.054 120.054 116.649 3.405 RESID 24 (M): HA 4.123 4.123 4.276 -0.153 RESID 24 (M): CA 56.163 56.163 58.243 -2.080 RESID 24 (M): CB 28.747 28.747 30.471 -1.724 RESID 24 (M): H 8.459 8.459 8.078 0.381 RESID 25 (Y): N 120.358 120.358 118.616 1.742 RESID 25 (Y): HA 4.124 4.124 4.197 -0.073 RESID 25 (Y): CA 59.645 59.645 59.997 -0.352 RESID 25 (Y): CB 35.510 35.510 38.032 -2.522 RESID 25 (Y): H 8.909 8.909 7.398 1.511 RESID 26 (S): N 112.447 112.447 113.150 -0.703 RESID 26 (S): HA 4.124 4.124 4.371 -0.247 RESID 26 (S): CA 58.949 58.949 58.254 0.695 RESID 26 (S): CB 60.889 60.889 63.370 -2.481 RESID 26 (S): H 8.039 8.039 7.418 0.621 RESID 27 (H): N 116.202 116.202 116.164 0.038 RESID 27 (H): HA 4.224 4.224 4.402 -0.178 RESID 27 (H): CA 55.406 55.406 57.203 -1.798 RESID 27 (H): CB 25.552 25.552 27.076 -1.524 RESID 27 (H): H 7.790 7.790 7.845 -0.055 RESID 28 (C): N 115.699 115.699 116.284 -0.585 RESID 28 (C): HA 4.225 4.225 4.823 -0.598 RESID 28 (C): CA 55.394 55.394 59.721 -4.327 RESID 28 (C): CB 39.479 39.479 28.915 10.564 RESID 28 (C): H 8.096 8.096 8.052 0.044 RESID 29 (F): N 115.898 115.898 119.047 -3.149 RESID 29 (F): HA 4.598 4.598 4.886 -0.288 RESID 29 (F): CA 55.053 55.053 57.803 -2.750 RESID 29 (F): CB 37.470 37.470 40.816 -3.345 RESID 29 (F): H 7.682 7.682 7.778 -0.096 RESID 30 (G): N 107.941 107.941 107.739 0.202 RESID 30 (G): CA 42.894 42.894 46.547 -3.653 RESID 30 (G): H 7.577 7.577 8.750 -1.173 RESID 31 (V): N 115.625 115.625 112.291 3.334 RESID 31 (V): HA 4.048 4.048 4.180 -0.132 RESID 31 (V): CA 58.995 58.995 62.209 -3.214 RESID 31 (V): CB 30.343 30.343 31.953 -1.610 RESID 31 (V): H 7.584 7.584 7.836 -0.252 RESID 32 (K): N 123.707 123.707 121.329 2.378 RESID 32 (K): HA 4.196 4.196 3.527 0.669 RESID 32 (K): CA 53.280 53.280 56.318 -3.038 RESID 32 (K): CB 30.389 30.389 31.789 -1.400 RESID 32 (K): H 8.002 8.002 7.790 0.212 RESID 33 (H): N 119.228 119.228 120.644 -1.416 RESID 33 (H): HA 4.618 4.618 4.580 0.038 RESID 33 (H): CA 52.353 52.353 56.359 -4.006 RESID 33 (H): CB 26.559 26.559 30.682 -4.123 RESID 33 (H): H 8.205 8.205 8.162 0.043 RESID 34 (S): N 114.324 114.324 115.548 -1.224 RESID 34 (S): HA 4.329 4.329 4.793 -0.464 RESID 34 (S): CA 55.392 55.392 57.852 -2.460 RESID 34 (S): CB 61.072 61.072 64.126 -3.054 RESID 34 (S): H 7.814 7.814 8.494 -0.680 RESID 35 (S): N 117.133 117.133 121.715 -4.582 RESID 35 (S): HA 4.392 4.392 4.626 -0.234 RESID 35 (S): CA 55.618 55.618 57.957 -2.339 RESID 35 (S): CB 61.247 61.247 64.236 -2.989 RESID 35 (S): H 8.185 8.185 8.227 -0.042 RESID 36 (G): N 107.839 107.839 109.393 -1.554 RESID 36 (G): CA 42.423 42.423 44.899 -2.476 RESID 36 (G): H 8.021 8.021 8.559 -0.538 RESID 37 (G): N 109.587 109.587 110.179 -0.592 RESID 37 (G): CA 42.587 42.587 45.604 -3.017 RESID 37 (G): H 8.159 8.159 8.348 -0.189 RESID 38 (G): N 107.839 107.839 109.071 -1.232 RESID 38 (G): CA 42.423 42.423 44.614 -2.191 RESID 38 (G): H 8.047 8.047 8.323 -0.276 RESID 39 (G): N 107.993 107.993 110.167 -2.174 RESID 39 (G): CA 42.543 42.543 46.031 -3.488 RESID 39 (G): H 8.095 8.095 7.765 0.330 RESID 40 (S): N 116.643 116.643 116.999 -0.356 RESID 40 (S): HA 4.394 4.394 4.184 0.210 RESID 40 (S): CA 55.388 55.388 60.978 -5.590 RESID 40 (S): CB 61.227 61.227 63.193 -1.966 RESID 40 (S): H 8.079 8.079 8.579 -0.500 RESID 41 (Y): N 120.646 120.646 120.584 0.062 RESID 41 (Y): HA 4.451 4.451 4.328 0.123 RESID 41 (Y): CA 55.125 55.125 60.017 -4.893 RESID 41 (Y): CB 36.013 36.013 38.489 -2.476 RESID 41 (Y): H 7.854 7.854 7.870 -0.016 RESID 42 (H): N 118.252 118.252 117.721 0.531 RESID 42 (H): HA 4.607 4.607 4.265 0.342 RESID 42 (H): CA 51.920 51.920 56.347 -4.427 RESID 42 (H): CB 27.108 27.108 30.191 -3.083 RESID 42 (H): H 7.806 7.806 8.325 -0.519 N HA C CA CB H RESID 3 (A): 5.574 0.119 ----- -2.513 -2.868 -0.016 RESID 4 (W): 4.302 -0.427 ----- 4.974 -1.266 0.764 RESID 5 (C): -0.651 -0.630 ----- -3.426 5.991 0.772 RESID 6 (W): -1.436 1.072 ----- -3.335 -3.030 -0.880 RESID 7 (Y): 2.761 0.074 ----- -0.842 -1.619 -0.652 RESID 8 (T): 7.245 -0.374 ----- 0.080 -1.343 -0.593 RESID 9 (L): 0.036 -0.358 ----- -0.918 -3.882 -0.190 RESID 10 (A): 1.285 0.079 ----- -1.208 -1.966 -0.492 RESID 11 (M): -0.690 -0.262 ----- 0.306 -1.842 -0.425 RESID 12 (C): -1.656 0.005 ----- -3.438 11.586 0.576 RESID 13 (G): -2.968 ----- ----- -2.551 ----- -0.598 RESID 14 (A): 0.023 -0.195 ----- -1.841 -3.065 -0.192 RESID 15 (G): -2.356 ----- ----- -3.686 ----- -0.666 RESID 16 (Y): -0.508 -0.037 ----- -4.211 -3.793 -0.597 RESID 17 (D): 1.405 -0.164 ----- -3.061 -6.774 0.152 RESID 18 (S): -0.039 -0.225 ----- -2.922 5.493 -0.507 RESID 19 (G): 1.061 ----- ----- -1.875 ----- 0.295 RESID 20 (T): 1.847 -0.316 ----- -0.047 -4.332 -0.006 RESID 21 (C): -5.428 -0.314 ----- -2.665 8.017 -0.893 RESID 22 (D): -0.032 -0.109 ----- -0.770 -5.583 0.278 RESID 23 (Y): 0.526 -0.273 ----- -2.404 -2.118 0.289 RESID 24 (M): 3.405 -0.153 ----- -2.080 -1.724 0.381 RESID 25 (Y): 1.742 -0.073 ----- -0.352 -2.522 1.511 RESID 26 (S): -0.703 -0.247 ----- 0.695 -2.481 0.621 RESID 27 (H): 0.038 -0.178 ----- -1.798 -1.524 -0.055 RESID 28 (C): -0.585 -0.598 ----- -4.327 10.564 0.044 RESID 29 (F): -3.149 -0.288 ----- -2.750 -3.345 -0.096 RESID 30 (G): 0.202 ----- ----- -3.653 ----- -1.173 RESID 31 (V): 3.334 -0.132 ----- -3.214 -1.610 -0.252 RESID 32 (K): 2.378 0.669 ----- -3.038 -1.400 0.212 RESID 33 (H): -1.416 0.038 ----- -4.006 -4.123 0.043 RESID 34 (S): -1.224 -0.464 ----- -2.460 -3.054 -0.680 RESID 35 (S): -4.582 -0.234 ----- -2.339 -2.989 -0.042 RESID 36 (G): -1.554 ----- ----- -2.476 ----- -0.538 RESID 37 (G): -0.592 ----- ----- -3.017 ----- -0.189 RESID 38 (G): -1.232 ----- ----- -2.191 ----- -0.276 RESID 39 (G): -2.174 ----- ----- -3.488 ----- 0.330 RESID 40 (S): -0.356 0.210 ----- -5.590 -1.966 -0.500 RESID 41 (Y): 0.062 0.123 ----- -4.893 -2.476 -0.016 RESID 42 (H): 0.531 0.342 ----- -4.427 -3.083 -0.519 DATA CS_STAT_INFO N RMS: 2.470 ppm Count: 40 Average Difference: -0.111 +/- 2.499 ppm DATA CS_STAT_INFO HA RMS: 0.323 ppm Count: 49 Average Difference: 0.065 +/- 0.319 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.922 ppm Count: 41 Average Difference: 2.282 +/- 1.848 ppm DATA CS_STAT_INFO CB RMS: 4.406 ppm Count: 33 Average Difference: 1.111 +/- 4.330 ppm DATA CS_STAT_INFO HN RMS: 0.544 ppm Count: 40 Average Difference: 0.119 +/- 0.538 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.135 4.135 4.134 0.001 RESID 2 (P): CA 60.105 60.105 61.929 -1.825 RESID 2 (P): CB 29.053 29.053 31.431 -2.378 RESID 3 (A): N 124.626 124.626 118.982 5.644 RESID 3 (A): HA 4.172 4.172 4.134 0.038 RESID 3 (A): CA 50.590 50.590 52.969 -2.379 RESID 3 (A): CB 15.910 15.910 18.800 -2.890 RESID 3 (A): H 8.259 8.259 8.265 -0.006 RESID 4 (W): N 117.335 117.335 112.911 4.424 RESID 4 (W): HA 4.269 4.269 4.620 -0.351 RESID 4 (W): CA 59.094 59.094 54.263 4.831 RESID 4 (W): CB 26.242 26.242 27.458 -1.216 RESID 4 (W): H 7.581 7.581 6.806 0.775 RESID 5 (C): N 117.878 117.878 118.276 -0.398 RESID 5 (C): HA 4.204 4.204 4.815 -0.611 RESID 5 (C): CA 55.113 55.113 58.358 -3.245 RESID 5 (C): CB 36.372 36.372 30.303 6.069 RESID 5 (C): H 7.880 7.880 7.050 0.830 RESID 6 (W): N 120.116 120.116 121.589 -1.473 RESID 6 (W): HA 4.379 4.379 3.280 1.099 RESID 6 (W): CA 57.046 57.046 60.038 -2.991 RESID 6 (W): CB 26.548 26.548 29.558 -3.010 RESID 6 (W): H 7.514 7.514 8.209 -0.695 RESID 7 (Y): N 117.617 117.617 115.588 2.029 RESID 7 (Y): HA 4.206 4.206 4.074 0.132 RESID 7 (Y): CA 57.356 57.356 58.483 -1.127 RESID 7 (Y): CB 35.592 35.592 37.001 -1.409 RESID 7 (Y): H 7.758 7.758 8.416 -0.658 RESID 8 (T): N 114.013 114.013 106.120 7.893 RESID 8 (T): HA 3.807 3.807 4.189 -0.382 RESID 8 (T): CA 63.506 63.506 63.294 0.212 RESID 8 (T): CB 65.965 65.965 67.544 -1.579 RESID 8 (T): H 7.843 7.843 8.275 -0.432 RESID 9 (L): N 121.631 121.631 120.791 0.840 RESID 9 (L): HA 3.940 3.940 4.272 -0.332 RESID 9 (L): CA 55.391 55.391 56.285 -0.894 RESID 9 (L): CB 38.675 38.675 42.526 -3.851 RESID 9 (L): H 7.750 7.750 8.087 -0.337 RESID 10 (A): N 120.229 120.229 118.665 1.564 RESID 10 (A): HA 4.005 4.005 3.894 0.111 RESID 10 (A): CA 51.634 51.634 52.905 -1.271 RESID 10 (A): CB 15.558 15.558 17.386 -1.828 RESID 10 (A): H 7.592 7.592 8.012 -0.420 RESID 11 (M): N 114.827 114.827 115.237 -0.410 RESID 11 (M): HA 3.800 3.800 3.655 0.145 RESID 11 (M): CA 55.416 55.416 55.568 -0.152 RESID 11 (M): CB 30.203 30.203 32.225 -2.022 RESID 11 (M): H 7.788 7.788 8.108 -0.320 RESID 12 (C): N 117.096 117.096 116.994 0.102 RESID 12 (C): HA 4.561 4.561 4.579 -0.018 RESID 12 (C): CA 55.551 55.551 58.655 -3.104 RESID 12 (C): CB 39.733 39.733 28.510 11.223 RESID 12 (C): H 8.155 8.155 7.490 0.665 RESID 13 (G): N 108.467 108.467 111.356 -2.889 RESID 13 (G): CA 43.469 43.469 46.118 -2.649 RESID 13 (G): H 8.112 8.112 8.715 -0.603 RESID 14 (A): N 121.448 121.448 121.434 0.014 RESID 14 (A): HA 4.300 4.300 4.519 -0.219 RESID 14 (A): CA 49.463 49.463 51.103 -1.640 RESID 14 (A): CB 16.347 16.347 19.336 -2.989 RESID 14 (A): H 7.662 7.662 7.786 -0.124 RESID 15 (G): N 104.928 104.928 107.131 -2.203 RESID 15 (G): CA 42.731 42.731 46.401 -3.670 RESID 15 (G): H 7.695 7.695 8.375 -0.680 RESID 16 (Y): N 118.658 118.658 119.702 -1.044 RESID 16 (Y): HA 4.465 4.465 4.482 -0.017 RESID 16 (Y): CA 55.219 55.219 59.601 -4.382 RESID 16 (Y): CB 36.059 36.059 39.906 -3.847 RESID 16 (Y): H 7.604 7.604 8.279 -0.675 RESID 17 (D): N 118.647 118.647 117.108 1.539 RESID 17 (D): HA 4.604 4.604 4.882 -0.278 RESID 17 (D): CA 50.298 50.298 53.338 -3.040 RESID 17 (D): CB 36.072 36.072 42.820 -6.748 RESID 17 (D): H 7.919 7.919 7.895 0.024 RESID 18 (S): N 116.466 116.466 116.685 -0.219 RESID 18 (S): HA 4.272 4.272 4.489 -0.217 RESID 18 (S): CA 55.383 55.383 58.214 -2.831 RESID 18 (S): CB 67.330 67.330 61.682 5.648 RESID 18 (S): H 8.039 8.039 8.496 -0.457 RESID 19 (G): N 111.185 111.185 110.651 0.534 RESID 19 (G): CA 44.274 44.274 46.064 -1.790 RESID 19 (G): H 8.331 8.331 8.018 0.313 RESID 20 (T): N 116.439 116.439 114.969 1.470 RESID 20 (T): HA 4.110 4.110 4.478 -0.368 RESID 20 (T): CA 62.430 62.430 62.956 -0.527 RESID 20 (T): CB 65.863 65.863 70.008 -4.145 RESID 20 (T): H 7.850 7.850 7.955 -0.105 RESID 21 (C): N 119.701 119.701 124.859 -5.158 RESID 21 (C): HA 4.273 4.273 4.637 -0.364 RESID 21 (C): CA 55.364 55.364 57.989 -2.625 RESID 21 (C): CB 38.016 38.016 30.763 7.253 RESID 21 (C): H 8.037 8.037 8.915 -0.878 RESID 22 (D): N 119.085 119.085 118.890 0.195 RESID 22 (D): HA 4.452 4.452 4.624 -0.172 RESID 22 (D): CA 53.927 53.927 54.695 -0.768 RESID 22 (D): CB 35.083 35.083 40.705 -5.622 RESID 22 (D): H 8.447 8.447 8.167 0.280 RESID 23 (Y): N 121.546 121.546 119.166 2.380 RESID 23 (Y): HA 4.125 4.125 4.368 -0.243 RESID 23 (Y): CA 58.305 58.305 61.131 -2.826 RESID 23 (Y): CB 35.723 35.723 37.903 -2.179 RESID 23 (Y): H 8.037 8.037 7.744 0.293 RESID 24 (M): N 120.054 120.054 116.546 3.508 RESID 24 (M): HA 4.123 4.123 4.171 -0.048 RESID 24 (M): CA 56.163 56.163 58.157 -1.994 RESID 24 (M): CB 28.747 28.747 30.204 -1.457 RESID 24 (M): H 8.459 8.459 8.088 0.371 RESID 25 (Y): N 120.358 120.358 118.808 1.550 RESID 25 (Y): HA 4.124 4.124 4.272 -0.148 RESID 25 (Y): CA 59.645 59.645 59.055 0.590 RESID 25 (Y): CB 35.510 35.510 37.412 -1.902 RESID 25 (Y): H 8.909 8.909 7.469 1.440 RESID 26 (S): N 112.447 112.447 112.156 0.291 RESID 26 (S): HA 4.124 4.124 4.376 -0.252 RESID 26 (S): CA 58.949 58.949 58.004 0.945 RESID 26 (S): CB 60.889 60.889 63.431 -2.542 RESID 26 (S): H 8.039 8.039 7.435 0.604 RESID 27 (H): N 116.202 116.202 116.791 -0.589 RESID 27 (H): HA 4.224 4.224 4.353 -0.129 RESID 27 (H): CA 55.406 55.406 56.793 -1.387 RESID 27 (H): CB 25.552 25.552 28.280 -2.728 RESID 27 (H): H 7.790 7.790 8.184 -0.394 RESID 28 (C): N 115.699 115.699 116.317 -0.618 RESID 28 (C): HA 4.225 4.225 4.697 -0.472 RESID 28 (C): CA 55.394 55.394 59.543 -4.149 RESID 28 (C): CB 39.479 39.479 28.201 11.278 RESID 28 (C): H 8.096 8.096 8.063 0.033 RESID 29 (F): N 115.898 115.898 119.472 -3.574 RESID 29 (F): HA 4.598 4.598 4.808 -0.210 RESID 29 (F): CA 55.053 55.053 57.032 -1.980 RESID 29 (F): CB 37.470 37.470 39.901 -2.431 RESID 29 (F): H 7.682 7.682 7.839 -0.157 RESID 30 (G): N 107.941 107.941 108.422 -0.481 RESID 30 (G): CA 42.894 42.894 46.871 -3.977 RESID 30 (G): H 7.577 7.577 8.787 -1.210 RESID 31 (V): N 115.625 115.625 114.495 1.130 RESID 31 (V): HA 4.048 4.048 4.189 -0.141 RESID 31 (V): CA 58.995 58.995 63.577 -4.582 RESID 31 (V): CB 30.343 30.343 32.451 -2.108 RESID 31 (V): H 7.584 7.584 8.084 -0.500 RESID 32 (K): N 123.707 123.707 117.904 5.803 RESID 32 (K): HA 4.196 4.196 4.656 -0.460 RESID 32 (K): CA 53.280 53.280 55.146 -1.866 RESID 32 (K): CB 30.389 30.389 35.021 -4.632 RESID 32 (K): H 8.002 8.002 7.910 0.092 RESID 33 (H): N 119.228 119.228 117.719 1.509 RESID 33 (H): HA 4.618 4.618 4.819 -0.201 RESID 33 (H): CA 52.353 52.353 55.468 -3.115 RESID 33 (H): CB 26.559 26.559 33.454 -6.895 RESID 33 (H): H 8.205 8.205 8.439 -0.234 RESID 34 (S): N 114.324 114.324 116.321 -1.997 RESID 34 (S): HA 4.329 4.329 4.479 -0.150 RESID 34 (S): CA 55.392 55.392 56.847 -1.455 RESID 34 (S): CB 61.072 61.072 63.951 -2.879 RESID 34 (S): H 7.814 7.814 7.977 -0.163 RESID 35 (S): N 117.133 117.133 121.499 -4.366 RESID 35 (S): HA 4.392 4.392 4.229 0.163 RESID 35 (S): CA 55.618 55.618 59.762 -4.144 RESID 35 (S): CB 61.247 61.247 63.194 -1.947 RESID 35 (S): H 8.185 8.185 8.641 -0.456 RESID 36 (G): N 107.839 107.839 108.075 -0.236 RESID 36 (G): CA 42.423 42.423 44.364 -1.941 RESID 36 (G): H 8.021 8.021 8.341 -0.320 RESID 37 (G): N 109.587 109.587 106.901 2.686 RESID 37 (G): CA 42.587 42.587 44.913 -2.326 RESID 37 (G): H 8.159 8.159 8.130 0.029 RESID 38 (G): N 107.839 107.839 106.482 1.357 RESID 38 (G): CA 42.423 42.423 45.919 -3.497 RESID 38 (G): H 8.047 8.047 8.613 -0.566 RESID 39 (G): N 107.993 107.993 109.950 -1.957 RESID 39 (G): CA 42.543 42.543 45.002 -2.459 RESID 39 (G): H 8.095 8.095 8.562 -0.467 RESID 40 (S): N 116.643 116.643 117.524 -0.881 RESID 40 (S): HA 4.394 4.394 4.749 -0.355 RESID 40 (S): CA 55.388 55.388 57.760 -2.372 RESID 40 (S): CB 61.227 61.227 63.280 -2.053 RESID 40 (S): H 8.079 8.079 8.683 -0.604 RESID 41 (Y): N 120.646 120.646 119.156 1.490 RESID 41 (Y): HA 4.451 4.451 4.446 0.005 RESID 41 (Y): CA 55.125 55.125 58.959 -3.834 RESID 41 (Y): CB 36.013 36.013 37.270 -1.257 RESID 41 (Y): H 7.854 7.854 8.072 -0.218 RESID 42 (H): N 118.252 118.252 118.214 0.038 RESID 42 (H): HA 4.607 4.607 3.948 0.659 RESID 42 (H): CA 51.920 51.920 56.147 -4.227 RESID 42 (H): CB 27.108 27.108 29.987 -2.879 RESID 42 (H): H 7.806 7.806 7.925 -0.119 N HA C CA CB H RESID 3 (A): 5.644 0.038 ----- -2.379 -2.890 -0.006 RESID 4 (W): 4.424 -0.351 ----- 4.831 -1.216 0.775 RESID 5 (C): -0.398 -0.611 ----- -3.245 6.069 0.830 RESID 6 (W): -1.473 1.099 ----- -2.991 -3.010 -0.695 RESID 7 (Y): 2.029 0.132 ----- -1.127 -1.409 -0.658 RESID 8 (T): 7.893 -0.382 ----- 0.212 -1.579 -0.432 RESID 9 (L): 0.840 -0.332 ----- -0.894 -3.851 -0.337 RESID 10 (A): 1.564 0.111 ----- -1.271 -1.828 -0.420 RESID 11 (M): -0.410 0.145 ----- -0.152 -2.022 -0.320 RESID 12 (C): 0.102 -0.018 ----- -3.104 11.223 0.665 RESID 13 (G): -2.889 ----- ----- -2.649 ----- -0.603 RESID 14 (A): 0.014 -0.219 ----- -1.640 -2.989 -0.124 RESID 15 (G): -2.203 ----- ----- -3.670 ----- -0.680 RESID 16 (Y): -1.044 -0.017 ----- -4.382 -3.847 -0.675 RESID 17 (D): 1.539 -0.278 ----- -3.040 -6.748 0.024 RESID 18 (S): -0.219 -0.217 ----- -2.831 5.648 -0.457 RESID 19 (G): 0.534 ----- ----- -1.790 ----- 0.313 RESID 20 (T): 1.470 -0.368 ----- -0.527 -4.145 -0.105 RESID 21 (C): -5.158 -0.364 ----- -2.625 7.253 -0.878 RESID 22 (D): 0.195 -0.172 ----- -0.768 -5.622 0.280 RESID 23 (Y): 2.380 -0.243 ----- -2.826 -2.179 0.293 RESID 24 (M): 3.508 -0.048 ----- -1.994 -1.457 0.371 RESID 25 (Y): 1.550 -0.148 ----- 0.590 -1.902 1.440 RESID 26 (S): 0.291 -0.252 ----- 0.945 -2.542 0.604 RESID 27 (H): -0.589 -0.129 ----- -1.387 -2.728 -0.394 RESID 28 (C): -0.618 -0.472 ----- -4.149 11.278 0.033 RESID 29 (F): -3.574 -0.210 ----- -1.980 -2.431 -0.157 RESID 30 (G): -0.481 ----- ----- -3.977 ----- -1.210 RESID 31 (V): 1.130 -0.141 ----- -4.582 -2.108 -0.500 RESID 32 (K): 5.803 -0.460 ----- -1.866 -4.632 0.092 RESID 33 (H): 1.509 -0.201 ----- -3.115 -6.895 -0.234 RESID 34 (S): -1.997 -0.150 ----- -1.455 -2.879 -0.163 RESID 35 (S): -4.366 0.163 ----- -4.144 -1.947 -0.456 RESID 36 (G): -0.236 ----- ----- -1.941 ----- -0.320 RESID 37 (G): 2.686 ----- ----- -2.326 ----- 0.029 RESID 38 (G): 1.357 ----- ----- -3.497 ----- -0.566 RESID 39 (G): -1.957 ----- ----- -2.459 ----- -0.467 RESID 40 (S): -0.881 -0.355 ----- -2.372 -2.053 -0.604 RESID 41 (Y): 1.490 0.005 ----- -3.834 -1.257 -0.218 RESID 42 (H): 0.038 0.659 ----- -4.227 -2.879 -0.119 DATA CS_STAT_INFO N RMS: 2.644 ppm Count: 40 Average Difference: -0.487 +/- 2.632 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 49 Average Difference: 0.052 +/- 0.299 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.736 ppm Count: 41 Average Difference: 2.109 +/- 1.765 ppm DATA CS_STAT_INFO CB RMS: 4.518 ppm Count: 33 Average Difference: 1.211 +/- 4.421 ppm DATA CS_STAT_INFO HN RMS: 0.539 ppm Count: 40 Average Difference: 0.151 +/- 0.524 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.135 4.135 4.178 -0.043 RESID 2 (P): CA 60.105 60.105 61.889 -1.784 RESID 2 (P): CB 29.053 29.053 31.603 -2.550 RESID 3 (A): N 124.626 124.626 120.334 4.292 RESID 3 (A): HA 4.172 4.172 3.995 0.177 RESID 3 (A): CA 50.590 50.590 53.061 -2.471 RESID 3 (A): CB 15.910 15.910 18.947 -3.037 RESID 3 (A): H 8.259 8.259 8.198 0.061 RESID 4 (W): N 117.335 117.335 112.745 4.590 RESID 4 (W): HA 4.269 4.269 4.628 -0.359 RESID 4 (W): CA 59.094 59.094 53.844 5.250 RESID 4 (W): CB 26.242 26.242 27.810 -1.568 RESID 4 (W): H 7.581 7.581 6.753 0.828 RESID 5 (C): N 117.878 117.878 118.712 -0.834 RESID 5 (C): HA 4.204 4.204 4.801 -0.597 RESID 5 (C): CA 55.113 55.113 58.358 -3.245 RESID 5 (C): CB 36.372 36.372 30.006 6.366 RESID 5 (C): H 7.880 7.880 7.176 0.704 RESID 6 (W): N 120.116 120.116 121.594 -1.478 RESID 6 (W): HA 4.379 4.379 3.326 1.053 RESID 6 (W): CA 57.046 57.046 60.292 -3.246 RESID 6 (W): CB 26.548 26.548 29.597 -3.049 RESID 6 (W): H 7.514 7.514 8.402 -0.888 RESID 7 (Y): N 117.617 117.617 115.677 1.940 RESID 7 (Y): HA 4.206 4.206 4.086 0.120 RESID 7 (Y): CA 57.356 57.356 58.468 -1.112 RESID 7 (Y): CB 35.592 35.592 37.004 -1.411 RESID 7 (Y): H 7.758 7.758 8.401 -0.643 RESID 8 (T): N 114.013 114.013 106.086 7.927 RESID 8 (T): HA 3.807 3.807 4.212 -0.405 RESID 8 (T): CA 63.506 63.506 63.180 0.326 RESID 8 (T): CB 65.965 65.965 67.588 -1.623 RESID 8 (T): H 7.843 7.843 8.277 -0.434 RESID 9 (L): N 121.631 121.631 120.846 0.785 RESID 9 (L): HA 3.940 3.940 4.320 -0.380 RESID 9 (L): CA 55.391 55.391 56.205 -0.814 RESID 9 (L): CB 38.675 38.675 42.610 -3.935 RESID 9 (L): H 7.750 7.750 7.964 -0.214 RESID 10 (A): N 120.229 120.229 119.431 0.798 RESID 10 (A): HA 4.005 4.005 3.938 0.067 RESID 10 (A): CA 51.634 51.634 52.818 -1.184 RESID 10 (A): CB 15.558 15.558 17.300 -1.742 RESID 10 (A): H 7.592 7.592 8.101 -0.509 RESID 11 (M): N 114.827 114.827 113.733 1.094 RESID 11 (M): HA 3.800 3.800 4.361 -0.561 RESID 11 (M): CA 55.416 55.416 56.951 -1.535 RESID 11 (M): CB 30.203 30.203 32.511 -2.308 RESID 11 (M): H 7.788 7.788 7.985 -0.197 RESID 12 (C): N 117.096 117.096 119.898 -2.802 RESID 12 (C): HA 4.561 4.561 4.361 0.200 RESID 12 (C): CA 55.551 55.551 61.380 -5.830 RESID 12 (C): CB 39.733 39.733 27.007 12.726 RESID 12 (C): H 8.155 8.155 7.963 0.192 RESID 13 (G): N 108.467 108.467 111.476 -3.009 RESID 13 (G): CA 43.469 43.469 45.987 -2.518 RESID 13 (G): H 8.112 8.112 8.843 -0.731 RESID 14 (A): N 121.448 121.448 121.268 0.180 RESID 14 (A): HA 4.300 4.300 4.496 -0.196 RESID 14 (A): CA 49.463 49.463 51.708 -2.245 RESID 14 (A): CB 16.347 16.347 19.525 -3.178 RESID 14 (A): H 7.662 7.662 7.718 -0.056 RESID 15 (G): N 104.928 104.928 107.810 -2.882 RESID 15 (G): CA 42.731 42.731 46.651 -3.920 RESID 15 (G): H 7.695 7.695 8.358 -0.663 RESID 16 (Y): N 118.658 118.658 118.757 -0.099 RESID 16 (Y): HA 4.465 4.465 4.535 -0.070 RESID 16 (Y): CA 55.219 55.219 58.939 -3.720 RESID 16 (Y): CB 36.059 36.059 40.236 -4.177 RESID 16 (Y): H 7.604 7.604 8.321 -0.717 RESID 17 (D): N 118.647 118.647 117.453 1.194 RESID 17 (D): HA 4.604 4.604 4.804 -0.200 RESID 17 (D): CA 50.298 50.298 53.435 -3.137 RESID 17 (D): CB 36.072 36.072 43.097 -7.025 RESID 17 (D): H 7.919 7.919 7.812 0.107 RESID 18 (S): N 116.466 116.466 116.468 -0.002 RESID 18 (S): HA 4.272 4.272 4.502 -0.230 RESID 18 (S): CA 55.383 55.383 58.300 -2.917 RESID 18 (S): CB 67.330 67.330 61.792 5.538 RESID 18 (S): H 8.039 8.039 8.564 -0.525 RESID 19 (G): N 111.185 111.185 110.062 1.123 RESID 19 (G): CA 44.274 44.274 46.094 -1.820 RESID 19 (G): H 8.331 8.331 7.957 0.374 RESID 20 (T): N 116.439 116.439 113.988 2.451 RESID 20 (T): HA 4.110 4.110 4.426 -0.316 RESID 20 (T): CA 62.430 62.430 61.971 0.459 RESID 20 (T): CB 65.863 65.863 70.141 -4.278 RESID 20 (T): H 7.850 7.850 7.646 0.204 RESID 21 (C): N 119.701 119.701 125.019 -5.318 RESID 21 (C): HA 4.273 4.273 4.620 -0.347 RESID 21 (C): CA 55.364 55.364 58.191 -2.827 RESID 21 (C): CB 38.016 38.016 29.975 8.041 RESID 21 (C): H 8.037 8.037 8.921 -0.884 RESID 22 (D): N 119.085 119.085 118.933 0.152 RESID 22 (D): HA 4.452 4.452 4.577 -0.125 RESID 22 (D): CA 53.927 53.927 54.905 -0.978 RESID 22 (D): CB 35.083 35.083 40.875 -5.792 RESID 22 (D): H 8.447 8.447 8.309 0.138 RESID 23 (Y): N 121.546 121.546 119.746 1.800 RESID 23 (Y): HA 4.125 4.125 4.315 -0.190 RESID 23 (Y): CA 58.305 58.305 61.348 -3.043 RESID 23 (Y): CB 35.723 35.723 38.306 -2.583 RESID 23 (Y): H 8.037 8.037 8.212 -0.175 RESID 24 (M): N 120.054 120.054 116.466 3.588 RESID 24 (M): HA 4.123 4.123 4.309 -0.186 RESID 24 (M): CA 56.163 56.163 57.629 -1.466 RESID 24 (M): CB 28.747 28.747 30.906 -2.159 RESID 24 (M): H 8.459 8.459 7.891 0.568 RESID 25 (Y): N 120.358 120.358 119.161 1.197 RESID 25 (Y): HA 4.124 4.124 4.273 -0.149 RESID 25 (Y): CA 59.645 59.645 59.699 -0.054 RESID 25 (Y): CB 35.510 35.510 37.639 -2.129 RESID 25 (Y): H 8.909 8.909 7.524 1.385 RESID 26 (S): N 112.447 112.447 111.667 0.780 RESID 26 (S): HA 4.124 4.124 4.470 -0.346 RESID 26 (S): CA 58.949 58.949 58.578 0.372 RESID 26 (S): CB 60.889 60.889 63.621 -2.732 RESID 26 (S): H 8.039 8.039 7.502 0.537 RESID 27 (H): N 116.202 116.202 116.803 -0.601 RESID 27 (H): HA 4.224 4.224 4.383 -0.159 RESID 27 (H): CA 55.406 55.406 56.814 -1.408 RESID 27 (H): CB 25.552 25.552 27.949 -2.397 RESID 27 (H): H 7.790 7.790 7.943 -0.153 RESID 28 (C): N 115.699 115.699 116.438 -0.739 RESID 28 (C): HA 4.225 4.225 4.722 -0.497 RESID 28 (C): CA 55.394 55.394 59.757 -4.363 RESID 28 (C): CB 39.479 39.479 28.381 11.098 RESID 28 (C): H 8.096 8.096 8.115 -0.019 RESID 29 (F): N 115.898 115.898 119.026 -3.128 RESID 29 (F): HA 4.598 4.598 4.849 -0.251 RESID 29 (F): CA 55.053 55.053 57.803 -2.750 RESID 29 (F): CB 37.470 37.470 40.749 -3.280 RESID 29 (F): H 7.682 7.682 7.842 -0.160 RESID 30 (G): N 107.941 107.941 107.669 0.272 RESID 30 (G): CA 42.894 42.894 46.601 -3.707 RESID 30 (G): H 7.577 7.577 8.808 -1.231 RESID 31 (V): N 115.625 115.625 115.852 -0.227 RESID 31 (V): HA 4.048 4.048 4.261 -0.213 RESID 31 (V): CA 58.995 58.995 62.531 -3.536 RESID 31 (V): CB 30.343 30.343 32.163 -1.821 RESID 31 (V): H 7.584 7.584 8.147 -0.563 RESID 32 (K): N 123.707 123.707 121.513 2.194 RESID 32 (K): HA 4.196 4.196 3.931 0.265 RESID 32 (K): CA 53.280 53.280 56.633 -3.353 RESID 32 (K): CB 30.389 30.389 32.214 -1.825 RESID 32 (K): H 8.002 8.002 7.770 0.232 RESID 33 (H): N 119.228 119.228 120.000 -0.772 RESID 33 (H): HA 4.618 4.618 4.662 -0.044 RESID 33 (H): CA 52.353 52.353 54.888 -2.535 RESID 33 (H): CB 26.559 26.559 30.780 -4.221 RESID 33 (H): H 8.205 8.205 8.491 -0.286 RESID 34 (S): N 114.324 114.324 120.152 -5.828 RESID 34 (S): HA 4.329 4.329 4.388 -0.059 RESID 34 (S): CA 55.392 55.392 58.068 -2.676 RESID 34 (S): CB 61.072 61.072 63.668 -2.596 RESID 34 (S): H 7.814 7.814 8.450 -0.636 RESID 35 (S): N 117.133 117.133 120.180 -3.047 RESID 35 (S): HA 4.392 4.392 4.359 0.033 RESID 35 (S): CA 55.618 55.618 58.475 -2.857 RESID 35 (S): CB 61.247 61.247 62.493 -1.246 RESID 35 (S): H 8.185 8.185 8.496 -0.311 RESID 36 (G): N 107.839 107.839 112.832 -4.993 RESID 36 (G): CA 42.423 42.423 45.119 -2.696 RESID 36 (G): H 8.021 8.021 8.216 -0.195 RESID 37 (G): N 109.587 109.587 109.140 0.447 RESID 37 (G): CA 42.587 42.587 44.884 -2.297 RESID 37 (G): H 8.159 8.159 7.962 0.197 RESID 38 (G): N 107.839 107.839 107.853 -0.014 RESID 38 (G): CA 42.423 42.423 45.370 -2.947 RESID 38 (G): H 8.047 8.047 8.474 -0.427 RESID 39 (G): N 107.993 107.993 106.638 1.355 RESID 39 (G): CA 42.543 42.543 44.323 -1.780 RESID 39 (G): H 8.095 8.095 8.219 -0.124 RESID 40 (S): N 116.643 116.643 116.805 -0.162 RESID 40 (S): HA 4.394 4.394 4.729 -0.335 RESID 40 (S): CA 55.388 55.388 57.989 -2.601 RESID 40 (S): CB 61.227 61.227 64.081 -2.854 RESID 40 (S): H 8.079 8.079 8.462 -0.383 RESID 41 (Y): N 120.646 120.646 124.007 -3.361 RESID 41 (Y): HA 4.451 4.451 4.449 0.002 RESID 41 (Y): CA 55.125 55.125 59.482 -4.357 RESID 41 (Y): CB 36.013 36.013 37.925 -1.912 RESID 41 (Y): H 7.854 7.854 9.044 -1.190 RESID 42 (H): N 118.252 118.252 118.975 -0.723 RESID 42 (H): HA 4.607 4.607 4.040 0.567 RESID 42 (H): CA 51.920 51.920 55.954 -4.034 RESID 42 (H): CB 27.108 27.108 29.676 -2.568 RESID 42 (H): H 7.806 7.806 7.932 -0.126 N HA C CA CB H RESID 3 (A): 4.292 0.177 ----- -2.471 -3.037 0.061 RESID 4 (W): 4.590 -0.359 ----- 5.250 -1.568 0.828 RESID 5 (C): -0.834 -0.597 ----- -3.245 6.366 0.704 RESID 6 (W): -1.478 1.053 ----- -3.246 -3.049 -0.888 RESID 7 (Y): 1.940 0.120 ----- -1.112 -1.411 -0.643 RESID 8 (T): 7.927 -0.405 ----- 0.326 -1.623 -0.434 RESID 9 (L): 0.785 -0.380 ----- -0.814 -3.935 -0.214 RESID 10 (A): 0.798 0.067 ----- -1.184 -1.742 -0.509 RESID 11 (M): 1.094 -0.561 ----- -1.535 -2.308 -0.197 RESID 12 (C): -2.802 0.200 ----- -5.830 12.726 0.192 RESID 13 (G): -3.009 ----- ----- -2.518 ----- -0.731 RESID 14 (A): 0.180 -0.196 ----- -2.245 -3.178 -0.056 RESID 15 (G): -2.882 ----- ----- -3.920 ----- -0.663 RESID 16 (Y): -0.099 -0.070 ----- -3.720 -4.177 -0.717 RESID 17 (D): 1.194 -0.200 ----- -3.137 -7.025 0.107 RESID 18 (S): -0.002 -0.230 ----- -2.917 5.538 -0.525 RESID 19 (G): 1.123 ----- ----- -1.820 ----- 0.374 RESID 20 (T): 2.451 -0.316 ----- 0.459 -4.278 0.204 RESID 21 (C): -5.318 -0.347 ----- -2.827 8.041 -0.884 RESID 22 (D): 0.152 -0.125 ----- -0.978 -5.792 0.138 RESID 23 (Y): 1.800 -0.190 ----- -3.043 -2.583 -0.175 RESID 24 (M): 3.588 -0.186 ----- -1.466 -2.159 0.568 RESID 25 (Y): 1.197 -0.149 ----- -0.054 -2.129 1.385 RESID 26 (S): 0.780 -0.346 ----- 0.372 -2.732 0.537 RESID 27 (H): -0.601 -0.159 ----- -1.408 -2.397 -0.153 RESID 28 (C): -0.739 -0.497 ----- -4.363 11.098 -0.019 RESID 29 (F): -3.128 -0.251 ----- -2.750 -3.280 -0.160 RESID 30 (G): 0.272 ----- ----- -3.707 ----- -1.231 RESID 31 (V): -0.227 -0.213 ----- -3.536 -1.821 -0.563 RESID 32 (K): 2.194 0.265 ----- -3.353 -1.825 0.232 RESID 33 (H): -0.772 -0.044 ----- -2.535 -4.221 -0.286 RESID 34 (S): -5.828 -0.059 ----- -2.676 -2.596 -0.636 RESID 35 (S): -3.047 0.033 ----- -2.857 -1.246 -0.311 RESID 36 (G): -4.993 ----- ----- -2.696 ----- -0.195 RESID 37 (G): 0.447 ----- ----- -2.297 ----- 0.197 RESID 38 (G): -0.014 ----- ----- -2.947 ----- -0.427 RESID 39 (G): 1.355 ----- ----- -1.780 ----- -0.124 RESID 40 (S): -0.162 -0.335 ----- -2.601 -2.854 -0.383 RESID 41 (Y): -3.361 0.002 ----- -4.357 -1.912 -1.190 RESID 42 (H): -0.723 0.567 ----- -4.034 -2.568 -0.126 DATA CS_STAT_INFO N RMS: 2.693 ppm Count: 40 Average Difference: 0.047 +/- 2.727 ppm DATA CS_STAT_INFO HA RMS: 0.323 ppm Count: 49 Average Difference: 0.084 +/- 0.315 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.858 ppm Count: 41 Average Difference: 2.228 +/- 1.812 ppm DATA CS_STAT_INFO CB RMS: 4.595 ppm Count: 33 Average Difference: 1.098 +/- 4.531 ppm DATA CS_STAT_INFO HN RMS: 0.562 ppm Count: 40 Average Difference: 0.173 +/- 0.542 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.135 4.135 4.168 -0.033 RESID 2 (P): CA 60.105 60.105 61.945 -1.840 RESID 2 (P): CB 29.053 29.053 31.467 -2.414 RESID 3 (A): N 124.626 124.626 119.026 5.600 RESID 3 (A): HA 4.172 4.172 4.095 0.077 RESID 3 (A): CA 50.590 50.590 52.965 -2.375 RESID 3 (A): CB 15.910 15.910 18.787 -2.877 RESID 3 (A): H 8.259 8.259 8.284 -0.025 RESID 4 (W): N 117.335 117.335 112.680 4.655 RESID 4 (W): HA 4.269 4.269 4.715 -0.446 RESID 4 (W): CA 59.094 59.094 54.342 4.752 RESID 4 (W): CB 26.242 26.242 27.891 -1.649 RESID 4 (W): H 7.581 7.581 6.832 0.749 RESID 5 (C): N 117.878 117.878 118.720 -0.842 RESID 5 (C): HA 4.204 4.204 4.805 -0.601 RESID 5 (C): CA 55.113 55.113 58.550 -3.437 RESID 5 (C): CB 36.372 36.372 30.167 6.205 RESID 5 (C): H 7.880 7.880 7.102 0.778 RESID 6 (W): N 120.116 120.116 121.629 -1.513 RESID 6 (W): HA 4.379 4.379 3.347 1.032 RESID 6 (W): CA 57.046 57.046 60.459 -3.413 RESID 6 (W): CB 26.548 26.548 29.593 -3.046 RESID 6 (W): H 7.514 7.514 8.422 -0.908 RESID 7 (Y): N 117.617 117.617 114.856 2.761 RESID 7 (Y): HA 4.206 4.206 4.137 0.069 RESID 7 (Y): CA 57.356 57.356 58.238 -0.882 RESID 7 (Y): CB 35.592 35.592 37.204 -1.612 RESID 7 (Y): H 7.758 7.758 8.418 -0.659 RESID 8 (T): N 114.013 114.013 106.817 7.196 RESID 8 (T): HA 3.807 3.807 4.206 -0.399 RESID 8 (T): CA 63.506 63.506 63.432 0.074 RESID 8 (T): CB 65.965 65.965 67.315 -1.350 RESID 8 (T): H 7.843 7.843 8.455 -0.612 RESID 9 (L): N 121.631 121.631 121.643 -0.012 RESID 9 (L): HA 3.940 3.940 4.311 -0.371 RESID 9 (L): CA 55.391 55.391 56.354 -0.963 RESID 9 (L): CB 38.675 38.675 42.510 -3.835 RESID 9 (L): H 7.750 7.750 7.923 -0.173 RESID 10 (A): N 120.229 120.229 119.305 0.924 RESID 10 (A): HA 4.005 4.005 3.930 0.075 RESID 10 (A): CA 51.634 51.634 52.775 -1.141 RESID 10 (A): CB 15.558 15.558 17.291 -1.733 RESID 10 (A): H 7.592 7.592 8.064 -0.472 RESID 11 (M): N 114.827 114.827 113.851 0.976 RESID 11 (M): HA 3.800 3.800 4.410 -0.610 RESID 11 (M): CA 55.416 55.416 56.581 -1.165 RESID 11 (M): CB 30.203 30.203 32.790 -2.587 RESID 11 (M): H 7.788 7.788 8.027 -0.239 RESID 12 (C): N 117.096 117.096 119.783 -2.687 RESID 12 (C): HA 4.561 4.561 4.439 0.122 RESID 12 (C): CA 55.551 55.551 61.038 -5.487 RESID 12 (C): CB 39.733 39.733 27.100 12.633 RESID 12 (C): H 8.155 8.155 7.970 0.185 RESID 13 (G): N 108.467 108.467 111.563 -3.096 RESID 13 (G): CA 43.469 43.469 45.998 -2.529 RESID 13 (G): H 8.112 8.112 8.886 -0.774 RESID 14 (A): N 121.448 121.448 121.278 0.170 RESID 14 (A): HA 4.300 4.300 4.511 -0.211 RESID 14 (A): CA 49.463 49.463 51.528 -2.065 RESID 14 (A): CB 16.347 16.347 19.499 -3.152 RESID 14 (A): H 7.662 7.662 7.732 -0.070 RESID 15 (G): N 104.928 104.928 107.818 -2.890 RESID 15 (G): CA 42.731 42.731 46.675 -3.943 RESID 15 (G): H 7.695 7.695 8.338 -0.643 RESID 16 (Y): N 118.658 118.658 119.040 -0.382 RESID 16 (Y): HA 4.465 4.465 4.486 -0.021 RESID 16 (Y): CA 55.219 55.219 59.293 -4.074 RESID 16 (Y): CB 36.059 36.059 40.003 -3.944 RESID 16 (Y): H 7.604 7.604 8.296 -0.692 RESID 17 (D): N 118.647 118.647 117.316 1.331 RESID 17 (D): HA 4.604 4.604 4.806 -0.202 RESID 17 (D): CA 50.298 50.298 53.331 -3.033 RESID 17 (D): CB 36.072 36.072 43.044 -6.973 RESID 17 (D): H 7.919 7.919 7.835 0.084 RESID 18 (S): N 116.466 116.466 116.352 0.114 RESID 18 (S): HA 4.272 4.272 4.494 -0.222 RESID 18 (S): CA 55.383 55.383 58.268 -2.885 RESID 18 (S): CB 67.330 67.330 61.852 5.478 RESID 18 (S): H 8.039 8.039 8.540 -0.501 RESID 19 (G): N 111.185 111.185 110.276 0.909 RESID 19 (G): CA 44.274 44.274 46.078 -1.804 RESID 19 (G): H 8.331 8.331 7.909 0.422 RESID 20 (T): N 116.439 116.439 113.958 2.481 RESID 20 (T): HA 4.110 4.110 4.462 -0.352 RESID 20 (T): CA 62.430 62.430 62.576 -0.146 RESID 20 (T): CB 65.863 65.863 70.505 -4.642 RESID 20 (T): H 7.850 7.850 7.651 0.199 RESID 21 (C): N 119.701 119.701 124.669 -4.968 RESID 21 (C): HA 4.273 4.273 4.631 -0.358 RESID 21 (C): CA 55.364 55.364 57.967 -2.603 RESID 21 (C): CB 38.016 38.016 30.428 7.588 RESID 21 (C): H 8.037 8.037 8.837 -0.800 RESID 22 (D): N 119.085 119.085 118.956 0.129 RESID 22 (D): HA 4.452 4.452 4.550 -0.098 RESID 22 (D): CA 53.927 53.927 54.882 -0.955 RESID 22 (D): CB 35.083 35.083 40.889 -5.806 RESID 22 (D): H 8.447 8.447 8.288 0.159 RESID 23 (Y): N 121.546 121.546 119.826 1.720 RESID 23 (Y): HA 4.125 4.125 4.305 -0.180 RESID 23 (Y): CA 58.305 58.305 61.325 -3.020 RESID 23 (Y): CB 35.723 35.723 38.258 -2.535 RESID 23 (Y): H 8.037 8.037 8.180 -0.143 RESID 24 (M): N 120.054 120.054 116.461 3.593 RESID 24 (M): HA 4.123 4.123 4.316 -0.193 RESID 24 (M): CA 56.163 56.163 57.620 -1.457 RESID 24 (M): CB 28.747 28.747 30.889 -2.142 RESID 24 (M): H 8.459 8.459 7.885 0.574 RESID 25 (Y): N 120.358 120.358 117.949 2.409 RESID 25 (Y): HA 4.124 4.124 4.243 -0.119 RESID 25 (Y): CA 59.645 59.645 60.089 -0.444 RESID 25 (Y): CB 35.510 35.510 37.871 -2.361 RESID 25 (Y): H 8.909 8.909 7.417 1.492 RESID 26 (S): N 112.447 112.447 112.752 -0.305 RESID 26 (S): HA 4.124 4.124 4.505 -0.381 RESID 26 (S): CA 58.949 58.949 58.043 0.906 RESID 26 (S): CB 60.889 60.889 62.813 -1.924 RESID 26 (S): H 8.039 8.039 7.441 0.598 RESID 27 (H): N 116.202 116.202 115.553 0.649 RESID 27 (H): HA 4.224 4.224 4.367 -0.143 RESID 27 (H): CA 55.406 55.406 57.338 -1.932 RESID 27 (H): CB 25.552 25.552 27.020 -1.468 RESID 27 (H): H 7.790 7.790 7.837 -0.047 RESID 28 (C): N 115.699 115.699 116.462 -0.763 RESID 28 (C): HA 4.225 4.225 4.826 -0.601 RESID 28 (C): CA 55.394 55.394 59.653 -4.259 RESID 28 (C): CB 39.479 39.479 28.730 10.749 RESID 28 (C): H 8.096 8.096 8.104 -0.008 RESID 29 (F): N 115.898 115.898 119.143 -3.245 RESID 29 (F): HA 4.598 4.598 4.930 -0.332 RESID 29 (F): CA 55.053 55.053 57.821 -2.768 RESID 29 (F): CB 37.470 37.470 40.839 -3.369 RESID 29 (F): H 7.682 7.682 7.828 -0.146 RESID 30 (G): N 107.941 107.941 107.920 0.021 RESID 30 (G): CA 42.894 42.894 46.162 -3.268 RESID 30 (G): H 7.577 7.577 8.846 -1.269 RESID 31 (V): N 115.625 115.625 111.254 4.371 RESID 31 (V): HA 4.048 4.048 4.243 -0.195 RESID 31 (V): CA 58.995 58.995 62.127 -3.132 RESID 31 (V): CB 30.343 30.343 32.547 -2.204 RESID 31 (V): H 7.584 7.584 7.777 -0.193 RESID 32 (K): N 123.707 123.707 119.596 4.111 RESID 32 (K): HA 4.196 4.196 3.823 0.373 RESID 32 (K): CA 53.280 53.280 56.335 -3.055 RESID 32 (K): CB 30.389 30.389 32.298 -1.909 RESID 32 (K): H 8.002 8.002 7.587 0.415 RESID 33 (H): N 119.228 119.228 119.025 0.203 RESID 33 (H): HA 4.618 4.618 4.771 -0.153 RESID 33 (H): CA 52.353 52.353 55.929 -3.576 RESID 33 (H): CB 26.559 26.559 30.805 -4.246 RESID 33 (H): H 8.205 8.205 8.558 -0.353 RESID 34 (S): N 114.324 114.324 121.079 -6.755 RESID 34 (S): HA 4.329 4.329 4.257 0.072 RESID 34 (S): CA 55.392 55.392 61.066 -5.674 RESID 34 (S): CB 61.072 61.072 63.291 -2.219 RESID 34 (S): H 7.814 7.814 9.034 -1.220 RESID 35 (S): N 117.133 117.133 116.442 0.691 RESID 35 (S): HA 4.392 4.392 4.376 0.016 RESID 35 (S): CA 55.618 55.618 59.897 -4.279 RESID 35 (S): CB 61.247 61.247 63.323 -2.076 RESID 35 (S): H 8.185 8.185 8.267 -0.082 RESID 36 (G): N 107.839 107.839 108.821 -0.982 RESID 36 (G): CA 42.423 42.423 46.142 -3.719 RESID 36 (G): H 8.021 8.021 8.662 -0.641 RESID 37 (G): N 109.587 109.587 109.562 0.025 RESID 37 (G): CA 42.587 42.587 45.024 -2.437 RESID 37 (G): H 8.159 8.159 8.137 0.022 RESID 38 (G): N 107.839 107.839 109.494 -1.655 RESID 38 (G): CA 42.423 42.423 46.142 -3.719 RESID 38 (G): H 8.047 8.047 8.183 -0.136 RESID 39 (G): N 107.993 107.993 108.487 -0.494 RESID 39 (G): CA 42.543 42.543 44.531 -1.988 RESID 39 (G): H 8.095 8.095 7.985 0.110 RESID 40 (S): N 116.643 116.643 117.402 -0.759 RESID 40 (S): HA 4.394 4.394 4.703 -0.309 RESID 40 (S): CA 55.388 55.388 58.410 -3.022 RESID 40 (S): CB 61.227 61.227 63.218 -1.991 RESID 40 (S): H 8.079 8.079 8.678 -0.599 RESID 41 (Y): N 120.646 120.646 122.246 -1.600 RESID 41 (Y): HA 4.451 4.451 4.338 0.113 RESID 41 (Y): CA 55.125 55.125 57.924 -2.799 RESID 41 (Y): CB 36.013 36.013 37.321 -1.308 RESID 41 (Y): H 7.854 7.854 8.419 -0.565 RESID 42 (H): N 118.252 118.252 118.979 -0.727 RESID 42 (H): HA 4.607 4.607 3.813 0.794 RESID 42 (H): CA 51.920 51.920 56.843 -4.923 RESID 42 (H): CB 27.108 27.108 29.662 -2.554 RESID 42 (H): H 7.806 7.806 8.238 -0.432 N HA C CA CB H RESID 3 (A): 5.600 0.077 ----- -2.375 -2.877 -0.025 RESID 4 (W): 4.655 -0.446 ----- 4.752 -1.649 0.749 RESID 5 (C): -0.842 -0.601 ----- -3.437 6.205 0.778 RESID 6 (W): -1.513 1.032 ----- -3.413 -3.046 -0.908 RESID 7 (Y): 2.761 0.069 ----- -0.882 -1.612 -0.659 RESID 8 (T): 7.196 -0.399 ----- 0.074 -1.350 -0.612 RESID 9 (L): -0.012 -0.371 ----- -0.963 -3.835 -0.173 RESID 10 (A): 0.924 0.075 ----- -1.141 -1.733 -0.472 RESID 11 (M): 0.976 -0.610 ----- -1.165 -2.587 -0.239 RESID 12 (C): -2.687 0.122 ----- -5.487 12.633 0.185 RESID 13 (G): -3.096 ----- ----- -2.529 ----- -0.774 RESID 14 (A): 0.170 -0.211 ----- -2.065 -3.152 -0.070 RESID 15 (G): -2.890 ----- ----- -3.943 ----- -0.643 RESID 16 (Y): -0.382 -0.021 ----- -4.074 -3.944 -0.692 RESID 17 (D): 1.331 -0.202 ----- -3.033 -6.973 0.084 RESID 18 (S): 0.114 -0.222 ----- -2.885 5.478 -0.501 RESID 19 (G): 0.909 ----- ----- -1.804 ----- 0.422 RESID 20 (T): 2.481 -0.352 ----- -0.146 -4.642 0.199 RESID 21 (C): -4.968 -0.358 ----- -2.603 7.588 -0.800 RESID 22 (D): 0.129 -0.098 ----- -0.955 -5.806 0.159 RESID 23 (Y): 1.720 -0.180 ----- -3.020 -2.535 -0.143 RESID 24 (M): 3.593 -0.193 ----- -1.457 -2.142 0.574 RESID 25 (Y): 2.409 -0.119 ----- -0.444 -2.361 1.492 RESID 26 (S): -0.305 -0.381 ----- 0.906 -1.924 0.598 RESID 27 (H): 0.649 -0.143 ----- -1.932 -1.468 -0.047 RESID 28 (C): -0.763 -0.601 ----- -4.259 10.749 -0.008 RESID 29 (F): -3.245 -0.332 ----- -2.768 -3.369 -0.146 RESID 30 (G): 0.021 ----- ----- -3.268 ----- -1.269 RESID 31 (V): 4.371 -0.195 ----- -3.132 -2.204 -0.193 RESID 32 (K): 4.111 0.373 ----- -3.055 -1.909 0.415 RESID 33 (H): 0.203 -0.153 ----- -3.576 -4.246 -0.353 RESID 34 (S): -6.755 0.072 ----- -5.674 -2.219 -1.220 RESID 35 (S): 0.691 0.016 ----- -4.279 -2.076 -0.082 RESID 36 (G): -0.982 ----- ----- -3.719 ----- -0.641 RESID 37 (G): 0.025 ----- ----- -2.437 ----- 0.022 RESID 38 (G): -1.655 ----- ----- -3.719 ----- -0.136 RESID 39 (G): -0.494 ----- ----- -1.988 ----- 0.110 RESID 40 (S): -0.759 -0.309 ----- -3.022 -1.991 -0.599 RESID 41 (Y): -1.600 0.113 ----- -2.799 -1.308 -0.565 RESID 42 (H): -0.727 0.794 ----- -4.923 -2.554 -0.432 DATA CS_STAT_INFO N RMS: 2.735 ppm Count: 40 Average Difference: -0.284 +/- 2.754 ppm DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 49 Average Difference: 0.030 +/- 0.322 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.022 ppm Count: 41 Average Difference: 2.402 +/- 1.857 ppm DATA CS_STAT_INFO CB RMS: 4.497 ppm Count: 33 Average Difference: 1.069 +/- 4.436 ppm DATA CS_STAT_INFO HN RMS: 0.581 ppm Count: 40 Average Difference: 0.165 +/- 0.564 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.135 4.135 4.165 -0.030 RESID 2 (P): CA 60.105 60.105 61.949 -1.844 RESID 2 (P): CB 29.053 29.053 31.518 -2.465 RESID 3 (A): N 124.626 124.626 119.338 5.288 RESID 3 (A): HA 4.172 4.172 4.082 0.090 RESID 3 (A): CA 50.590 50.590 53.227 -2.637 RESID 3 (A): CB 15.910 15.910 18.811 -2.901 RESID 3 (A): H 8.259 8.259 8.319 -0.060 RESID 4 (W): N 117.335 117.335 112.631 4.704 RESID 4 (W): HA 4.269 4.269 4.652 -0.383 RESID 4 (W): CA 59.094 59.094 54.375 4.719 RESID 4 (W): CB 26.242 26.242 27.824 -1.582 RESID 4 (W): H 7.581 7.581 6.816 0.765 RESID 5 (C): N 117.878 117.878 118.703 -0.825 RESID 5 (C): HA 4.204 4.204 4.814 -0.610 RESID 5 (C): CA 55.113 55.113 58.493 -3.380 RESID 5 (C): CB 36.372 36.372 30.062 6.310 RESID 5 (C): H 7.880 7.880 7.191 0.689 RESID 6 (W): N 120.116 120.116 121.716 -1.600 RESID 6 (W): HA 4.379 4.379 3.332 1.047 RESID 6 (W): CA 57.046 57.046 60.456 -3.410 RESID 6 (W): CB 26.548 26.548 29.586 -3.038 RESID 6 (W): H 7.514 7.514 8.438 -0.924 RESID 7 (Y): N 117.617 117.617 115.816 1.801 RESID 7 (Y): HA 4.206 4.206 4.131 0.075 RESID 7 (Y): CA 57.356 57.356 58.482 -1.126 RESID 7 (Y): CB 35.592 35.592 36.756 -1.164 RESID 7 (Y): H 7.758 7.758 8.383 -0.625 RESID 8 (T): N 114.013 114.013 106.170 7.843 RESID 8 (T): HA 3.807 3.807 4.204 -0.397 RESID 8 (T): CA 63.506 63.506 62.844 0.662 RESID 8 (T): CB 65.965 65.965 67.604 -1.639 RESID 8 (T): H 7.843 7.843 8.380 -0.537 RESID 9 (L): N 121.631 121.631 121.268 0.363 RESID 9 (L): HA 3.940 3.940 4.260 -0.320 RESID 9 (L): CA 55.391 55.391 56.369 -0.978 RESID 9 (L): CB 38.675 38.675 42.696 -4.021 RESID 9 (L): H 7.750 7.750 7.865 -0.115 RESID 10 (A): N 120.229 120.229 119.385 0.844 RESID 10 (A): HA 4.005 4.005 3.920 0.085 RESID 10 (A): CA 51.634 51.634 52.774 -1.140 RESID 10 (A): CB 15.558 15.558 17.226 -1.668 RESID 10 (A): H 7.592 7.592 8.059 -0.467 RESID 11 (M): N 114.827 114.827 113.710 1.117 RESID 11 (M): HA 3.800 3.800 4.320 -0.520 RESID 11 (M): CA 55.416 55.416 56.984 -1.568 RESID 11 (M): CB 30.203 30.203 32.443 -2.240 RESID 11 (M): H 7.788 7.788 7.957 -0.169 RESID 12 (C): N 117.096 117.096 119.889 -2.793 RESID 12 (C): HA 4.561 4.561 4.353 0.208 RESID 12 (C): CA 55.551 55.551 61.386 -5.835 RESID 12 (C): CB 39.733 39.733 27.003 12.729 RESID 12 (C): H 8.155 8.155 7.948 0.207 RESID 13 (G): N 108.467 108.467 111.494 -3.027 RESID 13 (G): CA 43.469 43.469 45.980 -2.511 RESID 13 (G): H 8.112 8.112 8.839 -0.727 RESID 14 (A): N 121.448 121.448 121.278 0.170 RESID 14 (A): HA 4.300 4.300 4.480 -0.180 RESID 14 (A): CA 49.463 49.463 51.759 -2.296 RESID 14 (A): CB 16.347 16.347 19.515 -3.168 RESID 14 (A): H 7.662 7.662 7.739 -0.077 RESID 15 (G): N 104.928 104.928 107.777 -2.849 RESID 15 (G): CA 42.731 42.731 46.638 -3.907 RESID 15 (G): H 7.695 7.695 8.350 -0.655 RESID 16 (Y): N 118.658 118.658 118.813 -0.155 RESID 16 (Y): HA 4.465 4.465 4.533 -0.068 RESID 16 (Y): CA 55.219 55.219 58.963 -3.744 RESID 16 (Y): CB 36.059 36.059 40.223 -4.164 RESID 16 (Y): H 7.604 7.604 8.323 -0.719 RESID 17 (D): N 118.647 118.647 117.441 1.206 RESID 17 (D): HA 4.604 4.604 4.800 -0.196 RESID 17 (D): CA 50.298 50.298 53.389 -3.091 RESID 17 (D): CB 36.072 36.072 43.016 -6.944 RESID 17 (D): H 7.919 7.919 7.804 0.115 RESID 18 (S): N 116.466 116.466 116.395 0.071 RESID 18 (S): HA 4.272 4.272 4.497 -0.225 RESID 18 (S): CA 55.383 55.383 58.267 -2.884 RESID 18 (S): CB 67.330 67.330 61.851 5.479 RESID 18 (S): H 8.039 8.039 8.546 -0.507 RESID 19 (G): N 111.185 111.185 110.235 0.950 RESID 19 (G): CA 44.274 44.274 46.060 -1.786 RESID 19 (G): H 8.331 8.331 7.885 0.446 RESID 20 (T): N 116.439 116.439 113.989 2.450 RESID 20 (T): HA 4.110 4.110 4.458 -0.348 RESID 20 (T): CA 62.430 62.430 62.551 -0.121 RESID 20 (T): CB 65.863 65.863 70.494 -4.631 RESID 20 (T): H 7.850 7.850 7.627 0.223 RESID 21 (C): N 119.701 119.701 124.763 -5.062 RESID 21 (C): HA 4.273 4.273 4.640 -0.367 RESID 21 (C): CA 55.364 55.364 57.997 -2.633 RESID 21 (C): CB 38.016 38.016 30.307 7.709 RESID 21 (C): H 8.037 8.037 8.864 -0.827 RESID 22 (D): N 119.085 119.085 118.948 0.137 RESID 22 (D): HA 4.452 4.452 4.576 -0.124 RESID 22 (D): CA 53.927 53.927 54.919 -0.992 RESID 22 (D): CB 35.083 35.083 40.940 -5.857 RESID 22 (D): H 8.447 8.447 8.302 0.145 RESID 23 (Y): N 121.546 121.546 119.817 1.729 RESID 23 (Y): HA 4.125 4.125 4.313 -0.188 RESID 23 (Y): CA 58.305 58.305 61.393 -3.088 RESID 23 (Y): CB 35.723 35.723 38.309 -2.586 RESID 23 (Y): H 8.037 8.037 8.247 -0.210 RESID 24 (M): N 120.054 120.054 116.049 4.005 RESID 24 (M): HA 4.123 4.123 4.323 -0.200 RESID 24 (M): CA 56.163 56.163 57.457 -1.294 RESID 24 (M): CB 28.747 28.747 30.689 -1.942 RESID 24 (M): H 8.459 8.459 7.892 0.567 RESID 25 (Y): N 120.358 120.358 120.843 -0.485 RESID 25 (Y): HA 4.124 4.124 4.353 -0.229 RESID 25 (Y): CA 59.645 59.645 59.387 0.258 RESID 25 (Y): CB 35.510 35.510 37.735 -2.225 RESID 25 (Y): H 8.909 8.909 7.664 1.245 RESID 26 (S): N 112.447 112.447 113.734 -1.287 RESID 26 (S): HA 4.124 4.124 4.496 -0.372 RESID 26 (S): CA 58.949 58.949 58.295 0.654 RESID 26 (S): CB 60.889 60.889 63.826 -2.937 RESID 26 (S): H 8.039 8.039 7.520 0.519 RESID 27 (H): N 116.202 116.202 116.873 -0.671 RESID 27 (H): HA 4.224 4.224 4.393 -0.169 RESID 27 (H): CA 55.406 55.406 56.756 -1.350 RESID 27 (H): CB 25.552 25.552 28.054 -2.502 RESID 27 (H): H 7.790 7.790 7.946 -0.156 RESID 28 (C): N 115.699 115.699 116.399 -0.700 RESID 28 (C): HA 4.225 4.225 4.732 -0.507 RESID 28 (C): CA 55.394 55.394 59.772 -4.378 RESID 28 (C): CB 39.479 39.479 28.362 11.117 RESID 28 (C): H 8.096 8.096 8.158 -0.062 RESID 29 (F): N 115.898 115.898 118.999 -3.101 RESID 29 (F): HA 4.598 4.598 4.956 -0.358 RESID 29 (F): CA 55.053 55.053 57.659 -2.606 RESID 29 (F): CB 37.470 37.470 40.767 -3.297 RESID 29 (F): H 7.682 7.682 7.853 -0.171 RESID 30 (G): N 107.941 107.941 107.965 -0.024 RESID 30 (G): CA 42.894 42.894 46.797 -3.903 RESID 30 (G): H 7.577 7.577 8.863 -1.286 RESID 31 (V): N 115.625 115.625 114.916 0.709 RESID 31 (V): HA 4.048 4.048 4.273 -0.225 RESID 31 (V): CA 58.995 58.995 62.877 -3.882 RESID 31 (V): CB 30.343 30.343 32.269 -1.926 RESID 31 (V): H 7.584 7.584 8.234 -0.650 RESID 32 (K): N 123.707 123.707 120.688 3.019 RESID 32 (K): HA 4.196 4.196 3.969 0.227 RESID 32 (K): CA 53.280 53.280 56.828 -3.548 RESID 32 (K): CB 30.389 30.389 32.588 -2.199 RESID 32 (K): H 8.002 8.002 7.982 0.020 RESID 33 (H): N 119.228 119.228 118.542 0.686 RESID 33 (H): HA 4.618 4.618 4.568 0.050 RESID 33 (H): CA 52.353 52.353 55.839 -3.486 RESID 33 (H): CB 26.559 26.559 31.888 -5.329 RESID 33 (H): H 8.205 8.205 8.147 0.058 RESID 34 (S): N 114.324 114.324 115.899 -1.575 RESID 34 (S): HA 4.329 4.329 4.039 0.290 RESID 34 (S): CA 55.392 55.392 59.259 -3.867 RESID 34 (S): CB 61.072 61.072 62.821 -1.749 RESID 34 (S): H 7.814 7.814 7.940 -0.126 RESID 35 (S): N 117.133 117.133 115.706 1.427 RESID 35 (S): HA 4.392 4.392 4.437 -0.045 RESID 35 (S): CA 55.618 55.618 59.553 -3.935 RESID 35 (S): CB 61.247 61.247 63.476 -2.229 RESID 35 (S): H 8.185 8.185 8.323 -0.138 RESID 36 (G): N 107.839 107.839 109.355 -1.516 RESID 36 (G): CA 42.423 42.423 44.509 -2.086 RESID 36 (G): H 8.021 8.021 7.758 0.263 RESID 37 (G): N 109.587 109.587 108.363 1.224 RESID 37 (G): CA 42.587 42.587 44.551 -1.964 RESID 37 (G): H 8.159 8.159 8.231 -0.072 RESID 38 (G): N 107.839 107.839 107.020 0.819 RESID 38 (G): CA 42.423 42.423 44.450 -2.027 RESID 38 (G): H 8.047 8.047 8.388 -0.341 RESID 39 (G): N 107.993 107.993 106.906 1.087 RESID 39 (G): CA 42.543 42.543 45.377 -2.834 RESID 39 (G): H 8.095 8.095 8.201 -0.106 RESID 40 (S): N 116.643 116.643 116.233 0.410 RESID 40 (S): HA 4.394 4.394 4.767 -0.373 RESID 40 (S): CA 55.388 55.388 57.160 -1.772 RESID 40 (S): CB 61.227 61.227 63.872 -2.645 RESID 40 (S): H 8.079 8.079 8.510 -0.431 RESID 41 (Y): N 120.646 120.646 126.717 -6.071 RESID 41 (Y): HA 4.451 4.451 4.656 -0.205 RESID 41 (Y): CA 55.125 55.125 58.907 -3.782 RESID 41 (Y): CB 36.013 36.013 38.299 -2.286 RESID 41 (Y): H 7.854 7.854 9.047 -1.193 RESID 42 (H): N 118.252 118.252 118.461 -0.209 RESID 42 (H): HA 4.607 4.607 4.449 0.158 RESID 42 (H): CA 51.920 51.920 55.579 -3.659 RESID 42 (H): CB 27.108 27.108 29.130 -2.022 RESID 42 (H): H 7.806 7.806 7.934 -0.128 N HA C CA CB H RESID 3 (A): 5.288 0.090 ----- -2.637 -2.901 -0.060 RESID 4 (W): 4.704 -0.383 ----- 4.719 -1.582 0.765 RESID 5 (C): -0.825 -0.610 ----- -3.380 6.310 0.689 RESID 6 (W): -1.600 1.047 ----- -3.410 -3.038 -0.924 RESID 7 (Y): 1.801 0.075 ----- -1.126 -1.164 -0.625 RESID 8 (T): 7.843 -0.397 ----- 0.662 -1.639 -0.537 RESID 9 (L): 0.363 -0.320 ----- -0.978 -4.021 -0.115 RESID 10 (A): 0.844 0.085 ----- -1.140 -1.668 -0.467 RESID 11 (M): 1.117 -0.520 ----- -1.568 -2.240 -0.169 RESID 12 (C): -2.793 0.208 ----- -5.835 12.729 0.207 RESID 13 (G): -3.027 ----- ----- -2.511 ----- -0.727 RESID 14 (A): 0.170 -0.180 ----- -2.296 -3.168 -0.077 RESID 15 (G): -2.849 ----- ----- -3.907 ----- -0.655 RESID 16 (Y): -0.155 -0.068 ----- -3.744 -4.164 -0.719 RESID 17 (D): 1.206 -0.196 ----- -3.091 -6.944 0.115 RESID 18 (S): 0.071 -0.225 ----- -2.884 5.479 -0.507 RESID 19 (G): 0.950 ----- ----- -1.786 ----- 0.446 RESID 20 (T): 2.450 -0.348 ----- -0.121 -4.631 0.223 RESID 21 (C): -5.062 -0.367 ----- -2.633 7.709 -0.827 RESID 22 (D): 0.137 -0.124 ----- -0.992 -5.857 0.145 RESID 23 (Y): 1.729 -0.188 ----- -3.088 -2.586 -0.210 RESID 24 (M): 4.005 -0.200 ----- -1.294 -1.942 0.567 RESID 25 (Y): -0.485 -0.229 ----- 0.258 -2.225 1.245 RESID 26 (S): -1.287 -0.372 ----- 0.654 -2.937 0.519 RESID 27 (H): -0.671 -0.169 ----- -1.350 -2.502 -0.156 RESID 28 (C): -0.700 -0.507 ----- -4.378 11.117 -0.062 RESID 29 (F): -3.101 -0.358 ----- -2.606 -3.297 -0.171 RESID 30 (G): -0.024 ----- ----- -3.903 ----- -1.286 RESID 31 (V): 0.709 -0.225 ----- -3.882 -1.926 -0.650 RESID 32 (K): 3.019 0.227 ----- -3.548 -2.199 0.020 RESID 33 (H): 0.686 0.050 ----- -3.486 -5.329 0.058 RESID 34 (S): -1.575 0.290 ----- -3.867 -1.749 -0.126 RESID 35 (S): 1.427 -0.045 ----- -3.935 -2.229 -0.138 RESID 36 (G): -1.516 ----- ----- -2.086 ----- 0.263 RESID 37 (G): 1.224 ----- ----- -1.964 ----- -0.072 RESID 38 (G): 0.819 ----- ----- -2.027 ----- -0.341 RESID 39 (G): 1.087 ----- ----- -2.834 ----- -0.106 RESID 40 (S): 0.410 -0.373 ----- -1.772 -2.645 -0.431 RESID 41 (Y): -6.071 -0.205 ----- -3.782 -2.286 -1.193 RESID 42 (H): -0.209 0.158 ----- -3.659 -2.022 -0.128 DATA CS_STAT_INFO N RMS: 2.589 ppm Count: 40 Average Difference: -0.253 +/- 2.609 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 49 Average Difference: 0.081 +/- 0.298 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.889 ppm Count: 41 Average Difference: 2.270 +/- 1.810 ppm DATA CS_STAT_INFO CB RMS: 4.615 ppm Count: 33 Average Difference: 1.152 +/- 4.538 ppm DATA CS_STAT_INFO HN RMS: 0.543 ppm Count: 40 Average Difference: 0.155 +/- 0.527 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.135 4.135 4.165 -0.030 RESID 2 (P): CA 60.105 60.105 61.923 -1.818 RESID 2 (P): CB 29.053 29.053 31.504 -2.451 RESID 3 (A): N 124.626 124.626 119.185 5.441 RESID 3 (A): HA 4.172 4.172 4.146 0.026 RESID 3 (A): CA 50.590 50.590 53.158 -2.568 RESID 3 (A): CB 15.910 15.910 18.809 -2.900 RESID 3 (A): H 8.259 8.259 8.311 -0.052 RESID 4 (W): N 117.335 117.335 112.666 4.669 RESID 4 (W): HA 4.269 4.269 4.702 -0.433 RESID 4 (W): CA 59.094 59.094 54.391 4.703 RESID 4 (W): CB 26.242 26.242 27.869 -1.627 RESID 4 (W): H 7.581 7.581 6.816 0.765 RESID 5 (C): N 117.878 117.878 118.668 -0.790 RESID 5 (C): HA 4.204 4.204 4.781 -0.577 RESID 5 (C): CA 55.113 55.113 58.559 -3.446 RESID 5 (C): CB 36.372 36.372 30.161 6.211 RESID 5 (C): H 7.880 7.880 7.105 0.775 RESID 6 (W): N 120.116 120.116 121.668 -1.552 RESID 6 (W): HA 4.379 4.379 3.335 1.044 RESID 6 (W): CA 57.046 57.046 60.459 -3.413 RESID 6 (W): CB 26.548 26.548 29.554 -3.006 RESID 6 (W): H 7.514 7.514 8.369 -0.855 RESID 7 (Y): N 117.617 117.617 115.726 1.891 RESID 7 (Y): HA 4.206 4.206 4.123 0.083 RESID 7 (Y): CA 57.356 57.356 58.457 -1.101 RESID 7 (Y): CB 35.592 35.592 36.750 -1.158 RESID 7 (Y): H 7.758 7.758 8.383 -0.625 RESID 8 (T): N 114.013 114.013 106.254 7.759 RESID 8 (T): HA 3.807 3.807 4.180 -0.373 RESID 8 (T): CA 63.506 63.506 62.872 0.634 RESID 8 (T): CB 65.965 65.965 67.605 -1.640 RESID 8 (T): H 7.843 7.843 8.372 -0.529 RESID 9 (L): N 121.631 121.631 121.386 0.245 RESID 9 (L): HA 3.940 3.940 4.242 -0.302 RESID 9 (L): CA 55.391 55.391 56.527 -1.136 RESID 9 (L): CB 38.675 38.675 42.661 -3.986 RESID 9 (L): H 7.750 7.750 7.912 -0.162 RESID 10 (A): N 120.229 120.229 119.273 0.956 RESID 10 (A): HA 4.005 4.005 3.919 0.086 RESID 10 (A): CA 51.634 51.634 52.775 -1.141 RESID 10 (A): CB 15.558 15.558 17.255 -1.697 RESID 10 (A): H 7.592 7.592 8.056 -0.464 RESID 11 (M): N 114.827 114.827 113.825 1.002 RESID 11 (M): HA 3.800 3.800 4.370 -0.570 RESID 11 (M): CA 55.416 55.416 56.743 -1.327 RESID 11 (M): CB 30.203 30.203 32.677 -2.474 RESID 11 (M): H 7.788 7.788 8.011 -0.223 RESID 12 (C): N 117.096 117.096 119.763 -2.667 RESID 12 (C): HA 4.561 4.561 4.423 0.139 RESID 12 (C): CA 55.551 55.551 61.132 -5.581 RESID 12 (C): CB 39.733 39.733 27.124 12.609 RESID 12 (C): H 8.155 8.155 7.989 0.166 RESID 13 (G): N 108.467 108.467 111.476 -3.009 RESID 13 (G): CA 43.469 43.469 45.985 -2.516 RESID 13 (G): H 8.112 8.112 8.871 -0.759 RESID 14 (A): N 121.448 121.448 121.318 0.130 RESID 14 (A): HA 4.300 4.300 4.485 -0.185 RESID 14 (A): CA 49.463 49.463 51.642 -2.179 RESID 14 (A): CB 16.347 16.347 19.507 -3.160 RESID 14 (A): H 7.662 7.662 7.763 -0.101 RESID 15 (G): N 104.928 104.928 107.734 -2.806 RESID 15 (G): CA 42.731 42.731 46.616 -3.885 RESID 15 (G): H 7.695 7.695 8.337 -0.642 RESID 16 (Y): N 118.658 118.658 118.861 -0.203 RESID 16 (Y): HA 4.465 4.465 4.526 -0.061 RESID 16 (Y): CA 55.219 55.219 58.964 -3.745 RESID 16 (Y): CB 36.059 36.059 40.175 -4.115 RESID 16 (Y): H 7.604 7.604 8.297 -0.693 RESID 17 (D): N 118.647 118.647 117.445 1.202 RESID 17 (D): HA 4.604 4.604 4.820 -0.216 RESID 17 (D): CA 50.298 50.298 53.405 -3.107 RESID 17 (D): CB 36.072 36.072 43.154 -7.082 RESID 17 (D): H 7.919 7.919 7.843 0.076 RESID 18 (S): N 116.466 116.466 116.522 -0.056 RESID 18 (S): HA 4.272 4.272 4.493 -0.221 RESID 18 (S): CA 55.383 55.383 58.307 -2.924 RESID 18 (S): CB 67.330 67.330 61.734 5.596 RESID 18 (S): H 8.039 8.039 8.564 -0.525 RESID 19 (G): N 111.185 111.185 110.080 1.105 RESID 19 (G): CA 44.274 44.274 46.076 -1.802 RESID 19 (G): H 8.331 8.331 7.976 0.355 RESID 20 (T): N 116.439 116.439 114.090 2.349 RESID 20 (T): HA 4.110 4.110 4.423 -0.313 RESID 20 (T): CA 62.430 62.430 62.023 0.407 RESID 20 (T): CB 65.863 65.863 70.132 -4.269 RESID 20 (T): H 7.850 7.850 7.655 0.195 RESID 21 (C): N 119.701 119.701 124.887 -5.186 RESID 21 (C): HA 4.273 4.273 4.594 -0.321 RESID 21 (C): CA 55.364 55.364 58.437 -3.073 RESID 21 (C): CB 38.016 38.016 29.957 8.059 RESID 21 (C): H 8.037 8.037 8.854 -0.817 RESID 22 (D): N 119.085 119.085 118.522 0.563 RESID 22 (D): HA 4.452 4.452 4.579 -0.127 RESID 22 (D): CA 53.927 53.927 55.023 -1.096 RESID 22 (D): CB 35.083 35.083 40.908 -5.825 RESID 22 (D): H 8.447 8.447 8.296 0.151 RESID 23 (Y): N 121.546 121.546 119.052 2.494 RESID 23 (Y): HA 4.125 4.125 4.332 -0.207 RESID 23 (Y): CA 58.305 58.305 61.292 -2.987 RESID 23 (Y): CB 35.723 35.723 38.487 -2.764 RESID 23 (Y): H 8.037 8.037 8.203 -0.166 RESID 24 (M): N 120.054 120.054 116.643 3.411 RESID 24 (M): HA 4.123 4.123 4.357 -0.234 RESID 24 (M): CA 56.163 56.163 57.684 -1.521 RESID 24 (M): CB 28.747 28.747 31.070 -2.323 RESID 24 (M): H 8.459 8.459 7.960 0.499 RESID 25 (Y): N 120.358 120.358 120.189 0.169 RESID 25 (Y): HA 4.124 4.124 4.320 -0.196 RESID 25 (Y): CA 59.645 59.645 60.355 -0.710 RESID 25 (Y): CB 35.510 35.510 37.491 -1.981 RESID 25 (Y): H 8.909 8.909 7.437 1.472 RESID 26 (S): N 112.447 112.447 114.068 -1.621 RESID 26 (S): HA 4.124 4.124 4.569 -0.445 RESID 26 (S): CA 58.949 58.949 58.549 0.400 RESID 26 (S): CB 60.889 60.889 63.308 -2.419 RESID 26 (S): H 8.039 8.039 7.562 0.477 RESID 27 (H): N 116.202 116.202 115.621 0.581 RESID 27 (H): HA 4.224 4.224 4.302 -0.078 RESID 27 (H): CA 55.406 55.406 57.148 -1.742 RESID 27 (H): CB 25.552 25.552 27.558 -2.006 RESID 27 (H): H 7.790 7.790 8.156 -0.366 RESID 28 (C): N 115.699 115.699 116.918 -1.219 RESID 28 (C): HA 4.225 4.225 4.736 -0.511 RESID 28 (C): CA 55.394 55.394 59.415 -4.021 RESID 28 (C): CB 39.479 39.479 28.589 10.890 RESID 28 (C): H 8.096 8.096 8.132 -0.036 RESID 29 (F): N 115.898 115.898 119.323 -3.425 RESID 29 (F): HA 4.598 4.598 4.926 -0.328 RESID 29 (F): CA 55.053 55.053 57.615 -2.562 RESID 29 (F): CB 37.470 37.470 40.677 -3.207 RESID 29 (F): H 7.682 7.682 7.949 -0.267 RESID 30 (G): N 107.941 107.941 107.890 0.051 RESID 30 (G): CA 42.894 42.894 46.163 -3.269 RESID 30 (G): H 7.577 7.577 8.822 -1.245 RESID 31 (V): N 115.625 115.625 111.856 3.769 RESID 31 (V): HA 4.048 4.048 4.205 -0.157 RESID 31 (V): CA 58.995 58.995 63.254 -4.259 RESID 31 (V): CB 30.343 30.343 32.223 -1.880 RESID 31 (V): H 7.584 7.584 7.901 -0.317 RESID 32 (K): N 123.707 123.707 119.461 4.246 RESID 32 (K): HA 4.196 4.196 4.144 0.052 RESID 32 (K): CA 53.280 53.280 55.219 -1.939 RESID 32 (K): CB 30.389 30.389 33.030 -2.641 RESID 32 (K): H 8.002 8.002 7.788 0.214 RESID 33 (H): N 119.228 119.228 118.853 0.375 RESID 33 (H): HA 4.618 4.618 4.606 0.012 RESID 33 (H): CA 52.353 52.353 56.696 -4.343 RESID 33 (H): CB 26.559 26.559 30.662 -4.103 RESID 33 (H): H 8.205 8.205 8.418 -0.213 RESID 34 (S): N 114.324 114.324 114.348 -0.024 RESID 34 (S): HA 4.329 4.329 4.425 -0.096 RESID 34 (S): CA 55.392 55.392 58.583 -3.191 RESID 34 (S): CB 61.072 61.072 62.694 -1.622 RESID 34 (S): H 7.814 7.814 8.457 -0.643 RESID 35 (S): N 117.133 117.133 115.081 2.052 RESID 35 (S): HA 4.392 4.392 4.599 -0.207 RESID 35 (S): CA 55.618 55.618 57.993 -2.375 RESID 35 (S): CB 61.247 61.247 64.144 -2.897 RESID 35 (S): H 8.185 8.185 8.102 0.083 RESID 36 (G): N 107.839 107.839 110.208 -2.369 RESID 36 (G): CA 42.423 42.423 45.007 -2.584 RESID 36 (G): H 8.021 8.021 8.357 -0.336 RESID 37 (G): N 109.587 109.587 106.727 2.860 RESID 37 (G): CA 42.587 42.587 44.926 -2.339 RESID 37 (G): H 8.159 8.159 8.200 -0.041 RESID 38 (G): N 107.839 107.839 108.234 -0.395 RESID 38 (G): CA 42.423 42.423 45.634 -3.211 RESID 38 (G): H 8.047 8.047 8.406 -0.359 RESID 39 (G): N 107.993 107.993 108.570 -0.577 RESID 39 (G): CA 42.543 42.543 44.859 -2.316 RESID 39 (G): H 8.095 8.095 8.174 -0.079 RESID 40 (S): N 116.643 116.643 116.202 0.441 RESID 40 (S): HA 4.394 4.394 4.806 -0.412 RESID 40 (S): CA 55.388 55.388 57.460 -2.072 RESID 40 (S): CB 61.227 61.227 64.666 -3.439 RESID 40 (S): H 8.079 8.079 8.424 -0.345 RESID 41 (Y): N 120.646 120.646 122.917 -2.271 RESID 41 (Y): HA 4.451 4.451 4.419 0.032 RESID 41 (Y): CA 55.125 55.125 59.822 -4.697 RESID 41 (Y): CB 36.013 36.013 37.980 -1.967 RESID 41 (Y): H 7.854 7.854 8.739 -0.885 RESID 42 (H): N 118.252 118.252 118.294 -0.042 RESID 42 (H): HA 4.607 4.607 4.346 0.261 RESID 42 (H): CA 51.920 51.920 55.880 -3.960 RESID 42 (H): CB 27.108 27.108 29.875 -2.767 RESID 42 (H): H 7.806 7.806 7.928 -0.122 N HA C CA CB H RESID 3 (A): 5.441 0.026 ----- -2.568 -2.900 -0.052 RESID 4 (W): 4.669 -0.433 ----- 4.703 -1.627 0.765 RESID 5 (C): -0.790 -0.577 ----- -3.446 6.211 0.775 RESID 6 (W): -1.552 1.044 ----- -3.413 -3.006 -0.855 RESID 7 (Y): 1.891 0.083 ----- -1.101 -1.158 -0.625 RESID 8 (T): 7.759 -0.373 ----- 0.634 -1.640 -0.529 RESID 9 (L): 0.245 -0.302 ----- -1.136 -3.986 -0.162 RESID 10 (A): 0.956 0.086 ----- -1.141 -1.697 -0.464 RESID 11 (M): 1.002 -0.570 ----- -1.327 -2.474 -0.223 RESID 12 (C): -2.667 0.139 ----- -5.581 12.609 0.166 RESID 13 (G): -3.009 ----- ----- -2.516 ----- -0.759 RESID 14 (A): 0.130 -0.185 ----- -2.179 -3.160 -0.101 RESID 15 (G): -2.806 ----- ----- -3.885 ----- -0.642 RESID 16 (Y): -0.203 -0.061 ----- -3.745 -4.115 -0.693 RESID 17 (D): 1.202 -0.216 ----- -3.107 -7.082 0.076 RESID 18 (S): -0.056 -0.221 ----- -2.924 5.596 -0.525 RESID 19 (G): 1.105 ----- ----- -1.802 ----- 0.355 RESID 20 (T): 2.349 -0.313 ----- 0.407 -4.269 0.195 RESID 21 (C): -5.186 -0.321 ----- -3.073 8.059 -0.817 RESID 22 (D): 0.563 -0.127 ----- -1.096 -5.825 0.151 RESID 23 (Y): 2.494 -0.207 ----- -2.987 -2.764 -0.166 RESID 24 (M): 3.411 -0.234 ----- -1.521 -2.323 0.499 RESID 25 (Y): 0.169 -0.196 ----- -0.710 -1.981 1.472 RESID 26 (S): -1.621 -0.445 ----- 0.400 -2.419 0.477 RESID 27 (H): 0.581 -0.078 ----- -1.742 -2.006 -0.366 RESID 28 (C): -1.219 -0.511 ----- -4.021 10.890 -0.036 RESID 29 (F): -3.425 -0.328 ----- -2.562 -3.207 -0.267 RESID 30 (G): 0.051 ----- ----- -3.269 ----- -1.245 RESID 31 (V): 3.769 -0.157 ----- -4.259 -1.880 -0.317 RESID 32 (K): 4.246 0.052 ----- -1.939 -2.641 0.214 RESID 33 (H): 0.375 0.012 ----- -4.343 -4.103 -0.213 RESID 34 (S): -0.024 -0.096 ----- -3.191 -1.622 -0.643 RESID 35 (S): 2.052 -0.207 ----- -2.375 -2.897 0.083 RESID 36 (G): -2.369 ----- ----- -2.584 ----- -0.336 RESID 37 (G): 2.860 ----- ----- -2.339 ----- -0.041 RESID 38 (G): -0.395 ----- ----- -3.211 ----- -0.359 RESID 39 (G): -0.577 ----- ----- -2.316 ----- -0.079 RESID 40 (S): 0.441 -0.412 ----- -2.072 -3.439 -0.345 RESID 41 (Y): -2.271 0.032 ----- -4.697 -1.967 -0.885 RESID 42 (H): -0.042 0.261 ----- -3.960 -2.767 -0.122 DATA CS_STAT_INFO N RMS: 2.598 ppm Count: 40 Average Difference: -0.489 +/- 2.584 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 49 Average Difference: 0.090 +/- 0.297 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.879 ppm Count: 41 Average Difference: 2.288 +/- 1.770 ppm DATA CS_STAT_INFO CB RMS: 4.591 ppm Count: 33 Average Difference: 1.153 +/- 4.513 ppm DATA CS_STAT_INFO HN RMS: 0.541 ppm Count: 40 Average Difference: 0.166 +/- 0.522 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.135 4.135 4.205 -0.070 RESID 2 (P): CA 60.105 60.105 61.947 -1.842 RESID 2 (P): CB 29.053 29.053 31.581 -2.528 RESID 3 (A): N 124.626 124.626 119.073 5.553 RESID 3 (A): HA 4.172 4.172 4.174 -0.002 RESID 3 (A): CA 50.590 50.590 52.864 -2.274 RESID 3 (A): CB 15.910 15.910 18.891 -2.981 RESID 3 (A): H 8.259 8.259 8.295 -0.036 RESID 4 (W): N 117.335 117.335 113.225 4.110 RESID 4 (W): HA 4.269 4.269 4.735 -0.466 RESID 4 (W): CA 59.094 59.094 54.038 5.056 RESID 4 (W): CB 26.242 26.242 27.591 -1.349 RESID 4 (W): H 7.581 7.581 6.891 0.690 RESID 5 (C): N 117.878 117.878 118.451 -0.573 RESID 5 (C): HA 4.204 4.204 4.816 -0.612 RESID 5 (C): CA 55.113 55.113 58.555 -3.442 RESID 5 (C): CB 36.372 36.372 30.419 5.953 RESID 5 (C): H 7.880 7.880 7.092 0.788 RESID 6 (W): N 120.116 120.116 121.489 -1.373 RESID 6 (W): HA 4.379 4.379 3.430 0.949 RESID 6 (W): CA 57.046 57.046 60.410 -3.364 RESID 6 (W): CB 26.548 26.548 29.575 -3.027 RESID 6 (W): H 7.514 7.514 8.357 -0.843 RESID 7 (Y): N 117.617 117.617 115.932 1.685 RESID 7 (Y): HA 4.206 4.206 4.108 0.098 RESID 7 (Y): CA 57.356 57.356 58.914 -1.558 RESID 7 (Y): CB 35.592 35.592 36.879 -1.286 RESID 7 (Y): H 7.758 7.758 8.493 -0.735 RESID 8 (T): N 114.013 114.013 108.476 5.537 RESID 8 (T): HA 3.807 3.807 4.218 -0.411 RESID 8 (T): CA 63.506 63.506 62.773 0.733 RESID 8 (T): CB 65.965 65.965 67.629 -1.664 RESID 8 (T): H 7.843 7.843 8.328 -0.485 RESID 9 (L): N 121.631 121.631 120.417 1.214 RESID 9 (L): HA 3.940 3.940 4.327 -0.387 RESID 9 (L): CA 55.391 55.391 56.246 -0.855 RESID 9 (L): CB 38.675 38.675 42.775 -4.100 RESID 9 (L): H 7.750 7.750 7.924 -0.174 RESID 10 (A): N 120.229 120.229 119.491 0.738 RESID 10 (A): HA 4.005 4.005 3.905 0.100 RESID 10 (A): CA 51.634 51.634 52.660 -1.026 RESID 10 (A): CB 15.558 15.558 17.505 -1.947 RESID 10 (A): H 7.592 7.592 8.092 -0.500 RESID 11 (M): N 114.827 114.827 114.897 -0.070 RESID 11 (M): HA 3.800 3.800 4.277 -0.477 RESID 11 (M): CA 55.416 55.416 56.160 -0.744 RESID 11 (M): CB 30.203 30.203 32.626 -2.423 RESID 11 (M): H 7.788 7.788 8.033 -0.245 RESID 12 (C): N 117.096 117.096 118.730 -1.634 RESID 12 (C): HA 4.561 4.561 4.560 0.001 RESID 12 (C): CA 55.551 55.551 60.117 -4.566 RESID 12 (C): CB 39.733 39.733 27.276 12.457 RESID 12 (C): H 8.155 8.155 7.752 0.403 RESID 13 (G): N 108.467 108.467 111.264 -2.797 RESID 13 (G): CA 43.469 43.469 45.955 -2.486 RESID 13 (G): H 8.112 8.112 8.660 -0.548 RESID 14 (A): N 121.448 121.448 121.398 0.050 RESID 14 (A): HA 4.300 4.300 4.504 -0.204 RESID 14 (A): CA 49.463 49.463 51.388 -1.925 RESID 14 (A): CB 16.347 16.347 19.482 -3.135 RESID 14 (A): H 7.662 7.662 7.819 -0.157 RESID 15 (G): N 104.928 104.928 107.569 -2.641 RESID 15 (G): CA 42.731 42.731 46.554 -3.823 RESID 15 (G): H 7.695 7.695 8.323 -0.628 RESID 16 (Y): N 118.658 118.658 119.282 -0.624 RESID 16 (Y): HA 4.465 4.465 4.478 -0.012 RESID 16 (Y): CA 55.219 55.219 59.443 -4.224 RESID 16 (Y): CB 36.059 36.059 39.939 -3.880 RESID 16 (Y): H 7.604 7.604 8.242 -0.638 RESID 17 (D): N 118.647 118.647 117.261 1.386 RESID 17 (D): HA 4.604 4.604 4.833 -0.229 RESID 17 (D): CA 50.298 50.298 53.311 -3.013 RESID 17 (D): CB 36.072 36.072 43.190 -7.117 RESID 17 (D): H 7.919 7.919 7.934 -0.015 RESID 18 (S): N 116.466 116.466 116.448 0.018 RESID 18 (S): HA 4.272 4.272 4.483 -0.211 RESID 18 (S): CA 55.383 55.383 58.319 -2.936 RESID 18 (S): CB 67.330 67.330 61.738 5.592 RESID 18 (S): H 8.039 8.039 8.549 -0.510 RESID 19 (G): N 111.185 111.185 110.038 1.147 RESID 19 (G): CA 44.274 44.274 46.082 -1.808 RESID 19 (G): H 8.331 8.331 8.003 0.328 RESID 20 (T): N 116.439 116.439 113.889 2.550 RESID 20 (T): HA 4.110 4.110 4.418 -0.308 RESID 20 (T): CA 62.430 62.430 61.952 0.478 RESID 20 (T): CB 65.863 65.863 70.188 -4.325 RESID 20 (T): H 7.850 7.850 7.633 0.217 RESID 21 (C): N 119.701 119.701 125.045 -5.344 RESID 21 (C): HA 4.273 4.273 4.574 -0.301 RESID 21 (C): CA 55.364 55.364 58.069 -2.705 RESID 21 (C): CB 38.016 38.016 29.983 8.033 RESID 21 (C): H 8.037 8.037 8.863 -0.826 RESID 22 (D): N 119.085 119.085 118.365 0.720 RESID 22 (D): HA 4.452 4.452 4.580 -0.128 RESID 22 (D): CA 53.927 53.927 54.833 -0.906 RESID 22 (D): CB 35.083 35.083 40.715 -5.633 RESID 22 (D): H 8.447 8.447 8.043 0.404 RESID 23 (Y): N 121.546 121.546 121.092 0.454 RESID 23 (Y): HA 4.125 4.125 4.424 -0.299 RESID 23 (Y): CA 58.305 58.305 60.733 -2.428 RESID 23 (Y): CB 35.723 35.723 37.890 -2.167 RESID 23 (Y): H 8.037 8.037 7.752 0.285 RESID 24 (M): N 120.054 120.054 116.594 3.460 RESID 24 (M): HA 4.123 4.123 4.312 -0.189 RESID 24 (M): CA 56.163 56.163 58.230 -2.067 RESID 24 (M): CB 28.747 28.747 30.515 -1.768 RESID 24 (M): H 8.459 8.459 8.094 0.365 RESID 25 (Y): N 120.358 120.358 118.444 1.914 RESID 25 (Y): HA 4.124 4.124 4.241 -0.117 RESID 25 (Y): CA 59.645 59.645 60.237 -0.592 RESID 25 (Y): CB 35.510 35.510 38.072 -2.562 RESID 25 (Y): H 8.909 8.909 7.447 1.462 RESID 26 (S): N 112.447 112.447 112.205 0.242 RESID 26 (S): HA 4.124 4.124 4.560 -0.436 RESID 26 (S): CA 58.949 58.949 58.271 0.678 RESID 26 (S): CB 60.889 60.889 63.680 -2.791 RESID 26 (S): H 8.039 8.039 7.496 0.543 RESID 27 (H): N 116.202 116.202 115.705 0.497 RESID 27 (H): HA 4.224 4.224 4.423 -0.199 RESID 27 (H): CA 55.406 55.406 57.461 -2.055 RESID 27 (H): CB 25.552 25.552 27.097 -1.545 RESID 27 (H): H 7.790 7.790 8.090 -0.300 RESID 28 (C): N 115.699 115.699 116.152 -0.453 RESID 28 (C): HA 4.225 4.225 4.791 -0.566 RESID 28 (C): CA 55.394 55.394 59.850 -4.456 RESID 28 (C): CB 39.479 39.479 28.597 10.882 RESID 28 (C): H 8.096 8.096 8.015 0.081 RESID 29 (F): N 115.898 115.898 118.871 -2.973 RESID 29 (F): HA 4.598 4.598 4.962 -0.364 RESID 29 (F): CA 55.053 55.053 57.654 -2.601 RESID 29 (F): CB 37.470 37.470 40.806 -3.336 RESID 29 (F): H 7.682 7.682 7.782 -0.100 RESID 30 (G): N 107.941 107.941 108.176 -0.235 RESID 30 (G): CA 42.894 42.894 46.392 -3.498 RESID 30 (G): H 7.577 7.577 8.761 -1.184 RESID 31 (V): N 115.625 115.625 111.533 4.092 RESID 31 (V): HA 4.048 4.048 4.249 -0.201 RESID 31 (V): CA 58.995 58.995 62.452 -3.457 RESID 31 (V): CB 30.343 30.343 32.127 -1.784 RESID 31 (V): H 7.584 7.584 8.005 -0.421 RESID 32 (K): N 123.707 123.707 119.037 4.670 RESID 32 (K): HA 4.196 4.196 3.696 0.500 RESID 32 (K): CA 53.280 53.280 56.047 -2.767 RESID 32 (K): CB 30.389 30.389 32.209 -1.820 RESID 32 (K): H 8.002 8.002 7.683 0.319 RESID 33 (H): N 119.228 119.228 117.273 1.955 RESID 33 (H): HA 4.618 4.618 4.799 -0.181 RESID 33 (H): CA 52.353 52.353 54.295 -1.942 RESID 33 (H): CB 26.559 26.559 32.750 -6.191 RESID 33 (H): H 8.205 8.205 8.186 0.019 RESID 34 (S): N 114.324 114.324 115.436 -1.112 RESID 34 (S): HA 4.329 4.329 4.515 -0.186 RESID 34 (S): CA 55.392 55.392 59.170 -3.778 RESID 34 (S): CB 61.072 61.072 63.847 -2.775 RESID 34 (S): H 7.814 7.814 8.395 -0.581 RESID 35 (S): N 117.133 117.133 115.010 2.123 RESID 35 (S): HA 4.392 4.392 4.573 -0.181 RESID 35 (S): CA 55.618 55.618 58.252 -2.634 RESID 35 (S): CB 61.247 61.247 63.360 -2.113 RESID 35 (S): H 8.185 8.185 8.389 -0.204 RESID 36 (G): N 107.839 107.839 109.554 -1.715 RESID 36 (G): CA 42.423 42.423 45.463 -3.040 RESID 36 (G): H 8.021 8.021 7.376 0.645 RESID 37 (G): N 109.587 109.587 109.655 -0.068 RESID 37 (G): CA 42.587 42.587 44.699 -2.111 RESID 37 (G): H 8.159 8.159 8.094 0.065 RESID 38 (G): N 107.839 107.839 108.472 -0.633 RESID 38 (G): CA 42.423 42.423 44.476 -2.053 RESID 38 (G): H 8.047 8.047 9.712 -1.665 RESID 39 (G): N 107.993 107.993 108.174 -0.181 RESID 39 (G): CA 42.543 42.543 44.461 -1.918 RESID 39 (G): H 8.095 8.095 8.022 0.073 RESID 40 (S): N 116.643 116.643 120.306 -3.663 RESID 40 (S): HA 4.394 4.394 4.787 -0.393 RESID 40 (S): CA 55.388 55.388 58.221 -2.833 RESID 40 (S): CB 61.227 61.227 63.773 -2.546 RESID 40 (S): H 8.079 8.079 8.531 -0.452 RESID 41 (Y): N 120.646 120.646 122.872 -2.226 RESID 41 (Y): HA 4.451 4.451 4.782 -0.331 RESID 41 (Y): CA 55.125 55.125 58.467 -3.342 RESID 41 (Y): CB 36.013 36.013 38.254 -2.241 RESID 41 (Y): H 7.854 7.854 8.527 -0.673 RESID 42 (H): N 118.252 118.252 119.757 -1.505 RESID 42 (H): HA 4.607 4.607 4.305 0.302 RESID 42 (H): CA 51.920 51.920 55.360 -3.440 RESID 42 (H): CB 27.108 27.108 29.253 -2.145 RESID 42 (H): H 7.806 7.806 7.306 0.500 N HA C CA CB H RESID 3 (A): 5.553 -0.002 ----- -2.274 -2.981 -0.036 RESID 4 (W): 4.110 -0.466 ----- 5.056 -1.349 0.690 RESID 5 (C): -0.573 -0.612 ----- -3.442 5.953 0.788 RESID 6 (W): -1.373 0.949 ----- -3.364 -3.027 -0.843 RESID 7 (Y): 1.685 0.098 ----- -1.558 -1.286 -0.735 RESID 8 (T): 5.537 -0.411 ----- 0.733 -1.664 -0.485 RESID 9 (L): 1.214 -0.387 ----- -0.855 -4.100 -0.174 RESID 10 (A): 0.738 0.100 ----- -1.026 -1.947 -0.500 RESID 11 (M): -0.070 -0.477 ----- -0.744 -2.423 -0.245 RESID 12 (C): -1.634 0.001 ----- -4.566 12.457 0.403 RESID 13 (G): -2.797 ----- ----- -2.486 ----- -0.548 RESID 14 (A): 0.050 -0.204 ----- -1.925 -3.135 -0.157 RESID 15 (G): -2.641 ----- ----- -3.823 ----- -0.628 RESID 16 (Y): -0.624 -0.012 ----- -4.224 -3.880 -0.638 RESID 17 (D): 1.386 -0.229 ----- -3.013 -7.117 -0.015 RESID 18 (S): 0.018 -0.211 ----- -2.936 5.592 -0.510 RESID 19 (G): 1.147 ----- ----- -1.808 ----- 0.328 RESID 20 (T): 2.550 -0.308 ----- 0.478 -4.325 0.217 RESID 21 (C): -5.344 -0.301 ----- -2.705 8.033 -0.826 RESID 22 (D): 0.720 -0.128 ----- -0.906 -5.633 0.404 RESID 23 (Y): 0.454 -0.299 ----- -2.428 -2.167 0.285 RESID 24 (M): 3.460 -0.189 ----- -2.067 -1.768 0.365 RESID 25 (Y): 1.914 -0.117 ----- -0.592 -2.562 1.462 RESID 26 (S): 0.242 -0.436 ----- 0.678 -2.791 0.543 RESID 27 (H): 0.497 -0.199 ----- -2.055 -1.545 -0.300 RESID 28 (C): -0.453 -0.566 ----- -4.456 10.882 0.081 RESID 29 (F): -2.973 -0.364 ----- -2.601 -3.336 -0.100 RESID 30 (G): -0.235 ----- ----- -3.498 ----- -1.184 RESID 31 (V): 4.092 -0.201 ----- -3.457 -1.784 -0.421 RESID 32 (K): 4.670 0.500 ----- -2.767 -1.820 0.319 RESID 33 (H): 1.955 -0.181 ----- -1.942 -6.191 0.019 RESID 34 (S): -1.112 -0.186 ----- -3.778 -2.775 -0.581 RESID 35 (S): 2.123 -0.181 ----- -2.634 -2.113 -0.204 RESID 36 (G): -1.715 ----- ----- -3.040 ----- 0.645 RESID 37 (G): -0.068 ----- ----- -2.111 ----- 0.065 RESID 38 (G): -0.633 ----- ----- -2.053 ----- -1.665 RESID 39 (G): -0.181 ----- ----- -1.918 ----- 0.073 RESID 40 (S): -3.663 -0.393 ----- -2.833 -2.546 -0.452 RESID 41 (Y): -2.226 -0.331 ----- -3.342 -2.241 -0.673 RESID 42 (H): -1.505 0.302 ----- -3.440 -2.145 0.500 DATA CS_STAT_INFO N RMS: 2.447 ppm Count: 40 Average Difference: -0.357 +/- 2.452 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 49 Average Difference: 0.125 +/- 0.366 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.734 ppm Count: 41 Average Difference: 2.136 +/- 1.728 ppm DATA CS_STAT_INFO CB RMS: 4.595 ppm Count: 33 Average Difference: 1.159 +/- 4.515 ppm DATA CS_STAT_INFO HN RMS: 0.600 ppm Count: 40 Average Difference: 0.118 +/- 0.596 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.135 4.135 4.223 -0.088 RESID 2 (P): CA 60.105 60.105 62.033 -1.928 RESID 2 (P): CB 29.053 29.053 31.490 -2.437 RESID 3 (A): N 124.626 124.626 119.110 5.516 RESID 3 (A): HA 4.172 4.172 4.424 -0.252 RESID 3 (A): CA 50.590 50.590 53.163 -2.573 RESID 3 (A): CB 15.910 15.910 18.942 -3.032 RESID 3 (A): H 8.259 8.259 8.394 -0.135 RESID 4 (W): N 117.335 117.335 113.065 4.270 RESID 4 (W): HA 4.269 4.269 4.754 -0.485 RESID 4 (W): CA 59.094 59.094 54.174 4.920 RESID 4 (W): CB 26.242 26.242 27.657 -1.415 RESID 4 (W): H 7.581 7.581 6.941 0.640 RESID 5 (C): N 117.878 117.878 117.811 0.067 RESID 5 (C): HA 4.204 4.204 4.891 -0.687 RESID 5 (C): CA 55.113 55.113 58.354 -3.241 RESID 5 (C): CB 36.372 36.372 29.998 6.374 RESID 5 (C): H 7.880 7.880 7.223 0.657 RESID 6 (W): N 120.116 120.116 122.236 -2.120 RESID 6 (W): HA 4.379 4.379 3.331 1.048 RESID 6 (W): CA 57.046 57.046 60.856 -3.811 RESID 6 (W): CB 26.548 26.548 29.314 -2.766 RESID 6 (W): H 7.514 7.514 8.549 -1.035 RESID 7 (Y): N 117.617 117.617 115.203 2.414 RESID 7 (Y): HA 4.206 4.206 4.143 0.063 RESID 7 (Y): CA 57.356 57.356 58.767 -1.411 RESID 7 (Y): CB 35.592 35.592 36.941 -1.349 RESID 7 (Y): H 7.758 7.758 8.477 -0.719 RESID 8 (T): N 114.013 114.013 108.314 5.699 RESID 8 (T): HA 3.807 3.807 4.363 -0.556 RESID 8 (T): CA 63.506 63.506 63.415 0.091 RESID 8 (T): CB 65.965 65.965 67.489 -1.524 RESID 8 (T): H 7.843 7.843 8.538 -0.695 RESID 9 (L): N 121.631 121.631 120.399 1.232 RESID 9 (L): HA 3.940 3.940 4.272 -0.332 RESID 9 (L): CA 55.391 55.391 56.025 -0.634 RESID 9 (L): CB 38.675 38.675 42.616 -3.941 RESID 9 (L): H 7.750 7.750 7.937 -0.187 RESID 10 (A): N 120.229 120.229 119.010 1.219 RESID 10 (A): HA 4.005 4.005 3.864 0.141 RESID 10 (A): CA 51.634 51.634 52.745 -1.111 RESID 10 (A): CB 15.558 15.558 17.267 -1.708 RESID 10 (A): H 7.592 7.592 7.962 -0.370 RESID 11 (M): N 114.827 114.827 115.650 -0.823 RESID 11 (M): HA 3.800 3.800 3.923 -0.123 RESID 11 (M): CA 55.416 55.416 55.148 0.268 RESID 11 (M): CB 30.203 30.203 32.604 -2.401 RESID 11 (M): H 7.788 7.788 8.126 -0.338 RESID 12 (C): N 117.096 117.096 117.791 -0.695 RESID 12 (C): HA 4.561 4.561 4.576 -0.015 RESID 12 (C): CA 55.551 55.551 58.360 -2.809 RESID 12 (C): CB 39.733 39.733 28.431 11.302 RESID 12 (C): H 8.155 8.155 7.481 0.674 RESID 13 (G): N 108.467 108.467 111.454 -2.987 RESID 13 (G): CA 43.469 43.469 46.005 -2.537 RESID 13 (G): H 8.112 8.112 8.716 -0.604 RESID 14 (A): N 121.448 121.448 121.393 0.055 RESID 14 (A): HA 4.300 4.300 4.475 -0.175 RESID 14 (A): CA 49.463 49.463 51.399 -1.936 RESID 14 (A): CB 16.347 16.347 19.410 -3.063 RESID 14 (A): H 7.662 7.662 7.868 -0.206 RESID 15 (G): N 104.928 104.928 107.227 -2.299 RESID 15 (G): CA 42.731 42.731 46.358 -3.627 RESID 15 (G): H 7.695 7.695 8.359 -0.664 RESID 16 (Y): N 118.658 118.658 119.329 -0.671 RESID 16 (Y): HA 4.465 4.465 4.451 0.014 RESID 16 (Y): CA 55.219 55.219 59.619 -4.400 RESID 16 (Y): CB 36.059 36.059 39.695 -3.636 RESID 16 (Y): H 7.604 7.604 8.311 -0.707 RESID 17 (D): N 118.647 118.647 116.754 1.893 RESID 17 (D): HA 4.604 4.604 4.811 -0.207 RESID 17 (D): CA 50.298 50.298 53.353 -3.055 RESID 17 (D): CB 36.072 36.072 42.761 -6.689 RESID 17 (D): H 7.919 7.919 7.686 0.233 RESID 18 (S): N 116.466 116.466 117.105 -0.639 RESID 18 (S): HA 4.272 4.272 4.523 -0.251 RESID 18 (S): CA 55.383 55.383 58.161 -2.778 RESID 18 (S): CB 67.330 67.330 61.695 5.635 RESID 18 (S): H 8.039 8.039 8.502 -0.463 RESID 19 (G): N 111.185 111.185 110.291 0.894 RESID 19 (G): CA 44.274 44.274 46.032 -1.758 RESID 19 (G): H 8.331 8.331 8.044 0.287 RESID 20 (T): N 116.439 116.439 114.551 1.888 RESID 20 (T): HA 4.110 4.110 4.420 -0.310 RESID 20 (T): CA 62.430 62.430 62.470 -0.040 RESID 20 (T): CB 65.863 65.863 70.205 -4.342 RESID 20 (T): H 7.850 7.850 7.859 -0.009 RESID 21 (C): N 119.701 119.701 125.127 -5.426 RESID 21 (C): HA 4.273 4.273 4.599 -0.326 RESID 21 (C): CA 55.364 55.364 58.062 -2.698 RESID 21 (C): CB 38.016 38.016 30.045 7.971 RESID 21 (C): H 8.037 8.037 8.931 -0.894 RESID 22 (D): N 119.085 119.085 118.864 0.221 RESID 22 (D): HA 4.452 4.452 4.582 -0.130 RESID 22 (D): CA 53.927 53.927 54.679 -0.752 RESID 22 (D): CB 35.083 35.083 40.700 -5.617 RESID 22 (D): H 8.447 8.447 8.566 -0.119 RESID 23 (Y): N 121.546 121.546 121.263 0.283 RESID 23 (Y): HA 4.125 4.125 4.457 -0.332 RESID 23 (Y): CA 58.305 58.305 60.993 -2.688 RESID 23 (Y): CB 35.723 35.723 37.900 -2.177 RESID 23 (Y): H 8.037 8.037 7.876 0.161 RESID 24 (M): N 120.054 120.054 116.718 3.336 RESID 24 (M): HA 4.123 4.123 4.261 -0.138 RESID 24 (M): CA 56.163 56.163 58.183 -2.020 RESID 24 (M): CB 28.747 28.747 30.471 -1.724 RESID 24 (M): H 8.459 8.459 8.071 0.388 RESID 25 (Y): N 120.358 120.358 119.392 0.966 RESID 25 (Y): HA 4.124 4.124 4.242 -0.118 RESID 25 (Y): CA 59.645 59.645 59.937 -0.292 RESID 25 (Y): CB 35.510 35.510 37.618 -2.108 RESID 25 (Y): H 8.909 8.909 7.422 1.487 RESID 26 (S): N 112.447 112.447 112.129 0.318 RESID 26 (S): HA 4.124 4.124 4.607 -0.483 RESID 26 (S): CA 58.949 58.949 58.325 0.624 RESID 26 (S): CB 60.889 60.889 63.182 -2.293 RESID 26 (S): H 8.039 8.039 7.468 0.571 RESID 27 (H): N 116.202 116.202 115.065 1.137 RESID 27 (H): HA 4.224 4.224 4.402 -0.178 RESID 27 (H): CA 55.406 55.406 57.558 -2.152 RESID 27 (H): CB 25.552 25.552 26.798 -1.246 RESID 27 (H): H 7.790 7.790 8.059 -0.269 RESID 28 (C): N 115.699 115.699 116.101 -0.402 RESID 28 (C): HA 4.225 4.225 4.810 -0.585 RESID 28 (C): CA 55.394 55.394 59.907 -4.513 RESID 28 (C): CB 39.479 39.479 28.945 10.534 RESID 28 (C): H 8.096 8.096 7.989 0.107 RESID 29 (F): N 115.898 115.898 119.069 -3.171 RESID 29 (F): HA 4.598 4.598 4.916 -0.318 RESID 29 (F): CA 55.053 55.053 57.752 -2.699 RESID 29 (F): CB 37.470 37.470 40.785 -3.315 RESID 29 (F): H 7.682 7.682 7.749 -0.067 RESID 30 (G): N 107.941 107.941 107.618 0.323 RESID 30 (G): CA 42.894 42.894 46.404 -3.510 RESID 30 (G): H 7.577 7.577 8.688 -1.111 RESID 31 (V): N 115.625 115.625 113.705 1.920 RESID 31 (V): HA 4.048 4.048 4.110 -0.062 RESID 31 (V): CA 58.995 58.995 62.243 -3.248 RESID 31 (V): CB 30.343 30.343 31.880 -1.537 RESID 31 (V): H 7.584 7.584 7.861 -0.277 RESID 32 (K): N 123.707 123.707 121.519 2.188 RESID 32 (K): HA 4.196 4.196 3.628 0.568 RESID 32 (K): CA 53.280 53.280 56.330 -3.050 RESID 32 (K): CB 30.389 30.389 31.846 -1.456 RESID 32 (K): H 8.002 8.002 7.683 0.319 RESID 33 (H): N 119.228 119.228 122.789 -3.561 RESID 33 (H): HA 4.618 4.618 4.664 -0.046 RESID 33 (H): CA 52.353 52.353 55.069 -2.716 RESID 33 (H): CB 26.559 26.559 31.023 -4.464 RESID 33 (H): H 8.205 8.205 8.449 -0.244 RESID 34 (S): N 114.324 114.324 123.824 -9.500 RESID 34 (S): HA 4.329 4.329 4.463 -0.134 RESID 34 (S): CA 55.392 55.392 59.002 -3.610 RESID 34 (S): CB 61.072 61.072 63.634 -2.562 RESID 34 (S): H 7.814 7.814 8.846 -1.032 RESID 35 (S): N 117.133 117.133 120.671 -3.538 RESID 35 (S): HA 4.392 4.392 4.330 0.062 RESID 35 (S): CA 55.618 55.618 60.508 -4.890 RESID 35 (S): CB 61.247 61.247 63.445 -2.198 RESID 35 (S): H 8.185 8.185 8.702 -0.517 RESID 36 (G): N 107.839 107.839 107.253 0.586 RESID 36 (G): CA 42.423 42.423 45.354 -2.931 RESID 36 (G): H 8.021 8.021 8.639 -0.618 RESID 37 (G): N 109.587 109.587 106.098 3.489 RESID 37 (G): CA 42.587 42.587 45.343 -2.756 RESID 37 (G): H 8.159 8.159 10.185 -2.026 RESID 38 (G): N 107.839 107.839 108.497 -0.658 RESID 38 (G): CA 42.423 42.423 44.528 -2.105 RESID 38 (G): H 8.047 8.047 8.408 -0.361 RESID 39 (G): N 107.993 107.993 110.958 -2.965 RESID 39 (G): CA 42.543 42.543 45.232 -2.689 RESID 39 (G): H 8.095 8.095 8.302 -0.207 RESID 40 (S): N 116.643 116.643 116.580 0.063 RESID 40 (S): HA 4.394 4.394 4.588 -0.194 RESID 40 (S): CA 55.388 55.388 57.539 -2.151 RESID 40 (S): CB 61.227 61.227 64.023 -2.796 RESID 40 (S): H 8.079 8.079 7.958 0.121 RESID 41 (Y): N 120.646 120.646 125.083 -4.437 RESID 41 (Y): HA 4.451 4.451 4.385 0.066 RESID 41 (Y): CA 55.125 55.125 58.922 -3.797 RESID 41 (Y): CB 36.013 36.013 39.239 -3.226 RESID 41 (Y): H 7.854 7.854 8.590 -0.736 RESID 42 (H): N 118.252 118.252 122.752 -4.500 RESID 42 (H): HA 4.607 4.607 4.315 0.292 RESID 42 (H): CA 51.920 51.920 57.360 -5.440 RESID 42 (H): CB 27.108 27.108 29.948 -2.840 RESID 42 (H): H 7.806 7.806 8.458 -0.652 N HA C CA CB H RESID 3 (A): 5.516 -0.252 ----- -2.573 -3.032 -0.135 RESID 4 (W): 4.270 -0.485 ----- 4.920 -1.415 0.640 RESID 5 (C): 0.067 -0.687 ----- -3.241 6.374 0.657 RESID 6 (W): -2.120 1.048 ----- -3.811 -2.766 -1.035 RESID 7 (Y): 2.414 0.063 ----- -1.411 -1.349 -0.719 RESID 8 (T): 5.699 -0.556 ----- 0.091 -1.524 -0.695 RESID 9 (L): 1.232 -0.332 ----- -0.634 -3.941 -0.187 RESID 10 (A): 1.219 0.141 ----- -1.111 -1.708 -0.370 RESID 11 (M): -0.823 -0.123 ----- 0.268 -2.401 -0.338 RESID 12 (C): -0.695 -0.015 ----- -2.809 11.302 0.674 RESID 13 (G): -2.987 ----- ----- -2.537 ----- -0.604 RESID 14 (A): 0.055 -0.175 ----- -1.936 -3.063 -0.206 RESID 15 (G): -2.299 ----- ----- -3.627 ----- -0.664 RESID 16 (Y): -0.671 0.014 ----- -4.400 -3.636 -0.707 RESID 17 (D): 1.893 -0.207 ----- -3.055 -6.689 0.233 RESID 18 (S): -0.639 -0.251 ----- -2.778 5.635 -0.463 RESID 19 (G): 0.894 ----- ----- -1.758 ----- 0.287 RESID 20 (T): 1.888 -0.310 ----- -0.040 -4.342 -0.009 RESID 21 (C): -5.426 -0.326 ----- -2.698 7.971 -0.894 RESID 22 (D): 0.221 -0.130 ----- -0.752 -5.617 -0.119 RESID 23 (Y): 0.283 -0.332 ----- -2.688 -2.177 0.161 RESID 24 (M): 3.336 -0.138 ----- -2.020 -1.724 0.388 RESID 25 (Y): 0.966 -0.118 ----- -0.292 -2.108 1.487 RESID 26 (S): 0.318 -0.483 ----- 0.624 -2.293 0.571 RESID 27 (H): 1.137 -0.178 ----- -2.152 -1.246 -0.269 RESID 28 (C): -0.402 -0.585 ----- -4.513 10.534 0.107 RESID 29 (F): -3.171 -0.318 ----- -2.699 -3.315 -0.067 RESID 30 (G): 0.323 ----- ----- -3.510 ----- -1.111 RESID 31 (V): 1.920 -0.062 ----- -3.248 -1.537 -0.277 RESID 32 (K): 2.188 0.568 ----- -3.050 -1.456 0.319 RESID 33 (H): -3.561 -0.046 ----- -2.716 -4.464 -0.244 RESID 34 (S): -9.500 -0.134 ----- -3.610 -2.562 -1.032 RESID 35 (S): -3.538 0.062 ----- -4.890 -2.198 -0.517 RESID 36 (G): 0.586 ----- ----- -2.931 ----- -0.618 RESID 37 (G): 3.489 ----- ----- -2.756 ----- -2.026 RESID 38 (G): -0.658 ----- ----- -2.105 ----- -0.361 RESID 39 (G): -2.965 ----- ----- -2.689 ----- -0.207 RESID 40 (S): 0.063 -0.194 ----- -2.151 -2.796 0.121 RESID 41 (Y): -4.437 0.066 ----- -3.797 -3.226 -0.736 RESID 42 (H): -4.500 0.292 ----- -5.440 -2.840 -0.652 DATA CS_STAT_INFO N RMS: 2.990 ppm Count: 40 Average Difference: 0.210 +/- 3.021 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 49 Average Difference: 0.092 +/- 0.347 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.875 ppm Count: 41 Average Difference: 2.255 +/- 1.806 ppm DATA CS_STAT_INFO CB RMS: 4.395 ppm Count: 33 Average Difference: 1.092 +/- 4.324 ppm DATA CS_STAT_INFO HN RMS: 0.660 ppm Count: 40 Average Difference: 0.240 +/- 0.623 ppm