For BMRB entry 25930: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 172 (S): C 174.614 174.614 172.322 2.292 RESID 172 (S): CA 61.835 61.835 57.314 4.521 RESID 173 (N): N 122.177 122.177 120.175 2.002 RESID 173 (N): C 176.283 176.283 176.826 -0.543 RESID 173 (N): CA 51.013 51.013 51.995 -0.982 RESID 173 (N): H 8.868 8.868 7.804 1.064 RESID 174 (L): N 120.879 120.879 122.927 -2.048 RESID 174 (L): C 179.003 179.003 178.723 0.280 RESID 174 (L): CA 57.674 57.674 57.807 -0.133 RESID 174 (L): H 8.448 8.448 8.472 -0.024 RESID 175 (G): N 108.644 108.644 106.264 2.380 RESID 175 (G): C 176.118 176.118 176.286 -0.168 RESID 175 (G): CA 57.381 57.381 47.175 10.206 RESID 175 (G): H 8.559 8.559 8.570 -0.011 RESID 176 (W): N 121.514 121.514 122.739 -1.225 RESID 176 (W): C 178.235 178.235 178.465 -0.230 RESID 176 (W): CA 66.078 66.078 59.282 6.796 RESID 176 (W): H 7.964 7.964 7.472 0.492 RESID 177 (L): N 118.696 118.696 118.188 0.508 RESID 177 (L): C 178.916 178.916 178.641 0.275 RESID 177 (L): CA 60.241 60.241 58.573 1.668 RESID 177 (L): H 7.913 7.913 7.418 0.495 RESID 178 (S): N 113.664 113.664 116.304 -2.640 RESID 178 (S): C 175.624 175.624 176.813 -1.189 RESID 178 (S): CA 47.787 47.787 61.256 -13.469 RESID 178 (S): H 7.891 7.891 7.648 0.243 RESID 179 (L): N 120.431 120.431 121.785 -1.354 RESID 179 (L): C 177.671 177.671 179.080 -1.409 RESID 179 (L): CA 59.749 59.749 57.624 2.125 RESID 179 (L): H 7.527 7.527 7.449 0.078 RESID 180 (L): N 114.720 114.720 118.436 -3.716 RESID 180 (L): C 176.429 176.429 178.110 -1.681 RESID 180 (L): CA 57.306 57.306 57.659 -0.353 RESID 180 (L): H 7.550 7.550 7.483 0.067 RESID 181 (L): N 111.951 111.951 116.310 -4.359 RESID 181 (L): C 178.981 178.981 179.170 -0.189 RESID 181 (L): CA 53.752 53.752 57.837 -4.085 RESID 181 (L): H 7.409 7.409 7.412 -0.003 RESID 182 (L): N 118.970 118.970 119.994 -1.024 RESID 182 (L): CA 63.278 63.278 58.520 4.758 RESID 182 (L): H 7.558 7.558 7.869 -0.311 RESID 183 (P): C 177.629 177.629 178.703 -1.074 RESID 183 (P): CA 55.764 55.764 65.251 -9.487 RESID 184 (I): N 114.009 114.009 118.994 -4.985 RESID 184 (I): CA 59.958 59.958 65.451 -5.493 RESID 184 (I): H 7.915 7.915 7.400 0.515 RESID 185 (P): C 177.548 177.548 178.322 -0.774 RESID 185 (P): CA 55.801 55.801 65.939 -10.138 RESID 186 (L): N 115.064 115.064 116.768 -1.704 RESID 186 (L): C 177.926 177.926 178.926 -1.000 RESID 186 (L): CA 61.418 61.418 57.492 3.926 RESID 186 (L): H 6.885 6.885 7.334 -0.449 RESID 187 (I): N 119.018 119.018 119.830 -0.812 RESID 187 (I): C 177.772 177.772 177.454 0.318 RESID 187 (I): CA 54.264 54.264 64.525 -10.261 RESID 187 (I): H 8.102 8.102 7.650 0.452 RESID 188 (V): N 118.238 118.238 118.005 0.233 RESID 188 (V): C 177.673 177.673 177.492 0.181 RESID 188 (V): CA 58.453 58.453 65.965 -7.512 RESID 188 (V): H 7.897 7.897 7.627 0.270 RESID 189 (W): N 119.811 119.811 120.751 -0.940 RESID 189 (W): C 178.658 178.658 178.166 0.492 RESID 189 (W): CA 43.503 43.503 60.463 -16.960 RESID 189 (W): H 8.101 8.101 7.534 0.567 RESID 190 (V): N 117.110 117.110 119.330 -2.220 RESID 190 (V): C 178.409 178.409 178.477 -0.068 RESID 190 (V): CA 56.336 56.336 66.683 -10.347 RESID 190 (V): H 8.218 8.218 7.534 0.684 RESID 191 (K): N 119.145 119.145 119.761 -0.616 RESID 191 (K): C 178.540 178.540 178.171 0.369 RESID 191 (K): CA 58.848 58.848 58.852 -0.004 RESID 191 (K): H 7.991 7.991 7.618 0.373 RESID 192 (R): N 119.899 119.899 118.107 1.792 RESID 192 (R): C 177.491 177.491 178.085 -0.594 RESID 192 (R): CA 59.682 59.682 58.864 0.818 RESID 192 (R): H 7.847 7.847 7.502 0.345 RESID 193 (K): N 120.616 120.616 116.561 4.055 RESID 193 (K): C 177.501 177.501 176.267 1.234 RESID 193 (K): CA 57.572 57.572 57.175 0.397 RESID 193 (K): H 7.778 7.778 7.567 0.211 RESID 194 (E): N 121.156 121.156 117.562 3.594 RESID 194 (E): C 177.192 177.192 175.552 1.640 RESID 194 (E): CA 57.924 57.924 56.597 1.327 RESID 194 (E): H 7.948 7.948 7.777 0.171 RESID 195 (V): N 120.390 120.390 121.839 -1.449 RESID 195 (V): C 176.513 176.513 177.109 -0.596 RESID 195 (V): CA 46.871 46.871 62.773 -15.902 RESID 195 (V): H 7.880 7.880 8.215 -0.335 RESID 196 (Q): N 124.132 124.132 123.691 0.441 RESID 196 (Q): C 176.006 176.006 176.038 -0.032 RESID 196 (Q): CA 54.827 54.827 56.138 -1.310 RESID 196 (Q): H 8.207 8.207 8.294 -0.087 RESID 197 (K): N 124.255 124.255 119.773 4.482 RESID 197 (K): C 176.286 176.286 175.372 0.914 RESID 197 (K): CA 56.702 56.702 59.163 -2.461 RESID 197 (K): H 8.262 8.262 9.126 -0.864 N HA C CA CB H RESID 173 (N): 2.002 ----- -0.543 -0.982 ----- 1.064 RESID 174 (L): -2.048 ----- 0.280 -0.133 ----- -0.024 RESID 175 (G): 2.380 ----- -0.168 10.206 ----- -0.011 RESID 176 (W): -1.225 ----- -0.230 6.796 ----- 0.492 RESID 177 (L): 0.508 ----- 0.275 1.668 ----- 0.495 RESID 178 (S): -2.640 ----- -1.189 -13.469 ----- 0.243 RESID 179 (L): -1.354 ----- -1.409 2.125 ----- 0.078 RESID 180 (L): -3.716 ----- -1.681 -0.353 ----- 0.067 RESID 181 (L): -4.359 ----- -0.189 -4.085 ----- -0.003 RESID 182 (L): -1.024 ----- ----- 4.758 ----- -0.311 RESID 183 (P): ----- ----- -1.074 -9.487 ----- ----- RESID 184 (I): -4.985 ----- ----- -5.493 ----- 0.515 RESID 185 (P): ----- ----- -0.774 -10.138 ----- ----- RESID 186 (L): -1.704 ----- -1.000 3.926 ----- -0.449 RESID 187 (I): -0.812 ----- 0.318 -10.261 ----- 0.452 RESID 188 (V): 0.233 ----- 0.181 -7.512 ----- 0.270 RESID 189 (W): -0.940 ----- 0.492 -16.960 ----- 0.567 RESID 190 (V): -2.220 ----- -0.068 -10.347 ----- 0.684 RESID 191 (K): -0.616 ----- 0.369 -0.004 ----- 0.373 RESID 192 (R): 1.792 ----- -0.594 0.818 ----- 0.345 RESID 193 (K): 4.055 ----- 1.234 0.397 ----- 0.211 RESID 194 (E): 3.594 ----- 1.640 1.327 ----- 0.171 RESID 195 (V): -1.449 ----- -0.596 -15.902 ----- -0.335 RESID 196 (Q): 0.441 ----- -0.032 -1.310 ----- -0.087 RESID 197 (K): 4.482 ----- 0.914 -2.461 ----- -0.864 DATA CS_STAT_INFO N RMS: 2.536 ppm Count: 23 Average Difference: 0.418 +/- 2.557 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.937 ppm Count: 24 Average Difference: 0.065 +/- 0.955 ppm DATA CS_STAT_INFO CA RMS: 7.488 ppm Count: 26 Average Difference: 2.783 +/- 7.090 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.443 ppm Count: 23 Average Difference: -0.171 +/- 0.418 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 172 (S): C 174.614 174.614 174.360 0.254 RESID 172 (S): CA 61.835 61.835 58.206 3.629 RESID 173 (N): N 122.177 122.177 122.195 -0.018 RESID 173 (N): C 176.283 176.283 176.235 0.048 RESID 173 (N): CA 51.013 51.013 53.381 -2.368 RESID 173 (N): H 8.868 8.868 8.631 0.237 RESID 174 (L): N 120.879 120.879 122.703 -1.824 RESID 174 (L): C 179.003 179.003 178.814 0.189 RESID 174 (L): CA 57.674 57.674 57.734 -0.060 RESID 174 (L): H 8.448 8.448 8.194 0.254 RESID 175 (G): N 108.644 108.644 106.588 2.056 RESID 175 (G): C 176.118 176.118 176.039 0.079 RESID 175 (G): CA 57.381 57.381 46.835 10.546 RESID 175 (G): H 8.559 8.559 8.512 0.047 RESID 176 (W): N 121.514 121.514 123.230 -1.716 RESID 176 (W): C 178.235 178.235 177.789 0.446 RESID 176 (W): CA 66.078 66.078 60.809 5.269 RESID 176 (W): H 7.964 7.964 7.668 0.296 RESID 177 (L): N 118.696 118.696 117.132 1.564 RESID 177 (L): C 178.916 178.916 178.622 0.294 RESID 177 (L): CA 60.241 60.241 58.103 2.138 RESID 177 (L): H 7.913 7.913 7.508 0.406 RESID 178 (S): N 113.664 113.664 116.385 -2.721 RESID 178 (S): C 175.624 175.624 176.797 -1.173 RESID 178 (S): CA 47.787 47.787 61.311 -13.524 RESID 178 (S): H 7.891 7.891 7.629 0.262 RESID 179 (L): N 120.431 120.431 121.889 -1.458 RESID 179 (L): C 177.671 177.671 179.115 -1.444 RESID 179 (L): CA 59.749 59.749 57.503 2.246 RESID 179 (L): H 7.527 7.527 7.408 0.119 RESID 180 (L): N 114.720 114.720 118.521 -3.801 RESID 180 (L): C 176.429 176.429 178.059 -1.630 RESID 180 (L): CA 57.306 57.306 57.683 -0.377 RESID 180 (L): H 7.550 7.550 7.553 -0.003 RESID 181 (L): N 111.951 111.951 116.143 -4.192 RESID 181 (L): C 178.981 178.981 179.188 -0.207 RESID 181 (L): CA 53.752 53.752 57.680 -3.928 RESID 181 (L): H 7.409 7.409 7.434 -0.025 RESID 182 (L): N 118.970 118.970 120.365 -1.395 RESID 182 (L): CA 63.278 63.278 58.157 5.121 RESID 182 (L): H 7.558 7.558 7.817 -0.260 RESID 183 (P): C 177.629 177.629 178.466 -0.837 RESID 183 (P): CA 55.764 55.764 64.342 -8.578 RESID 184 (I): N 114.009 114.009 119.609 -5.600 RESID 184 (I): CA 59.958 59.958 63.058 -3.100 RESID 184 (I): H 7.915 7.915 7.455 0.460 RESID 185 (P): C 177.548 177.548 178.245 -0.697 RESID 185 (P): CA 55.801 55.801 65.661 -9.860 RESID 186 (L): N 115.064 115.064 117.561 -2.497 RESID 186 (L): C 177.926 177.926 178.717 -0.791 RESID 186 (L): CA 61.418 61.418 57.571 3.847 RESID 186 (L): H 6.885 6.885 7.235 -0.350 RESID 187 (I): N 119.018 119.018 117.272 1.746 RESID 187 (I): C 177.772 177.772 177.395 0.377 RESID 187 (I): CA 54.264 54.264 65.224 -10.960 RESID 187 (I): H 8.102 8.102 7.800 0.302 RESID 188 (V): N 118.238 118.238 120.305 -2.067 RESID 188 (V): C 177.673 177.673 177.984 -0.311 RESID 188 (V): CA 58.453 58.453 66.180 -7.727 RESID 188 (V): H 7.897 7.897 7.315 0.582 RESID 189 (W): N 119.811 119.811 119.928 -0.117 RESID 189 (W): C 178.658 178.658 178.790 -0.132 RESID 189 (W): CA 43.503 43.503 60.926 -17.423 RESID 189 (W): H 8.101 8.101 7.675 0.426 RESID 190 (V): N 117.110 117.110 118.939 -1.829 RESID 190 (V): C 178.409 178.409 177.917 0.492 RESID 190 (V): CA 56.336 56.336 67.145 -10.809 RESID 190 (V): H 8.218 8.218 7.568 0.650 RESID 191 (K): N 119.145 119.145 119.181 -0.036 RESID 191 (K): C 178.540 178.540 178.568 -0.028 RESID 191 (K): CA 58.848 58.848 59.132 -0.284 RESID 191 (K): H 7.991 7.991 7.572 0.419 RESID 192 (R): N 119.899 119.899 117.750 2.149 RESID 192 (R): C 177.491 177.491 178.149 -0.658 RESID 192 (R): CA 59.682 59.682 58.272 1.410 RESID 192 (R): H 7.847 7.847 7.545 0.302 RESID 193 (K): N 120.616 120.616 118.878 1.738 RESID 193 (K): C 177.501 177.501 176.526 0.975 RESID 193 (K): CA 57.572 57.572 57.231 0.341 RESID 193 (K): H 7.778 7.778 7.597 0.181 RESID 194 (E): N 121.156 121.156 117.671 3.485 RESID 194 (E): C 177.192 177.192 175.150 2.042 RESID 194 (E): CA 57.924 57.924 56.927 0.997 RESID 194 (E): H 7.948 7.948 7.800 0.148 RESID 195 (V): N 120.390 120.390 119.500 0.890 RESID 195 (V): C 176.513 176.513 175.060 1.453 RESID 195 (V): CA 46.871 46.871 64.052 -17.181 RESID 195 (V): H 7.880 7.880 8.050 -0.170 RESID 196 (Q): N 124.132 124.132 126.489 -2.357 RESID 196 (Q): C 176.006 176.006 175.709 0.297 RESID 196 (Q): CA 54.827 54.827 55.871 -1.044 RESID 196 (Q): H 8.207 8.207 8.434 -0.227 RESID 197 (K): N 124.255 124.255 120.048 4.207 RESID 197 (K): C 176.286 176.286 176.662 -0.376 RESID 197 (K): CA 56.702 56.702 58.103 -1.401 RESID 197 (K): H 8.262 8.262 8.741 -0.479 N HA C CA CB H RESID 173 (N): -0.018 ----- 0.048 -2.368 ----- 0.237 RESID 174 (L): -1.824 ----- 0.189 -0.060 ----- 0.254 RESID 175 (G): 2.056 ----- 0.079 10.546 ----- 0.047 RESID 176 (W): -1.716 ----- 0.446 5.269 ----- 0.296 RESID 177 (L): 1.564 ----- 0.294 2.138 ----- 0.406 RESID 178 (S): -2.721 ----- -1.173 -13.524 ----- 0.262 RESID 179 (L): -1.458 ----- -1.444 2.246 ----- 0.119 RESID 180 (L): -3.801 ----- -1.630 -0.377 ----- -0.003 RESID 181 (L): -4.192 ----- -0.207 -3.928 ----- -0.025 RESID 182 (L): -1.395 ----- ----- 5.121 ----- -0.260 RESID 183 (P): ----- ----- -0.837 -8.578 ----- ----- RESID 184 (I): -5.600 ----- ----- -3.100 ----- 0.460 RESID 185 (P): ----- ----- -0.697 -9.860 ----- ----- RESID 186 (L): -2.497 ----- -0.791 3.847 ----- -0.350 RESID 187 (I): 1.746 ----- 0.377 -10.960 ----- 0.302 RESID 188 (V): -2.067 ----- -0.311 -7.727 ----- 0.582 RESID 189 (W): -0.117 ----- -0.132 -17.423 ----- 0.426 RESID 190 (V): -1.829 ----- 0.492 -10.809 ----- 0.650 RESID 191 (K): -0.036 ----- -0.028 -0.284 ----- 0.419 RESID 192 (R): 2.149 ----- -0.658 1.410 ----- 0.302 RESID 193 (K): 1.738 ----- 0.975 0.341 ----- 0.181 RESID 194 (E): 3.485 ----- 2.042 0.997 ----- 0.148 RESID 195 (V): 0.890 ----- 1.453 -17.181 ----- -0.170 RESID 196 (Q): -2.357 ----- 0.297 -1.044 ----- -0.227 RESID 197 (K): 4.207 ----- -0.376 -1.401 ----- -0.479 DATA CS_STAT_INFO N RMS: 2.541 ppm Count: 23 Average Difference: 0.600 +/- 2.525 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.836 ppm Count: 24 Average Difference: 0.056 +/- 0.852 ppm DATA CS_STAT_INFO CA RMS: 7.568 ppm Count: 26 Average Difference: 2.811 +/- 7.165 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.331 ppm Count: 23 Average Difference: -0.156 +/- 0.299 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 172 (S): C 174.614 174.614 173.021 1.593 RESID 172 (S): CA 61.835 61.835 57.464 4.371 RESID 173 (N): N 122.177 122.177 122.389 -0.212 RESID 173 (N): C 176.283 176.283 176.171 0.112 RESID 173 (N): CA 51.013 51.013 52.680 -1.667 RESID 173 (N): H 8.868 8.868 8.624 0.244 RESID 174 (L): N 120.879 120.879 122.970 -2.091 RESID 174 (L): C 179.003 179.003 178.581 0.422 RESID 174 (L): CA 57.674 57.674 57.268 0.406 RESID 174 (L): H 8.448 8.448 7.694 0.754 RESID 175 (G): N 108.644 108.644 106.458 2.186 RESID 175 (G): C 176.118 176.118 175.827 0.291 RESID 175 (G): CA 57.381 57.381 46.418 10.963 RESID 175 (G): H 8.559 8.559 8.286 0.273 RESID 176 (W): N 121.514 121.514 123.256 -1.742 RESID 176 (W): C 178.235 178.235 177.091 1.144 RESID 176 (W): CA 66.078 66.078 59.691 6.387 RESID 176 (W): H 7.964 7.964 7.598 0.366 RESID 177 (L): N 118.696 118.696 116.765 1.931 RESID 177 (L): C 178.916 178.916 178.147 0.769 RESID 177 (L): CA 60.241 60.241 57.739 2.502 RESID 177 (L): H 7.913 7.913 7.443 0.470 RESID 178 (S): N 113.664 113.664 115.781 -2.117 RESID 178 (S): C 175.624 175.624 176.659 -1.035 RESID 178 (S): CA 47.787 47.787 61.106 -13.319 RESID 178 (S): H 7.891 7.891 7.447 0.444 RESID 179 (L): N 120.431 120.431 121.128 -0.697 RESID 179 (L): C 177.671 177.671 178.659 -0.988 RESID 179 (L): CA 59.749 59.749 57.487 2.262 RESID 179 (L): H 7.527 7.527 7.266 0.261 RESID 180 (L): N 114.720 114.720 118.315 -3.595 RESID 180 (L): C 176.429 176.429 177.925 -1.496 RESID 180 (L): CA 57.306 57.306 57.411 -0.105 RESID 180 (L): H 7.550 7.550 7.138 0.412 RESID 181 (L): N 111.951 111.951 115.810 -3.859 RESID 181 (L): C 178.981 178.981 179.138 -0.157 RESID 181 (L): CA 53.752 53.752 57.631 -3.879 RESID 181 (L): H 7.409 7.409 7.332 0.077 RESID 182 (L): N 118.970 118.970 120.358 -1.388 RESID 182 (L): CA 63.278 63.278 58.069 5.209 RESID 182 (L): H 7.558 7.558 7.806 -0.248 RESID 183 (P): C 177.629 177.629 178.365 -0.736 RESID 183 (P): CA 55.764 55.764 64.126 -8.361 RESID 184 (I): N 114.009 114.009 119.947 -5.938 RESID 184 (I): CA 59.958 59.958 62.829 -2.871 RESID 184 (I): H 7.915 7.915 7.463 0.452 RESID 185 (P): C 177.548 177.548 178.299 -0.751 RESID 185 (P): CA 55.801 55.801 65.642 -9.841 RESID 186 (L): N 115.064 115.064 116.055 -0.991 RESID 186 (L): C 177.926 177.926 178.489 -0.563 RESID 186 (L): CA 61.418 61.418 58.077 3.341 RESID 186 (L): H 6.885 6.885 7.330 -0.445 RESID 187 (I): N 119.018 119.018 116.576 2.442 RESID 187 (I): C 177.772 177.772 177.745 0.027 RESID 187 (I): CA 54.264 54.264 63.904 -9.640 RESID 187 (I): H 8.102 8.102 7.747 0.355 RESID 188 (V): N 118.238 118.238 118.827 -0.589 RESID 188 (V): C 177.673 177.673 177.487 0.186 RESID 188 (V): CA 58.453 58.453 65.294 -6.841 RESID 188 (V): H 7.897 7.897 7.418 0.479 RESID 189 (W): N 119.811 119.811 122.730 -2.919 RESID 189 (W): C 178.658 178.658 178.025 0.633 RESID 189 (W): CA 43.503 43.503 60.637 -17.134 RESID 189 (W): H 8.101 8.101 7.518 0.583 RESID 190 (V): N 117.110 117.110 116.563 0.547 RESID 190 (V): C 178.409 178.409 177.449 0.960 RESID 190 (V): CA 56.336 56.336 66.076 -9.740 RESID 190 (V): H 8.218 8.218 7.445 0.773 RESID 191 (K): N 119.145 119.145 119.731 -0.586 RESID 191 (K): C 178.540 178.540 178.470 0.070 RESID 191 (K): CA 58.848 58.848 59.178 -0.330 RESID 191 (K): H 7.991 7.991 7.715 0.276 RESID 192 (R): N 119.899 119.899 118.728 1.171 RESID 192 (R): C 177.491 177.491 177.891 -0.400 RESID 192 (R): CA 59.682 59.682 58.636 1.046 RESID 192 (R): H 7.847 7.847 7.785 0.062 RESID 193 (K): N 120.616 120.616 117.216 3.400 RESID 193 (K): C 177.501 177.501 177.686 -0.185 RESID 193 (K): CA 57.572 57.572 58.785 -1.214 RESID 193 (K): H 7.778 7.778 7.262 0.516 RESID 194 (E): N 121.156 121.156 118.665 2.491 RESID 194 (E): C 177.192 177.192 175.870 1.322 RESID 194 (E): CA 57.924 57.924 56.801 1.123 RESID 194 (E): H 7.948 7.948 7.491 0.457 RESID 195 (V): N 120.390 120.390 124.848 -4.458 RESID 195 (V): C 176.513 176.513 176.194 0.319 RESID 195 (V): CA 46.871 46.871 63.187 -16.316 RESID 195 (V): H 7.880 7.880 8.058 -0.178 RESID 196 (Q): N 124.132 124.132 120.428 3.704 RESID 196 (Q): C 176.006 176.006 176.366 -0.360 RESID 196 (Q): CA 54.827 54.827 55.471 -0.644 RESID 196 (Q): H 8.207 8.207 8.067 0.140 RESID 197 (K): N 124.255 124.255 123.286 0.969 RESID 197 (K): C 176.286 176.286 175.808 0.478 RESID 197 (K): CA 56.702 56.702 57.255 -0.553 RESID 197 (K): H 8.262 8.262 8.286 -0.024 N HA C CA CB H RESID 173 (N): -0.212 ----- 0.112 -1.667 ----- 0.244 RESID 174 (L): -2.091 ----- 0.422 0.406 ----- 0.754 RESID 175 (G): 2.186 ----- 0.291 10.963 ----- 0.273 RESID 176 (W): -1.742 ----- 1.144 6.387 ----- 0.366 RESID 177 (L): 1.931 ----- 0.769 2.502 ----- 0.470 RESID 178 (S): -2.117 ----- -1.035 -13.319 ----- 0.444 RESID 179 (L): -0.697 ----- -0.988 2.262 ----- 0.261 RESID 180 (L): -3.595 ----- -1.496 -0.105 ----- 0.412 RESID 181 (L): -3.859 ----- -0.157 -3.879 ----- 0.077 RESID 182 (L): -1.388 ----- ----- 5.209 ----- -0.248 RESID 183 (P): ----- ----- -0.736 -8.361 ----- ----- RESID 184 (I): -5.938 ----- ----- -2.871 ----- 0.452 RESID 185 (P): ----- ----- -0.751 -9.841 ----- ----- RESID 186 (L): -0.991 ----- -0.563 3.341 ----- -0.445 RESID 187 (I): 2.442 ----- 0.027 -9.640 ----- 0.355 RESID 188 (V): -0.589 ----- 0.186 -6.841 ----- 0.479 RESID 189 (W): -2.919 ----- 0.633 -17.134 ----- 0.583 RESID 190 (V): 0.547 ----- 0.960 -9.740 ----- 0.773 RESID 191 (K): -0.586 ----- 0.070 -0.330 ----- 0.276 RESID 192 (R): 1.171 ----- -0.400 1.046 ----- 0.062 RESID 193 (K): 3.400 ----- -0.185 -1.214 ----- 0.516 RESID 194 (E): 2.491 ----- 1.322 1.123 ----- 0.457 RESID 195 (V): -4.458 ----- 0.319 -16.316 ----- -0.178 RESID 196 (Q): 3.704 ----- -0.360 -0.644 ----- 0.140 RESID 197 (K): 0.969 ----- 0.478 -0.553 ----- -0.024 DATA CS_STAT_INFO N RMS: 2.605 ppm Count: 23 Average Difference: 0.537 +/- 2.606 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.769 ppm Count: 24 Average Difference: -0.069 +/- 0.783 ppm DATA CS_STAT_INFO CA RMS: 7.336 ppm Count: 26 Average Difference: 2.494 +/- 7.035 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.410 ppm Count: 23 Average Difference: -0.283 +/- 0.304 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 172 (S): C 174.614 174.614 174.097 0.517 RESID 172 (S): CA 61.835 61.835 57.911 3.924 RESID 173 (N): N 122.177 122.177 122.503 -0.326 RESID 173 (N): C 176.283 176.283 176.390 -0.107 RESID 173 (N): CA 51.013 51.013 53.445 -2.432 RESID 173 (N): H 8.868 8.868 8.632 0.236 RESID 174 (L): N 120.879 120.879 122.810 -1.931 RESID 174 (L): C 179.003 179.003 179.290 -0.287 RESID 174 (L): CA 57.674 57.674 57.129 0.545 RESID 174 (L): H 8.448 8.448 8.293 0.155 RESID 175 (G): N 108.644 108.644 106.427 2.217 RESID 175 (G): C 176.118 176.118 175.762 0.356 RESID 175 (G): CA 57.381 57.381 46.883 10.498 RESID 175 (G): H 8.559 8.559 8.488 0.071 RESID 176 (W): N 121.514 121.514 124.172 -2.658 RESID 176 (W): C 178.235 178.235 177.607 0.628 RESID 176 (W): CA 66.078 66.078 61.152 4.926 RESID 176 (W): H 7.964 7.964 7.419 0.545 RESID 177 (L): N 118.696 118.696 117.792 0.904 RESID 177 (L): C 178.916 178.916 178.468 0.448 RESID 177 (L): CA 60.241 60.241 58.310 1.931 RESID 177 (L): H 7.913 7.913 7.494 0.419 RESID 178 (S): N 113.664 113.664 115.985 -2.321 RESID 178 (S): C 175.624 175.624 176.721 -1.097 RESID 178 (S): CA 47.787 47.787 61.115 -13.328 RESID 178 (S): H 7.891 7.891 7.563 0.328 RESID 179 (L): N 120.431 120.431 121.148 -0.717 RESID 179 (L): C 177.671 177.671 178.907 -1.236 RESID 179 (L): CA 59.749 59.749 57.077 2.672 RESID 179 (L): H 7.527 7.527 7.177 0.350 RESID 180 (L): N 114.720 114.720 117.957 -3.237 RESID 180 (L): C 176.429 176.429 177.975 -1.546 RESID 180 (L): CA 57.306 57.306 57.180 0.126 RESID 180 (L): H 7.550 7.550 6.949 0.601 RESID 181 (L): N 111.951 111.951 115.738 -3.787 RESID 181 (L): C 178.981 178.981 179.137 -0.156 RESID 181 (L): CA 53.752 53.752 57.670 -3.918 RESID 181 (L): H 7.409 7.409 7.317 0.092 RESID 182 (L): N 118.970 118.970 120.215 -1.245 RESID 182 (L): CA 63.278 63.278 58.382 4.896 RESID 182 (L): H 7.558 7.558 7.930 -0.372 RESID 183 (P): C 177.629 177.629 178.807 -1.178 RESID 183 (P): CA 55.764 55.764 64.230 -8.466 RESID 184 (I): N 114.009 114.009 119.717 -5.708 RESID 184 (I): CA 59.958 59.958 62.937 -2.978 RESID 184 (I): H 7.915 7.915 7.495 0.420 RESID 185 (P): C 177.548 177.548 178.338 -0.790 RESID 185 (P): CA 55.801 55.801 65.292 -9.491 RESID 186 (L): N 115.064 115.064 119.128 -4.064 RESID 186 (L): C 177.926 177.926 178.472 -0.546 RESID 186 (L): CA 61.418 61.418 57.627 3.791 RESID 186 (L): H 6.885 6.885 7.337 -0.452 RESID 187 (I): N 119.018 119.018 119.027 -0.009 RESID 187 (I): C 177.772 177.772 177.820 -0.048 RESID 187 (I): CA 54.264 54.264 63.971 -9.707 RESID 187 (I): H 8.102 8.102 7.648 0.454 RESID 188 (V): N 118.238 118.238 117.141 1.097 RESID 188 (V): C 177.673 177.673 177.356 0.317 RESID 188 (V): CA 58.453 58.453 66.096 -7.643 RESID 188 (V): H 7.897 7.897 7.417 0.480 RESID 189 (W): N 119.811 119.811 121.801 -1.990 RESID 189 (W): C 178.658 178.658 177.830 0.828 RESID 189 (W): CA 43.503 43.503 61.418 -17.915 RESID 189 (W): H 8.101 8.101 7.519 0.582 RESID 190 (V): N 117.110 117.110 119.121 -2.011 RESID 190 (V): C 178.409 178.409 177.853 0.556 RESID 190 (V): CA 56.336 56.336 66.924 -10.588 RESID 190 (V): H 8.218 8.218 7.579 0.639 RESID 191 (K): N 119.145 119.145 119.875 -0.730 RESID 191 (K): C 178.540 178.540 178.168 0.372 RESID 191 (K): CA 58.848 58.848 59.308 -0.460 RESID 191 (K): H 7.991 7.991 7.523 0.468 RESID 192 (R): N 119.899 119.899 117.992 1.907 RESID 192 (R): C 177.491 177.491 177.975 -0.484 RESID 192 (R): CA 59.682 59.682 58.383 1.299 RESID 192 (R): H 7.847 7.847 7.408 0.439 RESID 193 (K): N 120.616 120.616 117.633 2.983 RESID 193 (K): C 177.501 177.501 176.435 1.066 RESID 193 (K): CA 57.572 57.572 57.034 0.538 RESID 193 (K): H 7.778 7.778 7.377 0.401 RESID 194 (E): N 121.156 121.156 117.330 3.826 RESID 194 (E): C 177.192 177.192 174.956 2.236 RESID 194 (E): CA 57.924 57.924 56.793 1.131 RESID 194 (E): H 7.948 7.948 7.626 0.322 RESID 195 (V): N 120.390 120.390 120.108 0.282 RESID 195 (V): C 176.513 176.513 175.184 1.329 RESID 195 (V): CA 46.871 46.871 61.556 -14.685 RESID 195 (V): H 7.880 7.880 8.434 -0.554 RESID 196 (Q): N 124.132 124.132 127.581 -3.449 RESID 196 (Q): C 176.006 176.006 174.998 1.008 RESID 196 (Q): CA 54.827 54.827 55.914 -1.087 RESID 196 (Q): H 8.207 8.207 8.419 -0.212 RESID 197 (K): N 124.255 124.255 118.380 5.875 RESID 197 (K): C 176.286 176.286 175.376 0.910 RESID 197 (K): CA 56.702 56.702 57.153 -0.451 RESID 197 (K): H 8.262 8.262 8.772 -0.510 N HA C CA CB H RESID 173 (N): -0.326 ----- -0.107 -2.432 ----- 0.236 RESID 174 (L): -1.931 ----- -0.287 0.545 ----- 0.155 RESID 175 (G): 2.217 ----- 0.356 10.498 ----- 0.071 RESID 176 (W): -2.658 ----- 0.628 4.926 ----- 0.545 RESID 177 (L): 0.904 ----- 0.448 1.931 ----- 0.419 RESID 178 (S): -2.321 ----- -1.097 -13.328 ----- 0.328 RESID 179 (L): -0.717 ----- -1.236 2.672 ----- 0.350 RESID 180 (L): -3.237 ----- -1.546 0.126 ----- 0.601 RESID 181 (L): -3.787 ----- -0.156 -3.918 ----- 0.092 RESID 182 (L): -1.245 ----- ----- 4.896 ----- -0.372 RESID 183 (P): ----- ----- -1.178 -8.466 ----- ----- RESID 184 (I): -5.708 ----- ----- -2.978 ----- 0.420 RESID 185 (P): ----- ----- -0.790 -9.491 ----- ----- RESID 186 (L): -4.064 ----- -0.546 3.791 ----- -0.452 RESID 187 (I): -0.009 ----- -0.048 -9.707 ----- 0.454 RESID 188 (V): 1.097 ----- 0.317 -7.643 ----- 0.480 RESID 189 (W): -1.990 ----- 0.828 -17.915 ----- 0.582 RESID 190 (V): -2.011 ----- 0.556 -10.588 ----- 0.639 RESID 191 (K): -0.730 ----- 0.372 -0.460 ----- 0.468 RESID 192 (R): 1.907 ----- -0.484 1.299 ----- 0.439 RESID 193 (K): 2.983 ----- 1.066 0.538 ----- 0.401 RESID 194 (E): 3.826 ----- 2.236 1.131 ----- 0.322 RESID 195 (V): 0.282 ----- 1.329 -14.685 ----- -0.554 RESID 196 (Q): -3.449 ----- 1.008 -1.087 ----- -0.212 RESID 197 (K): 5.875 ----- 0.910 -0.451 ----- -0.510 DATA CS_STAT_INFO N RMS: 2.808 ppm Count: 23 Average Difference: 0.656 +/- 2.792 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.907 ppm Count: 24 Average Difference: -0.129 +/- 0.917 ppm DATA CS_STAT_INFO CA RMS: 7.272 ppm Count: 26 Average Difference: 2.572 +/- 6.937 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.425 ppm Count: 23 Average Difference: -0.213 +/- 0.376 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 172 (S): C 174.614 174.614 173.774 0.840 RESID 172 (S): CA 61.835 61.835 58.439 3.396 RESID 173 (N): N 122.177 122.177 114.467 7.710 RESID 173 (N): C 176.283 176.283 176.230 0.053 RESID 173 (N): CA 51.013 51.013 54.351 -3.338 RESID 173 (N): H 8.868 8.868 8.663 0.205 RESID 174 (L): N 120.879 120.879 119.730 1.149 RESID 174 (L): C 179.003 179.003 178.654 0.349 RESID 174 (L): CA 57.674 57.674 58.028 -0.354 RESID 174 (L): H 8.448 8.448 8.221 0.227 RESID 175 (G): N 108.644 108.644 106.016 2.628 RESID 175 (G): C 176.118 176.118 176.055 0.063 RESID 175 (G): CA 57.381 57.381 46.982 10.399 RESID 175 (G): H 8.559 8.559 8.642 -0.083 RESID 176 (W): N 121.514 121.514 121.384 0.130 RESID 176 (W): C 178.235 178.235 178.404 -0.169 RESID 176 (W): CA 66.078 66.078 60.944 5.134 RESID 176 (W): H 7.964 7.964 7.674 0.290 RESID 177 (L): N 118.696 118.696 117.514 1.182 RESID 177 (L): C 178.916 178.916 178.328 0.588 RESID 177 (L): CA 60.241 60.241 58.117 2.124 RESID 177 (L): H 7.913 7.913 7.538 0.375 RESID 178 (S): N 113.664 113.664 116.024 -2.360 RESID 178 (S): C 175.624 175.624 176.811 -1.187 RESID 178 (S): CA 47.787 47.787 61.005 -13.218 RESID 178 (S): H 7.891 7.891 7.516 0.375 RESID 179 (L): N 120.431 120.431 121.798 -1.367 RESID 179 (L): C 177.671 177.671 178.915 -1.244 RESID 179 (L): CA 59.749 59.749 57.531 2.218 RESID 179 (L): H 7.527 7.527 7.443 0.084 RESID 180 (L): N 114.720 114.720 118.597 -3.877 RESID 180 (L): C 176.429 176.429 178.093 -1.664 RESID 180 (L): CA 57.306 57.306 57.668 -0.362 RESID 180 (L): H 7.550 7.550 7.497 0.053 RESID 181 (L): N 111.951 111.951 116.133 -4.182 RESID 181 (L): C 178.981 178.981 179.324 -0.343 RESID 181 (L): CA 53.752 53.752 57.846 -4.095 RESID 181 (L): H 7.409 7.409 7.441 -0.032 RESID 182 (L): N 118.970 118.970 120.398 -1.428 RESID 182 (L): CA 63.278 63.278 58.540 4.738 RESID 182 (L): H 7.558 7.558 7.936 -0.378 RESID 183 (P): C 177.629 177.629 178.426 -0.797 RESID 183 (P): CA 55.764 55.764 64.362 -8.598 RESID 184 (I): N 114.009 114.009 118.211 -4.202 RESID 184 (I): CA 59.958 59.958 63.244 -3.286 RESID 184 (I): H 7.915 7.915 7.472 0.443 RESID 185 (P): C 177.548 177.548 178.514 -0.966 RESID 185 (P): CA 55.801 55.801 65.238 -9.437 RESID 186 (L): N 115.064 115.064 118.604 -3.540 RESID 186 (L): C 177.926 177.926 178.353 -0.427 RESID 186 (L): CA 61.418 61.418 57.590 3.828 RESID 186 (L): H 6.885 6.885 7.216 -0.331 RESID 187 (I): N 119.018 119.018 119.350 -0.332 RESID 187 (I): C 177.772 177.772 177.464 0.308 RESID 187 (I): CA 54.264 54.264 64.760 -10.496 RESID 187 (I): H 8.102 8.102 7.400 0.702 RESID 188 (V): N 118.238 118.238 118.571 -0.333 RESID 188 (V): C 177.673 177.673 178.284 -0.611 RESID 188 (V): CA 58.453 58.453 66.363 -7.910 RESID 188 (V): H 7.897 7.897 7.534 0.363 RESID 189 (W): N 119.811 119.811 120.986 -1.175 RESID 189 (W): C 178.658 178.658 178.344 0.314 RESID 189 (W): CA 43.503 43.503 60.208 -16.705 RESID 189 (W): H 8.101 8.101 7.511 0.590 RESID 190 (V): N 117.110 117.110 118.636 -1.526 RESID 190 (V): C 178.409 178.409 177.859 0.550 RESID 190 (V): CA 56.336 56.336 66.525 -10.189 RESID 190 (V): H 8.218 8.218 7.575 0.643 RESID 191 (K): N 119.145 119.145 119.651 -0.506 RESID 191 (K): C 178.540 178.540 178.409 0.131 RESID 191 (K): CA 58.848 58.848 59.304 -0.456 RESID 191 (K): H 7.991 7.991 7.471 0.520 RESID 192 (R): N 119.899 119.899 119.638 0.261 RESID 192 (R): C 177.491 177.491 177.919 -0.428 RESID 192 (R): CA 59.682 59.682 58.219 1.463 RESID 192 (R): H 7.847 7.847 7.706 0.141 RESID 193 (K): N 120.616 120.616 116.950 3.666 RESID 193 (K): C 177.501 177.501 175.908 1.593 RESID 193 (K): CA 57.572 57.572 57.654 -0.082 RESID 193 (K): H 7.778 7.778 7.229 0.549 RESID 194 (E): N 121.156 121.156 118.604 2.552 RESID 194 (E): C 177.192 177.192 175.021 2.171 RESID 194 (E): CA 57.924 57.924 57.018 0.906 RESID 194 (E): H 7.948 7.948 7.679 0.269 RESID 195 (V): N 120.390 120.390 119.400 0.990 RESID 195 (V): C 176.513 176.513 175.429 1.084 RESID 195 (V): CA 46.871 46.871 60.834 -13.963 RESID 195 (V): H 7.880 7.880 7.925 -0.045 RESID 196 (Q): N 124.132 124.132 125.373 -1.241 RESID 196 (Q): C 176.006 176.006 176.112 -0.106 RESID 196 (Q): CA 54.827 54.827 54.782 0.045 RESID 196 (Q): H 8.207 8.207 8.228 -0.021 RESID 197 (K): N 124.255 124.255 119.719 4.536 RESID 197 (K): C 176.286 176.286 177.059 -0.773 RESID 197 (K): CA 56.702 56.702 57.822 -1.120 RESID 197 (K): H 8.262 8.262 8.604 -0.342 N HA C CA CB H RESID 173 (N): 7.710 ----- 0.053 -3.338 ----- 0.205 RESID 174 (L): 1.149 ----- 0.349 -0.354 ----- 0.227 RESID 175 (G): 2.628 ----- 0.063 10.399 ----- -0.083 RESID 176 (W): 0.130 ----- -0.169 5.134 ----- 0.290 RESID 177 (L): 1.182 ----- 0.588 2.124 ----- 0.375 RESID 178 (S): -2.360 ----- -1.187 -13.218 ----- 0.375 RESID 179 (L): -1.367 ----- -1.244 2.218 ----- 0.084 RESID 180 (L): -3.877 ----- -1.664 -0.362 ----- 0.053 RESID 181 (L): -4.182 ----- -0.343 -4.095 ----- -0.032 RESID 182 (L): -1.428 ----- ----- 4.738 ----- -0.378 RESID 183 (P): ----- ----- -0.797 -8.598 ----- ----- RESID 184 (I): -4.202 ----- ----- -3.286 ----- 0.443 RESID 185 (P): ----- ----- -0.966 -9.437 ----- ----- RESID 186 (L): -3.540 ----- -0.427 3.828 ----- -0.331 RESID 187 (I): -0.332 ----- 0.308 -10.496 ----- 0.702 RESID 188 (V): -0.333 ----- -0.611 -7.910 ----- 0.363 RESID 189 (W): -1.175 ----- 0.314 -16.705 ----- 0.590 RESID 190 (V): -1.526 ----- 0.550 -10.189 ----- 0.643 RESID 191 (K): -0.506 ----- 0.131 -0.456 ----- 0.520 RESID 192 (R): 0.261 ----- -0.428 1.463 ----- 0.141 RESID 193 (K): 3.666 ----- 1.593 -0.082 ----- 0.549 RESID 194 (E): 2.552 ----- 2.171 0.906 ----- 0.269 RESID 195 (V): 0.990 ----- 1.084 -13.963 ----- -0.045 RESID 196 (Q): -1.241 ----- -0.106 0.045 ----- -0.021 RESID 197 (K): 4.536 ----- -0.773 -1.120 ----- -0.342 DATA CS_STAT_INFO N RMS: 2.863 ppm Count: 23 Average Difference: 0.055 +/- 2.927 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.888 ppm Count: 24 Average Difference: 0.028 +/- 0.906 ppm DATA CS_STAT_INFO CA RMS: 7.137 ppm Count: 26 Average Difference: 2.668 +/- 6.750 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.367 ppm Count: 23 Average Difference: -0.200 +/- 0.314 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 172 (S): C 174.614 174.614 174.808 -0.194 RESID 172 (S): CA 61.835 61.835 58.170 3.665 RESID 173 (N): N 122.177 122.177 119.001 3.176 RESID 173 (N): C 176.283 176.283 176.662 -0.379 RESID 173 (N): CA 51.013 51.013 55.525 -4.512 RESID 173 (N): H 8.868 8.868 8.120 0.748 RESID 174 (L): N 120.879 120.879 122.728 -1.849 RESID 174 (L): C 179.003 179.003 178.041 0.962 RESID 174 (L): CA 57.674 57.674 57.567 0.107 RESID 174 (L): H 8.448 8.448 8.333 0.115 RESID 175 (G): N 108.644 108.644 106.682 1.962 RESID 175 (G): C 176.118 176.118 175.782 0.336 RESID 175 (G): CA 57.381 57.381 46.917 10.463 RESID 175 (G): H 8.559 8.559 7.777 0.782 RESID 176 (W): N 121.514 121.514 122.790 -1.276 RESID 176 (W): C 178.235 178.235 177.425 0.810 RESID 176 (W): CA 66.078 66.078 60.221 5.857 RESID 176 (W): H 7.964 7.964 7.810 0.154 RESID 177 (L): N 118.696 118.696 117.235 1.461 RESID 177 (L): C 178.916 178.916 178.346 0.570 RESID 177 (L): CA 60.241 60.241 57.973 2.268 RESID 177 (L): H 7.913 7.913 7.472 0.441 RESID 178 (S): N 113.664 113.664 115.665 -2.001 RESID 178 (S): C 175.624 175.624 176.799 -1.175 RESID 178 (S): CA 47.787 47.787 61.249 -13.462 RESID 178 (S): H 7.891 7.891 7.529 0.362 RESID 179 (L): N 120.431 120.431 122.243 -1.812 RESID 179 (L): C 177.671 177.671 178.383 -0.712 RESID 179 (L): CA 59.749 59.749 57.319 2.430 RESID 179 (L): H 7.527 7.527 7.211 0.316 RESID 180 (L): N 114.720 114.720 118.665 -3.945 RESID 180 (L): C 176.429 176.429 178.150 -1.721 RESID 180 (L): CA 57.306 57.306 57.742 -0.436 RESID 180 (L): H 7.550 7.550 7.262 0.288 RESID 181 (L): N 111.951 111.951 116.143 -4.192 RESID 181 (L): C 178.981 178.981 179.270 -0.289 RESID 181 (L): CA 53.752 53.752 57.441 -3.689 RESID 181 (L): H 7.409 7.409 7.403 0.006 RESID 182 (L): N 118.970 118.970 120.616 -1.646 RESID 182 (L): CA 63.278 63.278 58.453 4.825 RESID 182 (L): H 7.558 7.558 7.844 -0.286 RESID 183 (P): C 177.629 177.629 179.106 -1.477 RESID 183 (P): CA 55.764 55.764 64.925 -9.161 RESID 184 (I): N 114.009 114.009 120.663 -6.654 RESID 184 (I): CA 59.958 59.958 65.253 -5.295 RESID 184 (I): H 7.915 7.915 7.452 0.463 RESID 185 (P): C 177.548 177.548 178.194 -0.646 RESID 185 (P): CA 55.801 55.801 65.575 -9.774 RESID 186 (L): N 115.064 115.064 118.569 -3.505 RESID 186 (L): C 177.926 177.926 178.193 -0.267 RESID 186 (L): CA 61.418 61.418 57.695 3.723 RESID 186 (L): H 6.885 6.885 7.416 -0.531 RESID 187 (I): N 119.018 119.018 116.204 2.814 RESID 187 (I): C 177.772 177.772 177.479 0.293 RESID 187 (I): CA 54.264 54.264 64.620 -10.356 RESID 187 (I): H 8.102 8.102 7.539 0.563 RESID 188 (V): N 118.238 118.238 117.903 0.335 RESID 188 (V): C 177.673 177.673 177.594 0.079 RESID 188 (V): CA 58.453 58.453 65.527 -7.074 RESID 188 (V): H 7.897 7.897 7.385 0.512 RESID 189 (W): N 119.811 119.811 121.377 -1.566 RESID 189 (W): C 178.658 178.658 177.359 1.299 RESID 189 (W): CA 43.503 43.503 60.805 -17.302 RESID 189 (W): H 8.101 8.101 7.762 0.339 RESID 190 (V): N 117.110 117.110 116.393 0.717 RESID 190 (V): C 178.409 178.409 177.851 0.558 RESID 190 (V): CA 56.336 56.336 65.564 -9.228 RESID 190 (V): H 8.218 8.218 7.403 0.815 RESID 191 (K): N 119.145 119.145 118.267 0.878 RESID 191 (K): C 178.540 178.540 177.307 1.233 RESID 191 (K): CA 58.848 58.848 59.022 -0.174 RESID 191 (K): H 7.991 7.991 7.714 0.277 RESID 192 (R): N 119.899 119.899 116.542 3.357 RESID 192 (R): C 177.491 177.491 178.253 -0.762 RESID 192 (R): CA 59.682 59.682 58.130 1.552 RESID 192 (R): H 7.847 7.847 7.541 0.306 RESID 193 (K): N 120.616 120.616 117.994 2.622 RESID 193 (K): C 177.501 177.501 177.237 0.264 RESID 193 (K): CA 57.572 57.572 58.235 -0.663 RESID 193 (K): H 7.778 7.778 7.332 0.446 RESID 194 (E): N 121.156 121.156 117.421 3.735 RESID 194 (E): C 177.192 177.192 177.204 -0.012 RESID 194 (E): CA 57.924 57.924 58.613 -0.689 RESID 194 (E): H 7.948 7.948 7.464 0.484 RESID 195 (V): N 120.390 120.390 122.126 -1.736 RESID 195 (V): C 176.513 176.513 175.574 0.939 RESID 195 (V): CA 46.871 46.871 64.119 -17.248 RESID 195 (V): H 7.880 7.880 8.103 -0.223 RESID 196 (Q): N 124.132 124.132 126.079 -1.947 RESID 196 (Q): C 176.006 176.006 174.577 1.429 RESID 196 (Q): CA 54.827 54.827 54.813 0.014 RESID 196 (Q): H 8.207 8.207 8.659 -0.452 RESID 197 (K): N 124.255 124.255 120.550 3.705 RESID 197 (K): C 176.286 176.286 176.611 -0.325 RESID 197 (K): CA 56.702 56.702 56.110 0.592 RESID 197 (K): H 8.262 8.262 8.629 -0.367 N HA C CA CB H RESID 173 (N): 3.176 ----- -0.379 -4.512 ----- 0.748 RESID 174 (L): -1.849 ----- 0.962 0.107 ----- 0.115 RESID 175 (G): 1.962 ----- 0.336 10.463 ----- 0.782 RESID 176 (W): -1.276 ----- 0.810 5.857 ----- 0.154 RESID 177 (L): 1.461 ----- 0.570 2.268 ----- 0.441 RESID 178 (S): -2.001 ----- -1.175 -13.462 ----- 0.362 RESID 179 (L): -1.812 ----- -0.712 2.430 ----- 0.316 RESID 180 (L): -3.945 ----- -1.721 -0.436 ----- 0.288 RESID 181 (L): -4.192 ----- -0.289 -3.689 ----- 0.006 RESID 182 (L): -1.646 ----- ----- 4.825 ----- -0.286 RESID 183 (P): ----- ----- -1.477 -9.161 ----- ----- RESID 184 (I): -6.654 ----- ----- -5.295 ----- 0.463 RESID 185 (P): ----- ----- -0.646 -9.774 ----- ----- RESID 186 (L): -3.505 ----- -0.267 3.723 ----- -0.531 RESID 187 (I): 2.814 ----- 0.293 -10.356 ----- 0.563 RESID 188 (V): 0.335 ----- 0.079 -7.074 ----- 0.512 RESID 189 (W): -1.566 ----- 1.299 -17.302 ----- 0.339 RESID 190 (V): 0.717 ----- 0.558 -9.228 ----- 0.815 RESID 191 (K): 0.878 ----- 1.233 -0.174 ----- 0.277 RESID 192 (R): 3.357 ----- -0.762 1.552 ----- 0.306 RESID 193 (K): 2.622 ----- 0.264 -0.663 ----- 0.446 RESID 194 (E): 3.735 ----- -0.012 -0.689 ----- 0.484 RESID 195 (V): -1.736 ----- 0.939 -17.248 ----- -0.223 RESID 196 (Q): -1.947 ----- 1.429 0.014 ----- -0.452 RESID 197 (K): 3.705 ----- -0.325 0.592 ----- -0.367 DATA CS_STAT_INFO N RMS: 2.838 ppm Count: 23 Average Difference: 0.320 +/- 2.883 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.844 ppm Count: 24 Average Difference: -0.034 +/- 0.861 ppm DATA CS_STAT_INFO CA RMS: 7.523 ppm Count: 26 Average Difference: 2.830 +/- 7.108 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.449 ppm Count: 23 Average Difference: -0.242 +/- 0.387 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 172 (S): C 174.614 174.614 175.628 -1.014 RESID 172 (S): CA 61.835 61.835 59.350 2.485 RESID 173 (N): N 122.177 122.177 120.601 1.576 RESID 173 (N): C 176.283 176.283 177.461 -1.178 RESID 173 (N): CA 51.013 51.013 56.550 -5.537 RESID 173 (N): H 8.868 8.868 8.370 0.498 RESID 174 (L): N 120.879 120.879 119.239 1.640 RESID 174 (L): C 179.003 179.003 178.778 0.225 RESID 174 (L): CA 57.674 57.674 57.917 -0.243 RESID 174 (L): H 8.448 8.448 7.647 0.801 RESID 175 (G): N 108.644 108.644 106.718 1.926 RESID 175 (G): C 176.118 176.118 176.239 -0.121 RESID 175 (G): CA 57.381 57.381 46.648 10.733 RESID 175 (G): H 8.559 8.559 7.933 0.626 RESID 176 (W): N 121.514 121.514 123.326 -1.812 RESID 176 (W): C 178.235 178.235 178.424 -0.189 RESID 176 (W): CA 66.078 66.078 60.288 5.790 RESID 176 (W): H 7.964 7.964 8.201 -0.237 RESID 177 (L): N 118.696 118.696 117.963 0.733 RESID 177 (L): C 178.916 178.916 178.368 0.548 RESID 177 (L): CA 60.241 60.241 58.413 1.828 RESID 177 (L): H 7.913 7.913 7.462 0.451 RESID 178 (S): N 113.664 113.664 115.866 -2.202 RESID 178 (S): C 175.624 175.624 176.848 -1.224 RESID 178 (S): CA 47.787 47.787 61.418 -13.631 RESID 178 (S): H 7.891 7.891 7.742 0.149 RESID 179 (L): N 120.431 120.431 122.210 -1.779 RESID 179 (L): C 177.671 177.671 179.180 -1.509 RESID 179 (L): CA 59.749 59.749 57.336 2.413 RESID 179 (L): H 7.527 7.527 7.373 0.154 RESID 180 (L): N 114.720 114.720 118.581 -3.861 RESID 180 (L): C 176.429 176.429 178.258 -1.829 RESID 180 (L): CA 57.306 57.306 57.945 -0.639 RESID 180 (L): H 7.550 7.550 7.544 0.006 RESID 181 (L): N 111.951 111.951 116.208 -4.257 RESID 181 (L): C 178.981 178.981 179.269 -0.288 RESID 181 (L): CA 53.752 53.752 57.855 -4.103 RESID 181 (L): H 7.409 7.409 7.456 -0.047 RESID 182 (L): N 118.970 118.970 120.202 -1.232 RESID 182 (L): CA 63.278 63.278 58.529 4.749 RESID 182 (L): H 7.558 7.558 8.023 -0.465 RESID 183 (P): C 177.629 177.629 178.890 -1.261 RESID 183 (P): CA 55.764 55.764 64.514 -8.750 RESID 184 (I): N 114.009 114.009 119.162 -5.153 RESID 184 (I): CA 59.958 59.958 63.198 -3.240 RESID 184 (I): H 7.915 7.915 7.500 0.415 RESID 185 (P): C 177.548 177.548 178.654 -1.106 RESID 185 (P): CA 55.801 55.801 66.063 -10.262 RESID 186 (L): N 115.064 115.064 117.760 -2.696 RESID 186 (L): C 177.926 177.926 178.876 -0.950 RESID 186 (L): CA 61.418 61.418 57.728 3.690 RESID 186 (L): H 6.885 6.885 7.382 -0.497 RESID 187 (I): N 119.018 119.018 117.965 1.053 RESID 187 (I): C 177.772 177.772 178.084 -0.312 RESID 187 (I): CA 54.264 54.264 65.064 -10.800 RESID 187 (I): H 8.102 8.102 8.395 -0.293 RESID 188 (V): N 118.238 118.238 118.249 -0.011 RESID 188 (V): C 177.673 177.673 177.308 0.365 RESID 188 (V): CA 58.453 58.453 65.939 -7.486 RESID 188 (V): H 7.897 7.897 7.467 0.430 RESID 189 (W): N 119.811 119.811 120.426 -0.615 RESID 189 (W): C 178.658 178.658 178.886 -0.228 RESID 189 (W): CA 43.503 43.503 60.968 -17.465 RESID 189 (W): H 8.101 8.101 7.372 0.729 RESID 190 (V): N 117.110 117.110 118.974 -1.864 RESID 190 (V): C 178.409 178.409 178.037 0.372 RESID 190 (V): CA 56.336 56.336 66.464 -10.128 RESID 190 (V): H 8.218 8.218 7.576 0.642 RESID 191 (K): N 119.145 119.145 119.928 -0.783 RESID 191 (K): C 178.540 178.540 178.575 -0.035 RESID 191 (K): CA 58.848 58.848 59.497 -0.649 RESID 191 (K): H 7.991 7.991 7.527 0.464 RESID 192 (R): N 119.899 119.899 116.634 3.265 RESID 192 (R): C 177.491 177.491 177.741 -0.250 RESID 192 (R): CA 59.682 59.682 58.506 1.176 RESID 192 (R): H 7.847 7.847 7.327 0.520 RESID 193 (K): N 120.616 120.616 116.308 4.308 RESID 193 (K): C 177.501 177.501 178.797 -1.296 RESID 193 (K): CA 57.572 57.572 58.087 -0.516 RESID 193 (K): H 7.778 7.778 7.477 0.301 RESID 194 (E): N 121.156 121.156 118.695 2.461 RESID 194 (E): C 177.192 177.192 178.225 -1.033 RESID 194 (E): CA 57.924 57.924 58.390 -0.466 RESID 194 (E): H 7.948 7.948 7.732 0.216 RESID 195 (V): N 120.390 120.390 120.891 -0.501 RESID 195 (V): C 176.513 176.513 174.621 1.892 RESID 195 (V): CA 46.871 46.871 62.121 -15.250 RESID 195 (V): H 7.880 7.880 8.255 -0.375 RESID 196 (Q): N 124.132 124.132 125.659 -1.527 RESID 196 (Q): C 176.006 176.006 174.344 1.662 RESID 196 (Q): CA 54.827 54.827 56.234 -1.407 RESID 196 (Q): H 8.207 8.207 8.328 -0.121 RESID 197 (K): N 124.255 124.255 124.205 0.050 RESID 197 (K): C 176.286 176.286 175.529 0.757 RESID 197 (K): CA 56.702 56.702 56.539 0.163 RESID 197 (K): H 8.262 8.262 8.245 0.017 N HA C CA CB H RESID 173 (N): 1.576 ----- -1.178 -5.537 ----- 0.498 RESID 174 (L): 1.640 ----- 0.225 -0.243 ----- 0.801 RESID 175 (G): 1.926 ----- -0.121 10.733 ----- 0.626 RESID 176 (W): -1.812 ----- -0.189 5.790 ----- -0.237 RESID 177 (L): 0.733 ----- 0.548 1.828 ----- 0.451 RESID 178 (S): -2.202 ----- -1.224 -13.631 ----- 0.149 RESID 179 (L): -1.779 ----- -1.509 2.413 ----- 0.154 RESID 180 (L): -3.861 ----- -1.829 -0.639 ----- 0.006 RESID 181 (L): -4.257 ----- -0.288 -4.103 ----- -0.047 RESID 182 (L): -1.232 ----- ----- 4.749 ----- -0.465 RESID 183 (P): ----- ----- -1.261 -8.750 ----- ----- RESID 184 (I): -5.153 ----- ----- -3.240 ----- 0.415 RESID 185 (P): ----- ----- -1.106 -10.262 ----- ----- RESID 186 (L): -2.696 ----- -0.950 3.690 ----- -0.497 RESID 187 (I): 1.053 ----- -0.312 -10.800 ----- -0.293 RESID 188 (V): -0.011 ----- 0.365 -7.486 ----- 0.430 RESID 189 (W): -0.615 ----- -0.228 -17.465 ----- 0.729 RESID 190 (V): -1.864 ----- 0.372 -10.128 ----- 0.642 RESID 191 (K): -0.783 ----- -0.035 -0.649 ----- 0.464 RESID 192 (R): 3.265 ----- -0.250 1.176 ----- 0.520 RESID 193 (K): 4.308 ----- -1.296 -0.516 ----- 0.301 RESID 194 (E): 2.461 ----- -1.033 -0.466 ----- 0.216 RESID 195 (V): -0.501 ----- 1.892 -15.250 ----- -0.375 RESID 196 (Q): -1.527 ----- 1.662 -1.407 ----- -0.121 RESID 197 (K): 0.050 ----- 0.757 0.163 ----- 0.017 DATA CS_STAT_INFO N RMS: 2.400 ppm Count: 23 Average Difference: 0.490 +/- 2.403 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.998 ppm Count: 24 Average Difference: 0.333 +/- 0.960 ppm DATA CS_STAT_INFO CA RMS: 7.451 ppm Count: 26 Average Difference: 2.982 +/- 6.963 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.428 ppm Count: 23 Average Difference: -0.191 +/- 0.392 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 172 (S): C 174.614 174.614 173.425 1.189 RESID 172 (S): CA 61.835 61.835 58.842 2.993 RESID 173 (N): N 122.177 122.177 118.561 3.616 RESID 173 (N): C 176.283 176.283 175.378 0.905 RESID 173 (N): CA 51.013 51.013 52.834 -1.821 RESID 173 (N): H 8.868 8.868 8.043 0.825 RESID 174 (L): N 120.879 120.879 124.859 -3.980 RESID 174 (L): C 179.003 179.003 178.541 0.462 RESID 174 (L): CA 57.674 57.674 57.328 0.346 RESID 174 (L): H 8.448 8.448 8.517 -0.069 RESID 175 (G): N 108.644 108.644 106.642 2.002 RESID 175 (G): C 176.118 176.118 176.060 0.058 RESID 175 (G): CA 57.381 57.381 46.669 10.712 RESID 175 (G): H 8.559 8.559 8.460 0.099 RESID 176 (W): N 121.514 121.514 123.060 -1.546 RESID 176 (W): C 178.235 178.235 177.512 0.723 RESID 176 (W): CA 66.078 66.078 60.123 5.955 RESID 176 (W): H 7.964 7.964 7.654 0.310 RESID 177 (L): N 118.696 118.696 116.918 1.778 RESID 177 (L): C 178.916 178.916 178.345 0.571 RESID 177 (L): CA 60.241 60.241 58.074 2.167 RESID 177 (L): H 7.913 7.913 7.540 0.373 RESID 178 (S): N 113.664 113.664 115.664 -2.000 RESID 178 (S): C 175.624 175.624 176.634 -1.010 RESID 178 (S): CA 47.787 47.787 61.016 -13.229 RESID 178 (S): H 7.891 7.891 7.565 0.326 RESID 179 (L): N 120.431 120.431 121.884 -1.453 RESID 179 (L): C 177.671 177.671 178.400 -0.729 RESID 179 (L): CA 59.749 59.749 57.373 2.376 RESID 179 (L): H 7.527 7.527 7.157 0.370 RESID 180 (L): N 114.720 114.720 118.442 -3.722 RESID 180 (L): C 176.429 176.429 178.101 -1.672 RESID 180 (L): CA 57.306 57.306 57.852 -0.546 RESID 180 (L): H 7.550 7.550 7.189 0.361 RESID 181 (L): N 111.951 111.951 116.031 -4.080 RESID 181 (L): C 178.981 178.981 178.796 0.185 RESID 181 (L): CA 53.752 53.752 57.754 -4.002 RESID 181 (L): H 7.409 7.409 7.366 0.043 RESID 182 (L): N 118.970 118.970 119.952 -0.982 RESID 182 (L): CA 63.278 63.278 58.317 4.961 RESID 182 (L): H 7.558 7.558 7.806 -0.248 RESID 183 (P): C 177.629 177.629 179.305 -1.676 RESID 183 (P): CA 55.764 55.764 65.281 -9.517 RESID 184 (I): N 114.009 114.009 119.659 -5.650 RESID 184 (I): CA 59.958 59.958 65.106 -5.148 RESID 184 (I): H 7.915 7.915 7.602 0.313 RESID 185 (P): C 177.548 177.548 178.221 -0.673 RESID 185 (P): CA 55.801 55.801 65.677 -9.876 RESID 186 (L): N 115.064 115.064 117.880 -2.816 RESID 186 (L): C 177.926 177.926 178.888 -0.962 RESID 186 (L): CA 61.418 61.418 57.798 3.620 RESID 186 (L): H 6.885 6.885 7.402 -0.517 RESID 187 (I): N 119.018 119.018 116.575 2.443 RESID 187 (I): C 177.772 177.772 177.452 0.320 RESID 187 (I): CA 54.264 54.264 64.964 -10.700 RESID 187 (I): H 8.102 8.102 7.768 0.334 RESID 188 (V): N 118.238 118.238 118.832 -0.594 RESID 188 (V): C 177.673 177.673 177.278 0.395 RESID 188 (V): CA 58.453 58.453 65.272 -6.819 RESID 188 (V): H 7.897 7.897 7.439 0.458 RESID 189 (W): N 119.811 119.811 121.560 -1.749 RESID 189 (W): C 178.658 178.658 178.161 0.497 RESID 189 (W): CA 43.503 43.503 61.493 -17.990 RESID 189 (W): H 8.101 8.101 7.475 0.626 RESID 190 (V): N 117.110 117.110 119.097 -1.987 RESID 190 (V): C 178.409 178.409 177.952 0.457 RESID 190 (V): CA 56.336 56.336 66.652 -10.316 RESID 190 (V): H 8.218 8.218 7.639 0.579 RESID 191 (K): N 119.145 119.145 119.634 -0.489 RESID 191 (K): C 178.540 178.540 178.630 -0.090 RESID 191 (K): CA 58.848 58.848 59.794 -0.946 RESID 191 (K): H 7.991 7.991 7.496 0.495 RESID 192 (R): N 119.899 119.899 118.190 1.709 RESID 192 (R): C 177.491 177.491 179.094 -1.603 RESID 192 (R): CA 59.682 59.682 58.434 1.248 RESID 192 (R): H 7.847 7.847 7.655 0.192 RESID 193 (K): N 120.616 120.616 119.650 0.966 RESID 193 (K): C 177.501 177.501 177.752 -0.251 RESID 193 (K): CA 57.572 57.572 58.984 -1.412 RESID 193 (K): H 7.778 7.778 7.192 0.586 RESID 194 (E): N 121.156 121.156 116.525 4.631 RESID 194 (E): C 177.192 177.192 177.063 0.129 RESID 194 (E): CA 57.924 57.924 56.988 0.936 RESID 194 (E): H 7.948 7.948 7.526 0.422 RESID 195 (V): N 120.390 120.390 119.614 0.776 RESID 195 (V): C 176.513 176.513 176.616 -0.103 RESID 195 (V): CA 46.871 46.871 63.952 -17.081 RESID 195 (V): H 7.880 7.880 7.373 0.507 RESID 196 (Q): N 124.132 124.132 120.535 3.597 RESID 196 (Q): C 176.006 176.006 175.430 0.576 RESID 196 (Q): CA 54.827 54.827 57.499 -2.672 RESID 196 (Q): H 8.207 8.207 8.404 -0.197 RESID 197 (K): N 124.255 124.255 119.652 4.603 RESID 197 (K): C 176.286 176.286 175.693 0.593 RESID 197 (K): CA 56.702 56.702 56.630 0.072 RESID 197 (K): H 8.262 8.262 8.386 -0.124 N HA C CA CB H RESID 173 (N): 3.616 ----- 0.905 -1.821 ----- 0.825 RESID 174 (L): -3.980 ----- 0.462 0.346 ----- -0.069 RESID 175 (G): 2.002 ----- 0.058 10.712 ----- 0.099 RESID 176 (W): -1.546 ----- 0.723 5.955 ----- 0.310 RESID 177 (L): 1.778 ----- 0.571 2.167 ----- 0.373 RESID 178 (S): -2.000 ----- -1.010 -13.229 ----- 0.326 RESID 179 (L): -1.453 ----- -0.729 2.376 ----- 0.370 RESID 180 (L): -3.722 ----- -1.672 -0.546 ----- 0.361 RESID 181 (L): -4.080 ----- 0.185 -4.002 ----- 0.043 RESID 182 (L): -0.982 ----- ----- 4.961 ----- -0.248 RESID 183 (P): ----- ----- -1.676 -9.517 ----- ----- RESID 184 (I): -5.650 ----- ----- -5.148 ----- 0.313 RESID 185 (P): ----- ----- -0.673 -9.876 ----- ----- RESID 186 (L): -2.816 ----- -0.962 3.620 ----- -0.517 RESID 187 (I): 2.443 ----- 0.320 -10.700 ----- 0.334 RESID 188 (V): -0.594 ----- 0.395 -6.819 ----- 0.458 RESID 189 (W): -1.749 ----- 0.497 -17.990 ----- 0.626 RESID 190 (V): -1.987 ----- 0.457 -10.316 ----- 0.579 RESID 191 (K): -0.489 ----- -0.090 -0.946 ----- 0.495 RESID 192 (R): 1.709 ----- -1.603 1.248 ----- 0.192 RESID 193 (K): 0.966 ----- -0.251 -1.412 ----- 0.586 RESID 194 (E): 4.631 ----- 0.129 0.936 ----- 0.422 RESID 195 (V): 0.776 ----- -0.103 -17.081 ----- 0.507 RESID 196 (Q): 3.597 ----- 0.576 -2.672 ----- -0.197 RESID 197 (K): 4.603 ----- 0.593 0.072 ----- -0.124 DATA CS_STAT_INFO N RMS: 2.870 ppm Count: 23 Average Difference: 0.214 +/- 2.927 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.815 ppm Count: 24 Average Difference: 0.071 +/- 0.829 ppm DATA CS_STAT_INFO CA RMS: 7.626 ppm Count: 26 Average Difference: 2.950 +/- 7.171 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.412 ppm Count: 23 Average Difference: -0.264 +/- 0.323 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 172 (S): C 174.614 174.614 174.168 0.446 RESID 172 (S): CA 61.835 61.835 57.815 4.020 RESID 173 (N): N 122.177 122.177 117.475 4.702 RESID 173 (N): C 176.283 176.283 177.015 -0.732 RESID 173 (N): CA 51.013 51.013 55.379 -4.366 RESID 173 (N): H 8.868 8.868 8.580 0.288 RESID 174 (L): N 120.879 120.879 121.408 -0.529 RESID 174 (L): C 179.003 179.003 178.767 0.236 RESID 174 (L): CA 57.674 57.674 57.301 0.373 RESID 174 (L): H 8.448 8.448 8.331 0.117 RESID 175 (G): N 108.644 108.644 106.630 2.014 RESID 175 (G): C 176.118 176.118 175.831 0.287 RESID 175 (G): CA 57.381 57.381 46.809 10.572 RESID 175 (G): H 8.559 8.559 7.903 0.656 RESID 176 (W): N 121.514 121.514 124.203 -2.689 RESID 176 (W): C 178.235 178.235 177.270 0.965 RESID 176 (W): CA 66.078 66.078 60.001 6.077 RESID 176 (W): H 7.964 7.964 7.444 0.520 RESID 177 (L): N 118.696 118.696 117.760 0.936 RESID 177 (L): C 178.916 178.916 178.471 0.445 RESID 177 (L): CA 60.241 60.241 58.187 2.054 RESID 177 (L): H 7.913 7.913 7.485 0.428 RESID 178 (S): N 113.664 113.664 115.804 -2.140 RESID 178 (S): C 175.624 175.624 176.687 -1.063 RESID 178 (S): CA 47.787 47.787 60.948 -13.161 RESID 178 (S): H 7.891 7.891 7.549 0.342 RESID 179 (L): N 120.431 120.431 121.058 -0.627 RESID 179 (L): C 177.671 177.671 178.795 -1.124 RESID 179 (L): CA 59.749 59.749 57.425 2.324 RESID 179 (L): H 7.527 7.527 7.294 0.233 RESID 180 (L): N 114.720 114.720 118.564 -3.844 RESID 180 (L): C 176.429 176.429 177.983 -1.554 RESID 180 (L): CA 57.306 57.306 57.545 -0.239 RESID 180 (L): H 7.550 7.550 7.306 0.244 RESID 181 (L): N 111.951 111.951 115.875 -3.924 RESID 181 (L): C 178.981 178.981 179.331 -0.350 RESID 181 (L): CA 53.752 53.752 57.377 -3.625 RESID 181 (L): H 7.409 7.409 7.391 0.018 RESID 182 (L): N 118.970 118.970 120.962 -1.992 RESID 182 (L): CA 63.278 63.278 58.416 4.862 RESID 182 (L): H 7.558 7.558 7.903 -0.345 RESID 183 (P): C 177.629 177.629 178.672 -1.043 RESID 183 (P): CA 55.764 55.764 64.136 -8.372 RESID 184 (I): N 114.009 114.009 119.885 -5.876 RESID 184 (I): CA 59.958 59.958 63.092 -3.134 RESID 184 (I): H 7.915 7.915 7.535 0.380 RESID 185 (P): C 177.548 177.548 178.331 -0.783 RESID 185 (P): CA 55.801 55.801 65.309 -9.508 RESID 186 (L): N 115.064 115.064 118.107 -3.043 RESID 186 (L): C 177.926 177.926 178.776 -0.850 RESID 186 (L): CA 61.418 61.418 57.722 3.696 RESID 186 (L): H 6.885 6.885 7.394 -0.509 RESID 187 (I): N 119.018 119.018 119.557 -0.539 RESID 187 (I): C 177.772 177.772 177.563 0.209 RESID 187 (I): CA 54.264 54.264 64.547 -10.283 RESID 187 (I): H 8.102 8.102 7.396 0.706 RESID 188 (V): N 118.238 118.238 118.787 -0.549 RESID 188 (V): C 177.673 177.673 177.999 -0.326 RESID 188 (V): CA 58.453 58.453 65.560 -7.107 RESID 188 (V): H 7.897 7.897 7.324 0.573 RESID 189 (W): N 119.811 119.811 121.150 -1.339 RESID 189 (W): C 178.658 178.658 178.303 0.355 RESID 189 (W): CA 43.503 43.503 60.986 -17.483 RESID 189 (W): H 8.101 8.101 7.482 0.619 RESID 190 (V): N 117.110 117.110 119.169 -2.059 RESID 190 (V): C 178.409 178.409 177.441 0.968 RESID 190 (V): CA 56.336 56.336 66.698 -10.362 RESID 190 (V): H 8.218 8.218 7.677 0.541 RESID 191 (K): N 119.145 119.145 119.061 0.084 RESID 191 (K): C 178.540 178.540 178.142 0.398 RESID 191 (K): CA 58.848 58.848 59.126 -0.278 RESID 191 (K): H 7.991 7.991 7.773 0.218 RESID 192 (R): N 119.899 119.899 117.508 2.391 RESID 192 (R): C 177.491 177.491 177.606 -0.115 RESID 192 (R): CA 59.682 59.682 58.099 1.583 RESID 192 (R): H 7.847 7.847 7.722 0.125 RESID 193 (K): N 120.616 120.616 117.348 3.268 RESID 193 (K): C 177.501 177.501 177.488 0.013 RESID 193 (K): CA 57.572 57.572 57.626 -0.054 RESID 193 (K): H 7.778 7.778 7.369 0.409 RESID 194 (E): N 121.156 121.156 120.889 0.267 RESID 194 (E): C 177.192 177.192 176.452 0.740 RESID 194 (E): CA 57.924 57.924 57.251 0.673 RESID 194 (E): H 7.948 7.948 7.676 0.272 RESID 195 (V): N 120.390 120.390 123.853 -3.463 RESID 195 (V): C 176.513 176.513 175.637 0.876 RESID 195 (V): CA 46.871 46.871 63.483 -16.612 RESID 195 (V): H 7.880 7.880 8.201 -0.321 RESID 196 (Q): N 124.132 124.132 116.210 7.922 RESID 196 (Q): C 176.006 176.006 175.253 0.753 RESID 196 (Q): CA 54.827 54.827 55.413 -0.586 RESID 196 (Q): H 8.207 8.207 7.928 0.279 RESID 197 (K): N 124.255 124.255 122.004 2.251 RESID 197 (K): C 176.286 176.286 176.958 -0.672 RESID 197 (K): CA 56.702 56.702 58.268 -1.566 RESID 197 (K): H 8.262 8.262 8.378 -0.116 N HA C CA CB H RESID 173 (N): 4.702 ----- -0.732 -4.366 ----- 0.288 RESID 174 (L): -0.529 ----- 0.236 0.373 ----- 0.117 RESID 175 (G): 2.014 ----- 0.287 10.572 ----- 0.656 RESID 176 (W): -2.689 ----- 0.965 6.077 ----- 0.520 RESID 177 (L): 0.936 ----- 0.445 2.054 ----- 0.428 RESID 178 (S): -2.140 ----- -1.063 -13.161 ----- 0.342 RESID 179 (L): -0.627 ----- -1.124 2.324 ----- 0.233 RESID 180 (L): -3.844 ----- -1.554 -0.239 ----- 0.244 RESID 181 (L): -3.924 ----- -0.350 -3.625 ----- 0.018 RESID 182 (L): -1.992 ----- ----- 4.862 ----- -0.345 RESID 183 (P): ----- ----- -1.043 -8.372 ----- ----- RESID 184 (I): -5.876 ----- ----- -3.134 ----- 0.380 RESID 185 (P): ----- ----- -0.783 -9.508 ----- ----- RESID 186 (L): -3.043 ----- -0.850 3.696 ----- -0.509 RESID 187 (I): -0.539 ----- 0.209 -10.283 ----- 0.706 RESID 188 (V): -0.549 ----- -0.326 -7.107 ----- 0.573 RESID 189 (W): -1.339 ----- 0.355 -17.483 ----- 0.619 RESID 190 (V): -2.059 ----- 0.968 -10.362 ----- 0.541 RESID 191 (K): 0.084 ----- 0.398 -0.278 ----- 0.218 RESID 192 (R): 2.391 ----- -0.115 1.583 ----- 0.125 RESID 193 (K): 3.268 ----- 0.013 -0.054 ----- 0.409 RESID 194 (E): 0.267 ----- 0.740 0.673 ----- 0.272 RESID 195 (V): -3.463 ----- 0.876 -16.612 ----- -0.321 RESID 196 (Q): 7.922 ----- 0.753 -0.586 ----- 0.279 RESID 197 (K): 2.251 ----- -0.672 -1.566 ----- -0.116 DATA CS_STAT_INFO N RMS: 3.095 ppm Count: 23 Average Difference: 0.382 +/- 3.141 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.738 ppm Count: 24 Average Difference: 0.080 +/- 0.750 ppm DATA CS_STAT_INFO CA RMS: 7.439 ppm Count: 26 Average Difference: 2.712 +/- 7.064 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.403 ppm Count: 23 Average Difference: -0.247 +/- 0.326 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 172 (S): C 174.614 174.614 174.450 0.164 RESID 172 (S): CA 61.835 61.835 58.751 3.084 RESID 173 (N): N 122.177 122.177 117.921 4.256 RESID 173 (N): C 176.283 176.283 175.447 0.836 RESID 173 (N): CA 51.013 51.013 53.003 -1.990 RESID 173 (N): H 8.868 8.868 8.324 0.544 RESID 174 (L): N 120.879 120.879 120.086 0.793 RESID 174 (L): C 179.003 179.003 178.720 0.283 RESID 174 (L): CA 57.674 57.674 57.381 0.293 RESID 174 (L): H 8.448 8.448 8.173 0.275 RESID 175 (G): N 108.644 108.644 106.511 2.133 RESID 175 (G): C 176.118 176.118 176.184 -0.066 RESID 175 (G): CA 57.381 57.381 46.763 10.618 RESID 175 (G): H 8.559 8.559 8.519 0.040 RESID 176 (W): N 121.514 121.514 123.079 -1.565 RESID 176 (W): C 178.235 178.235 177.595 0.640 RESID 176 (W): CA 66.078 66.078 60.478 5.600 RESID 176 (W): H 7.964 7.964 7.669 0.295 RESID 177 (L): N 118.696 118.696 116.721 1.975 RESID 177 (L): C 178.916 178.916 178.456 0.460 RESID 177 (L): CA 60.241 60.241 57.990 2.251 RESID 177 (L): H 7.913 7.913 7.516 0.397 RESID 178 (S): N 113.664 113.664 115.658 -1.994 RESID 178 (S): C 175.624 175.624 176.733 -1.109 RESID 178 (S): CA 47.787 47.787 61.283 -13.496 RESID 178 (S): H 7.891 7.891 7.530 0.361 RESID 179 (L): N 120.431 120.431 121.781 -1.350 RESID 179 (L): C 177.671 177.671 178.328 -0.657 RESID 179 (L): CA 59.749 59.749 57.311 2.438 RESID 179 (L): H 7.527 7.527 7.291 0.236 RESID 180 (L): N 114.720 114.720 118.148 -3.428 RESID 180 (L): C 176.429 176.429 177.978 -1.549 RESID 180 (L): CA 57.306 57.306 57.575 -0.269 RESID 180 (L): H 7.550 7.550 7.262 0.288 RESID 181 (L): N 111.951 111.951 116.310 -4.359 RESID 181 (L): C 178.981 178.981 179.129 -0.148 RESID 181 (L): CA 53.752 53.752 57.730 -3.978 RESID 181 (L): H 7.409 7.409 7.359 0.050 RESID 182 (L): N 118.970 118.970 120.006 -1.036 RESID 182 (L): CA 63.278 63.278 58.304 4.974 RESID 182 (L): H 7.558 7.558 7.655 -0.097 RESID 183 (P): C 177.629 177.629 178.629 -1.000 RESID 183 (P): CA 55.764 55.764 65.189 -9.425 RESID 184 (I): N 114.009 114.009 119.473 -5.464 RESID 184 (I): CA 59.958 59.958 65.582 -5.624 RESID 184 (I): H 7.915 7.915 7.322 0.593 RESID 185 (P): C 177.548 177.548 178.404 -0.856 RESID 185 (P): CA 55.801 55.801 66.095 -10.294 RESID 186 (L): N 115.064 115.064 116.888 -1.824 RESID 186 (L): C 177.926 177.926 178.915 -0.989 RESID 186 (L): CA 61.418 61.418 57.480 3.938 RESID 186 (L): H 6.885 6.885 7.263 -0.378 RESID 187 (I): N 119.018 119.018 119.683 -0.665 RESID 187 (I): C 177.772 177.772 177.756 0.016 RESID 187 (I): CA 54.264 54.264 64.764 -10.500 RESID 187 (I): H 8.102 8.102 7.803 0.299 RESID 188 (V): N 118.238 118.238 117.721 0.517 RESID 188 (V): C 177.673 177.673 177.813 -0.140 RESID 188 (V): CA 58.453 58.453 66.175 -7.722 RESID 188 (V): H 7.897 7.897 7.596 0.301 RESID 189 (W): N 119.811 119.811 121.264 -1.453 RESID 189 (W): C 178.658 178.658 178.704 -0.046 RESID 189 (W): CA 43.503 43.503 61.744 -18.241 RESID 189 (W): H 8.101 8.101 7.560 0.541 RESID 190 (V): N 117.110 117.110 119.042 -1.932 RESID 190 (V): C 178.409 178.409 178.230 0.179 RESID 190 (V): CA 56.336 56.336 66.617 -10.280 RESID 190 (V): H 8.218 8.218 7.538 0.680 RESID 191 (K): N 119.145 119.145 119.637 -0.492 RESID 191 (K): C 178.540 178.540 178.096 0.444 RESID 191 (K): CA 58.848 58.848 59.020 -0.172 RESID 191 (K): H 7.991 7.991 7.465 0.526 RESID 192 (R): N 119.899 119.899 118.188 1.711 RESID 192 (R): C 177.491 177.491 178.331 -0.840 RESID 192 (R): CA 59.682 59.682 58.481 1.201 RESID 192 (R): H 7.847 7.847 7.387 0.460 RESID 193 (K): N 120.616 120.616 116.794 3.822 RESID 193 (K): C 177.501 177.501 176.528 0.973 RESID 193 (K): CA 57.572 57.572 56.949 0.623 RESID 193 (K): H 7.778 7.778 7.396 0.382 RESID 194 (E): N 121.156 121.156 118.140 3.016 RESID 194 (E): C 177.192 177.192 175.743 1.449 RESID 194 (E): CA 57.924 57.924 56.691 1.234 RESID 194 (E): H 7.948 7.948 7.732 0.216 RESID 195 (V): N 120.390 120.390 118.821 1.569 RESID 195 (V): C 176.513 176.513 176.175 0.338 RESID 195 (V): CA 46.871 46.871 63.791 -16.920 RESID 195 (V): H 7.880 7.880 8.596 -0.716 RESID 196 (Q): N 124.132 124.132 125.643 -1.511 RESID 196 (Q): C 176.006 176.006 176.270 -0.264 RESID 196 (Q): CA 54.827 54.827 56.523 -1.696 RESID 196 (Q): H 8.207 8.207 8.357 -0.150 RESID 197 (K): N 124.255 124.255 121.450 2.805 RESID 197 (K): C 176.286 176.286 176.696 -0.410 RESID 197 (K): CA 56.702 56.702 55.958 0.744 RESID 197 (K): H 8.262 8.262 8.144 0.118 N HA C CA CB H RESID 173 (N): 4.256 ----- 0.836 -1.990 ----- 0.544 RESID 174 (L): 0.793 ----- 0.283 0.293 ----- 0.275 RESID 175 (G): 2.133 ----- -0.066 10.618 ----- 0.040 RESID 176 (W): -1.565 ----- 0.640 5.600 ----- 0.295 RESID 177 (L): 1.975 ----- 0.460 2.251 ----- 0.397 RESID 178 (S): -1.994 ----- -1.109 -13.496 ----- 0.361 RESID 179 (L): -1.350 ----- -0.657 2.438 ----- 0.236 RESID 180 (L): -3.428 ----- -1.549 -0.269 ----- 0.288 RESID 181 (L): -4.359 ----- -0.148 -3.978 ----- 0.050 RESID 182 (L): -1.036 ----- ----- 4.974 ----- -0.097 RESID 183 (P): ----- ----- -1.000 -9.425 ----- ----- RESID 184 (I): -5.464 ----- ----- -5.624 ----- 0.593 RESID 185 (P): ----- ----- -0.856 -10.294 ----- ----- RESID 186 (L): -1.824 ----- -0.989 3.938 ----- -0.378 RESID 187 (I): -0.665 ----- 0.016 -10.500 ----- 0.299 RESID 188 (V): 0.517 ----- -0.140 -7.722 ----- 0.301 RESID 189 (W): -1.453 ----- -0.046 -18.241 ----- 0.541 RESID 190 (V): -1.932 ----- 0.179 -10.280 ----- 0.680 RESID 191 (K): -0.492 ----- 0.444 -0.172 ----- 0.526 RESID 192 (R): 1.711 ----- -0.840 1.201 ----- 0.460 RESID 193 (K): 3.822 ----- 0.973 0.623 ----- 0.382 RESID 194 (E): 3.016 ----- 1.449 1.234 ----- 0.216 RESID 195 (V): 1.569 ----- 0.338 -16.920 ----- -0.716 RESID 196 (Q): -1.511 ----- -0.264 -1.696 ----- -0.150 RESID 197 (K): 2.805 ----- -0.410 0.744 ----- 0.118 DATA CS_STAT_INFO N RMS: 2.524 ppm Count: 23 Average Difference: 0.195 +/- 2.573 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.724 ppm Count: 24 Average Difference: 0.095 +/- 0.733 ppm DATA CS_STAT_INFO CA RMS: 7.683 ppm Count: 26 Average Difference: 2.831 +/- 7.284 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.393 ppm Count: 23 Average Difference: -0.229 +/- 0.327 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 172 (S): C 174.614 174.614 174.062 0.552 RESID 172 (S): CA 61.835 61.835 57.801 4.034 RESID 173 (N): N 122.177 122.177 119.415 2.762 RESID 173 (N): C 176.283 176.283 176.166 0.117 RESID 173 (N): CA 51.013 51.013 53.120 -2.107 RESID 173 (N): H 8.868 8.868 8.522 0.346 RESID 174 (L): N 120.879 120.879 122.426 -1.547 RESID 174 (L): C 179.003 179.003 178.789 0.214 RESID 174 (L): CA 57.674 57.674 57.831 -0.157 RESID 174 (L): H 8.448 8.448 8.159 0.289 RESID 175 (G): N 108.644 108.644 106.239 2.405 RESID 175 (G): C 176.118 176.118 176.039 0.079 RESID 175 (G): CA 57.381 57.381 46.853 10.528 RESID 175 (G): H 8.559 8.559 8.444 0.115 RESID 176 (W): N 121.514 121.514 123.121 -1.607 RESID 176 (W): C 178.235 178.235 177.485 0.750 RESID 176 (W): CA 66.078 66.078 61.106 4.972 RESID 176 (W): H 7.964 7.964 7.473 0.491 RESID 177 (L): N 118.696 118.696 117.214 1.482 RESID 177 (L): C 178.916 178.916 178.151 0.765 RESID 177 (L): CA 60.241 60.241 57.904 2.337 RESID 177 (L): H 7.913 7.913 7.568 0.345 RESID 178 (S): N 113.664 113.664 115.639 -1.975 RESID 178 (S): C 175.624 175.624 176.742 -1.118 RESID 178 (S): CA 47.787 47.787 60.999 -13.212 RESID 178 (S): H 7.891 7.891 7.456 0.435 RESID 179 (L): N 120.431 120.431 121.196 -0.765 RESID 179 (L): C 177.671 177.671 178.782 -1.111 RESID 179 (L): CA 59.749 59.749 57.214 2.535 RESID 179 (L): H 7.527 7.527 7.224 0.303 RESID 180 (L): N 114.720 114.720 118.331 -3.611 RESID 180 (L): C 176.429 176.429 177.803 -1.374 RESID 180 (L): CA 57.306 57.306 57.437 -0.131 RESID 180 (L): H 7.550 7.550 7.073 0.477 RESID 181 (L): N 111.951 111.951 116.025 -4.074 RESID 181 (L): C 178.981 178.981 179.343 -0.362 RESID 181 (L): CA 53.752 53.752 57.748 -3.996 RESID 181 (L): H 7.409 7.409 7.285 0.124 RESID 182 (L): N 118.970 118.970 120.060 -1.090 RESID 182 (L): CA 63.278 63.278 58.253 5.025 RESID 182 (L): H 7.558 7.558 7.906 -0.348 RESID 183 (P): C 177.629 177.629 178.301 -0.672 RESID 183 (P): CA 55.764 55.764 64.209 -8.445 RESID 184 (I): N 114.009 114.009 121.377 -7.368 RESID 184 (I): CA 59.958 59.958 65.653 -5.695 RESID 184 (I): H 7.915 7.915 7.384 0.531 RESID 185 (P): C 177.548 177.548 178.232 -0.684 RESID 185 (P): CA 55.801 55.801 65.927 -10.126 RESID 186 (L): N 115.064 115.064 117.410 -2.346 RESID 186 (L): C 177.926 177.926 178.842 -0.916 RESID 186 (L): CA 61.418 61.418 57.627 3.791 RESID 186 (L): H 6.885 6.885 7.360 -0.475 RESID 187 (I): N 119.018 119.018 115.833 3.185 RESID 187 (I): C 177.772 177.772 177.628 0.144 RESID 187 (I): CA 54.264 54.264 64.806 -10.542 RESID 187 (I): H 8.102 8.102 8.221 -0.119 RESID 188 (V): N 118.238 118.238 118.845 -0.607 RESID 188 (V): C 177.673 177.673 177.603 0.070 RESID 188 (V): CA 58.453 58.453 65.669 -7.216 RESID 188 (V): H 7.897 7.897 7.598 0.299 RESID 189 (W): N 119.811 119.811 122.484 -2.673 RESID 189 (W): C 178.658 178.658 177.917 0.741 RESID 189 (W): CA 43.503 43.503 60.090 -16.587 RESID 189 (W): H 8.101 8.101 7.475 0.626 RESID 190 (V): N 117.110 117.110 119.429 -2.319 RESID 190 (V): C 178.409 178.409 177.827 0.582 RESID 190 (V): CA 56.336 56.336 66.485 -10.149 RESID 190 (V): H 8.218 8.218 7.335 0.883 RESID 191 (K): N 119.145 119.145 120.090 -0.945 RESID 191 (K): C 178.540 178.540 177.839 0.701 RESID 191 (K): CA 58.848 58.848 59.500 -0.652 RESID 191 (K): H 7.991 7.991 7.516 0.475 RESID 192 (R): N 119.899 119.899 116.762 3.137 RESID 192 (R): C 177.491 177.491 178.351 -0.860 RESID 192 (R): CA 59.682 59.682 58.389 1.294 RESID 192 (R): H 7.847 7.847 7.816 0.031 RESID 193 (K): N 120.616 120.616 117.196 3.420 RESID 193 (K): C 177.501 177.501 176.689 0.812 RESID 193 (K): CA 57.572 57.572 57.493 0.078 RESID 193 (K): H 7.778 7.778 7.410 0.367 RESID 194 (E): N 121.156 121.156 116.534 4.622 RESID 194 (E): C 177.192 177.192 175.119 2.073 RESID 194 (E): CA 57.924 57.924 57.114 0.811 RESID 194 (E): H 7.948 7.948 7.688 0.260 RESID 195 (V): N 120.390 120.390 119.686 0.704 RESID 195 (V): C 176.513 176.513 174.144 2.369 RESID 195 (V): CA 46.871 46.871 61.930 -15.059 RESID 195 (V): H 7.880 7.880 8.096 -0.216 RESID 196 (Q): N 124.132 124.132 124.447 -0.315 RESID 196 (Q): C 176.006 176.006 175.838 0.168 RESID 196 (Q): CA 54.827 54.827 55.558 -0.731 RESID 196 (Q): H 8.207 8.207 8.393 -0.186 RESID 197 (K): N 124.255 124.255 124.091 0.164 RESID 197 (K): C 176.286 176.286 176.628 -0.342 RESID 197 (K): CA 56.702 56.702 55.910 0.792 RESID 197 (K): H 8.262 8.262 8.453 -0.191 N HA C CA CB H RESID 173 (N): 2.762 ----- 0.117 -2.107 ----- 0.346 RESID 174 (L): -1.547 ----- 0.214 -0.157 ----- 0.289 RESID 175 (G): 2.405 ----- 0.079 10.528 ----- 0.115 RESID 176 (W): -1.607 ----- 0.750 4.972 ----- 0.491 RESID 177 (L): 1.482 ----- 0.765 2.337 ----- 0.345 RESID 178 (S): -1.975 ----- -1.118 -13.212 ----- 0.435 RESID 179 (L): -0.765 ----- -1.111 2.535 ----- 0.303 RESID 180 (L): -3.611 ----- -1.374 -0.131 ----- 0.477 RESID 181 (L): -4.074 ----- -0.362 -3.996 ----- 0.124 RESID 182 (L): -1.090 ----- ----- 5.025 ----- -0.348 RESID 183 (P): ----- ----- -0.672 -8.445 ----- ----- RESID 184 (I): -7.368 ----- ----- -5.695 ----- 0.531 RESID 185 (P): ----- ----- -0.684 -10.126 ----- ----- RESID 186 (L): -2.346 ----- -0.916 3.791 ----- -0.475 RESID 187 (I): 3.185 ----- 0.144 -10.542 ----- -0.119 RESID 188 (V): -0.607 ----- 0.070 -7.216 ----- 0.299 RESID 189 (W): -2.673 ----- 0.741 -16.587 ----- 0.626 RESID 190 (V): -2.319 ----- 0.582 -10.149 ----- 0.883 RESID 191 (K): -0.945 ----- 0.701 -0.652 ----- 0.475 RESID 192 (R): 3.137 ----- -0.860 1.294 ----- 0.031 RESID 193 (K): 3.420 ----- 0.812 0.078 ----- 0.367 RESID 194 (E): 4.622 ----- 2.073 0.811 ----- 0.260 RESID 195 (V): 0.704 ----- 2.369 -15.059 ----- -0.216 RESID 196 (Q): -0.315 ----- 0.168 -0.731 ----- -0.186 RESID 197 (K): 0.164 ----- -0.342 0.792 ----- -0.191 DATA CS_STAT_INFO N RMS: 2.822 ppm Count: 23 Average Difference: 0.407 +/- 2.855 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.927 ppm Count: 24 Average Difference: -0.112 +/- 0.940 ppm DATA CS_STAT_INFO CA RMS: 7.277 ppm Count: 26 Average Difference: 2.639 +/- 6.916 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.393 ppm Count: 23 Average Difference: -0.211 +/- 0.339 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 172 (S): C 174.614 174.614 173.394 1.220 RESID 172 (S): CA 61.835 61.835 59.483 2.352 RESID 173 (N): N 122.177 122.177 119.619 2.558 RESID 173 (N): C 176.283 176.283 176.287 -0.004 RESID 173 (N): CA 51.013 51.013 52.441 -1.428 RESID 173 (N): H 8.868 8.868 8.055 0.813 RESID 174 (L): N 120.879 120.879 121.165 -0.286 RESID 174 (L): C 179.003 179.003 178.150 0.853 RESID 174 (L): CA 57.674 57.674 57.742 -0.068 RESID 174 (L): H 8.448 8.448 8.132 0.316 RESID 175 (G): N 108.644 108.644 107.503 1.141 RESID 175 (G): C 176.118 176.118 175.986 0.132 RESID 175 (G): CA 57.381 57.381 46.424 10.957 RESID 175 (G): H 8.559 8.559 8.175 0.384 RESID 176 (W): N 121.514 121.514 122.178 -0.664 RESID 176 (W): C 178.235 178.235 177.983 0.252 RESID 176 (W): CA 66.078 66.078 60.370 5.708 RESID 176 (W): H 7.964 7.964 7.843 0.121 RESID 177 (L): N 118.696 118.696 117.115 1.581 RESID 177 (L): C 178.916 178.916 178.283 0.633 RESID 177 (L): CA 60.241 60.241 58.204 2.037 RESID 177 (L): H 7.913 7.913 7.576 0.337 RESID 178 (S): N 113.664 113.664 115.827 -2.163 RESID 178 (S): C 175.624 175.624 176.667 -1.043 RESID 178 (S): CA 47.787 47.787 61.608 -13.821 RESID 178 (S): H 7.891 7.891 7.578 0.313 RESID 179 (L): N 120.431 120.431 121.562 -1.131 RESID 179 (L): C 177.671 177.671 178.301 -0.630 RESID 179 (L): CA 59.749 59.749 57.559 2.190 RESID 179 (L): H 7.527 7.527 7.158 0.369 RESID 180 (L): N 114.720 114.720 118.867 -4.147 RESID 180 (L): C 176.429 176.429 178.218 -1.789 RESID 180 (L): CA 57.306 57.306 57.856 -0.550 RESID 180 (L): H 7.550 7.550 7.497 0.053 RESID 181 (L): N 111.951 111.951 116.002 -4.051 RESID 181 (L): C 178.981 178.981 179.177 -0.196 RESID 181 (L): CA 53.752 53.752 57.647 -3.895 RESID 181 (L): H 7.409 7.409 7.496 -0.087 RESID 182 (L): N 118.970 118.970 120.360 -1.390 RESID 182 (L): CA 63.278 63.278 58.220 5.058 RESID 182 (L): H 7.558 7.558 7.795 -0.237 RESID 183 (P): C 177.629 177.629 178.074 -0.445 RESID 183 (P): CA 55.764 55.764 64.202 -8.438 RESID 184 (I): N 114.009 114.009 118.358 -4.349 RESID 184 (I): CA 59.958 59.958 63.124 -3.166 RESID 184 (I): H 7.915 7.915 7.490 0.425 RESID 185 (P): C 177.548 177.548 178.350 -0.802 RESID 185 (P): CA 55.801 55.801 65.101 -9.300 RESID 186 (L): N 115.064 115.064 118.820 -3.756 RESID 186 (L): C 177.926 177.926 178.292 -0.366 RESID 186 (L): CA 61.418 61.418 57.635 3.784 RESID 186 (L): H 6.885 6.885 7.330 -0.445 RESID 187 (I): N 119.018 119.018 116.921 2.097 RESID 187 (I): C 177.772 177.772 177.388 0.384 RESID 187 (I): CA 54.264 54.264 64.572 -10.308 RESID 187 (I): H 8.102 8.102 7.551 0.550 RESID 188 (V): N 118.238 118.238 118.716 -0.478 RESID 188 (V): C 177.673 177.673 177.600 0.073 RESID 188 (V): CA 58.453 58.453 65.982 -7.529 RESID 188 (V): H 7.897 7.897 7.543 0.354 RESID 189 (W): N 119.811 119.811 121.535 -1.724 RESID 189 (W): C 178.658 178.658 178.261 0.397 RESID 189 (W): CA 43.503 43.503 60.188 -16.685 RESID 189 (W): H 8.101 8.101 7.487 0.614 RESID 190 (V): N 117.110 117.110 118.487 -1.377 RESID 190 (V): C 178.409 178.409 178.253 0.156 RESID 190 (V): CA 56.336 56.336 66.440 -10.104 RESID 190 (V): H 8.218 8.218 7.447 0.771 RESID 191 (K): N 119.145 119.145 120.006 -0.861 RESID 191 (K): C 178.540 178.540 178.431 0.109 RESID 191 (K): CA 58.848 58.848 58.642 0.207 RESID 191 (K): H 7.991 7.991 7.469 0.522 RESID 192 (R): N 119.899 119.899 117.463 2.436 RESID 192 (R): C 177.491 177.491 177.531 -0.040 RESID 192 (R): CA 59.682 59.682 57.877 1.805 RESID 192 (R): H 7.847 7.847 7.400 0.447 RESID 193 (K): N 120.616 120.616 117.746 2.870 RESID 193 (K): C 177.501 177.501 177.105 0.396 RESID 193 (K): CA 57.572 57.572 57.316 0.255 RESID 193 (K): H 7.778 7.778 6.987 0.791 RESID 194 (E): N 121.156 121.156 118.996 2.160 RESID 194 (E): C 177.192 177.192 176.798 0.394 RESID 194 (E): CA 57.924 57.924 57.096 0.828 RESID 194 (E): H 7.948 7.948 7.476 0.472 RESID 195 (V): N 120.390 120.390 122.784 -2.394 RESID 195 (V): C 176.513 176.513 177.041 -0.528 RESID 195 (V): CA 46.871 46.871 63.319 -16.448 RESID 195 (V): H 7.880 7.880 8.086 -0.206 RESID 196 (Q): N 124.132 124.132 117.242 6.890 RESID 196 (Q): C 176.006 176.006 174.621 1.385 RESID 196 (Q): CA 54.827 54.827 55.833 -1.006 RESID 196 (Q): H 8.207 8.207 8.080 0.127 RESID 197 (K): N 124.255 124.255 120.760 3.495 RESID 197 (K): C 176.286 176.286 175.546 0.740 RESID 197 (K): CA 56.702 56.702 57.012 -0.310 RESID 197 (K): H 8.262 8.262 8.005 0.257 N HA C CA CB H RESID 173 (N): 2.558 ----- -0.004 -1.428 ----- 0.813 RESID 174 (L): -0.286 ----- 0.853 -0.068 ----- 0.316 RESID 175 (G): 1.141 ----- 0.132 10.957 ----- 0.384 RESID 176 (W): -0.664 ----- 0.252 5.708 ----- 0.121 RESID 177 (L): 1.581 ----- 0.633 2.037 ----- 0.337 RESID 178 (S): -2.163 ----- -1.043 -13.821 ----- 0.313 RESID 179 (L): -1.131 ----- -0.630 2.190 ----- 0.369 RESID 180 (L): -4.147 ----- -1.789 -0.550 ----- 0.053 RESID 181 (L): -4.051 ----- -0.196 -3.895 ----- -0.087 RESID 182 (L): -1.390 ----- ----- 5.058 ----- -0.237 RESID 183 (P): ----- ----- -0.445 -8.438 ----- ----- RESID 184 (I): -4.349 ----- ----- -3.166 ----- 0.425 RESID 185 (P): ----- ----- -0.802 -9.300 ----- ----- RESID 186 (L): -3.756 ----- -0.366 3.784 ----- -0.445 RESID 187 (I): 2.097 ----- 0.384 -10.308 ----- 0.550 RESID 188 (V): -0.478 ----- 0.073 -7.529 ----- 0.354 RESID 189 (W): -1.724 ----- 0.397 -16.685 ----- 0.614 RESID 190 (V): -1.377 ----- 0.156 -10.104 ----- 0.771 RESID 191 (K): -0.861 ----- 0.109 0.207 ----- 0.522 RESID 192 (R): 2.436 ----- -0.040 1.805 ----- 0.447 RESID 193 (K): 2.870 ----- 0.396 0.255 ----- 0.791 RESID 194 (E): 2.160 ----- 0.394 0.828 ----- 0.472 RESID 195 (V): -2.394 ----- -0.528 -16.448 ----- -0.206 RESID 196 (Q): 6.890 ----- 1.385 -1.006 ----- 0.127 RESID 197 (K): 3.495 ----- 0.740 -0.310 ----- 0.257 DATA CS_STAT_INFO N RMS: 2.797 ppm Count: 23 Average Difference: 0.154 +/- 2.855 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.701 ppm Count: 24 Average Difference: -0.053 +/- 0.714 ppm DATA CS_STAT_INFO CA RMS: 7.344 ppm Count: 26 Average Difference: 2.611 +/- 7.001 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.445 ppm Count: 23 Average Difference: -0.307 +/- 0.330 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 172 (S): C 174.614 174.614 172.827 1.787 RESID 172 (S): CA 61.835 61.835 58.323 3.512 RESID 173 (N): N 122.177 122.177 119.953 2.224 RESID 173 (N): C 176.283 176.283 174.972 1.311 RESID 173 (N): CA 51.013 51.013 52.968 -1.955 RESID 173 (N): H 8.868 8.868 8.449 0.419 RESID 174 (L): N 120.879 120.879 122.336 -1.457 RESID 174 (L): C 179.003 179.003 178.750 0.253 RESID 174 (L): CA 57.674 57.674 57.553 0.120 RESID 174 (L): H 8.448 8.448 8.366 0.082 RESID 175 (G): N 108.644 108.644 106.573 2.071 RESID 175 (G): C 176.118 176.118 176.240 -0.122 RESID 175 (G): CA 57.381 57.381 46.865 10.516 RESID 175 (G): H 8.559 8.559 8.533 0.026 RESID 176 (W): N 121.514 121.514 123.357 -1.843 RESID 176 (W): C 178.235 178.235 178.218 0.017 RESID 176 (W): CA 66.078 66.078 60.213 5.865 RESID 176 (W): H 7.964 7.964 7.669 0.295 RESID 177 (L): N 118.696 118.696 116.769 1.927 RESID 177 (L): C 178.916 178.916 178.668 0.248 RESID 177 (L): CA 60.241 60.241 58.203 2.038 RESID 177 (L): H 7.913 7.913 7.520 0.393 RESID 178 (S): N 113.664 113.664 115.630 -1.966 RESID 178 (S): C 175.624 175.624 176.824 -1.200 RESID 178 (S): CA 47.787 47.787 61.085 -13.298 RESID 178 (S): H 7.891 7.891 7.478 0.413 RESID 179 (L): N 120.431 120.431 121.797 -1.366 RESID 179 (L): C 177.671 177.671 178.796 -1.125 RESID 179 (L): CA 59.749 59.749 57.211 2.538 RESID 179 (L): H 7.527 7.527 7.457 0.070 RESID 180 (L): N 114.720 114.720 117.961 -3.241 RESID 180 (L): C 176.429 176.429 178.489 -2.060 RESID 180 (L): CA 57.306 57.306 57.576 -0.270 RESID 180 (L): H 7.550 7.550 7.445 0.105 RESID 181 (L): N 111.951 111.951 115.971 -4.020 RESID 181 (L): C 178.981 178.981 179.101 -0.120 RESID 181 (L): CA 53.752 53.752 57.773 -4.021 RESID 181 (L): H 7.409 7.409 7.447 -0.038 RESID 182 (L): N 118.970 118.970 120.553 -1.583 RESID 182 (L): CA 63.278 63.278 58.641 4.637 RESID 182 (L): H 7.558 7.558 8.010 -0.452 RESID 183 (P): C 177.629 177.629 179.133 -1.504 RESID 183 (P): CA 55.764 55.764 65.184 -9.420 RESID 184 (I): N 114.009 114.009 119.388 -5.379 RESID 184 (I): CA 59.958 59.958 65.544 -5.586 RESID 184 (I): H 7.915 7.915 7.476 0.439 RESID 185 (P): C 177.548 177.548 178.504 -0.956 RESID 185 (P): CA 55.801 55.801 65.996 -10.195 RESID 186 (L): N 115.064 115.064 118.897 -3.833 RESID 186 (L): C 177.926 177.926 178.321 -0.395 RESID 186 (L): CA 61.418 61.418 57.725 3.693 RESID 186 (L): H 6.885 6.885 7.223 -0.338 RESID 187 (I): N 119.018 119.018 118.012 1.006 RESID 187 (I): C 177.772 177.772 177.880 -0.108 RESID 187 (I): CA 54.264 54.264 65.437 -11.173 RESID 187 (I): H 8.102 8.102 8.511 -0.409 RESID 188 (V): N 118.238 118.238 116.981 1.257 RESID 188 (V): C 177.673 177.673 177.780 -0.107 RESID 188 (V): CA 58.453 58.453 65.801 -7.348 RESID 188 (V): H 7.897 7.897 7.413 0.484 RESID 189 (W): N 119.811 119.811 121.344 -1.533 RESID 189 (W): C 178.658 178.658 178.130 0.528 RESID 189 (W): CA 43.503 43.503 61.722 -18.219 RESID 189 (W): H 8.101 8.101 7.571 0.530 RESID 190 (V): N 117.110 117.110 119.080 -1.970 RESID 190 (V): C 178.409 178.409 177.922 0.487 RESID 190 (V): CA 56.336 56.336 66.986 -10.650 RESID 190 (V): H 8.218 8.218 7.703 0.515 RESID 191 (K): N 119.145 119.145 118.925 0.220 RESID 191 (K): C 178.540 178.540 178.283 0.257 RESID 191 (K): CA 58.848 58.848 59.621 -0.773 RESID 191 (K): H 7.991 7.991 7.412 0.579 RESID 192 (R): N 119.899 119.899 118.502 1.397 RESID 192 (R): C 177.491 177.491 177.752 -0.261 RESID 192 (R): CA 59.682 59.682 57.884 1.798 RESID 192 (R): H 7.847 7.847 7.525 0.322 RESID 193 (K): N 120.616 120.616 117.166 3.450 RESID 193 (K): C 177.501 177.501 176.240 1.261 RESID 193 (K): CA 57.572 57.572 57.596 -0.024 RESID 193 (K): H 7.778 7.778 7.426 0.352 RESID 194 (E): N 121.156 121.156 117.757 3.399 RESID 194 (E): C 177.192 177.192 175.275 1.917 RESID 194 (E): CA 57.924 57.924 57.303 0.621 RESID 194 (E): H 7.948 7.948 7.711 0.237 RESID 195 (V): N 120.390 120.390 119.389 1.001 RESID 195 (V): C 176.513 176.513 175.139 1.374 RESID 195 (V): CA 46.871 46.871 60.709 -13.838 RESID 195 (V): H 7.880 7.880 8.087 -0.207 RESID 196 (Q): N 124.132 124.132 124.196 -0.064 RESID 196 (Q): C 176.006 176.006 176.797 -0.791 RESID 196 (Q): CA 54.827 54.827 57.656 -2.829 RESID 196 (Q): H 8.207 8.207 8.596 -0.389 RESID 197 (K): N 124.255 124.255 117.192 7.063 RESID 197 (K): C 176.286 176.286 176.294 -0.008 RESID 197 (K): CA 56.702 56.702 56.238 0.464 RESID 197 (K): H 8.262 8.262 7.982 0.280 N HA C CA CB H RESID 173 (N): 2.224 ----- 1.311 -1.955 ----- 0.419 RESID 174 (L): -1.457 ----- 0.253 0.120 ----- 0.082 RESID 175 (G): 2.071 ----- -0.122 10.516 ----- 0.026 RESID 176 (W): -1.843 ----- 0.017 5.865 ----- 0.295 RESID 177 (L): 1.927 ----- 0.248 2.038 ----- 0.393 RESID 178 (S): -1.966 ----- -1.200 -13.298 ----- 0.413 RESID 179 (L): -1.366 ----- -1.125 2.538 ----- 0.070 RESID 180 (L): -3.241 ----- -2.060 -0.270 ----- 0.105 RESID 181 (L): -4.020 ----- -0.120 -4.021 ----- -0.038 RESID 182 (L): -1.583 ----- ----- 4.637 ----- -0.452 RESID 183 (P): ----- ----- -1.504 -9.420 ----- ----- RESID 184 (I): -5.379 ----- ----- -5.586 ----- 0.439 RESID 185 (P): ----- ----- -0.956 -10.195 ----- ----- RESID 186 (L): -3.833 ----- -0.395 3.693 ----- -0.338 RESID 187 (I): 1.006 ----- -0.108 -11.173 ----- -0.409 RESID 188 (V): 1.257 ----- -0.107 -7.348 ----- 0.484 RESID 189 (W): -1.533 ----- 0.528 -18.219 ----- 0.530 RESID 190 (V): -1.970 ----- 0.487 -10.650 ----- 0.515 RESID 191 (K): 0.220 ----- 0.257 -0.773 ----- 0.579 RESID 192 (R): 1.397 ----- -0.261 1.798 ----- 0.322 RESID 193 (K): 3.450 ----- 1.261 -0.024 ----- 0.352 RESID 194 (E): 3.399 ----- 1.917 0.621 ----- 0.237 RESID 195 (V): 1.001 ----- 1.374 -13.838 ----- -0.207 RESID 196 (Q): -0.064 ----- -0.791 -2.829 ----- -0.389 RESID 197 (K): 7.063 ----- -0.008 0.464 ----- 0.280 DATA CS_STAT_INFO N RMS: 2.814 ppm Count: 23 Average Difference: 0.141 +/- 2.874 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.996 ppm Count: 24 Average Difference: -0.028 +/- 1.017 ppm DATA CS_STAT_INFO CA RMS: 7.473 ppm Count: 26 Average Difference: 2.838 +/- 7.050 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.359 ppm Count: 23 Average Difference: -0.161 +/- 0.328 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 172 (S): C 174.614 174.614 174.405 0.209 RESID 172 (S): CA 61.835 61.835 58.385 3.450 RESID 173 (N): N 122.177 122.177 119.509 2.668 RESID 173 (N): C 176.283 176.283 176.884 -0.601 RESID 173 (N): CA 51.013 51.013 53.136 -2.123 RESID 173 (N): H 8.868 8.868 8.704 0.164 RESID 174 (L): N 120.879 120.879 118.428 2.451 RESID 174 (L): C 179.003 179.003 178.492 0.511 RESID 174 (L): CA 57.674 57.674 57.672 0.002 RESID 174 (L): H 8.448 8.448 7.811 0.637 RESID 175 (G): N 108.644 108.644 107.360 1.284 RESID 175 (G): C 176.118 176.118 175.836 0.282 RESID 175 (G): CA 57.381 57.381 46.743 10.638 RESID 175 (G): H 8.559 8.559 8.477 0.082 RESID 176 (W): N 121.514 121.514 123.761 -2.247 RESID 176 (W): C 178.235 178.235 176.970 1.265 RESID 176 (W): CA 66.078 66.078 60.075 6.003 RESID 176 (W): H 7.964 7.964 7.647 0.317 RESID 177 (L): N 118.696 118.696 117.315 1.381 RESID 177 (L): C 178.916 178.916 178.433 0.483 RESID 177 (L): CA 60.241 60.241 57.761 2.479 RESID 177 (L): H 7.913 7.913 7.454 0.459 RESID 178 (S): N 113.664 113.664 116.134 -2.470 RESID 178 (S): C 175.624 175.624 176.766 -1.142 RESID 178 (S): CA 47.787 47.787 61.343 -13.556 RESID 178 (S): H 7.891 7.891 7.501 0.390 RESID 179 (L): N 120.431 120.431 121.778 -1.347 RESID 179 (L): C 177.671 177.671 179.111 -1.440 RESID 179 (L): CA 59.749 59.749 57.118 2.631 RESID 179 (L): H 7.527 7.527 7.297 0.230 RESID 180 (L): N 114.720 114.720 118.058 -3.338 RESID 180 (L): C 176.429 176.429 178.152 -1.723 RESID 180 (L): CA 57.306 57.306 57.474 -0.168 RESID 180 (L): H 7.550 7.550 7.134 0.416 RESID 181 (L): N 111.951 111.951 116.060 -4.109 RESID 181 (L): C 178.981 178.981 179.024 -0.043 RESID 181 (L): CA 53.752 53.752 57.667 -3.915 RESID 181 (L): H 7.409 7.409 7.323 0.086 RESID 182 (L): N 118.970 118.970 120.111 -1.141 RESID 182 (L): CA 63.278 63.278 58.370 4.908 RESID 182 (L): H 7.558 7.558 7.639 -0.081 RESID 183 (P): C 177.629 177.629 178.796 -1.167 RESID 183 (P): CA 55.764 55.764 65.862 -10.098 RESID 184 (I): N 114.009 114.009 116.744 -2.735 RESID 184 (I): CA 59.958 59.958 65.371 -5.413 RESID 184 (I): H 7.915 7.915 7.416 0.499 RESID 185 (P): C 177.548 177.548 178.496 -0.948 RESID 185 (P): CA 55.801 55.801 65.733 -9.932 RESID 186 (L): N 115.064 115.064 118.995 -3.931 RESID 186 (L): C 177.926 177.926 178.583 -0.657 RESID 186 (L): CA 61.418 61.418 57.500 3.918 RESID 186 (L): H 6.885 6.885 7.357 -0.472 RESID 187 (I): N 119.018 119.018 119.229 -0.211 RESID 187 (I): C 177.772 177.772 177.539 0.233 RESID 187 (I): CA 54.264 54.264 64.701 -10.437 RESID 187 (I): H 8.102 8.102 7.866 0.236 RESID 188 (V): N 118.238 118.238 117.607 0.631 RESID 188 (V): C 177.673 177.673 177.461 0.212 RESID 188 (V): CA 58.453 58.453 65.770 -7.317 RESID 188 (V): H 7.897 7.897 7.489 0.408 RESID 189 (W): N 119.811 119.811 119.968 -0.157 RESID 189 (W): C 178.658 178.658 178.208 0.450 RESID 189 (W): CA 43.503 43.503 60.927 -17.424 RESID 189 (W): H 8.101 8.101 7.539 0.562 RESID 190 (V): N 117.110 117.110 118.376 -1.266 RESID 190 (V): C 178.409 178.409 178.243 0.166 RESID 190 (V): CA 56.336 56.336 65.745 -9.409 RESID 190 (V): H 8.218 8.218 7.586 0.632 RESID 191 (K): N 119.145 119.145 119.994 -0.849 RESID 191 (K): C 178.540 178.540 178.393 0.147 RESID 191 (K): CA 58.848 58.848 58.782 0.066 RESID 191 (K): H 7.991 7.991 7.412 0.579 RESID 192 (R): N 119.899 119.899 117.781 2.118 RESID 192 (R): C 177.491 177.491 178.383 -0.892 RESID 192 (R): CA 59.682 59.682 58.476 1.206 RESID 192 (R): H 7.847 7.847 7.476 0.371 RESID 193 (K): N 120.616 120.616 118.450 2.166 RESID 193 (K): C 177.501 177.501 176.392 1.109 RESID 193 (K): CA 57.572 57.572 57.367 0.205 RESID 193 (K): H 7.778 7.778 7.629 0.149 RESID 194 (E): N 121.156 121.156 118.080 3.076 RESID 194 (E): C 177.192 177.192 175.889 1.303 RESID 194 (E): CA 57.924 57.924 56.533 1.391 RESID 194 (E): H 7.948 7.948 7.661 0.287 RESID 195 (V): N 120.390 120.390 124.954 -4.564 RESID 195 (V): C 176.513 176.513 175.138 1.375 RESID 195 (V): CA 46.871 46.871 63.313 -16.442 RESID 195 (V): H 7.880 7.880 8.109 -0.229 RESID 196 (Q): N 124.132 124.132 121.975 2.157 RESID 196 (Q): C 176.006 176.006 174.655 1.351 RESID 196 (Q): CA 54.827 54.827 54.877 -0.050 RESID 196 (Q): H 8.207 8.207 8.336 -0.129 RESID 197 (K): N 124.255 124.255 122.958 1.297 RESID 197 (K): C 176.286 176.286 176.169 0.117 RESID 197 (K): CA 56.702 56.702 57.265 -0.563 RESID 197 (K): H 8.262 8.262 8.731 -0.469 N HA C CA CB H RESID 173 (N): 2.668 ----- -0.601 -2.123 ----- 0.164 RESID 174 (L): 2.451 ----- 0.511 0.002 ----- 0.637 RESID 175 (G): 1.284 ----- 0.282 10.638 ----- 0.082 RESID 176 (W): -2.247 ----- 1.265 6.003 ----- 0.317 RESID 177 (L): 1.381 ----- 0.483 2.479 ----- 0.459 RESID 178 (S): -2.470 ----- -1.142 -13.556 ----- 0.390 RESID 179 (L): -1.347 ----- -1.440 2.631 ----- 0.230 RESID 180 (L): -3.338 ----- -1.723 -0.168 ----- 0.416 RESID 181 (L): -4.109 ----- -0.043 -3.915 ----- 0.086 RESID 182 (L): -1.141 ----- ----- 4.908 ----- -0.081 RESID 183 (P): ----- ----- -1.167 -10.098 ----- ----- RESID 184 (I): -2.735 ----- ----- -5.413 ----- 0.499 RESID 185 (P): ----- ----- -0.948 -9.932 ----- ----- RESID 186 (L): -3.931 ----- -0.657 3.918 ----- -0.472 RESID 187 (I): -0.211 ----- 0.233 -10.437 ----- 0.236 RESID 188 (V): 0.631 ----- 0.212 -7.317 ----- 0.408 RESID 189 (W): -0.157 ----- 0.450 -17.424 ----- 0.562 RESID 190 (V): -1.266 ----- 0.166 -9.409 ----- 0.632 RESID 191 (K): -0.849 ----- 0.147 0.066 ----- 0.579 RESID 192 (R): 2.118 ----- -0.892 1.206 ----- 0.371 RESID 193 (K): 2.166 ----- 1.109 0.205 ----- 0.149 RESID 194 (E): 3.076 ----- 1.303 1.391 ----- 0.287 RESID 195 (V): -4.564 ----- 1.375 -16.442 ----- -0.229 RESID 196 (Q): 2.157 ----- 1.351 -0.050 ----- -0.129 RESID 197 (K): 1.297 ----- 0.117 -0.563 ----- -0.469 DATA CS_STAT_INFO N RMS: 2.382 ppm Count: 23 Average Difference: 0.397 +/- 2.401 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.900 ppm Count: 24 Average Difference: -0.025 +/- 0.919 ppm DATA CS_STAT_INFO CA RMS: 7.534 ppm Count: 26 Average Difference: 2.690 +/- 7.177 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.385 ppm Count: 23 Average Difference: -0.223 +/- 0.322 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 172 (S): C 174.614 174.614 174.489 0.125 RESID 172 (S): CA 61.835 61.835 57.254 4.581 RESID 173 (N): N 122.177 122.177 120.932 1.245 RESID 173 (N): C 176.283 176.283 175.319 0.964 RESID 173 (N): CA 51.013 51.013 53.864 -2.851 RESID 173 (N): H 8.868 8.868 8.546 0.322 RESID 174 (L): N 120.879 120.879 123.066 -2.187 RESID 174 (L): C 179.003 179.003 178.163 0.840 RESID 174 (L): CA 57.674 57.674 57.509 0.165 RESID 174 (L): H 8.448 8.448 8.301 0.147 RESID 175 (G): N 108.644 108.644 106.497 2.147 RESID 175 (G): C 176.118 176.118 175.856 0.262 RESID 175 (G): CA 57.381 57.381 46.983 10.399 RESID 175 (G): H 8.559 8.559 8.465 0.094 RESID 176 (W): N 121.514 121.514 122.671 -1.157 RESID 176 (W): C 178.235 178.235 177.703 0.532 RESID 176 (W): CA 66.078 66.078 60.315 5.763 RESID 176 (W): H 7.964 7.964 7.634 0.330 RESID 177 (L): N 118.696 118.696 116.935 1.761 RESID 177 (L): C 178.916 178.916 178.512 0.404 RESID 177 (L): CA 60.241 60.241 58.081 2.160 RESID 177 (L): H 7.913 7.913 7.513 0.400 RESID 178 (S): N 113.664 113.664 115.340 -1.676 RESID 178 (S): C 175.624 175.624 176.656 -1.032 RESID 178 (S): CA 47.787 47.787 61.234 -13.447 RESID 178 (S): H 7.891 7.891 7.533 0.358 RESID 179 (L): N 120.431 120.431 121.346 -0.915 RESID 179 (L): C 177.671 177.671 178.293 -0.622 RESID 179 (L): CA 59.749 59.749 57.287 2.462 RESID 179 (L): H 7.527 7.527 7.311 0.215 RESID 180 (L): N 114.720 114.720 118.272 -3.552 RESID 180 (L): C 176.429 176.429 178.134 -1.705 RESID 180 (L): CA 57.306 57.306 57.547 -0.242 RESID 180 (L): H 7.550 7.550 7.498 0.052 RESID 181 (L): N 111.951 111.951 115.941 -3.990 RESID 181 (L): C 178.981 178.981 179.141 -0.160 RESID 181 (L): CA 53.752 53.752 57.627 -3.875 RESID 181 (L): H 7.409 7.409 7.452 -0.043 RESID 182 (L): N 118.970 118.970 120.275 -1.305 RESID 182 (L): CA 63.278 63.278 58.194 5.084 RESID 182 (L): H 7.558 7.558 7.758 -0.200 RESID 183 (P): C 177.629 177.629 178.547 -0.918 RESID 183 (P): CA 55.764 55.764 64.766 -9.002 RESID 184 (I): N 114.009 114.009 120.667 -6.658 RESID 184 (I): CA 59.958 59.958 64.810 -4.852 RESID 184 (I): H 7.915 7.915 7.442 0.473 RESID 185 (P): C 177.548 177.548 178.169 -0.621 RESID 185 (P): CA 55.801 55.801 65.788 -9.987 RESID 186 (L): N 115.064 115.064 116.214 -1.150 RESID 186 (L): C 177.926 177.926 178.579 -0.653 RESID 186 (L): CA 61.418 61.418 57.964 3.454 RESID 186 (L): H 6.885 6.885 7.271 -0.386 RESID 187 (I): N 119.018 119.018 119.798 -0.780 RESID 187 (I): C 177.772 177.772 177.697 0.075 RESID 187 (I): CA 54.264 54.264 64.697 -10.433 RESID 187 (I): H 8.102 8.102 7.734 0.368 RESID 188 (V): N 118.238 118.238 119.555 -1.317 RESID 188 (V): C 177.673 177.673 177.438 0.235 RESID 188 (V): CA 58.453 58.453 65.596 -7.143 RESID 188 (V): H 7.897 7.897 7.595 0.302 RESID 189 (W): N 119.811 119.811 121.443 -1.632 RESID 189 (W): C 178.658 178.658 178.449 0.209 RESID 189 (W): CA 43.503 43.503 60.876 -17.373 RESID 189 (W): H 8.101 8.101 7.614 0.487 RESID 190 (V): N 117.110 117.110 116.978 0.132 RESID 190 (V): C 178.409 178.409 177.485 0.924 RESID 190 (V): CA 56.336 56.336 66.254 -9.918 RESID 190 (V): H 8.218 8.218 7.651 0.567 RESID 191 (K): N 119.145 119.145 120.399 -1.254 RESID 191 (K): C 178.540 178.540 177.993 0.547 RESID 191 (K): CA 58.848 58.848 59.306 -0.458 RESID 191 (K): H 7.991 7.991 7.764 0.227 RESID 192 (R): N 119.899 119.899 117.280 2.619 RESID 192 (R): C 177.491 177.491 177.960 -0.469 RESID 192 (R): CA 59.682 59.682 58.336 1.346 RESID 192 (R): H 7.847 7.847 7.522 0.325 RESID 193 (K): N 120.616 120.616 118.035 2.581 RESID 193 (K): C 177.501 177.501 176.286 1.215 RESID 193 (K): CA 57.572 57.572 57.690 -0.118 RESID 193 (K): H 7.778 7.778 7.432 0.346 RESID 194 (E): N 121.156 121.156 115.254 5.902 RESID 194 (E): C 177.192 177.192 175.169 2.023 RESID 194 (E): CA 57.924 57.924 56.902 1.022 RESID 194 (E): H 7.948 7.948 7.648 0.300 RESID 195 (V): N 120.390 120.390 116.901 3.489 RESID 195 (V): C 176.513 176.513 176.180 0.333 RESID 195 (V): CA 46.871 46.871 62.830 -15.959 RESID 195 (V): H 7.880 7.880 8.180 -0.300 RESID 196 (Q): N 124.132 124.132 122.360 1.772 RESID 196 (Q): C 176.006 176.006 174.911 1.095 RESID 196 (Q): CA 54.827 54.827 55.861 -1.034 RESID 196 (Q): H 8.207 8.207 8.568 -0.361 RESID 197 (K): N 124.255 124.255 118.263 5.992 RESID 197 (K): C 176.286 176.286 174.874 1.412 RESID 197 (K): CA 56.702 56.702 55.178 1.524 RESID 197 (K): H 8.262 8.262 7.867 0.395 N HA C CA CB H RESID 173 (N): 1.245 ----- 0.964 -2.851 ----- 0.322 RESID 174 (L): -2.187 ----- 0.840 0.165 ----- 0.147 RESID 175 (G): 2.147 ----- 0.262 10.399 ----- 0.094 RESID 176 (W): -1.157 ----- 0.532 5.763 ----- 0.330 RESID 177 (L): 1.761 ----- 0.404 2.160 ----- 0.400 RESID 178 (S): -1.676 ----- -1.032 -13.447 ----- 0.358 RESID 179 (L): -0.915 ----- -0.622 2.462 ----- 0.215 RESID 180 (L): -3.552 ----- -1.705 -0.242 ----- 0.052 RESID 181 (L): -3.990 ----- -0.160 -3.875 ----- -0.043 RESID 182 (L): -1.305 ----- ----- 5.084 ----- -0.200 RESID 183 (P): ----- ----- -0.918 -9.002 ----- ----- RESID 184 (I): -6.658 ----- ----- -4.852 ----- 0.473 RESID 185 (P): ----- ----- -0.621 -9.987 ----- ----- RESID 186 (L): -1.150 ----- -0.653 3.454 ----- -0.386 RESID 187 (I): -0.780 ----- 0.075 -10.433 ----- 0.368 RESID 188 (V): -1.317 ----- 0.235 -7.143 ----- 0.302 RESID 189 (W): -1.632 ----- 0.209 -17.373 ----- 0.487 RESID 190 (V): 0.132 ----- 0.924 -9.918 ----- 0.567 RESID 191 (K): -1.254 ----- 0.547 -0.458 ----- 0.227 RESID 192 (R): 2.619 ----- -0.469 1.346 ----- 0.325 RESID 193 (K): 2.581 ----- 1.215 -0.118 ----- 0.346 RESID 194 (E): 5.902 ----- 2.023 1.022 ----- 0.300 RESID 195 (V): 3.489 ----- 0.333 -15.959 ----- -0.300 RESID 196 (Q): 1.772 ----- 1.095 -1.034 ----- -0.361 RESID 197 (K): 5.992 ----- 1.412 1.524 ----- 0.395 DATA CS_STAT_INFO N RMS: 2.957 ppm Count: 23 Average Difference: -0.003 +/- 3.023 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.879 ppm Count: 24 Average Difference: -0.209 +/- 0.872 ppm DATA CS_STAT_INFO CA RMS: 7.443 ppm Count: 26 Average Difference: 2.644 +/- 7.096 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.331 ppm Count: 23 Average Difference: -0.192 +/- 0.276 ppm