For BMRB entry 19102: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.730 4.730 4.915 -0.185 RESID 2 (C): CA 56.430 56.430 58.325 -1.895 RESID 2 (C): CB 45.090 45.090 30.930 14.160 RESID 2 (C): H 8.810 8.810 8.644 0.166 RESID 3 (R): HA 4.400 4.400 4.465 -0.065 RESID 3 (R): CA 55.150 55.150 57.708 -2.558 RESID 3 (R): CB 30.390 30.390 29.744 0.645 RESID 3 (R): H 8.930 8.930 8.651 0.279 RESID 4 (L): HA 4.320 4.320 4.464 -0.144 RESID 4 (L): CA 53.810 53.810 56.148 -2.338 RESID 4 (L): CB 41.620 41.620 40.995 0.625 RESID 4 (L): H 8.000 8.000 7.971 0.029 RESID 5 (A): HA 4.168 4.168 4.335 -0.167 RESID 5 (A): CA 50.080 50.080 53.698 -3.618 RESID 5 (A): CB 16.980 16.980 17.361 -0.381 RESID 5 (A): H 7.990 7.990 8.534 -0.544 RESID 6 (C): HA 5.130 5.130 4.502 0.628 RESID 6 (C): CA 54.200 54.200 59.690 -5.489 RESID 6 (C): CB 40.850 40.850 26.091 14.759 RESID 6 (C): H 8.180 8.180 8.381 -0.201 RESID 7 (G): CA 43.320 43.320 45.968 -2.648 RESID 7 (G): H 8.350 8.350 7.687 0.663 RESID 8 (L): HA 3.990 3.990 4.308 -0.318 RESID 8 (L): CA 56.410 56.410 54.356 2.054 RESID 8 (L): CB 40.720 40.720 40.777 -0.057 RESID 8 (L): H 8.980 8.980 7.780 1.200 RESID 9 (G): CA 43.340 43.340 45.484 -2.144 RESID 9 (G): H 8.380 8.380 7.884 0.496 RESID 10 (C): HA 4.610 4.610 4.665 -0.055 RESID 10 (C): CA 57.670 57.670 56.975 0.695 RESID 10 (C): CB 36.240 36.240 26.258 9.982 RESID 10 (C): H 7.410 7.410 7.607 -0.197 N HA C CA CB H RESID 3 (R): ----- -0.065 ----- -2.558 0.645 0.279 RESID 4 (L): ----- -0.144 ----- -2.338 0.625 0.029 RESID 5 (A): ----- -0.167 ----- -3.618 -0.381 -0.544 RESID 6 (C): ----- 0.628 ----- -5.489 14.759 -0.201 RESID 7 (G): ----- ----- ----- -2.648 ----- 0.663 RESID 8 (L): ----- -0.318 ----- 2.054 -0.057 1.200 RESID 9 (G): ----- ----- ----- -2.144 ----- 0.496 RESID 10 (C): ----- -0.055 ----- 0.695 9.982 -0.197 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 11 Average Difference: -0.044 +/- 0.322 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.889 ppm Count: 9 Average Difference: 1.994 +/- 2.218 ppm DATA CS_STAT_INFO CB RMS: 8.610 ppm Count: 7 Average Difference: -5.676 +/- 6.993 ppm DATA CS_STAT_INFO HN RMS: 0.538 ppm Count: 9 Average Difference: -0.210 +/- 0.526 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.730 4.730 4.864 -0.134 RESID 2 (C): CA 56.430 56.430 58.539 -2.109 RESID 2 (C): CB 45.090 45.090 30.940 14.150 RESID 2 (C): H 8.810 8.810 8.591 0.219 RESID 3 (R): HA 4.400 4.400 4.439 -0.039 RESID 3 (R): CA 55.150 55.150 58.135 -2.985 RESID 3 (R): CB 30.390 30.390 30.291 0.099 RESID 3 (R): H 8.930 8.930 8.675 0.255 RESID 4 (L): HA 4.320 4.320 4.427 -0.107 RESID 4 (L): CA 53.810 53.810 56.349 -2.539 RESID 4 (L): CB 41.620 41.620 41.317 0.303 RESID 4 (L): H 8.000 8.000 7.989 0.011 RESID 5 (A): HA 4.168 4.168 4.336 -0.168 RESID 5 (A): CA 50.080 50.080 53.702 -3.622 RESID 5 (A): CB 16.980 16.980 17.366 -0.386 RESID 5 (A): H 7.990 7.990 8.532 -0.542 RESID 6 (C): HA 5.130 5.130 4.501 0.629 RESID 6 (C): CA 54.200 54.200 59.689 -5.489 RESID 6 (C): CB 40.850 40.850 26.089 14.761 RESID 6 (C): H 8.180 8.180 8.381 -0.201 RESID 7 (G): CA 43.320 43.320 45.923 -2.603 RESID 7 (G): H 8.350 8.350 7.681 0.669 RESID 8 (L): HA 3.990 3.990 4.314 -0.324 RESID 8 (L): CA 56.410 56.410 54.293 2.117 RESID 8 (L): CB 40.720 40.720 40.633 0.087 RESID 8 (L): H 8.980 8.980 7.781 1.199 RESID 9 (G): CA 43.340 43.340 45.497 -2.157 RESID 9 (G): H 8.380 8.380 7.905 0.475 RESID 10 (C): HA 4.610 4.610 4.665 -0.055 RESID 10 (C): CA 57.670 57.670 56.979 0.691 RESID 10 (C): CB 36.240 36.240 26.261 9.979 RESID 10 (C): H 7.410 7.410 7.606 -0.196 N HA C CA CB H RESID 3 (R): ----- -0.039 ----- -2.985 0.099 0.255 RESID 4 (L): ----- -0.107 ----- -2.539 0.303 0.011 RESID 5 (A): ----- -0.168 ----- -3.622 -0.386 -0.542 RESID 6 (C): ----- 0.629 ----- -5.489 14.761 -0.201 RESID 7 (G): ----- ----- ----- -2.603 ----- 0.669 RESID 8 (L): ----- -0.324 ----- 2.117 0.087 1.199 RESID 9 (G): ----- ----- ----- -2.157 ----- 0.475 RESID 10 (C): ----- -0.055 ----- 0.691 9.979 -0.196 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 11 Average Difference: -0.054 +/- 0.316 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.971 ppm Count: 9 Average Difference: 2.077 +/- 2.253 ppm DATA CS_STAT_INFO CB RMS: 8.602 ppm Count: 7 Average Difference: -5.570 +/- 7.080 ppm DATA CS_STAT_INFO HN RMS: 0.537 ppm Count: 9 Average Difference: -0.210 +/- 0.524 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.730 4.730 4.856 -0.126 RESID 2 (C): CA 56.430 56.430 58.188 -1.758 RESID 2 (C): CB 45.090 45.090 30.995 14.095 RESID 2 (C): H 8.810 8.810 8.604 0.206 RESID 3 (R): HA 4.400 4.400 4.419 -0.019 RESID 3 (R): CA 55.150 55.150 58.102 -2.952 RESID 3 (R): CB 30.390 30.390 30.643 -0.253 RESID 3 (R): H 8.930 8.930 8.673 0.257 RESID 4 (L): HA 4.320 4.320 4.448 -0.128 RESID 4 (L): CA 53.810 53.810 56.413 -2.603 RESID 4 (L): CB 41.620 41.620 41.175 0.445 RESID 4 (L): H 8.000 8.000 7.973 0.027 RESID 5 (A): HA 4.168 4.168 4.336 -0.168 RESID 5 (A): CA 50.080 50.080 53.696 -3.616 RESID 5 (A): CB 16.980 16.980 17.368 -0.388 RESID 5 (A): H 7.990 7.990 8.533 -0.543 RESID 6 (C): HA 5.130 5.130 4.501 0.629 RESID 6 (C): CA 54.200 54.200 59.684 -5.484 RESID 6 (C): CB 40.850 40.850 26.091 14.759 RESID 6 (C): H 8.180 8.180 8.380 -0.200 RESID 7 (G): CA 43.320 43.320 45.878 -2.558 RESID 7 (G): H 8.350 8.350 7.680 0.670 RESID 8 (L): HA 3.990 3.990 4.323 -0.333 RESID 8 (L): CA 56.410 56.410 54.207 2.203 RESID 8 (L): CB 40.720 40.720 40.419 0.301 RESID 8 (L): H 8.980 8.980 7.785 1.195 RESID 9 (G): CA 43.340 43.340 45.546 -2.206 RESID 9 (G): H 8.380 8.380 7.923 0.457 RESID 10 (C): HA 4.610 4.610 4.665 -0.055 RESID 10 (C): CA 57.670 57.670 56.977 0.693 RESID 10 (C): CB 36.240 36.240 26.261 9.979 RESID 10 (C): H 7.410 7.410 7.607 -0.197 N HA C CA CB H RESID 3 (R): ----- -0.019 ----- -2.952 -0.253 0.257 RESID 4 (L): ----- -0.128 ----- -2.603 0.445 0.027 RESID 5 (A): ----- -0.168 ----- -3.616 -0.388 -0.543 RESID 6 (C): ----- 0.629 ----- -5.484 14.759 -0.200 RESID 7 (G): ----- ----- ----- -2.558 ----- 0.670 RESID 8 (L): ----- -0.333 ----- 2.203 0.301 1.195 RESID 9 (G): ----- ----- ----- -2.206 ----- 0.457 RESID 10 (C): ----- -0.055 ----- 0.693 9.979 -0.197 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 11 Average Difference: -0.054 +/- 0.318 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.953 ppm Count: 9 Average Difference: 2.031 +/- 2.273 ppm DATA CS_STAT_INFO CB RMS: 8.591 ppm Count: 7 Average Difference: -5.563 +/- 7.071 ppm DATA CS_STAT_INFO HN RMS: 0.534 ppm Count: 9 Average Difference: -0.208 +/- 0.522 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.730 4.730 4.852 -0.122 RESID 2 (C): CA 56.430 56.430 58.146 -1.716 RESID 2 (C): CB 45.090 45.090 31.070 14.020 RESID 2 (C): H 8.810 8.810 8.593 0.217 RESID 3 (R): HA 4.400 4.400 4.435 -0.035 RESID 3 (R): CA 55.150 55.150 58.099 -2.949 RESID 3 (R): CB 30.390 30.390 30.523 -0.133 RESID 3 (R): H 8.930 8.930 8.668 0.262 RESID 4 (L): HA 4.320 4.320 4.454 -0.134 RESID 4 (L): CA 53.810 53.810 56.383 -2.573 RESID 4 (L): CB 41.620 41.620 41.150 0.470 RESID 4 (L): H 8.000 8.000 7.975 0.025 RESID 5 (A): HA 4.168 4.168 4.337 -0.169 RESID 5 (A): CA 50.080 50.080 53.702 -3.622 RESID 5 (A): CB 16.980 16.980 17.358 -0.378 RESID 5 (A): H 7.990 7.990 8.533 -0.543 RESID 6 (C): HA 5.130 5.130 4.502 0.628 RESID 6 (C): CA 54.200 54.200 59.688 -5.488 RESID 6 (C): CB 40.850 40.850 26.088 14.762 RESID 6 (C): H 8.180 8.180 8.381 -0.201 RESID 7 (G): CA 43.320 43.320 46.039 -2.719 RESID 7 (G): H 8.350 8.350 7.709 0.641 RESID 8 (L): HA 3.990 3.990 4.323 -0.333 RESID 8 (L): CA 56.410 56.410 54.183 2.227 RESID 8 (L): CB 40.720 40.720 40.593 0.127 RESID 8 (L): H 8.980 8.980 7.775 1.205 RESID 9 (G): CA 43.340 43.340 45.505 -2.165 RESID 9 (G): H 8.380 8.380 7.866 0.514 RESID 10 (C): HA 4.610 4.610 4.665 -0.055 RESID 10 (C): CA 57.670 57.670 56.978 0.692 RESID 10 (C): CB 36.240 36.240 26.263 9.977 RESID 10 (C): H 7.410 7.410 7.606 -0.196 N HA C CA CB H RESID 3 (R): ----- -0.035 ----- -2.949 -0.133 0.262 RESID 4 (L): ----- -0.134 ----- -2.573 0.470 0.025 RESID 5 (A): ----- -0.169 ----- -3.622 -0.378 -0.543 RESID 6 (C): ----- 0.628 ----- -5.488 14.762 -0.201 RESID 7 (G): ----- ----- ----- -2.719 ----- 0.641 RESID 8 (L): ----- -0.333 ----- 2.227 0.127 1.205 RESID 9 (G): ----- ----- ----- -2.165 ----- 0.514 RESID 10 (C): ----- -0.055 ----- 0.692 9.977 -0.196 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 11 Average Difference: -0.051 +/- 0.318 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.963 ppm Count: 9 Average Difference: 2.035 +/- 2.285 ppm DATA CS_STAT_INFO CB RMS: 8.573 ppm Count: 7 Average Difference: -5.549 +/- 7.058 ppm DATA CS_STAT_INFO HN RMS: 0.539 ppm Count: 9 Average Difference: -0.214 +/- 0.525 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.730 4.730 4.852 -0.122 RESID 2 (C): CA 56.430 56.430 58.131 -1.701 RESID 2 (C): CB 45.090 45.090 31.086 14.004 RESID 2 (C): H 8.810 8.810 8.594 0.216 RESID 3 (R): HA 4.400 4.400 4.439 -0.039 RESID 3 (R): CA 55.150 55.150 58.032 -2.882 RESID 3 (R): CB 30.390 30.390 30.404 -0.014 RESID 3 (R): H 8.930 8.930 8.665 0.265 RESID 4 (L): HA 4.320 4.320 4.460 -0.140 RESID 4 (L): CA 53.810 53.810 56.309 -2.499 RESID 4 (L): CB 41.620 41.620 41.084 0.536 RESID 4 (L): H 8.000 8.000 7.973 0.027 RESID 5 (A): HA 4.168 4.168 4.336 -0.168 RESID 5 (A): CA 50.080 50.080 53.698 -3.618 RESID 5 (A): CB 16.980 16.980 17.365 -0.385 RESID 5 (A): H 7.990 7.990 8.534 -0.544 RESID 6 (C): HA 5.130 5.130 4.501 0.629 RESID 6 (C): CA 54.200 54.200 59.684 -5.484 RESID 6 (C): CB 40.850 40.850 26.091 14.759 RESID 6 (C): H 8.180 8.180 8.380 -0.200 RESID 7 (G): CA 43.320 43.320 45.881 -2.561 RESID 7 (G): H 8.350 8.350 7.675 0.675 RESID 8 (L): HA 3.990 3.990 4.312 -0.322 RESID 8 (L): CA 56.410 56.410 54.232 2.178 RESID 8 (L): CB 40.720 40.720 40.618 0.102 RESID 8 (L): H 8.980 8.980 7.792 1.188 RESID 9 (G): CA 43.340 43.340 45.533 -2.193 RESID 9 (G): H 8.380 8.380 7.906 0.474 RESID 10 (C): HA 4.610 4.610 4.665 -0.055 RESID 10 (C): CA 57.670 57.670 56.976 0.694 RESID 10 (C): CB 36.240 36.240 26.260 9.980 RESID 10 (C): H 7.410 7.410 7.606 -0.196 N HA C CA CB H RESID 3 (R): ----- -0.039 ----- -2.882 -0.014 0.265 RESID 4 (L): ----- -0.140 ----- -2.499 0.536 0.027 RESID 5 (A): ----- -0.168 ----- -3.618 -0.385 -0.544 RESID 6 (C): ----- 0.629 ----- -5.484 14.759 -0.200 RESID 7 (G): ----- ----- ----- -2.561 ----- 0.675 RESID 8 (L): ----- -0.322 ----- 2.178 0.102 1.188 RESID 9 (G): ----- ----- ----- -2.193 ----- 0.474 RESID 10 (C): ----- -0.055 ----- 0.694 9.980 -0.196 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 11 Average Difference: -0.052 +/- 0.317 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.929 ppm Count: 9 Average Difference: 2.007 +/- 2.262 ppm DATA CS_STAT_INFO CB RMS: 8.569 ppm Count: 7 Average Difference: -5.569 +/- 7.034 ppm DATA CS_STAT_INFO HN RMS: 0.536 ppm Count: 9 Average Difference: -0.212 +/- 0.522 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.730 4.730 4.864 -0.134 RESID 2 (C): CA 56.430 56.430 58.535 -2.105 RESID 2 (C): CB 45.090 45.090 30.935 14.155 RESID 2 (C): H 8.810 8.810 8.596 0.214 RESID 3 (R): HA 4.400 4.400 4.432 -0.032 RESID 3 (R): CA 55.150 55.150 58.166 -3.016 RESID 3 (R): CB 30.390 30.390 30.330 0.060 RESID 3 (R): H 8.930 8.930 8.676 0.254 RESID 4 (L): HA 4.320 4.320 4.427 -0.107 RESID 4 (L): CA 53.810 53.810 56.347 -2.537 RESID 4 (L): CB 41.620 41.620 41.324 0.296 RESID 4 (L): H 8.000 8.000 7.989 0.011 RESID 5 (A): HA 4.168 4.168 4.336 -0.168 RESID 5 (A): CA 50.080 50.080 53.701 -3.621 RESID 5 (A): CB 16.980 16.980 17.366 -0.386 RESID 5 (A): H 7.990 7.990 8.531 -0.541 RESID 6 (C): HA 5.130 5.130 4.501 0.629 RESID 6 (C): CA 54.200 54.200 59.693 -5.493 RESID 6 (C): CB 40.850 40.850 26.088 14.762 RESID 6 (C): H 8.180 8.180 8.381 -0.201 RESID 7 (G): CA 43.320 43.320 46.045 -2.725 RESID 7 (G): H 8.350 8.350 7.711 0.639 RESID 8 (L): HA 3.990 3.990 4.325 -0.335 RESID 8 (L): CA 56.410 56.410 54.136 2.274 RESID 8 (L): CB 40.720 40.720 40.572 0.148 RESID 8 (L): H 8.980 8.980 7.776 1.204 RESID 9 (G): CA 43.340 43.340 45.512 -2.172 RESID 9 (G): H 8.380 8.380 7.862 0.518 RESID 10 (C): HA 4.610 4.610 4.665 -0.055 RESID 10 (C): CA 57.670 57.670 56.978 0.692 RESID 10 (C): CB 36.240 36.240 26.259 9.982 RESID 10 (C): H 7.410 7.410 7.606 -0.196 N HA C CA CB H RESID 3 (R): ----- -0.032 ----- -3.016 0.060 0.254 RESID 4 (L): ----- -0.107 ----- -2.537 0.296 0.011 RESID 5 (A): ----- -0.168 ----- -3.621 -0.386 -0.541 RESID 6 (C): ----- 0.629 ----- -5.493 14.762 -0.201 RESID 7 (G): ----- ----- ----- -2.725 ----- 0.639 RESID 8 (L): ----- -0.335 ----- 2.274 0.148 1.204 RESID 9 (G): ----- ----- ----- -2.172 ----- 0.518 RESID 10 (C): ----- -0.055 ----- 0.692 9.982 -0.196 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 11 Average Difference: -0.053 +/- 0.317 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.001 ppm Count: 9 Average Difference: 2.078 +/- 2.296 ppm DATA CS_STAT_INFO CB RMS: 8.604 ppm Count: 7 Average Difference: -5.574 +/- 7.079 ppm DATA CS_STAT_INFO HN RMS: 0.538 ppm Count: 9 Average Difference: -0.211 +/- 0.525 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.730 4.730 4.858 -0.128 RESID 2 (C): CA 56.430 56.430 58.210 -1.780 RESID 2 (C): CB 45.090 45.090 30.978 14.112 RESID 2 (C): H 8.810 8.810 8.607 0.203 RESID 3 (R): HA 4.400 4.400 4.416 -0.016 RESID 3 (R): CA 55.150 55.150 58.089 -2.939 RESID 3 (R): CB 30.390 30.390 30.659 -0.269 RESID 3 (R): H 8.930 8.930 8.674 0.256 RESID 4 (L): HA 4.320 4.320 4.444 -0.123 RESID 4 (L): CA 53.810 53.810 56.448 -2.638 RESID 4 (L): CB 41.620 41.620 41.229 0.391 RESID 4 (L): H 8.000 8.000 7.977 0.023 RESID 5 (A): HA 4.168 4.168 4.335 -0.167 RESID 5 (A): CA 50.080 50.080 53.693 -3.613 RESID 5 (A): CB 16.980 16.980 17.365 -0.385 RESID 5 (A): H 7.990 7.990 8.536 -0.546 RESID 6 (C): HA 5.130 5.130 4.501 0.629 RESID 6 (C): CA 54.200 54.200 59.683 -5.483 RESID 6 (C): CB 40.850 40.850 26.091 14.759 RESID 6 (C): H 8.180 8.180 8.381 -0.201 RESID 7 (G): CA 43.320 43.320 45.872 -2.552 RESID 7 (G): H 8.350 8.350 7.672 0.678 RESID 8 (L): HA 3.990 3.990 4.309 -0.319 RESID 8 (L): CA 56.410 56.410 54.224 2.186 RESID 8 (L): CB 40.720 40.720 40.660 0.061 RESID 8 (L): H 8.980 8.980 7.795 1.185 RESID 9 (G): CA 43.340 43.340 45.543 -2.203 RESID 9 (G): H 8.380 8.380 7.901 0.479 RESID 10 (C): HA 4.610 4.610 4.665 -0.055 RESID 10 (C): CA 57.670 57.670 56.978 0.692 RESID 10 (C): CB 36.240 36.240 26.262 9.978 RESID 10 (C): H 7.410 7.410 7.606 -0.196 N HA C CA CB H RESID 3 (R): ----- -0.016 ----- -2.939 -0.269 0.256 RESID 4 (L): ----- -0.123 ----- -2.638 0.391 0.023 RESID 5 (A): ----- -0.167 ----- -3.613 -0.385 -0.546 RESID 6 (C): ----- 0.629 ----- -5.483 14.759 -0.201 RESID 7 (G): ----- ----- ----- -2.552 ----- 0.678 RESID 8 (L): ----- -0.319 ----- 2.186 0.061 1.185 RESID 9 (G): ----- ----- ----- -2.203 ----- 0.479 RESID 10 (C): ----- -0.055 ----- 0.692 9.978 -0.196 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 11 Average Difference: -0.055 +/- 0.316 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.953 ppm Count: 9 Average Difference: 2.037 +/- 2.269 ppm DATA CS_STAT_INFO CB RMS: 8.593 ppm Count: 7 Average Difference: -5.521 +/- 7.113 ppm DATA CS_STAT_INFO HN RMS: 0.535 ppm Count: 9 Average Difference: -0.209 +/- 0.522 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.730 4.730 4.852 -0.122 RESID 2 (C): CA 56.430 56.430 58.137 -1.707 RESID 2 (C): CB 45.090 45.090 31.084 14.006 RESID 2 (C): H 8.810 8.810 8.593 0.217 RESID 3 (R): HA 4.400 4.400 4.439 -0.039 RESID 3 (R): CA 55.150 55.150 58.057 -2.908 RESID 3 (R): CB 30.390 30.390 30.438 -0.048 RESID 3 (R): H 8.930 8.930 8.664 0.266 RESID 4 (L): HA 4.320 4.320 4.458 -0.138 RESID 4 (L): CA 53.810 53.810 56.324 -2.514 RESID 4 (L): CB 41.620 41.620 41.087 0.533 RESID 4 (L): H 8.000 8.000 7.972 0.028 RESID 5 (A): HA 4.168 4.168 4.336 -0.168 RESID 5 (A): CA 50.080 50.080 53.706 -3.626 RESID 5 (A): CB 16.980 16.980 17.360 -0.380 RESID 5 (A): H 7.990 7.990 8.532 -0.542 RESID 6 (C): HA 5.130 5.130 4.502 0.628 RESID 6 (C): CA 54.200 54.200 59.694 -5.494 RESID 6 (C): CB 40.850 40.850 26.087 14.763 RESID 6 (C): H 8.180 8.180 8.381 -0.201 RESID 7 (G): CA 43.320 43.320 46.029 -2.708 RESID 7 (G): H 8.350 8.350 7.705 0.645 RESID 8 (L): HA 3.990 3.990 4.322 -0.332 RESID 8 (L): CA 56.410 56.410 54.267 2.143 RESID 8 (L): CB 40.720 40.720 40.592 0.128 RESID 8 (L): H 8.980 8.980 7.773 1.207 RESID 9 (G): CA 43.340 43.340 45.493 -2.154 RESID 9 (G): H 8.380 8.380 7.876 0.504 RESID 10 (C): HA 4.610 4.610 4.665 -0.055 RESID 10 (C): CA 57.670 57.670 56.978 0.692 RESID 10 (C): CB 36.240 36.240 26.262 9.978 RESID 10 (C): H 7.410 7.410 7.607 -0.197 N HA C CA CB H RESID 3 (R): ----- -0.039 ----- -2.908 -0.048 0.266 RESID 4 (L): ----- -0.138 ----- -2.514 0.533 0.028 RESID 5 (A): ----- -0.168 ----- -3.626 -0.380 -0.542 RESID 6 (C): ----- 0.628 ----- -5.494 14.763 -0.201 RESID 7 (G): ----- ----- ----- -2.708 ----- 0.645 RESID 8 (L): ----- -0.332 ----- 2.143 0.128 1.207 RESID 9 (G): ----- ----- ----- -2.154 ----- 0.504 RESID 10 (C): ----- -0.055 ----- 0.692 9.978 -0.197 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 11 Average Difference: -0.051 +/- 0.318 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.945 ppm Count: 9 Average Difference: 2.031 +/- 2.263 ppm DATA CS_STAT_INFO CB RMS: 8.570 ppm Count: 7 Average Difference: -5.569 +/- 7.036 ppm DATA CS_STAT_INFO HN RMS: 0.539 ppm Count: 9 Average Difference: -0.214 +/- 0.525 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.730 4.730 4.865 -0.135 RESID 2 (C): CA 56.430 56.430 58.535 -2.105 RESID 2 (C): CB 45.090 45.090 30.932 14.158 RESID 2 (C): H 8.810 8.810 8.597 0.213 RESID 3 (R): HA 4.400 4.400 4.431 -0.031 RESID 3 (R): CA 55.150 55.150 58.167 -3.018 RESID 3 (R): CB 30.390 30.390 30.355 0.035 RESID 3 (R): H 8.930 8.930 8.676 0.254 RESID 4 (L): HA 4.320 4.320 4.424 -0.104 RESID 4 (L): CA 53.810 53.810 56.402 -2.592 RESID 4 (L): CB 41.620 41.620 41.377 0.243 RESID 4 (L): H 8.000 8.000 7.994 0.006 RESID 5 (A): HA 4.168 4.168 4.336 -0.168 RESID 5 (A): CA 50.080 50.080 53.696 -3.615 RESID 5 (A): CB 16.980 16.980 17.360 -0.381 RESID 5 (A): H 7.990 7.990 8.535 -0.545 RESID 6 (C): HA 5.130 5.130 4.501 0.629 RESID 6 (C): CA 54.200 54.200 59.689 -5.489 RESID 6 (C): CB 40.850 40.850 26.091 14.759 RESID 6 (C): H 8.180 8.180 8.381 -0.201 RESID 7 (G): CA 43.320 43.320 45.879 -2.559 RESID 7 (G): H 8.350 8.350 7.674 0.676 RESID 8 (L): HA 3.990 3.990 4.311 -0.321 RESID 8 (L): CA 56.410 56.410 54.233 2.177 RESID 8 (L): CB 40.720 40.720 40.648 0.072 RESID 8 (L): H 8.980 8.980 7.792 1.188 RESID 9 (G): CA 43.340 43.340 45.533 -2.193 RESID 9 (G): H 8.380 8.380 7.904 0.476 RESID 10 (C): HA 4.610 4.610 4.665 -0.055 RESID 10 (C): CA 57.670 57.670 56.978 0.692 RESID 10 (C): CB 36.240 36.240 26.260 9.980 RESID 10 (C): H 7.410 7.410 7.607 -0.197 N HA C CA CB H RESID 3 (R): ----- -0.031 ----- -3.018 0.035 0.254 RESID 4 (L): ----- -0.104 ----- -2.592 0.243 0.006 RESID 5 (A): ----- -0.168 ----- -3.615 -0.381 -0.545 RESID 6 (C): ----- 0.629 ----- -5.489 14.759 -0.201 RESID 7 (G): ----- ----- ----- -2.559 ----- 0.676 RESID 8 (L): ----- -0.321 ----- 2.177 0.072 1.188 RESID 9 (G): ----- ----- ----- -2.193 ----- 0.476 RESID 10 (C): ----- -0.055 ----- 0.692 9.980 -0.197 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 11 Average Difference: -0.055 +/- 0.315 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.982 ppm Count: 9 Average Difference: 2.078 +/- 2.268 ppm DATA CS_STAT_INFO CB RMS: 8.603 ppm Count: 7 Average Difference: -5.552 +/- 7.098 ppm DATA CS_STAT_INFO HN RMS: 0.536 ppm Count: 9 Average Difference: -0.208 +/- 0.524 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.730 4.730 4.852 -0.122 RESID 2 (C): CA 56.430 56.430 58.144 -1.714 RESID 2 (C): CB 45.090 45.090 31.041 14.050 RESID 2 (C): H 8.810 8.810 8.599 0.211 RESID 3 (R): HA 4.400 4.400 4.428 -0.028 RESID 3 (R): CA 55.150 55.150 58.079 -2.929 RESID 3 (R): CB 30.390 30.390 30.538 -0.148 RESID 3 (R): H 8.930 8.930 8.668 0.262 RESID 4 (L): HA 4.320 4.320 4.453 -0.133 RESID 4 (L): CA 53.810 53.810 56.395 -2.586 RESID 4 (L): CB 41.620 41.620 41.183 0.437 RESID 4 (L): H 8.000 8.000 7.975 0.025 RESID 5 (A): HA 4.168 4.168 4.336 -0.168 RESID 5 (A): CA 50.080 50.080 53.703 -3.623 RESID 5 (A): CB 16.980 16.980 17.354 -0.374 RESID 5 (A): H 7.990 7.990 8.534 -0.544 RESID 6 (C): HA 5.130 5.130 4.502 0.628 RESID 6 (C): CA 54.200 54.200 59.688 -5.488 RESID 6 (C): CB 40.850 40.850 26.087 14.763 RESID 6 (C): H 8.180 8.180 8.381 -0.201 RESID 7 (G): CA 43.320 43.320 46.043 -2.723 RESID 7 (G): H 8.350 8.350 7.710 0.640 RESID 8 (L): HA 3.990 3.990 4.325 -0.335 RESID 8 (L): CA 56.410 56.410 54.165 2.245 RESID 8 (L): CB 40.720 40.720 40.552 0.168 RESID 8 (L): H 8.980 8.980 7.775 1.205 RESID 9 (G): CA 43.340 43.340 45.508 -2.167 RESID 9 (G): H 8.380 8.380 7.866 0.514 RESID 10 (C): HA 4.610 4.610 4.665 -0.055 RESID 10 (C): CA 57.670 57.670 56.977 0.693 RESID 10 (C): CB 36.240 36.240 26.261 9.979 RESID 10 (C): H 7.410 7.410 7.607 -0.197 N HA C CA CB H RESID 3 (R): ----- -0.028 ----- -2.929 -0.148 0.262 RESID 4 (L): ----- -0.133 ----- -2.586 0.437 0.025 RESID 5 (A): ----- -0.168 ----- -3.623 -0.374 -0.544 RESID 6 (C): ----- 0.628 ----- -5.488 14.763 -0.201 RESID 7 (G): ----- ----- ----- -2.723 ----- 0.640 RESID 8 (L): ----- -0.335 ----- 2.245 0.168 1.205 RESID 9 (G): ----- ----- ----- -2.167 ----- 0.514 RESID 10 (C): ----- -0.055 ----- 0.693 9.979 -0.197 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 11 Average Difference: -0.052 +/- 0.318 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.964 ppm Count: 9 Average Difference: 2.032 +/- 2.289 ppm DATA CS_STAT_INFO CB RMS: 8.580 ppm Count: 7 Average Difference: -5.553 +/- 7.064 ppm DATA CS_STAT_INFO HN RMS: 0.539 ppm Count: 9 Average Difference: -0.213 +/- 0.525 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.730 4.730 4.865 -0.135 RESID 2 (C): CA 56.430 56.430 58.533 -2.103 RESID 2 (C): CB 45.090 45.090 30.933 14.157 RESID 2 (C): H 8.810 8.810 8.598 0.212 RESID 3 (R): HA 4.400 4.400 4.429 -0.029 RESID 3 (R): CA 55.150 55.150 58.182 -3.032 RESID 3 (R): CB 30.390 30.390 30.360 0.030 RESID 3 (R): H 8.930 8.930 8.676 0.254 RESID 4 (L): HA 4.320 4.320 4.425 -0.105 RESID 4 (L): CA 53.810 53.810 56.372 -2.562 RESID 4 (L): CB 41.620 41.620 41.346 0.274 RESID 4 (L): H 8.000 8.000 7.991 0.009 RESID 5 (A): HA 4.168 4.168 4.335 -0.167 RESID 5 (A): CA 50.080 50.080 53.702 -3.622 RESID 5 (A): CB 16.980 16.980 17.363 -0.383 RESID 5 (A): H 7.990 7.990 8.532 -0.542 RESID 6 (C): HA 5.130 5.130 4.501 0.629 RESID 6 (C): CA 54.200 54.200 59.697 -5.497 RESID 6 (C): CB 40.850 40.850 26.089 14.761 RESID 6 (C): H 8.180 8.180 8.381 -0.201 RESID 7 (G): CA 43.320 43.320 46.046 -2.726 RESID 7 (G): H 8.350 8.350 7.710 0.640 RESID 8 (L): HA 3.990 3.990 4.324 -0.334 RESID 8 (L): CA 56.410 56.410 54.146 2.264 RESID 8 (L): CB 40.720 40.720 40.579 0.141 RESID 8 (L): H 8.980 8.980 7.777 1.203 RESID 9 (G): CA 43.340 43.340 45.511 -2.171 RESID 9 (G): H 8.380 8.380 7.863 0.517 RESID 10 (C): HA 4.610 4.610 4.665 -0.055 RESID 10 (C): CA 57.670 57.670 56.977 0.693 RESID 10 (C): CB 36.240 36.240 26.260 9.980 RESID 10 (C): H 7.410 7.410 7.607 -0.197 N HA C CA CB H RESID 3 (R): ----- -0.029 ----- -3.032 0.030 0.254 RESID 4 (L): ----- -0.105 ----- -2.562 0.274 0.009 RESID 5 (A): ----- -0.167 ----- -3.622 -0.383 -0.542 RESID 6 (C): ----- 0.629 ----- -5.497 14.761 -0.201 RESID 7 (G): ----- ----- ----- -2.726 ----- 0.640 RESID 8 (L): ----- -0.334 ----- 2.264 0.141 1.203 RESID 9 (G): ----- ----- ----- -2.171 ----- 0.517 RESID 10 (C): ----- -0.055 ----- 0.693 9.980 -0.197 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 11 Average Difference: -0.053 +/- 0.317 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.005 ppm Count: 9 Average Difference: 2.084 +/- 2.296 ppm DATA CS_STAT_INFO CB RMS: 8.604 ppm Count: 7 Average Difference: -5.566 +/- 7.086 ppm DATA CS_STAT_INFO HN RMS: 0.538 ppm Count: 9 Average Difference: -0.211 +/- 0.525 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.730 4.730 4.854 -0.124 RESID 2 (C): CA 56.430 56.430 58.159 -1.729 RESID 2 (C): CB 45.090 45.090 31.039 14.051 RESID 2 (C): H 8.810 8.810 8.596 0.214 RESID 3 (R): HA 4.400 4.400 4.429 -0.029 RESID 3 (R): CA 55.150 55.150 58.130 -2.980 RESID 3 (R): CB 30.390 30.390 30.603 -0.213 RESID 3 (R): H 8.930 8.930 8.669 0.261 RESID 4 (L): HA 4.320 4.320 4.453 -0.133 RESID 4 (L): CA 53.810 53.810 56.384 -2.574 RESID 4 (L): CB 41.620 41.620 41.119 0.501 RESID 4 (L): H 8.000 8.000 7.972 0.028 RESID 5 (A): HA 4.168 4.168 4.335 -0.167 RESID 5 (A): CA 50.080 50.080 53.702 -3.622 RESID 5 (A): CB 16.980 16.980 17.365 -0.385 RESID 5 (A): H 7.990 7.990 8.532 -0.542 RESID 6 (C): HA 5.130 5.130 4.502 0.628 RESID 6 (C): CA 54.200 54.200 59.690 -5.490 RESID 6 (C): CB 40.850 40.850 26.088 14.762 RESID 6 (C): H 8.180 8.180 8.381 -0.201 RESID 7 (G): CA 43.320 43.320 46.038 -2.718 RESID 7 (G): H 8.350 8.350 7.706 0.644 RESID 8 (L): HA 3.990 3.990 4.320 -0.330 RESID 8 (L): CA 56.410 56.410 54.225 2.185 RESID 8 (L): CB 40.720 40.720 40.623 0.097 RESID 8 (L): H 8.980 8.980 7.775 1.205 RESID 9 (G): CA 43.340 43.340 45.498 -2.158 RESID 9 (G): H 8.380 8.380 7.868 0.512 RESID 10 (C): HA 4.610 4.610 4.665 -0.055 RESID 10 (C): CA 57.670 57.670 56.980 0.690 RESID 10 (C): CB 36.240 36.240 26.263 9.977 RESID 10 (C): H 7.410 7.410 7.606 -0.196 N HA C CA CB H RESID 3 (R): ----- -0.029 ----- -2.980 -0.213 0.261 RESID 4 (L): ----- -0.133 ----- -2.574 0.501 0.028 RESID 5 (A): ----- -0.167 ----- -3.622 -0.385 -0.542 RESID 6 (C): ----- 0.628 ----- -5.490 14.762 -0.201 RESID 7 (G): ----- ----- ----- -2.718 ----- 0.644 RESID 8 (L): ----- -0.330 ----- 2.185 0.097 1.205 RESID 9 (G): ----- ----- ----- -2.158 ----- 0.512 RESID 10 (C): ----- -0.055 ----- 0.690 9.977 -0.196 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 11 Average Difference: -0.052 +/- 0.317 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.964 ppm Count: 9 Average Difference: 2.044 +/- 2.276 ppm DATA CS_STAT_INFO CB RMS: 8.580 ppm Count: 7 Average Difference: -5.541 +/- 7.076 ppm DATA CS_STAT_INFO HN RMS: 0.539 ppm Count: 9 Average Difference: -0.214 +/- 0.525 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.730 4.730 4.853 -0.123 RESID 2 (C): CA 56.430 56.430 58.135 -1.705 RESID 2 (C): CB 45.090 45.090 31.048 14.042 RESID 2 (C): H 8.810 8.810 8.600 0.210 RESID 3 (R): HA 4.400 4.400 4.429 -0.029 RESID 3 (R): CA 55.150 55.150 58.057 -2.907 RESID 3 (R): CB 30.390 30.390 30.503 -0.113 RESID 3 (R): H 8.930 8.930 8.667 0.263 RESID 4 (L): HA 4.320 4.320 4.453 -0.133 RESID 4 (L): CA 53.810 53.810 56.378 -2.568 RESID 4 (L): CB 41.620 41.620 41.169 0.451 RESID 4 (L): H 8.000 8.000 7.976 0.024 RESID 5 (A): HA 4.168 4.168 4.336 -0.168 RESID 5 (A): CA 50.080 50.080 53.698 -3.618 RESID 5 (A): CB 16.980 16.980 17.357 -0.377 RESID 5 (A): H 7.990 7.990 8.535 -0.545 RESID 6 (C): HA 5.130 5.130 4.502 0.628 RESID 6 (C): CA 54.200 54.200 59.689 -5.489 RESID 6 (C): CB 40.850 40.850 26.088 14.762 RESID 6 (C): H 8.180 8.180 8.381 -0.201 RESID 7 (G): CA 43.320 43.320 45.887 -2.567 RESID 7 (G): H 8.350 8.350 7.686 0.664 RESID 8 (L): HA 3.990 3.990 4.332 -0.342 RESID 8 (L): CA 56.410 56.410 54.191 2.219 RESID 8 (L): CB 40.720 40.720 40.336 0.384 RESID 8 (L): H 8.980 8.980 7.776 1.204 RESID 9 (G): CA 43.340 43.340 45.540 -2.200 RESID 9 (G): H 8.380 8.380 7.931 0.449 RESID 10 (C): HA 4.610 4.610 4.665 -0.055 RESID 10 (C): CA 57.670 57.670 56.976 0.694 RESID 10 (C): CB 36.240 36.240 26.263 9.977 RESID 10 (C): H 7.410 7.410 7.607 -0.197 N HA C CA CB H RESID 3 (R): ----- -0.029 ----- -2.907 -0.113 0.263 RESID 4 (L): ----- -0.133 ----- -2.568 0.451 0.024 RESID 5 (A): ----- -0.168 ----- -3.618 -0.377 -0.545 RESID 6 (C): ----- 0.628 ----- -5.489 14.762 -0.201 RESID 7 (G): ----- ----- ----- -2.567 ----- 0.664 RESID 8 (L): ----- -0.342 ----- 2.219 0.384 1.204 RESID 9 (G): ----- ----- ----- -2.200 ----- 0.449 RESID 10 (C): ----- -0.055 ----- 0.694 9.977 -0.197 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.309 ppm Count: 11 Average Difference: -0.052 +/- 0.319 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.944 ppm Count: 9 Average Difference: 2.016 +/- 2.276 ppm DATA CS_STAT_INFO CB RMS: 8.579 ppm Count: 7 Average Difference: -5.590 +/- 7.029 ppm DATA CS_STAT_INFO HN RMS: 0.536 ppm Count: 9 Average Difference: -0.208 +/- 0.523 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.730 4.730 4.945 -0.215 RESID 2 (C): CA 56.430 56.430 58.502 -2.072 RESID 2 (C): CB 45.090 45.090 30.820 14.270 RESID 2 (C): H 8.810 8.810 8.638 0.172 RESID 3 (R): HA 4.400 4.400 4.428 -0.028 RESID 3 (R): CA 55.150 55.150 58.191 -3.041 RESID 3 (R): CB 30.390 30.390 30.383 0.007 RESID 3 (R): H 8.930 8.930 8.677 0.253 RESID 4 (L): HA 4.320 4.320 4.423 -0.103 RESID 4 (L): CA 53.810 53.810 56.407 -2.598 RESID 4 (L): CB 41.620 41.620 41.385 0.235 RESID 4 (L): H 8.000 8.000 7.994 0.006 RESID 5 (A): HA 4.168 4.168 4.336 -0.168 RESID 5 (A): CA 50.080 50.080 53.696 -3.615 RESID 5 (A): CB 16.980 16.980 17.359 -0.379 RESID 5 (A): H 7.990 7.990 8.535 -0.545 RESID 6 (C): HA 5.130 5.130 4.501 0.629 RESID 6 (C): CA 54.200 54.200 59.690 -5.489 RESID 6 (C): CB 40.850 40.850 26.090 14.760 RESID 6 (C): H 8.180 8.180 8.381 -0.201 RESID 7 (G): CA 43.320 43.320 45.916 -2.596 RESID 7 (G): H 8.350 8.350 7.679 0.671 RESID 8 (L): HA 3.990 3.990 4.310 -0.320 RESID 8 (L): CA 56.410 56.410 54.288 2.122 RESID 8 (L): CB 40.720 40.720 40.701 0.019 RESID 8 (L): H 8.980 8.980 7.785 1.195 RESID 9 (G): CA 43.340 43.340 45.502 -2.162 RESID 9 (G): H 8.380 8.380 7.899 0.481 RESID 10 (C): HA 4.610 4.610 4.665 -0.055 RESID 10 (C): CA 57.670 57.670 56.977 0.693 RESID 10 (C): CB 36.240 36.240 26.261 9.979 RESID 10 (C): H 7.410 7.410 7.606 -0.196 N HA C CA CB H RESID 3 (R): ----- -0.028 ----- -3.041 0.007 0.253 RESID 4 (L): ----- -0.103 ----- -2.598 0.235 0.006 RESID 5 (A): ----- -0.168 ----- -3.615 -0.379 -0.545 RESID 6 (C): ----- 0.629 ----- -5.489 14.760 -0.201 RESID 7 (G): ----- ----- ----- -2.596 ----- 0.671 RESID 8 (L): ----- -0.320 ----- 2.122 0.019 1.195 RESID 9 (G): ----- ----- ----- -2.162 ----- 0.481 RESID 10 (C): ----- -0.055 ----- 0.693 9.979 -0.196 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 11 Average Difference: -0.048 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.979 ppm Count: 9 Average Difference: 2.084 +/- 2.258 ppm DATA CS_STAT_INFO CB RMS: 8.629 ppm Count: 7 Average Difference: -5.556 +/- 7.132 ppm DATA CS_STAT_INFO HN RMS: 0.535 ppm Count: 9 Average Difference: -0.204 +/- 0.525 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.730 4.730 4.852 -0.122 RESID 2 (C): CA 56.430 56.430 58.154 -1.724 RESID 2 (C): CB 45.090 45.090 31.059 14.031 RESID 2 (C): H 8.810 8.810 8.593 0.217 RESID 3 (R): HA 4.400 4.400 4.434 -0.034 RESID 3 (R): CA 55.150 55.150 58.131 -2.981 RESID 3 (R): CB 30.390 30.390 30.563 -0.173 RESID 3 (R): H 8.930 8.930 8.666 0.264 RESID 4 (L): HA 4.320 4.320 4.454 -0.134 RESID 4 (L): CA 53.810 53.810 56.378 -2.568 RESID 4 (L): CB 41.620 41.620 41.107 0.513 RESID 4 (L): H 8.000 8.000 7.973 0.027 RESID 5 (A): HA 4.168 4.168 4.335 -0.167 RESID 5 (A): CA 50.080 50.080 53.693 -3.613 RESID 5 (A): CB 16.980 16.980 17.363 -0.383 RESID 5 (A): H 7.990 7.990 8.535 -0.545 RESID 6 (C): HA 5.130 5.130 4.501 0.629 RESID 6 (C): CA 54.200 54.200 59.685 -5.486 RESID 6 (C): CB 40.850 40.850 26.092 14.758 RESID 6 (C): H 8.180 8.180 8.380 -0.200 RESID 7 (G): CA 43.320 43.320 45.879 -2.559 RESID 7 (G): H 8.350 8.350 7.676 0.674 RESID 8 (L): HA 3.990 3.990 4.315 -0.325 RESID 8 (L): CA 56.410 56.410 54.227 2.183 RESID 8 (L): CB 40.720 40.720 40.558 0.162 RESID 8 (L): H 8.980 8.980 7.790 1.190 RESID 9 (G): CA 43.340 43.340 45.537 -2.197 RESID 9 (G): H 8.380 8.380 7.912 0.468 RESID 10 (C): HA 4.610 4.610 4.665 -0.055 RESID 10 (C): CA 57.670 57.670 56.976 0.694 RESID 10 (C): CB 36.240 36.240 26.261 9.979 RESID 10 (C): H 7.410 7.410 7.607 -0.197 N HA C CA CB H RESID 3 (R): ----- -0.034 ----- -2.981 -0.173 0.264 RESID 4 (L): ----- -0.134 ----- -2.568 0.513 0.027 RESID 5 (A): ----- -0.167 ----- -3.613 -0.383 -0.545 RESID 6 (C): ----- 0.629 ----- -5.486 14.758 -0.200 RESID 7 (G): ----- ----- ----- -2.559 ----- 0.674 RESID 8 (L): ----- -0.325 ----- 2.183 0.162 1.190 RESID 9 (G): ----- ----- ----- -2.197 ----- 0.468 RESID 10 (C): ----- -0.055 ----- 0.694 9.979 -0.197 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 11 Average Difference: -0.053 +/- 0.317 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.948 ppm Count: 9 Average Difference: 2.028 +/- 2.270 ppm DATA CS_STAT_INFO CB RMS: 8.575 ppm Count: 7 Average Difference: -5.555 +/- 7.056 ppm DATA CS_STAT_INFO HN RMS: 0.536 ppm Count: 9 Average Difference: -0.211 +/- 0.522 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.730 4.730 4.947 -0.217 RESID 2 (C): CA 56.430 56.430 58.294 -1.864 RESID 2 (C): CB 45.090 45.090 30.869 14.222 RESID 2 (C): H 8.810 8.810 8.590 0.220 RESID 3 (R): HA 4.400 4.400 4.432 -0.032 RESID 3 (R): CA 55.150 55.150 58.173 -3.023 RESID 3 (R): CB 30.390 30.390 30.341 0.049 RESID 3 (R): H 8.930 8.930 8.675 0.255 RESID 4 (L): HA 4.320 4.320 4.424 -0.104 RESID 4 (L): CA 53.810 53.810 56.400 -2.590 RESID 4 (L): CB 41.620 41.620 41.364 0.256 RESID 4 (L): H 8.000 8.000 7.993 0.007 RESID 5 (A): HA 4.168 4.168 4.335 -0.167 RESID 5 (A): CA 50.080 50.080 53.701 -3.621 RESID 5 (A): CB 16.980 16.980 17.358 -0.378 RESID 5 (A): H 7.990 7.990 8.535 -0.545 RESID 6 (C): HA 5.130 5.130 4.502 0.628 RESID 6 (C): CA 54.200 54.200 59.685 -5.485 RESID 6 (C): CB 40.850 40.850 26.088 14.762 RESID 6 (C): H 8.180 8.180 8.381 -0.201 RESID 7 (G): CA 43.320 43.320 45.979 -2.659 RESID 7 (G): H 8.350 8.350 7.689 0.661 RESID 8 (L): HA 3.990 3.990 4.310 -0.320 RESID 8 (L): CA 56.410 56.410 54.355 2.054 RESID 8 (L): CB 40.720 40.720 40.771 -0.051 RESID 8 (L): H 8.980 8.980 7.779 1.201 RESID 9 (G): CA 43.340 43.340 45.483 -2.143 RESID 9 (G): H 8.380 8.380 7.881 0.499 RESID 10 (C): HA 4.610 4.610 4.665 -0.055 RESID 10 (C): CA 57.670 57.670 56.978 0.692 RESID 10 (C): CB 36.240 36.240 26.264 9.976 RESID 10 (C): H 7.410 7.410 7.606 -0.196 N HA C CA CB H RESID 3 (R): ----- -0.032 ----- -3.023 0.049 0.255 RESID 4 (L): ----- -0.104 ----- -2.590 0.256 0.007 RESID 5 (A): ----- -0.167 ----- -3.621 -0.378 -0.545 RESID 6 (C): ----- 0.628 ----- -5.485 14.762 -0.201 RESID 7 (G): ----- ----- ----- -2.659 ----- 0.661 RESID 8 (L): ----- -0.320 ----- 2.054 -0.051 1.201 RESID 9 (G): ----- ----- ----- -2.143 ----- 0.499 RESID 10 (C): ----- -0.055 ----- 0.692 9.976 -0.196 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 11 Average Difference: -0.047 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.961 ppm Count: 9 Average Difference: 2.071 +/- 2.244 ppm DATA CS_STAT_INFO CB RMS: 8.618 ppm Count: 7 Average Difference: -5.548 +/- 7.123 ppm DATA CS_STAT_INFO HN RMS: 0.539 ppm Count: 9 Average Difference: -0.211 +/- 0.526 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.730 4.730 4.853 -0.123 RESID 2 (C): CA 56.430 56.430 58.142 -1.712 RESID 2 (C): CB 45.090 45.090 31.045 14.045 RESID 2 (C): H 8.810 8.810 8.599 0.211 RESID 3 (R): HA 4.400 4.400 4.429 -0.029 RESID 3 (R): CA 55.150 55.150 58.087 -2.937 RESID 3 (R): CB 30.390 30.390 30.525 -0.135 RESID 3 (R): H 8.930 8.930 8.666 0.264 RESID 4 (L): HA 4.320 4.320 4.454 -0.134 RESID 4 (L): CA 53.810 53.810 56.355 -2.545 RESID 4 (L): CB 41.620 41.620 41.122 0.498 RESID 4 (L): H 8.000 8.000 7.972 0.028 RESID 5 (A): HA 4.168 4.168 4.335 -0.167 RESID 5 (A): CA 50.080 50.080 53.700 -3.620 RESID 5 (A): CB 16.980 16.980 17.360 -0.380 RESID 5 (A): H 7.990 7.990 8.534 -0.544 RESID 6 (C): HA 5.130 5.130 4.502 0.628 RESID 6 (C): CA 54.200 54.200 59.692 -5.492 RESID 6 (C): CB 40.850 40.850 26.089 14.761 RESID 6 (C): H 8.180 8.180 8.381 -0.201 RESID 7 (G): CA 43.320 43.320 46.037 -2.717 RESID 7 (G): H 8.350 8.350 7.708 0.642 RESID 8 (L): HA 3.990 3.990 4.322 -0.332 RESID 8 (L): CA 56.410 56.410 54.203 2.207 RESID 8 (L): CB 40.720 40.720 40.594 0.126 RESID 8 (L): H 8.980 8.980 7.775 1.205 RESID 9 (G): CA 43.340 43.340 45.502 -2.162 RESID 9 (G): H 8.380 8.380 7.868 0.512 RESID 10 (C): HA 4.610 4.610 4.665 -0.055 RESID 10 (C): CA 57.670 57.670 56.975 0.695 RESID 10 (C): CB 36.240 36.240 26.261 9.979 RESID 10 (C): H 7.410 7.410 7.607 -0.197 N HA C CA CB H RESID 3 (R): ----- -0.029 ----- -2.937 -0.135 0.264 RESID 4 (L): ----- -0.134 ----- -2.545 0.498 0.028 RESID 5 (A): ----- -0.167 ----- -3.620 -0.380 -0.544 RESID 6 (C): ----- 0.628 ----- -5.492 14.761 -0.201 RESID 7 (G): ----- ----- ----- -2.717 ----- 0.642 RESID 8 (L): ----- -0.332 ----- 2.207 0.126 1.205 RESID 9 (G): ----- ----- ----- -2.162 ----- 0.512 RESID 10 (C): ----- -0.055 ----- 0.695 9.979 -0.197 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 11 Average Difference: -0.052 +/- 0.318 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.957 ppm Count: 9 Average Difference: 2.031 +/- 2.280 ppm DATA CS_STAT_INFO CB RMS: 8.579 ppm Count: 7 Average Difference: -5.556 +/- 7.060 ppm DATA CS_STAT_INFO HN RMS: 0.539 ppm Count: 9 Average Difference: -0.213 +/- 0.525 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.730 4.730 4.853 -0.123 RESID 2 (C): CA 56.430 56.430 58.163 -1.733 RESID 2 (C): CB 45.090 45.090 31.097 13.993 RESID 2 (C): H 8.810 8.810 8.586 0.224 RESID 3 (R): HA 4.400 4.400 4.444 -0.044 RESID 3 (R): CA 55.150 55.150 58.115 -2.965 RESID 3 (R): CB 30.390 30.390 30.489 -0.099 RESID 3 (R): H 8.930 8.930 8.661 0.269 RESID 4 (L): HA 4.320 4.320 4.454 -0.134 RESID 4 (L): CA 53.810 53.810 56.370 -2.560 RESID 4 (L): CB 41.620 41.620 41.105 0.515 RESID 4 (L): H 8.000 8.000 7.974 0.026 RESID 5 (A): HA 4.168 4.168 4.335 -0.167 RESID 5 (A): CA 50.080 50.080 53.698 -3.618 RESID 5 (A): CB 16.980 16.980 17.358 -0.378 RESID 5 (A): H 7.990 7.990 8.535 -0.545 RESID 6 (C): HA 5.130 5.130 4.502 0.628 RESID 6 (C): CA 54.200 54.200 59.690 -5.489 RESID 6 (C): CB 40.850 40.850 26.089 14.761 RESID 6 (C): H 8.180 8.180 8.381 -0.201 RESID 7 (G): CA 43.320 43.320 45.885 -2.565 RESID 7 (G): H 8.350 8.350 7.688 0.662 RESID 8 (L): HA 3.990 3.990 4.338 -0.348 RESID 8 (L): CA 56.410 56.410 54.172 2.239 RESID 8 (L): CB 40.720 40.720 40.272 0.448 RESID 8 (L): H 8.980 8.980 7.773 1.207 RESID 9 (G): CA 43.340 43.340 45.548 -2.208 RESID 9 (G): H 8.380 8.380 7.936 0.444 RESID 10 (C): HA 4.610 4.610 4.665 -0.055 RESID 10 (C): CA 57.670 57.670 56.975 0.695 RESID 10 (C): CB 36.240 36.240 26.260 9.980 RESID 10 (C): H 7.410 7.410 7.606 -0.196 N HA C CA CB H RESID 3 (R): ----- -0.044 ----- -2.965 -0.099 0.269 RESID 4 (L): ----- -0.134 ----- -2.560 0.515 0.026 RESID 5 (A): ----- -0.167 ----- -3.618 -0.378 -0.545 RESID 6 (C): ----- 0.628 ----- -5.489 14.761 -0.201 RESID 7 (G): ----- ----- ----- -2.565 ----- 0.662 RESID 8 (L): ----- -0.348 ----- 2.239 0.448 1.207 RESID 9 (G): ----- ----- ----- -2.208 ----- 0.444 RESID 10 (C): ----- -0.055 ----- 0.695 9.980 -0.196 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 11 Average Difference: -0.050 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.954 ppm Count: 9 Average Difference: 2.023 +/- 2.283 ppm DATA CS_STAT_INFO CB RMS: 8.568 ppm Count: 7 Average Difference: -5.603 +/- 7.002 ppm DATA CS_STAT_INFO HN RMS: 0.536 ppm Count: 9 Average Difference: -0.210 +/- 0.524 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.730 4.730 4.856 -0.126 RESID 2 (C): CA 56.430 56.430 58.100 -1.670 RESID 2 (C): CB 45.090 45.090 31.078 14.012 RESID 2 (C): H 8.810 8.810 8.600 0.210 RESID 3 (R): HA 4.400 4.400 4.448 -0.048 RESID 3 (R): CA 55.150 55.150 57.995 -2.845 RESID 3 (R): CB 30.390 30.390 30.309 0.081 RESID 3 (R): H 8.930 8.930 8.707 0.223 RESID 4 (L): HA 4.320 4.320 4.465 -0.145 RESID 4 (L): CA 53.810 53.810 56.323 -2.513 RESID 4 (L): CB 41.620 41.620 41.573 0.047 RESID 4 (L): H 8.000 8.000 7.857 0.143 RESID 5 (A): HA 4.168 4.168 4.361 -0.193 RESID 5 (A): CA 50.080 50.080 53.681 -3.601 RESID 5 (A): CB 16.980 16.980 17.388 -0.408 RESID 5 (A): H 7.990 7.990 8.487 -0.497 RESID 6 (C): HA 5.130 5.130 4.502 0.628 RESID 6 (C): CA 54.200 54.200 59.693 -5.492 RESID 6 (C): CB 40.850 40.850 26.090 14.760 RESID 6 (C): H 8.180 8.180 8.381 -0.201 RESID 7 (G): CA 43.320 43.320 45.962 -2.642 RESID 7 (G): H 8.350 8.350 7.687 0.663 RESID 8 (L): HA 3.990 3.990 4.314 -0.324 RESID 8 (L): CA 56.410 56.410 54.352 2.058 RESID 8 (L): CB 40.720 40.720 40.656 0.064 RESID 8 (L): H 8.980 8.980 7.776 1.204 RESID 9 (G): CA 43.340 43.340 45.482 -2.142 RESID 9 (G): H 8.380 8.380 7.898 0.482 RESID 10 (C): HA 4.610 4.610 4.665 -0.055 RESID 10 (C): CA 57.670 57.670 56.980 0.690 RESID 10 (C): CB 36.240 36.240 26.264 9.976 RESID 10 (C): H 7.410 7.410 7.607 -0.197 N HA C CA CB H RESID 3 (R): ----- -0.048 ----- -2.845 0.081 0.223 RESID 4 (L): ----- -0.145 ----- -2.513 0.047 0.143 RESID 5 (A): ----- -0.193 ----- -3.601 -0.408 -0.497 RESID 6 (C): ----- 0.628 ----- -5.492 14.760 -0.201 RESID 7 (G): ----- ----- ----- -2.642 ----- 0.663 RESID 8 (L): ----- -0.324 ----- 2.058 0.064 1.204 RESID 9 (G): ----- ----- ----- -2.142 ----- 0.482 RESID 10 (C): ----- -0.055 ----- 0.690 9.976 -0.197 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.309 ppm Count: 11 Average Difference: -0.048 +/- 0.320 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.918 ppm Count: 9 Average Difference: 2.017 +/- 2.236 ppm DATA CS_STAT_INFO CB RMS: 8.568 ppm Count: 7 Average Difference: -5.505 +/- 7.092 ppm DATA CS_STAT_INFO HN RMS: 0.533 ppm Count: 9 Average Difference: -0.226 +/- 0.513 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.730 4.730 4.852 -0.122 RESID 2 (C): CA 56.430 56.430 58.138 -1.708 RESID 2 (C): CB 45.090 45.090 31.057 14.033 RESID 2 (C): H 8.810 8.810 8.596 0.214 RESID 3 (R): HA 4.400 4.400 4.450 -0.050 RESID 3 (R): CA 55.150 55.150 58.105 -2.955 RESID 3 (R): CB 30.390 30.390 30.475 -0.085 RESID 3 (R): H 8.930 8.930 8.708 0.222 RESID 4 (L): HA 4.320 4.320 4.450 -0.130 RESID 4 (L): CA 53.810 53.810 56.375 -2.565 RESID 4 (L): CB 41.620 41.620 41.670 -0.050 RESID 4 (L): H 8.000 8.000 7.870 0.130 RESID 5 (A): HA 4.168 4.168 4.360 -0.192 RESID 5 (A): CA 50.080 50.080 53.685 -3.606 RESID 5 (A): CB 16.980 16.980 17.391 -0.411 RESID 5 (A): H 7.990 7.990 8.489 -0.499 RESID 6 (C): HA 5.130 5.130 4.502 0.628 RESID 6 (C): CA 54.200 54.200 59.685 -5.485 RESID 6 (C): CB 40.850 40.850 26.088 14.762 RESID 6 (C): H 8.180 8.180 8.381 -0.201 RESID 7 (G): CA 43.320 43.320 46.018 -2.698 RESID 7 (G): H 8.350 8.350 7.700 0.650 RESID 8 (L): HA 3.990 3.990 4.315 -0.325 RESID 8 (L): CA 56.410 56.410 54.296 2.114 RESID 8 (L): CB 40.720 40.720 40.696 0.024 RESID 8 (L): H 8.980 8.980 7.776 1.204 RESID 9 (G): CA 43.340 43.340 45.491 -2.151 RESID 9 (G): H 8.380 8.380 7.873 0.507 RESID 10 (C): HA 4.610 4.610 4.665 -0.055 RESID 10 (C): CA 57.670 57.670 56.976 0.694 RESID 10 (C): CB 36.240 36.240 26.259 9.981 RESID 10 (C): H 7.410 7.410 7.606 -0.196 N HA C CA CB H RESID 3 (R): ----- -0.050 ----- -2.955 -0.085 0.222 RESID 4 (L): ----- -0.130 ----- -2.565 -0.050 0.130 RESID 5 (A): ----- -0.192 ----- -3.606 -0.411 -0.499 RESID 6 (C): ----- 0.628 ----- -5.485 14.762 -0.201 RESID 7 (G): ----- ----- ----- -2.698 ----- 0.650 RESID 8 (L): ----- -0.325 ----- 2.114 0.024 1.204 RESID 9 (G): ----- ----- ----- -2.151 ----- 0.507 RESID 10 (C): ----- -0.055 ----- 0.694 9.981 -0.196 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 11 Average Difference: -0.049 +/- 0.319 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.947 ppm Count: 9 Average Difference: 2.040 +/- 2.256 ppm DATA CS_STAT_INFO CB RMS: 8.574 ppm Count: 7 Average Difference: -5.465 +/- 7.137 ppm DATA CS_STAT_INFO HN RMS: 0.534 ppm Count: 9 Average Difference: -0.226 +/- 0.514 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.730 4.730 4.852 -0.122 RESID 2 (C): CA 56.430 56.430 58.152 -1.722 RESID 2 (C): CB 45.090 45.090 31.098 13.992 RESID 2 (C): H 8.810 8.810 8.589 0.221 RESID 3 (R): HA 4.400 4.400 4.461 -0.061 RESID 3 (R): CA 55.150 55.150 58.075 -2.925 RESID 3 (R): CB 30.390 30.390 30.421 -0.031 RESID 3 (R): H 8.930 8.930 8.704 0.226 RESID 4 (L): HA 4.320 4.320 4.447 -0.127 RESID 4 (L): CA 53.810 53.810 56.383 -2.573 RESID 4 (L): CB 41.620 41.620 41.646 -0.026 RESID 4 (L): H 8.000 8.000 7.873 0.127 RESID 5 (A): HA 4.168 4.168 4.360 -0.192 RESID 5 (A): CA 50.080 50.080 53.676 -3.596 RESID 5 (A): CB 16.980 16.980 17.394 -0.414 RESID 5 (A): H 7.990 7.990 8.492 -0.502 RESID 6 (C): HA 5.130 5.130 4.501 0.629 RESID 6 (C): CA 54.200 54.200 59.686 -5.486 RESID 6 (C): CB 40.850 40.850 26.091 14.759 RESID 6 (C): H 8.180 8.180 8.381 -0.201 RESID 7 (G): CA 43.320 43.320 45.882 -2.562 RESID 7 (G): H 8.350 8.350 7.679 0.671 RESID 8 (L): HA 3.990 3.990 4.319 -0.329 RESID 8 (L): CA 56.410 56.410 54.221 2.189 RESID 8 (L): CB 40.720 40.720 40.486 0.234 RESID 8 (L): H 8.980 8.980 7.786 1.194 RESID 9 (G): CA 43.340 43.340 45.535 -2.195 RESID 9 (G): H 8.380 8.380 7.918 0.462 RESID 10 (C): HA 4.610 4.610 4.665 -0.055 RESID 10 (C): CA 57.670 57.670 56.977 0.693 RESID 10 (C): CB 36.240 36.240 26.261 9.979 RESID 10 (C): H 7.410 7.410 7.606 -0.196 N HA C CA CB H RESID 3 (R): ----- -0.061 ----- -2.925 -0.031 0.226 RESID 4 (L): ----- -0.127 ----- -2.573 -0.026 0.127 RESID 5 (A): ----- -0.192 ----- -3.596 -0.414 -0.502 RESID 6 (C): ----- 0.629 ----- -5.486 14.759 -0.201 RESID 7 (G): ----- ----- ----- -2.562 ----- 0.671 RESID 8 (L): ----- -0.329 ----- 2.189 0.234 1.194 RESID 9 (G): ----- ----- ----- -2.195 ----- 0.462 RESID 10 (C): ----- -0.055 ----- 0.693 9.979 -0.196 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.309 ppm Count: 11 Average Difference: -0.048 +/- 0.320 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.941 ppm Count: 9 Average Difference: 2.020 +/- 2.267 ppm DATA CS_STAT_INFO CB RMS: 8.564 ppm Count: 7 Average Difference: -5.499 +/- 7.092 ppm DATA CS_STAT_INFO HN RMS: 0.531 ppm Count: 9 Average Difference: -0.222 +/- 0.511 ppm ############################################################################ For conformer 22: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.730 4.730 4.853 -0.123 RESID 2 (C): CA 56.430 56.430 58.157 -1.726 RESID 2 (C): CB 45.090 45.090 31.052 14.038 RESID 2 (C): H 8.810 8.810 8.594 0.216 RESID 3 (R): HA 4.400 4.400 4.451 -0.051 RESID 3 (R): CA 55.150 55.150 58.156 -3.006 RESID 3 (R): CB 30.390 30.390 30.569 -0.179 RESID 3 (R): H 8.930 8.930 8.711 0.219 RESID 4 (L): HA 4.320 4.320 4.450 -0.130 RESID 4 (L): CA 53.810 53.810 56.395 -2.585 RESID 4 (L): CB 41.620 41.620 41.693 -0.073 RESID 4 (L): H 8.000 8.000 7.869 0.131 RESID 5 (A): HA 4.168 4.168 4.361 -0.193 RESID 5 (A): CA 50.080 50.080 53.683 -3.603 RESID 5 (A): CB 16.980 16.980 17.388 -0.408 RESID 5 (A): H 7.990 7.990 8.487 -0.497 RESID 6 (C): HA 5.130 5.130 4.500 0.630 RESID 6 (C): CA 54.200 54.200 59.700 -5.500 RESID 6 (C): CB 40.850 40.850 26.090 14.761 RESID 6 (C): H 8.180 8.180 8.381 -0.201 RESID 7 (G): CA 43.320 43.320 46.046 -2.726 RESID 7 (G): H 8.350 8.350 7.710 0.640 RESID 8 (L): HA 3.990 3.990 4.324 -0.334 RESID 8 (L): CA 56.410 56.410 54.194 2.216 RESID 8 (L): CB 40.720 40.720 40.553 0.167 RESID 8 (L): H 8.980 8.980 7.774 1.206 RESID 9 (G): CA 43.340 43.340 45.502 -2.162 RESID 9 (G): H 8.380 8.380 7.869 0.511 RESID 10 (C): HA 4.610 4.610 4.665 -0.055 RESID 10 (C): CA 57.670 57.670 56.978 0.692 RESID 10 (C): CB 36.240 36.240 26.262 9.979 RESID 10 (C): H 7.410 7.410 7.606 -0.196 N HA C CA CB H RESID 3 (R): ----- -0.051 ----- -3.006 -0.179 0.219 RESID 4 (L): ----- -0.130 ----- -2.585 -0.073 0.131 RESID 5 (A): ----- -0.193 ----- -3.603 -0.408 -0.497 RESID 6 (C): ----- 0.630 ----- -5.500 14.761 -0.201 RESID 7 (G): ----- ----- ----- -2.726 ----- 0.640 RESID 8 (L): ----- -0.334 ----- 2.216 0.167 1.206 RESID 9 (G): ----- ----- ----- -2.162 ----- 0.511 RESID 10 (C): ----- -0.055 ----- 0.692 9.979 -0.196 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.309 ppm Count: 11 Average Difference: -0.048 +/- 0.320 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.971 ppm Count: 9 Average Difference: 2.044 +/- 2.286 ppm DATA CS_STAT_INFO CB RMS: 8.575 ppm Count: 7 Average Difference: -5.469 +/- 7.134 ppm DATA CS_STAT_INFO HN RMS: 0.534 ppm Count: 9 Average Difference: -0.226 +/- 0.513 ppm ############################################################################ For conformer 23: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.730 4.730 4.940 -0.210 RESID 2 (C): CA 56.430 56.430 58.570 -2.140 RESID 2 (C): CB 45.090 45.090 30.796 14.294 RESID 2 (C): H 8.810 8.810 8.649 0.161 RESID 3 (R): HA 4.400 4.400 4.461 -0.061 RESID 3 (R): CA 55.150 55.150 58.218 -3.068 RESID 3 (R): CB 30.390 30.390 30.323 0.067 RESID 3 (R): H 8.930 8.930 8.707 0.223 RESID 4 (L): HA 4.320 4.320 4.421 -0.101 RESID 4 (L): CA 53.810 53.810 56.183 -2.373 RESID 4 (L): CB 41.620 41.620 41.909 -0.289 RESID 4 (L): H 8.000 8.000 7.859 0.141 RESID 5 (A): HA 4.168 4.168 4.359 -0.191 RESID 5 (A): CA 50.080 50.080 53.678 -3.598 RESID 5 (A): CB 16.980 16.980 17.394 -0.414 RESID 5 (A): H 7.990 7.990 8.492 -0.502 RESID 6 (C): HA 5.130 5.130 4.501 0.629 RESID 6 (C): CA 54.200 54.200 59.682 -5.482 RESID 6 (C): CB 40.850 40.850 26.091 14.759 RESID 6 (C): H 8.180 8.180 8.381 -0.201 RESID 7 (G): CA 43.320 43.320 45.878 -2.558 RESID 7 (G): H 8.350 8.350 7.673 0.677 RESID 8 (L): HA 3.990 3.990 4.310 -0.320 RESID 8 (L): CA 56.410 56.410 54.232 2.178 RESID 8 (L): CB 40.720 40.720 40.644 0.076 RESID 8 (L): H 8.980 8.980 7.794 1.186 RESID 9 (G): CA 43.340 43.340 45.535 -2.195 RESID 9 (G): H 8.380 8.380 7.904 0.476 RESID 10 (C): HA 4.610 4.610 4.665 -0.055 RESID 10 (C): CA 57.670 57.670 56.978 0.691 RESID 10 (C): CB 36.240 36.240 26.262 9.978 RESID 10 (C): H 7.410 7.410 7.606 -0.196 N HA C CA CB H RESID 3 (R): ----- -0.061 ----- -3.068 0.067 0.223 RESID 4 (L): ----- -0.101 ----- -2.373 -0.289 0.141 RESID 5 (A): ----- -0.191 ----- -3.598 -0.414 -0.502 RESID 6 (C): ----- 0.629 ----- -5.482 14.759 -0.201 RESID 7 (G): ----- ----- ----- -2.558 ----- 0.677 RESID 8 (L): ----- -0.320 ----- 2.178 0.076 1.186 RESID 9 (G): ----- ----- ----- -2.195 ----- 0.476 RESID 10 (C): ----- -0.055 ----- 0.691 9.978 -0.196 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.311 ppm Count: 11 Average Difference: -0.043 +/- 0.323 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.967 ppm Count: 9 Average Difference: 2.061 +/- 2.264 ppm DATA CS_STAT_INFO CB RMS: 8.635 ppm Count: 7 Average Difference: -5.496 +/- 7.194 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 9 Average Difference: -0.218 +/- 0.511 ppm ############################################################################ For conformer 24: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.730 4.730 4.853 -0.123 RESID 2 (C): CA 56.430 56.430 58.141 -1.711 RESID 2 (C): CB 45.090 45.090 31.036 14.054 RESID 2 (C): H 8.810 8.810 8.600 0.210 RESID 3 (R): HA 4.400 4.400 4.448 -0.048 RESID 3 (R): CA 55.150 55.150 58.175 -3.025 RESID 3 (R): CB 30.390 30.390 30.378 0.012 RESID 3 (R): H 8.930 8.930 8.653 0.277 RESID 4 (L): HA 4.320 4.320 4.415 -0.095 RESID 4 (L): CA 53.810 53.810 56.490 -2.680 RESID 4 (L): CB 41.620 41.620 41.539 0.081 RESID 4 (L): H 8.000 8.000 7.888 0.112 RESID 5 (A): HA 4.168 4.168 4.329 -0.161 RESID 5 (A): CA 50.080 50.080 53.666 -3.586 RESID 5 (A): CB 16.980 16.980 17.385 -0.405 RESID 5 (A): H 7.990 7.990 8.509 -0.519 RESID 6 (C): HA 5.130 5.130 4.501 0.629 RESID 6 (C): CA 54.200 54.200 59.686 -5.486 RESID 6 (C): CB 40.850 40.850 26.092 14.758 RESID 6 (C): H 8.180 8.180 8.380 -0.201 RESID 7 (G): CA 43.320 43.320 45.910 -2.591 RESID 7 (G): H 8.350 8.350 7.676 0.674 RESID 8 (L): HA 3.990 3.990 4.307 -0.317 RESID 8 (L): CA 56.410 56.410 54.278 2.132 RESID 8 (L): CB 40.720 40.720 40.757 -0.037 RESID 8 (L): H 8.980 8.980 7.788 1.192 RESID 9 (G): CA 43.340 43.340 45.505 -2.165 RESID 9 (G): H 8.380 8.380 7.894 0.486 RESID 10 (C): HA 4.610 4.610 4.665 -0.055 RESID 10 (C): CA 57.670 57.670 56.979 0.691 RESID 10 (C): CB 36.240 36.240 26.262 9.977 RESID 10 (C): H 7.410 7.410 7.606 -0.196 N HA C CA CB H RESID 3 (R): ----- -0.048 ----- -3.025 0.012 0.277 RESID 4 (L): ----- -0.095 ----- -2.680 0.081 0.112 RESID 5 (A): ----- -0.161 ----- -3.586 -0.405 -0.519 RESID 6 (C): ----- 0.629 ----- -5.486 14.758 -0.201 RESID 7 (G): ----- ----- ----- -2.591 ----- 0.674 RESID 8 (L): ----- -0.317 ----- 2.132 -0.037 1.192 RESID 9 (G): ----- ----- ----- -2.165 ----- 0.486 RESID 10 (C): ----- -0.055 ----- 0.691 9.977 -0.196 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 11 Average Difference: -0.056 +/- 0.314 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.956 ppm Count: 9 Average Difference: 2.047 +/- 2.262 ppm DATA CS_STAT_INFO CB RMS: 8.578 ppm Count: 7 Average Difference: -5.492 +/- 7.117 ppm DATA CS_STAT_INFO HN RMS: 0.537 ppm Count: 9 Average Difference: -0.226 +/- 0.516 ppm ############################################################################ For conformer 25: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.730 4.730 4.852 -0.122 RESID 2 (C): CA 56.430 56.430 58.140 -1.710 RESID 2 (C): CB 45.090 45.090 31.079 14.011 RESID 2 (C): H 8.810 8.810 8.593 0.217 RESID 3 (R): HA 4.400 4.400 4.461 -0.061 RESID 3 (R): CA 55.150 55.150 58.169 -3.019 RESID 3 (R): CB 30.390 30.390 30.331 0.059 RESID 3 (R): H 8.930 8.930 8.653 0.277 RESID 4 (L): HA 4.320 4.320 4.420 -0.100 RESID 4 (L): CA 53.810 53.810 56.482 -2.672 RESID 4 (L): CB 41.620 41.620 41.490 0.130 RESID 4 (L): H 8.000 8.000 7.889 0.111 RESID 5 (A): HA 4.168 4.168 4.330 -0.162 RESID 5 (A): CA 50.080 50.080 53.669 -3.589 RESID 5 (A): CB 16.980 16.980 17.386 -0.406 RESID 5 (A): H 7.990 7.990 8.508 -0.518 RESID 6 (C): HA 5.130 5.130 4.501 0.629 RESID 6 (C): CA 54.200 54.200 59.688 -5.488 RESID 6 (C): CB 40.850 40.850 26.092 14.758 RESID 6 (C): H 8.180 8.180 8.381 -0.201 RESID 7 (G): CA 43.320 43.320 45.893 -2.573 RESID 7 (G): H 8.350 8.350 7.679 0.671 RESID 8 (L): HA 3.990 3.990 4.319 -0.329 RESID 8 (L): CA 56.410 56.410 54.231 2.179 RESID 8 (L): CB 40.720 40.720 40.504 0.216 RESID 8 (L): H 8.980 8.980 7.784 1.196 RESID 9 (G): CA 43.340 43.340 45.524 -2.184 RESID 9 (G): H 8.380 8.380 7.917 0.463 RESID 10 (C): HA 4.610 4.610 4.665 -0.055 RESID 10 (C): CA 57.670 57.670 56.975 0.695 RESID 10 (C): CB 36.240 36.240 26.259 9.981 RESID 10 (C): H 7.410 7.410 7.606 -0.196 N HA C CA CB H RESID 3 (R): ----- -0.061 ----- -3.019 0.059 0.277 RESID 4 (L): ----- -0.100 ----- -2.672 0.130 0.111 RESID 5 (A): ----- -0.162 ----- -3.589 -0.406 -0.518 RESID 6 (C): ----- 0.629 ----- -5.488 14.758 -0.201 RESID 7 (G): ----- ----- ----- -2.573 ----- 0.671 RESID 8 (L): ----- -0.329 ----- 2.179 0.216 1.196 RESID 9 (G): ----- ----- ----- -2.184 ----- 0.463 RESID 10 (C): ----- -0.055 ----- 0.695 9.981 -0.196 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 11 Average Difference: -0.054 +/- 0.316 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.959 ppm Count: 9 Average Difference: 2.040 +/- 2.273 ppm DATA CS_STAT_INFO CB RMS: 8.569 ppm Count: 7 Average Difference: -5.536 +/- 7.065 ppm DATA CS_STAT_INFO HN RMS: 0.535 ppm Count: 9 Average Difference: -0.224 +/- 0.515 ppm ############################################################################ For conformer 26: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.730 4.730 4.851 -0.121 RESID 2 (C): CA 56.430 56.430 58.145 -1.715 RESID 2 (C): CB 45.090 45.090 31.097 13.993 RESID 2 (C): H 8.810 8.810 8.590 0.220 RESID 3 (R): HA 4.400 4.400 4.467 -0.067 RESID 3 (R): CA 55.150 55.150 58.141 -2.991 RESID 3 (R): CB 30.390 30.390 30.276 0.114 RESID 3 (R): H 8.930 8.930 8.653 0.277 RESID 4 (L): HA 4.320 4.320 4.423 -0.103 RESID 4 (L): CA 53.810 53.810 56.472 -2.662 RESID 4 (L): CB 41.620 41.620 41.472 0.148 RESID 4 (L): H 8.000 8.000 7.890 0.110 RESID 5 (A): HA 4.168 4.168 4.329 -0.161 RESID 5 (A): CA 50.080 50.080 53.677 -3.597 RESID 5 (A): CB 16.980 16.980 17.387 -0.406 RESID 5 (A): H 7.990 7.990 8.508 -0.518 RESID 6 (C): HA 5.130 5.130 4.502 0.628 RESID 6 (C): CA 54.200 54.200 59.685 -5.486 RESID 6 (C): CB 40.850 40.850 26.088 14.762 RESID 6 (C): H 8.180 8.180 8.381 -0.201 RESID 7 (G): CA 43.320 43.320 45.972 -2.652 RESID 7 (G): H 8.350 8.350 7.688 0.662 RESID 8 (L): HA 3.990 3.990 4.310 -0.320 RESID 8 (L): CA 56.410 56.410 54.358 2.052 RESID 8 (L): CB 40.720 40.720 40.759 -0.039 RESID 8 (L): H 8.980 8.980 7.779 1.201 RESID 9 (G): CA 43.340 43.340 45.483 -2.143 RESID 9 (G): H 8.380 8.380 7.886 0.494 RESID 10 (C): HA 4.610 4.610 4.665 -0.055 RESID 10 (C): CA 57.670 57.670 56.978 0.692 RESID 10 (C): CB 36.240 36.240 26.260 9.980 RESID 10 (C): H 7.410 7.410 7.606 -0.196 N HA C CA CB H RESID 3 (R): ----- -0.067 ----- -2.991 0.114 0.277 RESID 4 (L): ----- -0.103 ----- -2.662 0.148 0.110 RESID 5 (A): ----- -0.161 ----- -3.597 -0.406 -0.518 RESID 6 (C): ----- 0.628 ----- -5.486 14.762 -0.201 RESID 7 (G): ----- ----- ----- -2.652 ----- 0.662 RESID 8 (L): ----- -0.320 ----- 2.052 -0.039 1.201 RESID 9 (G): ----- ----- ----- -2.143 ----- 0.494 RESID 10 (C): ----- -0.055 ----- 0.692 9.980 -0.196 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 11 Average Difference: -0.054 +/- 0.315 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.950 ppm Count: 9 Average Difference: 2.056 +/- 2.244 ppm DATA CS_STAT_INFO CB RMS: 8.565 ppm Count: 7 Average Difference: -5.507 +/- 7.085 ppm DATA CS_STAT_INFO HN RMS: 0.538 ppm Count: 9 Average Difference: -0.228 +/- 0.518 ppm ############################################################################ For conformer 27: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.730 4.730 4.856 -0.126 RESID 2 (C): CA 56.430 56.430 58.129 -1.699 RESID 2 (C): CB 45.090 45.090 31.033 14.057 RESID 2 (C): H 8.810 8.810 8.605 0.205 RESID 3 (R): HA 4.400 4.400 4.443 -0.043 RESID 3 (R): CA 55.150 55.150 58.056 -2.906 RESID 3 (R): CB 30.390 30.390 30.430 -0.040 RESID 3 (R): H 8.930 8.930 8.704 0.226 RESID 4 (L): HA 4.320 4.320 4.449 -0.129 RESID 4 (L): CA 53.810 53.810 56.341 -2.531 RESID 4 (L): CB 41.620 41.620 41.690 -0.070 RESID 4 (L): H 8.000 8.000 7.868 0.132 RESID 5 (A): HA 4.168 4.168 4.359 -0.191 RESID 5 (A): CA 50.080 50.080 53.689 -3.609 RESID 5 (A): CB 16.980 16.980 17.389 -0.409 RESID 5 (A): H 7.990 7.990 8.488 -0.498 RESID 6 (C): HA 5.130 5.130 4.501 0.629 RESID 6 (C): CA 54.200 54.200 59.697 -5.497 RESID 6 (C): CB 40.850 40.850 26.087 14.763 RESID 6 (C): H 8.180 8.180 8.381 -0.201 RESID 7 (G): CA 43.320 43.320 46.009 -2.689 RESID 7 (G): H 8.350 8.350 7.699 0.651 RESID 8 (L): HA 3.990 3.990 4.318 -0.328 RESID 8 (L): CA 56.410 56.410 54.343 2.067 RESID 8 (L): CB 40.720 40.720 40.617 0.103 RESID 8 (L): H 8.980 8.980 7.772 1.208 RESID 9 (G): CA 43.340 43.340 45.481 -2.141 RESID 9 (G): H 8.380 8.380 7.886 0.494 RESID 10 (C): HA 4.610 4.610 4.665 -0.055 RESID 10 (C): CA 57.670 57.670 56.978 0.692 RESID 10 (C): CB 36.240 36.240 26.261 9.979 RESID 10 (C): H 7.410 7.410 7.606 -0.196 N HA C CA CB H RESID 3 (R): ----- -0.043 ----- -2.906 -0.040 0.226 RESID 4 (L): ----- -0.129 ----- -2.531 -0.070 0.132 RESID 5 (A): ----- -0.191 ----- -3.609 -0.409 -0.498 RESID 6 (C): ----- 0.629 ----- -5.497 14.763 -0.201 RESID 7 (G): ----- ----- ----- -2.689 ----- 0.651 RESID 8 (L): ----- -0.328 ----- 2.067 0.103 1.208 RESID 9 (G): ----- ----- ----- -2.141 ----- 0.494 RESID 10 (C): ----- -0.055 ----- 0.692 9.979 -0.196 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.309 ppm Count: 11 Average Difference: -0.049 +/- 0.319 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.935 ppm Count: 9 Average Difference: 2.035 +/- 2.244 ppm DATA CS_STAT_INFO CB RMS: 8.580 ppm Count: 7 Average Difference: -5.483 +/- 7.128 ppm DATA CS_STAT_INFO HN RMS: 0.534 ppm Count: 9 Average Difference: -0.224 +/- 0.514 ppm ############################################################################ For conformer 28: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.730 4.730 4.855 -0.125 RESID 2 (C): CA 56.430 56.430 58.124 -1.694 RESID 2 (C): CB 45.090 45.090 31.040 14.050 RESID 2 (C): H 8.810 8.810 8.604 0.206 RESID 3 (R): HA 4.400 4.400 4.445 -0.045 RESID 3 (R): CA 55.150 55.150 58.054 -2.904 RESID 3 (R): CB 30.390 30.390 30.421 -0.031 RESID 3 (R): H 8.930 8.930 8.705 0.225 RESID 4 (L): HA 4.320 4.320 4.452 -0.132 RESID 4 (L): CA 53.810 53.810 56.340 -2.530 RESID 4 (L): CB 41.620 41.620 41.669 -0.049 RESID 4 (L): H 8.000 8.000 7.867 0.134 RESID 5 (A): HA 4.168 4.168 4.360 -0.192 RESID 5 (A): CA 50.080 50.080 53.680 -3.600 RESID 5 (A): CB 16.980 16.980 17.392 -0.412 RESID 5 (A): H 7.990 7.990 8.490 -0.500 RESID 6 (C): HA 5.130 5.130 4.501 0.629 RESID 6 (C): CA 54.200 54.200 59.687 -5.487 RESID 6 (C): CB 40.850 40.850 26.091 14.759 RESID 6 (C): H 8.180 8.180 8.381 -0.201 RESID 7 (G): CA 43.320 43.320 45.933 -2.613 RESID 7 (G): H 8.350 8.350 7.680 0.670 RESID 8 (L): HA 3.990 3.990 4.308 -0.318 RESID 8 (L): CA 56.410 56.410 54.315 2.095 RESID 8 (L): CB 40.720 40.720 40.750 -0.030 RESID 8 (L): H 8.980 8.980 7.784 1.196 RESID 9 (G): CA 43.340 43.340 45.495 -2.155 RESID 9 (G): H 8.380 8.380 7.894 0.486 RESID 10 (C): HA 4.610 4.610 4.665 -0.055 RESID 10 (C): CA 57.670 57.670 56.977 0.693 RESID 10 (C): CB 36.240 36.240 26.260 9.980 RESID 10 (C): H 7.410 7.410 7.607 -0.197 N HA C CA CB H RESID 3 (R): ----- -0.045 ----- -2.904 -0.031 0.225 RESID 4 (L): ----- -0.132 ----- -2.530 -0.049 0.134 RESID 5 (A): ----- -0.192 ----- -3.600 -0.412 -0.500 RESID 6 (C): ----- 0.629 ----- -5.487 14.759 -0.201 RESID 7 (G): ----- ----- ----- -2.613 ----- 0.670 RESID 8 (L): ----- -0.318 ----- 2.095 -0.030 1.196 RESID 9 (G): ----- ----- ----- -2.155 ----- 0.486 RESID 10 (C): ----- -0.055 ----- 0.693 9.980 -0.197 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 11 Average Difference: -0.050 +/- 0.318 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.927 ppm Count: 9 Average Difference: 2.022 +/- 2.245 ppm DATA CS_STAT_INFO CB RMS: 8.577 ppm Count: 7 Average Difference: -5.467 +/- 7.139 ppm DATA CS_STAT_INFO HN RMS: 0.533 ppm Count: 9 Average Difference: -0.224 +/- 0.513 ppm ############################################################################ For conformer 29: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.730 4.730 4.853 -0.123 RESID 2 (C): CA 56.430 56.430 58.156 -1.726 RESID 2 (C): CB 45.090 45.090 31.055 14.034 RESID 2 (C): H 8.810 8.810 8.593 0.217 RESID 3 (R): HA 4.400 4.400 4.458 -0.058 RESID 3 (R): CA 55.150 55.150 58.216 -3.066 RESID 3 (R): CB 30.390 30.390 30.444 -0.054 RESID 3 (R): H 8.930 8.930 8.654 0.276 RESID 4 (L): HA 4.320 4.320 4.418 -0.098 RESID 4 (L): CA 53.810 53.810 56.512 -2.702 RESID 4 (L): CB 41.620 41.620 41.541 0.079 RESID 4 (L): H 8.000 8.000 7.887 0.113 RESID 5 (A): HA 4.168 4.168 4.330 -0.162 RESID 5 (A): CA 50.080 50.080 53.673 -3.593 RESID 5 (A): CB 16.980 16.980 17.384 -0.404 RESID 5 (A): H 7.990 7.990 8.507 -0.517 RESID 6 (C): HA 5.130 5.130 4.502 0.628 RESID 6 (C): CA 54.200 54.200 59.693 -5.493 RESID 6 (C): CB 40.850 40.850 26.089 14.761 RESID 6 (C): H 8.180 8.180 8.381 -0.201 RESID 7 (G): CA 43.320 43.320 46.054 -2.734 RESID 7 (G): H 8.350 8.350 7.716 0.634 RESID 8 (L): HA 3.990 3.990 4.330 -0.341 RESID 8 (L): CA 56.410 56.410 54.082 2.328 RESID 8 (L): CB 40.720 40.720 40.482 0.238 RESID 8 (L): H 8.980 8.980 7.776 1.204 RESID 9 (G): CA 43.340 43.340 45.522 -2.182 RESID 9 (G): H 8.380 8.380 7.862 0.518 RESID 10 (C): HA 4.610 4.610 4.665 -0.055 RESID 10 (C): CA 57.670 57.670 56.979 0.691 RESID 10 (C): CB 36.240 36.240 26.263 9.977 RESID 10 (C): H 7.410 7.410 7.607 -0.197 N HA C CA CB H RESID 3 (R): ----- -0.058 ----- -3.066 -0.054 0.276 RESID 4 (L): ----- -0.098 ----- -2.702 0.079 0.113 RESID 5 (A): ----- -0.162 ----- -3.593 -0.404 -0.517 RESID 6 (C): ----- 0.628 ----- -5.493 14.761 -0.201 RESID 7 (G): ----- ----- ----- -2.734 ----- 0.634 RESID 8 (L): ----- -0.341 ----- 2.328 0.238 1.204 RESID 9 (G): ----- ----- ----- -2.182 ----- 0.518 RESID 10 (C): ----- -0.055 ----- 0.691 9.977 -0.197 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 11 Average Difference: -0.052 +/- 0.317 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.998 ppm Count: 9 Average Difference: 2.053 +/- 2.317 ppm DATA CS_STAT_INFO CB RMS: 8.574 ppm Count: 7 Average Difference: -5.519 +/- 7.088 ppm DATA CS_STAT_INFO HN RMS: 0.538 ppm Count: 9 Average Difference: -0.227 +/- 0.517 ppm ############################################################################ For conformer 30: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.730 4.730 4.852 -0.122 RESID 2 (C): CA 56.430 56.430 58.153 -1.722 RESID 2 (C): CB 45.090 45.090 31.067 14.023 RESID 2 (C): H 8.810 8.810 8.591 0.219 RESID 3 (R): HA 4.400 4.400 4.455 -0.055 RESID 3 (R): CA 55.150 55.150 58.139 -2.989 RESID 3 (R): CB 30.390 30.390 30.532 -0.142 RESID 3 (R): H 8.930 8.930 8.709 0.221 RESID 4 (L): HA 4.320 4.320 4.447 -0.127 RESID 4 (L): CA 53.810 53.810 56.399 -2.589 RESID 4 (L): CB 41.620 41.620 41.682 -0.062 RESID 4 (L): H 8.000 8.000 7.872 0.128 RESID 5 (A): HA 4.168 4.168 4.360 -0.192 RESID 5 (A): CA 50.080 50.080 53.682 -3.602 RESID 5 (A): CB 16.980 16.980 17.391 -0.411 RESID 5 (A): H 7.990 7.990 8.489 -0.499 RESID 6 (C): HA 5.130 5.130 4.502 0.628 RESID 6 (C): CA 54.200 54.200 59.691 -5.491 RESID 6 (C): CB 40.850 40.850 26.089 14.761 RESID 6 (C): H 8.180 8.180 8.381 -0.201 RESID 7 (G): CA 43.320 43.320 46.003 -2.683 RESID 7 (G): H 8.350 8.350 7.696 0.654 RESID 8 (L): HA 3.990 3.990 4.314 -0.324 RESID 8 (L): CA 56.410 56.410 54.335 2.075 RESID 8 (L): CB 40.720 40.720 40.700 0.020 RESID 8 (L): H 8.980 8.980 7.775 1.205 RESID 9 (G): CA 43.340 43.340 45.484 -2.144 RESID 9 (G): H 8.380 8.380 7.879 0.501 RESID 10 (C): HA 4.610 4.610 4.665 -0.055 RESID 10 (C): CA 57.670 57.670 56.977 0.693 RESID 10 (C): CB 36.240 36.240 26.263 9.977 RESID 10 (C): H 7.410 7.410 7.606 -0.196 N HA C CA CB H RESID 3 (R): ----- -0.055 ----- -2.989 -0.142 0.221 RESID 4 (L): ----- -0.127 ----- -2.589 -0.062 0.128 RESID 5 (A): ----- -0.192 ----- -3.602 -0.411 -0.499 RESID 6 (C): ----- 0.628 ----- -5.491 14.761 -0.201 RESID 7 (G): ----- ----- ----- -2.683 ----- 0.654 RESID 8 (L): ----- -0.324 ----- 2.075 0.020 1.205 RESID 9 (G): ----- ----- ----- -2.144 ----- 0.501 RESID 10 (C): ----- -0.055 ----- 0.693 9.977 -0.196 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 11 Average Difference: -0.049 +/- 0.319 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.950 ppm Count: 9 Average Difference: 2.050 +/- 2.250 ppm DATA CS_STAT_INFO CB RMS: 8.571 ppm Count: 7 Average Difference: -5.452 +/- 7.143 ppm DATA CS_STAT_INFO HN RMS: 0.534 ppm Count: 9 Average Difference: -0.226 +/- 0.514 ppm