For BMRB entry 25505: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 187 (Y): N 120.720 120.720 116.891 3.829 RESID 187 (Y): HA 4.340 4.340 4.665 -0.325 RESID 187 (Y): C 176.218 176.218 176.059 0.159 RESID 187 (Y): CA 58.970 58.970 58.018 0.952 RESID 187 (Y): CB 38.401 38.401 38.057 0.344 RESID 187 (Y): H 8.100 8.100 7.392 0.708 RESID 188 (Q): N 120.417 120.417 122.084 -1.667 RESID 188 (Q): HA 3.910 3.910 3.972 -0.062 RESID 188 (Q): C 176.288 176.288 176.916 -0.628 RESID 188 (Q): CA 56.782 56.782 58.414 -1.632 RESID 188 (Q): CB 28.607 28.607 26.651 1.956 RESID 188 (Q): H 8.170 8.170 8.064 0.106 RESID 189 (F): N 120.153 120.153 116.910 3.243 RESID 189 (F): HA 4.380 4.380 4.412 -0.032 RESID 189 (F): C 176.196 176.196 177.113 -0.917 RESID 189 (F): CA 59.003 59.003 58.667 0.336 RESID 189 (F): CB 39.110 39.110 37.776 1.334 RESID 189 (F): H 7.960 7.960 7.146 0.814 RESID 190 (W): N 121.072 121.072 119.805 1.267 RESID 190 (W): HA 4.500 4.500 4.954 -0.454 RESID 190 (W): C 176.298 176.298 177.875 -1.577 RESID 190 (W): CA 58.125 58.125 60.111 -1.986 RESID 190 (W): CB 29.268 29.268 31.362 -2.094 RESID 190 (W): H 7.880 7.880 8.738 -0.858 RESID 191 (K): N 121.958 121.958 120.080 1.878 RESID 191 (K): HA 3.950 3.950 4.312 -0.362 RESID 191 (K): C 176.686 176.686 178.847 -2.161 RESID 191 (K): CA 57.206 57.206 59.521 -2.315 RESID 191 (K): CB 32.499 32.499 32.080 0.419 RESID 191 (K): H 7.970 7.970 7.848 0.122 RESID 192 (N): N 117.983 117.983 116.922 1.061 RESID 192 (N): HA 4.520 4.520 4.558 -0.038 RESID 192 (N): C 176.762 176.762 176.537 0.225 RESID 192 (N): CA 53.752 53.752 55.543 -1.791 RESID 192 (N): CB 38.448 38.448 38.521 -0.073 RESID 192 (N): H 8.070 8.070 8.508 -0.438 RESID 193 (F): N 120.529 120.529 118.127 2.402 RESID 193 (F): HA 4.500 4.500 4.771 -0.271 RESID 193 (F): C 175.348 175.348 176.768 -1.420 RESID 193 (F): CA 58.480 58.480 57.865 0.615 RESID 193 (F): CB 39.240 39.240 39.642 -0.401 RESID 193 (F): H 8.030 8.030 7.596 0.434 RESID 194 (Q): N 120.689 120.689 119.340 1.349 RESID 194 (Q): HA 4.250 4.250 2.630 1.620 RESID 194 (Q): C 175.890 175.890 175.822 0.068 RESID 194 (Q): CA 56.257 56.257 56.913 -0.657 RESID 194 (Q): CB 29.571 29.571 27.783 1.788 RESID 194 (Q): H 8.190 8.190 7.352 0.838 N HA C CA CB H RESID 188 (Q): -1.667 -0.062 -0.628 -1.632 1.956 0.106 RESID 189 (F): 3.243 -0.032 -0.917 0.336 1.334 0.814 RESID 190 (W): 1.267 -0.454 -1.577 -1.986 -2.094 -0.858 RESID 191 (K): 1.878 -0.362 -2.161 -2.315 0.419 0.122 RESID 192 (N): 1.061 -0.038 0.225 -1.791 -0.073 -0.438 RESID 193 (F): 2.402 -0.271 -1.420 0.615 -0.401 0.434 RESID 194 (Q): 1.349 1.620 0.068 -0.657 1.788 0.838 DATA CS_STAT_INFO N RMS: 2.286 ppm Count: 8 Average Difference: -1.670 +/- 1.668 ppm DATA CS_STAT_INFO HA RMS: 0.627 ppm Count: 8 Average Difference: -0.009 +/- 0.670 ppm DATA CS_STAT_INFO C RMS: 1.145 ppm Count: 8 Average Difference: 0.781 +/- 0.895 ppm DATA CS_STAT_INFO CA RMS: 1.458 ppm Count: 8 Average Difference: 0.810 +/- 1.296 ppm DATA CS_STAT_INFO CB RMS: 1.306 ppm Count: 8 Average Difference: -0.409 +/- 1.326 ppm DATA CS_STAT_INFO HN RMS: 0.613 ppm Count: 8 Average Difference: -0.216 +/- 0.614 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 187 (Y): N 120.720 120.720 116.679 4.041 RESID 187 (Y): HA 4.340 4.340 3.783 0.557 RESID 187 (Y): C 176.218 176.218 175.528 0.690 RESID 187 (Y): CA 58.970 58.970 57.895 1.075 RESID 187 (Y): CB 38.401 38.401 38.194 0.207 RESID 187 (Y): H 8.100 8.100 7.659 0.441 RESID 188 (Q): N 120.417 120.417 122.415 -1.998 RESID 188 (Q): HA 3.910 3.910 3.616 0.294 RESID 188 (Q): C 176.288 176.288 176.809 -0.521 RESID 188 (Q): CA 56.782 56.782 58.012 -1.230 RESID 188 (Q): CB 28.607 28.607 26.810 1.797 RESID 188 (Q): H 8.170 8.170 8.593 -0.423 RESID 189 (F): N 120.153 120.153 115.394 4.759 RESID 189 (F): HA 4.380 4.380 4.454 -0.074 RESID 189 (F): C 176.196 176.196 176.275 -0.079 RESID 189 (F): CA 59.003 59.003 58.999 0.003 RESID 189 (F): CB 39.110 39.110 37.730 1.380 RESID 189 (F): H 7.960 7.960 6.892 1.068 RESID 190 (W): N 121.072 121.072 118.606 2.466 RESID 190 (W): HA 4.500 4.500 5.190 -0.690 RESID 190 (W): C 176.298 176.298 177.719 -1.421 RESID 190 (W): CA 58.125 58.125 57.363 0.762 RESID 190 (W): CB 29.268 29.268 30.435 -1.167 RESID 190 (W): H 7.880 7.880 7.866 0.014 RESID 191 (K): N 121.958 121.958 123.032 -1.074 RESID 191 (K): HA 3.950 3.950 2.978 0.972 RESID 191 (K): C 176.686 176.686 177.628 -0.942 RESID 191 (K): CA 57.206 57.206 58.506 -1.300 RESID 191 (K): CB 32.499 32.499 31.127 1.372 RESID 191 (K): H 7.970 7.970 6.435 1.535 RESID 192 (N): N 117.983 117.983 116.966 1.017 RESID 192 (N): HA 4.520 4.520 4.486 0.034 RESID 192 (N): C 176.762 176.762 176.286 0.476 RESID 192 (N): CA 53.752 53.752 55.015 -1.263 RESID 192 (N): CB 38.448 38.448 38.390 0.058 RESID 192 (N): H 8.070 8.070 8.047 0.023 RESID 193 (F): N 120.529 120.529 118.648 1.881 RESID 193 (F): HA 4.500 4.500 4.883 -0.383 RESID 193 (F): C 175.348 175.348 176.796 -1.448 RESID 193 (F): CA 58.480 58.480 57.830 0.651 RESID 193 (F): CB 39.240 39.240 39.973 -0.733 RESID 193 (F): H 8.030 8.030 7.684 0.346 RESID 194 (Q): N 120.689 120.689 119.343 1.346 RESID 194 (Q): HA 4.250 4.250 3.229 1.021 RESID 194 (Q): C 175.890 175.890 176.030 -0.140 RESID 194 (Q): CA 56.257 56.257 57.461 -1.204 RESID 194 (Q): CB 29.571 29.571 28.432 1.139 RESID 194 (Q): H 8.190 8.190 8.070 0.119 N HA C CA CB H RESID 188 (Q): -1.998 0.294 -0.521 -1.230 1.797 -0.423 RESID 189 (F): 4.759 -0.074 -0.079 0.003 1.380 1.068 RESID 190 (W): 2.466 -0.690 -1.421 0.762 -1.167 0.014 RESID 191 (K): -1.074 0.972 -0.942 -1.300 1.372 1.535 RESID 192 (N): 1.017 0.034 0.476 -1.263 0.058 0.023 RESID 193 (F): 1.881 -0.383 -1.448 0.651 -0.733 0.346 RESID 194 (Q): 1.346 1.021 -0.140 -1.204 1.139 0.119 DATA CS_STAT_INFO N RMS: 2.660 ppm Count: 8 Average Difference: -1.555 +/- 2.307 ppm DATA CS_STAT_INFO HA RMS: 0.614 ppm Count: 8 Average Difference: -0.216 +/- 0.614 ppm DATA CS_STAT_INFO C RMS: 0.866 ppm Count: 8 Average Difference: 0.423 +/- 0.808 ppm DATA CS_STAT_INFO CA RMS: 1.025 ppm Count: 8 Average Difference: 0.313 +/- 1.043 ppm DATA CS_STAT_INFO CB RMS: 1.132 ppm Count: 8 Average Difference: -0.507 +/- 1.083 ppm DATA CS_STAT_INFO HN RMS: 0.707 ppm Count: 8 Average Difference: -0.390 +/- 0.631 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 187 (Y): N 120.720 120.720 115.885 4.835 RESID 187 (Y): HA 4.340 4.340 4.231 0.109 RESID 187 (Y): C 176.218 176.218 175.283 0.935 RESID 187 (Y): CA 58.970 58.970 58.140 0.830 RESID 187 (Y): CB 38.401 38.401 37.659 0.742 RESID 187 (Y): H 8.100 8.100 7.244 0.856 RESID 188 (Q): N 120.417 120.417 121.530 -1.113 RESID 188 (Q): HA 3.910 3.910 3.768 0.142 RESID 188 (Q): C 176.288 176.288 176.573 -0.285 RESID 188 (Q): CA 56.782 56.782 57.659 -0.877 RESID 188 (Q): CB 28.607 28.607 26.541 2.066 RESID 188 (Q): H 8.170 8.170 6.935 1.235 RESID 189 (F): N 120.153 120.153 115.289 4.864 RESID 189 (F): HA 4.380 4.380 4.290 0.090 RESID 189 (F): C 176.196 176.196 176.258 -0.062 RESID 189 (F): CA 59.003 59.003 58.542 0.461 RESID 189 (F): CB 39.110 39.110 37.198 1.912 RESID 189 (F): H 7.960 7.960 6.898 1.062 RESID 190 (W): N 121.072 121.072 120.994 0.078 RESID 190 (W): HA 4.500 4.500 5.183 -0.683 RESID 190 (W): C 176.298 176.298 177.743 -1.445 RESID 190 (W): CA 58.125 58.125 59.833 -1.708 RESID 190 (W): CB 29.268 29.268 31.239 -1.971 RESID 190 (W): H 7.880 7.880 7.828 0.052 RESID 191 (K): N 121.958 121.958 120.470 1.488 RESID 191 (K): HA 3.950 3.950 4.195 -0.245 RESID 191 (K): C 176.686 176.686 178.417 -1.731 RESID 191 (K): CA 57.206 57.206 59.352 -2.146 RESID 191 (K): CB 32.499 32.499 32.192 0.307 RESID 191 (K): H 7.970 7.970 7.916 0.054 RESID 192 (N): N 117.983 117.983 118.039 -0.056 RESID 192 (N): HA 4.520 4.520 4.462 0.058 RESID 192 (N): C 176.762 176.762 176.607 0.155 RESID 192 (N): CA 53.752 53.752 55.621 -1.869 RESID 192 (N): CB 38.448 38.448 38.445 0.003 RESID 192 (N): H 8.070 8.070 8.394 -0.324 RESID 193 (F): N 120.529 120.529 117.092 3.437 RESID 193 (F): HA 4.500 4.500 4.707 -0.207 RESID 193 (F): C 175.348 175.348 176.640 -1.292 RESID 193 (F): CA 58.480 58.480 57.532 0.948 RESID 193 (F): CB 39.240 39.240 39.568 -0.328 RESID 193 (F): H 8.030 8.030 7.432 0.598 RESID 194 (Q): N 120.689 120.689 119.091 1.598 RESID 194 (Q): HA 4.250 4.250 2.588 1.662 RESID 194 (Q): C 175.890 175.890 175.771 0.119 RESID 194 (Q): CA 56.257 56.257 57.160 -0.903 RESID 194 (Q): CB 29.571 29.571 28.116 1.455 RESID 194 (Q): H 8.190 8.190 7.110 1.080 N HA C CA CB H RESID 188 (Q): -1.113 0.142 -0.285 -0.877 2.066 1.235 RESID 189 (F): 4.864 0.090 -0.062 0.461 1.912 1.062 RESID 190 (W): 0.078 -0.683 -1.445 -1.708 -1.971 0.052 RESID 191 (K): 1.488 -0.245 -1.731 -2.146 0.307 0.054 RESID 192 (N): -0.056 0.058 0.155 -1.869 0.003 -0.324 RESID 193 (F): 3.437 -0.207 -1.292 0.948 -0.328 0.598 RESID 194 (Q): 1.598 1.662 0.119 -0.903 1.455 1.080 DATA CS_STAT_INFO N RMS: 2.847 ppm Count: 8 Average Difference: -1.891 +/- 2.276 ppm DATA CS_STAT_INFO HA RMS: 0.649 ppm Count: 8 Average Difference: -0.116 +/- 0.683 ppm DATA CS_STAT_INFO C RMS: 0.984 ppm Count: 8 Average Difference: 0.451 +/- 0.935 ppm DATA CS_STAT_INFO CA RMS: 1.342 ppm Count: 8 Average Difference: 0.658 +/- 1.250 ppm DATA CS_STAT_INFO CB RMS: 1.354 ppm Count: 8 Average Difference: -0.523 +/- 1.336 ppm DATA CS_STAT_INFO HN RMS: 0.792 ppm Count: 8 Average Difference: -0.577 +/- 0.581 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 187 (Y): N 120.720 120.720 117.168 3.552 RESID 187 (Y): HA 4.340 4.340 3.906 0.434 RESID 187 (Y): C 176.218 176.218 174.234 1.984 RESID 187 (Y): CA 58.970 58.970 58.247 0.723 RESID 187 (Y): CB 38.401 38.401 37.706 0.695 RESID 187 (Y): H 8.100 8.100 7.396 0.704 RESID 188 (Q): N 120.417 120.417 121.404 -0.987 RESID 188 (Q): HA 3.910 3.910 2.507 1.403 RESID 188 (Q): C 176.288 176.288 176.234 0.054 RESID 188 (Q): CA 56.782 56.782 56.669 0.113 RESID 188 (Q): CB 28.607 28.607 26.003 2.603 RESID 188 (Q): H 8.170 8.170 7.805 0.365 RESID 189 (F): N 120.153 120.153 115.442 4.711 RESID 189 (F): HA 4.380 4.380 4.458 -0.078 RESID 189 (F): C 176.196 176.196 176.152 0.044 RESID 189 (F): CA 59.003 59.003 59.320 -0.317 RESID 189 (F): CB 39.110 39.110 37.707 1.403 RESID 189 (F): H 7.960 7.960 6.568 1.392 RESID 190 (W): N 121.072 121.072 117.237 3.835 RESID 190 (W): HA 4.500 4.500 3.722 0.778 RESID 190 (W): C 176.298 176.298 176.605 -0.307 RESID 190 (W): CA 58.125 58.125 56.169 1.956 RESID 190 (W): CB 29.268 29.268 29.837 -0.569 RESID 190 (W): H 7.880 7.880 6.981 0.899 RESID 191 (K): N 121.958 121.958 122.808 -0.850 RESID 191 (K): HA 3.950 3.950 3.537 0.413 RESID 191 (K): C 176.686 176.686 177.604 -0.918 RESID 191 (K): CA 57.206 57.206 58.227 -1.021 RESID 191 (K): CB 32.499 32.499 30.845 1.654 RESID 191 (K): H 7.970 7.970 5.792 2.178 RESID 192 (N): N 117.983 117.983 117.444 0.539 RESID 192 (N): HA 4.520 4.520 4.361 0.159 RESID 192 (N): C 176.762 176.762 176.115 0.647 RESID 192 (N): CA 53.752 53.752 55.189 -1.437 RESID 192 (N): CB 38.448 38.448 38.288 0.160 RESID 192 (N): H 8.070 8.070 8.001 0.069 RESID 193 (F): N 120.529 120.529 114.965 5.564 RESID 193 (F): HA 4.500 4.500 4.945 -0.445 RESID 193 (F): C 175.348 175.348 176.874 -1.526 RESID 193 (F): CA 58.480 58.480 57.608 0.871 RESID 193 (F): CB 39.240 39.240 39.282 -0.042 RESID 193 (F): H 8.030 8.030 7.008 1.022 RESID 194 (Q): N 120.689 120.689 120.529 0.160 RESID 194 (Q): HA 4.250 4.250 4.267 -0.017 RESID 194 (Q): C 175.890 175.890 177.136 -1.246 RESID 194 (Q): CA 56.257 56.257 58.325 -2.068 RESID 194 (Q): CB 29.571 29.571 28.670 0.901 RESID 194 (Q): H 8.190 8.190 7.585 0.605 N HA C CA CB H RESID 188 (Q): -0.987 1.403 0.054 0.113 2.603 0.365 RESID 189 (F): 4.711 -0.078 0.044 -0.317 1.403 1.392 RESID 190 (W): 3.835 0.778 -0.307 1.956 -0.569 0.899 RESID 191 (K): -0.850 0.413 -0.918 -1.021 1.654 2.178 RESID 192 (N): 0.539 0.159 0.647 -1.437 0.160 0.069 RESID 193 (F): 5.564 -0.445 -1.526 0.871 -0.042 1.022 RESID 194 (Q): 0.160 -0.017 -1.246 -2.068 0.901 0.605 DATA CS_STAT_INFO N RMS: 3.211 ppm Count: 8 Average Difference: -2.066 +/- 2.628 ppm DATA CS_STAT_INFO HA RMS: 0.629 ppm Count: 8 Average Difference: -0.331 +/- 0.572 ppm DATA CS_STAT_INFO C RMS: 1.071 ppm Count: 8 Average Difference: 0.158 +/- 1.132 ppm DATA CS_STAT_INFO CA RMS: 1.255 ppm Count: 8 Average Difference: 0.147 +/- 1.333 ppm DATA CS_STAT_INFO CB RMS: 1.281 ppm Count: 8 Average Difference: -0.851 +/- 1.024 ppm DATA CS_STAT_INFO HN RMS: 1.092 ppm Count: 8 Average Difference: -0.904 +/- 0.654 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 187 (Y): N 120.720 120.720 118.635 2.085 RESID 187 (Y): HA 4.340 4.340 4.619 -0.279 RESID 187 (Y): C 176.218 176.218 175.878 0.340 RESID 187 (Y): CA 58.970 58.970 58.388 0.583 RESID 187 (Y): CB 38.401 38.401 38.328 0.073 RESID 187 (Y): H 8.100 8.100 8.035 0.065 RESID 188 (Q): N 120.417 120.417 121.526 -1.109 RESID 188 (Q): HA 3.910 3.910 3.598 0.312 RESID 188 (Q): C 176.288 176.288 176.731 -0.443 RESID 188 (Q): CA 56.782 56.782 58.113 -1.331 RESID 188 (Q): CB 28.607 28.607 26.689 1.918 RESID 188 (Q): H 8.170 8.170 8.568 -0.398 RESID 189 (F): N 120.153 120.153 117.057 3.096 RESID 189 (F): HA 4.380 4.380 4.317 0.063 RESID 189 (F): C 176.196 176.196 176.941 -0.745 RESID 189 (F): CA 59.003 59.003 58.799 0.204 RESID 189 (F): CB 39.110 39.110 37.582 1.528 RESID 189 (F): H 7.960 7.960 7.108 0.852 RESID 190 (W): N 121.072 121.072 119.525 1.547 RESID 190 (W): HA 4.500 4.500 5.024 -0.524 RESID 190 (W): C 176.298 176.298 177.391 -1.093 RESID 190 (W): CA 58.125 58.125 59.880 -1.755 RESID 190 (W): CB 29.268 29.268 30.671 -1.403 RESID 190 (W): H 7.880 7.880 8.372 -0.492 RESID 191 (K): N 121.958 121.958 120.202 1.756 RESID 191 (K): HA 3.950 3.950 4.217 -0.267 RESID 191 (K): C 176.686 176.686 178.186 -1.500 RESID 191 (K): CA 57.206 57.206 60.526 -3.321 RESID 191 (K): CB 32.499 32.499 32.618 -0.119 RESID 191 (K): H 7.970 7.970 7.675 0.295 RESID 192 (N): N 117.983 117.983 118.598 -0.615 RESID 192 (N): HA 4.520 4.520 4.473 0.047 RESID 192 (N): C 176.762 176.762 176.521 0.241 RESID 192 (N): CA 53.752 53.752 55.834 -2.082 RESID 192 (N): CB 38.448 38.448 38.420 0.028 RESID 192 (N): H 8.070 8.070 8.456 -0.386 RESID 193 (F): N 120.529 120.529 115.635 4.894 RESID 193 (F): HA 4.500 4.500 4.789 -0.289 RESID 193 (F): C 175.348 175.348 176.535 -1.187 RESID 193 (F): CA 58.480 58.480 58.009 0.471 RESID 193 (F): CB 39.240 39.240 39.411 -0.171 RESID 193 (F): H 8.030 8.030 7.660 0.370 RESID 194 (Q): N 120.689 120.689 119.467 1.222 RESID 194 (Q): HA 4.250 4.250 2.670 1.580 RESID 194 (Q): C 175.890 175.890 176.711 -0.821 RESID 194 (Q): CA 56.257 56.257 57.297 -1.040 RESID 194 (Q): CB 29.571 29.571 27.656 1.915 RESID 194 (Q): H 8.190 8.190 6.637 1.553 N HA C CA CB H RESID 188 (Q): -1.109 0.312 -0.443 -1.331 1.918 -0.398 RESID 189 (F): 3.096 0.063 -0.745 0.204 1.528 0.852 RESID 190 (W): 1.547 -0.524 -1.093 -1.755 -1.403 -0.492 RESID 191 (K): 1.756 -0.267 -1.500 -3.321 -0.119 0.295 RESID 192 (N): -0.615 0.047 0.241 -2.082 0.028 -0.386 RESID 193 (F): 4.894 -0.289 -1.187 0.471 -0.171 0.370 RESID 194 (Q): 1.222 1.580 -0.821 -1.040 1.915 1.553 DATA CS_STAT_INFO N RMS: 2.410 ppm Count: 8 Average Difference: -1.609 +/- 1.918 ppm DATA CS_STAT_INFO HA RMS: 0.623 ppm Count: 8 Average Difference: -0.080 +/- 0.661 ppm DATA CS_STAT_INFO C RMS: 0.898 ppm Count: 8 Average Difference: 0.651 +/- 0.661 ppm DATA CS_STAT_INFO CA RMS: 1.654 ppm Count: 8 Average Difference: 1.034 +/- 1.381 ppm DATA CS_STAT_INFO CB RMS: 1.209 ppm Count: 8 Average Difference: -0.471 +/- 1.191 ppm DATA CS_STAT_INFO HN RMS: 0.700 ppm Count: 8 Average Difference: -0.232 +/- 0.705 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 187 (Y): N 120.720 120.720 116.867 3.853 RESID 187 (Y): HA 4.340 4.340 3.776 0.564 RESID 187 (Y): C 176.218 176.218 175.549 0.669 RESID 187 (Y): CA 58.970 58.970 57.997 0.973 RESID 187 (Y): CB 38.401 38.401 37.801 0.600 RESID 187 (Y): H 8.100 8.100 7.704 0.396 RESID 188 (Q): N 120.417 120.417 123.103 -2.686 RESID 188 (Q): HA 3.910 3.910 4.063 -0.153 RESID 188 (Q): C 176.288 176.288 176.959 -0.671 RESID 188 (Q): CA 56.782 56.782 58.201 -1.419 RESID 188 (Q): CB 28.607 28.607 26.893 1.714 RESID 188 (Q): H 8.170 8.170 8.769 -0.599 RESID 189 (F): N 120.153 120.153 114.780 5.373 RESID 189 (F): HA 4.380 4.380 4.451 -0.071 RESID 189 (F): C 176.196 176.196 176.500 -0.304 RESID 189 (F): CA 59.003 59.003 58.587 0.416 RESID 189 (F): CB 39.110 39.110 37.435 1.675 RESID 189 (F): H 7.960 7.960 6.996 0.964 RESID 190 (W): N 121.072 121.072 121.588 -0.516 RESID 190 (W): HA 4.500 4.500 5.226 -0.726 RESID 190 (W): C 176.298 176.298 177.841 -1.543 RESID 190 (W): CA 58.125 58.125 60.172 -2.047 RESID 190 (W): CB 29.268 29.268 31.237 -1.969 RESID 190 (W): H 7.880 7.880 8.396 -0.516 RESID 191 (K): N 121.958 121.958 120.379 1.579 RESID 191 (K): HA 3.950 3.950 4.263 -0.313 RESID 191 (K): C 176.686 176.686 178.386 -1.700 RESID 191 (K): CA 57.206 57.206 59.950 -2.744 RESID 191 (K): CB 32.499 32.499 32.451 0.048 RESID 191 (K): H 7.970 7.970 7.807 0.163 RESID 192 (N): N 117.983 117.983 118.395 -0.412 RESID 192 (N): HA 4.520 4.520 4.515 0.005 RESID 192 (N): C 176.762 176.762 176.453 0.309 RESID 192 (N): CA 53.752 53.752 55.651 -1.899 RESID 192 (N): CB 38.448 38.448 38.548 -0.100 RESID 192 (N): H 8.070 8.070 8.531 -0.461 RESID 193 (F): N 120.529 120.529 117.025 3.504 RESID 193 (F): HA 4.500 4.500 4.788 -0.288 RESID 193 (F): C 175.348 175.348 176.421 -1.073 RESID 193 (F): CA 58.480 58.480 57.640 0.840 RESID 193 (F): CB 39.240 39.240 39.700 -0.460 RESID 193 (F): H 8.030 8.030 7.512 0.518 RESID 194 (Q): N 120.689 120.689 118.613 2.076 RESID 194 (Q): HA 4.250 4.250 2.592 1.658 RESID 194 (Q): C 175.890 175.890 176.052 -0.162 RESID 194 (Q): CA 56.257 56.257 56.950 -0.693 RESID 194 (Q): CB 29.571 29.571 27.776 1.795 RESID 194 (Q): H 8.190 8.190 7.144 1.046 N HA C CA CB H RESID 188 (Q): -2.686 -0.153 -0.671 -1.419 1.714 -0.599 RESID 189 (F): 5.373 -0.071 -0.304 0.416 1.675 0.964 RESID 190 (W): -0.516 -0.726 -1.543 -2.047 -1.969 -0.516 RESID 191 (K): 1.579 -0.313 -1.700 -2.744 0.048 0.163 RESID 192 (N): -0.412 0.005 0.309 -1.899 -0.100 -0.461 RESID 193 (F): 3.504 -0.288 -1.073 0.840 -0.460 0.518 RESID 194 (Q): 2.076 1.658 -0.162 -0.693 1.795 1.046 DATA CS_STAT_INFO N RMS: 2.967 ppm Count: 8 Average Difference: -1.596 +/- 2.674 ppm DATA CS_STAT_INFO HA RMS: 0.690 ppm Count: 8 Average Difference: -0.084 +/- 0.732 ppm DATA CS_STAT_INFO C RMS: 0.970 ppm Count: 8 Average Difference: 0.559 +/- 0.848 ppm DATA CS_STAT_INFO CA RMS: 1.567 ppm Count: 8 Average Difference: 0.822 +/- 1.426 ppm DATA CS_STAT_INFO CB RMS: 1.295 ppm Count: 8 Average Difference: -0.413 +/- 1.313 ppm DATA CS_STAT_INFO HN RMS: 0.643 ppm Count: 8 Average Difference: -0.189 +/- 0.658 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 187 (Y): N 120.720 120.720 117.587 3.133 RESID 187 (Y): HA 4.340 4.340 4.547 -0.207 RESID 187 (Y): C 176.218 176.218 176.426 -0.208 RESID 187 (Y): CA 58.970 58.970 58.141 0.829 RESID 187 (Y): CB 38.401 38.401 38.288 0.113 RESID 187 (Y): H 8.100 8.100 7.143 0.957 RESID 188 (Q): N 120.417 120.417 121.481 -1.064 RESID 188 (Q): HA 3.910 3.910 4.080 -0.170 RESID 188 (Q): C 176.288 176.288 177.528 -1.240 RESID 188 (Q): CA 56.782 56.782 58.607 -1.825 RESID 188 (Q): CB 28.607 28.607 27.446 1.161 RESID 188 (Q): H 8.170 8.170 8.691 -0.521 RESID 189 (F): N 120.153 120.153 117.706 2.447 RESID 189 (F): HA 4.380 4.380 4.346 0.034 RESID 189 (F): C 176.196 176.196 177.203 -1.007 RESID 189 (F): CA 59.003 59.003 59.074 -0.071 RESID 189 (F): CB 39.110 39.110 37.736 1.374 RESID 189 (F): H 7.960 7.960 7.367 0.593 RESID 190 (W): N 121.072 121.072 118.868 2.204 RESID 190 (W): HA 4.500 4.500 4.970 -0.470 RESID 190 (W): C 176.298 176.298 177.675 -1.377 RESID 190 (W): CA 58.125 58.125 59.587 -1.462 RESID 190 (W): CB 29.268 29.268 31.286 -2.018 RESID 190 (W): H 7.880 7.880 8.587 -0.707 RESID 191 (K): N 121.958 121.958 120.358 1.600 RESID 191 (K): HA 3.950 3.950 4.335 -0.385 RESID 191 (K): C 176.686 176.686 178.711 -2.025 RESID 191 (K): CA 57.206 57.206 58.953 -1.747 RESID 191 (K): CB 32.499 32.499 31.869 0.630 RESID 191 (K): H 7.970 7.970 7.767 0.203 RESID 192 (N): N 117.983 117.983 117.208 0.775 RESID 192 (N): HA 4.520 4.520 4.521 -0.001 RESID 192 (N): C 176.762 176.762 176.538 0.224 RESID 192 (N): CA 53.752 53.752 55.514 -1.762 RESID 192 (N): CB 38.448 38.448 38.468 -0.020 RESID 192 (N): H 8.070 8.070 8.400 -0.330 RESID 193 (F): N 120.529 120.529 118.170 2.359 RESID 193 (F): HA 4.500 4.500 4.724 -0.224 RESID 193 (F): C 175.348 175.348 176.623 -1.275 RESID 193 (F): CA 58.480 58.480 57.877 0.603 RESID 193 (F): CB 39.240 39.240 39.602 -0.362 RESID 193 (F): H 8.030 8.030 7.511 0.519 RESID 194 (Q): N 120.689 120.689 118.803 1.886 RESID 194 (Q): HA 4.250 4.250 2.550 1.700 RESID 194 (Q): C 175.890 175.890 176.069 -0.179 RESID 194 (Q): CA 56.257 56.257 56.849 -0.592 RESID 194 (Q): CB 29.571 29.571 27.432 2.139 RESID 194 (Q): H 8.190 8.190 7.162 1.028 N HA C CA CB H RESID 188 (Q): -1.064 -0.170 -1.240 -1.825 1.161 -0.521 RESID 189 (F): 2.447 0.034 -1.007 -0.071 1.374 0.593 RESID 190 (W): 2.204 -0.470 -1.377 -1.462 -2.018 -0.707 RESID 191 (K): 1.600 -0.385 -2.025 -1.747 0.630 0.203 RESID 192 (N): 0.775 -0.001 0.224 -1.762 -0.020 -0.330 RESID 193 (F): 2.359 -0.224 -1.275 0.603 -0.362 0.519 RESID 194 (Q): 1.886 1.700 -0.179 -0.592 2.139 1.028 DATA CS_STAT_INFO N RMS: 2.064 ppm Count: 8 Average Difference: -1.668 +/- 1.300 ppm DATA CS_STAT_INFO HA RMS: 0.650 ppm Count: 8 Average Difference: -0.034 +/- 0.694 ppm DATA CS_STAT_INFO C RMS: 1.135 ppm Count: 8 Average Difference: 0.886 +/- 0.758 ppm DATA CS_STAT_INFO CA RMS: 1.276 ppm Count: 8 Average Difference: 0.753 +/- 1.101 ppm DATA CS_STAT_INFO CB RMS: 1.246 ppm Count: 8 Average Difference: -0.377 +/- 1.270 ppm DATA CS_STAT_INFO HN RMS: 0.663 ppm Count: 8 Average Difference: -0.218 +/- 0.669 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 187 (Y): N 120.720 120.720 120.975 -0.255 RESID 187 (Y): HA 4.340 4.340 4.411 -0.071 RESID 187 (Y): C 176.218 176.218 177.137 -0.919 RESID 187 (Y): CA 58.970 58.970 59.642 -0.673 RESID 187 (Y): CB 38.401 38.401 38.088 0.313 RESID 187 (Y): H 8.100 8.100 7.901 0.199 RESID 188 (Q): N 120.417 120.417 118.344 2.073 RESID 188 (Q): HA 3.910 3.910 3.414 0.496 RESID 188 (Q): C 176.288 176.288 177.580 -1.292 RESID 188 (Q): CA 56.782 56.782 57.873 -1.091 RESID 188 (Q): CB 28.607 28.607 26.870 1.737 RESID 188 (Q): H 8.170 8.170 7.460 0.710 RESID 189 (F): N 120.153 120.153 117.003 3.150 RESID 189 (F): HA 4.380 4.380 4.311 0.069 RESID 189 (F): C 176.196 176.196 176.962 -0.766 RESID 189 (F): CA 59.003 59.003 58.641 0.362 RESID 189 (F): CB 39.110 39.110 37.503 1.607 RESID 189 (F): H 7.960 7.960 7.695 0.265 RESID 190 (W): N 121.072 121.072 119.738 1.334 RESID 190 (W): HA 4.500 4.500 4.986 -0.486 RESID 190 (W): C 176.298 176.298 177.766 -1.468 RESID 190 (W): CA 58.125 58.125 60.100 -1.975 RESID 190 (W): CB 29.268 29.268 30.810 -1.542 RESID 190 (W): H 7.880 7.880 7.647 0.233 RESID 191 (K): N 121.958 121.958 120.394 1.564 RESID 191 (K): HA 3.950 3.950 4.307 -0.357 RESID 191 (K): C 176.686 176.686 178.311 -1.625 RESID 191 (K): CA 57.206 57.206 60.599 -3.393 RESID 191 (K): CB 32.499 32.499 32.688 -0.189 RESID 191 (K): H 7.970 7.970 7.824 0.146 RESID 192 (N): N 117.983 117.983 118.456 -0.473 RESID 192 (N): HA 4.520 4.520 4.501 0.019 RESID 192 (N): C 176.762 176.762 176.388 0.374 RESID 192 (N): CA 53.752 53.752 55.644 -1.892 RESID 192 (N): CB 38.448 38.448 38.502 -0.054 RESID 192 (N): H 8.070 8.070 8.593 -0.523 RESID 193 (F): N 120.529 120.529 117.230 3.299 RESID 193 (F): HA 4.500 4.500 4.752 -0.252 RESID 193 (F): C 175.348 175.348 176.578 -1.230 RESID 193 (F): CA 58.480 58.480 57.727 0.753 RESID 193 (F): CB 39.240 39.240 39.560 -0.320 RESID 193 (F): H 8.030 8.030 7.467 0.563 RESID 194 (Q): N 120.689 120.689 119.265 1.424 RESID 194 (Q): HA 4.250 4.250 2.662 1.588 RESID 194 (Q): C 175.890 175.890 175.734 0.156 RESID 194 (Q): CA 56.257 56.257 56.814 -0.557 RESID 194 (Q): CB 29.571 29.571 27.559 2.012 RESID 194 (Q): H 8.190 8.190 6.999 1.191 N HA C CA CB H RESID 188 (Q): 2.073 0.496 -1.292 -1.091 1.737 0.710 RESID 189 (F): 3.150 0.069 -0.766 0.362 1.607 0.265 RESID 190 (W): 1.334 -0.486 -1.468 -1.975 -1.542 0.233 RESID 191 (K): 1.564 -0.357 -1.625 -3.393 -0.189 0.146 RESID 192 (N): -0.473 0.019 0.374 -1.892 -0.054 -0.523 RESID 193 (F): 3.299 -0.252 -1.230 0.753 -0.320 0.563 RESID 194 (Q): 1.424 1.588 0.156 -0.557 2.012 1.191 DATA CS_STAT_INFO N RMS: 1.989 ppm Count: 8 Average Difference: -1.515 +/- 1.378 ppm DATA CS_STAT_INFO HA RMS: 0.633 ppm Count: 8 Average Difference: -0.126 +/- 0.663 ppm DATA CS_STAT_INFO C RMS: 1.094 ppm Count: 8 Average Difference: 0.846 +/- 0.741 ppm DATA CS_STAT_INFO CA RMS: 1.645 ppm Count: 8 Average Difference: 1.058 +/- 1.346 ppm DATA CS_STAT_INFO CB RMS: 1.238 ppm Count: 8 Average Difference: -0.445 +/- 1.235 ppm DATA CS_STAT_INFO HN RMS: 0.581 ppm Count: 8 Average Difference: -0.348 +/- 0.497 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 187 (Y): N 120.720 120.720 118.709 2.011 RESID 187 (Y): HA 4.340 4.340 4.745 -0.405 RESID 187 (Y): C 176.218 176.218 176.204 0.014 RESID 187 (Y): CA 58.970 58.970 59.007 -0.037 RESID 187 (Y): CB 38.401 38.401 38.175 0.226 RESID 187 (Y): H 8.100 8.100 7.964 0.136 RESID 188 (Q): N 120.417 120.417 119.906 0.511 RESID 188 (Q): HA 3.910 3.910 2.777 1.133 RESID 188 (Q): C 176.288 176.288 176.957 -0.669 RESID 188 (Q): CA 56.782 56.782 57.821 -1.039 RESID 188 (Q): CB 28.607 28.607 26.408 2.199 RESID 188 (Q): H 8.170 8.170 8.197 -0.027 RESID 189 (F): N 120.153 120.153 118.187 1.966 RESID 189 (F): HA 4.380 4.380 4.289 0.091 RESID 189 (F): C 176.196 176.196 176.795 -0.599 RESID 189 (F): CA 59.003 59.003 59.267 -0.264 RESID 189 (F): CB 39.110 39.110 37.760 1.350 RESID 189 (F): H 7.960 7.960 7.057 0.903 RESID 190 (W): N 121.072 121.072 116.317 4.755 RESID 190 (W): HA 4.500 4.500 5.090 -0.590 RESID 190 (W): C 176.298 176.298 177.103 -0.805 RESID 190 (W): CA 58.125 58.125 57.105 1.020 RESID 190 (W): CB 29.268 29.268 30.043 -0.775 RESID 190 (W): H 7.880 7.880 7.824 0.056 RESID 191 (K): N 121.958 121.958 123.141 -1.183 RESID 191 (K): HA 3.950 3.950 2.870 1.080 RESID 191 (K): C 176.686 176.686 177.466 -0.780 RESID 191 (K): CA 57.206 57.206 58.509 -1.303 RESID 191 (K): CB 32.499 32.499 30.864 1.635 RESID 191 (K): H 7.970 7.970 6.087 1.883 RESID 192 (N): N 117.983 117.983 117.393 0.590 RESID 192 (N): HA 4.520 4.520 4.359 0.161 RESID 192 (N): C 176.762 176.762 176.521 0.241 RESID 192 (N): CA 53.752 53.752 55.366 -1.614 RESID 192 (N): CB 38.448 38.448 38.193 0.255 RESID 192 (N): H 8.070 8.070 7.968 0.102 RESID 193 (F): N 120.529 120.529 117.659 2.870 RESID 193 (F): HA 4.500 4.500 4.865 -0.365 RESID 193 (F): C 175.348 175.348 176.651 -1.303 RESID 193 (F): CA 58.480 58.480 57.514 0.966 RESID 193 (F): CB 39.240 39.240 39.777 -0.537 RESID 193 (F): H 8.030 8.030 7.281 0.749 RESID 194 (Q): N 120.689 120.689 119.397 1.292 RESID 194 (Q): HA 4.250 4.250 3.486 0.764 RESID 194 (Q): C 175.890 175.890 176.412 -0.522 RESID 194 (Q): CA 56.257 56.257 57.487 -1.230 RESID 194 (Q): CB 29.571 29.571 28.076 1.495 RESID 194 (Q): H 8.190 8.190 7.478 0.712 N HA C CA CB H RESID 188 (Q): 0.511 1.133 -0.669 -1.039 2.199 -0.027 RESID 189 (F): 1.966 0.091 -0.599 -0.264 1.350 0.903 RESID 190 (W): 4.755 -0.590 -0.805 1.020 -0.775 0.056 RESID 191 (K): -1.183 1.080 -0.780 -1.303 1.635 1.883 RESID 192 (N): 0.590 0.161 0.241 -1.614 0.255 0.102 RESID 193 (F): 2.870 -0.365 -1.303 0.966 -0.537 0.749 RESID 194 (Q): 1.292 0.764 -0.522 -1.230 1.495 0.712 DATA CS_STAT_INFO N RMS: 2.303 ppm Count: 8 Average Difference: -1.602 +/- 1.769 ppm DATA CS_STAT_INFO HA RMS: 0.681 ppm Count: 8 Average Difference: -0.234 +/- 0.684 ppm DATA CS_STAT_INFO C RMS: 0.715 ppm Count: 8 Average Difference: 0.553 +/- 0.485 ppm DATA CS_STAT_INFO CA RMS: 1.057 ppm Count: 8 Average Difference: 0.438 +/- 1.029 ppm DATA CS_STAT_INFO CB RMS: 1.254 ppm Count: 8 Average Difference: -0.731 +/- 1.089 ppm DATA CS_STAT_INFO HN RMS: 0.826 ppm Count: 8 Average Difference: -0.564 +/- 0.645 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 187 (Y): N 120.720 120.720 116.754 3.966 RESID 187 (Y): HA 4.340 4.340 4.696 -0.356 RESID 187 (Y): C 176.218 176.218 175.044 1.174 RESID 187 (Y): CA 58.970 58.970 58.451 0.519 RESID 187 (Y): CB 38.401 38.401 37.877 0.524 RESID 187 (Y): H 8.100 8.100 7.522 0.578 RESID 188 (Q): N 120.417 120.417 120.278 0.139 RESID 188 (Q): HA 3.910 3.910 2.790 1.120 RESID 188 (Q): C 176.288 176.288 176.602 -0.314 RESID 188 (Q): CA 56.782 56.782 56.967 -0.184 RESID 188 (Q): CB 28.607 28.607 25.992 2.615 RESID 188 (Q): H 8.170 8.170 7.301 0.869 RESID 189 (F): N 120.153 120.153 119.610 0.543 RESID 189 (F): HA 4.380 4.380 4.116 0.264 RESID 189 (F): C 176.196 176.196 177.242 -1.046 RESID 189 (F): CA 59.003 59.003 60.737 -1.734 RESID 189 (F): CB 39.110 39.110 37.874 1.236 RESID 189 (F): H 7.960 7.960 7.007 0.953 RESID 190 (W): N 121.072 121.072 115.729 5.343 RESID 190 (W): HA 4.500 4.500 4.103 0.397 RESID 190 (W): C 176.298 176.298 177.050 -0.752 RESID 190 (W): CA 58.125 58.125 56.424 1.701 RESID 190 (W): CB 29.268 29.268 29.542 -0.274 RESID 190 (W): H 7.880 7.880 7.079 0.801 RESID 191 (K): N 121.958 121.958 123.102 -1.144 RESID 191 (K): HA 3.950 3.950 4.009 -0.059 RESID 191 (K): C 176.686 176.686 177.695 -1.009 RESID 191 (K): CA 57.206 57.206 59.002 -1.796 RESID 191 (K): CB 32.499 32.499 31.114 1.385 RESID 191 (K): H 7.970 7.970 6.170 1.800 RESID 192 (N): N 117.983 117.983 117.152 0.831 RESID 192 (N): HA 4.520 4.520 4.348 0.172 RESID 192 (N): C 176.762 176.762 176.374 0.388 RESID 192 (N): CA 53.752 53.752 55.188 -1.436 RESID 192 (N): CB 38.448 38.448 38.359 0.089 RESID 192 (N): H 8.070 8.070 7.568 0.502 RESID 193 (F): N 120.529 120.529 113.242 7.287 RESID 193 (F): HA 4.500 4.500 4.896 -0.396 RESID 193 (F): C 175.348 175.348 176.674 -1.326 RESID 193 (F): CA 58.480 58.480 57.251 1.229 RESID 193 (F): CB 39.240 39.240 39.078 0.162 RESID 193 (F): H 8.030 8.030 6.903 1.127 RESID 194 (Q): N 120.689 120.689 121.284 -0.595 RESID 194 (Q): HA 4.250 4.250 4.245 0.005 RESID 194 (Q): C 175.890 175.890 176.871 -0.981 RESID 194 (Q): CA 56.257 56.257 58.947 -2.690 RESID 194 (Q): CB 29.571 29.571 29.085 0.486 RESID 194 (Q): H 8.190 8.190 8.319 -0.129 N HA C CA CB H RESID 188 (Q): 0.139 1.120 -0.314 -0.184 2.615 0.869 RESID 189 (F): 0.543 0.264 -1.046 -1.734 1.236 0.953 RESID 190 (W): 5.343 0.397 -0.752 1.701 -0.274 0.801 RESID 191 (K): -1.144 -0.059 -1.009 -1.796 1.385 1.800 RESID 192 (N): 0.831 0.172 0.388 -1.436 0.089 0.502 RESID 193 (F): 7.287 -0.396 -1.326 1.229 0.162 1.127 RESID 194 (Q): -0.595 0.005 -0.981 -2.690 0.486 -0.129 DATA CS_STAT_INFO N RMS: 3.536 ppm Count: 8 Average Difference: -2.046 +/- 3.083 ppm DATA CS_STAT_INFO HA RMS: 0.474 ppm Count: 8 Average Difference: -0.143 +/- 0.483 ppm DATA CS_STAT_INFO C RMS: 0.937 ppm Count: 8 Average Difference: 0.483 +/- 0.858 ppm DATA CS_STAT_INFO CA RMS: 1.591 ppm Count: 8 Average Difference: 0.549 +/- 1.596 ppm DATA CS_STAT_INFO CB RMS: 1.168 ppm Count: 8 Average Difference: -0.778 +/- 0.931 ppm DATA CS_STAT_INFO HN RMS: 0.963 ppm Count: 8 Average Difference: -0.813 +/- 0.552 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 187 (Y): N 120.720 120.720 116.957 3.763 RESID 187 (Y): HA 4.340 4.340 3.906 0.434 RESID 187 (Y): C 176.218 176.218 174.966 1.252 RESID 187 (Y): CA 58.970 58.970 58.180 0.790 RESID 187 (Y): CB 38.401 38.401 37.780 0.621 RESID 187 (Y): H 8.100 8.100 7.427 0.673 RESID 188 (Q): N 120.417 120.417 122.238 -1.821 RESID 188 (Q): HA 3.910 3.910 3.723 0.187 RESID 188 (Q): C 176.288 176.288 176.785 -0.497 RESID 188 (Q): CA 56.782 56.782 57.385 -0.603 RESID 188 (Q): CB 28.607 28.607 26.128 2.479 RESID 188 (Q): H 8.170 8.170 7.090 1.080 RESID 189 (F): N 120.153 120.153 115.001 5.152 RESID 189 (F): HA 4.380 4.380 4.304 0.076 RESID 189 (F): C 176.196 176.196 176.459 -0.263 RESID 189 (F): CA 59.003 59.003 58.874 0.129 RESID 189 (F): CB 39.110 39.110 37.312 1.798 RESID 189 (F): H 7.960 7.960 6.810 1.150 RESID 190 (W): N 121.072 121.072 121.454 -0.382 RESID 190 (W): HA 4.500 4.500 5.154 -0.654 RESID 190 (W): C 176.298 176.298 177.890 -1.592 RESID 190 (W): CA 58.125 58.125 60.014 -1.889 RESID 190 (W): CB 29.268 29.268 31.367 -2.099 RESID 190 (W): H 7.880 7.880 8.189 -0.309 RESID 191 (K): N 121.958 121.958 120.301 1.657 RESID 191 (K): HA 3.950 3.950 4.305 -0.355 RESID 191 (K): C 176.686 176.686 178.505 -1.819 RESID 191 (K): CA 57.206 57.206 60.888 -3.682 RESID 191 (K): CB 32.499 32.499 32.739 -0.240 RESID 191 (K): H 7.970 7.970 7.776 0.194 RESID 192 (N): N 117.983 117.983 117.982 0.001 RESID 192 (N): HA 4.520 4.520 4.507 0.013 RESID 192 (N): C 176.762 176.762 176.399 0.363 RESID 192 (N): CA 53.752 53.752 55.645 -1.893 RESID 192 (N): CB 38.448 38.448 38.543 -0.095 RESID 192 (N): H 8.070 8.070 8.431 -0.361 RESID 193 (F): N 120.529 120.529 116.257 4.272 RESID 193 (F): HA 4.500 4.500 4.867 -0.367 RESID 193 (F): C 175.348 175.348 176.567 -1.219 RESID 193 (F): CA 58.480 58.480 57.306 1.174 RESID 193 (F): CB 39.240 39.240 39.941 -0.701 RESID 193 (F): H 8.030 8.030 7.415 0.615 RESID 194 (Q): N 120.689 120.689 119.256 1.433 RESID 194 (Q): HA 4.250 4.250 2.527 1.723 RESID 194 (Q): C 175.890 175.890 175.922 -0.032 RESID 194 (Q): CA 56.257 56.257 57.112 -0.855 RESID 194 (Q): CB 29.571 29.571 27.793 1.778 RESID 194 (Q): H 8.190 8.190 7.586 0.604 N HA C CA CB H RESID 188 (Q): -1.821 0.187 -0.497 -0.603 2.479 1.080 RESID 189 (F): 5.152 0.076 -0.263 0.129 1.798 1.150 RESID 190 (W): -0.382 -0.654 -1.592 -1.889 -2.099 -0.309 RESID 191 (K): 1.657 -0.355 -1.819 -3.682 -0.240 0.194 RESID 192 (N): 0.001 0.013 0.363 -1.893 -0.095 -0.361 RESID 193 (F): 4.272 -0.367 -1.219 1.174 -0.701 0.615 RESID 194 (Q): 1.433 1.723 -0.032 -0.855 1.778 0.604 DATA CS_STAT_INFO N RMS: 2.899 ppm Count: 8 Average Difference: -1.759 +/- 2.463 ppm DATA CS_STAT_INFO HA RMS: 0.697 ppm Count: 8 Average Difference: -0.132 +/- 0.731 ppm DATA CS_STAT_INFO C RMS: 1.081 ppm Count: 8 Average Difference: 0.476 +/- 1.037 ppm DATA CS_STAT_INFO CA RMS: 1.726 ppm Count: 8 Average Difference: 0.854 +/- 1.603 ppm DATA CS_STAT_INFO CB RMS: 1.495 ppm Count: 8 Average Difference: -0.443 +/- 1.527 ppm DATA CS_STAT_INFO HN RMS: 0.702 ppm Count: 8 Average Difference: -0.456 +/- 0.572 ppm