For BMRB entry 17870: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (T): N 114.800 114.800 117.885 -3.085 RESID 3 (T): HA 4.500 4.500 4.866 -0.366 RESID 3 (T): CA 61.800 61.800 61.550 0.251 RESID 3 (T): CB 70.040 70.040 71.791 -1.752 RESID 3 (T): H 8.300 8.300 8.643 -0.343 RESID 4 (T): N 115.600 115.600 115.685 -0.085 RESID 4 (T): HA 4.740 4.740 4.623 0.117 RESID 4 (T): CA 59.810 59.810 60.788 -0.978 RESID 4 (T): CB 79.330 79.330 70.342 8.988 RESID 4 (T): H 8.510 8.510 8.068 0.442 RESID 5 (T): N 113.500 113.500 113.929 -0.429 RESID 5 (T): HA 4.670 4.670 4.602 0.068 RESID 5 (T): CA 58.400 58.400 59.811 -1.411 RESID 5 (T): CB 77.070 77.070 68.977 8.093 RESID 5 (T): H 8.670 8.670 8.044 0.626 RESID 6 (P): HA 4.410 4.410 4.293 0.117 RESID 6 (P): CA 62.410 62.410 63.503 -1.093 RESID 6 (P): CB 32.250 32.250 31.271 0.979 RESID 7 (L): HA 4.120 4.120 3.887 0.233 RESID 7 (L): CA 55.560 55.560 57.059 -1.499 RESID 7 (L): H 8.190 8.190 8.094 0.096 N HA C CA CB H RESID 4 (T): -0.085 0.117 ----- -0.978 8.988 0.442 RESID 5 (T): -0.429 0.068 ----- -1.411 8.093 0.626 RESID 6 (P): ----- 0.117 ----- -1.093 0.979 ----- RESID 7 (L): ----- 0.233 ----- -1.499 ----- 0.096 DATA CS_STAT_INFO N RMS: 1.799 ppm Count: 3 Average Difference: 1.200 +/- 1.642 ppm DATA CS_STAT_INFO HA RMS: 0.210 ppm Count: 5 Average Difference: -0.034 +/- 0.232 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: 1.136 ppm Count: 5 Average Difference: 0.946 +/- 0.703 ppm DATA CS_STAT_INFO CB RMS: 6.130 ppm Count: 4 Average Difference: -4.077 +/- 5.285 ppm DATA CS_STAT_INFO HN RMS: 0.423 ppm Count: 4 Average Difference: -0.205 +/- 0.427 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (T): N 114.800 114.800 113.476 1.324 RESID 3 (T): HA 4.500 4.500 4.894 -0.394 RESID 3 (T): CA 61.800 61.800 61.218 0.582 RESID 3 (T): CB 70.040 70.040 71.324 -1.284 RESID 3 (T): H 8.300 8.300 8.162 0.138 RESID 4 (T): N 115.600 115.600 115.055 0.545 RESID 4 (T): HA 4.740 4.740 4.568 0.172 RESID 4 (T): CA 59.810 59.810 61.453 -1.643 RESID 4 (T): CB 79.330 79.330 69.631 9.699 RESID 4 (T): H 8.510 8.510 8.132 0.378 RESID 5 (T): N 113.500 113.500 113.621 -0.121 RESID 5 (T): HA 4.670 4.670 4.620 0.050 RESID 5 (T): CA 58.400 58.400 59.686 -1.286 RESID 5 (T): CB 77.070 77.070 68.350 8.720 RESID 5 (T): H 8.670 8.670 8.132 0.538 RESID 6 (P): HA 4.410 4.410 4.283 0.127 RESID 6 (P): CA 62.410 62.410 63.929 -1.520 RESID 6 (P): CB 32.250 32.250 30.040 2.210 RESID 7 (L): HA 4.120 4.120 4.506 -0.386 RESID 7 (L): CA 55.560 55.560 54.496 1.064 RESID 7 (L): H 8.190 8.190 8.038 0.152 N HA C CA CB H RESID 4 (T): 0.545 0.172 ----- -1.643 9.699 0.378 RESID 5 (T): -0.121 0.050 ----- -1.286 8.720 0.538 RESID 6 (P): ----- 0.127 ----- -1.520 2.210 ----- RESID 7 (L): ----- -0.386 ----- 1.064 ----- 0.152 DATA CS_STAT_INFO N RMS: 0.830 ppm Count: 3 Average Difference: -0.583 +/- 0.723 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 5 Average Difference: 0.086 +/- 0.281 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.275 ppm Count: 5 Average Difference: 0.560 +/- 1.281 ppm DATA CS_STAT_INFO CB RMS: 6.645 ppm Count: 4 Average Difference: -4.836 +/- 5.263 ppm DATA CS_STAT_INFO HN RMS: 0.344 ppm Count: 4 Average Difference: -0.301 +/- 0.192 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (T): N 114.800 114.800 114.928 -0.128 RESID 3 (T): HA 4.500 4.500 4.583 -0.083 RESID 3 (T): CA 61.800 61.800 61.802 -0.002 RESID 3 (T): CB 70.040 70.040 70.523 -0.483 RESID 3 (T): H 8.300 8.300 8.133 0.167 RESID 4 (T): N 115.600 115.600 116.534 -0.934 RESID 4 (T): HA 4.740 4.740 4.734 0.006 RESID 4 (T): CA 59.810 59.810 61.512 -1.702 RESID 4 (T): CB 79.330 79.330 70.722 8.608 RESID 4 (T): H 8.510 8.510 8.263 0.247 RESID 5 (T): N 113.500 113.500 114.793 -1.293 RESID 5 (T): HA 4.670 4.670 4.641 0.029 RESID 5 (T): CA 58.400 58.400 59.027 -0.627 RESID 5 (T): CB 77.070 77.070 69.289 7.781 RESID 5 (T): H 8.670 8.670 8.202 0.468 RESID 6 (P): HA 4.410 4.410 4.316 0.094 RESID 6 (P): CA 62.410 62.410 63.785 -1.375 RESID 6 (P): CB 32.250 32.250 30.607 1.643 RESID 7 (L): HA 4.120 4.120 4.447 -0.327 RESID 7 (L): CA 55.560 55.560 55.130 0.430 RESID 7 (L): H 8.190 8.190 7.927 0.263 N HA C CA CB H RESID 4 (T): -0.934 0.006 ----- -1.702 8.608 0.247 RESID 5 (T): -1.293 0.029 ----- -0.627 7.781 0.468 RESID 6 (P): ----- 0.094 ----- -1.375 1.643 ----- RESID 7 (L): ----- -0.327 ----- 0.430 ----- 0.263 DATA CS_STAT_INFO N RMS: 0.924 ppm Count: 3 Average Difference: 0.785 +/- 0.597 ppm DATA CS_STAT_INFO HA RMS: 0.157 ppm Count: 5 Average Difference: 0.056 +/- 0.164 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: 1.036 ppm Count: 5 Average Difference: 0.655 +/- 0.897 ppm DATA CS_STAT_INFO CB RMS: 5.865 ppm Count: 4 Average Difference: -4.387 +/- 4.494 ppm DATA CS_STAT_INFO HN RMS: 0.307 ppm Count: 4 Average Difference: -0.286 +/- 0.128 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (T): N 114.800 114.800 115.787 -0.987 RESID 3 (T): HA 4.500 4.500 4.908 -0.408 RESID 3 (T): CA 61.800 61.800 61.946 -0.146 RESID 3 (T): CB 70.040 70.040 71.272 -1.232 RESID 3 (T): H 8.300 8.300 8.592 -0.292 RESID 4 (T): N 115.600 115.600 113.582 2.018 RESID 4 (T): HA 4.740 4.740 4.730 0.010 RESID 4 (T): CA 59.810 59.810 61.013 -1.203 RESID 4 (T): CB 79.330 79.330 71.126 8.204 RESID 4 (T): H 8.510 8.510 8.510 -0.000 RESID 5 (T): N 113.500 113.500 114.269 -0.769 RESID 5 (T): HA 4.670 4.670 4.642 0.028 RESID 5 (T): CA 58.400 58.400 59.163 -0.763 RESID 5 (T): CB 77.070 77.070 68.705 8.365 RESID 5 (T): H 8.670 8.670 7.993 0.677 RESID 6 (P): HA 4.410 4.410 4.533 -0.123 RESID 6 (P): CA 62.410 62.410 63.205 -0.795 RESID 6 (P): CB 32.250 32.250 30.202 2.048 RESID 7 (L): HA 4.120 4.120 4.547 -0.427 RESID 7 (L): CA 55.560 55.560 54.781 0.779 RESID 7 (L): H 8.190 8.190 7.949 0.241 N HA C CA CB H RESID 4 (T): 2.018 0.010 ----- -1.203 8.204 -0.000 RESID 5 (T): -0.769 0.028 ----- -0.763 8.365 0.677 RESID 6 (P): ----- -0.123 ----- -0.795 2.048 ----- RESID 7 (L): ----- -0.427 ----- 0.779 ----- 0.241 DATA CS_STAT_INFO N RMS: 1.371 ppm Count: 3 Average Difference: -0.087 +/- 1.676 ppm DATA CS_STAT_INFO HA RMS: 0.270 ppm Count: 5 Average Difference: 0.184 +/- 0.221 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: 0.811 ppm Count: 5 Average Difference: 0.426 +/- 0.772 ppm DATA CS_STAT_INFO CB RMS: 5.979 ppm Count: 4 Average Difference: -4.346 +/- 4.741 ppm DATA CS_STAT_INFO HN RMS: 0.388 ppm Count: 4 Average Difference: -0.157 +/- 0.410 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (T): N 114.800 114.800 115.017 -0.217 RESID 3 (T): HA 4.500 4.500 4.941 -0.441 RESID 3 (T): CA 61.800 61.800 61.945 -0.145 RESID 3 (T): CB 70.040 70.040 71.712 -1.672 RESID 3 (T): H 8.300 8.300 8.412 -0.112 RESID 4 (T): N 115.600 115.600 114.304 1.296 RESID 4 (T): HA 4.740 4.740 4.587 0.153 RESID 4 (T): CA 59.810 59.810 61.150 -1.340 RESID 4 (T): CB 79.330 79.330 70.237 9.093 RESID 4 (T): H 8.510 8.510 8.020 0.490 RESID 5 (T): N 113.500 113.500 112.990 0.510 RESID 5 (T): HA 4.670 4.670 4.586 0.084 RESID 5 (T): CA 58.400 58.400 58.919 -0.519 RESID 5 (T): CB 77.070 77.070 68.697 8.373 RESID 5 (T): H 8.670 8.670 8.090 0.580 RESID 6 (P): HA 4.410 4.410 4.242 0.168 RESID 6 (P): CA 62.410 62.410 63.117 -0.707 RESID 6 (P): CB 32.250 32.250 30.404 1.846 RESID 7 (L): HA 4.120 4.120 3.896 0.224 RESID 7 (L): CA 55.560 55.560 55.594 -0.034 RESID 7 (L): H 8.190 8.190 8.466 -0.276 N HA C CA CB H RESID 4 (T): 1.296 0.153 ----- -1.340 9.093 0.490 RESID 5 (T): 0.510 0.084 ----- -0.519 8.373 0.580 RESID 6 (P): ----- 0.168 ----- -0.707 1.846 ----- RESID 7 (L): ----- 0.224 ----- -0.034 ----- -0.276 DATA CS_STAT_INFO N RMS: 0.814 ppm Count: 3 Average Difference: -0.530 +/- 0.757 ppm DATA CS_STAT_INFO HA RMS: 0.246 ppm Count: 5 Average Difference: -0.037 +/- 0.272 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: 0.719 ppm Count: 5 Average Difference: 0.549 +/- 0.520 ppm DATA CS_STAT_INFO CB RMS: 6.304 ppm Count: 4 Average Difference: -4.410 +/- 5.202 ppm DATA CS_STAT_INFO HN RMS: 0.408 ppm Count: 4 Average Difference: -0.171 +/- 0.428 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (T): N 114.800 114.800 115.625 -0.825 RESID 3 (T): HA 4.500 4.500 4.628 -0.128 RESID 3 (T): CA 61.800 61.800 62.773 -0.973 RESID 3 (T): CB 70.040 70.040 69.694 0.346 RESID 3 (T): H 8.300 8.300 8.279 0.021 RESID 4 (T): N 115.600 115.600 117.974 -2.374 RESID 4 (T): HA 4.740 4.740 4.750 -0.010 RESID 4 (T): CA 59.810 59.810 61.272 -1.462 RESID 4 (T): CB 79.330 79.330 69.582 9.748 RESID 4 (T): H 8.510 8.510 8.317 0.193 RESID 5 (T): N 113.500 113.500 115.205 -1.705 RESID 5 (T): HA 4.670 4.670 4.734 -0.064 RESID 5 (T): CA 58.400 58.400 59.434 -1.034 RESID 5 (T): CB 77.070 77.070 68.994 8.076 RESID 5 (T): H 8.670 8.670 7.946 0.724 RESID 6 (P): HA 4.410 4.410 4.519 -0.109 RESID 6 (P): CA 62.410 62.410 62.865 -0.455 RESID 6 (P): CB 32.250 32.250 31.412 0.838 RESID 7 (L): HA 4.120 4.120 4.291 -0.171 RESID 7 (L): CA 55.560 55.560 55.001 0.559 RESID 7 (L): H 8.190 8.190 7.504 0.686 N HA C CA CB H RESID 4 (T): -2.374 -0.010 ----- -1.462 9.748 0.193 RESID 5 (T): -1.705 -0.064 ----- -1.034 8.076 0.724 RESID 6 (P): ----- -0.109 ----- -0.455 0.838 ----- RESID 7 (L): ----- -0.171 ----- 0.559 ----- 0.686 DATA CS_STAT_INFO N RMS: 1.753 ppm Count: 3 Average Difference: 1.635 +/- 0.777 ppm DATA CS_STAT_INFO HA RMS: 0.111 ppm Count: 5 Average Difference: 0.097 +/- 0.062 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: 0.967 ppm Count: 5 Average Difference: 0.673 +/- 0.776 ppm DATA CS_STAT_INFO CB RMS: 6.346 ppm Count: 4 Average Difference: -4.752 +/- 4.856 ppm DATA CS_STAT_INFO HN RMS: 0.508 ppm Count: 4 Average Difference: -0.406 +/- 0.353 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (T): N 114.800 114.800 117.086 -2.286 RESID 3 (T): HA 4.500 4.500 4.558 -0.058 RESID 3 (T): CA 61.800 61.800 62.313 -0.513 RESID 3 (T): CB 70.040 70.040 69.535 0.505 RESID 3 (T): H 8.300 8.300 8.095 0.205 RESID 4 (T): N 115.600 115.600 115.509 0.091 RESID 4 (T): HA 4.740 4.740 4.553 0.187 RESID 4 (T): CA 59.810 59.810 60.764 -0.954 RESID 4 (T): CB 79.330 79.330 70.678 8.652 RESID 4 (T): H 8.510 8.510 7.927 0.583 RESID 5 (T): N 113.500 113.500 113.742 -0.242 RESID 5 (T): HA 4.670 4.670 4.592 0.078 RESID 5 (T): CA 58.400 58.400 59.534 -1.134 RESID 5 (T): CB 77.070 77.070 68.906 8.164 RESID 5 (T): H 8.670 8.670 8.026 0.644 RESID 6 (P): HA 4.410 4.410 4.287 0.123 RESID 6 (P): CA 62.410 62.410 63.475 -1.065 RESID 6 (P): CB 32.250 32.250 31.276 0.974 RESID 7 (L): HA 4.120 4.120 3.874 0.246 RESID 7 (L): CA 55.560 55.560 57.021 -1.461 RESID 7 (L): H 8.190 8.190 8.129 0.061 N HA C CA CB H RESID 4 (T): 0.091 0.187 ----- -0.954 8.652 0.583 RESID 5 (T): -0.242 0.078 ----- -1.134 8.164 0.644 RESID 6 (P): ----- 0.123 ----- -1.065 0.974 ----- RESID 7 (L): ----- 0.246 ----- -1.461 ----- 0.061 DATA CS_STAT_INFO N RMS: 1.328 ppm Count: 3 Average Difference: 0.812 +/- 1.287 ppm DATA CS_STAT_INFO HA RMS: 0.155 ppm Count: 5 Average Difference: -0.115 +/- 0.116 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: 1.070 ppm Count: 5 Average Difference: 1.025 +/- 0.343 ppm DATA CS_STAT_INFO CB RMS: 5.973 ppm Count: 4 Average Difference: -4.574 +/- 4.436 ppm DATA CS_STAT_INFO HN RMS: 0.447 ppm Count: 4 Average Difference: -0.373 +/- 0.285 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (T): N 114.800 114.800 118.460 -3.660 RESID 3 (T): HA 4.500 4.500 4.519 -0.019 RESID 3 (T): CA 61.800 61.800 61.912 -0.112 RESID 3 (T): CB 70.040 70.040 69.686 0.354 RESID 3 (T): H 8.300 8.300 8.105 0.195 RESID 4 (T): N 115.600 115.600 116.259 -0.659 RESID 4 (T): HA 4.740 4.740 4.523 0.217 RESID 4 (T): CA 59.810 59.810 60.864 -1.054 RESID 4 (T): CB 79.330 79.330 69.916 9.414 RESID 4 (T): H 8.510 8.510 8.254 0.256 RESID 5 (T): N 113.500 113.500 113.885 -0.385 RESID 5 (T): HA 4.670 4.670 4.618 0.052 RESID 5 (T): CA 58.400 58.400 59.608 -1.208 RESID 5 (T): CB 77.070 77.070 68.932 8.138 RESID 5 (T): H 8.670 8.670 8.059 0.611 RESID 6 (P): HA 4.410 4.410 4.357 0.053 RESID 6 (P): CA 62.410 62.410 63.261 -0.851 RESID 6 (P): CB 32.250 32.250 31.577 0.673 RESID 7 (L): HA 4.120 4.120 4.376 -0.256 RESID 7 (L): CA 55.560 55.560 54.228 1.332 RESID 7 (L): H 8.190 8.190 7.529 0.661 N HA C CA CB H RESID 4 (T): -0.659 0.217 ----- -1.054 9.414 0.256 RESID 5 (T): -0.385 0.052 ----- -1.208 8.138 0.611 RESID 6 (P): ----- 0.053 ----- -0.851 0.673 ----- RESID 7 (L): ----- -0.256 ----- 1.332 ----- 0.661 DATA CS_STAT_INFO N RMS: 2.159 ppm Count: 3 Average Difference: 1.568 +/- 1.817 ppm DATA CS_STAT_INFO HA RMS: 0.154 ppm Count: 5 Average Difference: -0.009 +/- 0.172 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: 1.008 ppm Count: 5 Average Difference: 0.378 +/- 1.044 ppm DATA CS_STAT_INFO CB RMS: 6.234 ppm Count: 4 Average Difference: -4.645 +/- 4.801 ppm DATA CS_STAT_INFO HN RMS: 0.478 ppm Count: 4 Average Difference: -0.431 +/- 0.239 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (T): N 114.800 114.800 114.936 -0.136 RESID 3 (T): HA 4.500 4.500 4.679 -0.179 RESID 3 (T): CA 61.800 61.800 62.616 -0.816 RESID 3 (T): CB 70.040 70.040 70.056 -0.016 RESID 3 (T): H 8.300 8.300 8.361 -0.061 RESID 4 (T): N 115.600 115.600 116.414 -0.814 RESID 4 (T): HA 4.740 4.740 4.803 -0.063 RESID 4 (T): CA 59.810 59.810 60.861 -1.051 RESID 4 (T): CB 79.330 79.330 70.058 9.271 RESID 4 (T): H 8.510 8.510 8.194 0.316 RESID 5 (T): N 113.500 113.500 115.375 -1.875 RESID 5 (T): HA 4.670 4.670 4.631 0.039 RESID 5 (T): CA 58.400 58.400 60.360 -1.960 RESID 5 (T): CB 77.070 77.070 68.779 8.291 RESID 5 (T): H 8.670 8.670 8.044 0.626 RESID 6 (P): HA 4.410 4.410 4.535 -0.125 RESID 6 (P): CA 62.410 62.410 62.732 -0.322 RESID 6 (P): CB 32.250 32.250 32.001 0.249 RESID 7 (L): HA 4.120 4.120 4.376 -0.256 RESID 7 (L): CA 55.560 55.560 55.207 0.353 RESID 7 (L): H 8.190 8.190 8.138 0.052 N HA C CA CB H RESID 4 (T): -0.814 -0.063 ----- -1.051 9.271 0.316 RESID 5 (T): -1.875 0.039 ----- -1.960 8.291 0.626 RESID 6 (P): ----- -0.125 ----- -0.322 0.249 ----- RESID 7 (L): ----- -0.256 ----- 0.353 ----- 0.052 DATA CS_STAT_INFO N RMS: 1.183 ppm Count: 3 Average Difference: 0.942 +/- 0.877 ppm DATA CS_STAT_INFO HA RMS: 0.154 ppm Count: 5 Average Difference: 0.117 +/- 0.112 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: 1.081 ppm Count: 5 Average Difference: 0.759 +/- 0.860 ppm DATA CS_STAT_INFO CB RMS: 6.220 ppm Count: 4 Average Difference: -4.449 +/- 5.020 ppm DATA CS_STAT_INFO HN RMS: 0.353 ppm Count: 4 Average Difference: -0.233 +/- 0.306 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (T): N 114.800 114.800 116.191 -1.391 RESID 3 (T): HA 4.500 4.500 5.076 -0.576 RESID 3 (T): CA 61.800 61.800 61.869 -0.069 RESID 3 (T): CB 70.040 70.040 70.589 -0.549 RESID 3 (T): H 8.300 8.300 8.673 -0.373 RESID 4 (T): N 115.600 115.600 115.481 0.119 RESID 4 (T): HA 4.740 4.740 4.661 0.079 RESID 4 (T): CA 59.810 59.810 61.273 -1.464 RESID 4 (T): CB 79.330 79.330 70.129 9.201 RESID 4 (T): H 8.510 8.510 8.034 0.476 RESID 5 (T): N 113.500 113.500 114.612 -1.112 RESID 5 (T): HA 4.670 4.670 4.555 0.115 RESID 5 (T): CA 58.400 58.400 59.871 -1.471 RESID 5 (T): CB 77.070 77.070 68.856 8.214 RESID 5 (T): H 8.670 8.670 8.100 0.570 RESID 6 (P): HA 4.410 4.410 4.341 0.069 RESID 6 (P): CA 62.410 62.410 63.320 -0.910 RESID 6 (P): CB 32.250 32.250 31.965 0.285 RESID 7 (L): HA 4.120 4.120 4.414 -0.294 RESID 7 (L): CA 55.560 55.560 55.264 0.296 RESID 7 (L): H 8.190 8.190 7.900 0.290 N HA C CA CB H RESID 4 (T): 0.119 0.079 ----- -1.464 9.201 0.476 RESID 5 (T): -1.112 0.115 ----- -1.471 8.214 0.570 RESID 6 (P): ----- 0.069 ----- -0.910 0.285 ----- RESID 7 (L): ----- -0.294 ----- 0.296 ----- 0.290 DATA CS_STAT_INFO N RMS: 1.030 ppm Count: 3 Average Difference: 0.795 +/- 0.803 ppm DATA CS_STAT_INFO HA RMS: 0.297 ppm Count: 5 Average Difference: 0.121 +/- 0.303 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: 1.022 ppm Count: 5 Average Difference: 0.724 +/- 0.808 ppm DATA CS_STAT_INFO CB RMS: 6.175 ppm Count: 4 Average Difference: -4.288 +/- 5.131 ppm DATA CS_STAT_INFO HN RMS: 0.440 ppm Count: 4 Average Difference: -0.241 +/- 0.426 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (T): N 114.800 114.800 117.842 -3.042 RESID 3 (T): HA 4.500 4.500 4.497 0.003 RESID 3 (T): CA 61.800 61.800 62.290 -0.490 RESID 3 (T): CB 70.040 70.040 69.503 0.537 RESID 3 (T): H 8.300 8.300 8.145 0.155 RESID 4 (T): N 115.600 115.600 118.317 -2.717 RESID 4 (T): HA 4.740 4.740 4.659 0.081 RESID 4 (T): CA 59.810 59.810 60.708 -0.898 RESID 4 (T): CB 79.330 79.330 70.499 8.831 RESID 4 (T): H 8.510 8.510 8.242 0.268 RESID 5 (T): N 113.500 113.500 114.384 -0.884 RESID 5 (T): HA 4.670 4.670 4.717 -0.047 RESID 5 (T): CA 58.400 58.400 59.368 -0.968 RESID 5 (T): CB 77.070 77.070 68.728 8.342 RESID 5 (T): H 8.670 8.670 8.136 0.534 RESID 6 (P): HA 4.410 4.410 4.299 0.111 RESID 6 (P): CA 62.410 62.410 63.780 -1.370 RESID 6 (P): CB 32.250 32.250 30.053 2.196 RESID 7 (L): HA 4.120 4.120 4.623 -0.503 RESID 7 (L): CA 55.560 55.560 54.949 0.611 RESID 7 (L): H 8.190 8.190 8.149 0.041 N HA C CA CB H RESID 4 (T): -2.717 0.081 ----- -0.898 8.831 0.268 RESID 5 (T): -0.884 -0.047 ----- -0.968 8.342 0.534 RESID 6 (P): ----- 0.111 ----- -1.370 2.196 ----- RESID 7 (L): ----- -0.503 ----- 0.611 ----- 0.041 DATA CS_STAT_INFO N RMS: 2.410 ppm Count: 3 Average Difference: 2.214 +/- 1.164 ppm DATA CS_STAT_INFO HA RMS: 0.234 ppm Count: 5 Average Difference: 0.071 +/- 0.250 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: 0.920 ppm Count: 5 Average Difference: 0.623 +/- 0.757 ppm DATA CS_STAT_INFO CB RMS: 6.178 ppm Count: 4 Average Difference: -4.977 +/- 4.228 ppm DATA CS_STAT_INFO HN RMS: 0.310 ppm Count: 4 Average Difference: -0.250 +/- 0.211 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (T): N 114.800 114.800 116.668 -1.868 RESID 3 (T): HA 4.500 4.500 4.542 -0.042 RESID 3 (T): CA 61.800 61.800 62.059 -0.259 RESID 3 (T): CB 70.040 70.040 69.789 0.251 RESID 3 (T): H 8.300 8.300 8.253 0.047 RESID 4 (T): N 115.600 115.600 115.879 -0.279 RESID 4 (T): HA 4.740 4.740 4.621 0.119 RESID 4 (T): CA 59.810 59.810 60.707 -0.897 RESID 4 (T): CB 79.330 79.330 70.011 9.319 RESID 4 (T): H 8.510 8.510 8.089 0.421 RESID 5 (T): N 113.500 113.500 114.221 -0.721 RESID 5 (T): HA 4.670 4.670 4.609 0.061 RESID 5 (T): CA 58.400 58.400 59.612 -1.212 RESID 5 (T): CB 77.070 77.070 68.716 8.354 RESID 5 (T): H 8.670 8.670 8.074 0.596 RESID 6 (P): HA 4.410 4.410 4.335 0.075 RESID 6 (P): CA 62.410 62.410 62.585 -0.175 RESID 6 (P): CB 32.250 32.250 32.199 0.051 RESID 7 (L): HA 4.120 4.120 4.218 -0.098 RESID 7 (L): CA 55.560 55.560 55.431 0.129 RESID 7 (L): H 8.190 8.190 8.216 -0.026 N HA C CA CB H RESID 4 (T): -0.279 0.119 ----- -0.897 9.319 0.421 RESID 5 (T): -0.721 0.061 ----- -1.212 8.354 0.596 RESID 6 (P): ----- 0.075 ----- -0.175 0.051 ----- RESID 7 (L): ----- -0.098 ----- 0.129 ----- -0.026 DATA CS_STAT_INFO N RMS: 1.167 ppm Count: 3 Average Difference: 0.956 +/- 0.820 ppm DATA CS_STAT_INFO HA RMS: 0.084 ppm Count: 5 Average Difference: -0.023 +/- 0.090 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: 0.691 ppm Count: 5 Average Difference: 0.483 +/- 0.553 ppm DATA CS_STAT_INFO CB RMS: 6.259 ppm Count: 4 Average Difference: -4.494 +/- 5.031 ppm DATA CS_STAT_INFO HN RMS: 0.366 ppm Count: 4 Average Difference: -0.259 +/- 0.297 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (T): N 114.800 114.800 117.333 -2.533 RESID 3 (T): HA 4.500 4.500 4.643 -0.143 RESID 3 (T): CA 61.800 61.800 62.722 -0.922 RESID 3 (T): CB 70.040 70.040 70.238 -0.198 RESID 3 (T): H 8.300 8.300 8.396 -0.096 RESID 4 (T): N 115.600 115.600 117.034 -1.434 RESID 4 (T): HA 4.740 4.740 4.665 0.075 RESID 4 (T): CA 59.810 59.810 60.562 -0.752 RESID 4 (T): CB 79.330 79.330 70.374 8.956 RESID 4 (T): H 8.510 8.510 8.170 0.340 RESID 5 (T): N 113.500 113.500 115.618 -2.118 RESID 5 (T): HA 4.670 4.670 4.598 0.072 RESID 5 (T): CA 58.400 58.400 60.161 -1.761 RESID 5 (T): CB 77.070 77.070 68.828 8.242 RESID 5 (T): H 8.670 8.670 8.139 0.531 RESID 6 (P): HA 4.410 4.410 4.390 0.020 RESID 6 (P): CA 62.410 62.410 62.966 -0.556 RESID 6 (P): CB 32.250 32.250 31.729 0.521 RESID 7 (L): HA 4.120 4.120 4.377 -0.257 RESID 7 (L): CA 55.560 55.560 55.068 0.492 RESID 7 (L): H 8.190 8.190 8.401 -0.211 N HA C CA CB H RESID 4 (T): -1.434 0.075 ----- -0.752 8.956 0.340 RESID 5 (T): -2.118 0.072 ----- -1.761 8.242 0.531 RESID 6 (P): ----- 0.020 ----- -0.556 0.521 ----- RESID 7 (L): ----- -0.257 ----- 0.492 ----- -0.211 DATA CS_STAT_INFO N RMS: 2.078 ppm Count: 3 Average Difference: 2.028 +/- 0.555 ppm DATA CS_STAT_INFO HA RMS: 0.140 ppm Count: 5 Average Difference: 0.047 +/- 0.147 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: 1.007 ppm Count: 5 Average Difference: 0.700 +/- 0.809 ppm DATA CS_STAT_INFO CB RMS: 6.092 ppm Count: 4 Average Difference: -4.380 +/- 4.889 ppm DATA CS_STAT_INFO HN RMS: 0.336 ppm Count: 4 Average Difference: -0.141 +/- 0.352 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (T): N 114.800 114.800 117.417 -2.617 RESID 3 (T): HA 4.500 4.500 4.589 -0.089 RESID 3 (T): CA 61.800 61.800 62.054 -0.254 RESID 3 (T): CB 70.040 70.040 69.863 0.177 RESID 3 (T): H 8.300 8.300 8.340 -0.040 RESID 4 (T): N 115.600 115.600 115.382 0.218 RESID 4 (T): HA 4.740 4.740 4.692 0.048 RESID 4 (T): CA 59.810 59.810 60.893 -1.083 RESID 4 (T): CB 79.330 79.330 70.590 8.740 RESID 4 (T): H 8.510 8.510 8.268 0.242 RESID 5 (T): N 113.500 113.500 114.533 -1.033 RESID 5 (T): HA 4.670 4.670 4.725 -0.055 RESID 5 (T): CA 58.400 58.400 59.891 -1.491 RESID 5 (T): CB 77.070 77.070 69.040 8.030 RESID 5 (T): H 8.670 8.670 8.145 0.525 RESID 6 (P): HA 4.410 4.410 4.318 0.092 RESID 6 (P): CA 62.410 62.410 63.524 -1.114 RESID 6 (P): CB 32.250 32.250 31.231 1.019 RESID 7 (L): HA 4.120 4.120 3.864 0.256 RESID 7 (L): CA 55.560 55.560 56.748 -1.188 RESID 7 (L): H 8.190 8.190 8.250 -0.060 N HA C CA CB H RESID 4 (T): 0.218 0.048 ----- -1.083 8.740 0.242 RESID 5 (T): -1.033 -0.055 ----- -1.491 8.030 0.525 RESID 6 (P): ----- 0.092 ----- -1.114 1.019 ----- RESID 7 (L): ----- 0.256 ----- -1.188 ----- -0.060 DATA CS_STAT_INFO N RMS: 1.629 ppm Count: 3 Average Difference: 1.144 +/- 1.421 ppm DATA CS_STAT_INFO HA RMS: 0.132 ppm Count: 5 Average Difference: -0.050 +/- 0.137 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: 1.106 ppm Count: 5 Average Difference: 1.026 +/- 0.461 ppm DATA CS_STAT_INFO CB RMS: 5.957 ppm Count: 4 Average Difference: -4.492 +/- 4.519 ppm DATA CS_STAT_INFO HN RMS: 0.291 ppm Count: 4 Average Difference: -0.167 +/- 0.276 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (T): N 114.800 114.800 114.255 0.545 RESID 3 (T): HA 4.500 4.500 4.998 -0.498 RESID 3 (T): CA 61.800 61.800 62.036 -0.236 RESID 3 (T): CB 70.040 70.040 69.997 0.043 RESID 3 (T): H 8.300 8.300 8.663 -0.363 RESID 4 (T): N 115.600 115.600 113.542 2.058 RESID 4 (T): HA 4.740 4.740 4.545 0.195 RESID 4 (T): CA 59.810 59.810 61.262 -1.452 RESID 4 (T): CB 79.330 79.330 70.735 8.595 RESID 4 (T): H 8.510 8.510 8.096 0.414 RESID 5 (T): N 113.500 113.500 113.351 0.149 RESID 5 (T): HA 4.670 4.670 4.672 -0.002 RESID 5 (T): CA 58.400 58.400 59.204 -0.804 RESID 5 (T): CB 77.070 77.070 68.731 8.339 RESID 5 (T): H 8.670 8.670 8.039 0.631 RESID 6 (P): HA 4.410 4.410 4.290 0.120 RESID 6 (P): CA 62.410 62.410 63.870 -1.460 RESID 6 (P): CB 32.250 32.250 30.213 2.037 RESID 7 (L): HA 4.120 4.120 4.672 -0.552 RESID 7 (L): CA 55.560 55.560 54.848 0.712 RESID 7 (L): H 8.190 8.190 8.250 -0.060 N HA C CA CB H RESID 4 (T): 2.058 0.195 ----- -1.452 8.595 0.414 RESID 5 (T): 0.149 -0.002 ----- -0.804 8.339 0.631 RESID 6 (P): ----- 0.120 ----- -1.460 2.037 ----- RESID 7 (L): ----- -0.552 ----- 0.712 ----- -0.060 DATA CS_STAT_INFO N RMS: 1.232 ppm Count: 3 Average Difference: -0.917 +/- 1.007 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 5 Average Difference: 0.147 +/- 0.352 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: 1.044 ppm Count: 5 Average Difference: 0.648 +/- 0.915 ppm DATA CS_STAT_INFO CB RMS: 6.074 ppm Count: 4 Average Difference: -4.754 +/- 4.366 ppm DATA CS_STAT_INFO HN RMS: 0.420 ppm Count: 4 Average Difference: -0.156 +/- 0.450 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (T): N 114.800 114.800 118.481 -3.681 RESID 3 (T): HA 4.500 4.500 4.488 0.012 RESID 3 (T): CA 61.800 61.800 62.159 -0.359 RESID 3 (T): CB 70.040 70.040 69.779 0.261 RESID 3 (T): H 8.300 8.300 7.924 0.376 RESID 4 (T): N 115.600 115.600 119.168 -3.568 RESID 4 (T): HA 4.740 4.740 4.610 0.130 RESID 4 (T): CA 59.810 59.810 60.968 -1.158 RESID 4 (T): CB 79.330 79.330 70.120 9.210 RESID 4 (T): H 8.510 8.510 8.308 0.202 RESID 5 (T): N 113.500 113.500 114.055 -0.555 RESID 5 (T): HA 4.670 4.670 4.636 0.034 RESID 5 (T): CA 58.400 58.400 59.286 -0.886 RESID 5 (T): CB 77.070 77.070 68.685 8.385 RESID 5 (T): H 8.670 8.670 8.087 0.583 RESID 6 (P): HA 4.410 4.410 4.295 0.115 RESID 6 (P): CA 62.410 62.410 63.508 -1.098 RESID 6 (P): CB 32.250 32.250 30.906 1.344 RESID 7 (L): HA 4.120 4.120 3.821 0.299 RESID 7 (L): CA 55.560 55.560 56.877 -1.317 RESID 7 (L): H 8.190 8.190 8.045 0.145 N HA C CA CB H RESID 4 (T): -3.568 0.130 ----- -1.158 9.210 0.202 RESID 5 (T): -0.555 0.034 ----- -0.886 8.385 0.583 RESID 6 (P): ----- 0.115 ----- -1.098 1.344 ----- RESID 7 (L): ----- 0.299 ----- -1.317 ----- 0.145 DATA CS_STAT_INFO N RMS: 2.977 ppm Count: 3 Average Difference: 2.601 +/- 1.773 ppm DATA CS_STAT_INFO HA RMS: 0.155 ppm Count: 5 Average Difference: -0.118 +/- 0.113 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: 1.019 ppm Count: 5 Average Difference: 0.964 +/- 0.372 ppm DATA CS_STAT_INFO CB RMS: 6.265 ppm Count: 4 Average Difference: -4.800 +/- 4.649 ppm DATA CS_STAT_INFO HN RMS: 0.369 ppm Count: 4 Average Difference: -0.326 +/- 0.197 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (T): N 114.800 114.800 116.234 -1.434 RESID 3 (T): HA 4.500 4.500 4.633 -0.133 RESID 3 (T): CA 61.800 61.800 62.629 -0.829 RESID 3 (T): CB 70.040 70.040 69.500 0.540 RESID 3 (T): H 8.300 8.300 8.255 0.045 RESID 4 (T): N 115.600 115.600 117.852 -2.252 RESID 4 (T): HA 4.740 4.740 4.789 -0.049 RESID 4 (T): CA 59.810 59.810 60.760 -0.950 RESID 4 (T): CB 79.330 79.330 69.701 9.629 RESID 4 (T): H 8.510 8.510 8.281 0.229 RESID 5 (T): N 113.500 113.500 114.962 -1.462 RESID 5 (T): HA 4.670 4.670 4.684 -0.014 RESID 5 (T): CA 58.400 58.400 60.033 -1.633 RESID 5 (T): CB 77.070 77.070 68.418 8.652 RESID 5 (T): H 8.670 8.670 8.001 0.669 RESID 6 (P): HA 4.410 4.410 4.502 -0.092 RESID 6 (P): CA 62.410 62.410 62.748 -0.338 RESID 6 (P): CB 32.250 32.250 32.058 0.192 RESID 7 (L): HA 4.120 4.120 4.352 -0.232 RESID 7 (L): CA 55.560 55.560 55.180 0.380 RESID 7 (L): H 8.190 8.190 8.164 0.026 N HA C CA CB H RESID 4 (T): -2.252 -0.049 ----- -0.950 9.629 0.229 RESID 5 (T): -1.462 -0.014 ----- -1.633 8.652 0.669 RESID 6 (P): ----- -0.092 ----- -0.338 0.192 ----- RESID 7 (L): ----- -0.232 ----- 0.380 ----- 0.026 DATA CS_STAT_INFO N RMS: 1.757 ppm Count: 3 Average Difference: 1.716 +/- 0.464 ppm DATA CS_STAT_INFO HA RMS: 0.128 ppm Count: 5 Average Difference: 0.104 +/- 0.084 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: 0.950 ppm Count: 5 Average Difference: 0.674 +/- 0.749 ppm DATA CS_STAT_INFO CB RMS: 6.479 ppm Count: 4 Average Difference: -4.753 +/- 5.084 ppm DATA CS_STAT_INFO HN RMS: 0.354 ppm Count: 4 Average Difference: -0.242 +/- 0.299 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (T): N 114.800 114.800 116.238 -1.438 RESID 3 (T): HA 4.500 4.500 4.628 -0.128 RESID 3 (T): CA 61.800 61.800 61.827 -0.027 RESID 3 (T): CB 70.040 70.040 69.543 0.497 RESID 3 (T): H 8.300 8.300 8.150 0.150 RESID 4 (T): N 115.600 115.600 119.541 -3.941 RESID 4 (T): HA 4.740 4.740 4.540 0.200 RESID 4 (T): CA 59.810 59.810 60.838 -1.028 RESID 4 (T): CB 79.330 79.330 69.908 9.422 RESID 4 (T): H 8.510 8.510 8.446 0.064 RESID 5 (T): N 113.500 113.500 114.426 -0.926 RESID 5 (T): HA 4.670 4.670 4.593 0.077 RESID 5 (T): CA 58.400 58.400 59.739 -1.339 RESID 5 (T): CB 77.070 77.070 68.296 8.774 RESID 5 (T): H 8.670 8.670 8.045 0.625 RESID 6 (P): HA 4.410 4.410 4.360 0.050 RESID 6 (P): CA 62.410 62.410 63.371 -0.961 RESID 6 (P): CB 32.250 32.250 32.012 0.238 RESID 7 (L): HA 4.120 4.120 4.341 -0.221 RESID 7 (L): CA 55.560 55.560 55.780 -0.220 RESID 7 (L): H 8.190 8.190 8.050 0.140 N HA C CA CB H RESID 4 (T): -3.941 0.200 ----- -1.028 9.422 0.064 RESID 5 (T): -0.926 0.077 ----- -1.339 8.774 0.625 RESID 6 (P): ----- 0.050 ----- -0.961 0.238 ----- RESID 7 (L): ----- -0.221 ----- -0.220 ----- 0.140 DATA CS_STAT_INFO N RMS: 2.480 ppm Count: 3 Average Difference: 2.102 +/- 1.613 ppm DATA CS_STAT_INFO HA RMS: 0.151 ppm Count: 5 Average Difference: 0.004 +/- 0.168 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: 0.874 ppm Count: 5 Average Difference: 0.715 +/- 0.562 ppm DATA CS_STAT_INFO CB RMS: 6.443 ppm Count: 4 Average Difference: -4.733 +/- 5.049 ppm DATA CS_STAT_INFO HN RMS: 0.330 ppm Count: 4 Average Difference: -0.245 +/- 0.256 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (T): N 114.800 114.800 118.845 -4.045 RESID 3 (T): HA 4.500 4.500 4.592 -0.092 RESID 3 (T): CA 61.800 61.800 62.693 -0.893 RESID 3 (T): CB 70.040 70.040 69.605 0.435 RESID 3 (T): H 8.300 8.300 8.462 -0.162 RESID 4 (T): N 115.600 115.600 116.831 -1.231 RESID 4 (T): HA 4.740 4.740 4.601 0.139 RESID 4 (T): CA 59.810 59.810 60.582 -0.772 RESID 4 (T): CB 79.330 79.330 70.743 8.588 RESID 4 (T): H 8.510 8.510 7.981 0.529 RESID 5 (T): N 113.500 113.500 114.854 -1.354 RESID 5 (T): HA 4.670 4.670 4.640 0.030 RESID 5 (T): CA 58.400 58.400 59.763 -1.363 RESID 5 (T): CB 77.070 77.070 68.754 8.316 RESID 5 (T): H 8.670 8.670 8.049 0.621 RESID 6 (P): HA 4.410 4.410 4.367 0.043 RESID 6 (P): CA 62.410 62.410 63.347 -0.937 RESID 6 (P): CB 32.250 32.250 32.195 0.055 RESID 7 (L): HA 4.120 4.120 4.366 -0.246 RESID 7 (L): CA 55.560 55.560 55.149 0.411 RESID 7 (L): H 8.190 8.190 8.025 0.165 N HA C CA CB H RESID 4 (T): -1.231 0.139 ----- -0.772 8.588 0.529 RESID 5 (T): -1.354 0.030 ----- -1.363 8.316 0.621 RESID 6 (P): ----- 0.043 ----- -0.937 0.055 ----- RESID 7 (L): ----- -0.246 ----- 0.411 ----- 0.165 DATA CS_STAT_INFO N RMS: 2.563 ppm Count: 3 Average Difference: 2.210 +/- 1.590 ppm DATA CS_STAT_INFO HA RMS: 0.135 ppm Count: 5 Average Difference: 0.025 +/- 0.148 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: 0.927 ppm Count: 5 Average Difference: 0.711 +/- 0.665 ppm DATA CS_STAT_INFO CB RMS: 5.981 ppm Count: 4 Average Difference: -4.348 +/- 4.742 ppm DATA CS_STAT_INFO HN RMS: 0.424 ppm Count: 4 Average Difference: -0.288 +/- 0.359 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 3 (T): N 114.800 114.800 116.183 -1.383 RESID 3 (T): HA 4.500 4.500 4.538 -0.038 RESID 3 (T): CA 61.800 61.800 61.955 -0.155 RESID 3 (T): CB 70.040 70.040 69.548 0.492 RESID 3 (T): H 8.300 8.300 8.200 0.100 RESID 4 (T): N 115.600 115.600 118.526 -2.926 RESID 4 (T): HA 4.740 4.740 4.618 0.122 RESID 4 (T): CA 59.810 59.810 60.850 -1.040 RESID 4 (T): CB 79.330 79.330 69.947 9.383 RESID 4 (T): H 8.510 8.510 8.215 0.295 RESID 5 (T): N 113.500 113.500 114.559 -1.059 RESID 5 (T): HA 4.670 4.670 4.609 0.061 RESID 5 (T): CA 58.400 58.400 59.930 -1.530 RESID 5 (T): CB 77.070 77.070 68.558 8.512 RESID 5 (T): H 8.670 8.670 8.119 0.551 RESID 6 (P): HA 4.410 4.410 4.309 0.101 RESID 6 (P): CA 62.410 62.410 62.715 -0.305 RESID 6 (P): CB 32.250 32.250 32.232 0.018 RESID 7 (L): HA 4.120 4.120 4.213 -0.094 RESID 7 (L): CA 55.560 55.560 55.368 0.192 RESID 7 (L): H 8.190 8.190 8.253 -0.063 N HA C CA CB H RESID 4 (T): -2.926 0.122 ----- -1.040 9.383 0.295 RESID 5 (T): -1.059 0.061 ----- -1.530 8.512 0.551 RESID 6 (P): ----- 0.101 ----- -0.305 0.018 ----- RESID 7 (L): ----- -0.094 ----- 0.192 ----- -0.063 DATA CS_STAT_INFO N RMS: 1.966 ppm Count: 3 Average Difference: 1.789 +/- 0.998 ppm DATA CS_STAT_INFO HA RMS: 0.088 ppm Count: 5 Average Difference: -0.030 +/- 0.093 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: 0.846 ppm Count: 5 Average Difference: 0.568 +/- 0.701 ppm DATA CS_STAT_INFO CB RMS: 6.339 ppm Count: 4 Average Difference: -4.601 +/- 5.035 ppm DATA CS_STAT_INFO HN RMS: 0.318 ppm Count: 4 Average Difference: -0.221 +/- 0.264 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 3 (T): N 114.800 114.800 116.296 -1.496 RESID 3 (T): HA 4.500 4.500 4.663 -0.163 RESID 3 (T): CA 61.800 61.800 62.059 -0.259 RESID 3 (T): CB 70.040 70.040 69.010 1.030 RESID 3 (T): H 8.300 8.300 8.283 0.017 RESID 4 (T): N 115.600 115.600 118.982 -3.382 RESID 4 (T): HA 4.740 4.740 4.592 0.148 RESID 4 (T): CA 59.810 59.810 61.011 -1.201 RESID 4 (T): CB 79.330 79.330 70.578 8.752 RESID 4 (T): H 8.510 8.510 8.111 0.399 RESID 5 (T): N 113.500 113.500 113.902 -0.402 RESID 5 (T): HA 4.670 4.670 4.634 0.036 RESID 5 (T): CA 58.400 58.400 59.750 -1.350 RESID 5 (T): CB 77.070 77.070 68.921 8.149 RESID 5 (T): H 8.670 8.670 8.055 0.615 RESID 6 (P): HA 4.410 4.410 4.322 0.088 RESID 6 (P): CA 62.410 62.410 63.182 -0.772 RESID 6 (P): CB 32.250 32.250 32.119 0.131 RESID 7 (L): HA 4.120 4.120 4.248 -0.128 RESID 7 (L): CA 55.560 55.560 55.795 -0.235 RESID 7 (L): H 8.190 8.190 8.228 -0.038 N HA C CA CB H RESID 4 (T): -3.382 0.148 ----- -1.201 8.752 0.399 RESID 5 (T): -0.402 0.036 ----- -1.350 8.149 0.615 RESID 6 (P): ----- 0.088 ----- -0.772 0.131 ----- RESID 7 (L): ----- -0.128 ----- -0.235 ----- -0.038 DATA CS_STAT_INFO N RMS: 2.148 ppm Count: 3 Average Difference: 1.760 +/- 1.507 ppm DATA CS_STAT_INFO HA RMS: 0.121 ppm Count: 5 Average Difference: 0.004 +/- 0.136 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: 0.893 ppm Count: 5 Average Difference: 0.764 +/- 0.517 ppm DATA CS_STAT_INFO CB RMS: 6.002 ppm Count: 4 Average Difference: -4.516 +/- 4.565 ppm DATA CS_STAT_INFO HN RMS: 0.367 ppm Count: 4 Average Difference: -0.248 +/- 0.312 ppm ############################################################################ For conformer 22: Atom Original Corrected SPARTA Difference RESID 3 (T): N 114.800 114.800 114.247 0.553 RESID 3 (T): HA 4.500 4.500 4.615 -0.115 RESID 3 (T): CA 61.800 61.800 61.845 -0.045 RESID 3 (T): CB 70.040 70.040 69.505 0.535 RESID 3 (T): H 8.300 8.300 8.216 0.084 RESID 4 (T): N 115.600 115.600 115.102 0.498 RESID 4 (T): HA 4.740 4.740 4.636 0.104 RESID 4 (T): CA 59.810 59.810 61.183 -1.373 RESID 4 (T): CB 79.330 79.330 69.892 9.438 RESID 4 (T): H 8.510 8.510 7.751 0.759 RESID 5 (T): N 113.500 113.500 114.194 -0.694 RESID 5 (T): HA 4.670 4.670 4.598 0.072 RESID 5 (T): CA 58.400 58.400 59.850 -1.450 RESID 5 (T): CB 77.070 77.070 68.499 8.571 RESID 5 (T): H 8.670 8.670 8.028 0.642 RESID 6 (P): HA 4.410 4.410 4.406 0.004 RESID 6 (P): CA 62.410 62.410 62.986 -0.576 RESID 6 (P): CB 32.250 32.250 31.919 0.331 RESID 7 (L): HA 4.120 4.120 4.383 -0.263 RESID 7 (L): CA 55.560 55.560 55.096 0.465 RESID 7 (L): H 8.190 8.190 8.428 -0.238 N HA C CA CB H RESID 4 (T): 0.498 0.104 ----- -1.373 9.438 0.759 RESID 5 (T): -0.694 0.072 ----- -1.450 8.571 0.642 RESID 6 (P): ----- 0.004 ----- -0.576 0.331 ----- RESID 7 (L): ----- -0.263 ----- 0.465 ----- -0.238 DATA CS_STAT_INFO N RMS: 0.587 ppm Count: 3 Average Difference: -0.119 +/- 0.705 ppm DATA CS_STAT_INFO HA RMS: 0.140 ppm Count: 5 Average Difference: 0.040 +/- 0.150 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: 0.952 ppm Count: 5 Average Difference: 0.596 +/- 0.831 ppm DATA CS_STAT_INFO CB RMS: 6.382 ppm Count: 4 Average Difference: -4.719 +/- 4.962 ppm DATA CS_STAT_INFO HN RMS: 0.513 ppm Count: 4 Average Difference: -0.312 +/- 0.470 ppm ############################################################################ For conformer 23: Atom Original Corrected SPARTA Difference RESID 3 (T): N 114.800 114.800 114.734 0.066 RESID 3 (T): HA 4.500 4.500 4.983 -0.483 RESID 3 (T): CA 61.800 61.800 61.564 0.236 RESID 3 (T): CB 70.040 70.040 69.987 0.053 RESID 3 (T): H 8.300 8.300 8.748 -0.448 RESID 4 (T): N 115.600 115.600 115.778 -0.178 RESID 4 (T): HA 4.740 4.740 4.636 0.104 RESID 4 (T): CA 59.810 59.810 61.130 -1.320 RESID 4 (T): CB 79.330 79.330 70.467 8.863 RESID 4 (T): H 8.510 8.510 8.157 0.353 RESID 5 (T): N 113.500 113.500 114.016 -0.516 RESID 5 (T): HA 4.670 4.670 4.644 0.026 RESID 5 (T): CA 58.400 58.400 59.836 -1.436 RESID 5 (T): CB 77.070 77.070 68.570 8.500 RESID 5 (T): H 8.670 8.670 8.150 0.520 RESID 6 (P): HA 4.410 4.410 4.278 0.132 RESID 6 (P): CA 62.410 62.410 63.360 -0.950 RESID 6 (P): CB 32.250 32.250 30.832 1.418 RESID 7 (L): HA 4.120 4.120 3.891 0.229 RESID 7 (L): CA 55.560 55.560 56.934 -1.374 RESID 7 (L): H 8.190 8.190 8.128 0.062 N HA C CA CB H RESID 4 (T): -0.178 0.104 ----- -1.320 8.863 0.353 RESID 5 (T): -0.516 0.026 ----- -1.436 8.500 0.520 RESID 6 (P): ----- 0.132 ----- -0.950 1.418 ----- RESID 7 (L): ----- 0.229 ----- -1.374 ----- 0.062 DATA CS_STAT_INFO N RMS: 0.317 ppm Count: 3 Average Difference: 0.209 +/- 0.292 ppm DATA CS_STAT_INFO HA RMS: 0.251 ppm Count: 5 Average Difference: -0.002 +/- 0.281 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.153 ppm Count: 5 Average Difference: 0.969 +/- 0.700 ppm DATA CS_STAT_INFO CB RMS: 6.181 ppm Count: 4 Average Difference: -4.708 +/- 4.624 ppm DATA CS_STAT_INFO HN RMS: 0.387 ppm Count: 4 Average Difference: -0.122 +/- 0.424 ppm ############################################################################ For conformer 24: Atom Original Corrected SPARTA Difference RESID 3 (T): N 114.800 114.800 117.236 -2.436 RESID 3 (T): HA 4.500 4.500 4.776 -0.276 RESID 3 (T): CA 61.800 61.800 61.797 0.003 RESID 3 (T): CB 70.040 70.040 70.458 -0.418 RESID 3 (T): H 8.300 8.300 8.394 -0.094 RESID 4 (T): N 115.600 115.600 114.249 1.351 RESID 4 (T): HA 4.740 4.740 4.470 0.270 RESID 4 (T): CA 59.810 59.810 60.768 -0.958 RESID 4 (T): CB 79.330 79.330 69.859 9.471 RESID 4 (T): H 8.510 8.510 8.086 0.424 RESID 5 (T): N 113.500 113.500 113.389 0.111 RESID 5 (T): HA 4.670 4.670 4.605 0.065 RESID 5 (T): CA 58.400 58.400 59.620 -1.220 RESID 5 (T): CB 77.070 77.070 69.116 7.954 RESID 5 (T): H 8.670 8.670 8.050 0.620 RESID 6 (P): HA 4.410 4.410 4.358 0.052 RESID 6 (P): CA 62.410 62.410 63.358 -0.948 RESID 6 (P): CB 32.250 32.250 31.654 0.596 RESID 7 (L): HA 4.120 4.120 4.396 -0.276 RESID 7 (L): CA 55.560 55.560 54.284 1.276 RESID 7 (L): H 8.190 8.190 7.596 0.594 N HA C CA CB H RESID 4 (T): 1.351 0.270 ----- -0.958 9.471 0.424 RESID 5 (T): 0.111 0.065 ----- -1.220 7.954 0.620 RESID 6 (P): ----- 0.052 ----- -0.948 0.596 ----- RESID 7 (L): ----- -0.276 ----- 1.276 ----- 0.594 DATA CS_STAT_INFO N RMS: 1.610 ppm Count: 3 Average Difference: 0.325 +/- 1.931 ppm DATA CS_STAT_INFO HA RMS: 0.215 ppm Count: 5 Average Difference: 0.033 +/- 0.238 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: 0.993 ppm Count: 5 Average Difference: 0.369 +/- 1.031 ppm DATA CS_STAT_INFO CB RMS: 6.194 ppm Count: 4 Average Difference: -4.401 +/- 5.034 ppm DATA CS_STAT_INFO HN RMS: 0.481 ppm Count: 4 Average Difference: -0.386 +/- 0.331 ppm