For BMRB entry 19759: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (P): HA 4.650 4.650 4.459 0.191 RESID 3 (P): CA 62.770 62.770 63.998 -1.228 RESID 3 (P): CB 32.120 32.120 31.709 0.411 RESID 4 (T): N 113.200 113.200 116.260 -3.060 RESID 4 (T): HA 4.710 4.710 4.469 0.241 RESID 4 (T): CA 59.900 59.900 60.785 -0.885 RESID 4 (T): CB 79.320 79.320 70.168 9.152 RESID 4 (T): H 8.710 8.710 8.012 0.698 RESID 5 (T): N 111.800 111.800 113.755 -1.955 RESID 5 (T): HA 4.790 4.790 4.613 0.177 RESID 5 (T): CA 59.280 59.280 61.309 -2.030 RESID 5 (T): CB 80.090 80.090 70.744 9.346 RESID 5 (T): H 8.910 8.910 8.101 0.809 RESID 6 (T): N 110.600 110.600 115.375 -4.775 RESID 6 (T): HA 4.750 4.750 4.572 0.178 RESID 6 (T): CA 59.270 59.270 61.168 -1.898 RESID 6 (T): CB 80.720 80.720 70.349 10.371 RESID 6 (T): H 8.940 8.940 8.313 0.627 RESID 7 (T): N 109.800 109.800 112.866 -3.066 RESID 7 (T): HA 4.530 4.530 4.443 0.087 RESID 7 (T): CA 59.220 59.220 61.536 -2.316 RESID 7 (T): CB 79.400 79.400 70.040 9.360 RESID 7 (T): H 8.880 8.880 8.228 0.652 RESID 8 (K): N 119.600 119.600 123.622 -4.022 RESID 8 (K): HA 4.240 4.240 4.273 -0.033 RESID 8 (K): CA 55.340 55.340 56.124 -0.784 RESID 8 (K): CB 33.940 33.940 33.167 0.773 RESID 8 (K): H 8.460 8.460 8.457 0.003 RESID 9 (K): N 124.600 124.600 126.896 -2.296 RESID 9 (K): HA 4.400 4.400 4.411 -0.011 RESID 9 (K): CA 54.570 54.570 55.169 -0.599 RESID 9 (K): CB 32.580 32.580 32.186 0.394 RESID 9 (K): H 8.500 8.500 8.430 0.070 N HA C CA CB H RESID 4 (T): -3.060 0.241 ----- -0.885 9.152 0.698 RESID 5 (T): -1.955 0.177 ----- -2.030 9.346 0.809 RESID 6 (T): -4.775 0.178 ----- -1.898 10.371 0.627 RESID 7 (T): -3.066 0.087 ----- -2.316 9.360 0.652 RESID 8 (K): -4.022 -0.033 ----- -0.784 0.773 0.003 RESID 9 (K): -2.296 -0.011 ----- -0.599 0.394 0.070 DATA CS_STAT_INFO N RMS: 3.338 ppm Count: 6 Average Difference: 3.196 +/- 1.055 ppm DATA CS_STAT_INFO HA RMS: 0.154 ppm Count: 7 Average Difference: -0.119 +/- 0.106 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: 1.528 ppm Count: 7 Average Difference: 1.391 +/- 0.683 ppm DATA CS_STAT_INFO CB RMS: 7.243 ppm Count: 7 Average Difference: -5.687 +/- 4.845 ppm DATA CS_STAT_INFO HN RMS: 0.572 ppm Count: 6 Average Difference: -0.476 +/- 0.347 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (P): HA 4.650 4.650 4.688 -0.038 RESID 3 (P): CA 62.770 62.770 64.127 -1.357 RESID 3 (P): CB 32.120 32.120 32.012 0.108 RESID 4 (T): N 113.200 113.200 112.416 0.784 RESID 4 (T): HA 4.710 4.710 4.508 0.202 RESID 4 (T): CA 59.900 59.900 61.016 -1.116 RESID 4 (T): CB 79.320 79.320 70.945 8.375 RESID 4 (T): H 8.710 8.710 8.089 0.621 RESID 5 (T): N 111.800 111.800 113.157 -1.357 RESID 5 (T): HA 4.790 4.790 4.721 0.069 RESID 5 (T): CA 59.280 59.280 61.571 -2.291 RESID 5 (T): CB 80.090 80.090 70.638 9.451 RESID 5 (T): H 8.910 8.910 8.094 0.816 RESID 6 (T): N 110.600 110.600 114.456 -3.856 RESID 6 (T): HA 4.750 4.750 4.586 0.164 RESID 6 (T): CA 59.270 59.270 61.053 -1.783 RESID 6 (T): CB 80.720 80.720 70.469 10.251 RESID 6 (T): H 8.940 8.940 8.195 0.745 RESID 7 (T): N 109.800 109.800 112.763 -2.963 RESID 7 (T): HA 4.530 4.530 4.445 0.085 RESID 7 (T): CA 59.220 59.220 61.500 -2.280 RESID 7 (T): CB 79.400 79.400 70.053 9.347 RESID 7 (T): H 8.880 8.880 8.205 0.675 RESID 8 (K): N 119.600 119.600 124.420 -4.820 RESID 8 (K): HA 4.240 4.240 4.334 -0.094 RESID 8 (K): CA 55.340 55.340 56.101 -0.761 RESID 8 (K): CB 33.940 33.940 33.128 0.812 RESID 8 (K): H 8.460 8.460 8.429 0.031 RESID 9 (K): N 124.600 124.600 124.292 0.308 RESID 9 (K): HA 4.400 4.400 4.431 -0.031 RESID 9 (K): CA 54.570 54.570 55.355 -0.785 RESID 9 (K): CB 32.580 32.580 31.461 1.119 RESID 9 (K): H 8.500 8.500 8.419 0.081 N HA C CA CB H RESID 4 (T): 0.784 0.202 ----- -1.116 8.375 0.621 RESID 5 (T): -1.357 0.069 ----- -2.291 9.451 0.816 RESID 6 (T): -3.856 0.164 ----- -1.783 10.251 0.745 RESID 7 (T): -2.963 0.085 ----- -2.280 9.347 0.675 RESID 8 (K): -4.820 -0.094 ----- -0.761 0.812 0.031 RESID 9 (K): 0.308 -0.031 ----- -0.785 1.119 0.081 DATA CS_STAT_INFO N RMS: 2.870 ppm Count: 6 Average Difference: 1.984 +/- 2.272 ppm DATA CS_STAT_INFO HA RMS: 0.114 ppm Count: 7 Average Difference: -0.051 +/- 0.110 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: 1.599 ppm Count: 7 Average Difference: 1.482 +/- 0.650 ppm DATA CS_STAT_INFO CB RMS: 7.110 ppm Count: 7 Average Difference: -5.638 +/- 4.679 ppm DATA CS_STAT_INFO HN RMS: 0.587 ppm Count: 6 Average Difference: -0.495 +/- 0.346 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (P): HA 4.650 4.650 4.327 0.323 RESID 3 (P): CA 62.770 62.770 64.085 -1.315 RESID 3 (P): CB 32.120 32.120 30.539 1.581 RESID 4 (T): N 113.200 113.200 116.900 -3.700 RESID 4 (T): HA 4.710 4.710 4.573 0.137 RESID 4 (T): CA 59.900 59.900 60.232 -0.332 RESID 4 (T): CB 79.320 79.320 70.930 8.389 RESID 4 (T): H 8.710 8.710 7.895 0.815 RESID 5 (T): N 111.800 111.800 115.151 -3.351 RESID 5 (T): HA 4.790 4.790 4.675 0.115 RESID 5 (T): CA 59.280 59.280 61.305 -2.025 RESID 5 (T): CB 80.090 80.090 69.904 10.186 RESID 5 (T): H 8.910 8.910 8.135 0.775 RESID 6 (T): N 110.600 110.600 115.205 -4.605 RESID 6 (T): HA 4.750 4.750 4.588 0.162 RESID 6 (T): CA 59.270 59.270 61.388 -2.118 RESID 6 (T): CB 80.720 80.720 70.146 10.574 RESID 6 (T): H 8.940 8.940 8.288 0.652 RESID 7 (T): N 109.800 109.800 115.339 -5.539 RESID 7 (T): HA 4.530 4.530 4.608 -0.078 RESID 7 (T): CA 59.220 59.220 61.202 -1.982 RESID 7 (T): CB 79.400 79.400 69.814 9.586 RESID 7 (T): H 8.880 8.880 8.337 0.543 RESID 8 (K): N 119.600 119.600 121.810 -2.210 RESID 8 (K): HA 4.240 4.240 4.399 -0.159 RESID 8 (K): CA 55.340 55.340 56.822 -1.482 RESID 8 (K): CB 33.940 33.940 33.914 0.026 RESID 8 (K): H 8.460 8.460 8.197 0.263 RESID 9 (K): N 124.600 124.600 125.291 -0.691 RESID 9 (K): HA 4.400 4.400 4.147 0.253 RESID 9 (K): CA 54.570 54.570 56.440 -1.870 RESID 9 (K): CB 32.580 32.580 31.653 0.927 RESID 9 (K): H 8.500 8.500 8.719 -0.219 N HA C CA CB H RESID 4 (T): -3.700 0.137 ----- -0.332 8.389 0.815 RESID 5 (T): -3.351 0.115 ----- -2.025 10.186 0.775 RESID 6 (T): -4.605 0.162 ----- -2.118 10.574 0.652 RESID 7 (T): -5.539 -0.078 ----- -1.982 9.586 0.543 RESID 8 (K): -2.210 -0.159 ----- -1.482 0.026 0.263 RESID 9 (K): -0.691 0.253 ----- -1.870 0.927 -0.219 DATA CS_STAT_INFO N RMS: 3.701 ppm Count: 6 Average Difference: 3.349 +/- 1.724 ppm DATA CS_STAT_INFO HA RMS: 0.192 ppm Count: 7 Average Difference: -0.108 +/- 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: 1.692 ppm Count: 7 Average Difference: 1.589 +/- 0.629 ppm DATA CS_STAT_INFO CB RMS: 7.380 ppm Count: 7 Average Difference: -5.896 +/- 4.794 ppm DATA CS_STAT_INFO HN RMS: 0.592 ppm Count: 6 Average Difference: -0.471 +/- 0.392 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (P): HA 4.650 4.650 4.463 0.187 RESID 3 (P): CA 62.770 62.770 63.188 -0.418 RESID 3 (P): CB 32.120 32.120 32.239 -0.119 RESID 4 (T): N 113.200 113.200 111.945 1.255 RESID 4 (T): HA 4.710 4.710 4.535 0.175 RESID 4 (T): CA 59.900 59.900 61.394 -1.494 RESID 4 (T): CB 79.320 79.320 70.612 8.708 RESID 4 (T): H 8.710 8.710 8.097 0.613 RESID 5 (T): N 111.800 111.800 116.884 -5.084 RESID 5 (T): HA 4.790 4.790 4.765 0.025 RESID 5 (T): CA 59.280 59.280 61.272 -1.992 RESID 5 (T): CB 80.090 80.090 69.734 10.356 RESID 5 (T): H 8.910 8.910 8.376 0.534 RESID 6 (T): N 110.600 110.600 113.210 -2.610 RESID 6 (T): HA 4.750 4.750 4.938 -0.188 RESID 6 (T): CA 59.270 59.270 61.407 -2.137 RESID 6 (T): CB 80.720 80.720 71.725 8.995 RESID 6 (T): H 8.940 8.940 8.805 0.135 RESID 7 (T): N 109.800 109.800 113.210 -3.410 RESID 7 (T): HA 4.530 4.530 4.850 -0.320 RESID 7 (T): CA 59.220 59.220 61.006 -1.786 RESID 7 (T): CB 79.400 79.400 71.318 8.082 RESID 7 (T): H 8.880 8.880 8.604 0.276 RESID 8 (K): N 119.600 119.600 122.199 -2.599 RESID 8 (K): HA 4.240 4.240 4.511 -0.271 RESID 8 (K): CA 55.340 55.340 56.429 -1.089 RESID 8 (K): CB 33.940 33.940 34.133 -0.193 RESID 8 (K): H 8.460 8.460 8.382 0.078 RESID 9 (K): N 124.600 124.600 124.072 0.528 RESID 9 (K): HA 4.400 4.400 4.555 -0.155 RESID 9 (K): CA 54.570 54.570 55.356 -0.786 RESID 9 (K): CB 32.580 32.580 31.452 1.128 RESID 9 (K): H 8.500 8.500 8.421 0.079 N HA C CA CB H RESID 4 (T): 1.255 0.175 ----- -1.494 8.708 0.613 RESID 5 (T): -5.084 0.025 ----- -1.992 10.356 0.534 RESID 6 (T): -2.610 -0.188 ----- -2.137 8.995 0.135 RESID 7 (T): -3.410 -0.320 ----- -1.786 8.082 0.276 RESID 8 (K): -2.599 -0.271 ----- -1.089 -0.193 0.078 RESID 9 (K): 0.528 -0.155 ----- -0.786 1.128 0.079 DATA CS_STAT_INFO N RMS: 2.969 ppm Count: 6 Average Difference: 1.987 +/- 2.417 ppm DATA CS_STAT_INFO HA RMS: 0.208 ppm Count: 7 Average Difference: 0.078 +/- 0.208 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: 1.509 ppm Count: 7 Average Difference: 1.386 +/- 0.644 ppm DATA CS_STAT_INFO CB RMS: 6.873 ppm Count: 7 Average Difference: -5.280 +/- 4.752 ppm DATA CS_STAT_INFO HN RMS: 0.358 ppm Count: 6 Average Difference: -0.286 +/- 0.235 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (P): HA 4.650 4.650 4.505 0.145 RESID 3 (P): CA 62.770 62.770 63.972 -1.202 RESID 3 (P): CB 32.120 32.120 31.283 0.837 RESID 4 (T): N 113.200 113.200 116.618 -3.418 RESID 4 (T): HA 4.710 4.710 4.490 0.220 RESID 4 (T): CA 59.900 59.900 60.943 -1.043 RESID 4 (T): CB 79.320 79.320 70.058 9.262 RESID 4 (T): H 8.710 8.710 7.928 0.782 RESID 5 (T): N 111.800 111.800 113.050 -1.250 RESID 5 (T): HA 4.790 4.790 4.543 0.247 RESID 5 (T): CA 59.280 59.280 61.292 -2.012 RESID 5 (T): CB 80.090 80.090 70.909 9.181 RESID 5 (T): H 8.910 8.910 8.166 0.744 RESID 6 (T): N 110.600 110.600 116.778 -6.178 RESID 6 (T): HA 4.750 4.750 4.568 0.182 RESID 6 (T): CA 59.270 59.270 61.345 -2.075 RESID 6 (T): CB 80.720 80.720 69.770 10.950 RESID 6 (T): H 8.940 8.940 8.303 0.637 RESID 7 (T): N 109.800 109.800 115.955 -6.155 RESID 7 (T): HA 4.530 4.530 4.405 0.125 RESID 7 (T): CA 59.220 59.220 61.822 -2.602 RESID 7 (T): CB 79.400 79.400 69.343 10.057 RESID 7 (T): H 8.880 8.880 8.389 0.491 RESID 8 (K): N 119.600 119.600 126.122 -6.522 RESID 8 (K): HA 4.240 4.240 3.923 0.317 RESID 8 (K): CA 55.340 55.340 56.930 -1.590 RESID 8 (K): CB 33.940 33.940 31.294 2.646 RESID 8 (K): H 8.460 8.460 8.632 -0.172 RESID 9 (K): N 124.600 124.600 123.055 1.545 RESID 9 (K): HA 4.400 4.400 4.400 0.000 RESID 9 (K): CA 54.570 54.570 55.032 -0.462 RESID 9 (K): CB 32.580 32.580 31.777 0.803 RESID 9 (K): H 8.500 8.500 8.073 0.427 N HA C CA CB H RESID 4 (T): -3.418 0.220 ----- -1.043 9.262 0.782 RESID 5 (T): -1.250 0.247 ----- -2.012 9.181 0.744 RESID 6 (T): -6.178 0.182 ----- -2.075 10.950 0.637 RESID 7 (T): -6.155 0.125 ----- -2.602 10.057 0.491 RESID 8 (K): -6.522 0.317 ----- -1.590 2.646 -0.172 RESID 9 (K): 1.545 0.000 ----- -0.462 0.803 0.427 DATA CS_STAT_INFO N RMS: 4.730 ppm Count: 6 Average Difference: 3.663 +/- 3.278 ppm DATA CS_STAT_INFO HA RMS: 0.200 ppm Count: 7 Average Difference: -0.177 +/- 0.101 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: 1.707 ppm Count: 7 Average Difference: 1.569 +/- 0.725 ppm DATA CS_STAT_INFO CB RMS: 7.554 ppm Count: 7 Average Difference: -6.248 +/- 4.586 ppm DATA CS_STAT_INFO HN RMS: 0.581 ppm Count: 6 Average Difference: -0.485 +/- 0.350 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (P): HA 4.650 4.650 4.461 0.189 RESID 3 (P): CA 62.770 62.770 63.368 -0.598 RESID 3 (P): CB 32.120 32.120 32.190 -0.070 RESID 4 (T): N 113.200 113.200 115.034 -1.834 RESID 4 (T): HA 4.710 4.710 4.442 0.268 RESID 4 (T): CA 59.900 59.900 61.123 -1.223 RESID 4 (T): CB 79.320 79.320 70.193 9.127 RESID 4 (T): H 8.710 8.710 8.155 0.555 RESID 5 (T): N 111.800 111.800 112.308 -0.508 RESID 5 (T): HA 4.790 4.790 4.661 0.129 RESID 5 (T): CA 59.280 59.280 61.286 -2.006 RESID 5 (T): CB 80.090 80.090 70.913 9.177 RESID 5 (T): H 8.910 8.910 8.091 0.819 RESID 6 (T): N 110.600 110.600 116.392 -5.792 RESID 6 (T): HA 4.750 4.750 4.654 0.096 RESID 6 (T): CA 59.270 59.270 61.447 -2.178 RESID 6 (T): CB 80.720 80.720 70.199 10.521 RESID 6 (T): H 8.940 8.940 8.198 0.742 RESID 7 (T): N 109.800 109.800 116.621 -6.821 RESID 7 (T): HA 4.530 4.530 4.431 0.099 RESID 7 (T): CA 59.220 59.220 60.742 -1.522 RESID 7 (T): CB 79.400 79.400 70.028 9.371 RESID 7 (T): H 8.880 8.880 8.307 0.573 RESID 8 (K): N 119.600 119.600 122.696 -3.096 RESID 8 (K): HA 4.240 4.240 4.266 -0.026 RESID 8 (K): CA 55.340 55.340 56.248 -0.908 RESID 8 (K): CB 33.940 33.940 31.172 2.768 RESID 8 (K): H 8.460 8.460 8.525 -0.065 RESID 9 (K): N 124.600 124.600 124.275 0.325 RESID 9 (K): HA 4.400 4.400 4.415 -0.015 RESID 9 (K): CA 54.570 54.570 54.893 -0.323 RESID 9 (K): CB 32.580 32.580 31.343 1.237 RESID 9 (K): H 8.500 8.500 7.883 0.617 N HA C CA CB H RESID 4 (T): -1.834 0.268 ----- -1.223 9.127 0.555 RESID 5 (T): -0.508 0.129 ----- -2.006 9.177 0.819 RESID 6 (T): -5.792 0.096 ----- -2.178 10.521 0.742 RESID 7 (T): -6.821 0.099 ----- -1.522 9.371 0.573 RESID 8 (K): -3.096 -0.026 ----- -0.908 2.768 -0.065 RESID 9 (K): 0.325 -0.015 ----- -0.323 1.237 0.617 DATA CS_STAT_INFO N RMS: 3.945 ppm Count: 6 Average Difference: 2.954 +/- 2.864 ppm DATA CS_STAT_INFO HA RMS: 0.143 ppm Count: 7 Average Difference: -0.106 +/- 0.105 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: 1.407 ppm Count: 7 Average Difference: 1.251 +/- 0.696 ppm DATA CS_STAT_INFO CB RMS: 7.322 ppm Count: 7 Average Difference: -6.019 +/- 4.503 ppm DATA CS_STAT_INFO HN RMS: 0.611 ppm Count: 6 Average Difference: -0.540 +/- 0.314 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (P): HA 4.650 4.650 4.417 0.233 RESID 3 (P): CA 62.770 62.770 63.065 -0.295 RESID 3 (P): CB 32.120 32.120 32.248 -0.128 RESID 4 (T): N 113.200 113.200 114.724 -1.524 RESID 4 (T): HA 4.710 4.710 4.456 0.254 RESID 4 (T): CA 59.900 59.900 61.684 -1.784 RESID 4 (T): CB 79.320 79.320 69.834 9.486 RESID 4 (T): H 8.710 8.710 8.128 0.582 RESID 5 (T): N 111.800 111.800 117.352 -5.552 RESID 5 (T): HA 4.790 4.790 4.601 0.189 RESID 5 (T): CA 59.280 59.280 61.144 -1.864 RESID 5 (T): CB 80.090 80.090 70.350 9.740 RESID 5 (T): H 8.910 8.910 8.355 0.555 RESID 6 (T): N 110.600 110.600 115.095 -4.495 RESID 6 (T): HA 4.750 4.750 4.590 0.160 RESID 6 (T): CA 59.270 59.270 61.129 -1.859 RESID 6 (T): CB 80.720 80.720 70.124 10.596 RESID 6 (T): H 8.940 8.940 8.194 0.746 RESID 7 (T): N 109.800 109.800 114.194 -4.394 RESID 7 (T): HA 4.530 4.530 4.455 0.075 RESID 7 (T): CA 59.220 59.220 61.451 -2.231 RESID 7 (T): CB 79.400 79.400 69.898 9.502 RESID 7 (T): H 8.880 8.880 8.343 0.537 RESID 8 (K): N 119.600 119.600 125.624 -6.024 RESID 8 (K): HA 4.240 4.240 4.338 -0.098 RESID 8 (K): CA 55.340 55.340 56.677 -1.337 RESID 8 (K): CB 33.940 33.940 32.835 1.105 RESID 8 (K): H 8.460 8.460 8.675 -0.215 RESID 9 (K): N 124.600 124.600 124.910 -0.310 RESID 9 (K): HA 4.400 4.400 4.522 -0.122 RESID 9 (K): CA 54.570 54.570 55.880 -1.310 RESID 9 (K): CB 32.580 32.580 32.787 -0.207 RESID 9 (K): H 8.500 8.500 8.690 -0.190 N HA C CA CB H RESID 4 (T): -1.524 0.254 ----- -1.784 9.486 0.582 RESID 5 (T): -5.552 0.189 ----- -1.864 9.740 0.555 RESID 6 (T): -4.495 0.160 ----- -1.859 10.596 0.746 RESID 7 (T): -4.394 0.075 ----- -2.231 9.502 0.537 RESID 8 (K): -6.024 -0.098 ----- -1.337 1.105 -0.215 RESID 9 (K): -0.310 -0.122 ----- -1.310 -0.207 -0.190 DATA CS_STAT_INFO N RMS: 4.263 ppm Count: 6 Average Difference: 3.717 +/- 2.288 ppm DATA CS_STAT_INFO HA RMS: 0.173 ppm Count: 7 Average Difference: -0.099 +/- 0.154 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: 1.634 ppm Count: 7 Average Difference: 1.526 +/- 0.631 ppm DATA CS_STAT_INFO CB RMS: 7.452 ppm Count: 7 Average Difference: -5.728 +/- 5.149 ppm DATA CS_STAT_INFO HN RMS: 0.512 ppm Count: 6 Average Difference: -0.336 +/- 0.424 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (P): HA 4.650 4.650 4.653 -0.003 RESID 3 (P): CA 62.770 62.770 64.331 -1.561 RESID 3 (P): CB 32.120 32.120 32.049 0.071 RESID 4 (T): N 113.200 113.200 113.066 0.134 RESID 4 (T): HA 4.710 4.710 4.524 0.186 RESID 4 (T): CA 59.900 59.900 61.059 -1.159 RESID 4 (T): CB 79.320 79.320 71.153 8.167 RESID 4 (T): H 8.710 8.710 8.082 0.628 RESID 5 (T): N 111.800 111.800 113.073 -1.273 RESID 5 (T): HA 4.790 4.790 4.693 0.097 RESID 5 (T): CA 59.280 59.280 61.637 -2.357 RESID 5 (T): CB 80.090 80.090 70.451 9.639 RESID 5 (T): H 8.910 8.910 8.105 0.805 RESID 6 (T): N 110.600 110.600 116.851 -6.251 RESID 6 (T): HA 4.750 4.750 4.573 0.177 RESID 6 (T): CA 59.270 59.270 61.258 -1.988 RESID 6 (T): CB 80.720 80.720 70.048 10.672 RESID 6 (T): H 8.940 8.940 8.232 0.708 RESID 7 (T): N 109.800 109.800 116.447 -6.647 RESID 7 (T): HA 4.530 4.530 4.438 0.092 RESID 7 (T): CA 59.220 59.220 61.631 -2.411 RESID 7 (T): CB 79.400 79.400 69.915 9.485 RESID 7 (T): H 8.880 8.880 8.339 0.541 RESID 8 (K): N 119.600 119.600 124.400 -4.800 RESID 8 (K): HA 4.240 4.240 4.351 -0.111 RESID 8 (K): CA 55.340 55.340 55.882 -0.542 RESID 8 (K): CB 33.940 33.940 33.383 0.557 RESID 8 (K): H 8.460 8.460 8.472 -0.012 RESID 9 (K): N 124.600 124.600 121.495 3.105 RESID 9 (K): HA 4.400 4.400 4.348 0.052 RESID 9 (K): CA 54.570 54.570 55.392 -0.822 RESID 9 (K): CB 32.580 32.580 31.357 1.223 RESID 9 (K): H 8.500 8.500 8.380 0.120 N HA C CA CB H RESID 4 (T): 0.134 0.186 ----- -1.159 8.167 0.628 RESID 5 (T): -1.273 0.097 ----- -2.357 9.639 0.805 RESID 6 (T): -6.251 0.177 ----- -1.988 10.672 0.708 RESID 7 (T): -6.647 0.092 ----- -2.411 9.485 0.541 RESID 8 (K): -4.800 -0.111 ----- -0.542 0.557 -0.012 RESID 9 (K): 3.105 0.052 ----- -0.822 1.223 0.120 DATA CS_STAT_INFO N RMS: 4.427 ppm Count: 6 Average Difference: 2.622 +/- 3.907 ppm DATA CS_STAT_INFO HA RMS: 0.119 ppm Count: 7 Average Difference: -0.070 +/- 0.104 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: 1.693 ppm Count: 7 Average Difference: 1.549 +/- 0.740 ppm DATA CS_STAT_INFO CB RMS: 7.224 ppm Count: 7 Average Difference: -5.688 +/- 4.810 ppm DATA CS_STAT_INFO HN RMS: 0.555 ppm Count: 6 Average Difference: -0.465 +/- 0.333 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (P): HA 4.650 4.650 4.403 0.247 RESID 3 (P): CA 62.770 62.770 63.549 -0.779 RESID 3 (P): CB 32.120 32.120 32.111 0.009 RESID 4 (T): N 113.200 113.200 112.951 0.249 RESID 4 (T): HA 4.710 4.710 4.522 0.188 RESID 4 (T): CA 59.900 59.900 61.333 -1.433 RESID 4 (T): CB 79.320 79.320 71.043 8.277 RESID 4 (T): H 8.710 8.710 8.057 0.653 RESID 5 (T): N 111.800 111.800 116.687 -4.887 RESID 5 (T): HA 4.790 4.790 4.636 0.154 RESID 5 (T): CA 59.280 59.280 61.354 -2.074 RESID 5 (T): CB 80.090 80.090 70.168 9.922 RESID 5 (T): H 8.910 8.910 8.280 0.630 RESID 6 (T): N 110.600 110.600 115.022 -4.422 RESID 6 (T): HA 4.750 4.750 4.584 0.166 RESID 6 (T): CA 59.270 59.270 61.115 -1.845 RESID 6 (T): CB 80.720 80.720 70.238 10.482 RESID 6 (T): H 8.940 8.940 8.195 0.745 RESID 7 (T): N 109.800 109.800 113.700 -3.900 RESID 7 (T): HA 4.530 4.530 4.441 0.089 RESID 7 (T): CA 59.220 59.220 61.560 -2.340 RESID 7 (T): CB 79.400 79.400 69.883 9.517 RESID 7 (T): H 8.880 8.880 8.266 0.614 RESID 8 (K): N 119.600 119.600 125.123 -5.523 RESID 8 (K): HA 4.240 4.240 4.318 -0.078 RESID 8 (K): CA 55.340 55.340 56.125 -0.785 RESID 8 (K): CB 33.940 33.940 33.327 0.613 RESID 8 (K): H 8.460 8.460 8.456 0.004 RESID 9 (K): N 124.600 124.600 124.870 -0.270 RESID 9 (K): HA 4.400 4.400 4.403 -0.003 RESID 9 (K): CA 54.570 54.570 55.333 -0.763 RESID 9 (K): CB 32.580 32.580 31.842 0.738 RESID 9 (K): H 8.500 8.500 8.401 0.099 N HA C CA CB H RESID 4 (T): 0.249 0.188 ----- -1.433 8.277 0.653 RESID 5 (T): -4.887 0.154 ----- -2.074 9.922 0.630 RESID 6 (T): -4.422 0.166 ----- -1.845 10.482 0.745 RESID 7 (T): -3.900 0.089 ----- -2.340 9.517 0.614 RESID 8 (K): -5.523 -0.078 ----- -0.785 0.613 0.004 RESID 9 (K): -0.270 -0.003 ----- -0.763 0.738 0.099 DATA CS_STAT_INFO N RMS: 3.858 ppm Count: 6 Average Difference: 3.125 +/- 2.477 ppm DATA CS_STAT_INFO HA RMS: 0.152 ppm Count: 7 Average Difference: -0.109 +/- 0.114 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: 1.560 ppm Count: 7 Average Difference: 1.431 +/- 0.671 ppm DATA CS_STAT_INFO CB RMS: 7.254 ppm Count: 7 Average Difference: -5.651 +/- 4.912 ppm DATA CS_STAT_INFO HN RMS: 0.542 ppm Count: 6 Average Difference: -0.457 +/- 0.319 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (P): HA 4.650 4.650 4.671 -0.021 RESID 3 (P): CA 62.770 62.770 64.270 -1.500 RESID 3 (P): CB 32.120 32.120 32.056 0.064 RESID 4 (T): N 113.200 113.200 113.102 0.098 RESID 4 (T): HA 4.710 4.710 4.486 0.224 RESID 4 (T): CA 59.900 59.900 61.127 -1.227 RESID 4 (T): CB 79.320 79.320 71.019 8.301 RESID 4 (T): H 8.710 8.710 8.060 0.650 RESID 5 (T): N 111.800 111.800 113.857 -2.057 RESID 5 (T): HA 4.790 4.790 4.679 0.111 RESID 5 (T): CA 59.280 59.280 62.000 -2.720 RESID 5 (T): CB 80.090 80.090 70.664 9.426 RESID 5 (T): H 8.910 8.910 8.228 0.682 RESID 6 (T): N 110.600 110.600 116.269 -5.669 RESID 6 (T): HA 4.750 4.750 4.718 0.032 RESID 6 (T): CA 59.270 59.270 61.285 -2.015 RESID 6 (T): CB 80.720 80.720 69.793 10.927 RESID 6 (T): H 8.940 8.940 8.283 0.657 RESID 7 (T): N 109.800 109.800 112.635 -2.835 RESID 7 (T): HA 4.530 4.530 4.534 -0.004 RESID 7 (T): CA 59.220 59.220 60.891 -1.671 RESID 7 (T): CB 79.400 79.400 71.263 8.137 RESID 7 (T): H 8.880 8.880 7.944 0.936 RESID 8 (K): N 119.600 119.600 122.806 -3.206 RESID 8 (K): HA 4.240 4.240 4.329 -0.089 RESID 8 (K): CA 55.340 55.340 56.741 -1.401 RESID 8 (K): CB 33.940 33.940 32.593 1.347 RESID 8 (K): H 8.460 8.460 8.599 -0.139 RESID 9 (K): N 124.600 124.600 123.341 1.259 RESID 9 (K): HA 4.400 4.400 4.456 -0.056 RESID 9 (K): CA 54.570 54.570 55.964 -1.393 RESID 9 (K): CB 32.580 32.580 33.146 -0.566 RESID 9 (K): H 8.500 8.500 8.507 -0.007 N HA C CA CB H RESID 4 (T): 0.098 0.224 ----- -1.227 8.301 0.650 RESID 5 (T): -2.057 0.111 ----- -2.720 9.426 0.682 RESID 6 (T): -5.669 0.032 ----- -2.015 10.927 0.657 RESID 7 (T): -2.835 -0.004 ----- -1.671 8.137 0.936 RESID 8 (K): -3.206 -0.089 ----- -1.401 1.347 -0.139 RESID 9 (K): 1.259 -0.056 ----- -1.393 -0.566 -0.007 DATA CS_STAT_INFO N RMS: 3.063 ppm Count: 6 Average Difference: 2.068 +/- 2.474 ppm DATA CS_STAT_INFO HA RMS: 0.104 ppm Count: 7 Average Difference: -0.028 +/- 0.108 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: 1.769 ppm Count: 7 Average Difference: 1.704 +/- 0.514 ppm DATA CS_STAT_INFO CB RMS: 7.026 ppm Count: 7 Average Difference: -5.377 +/- 4.885 ppm DATA CS_STAT_INFO HN RMS: 0.607 ppm Count: 6 Average Difference: -0.463 +/- 0.431 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (P): HA 4.650 4.650 4.356 0.294 RESID 3 (P): CA 62.770 62.770 63.632 -0.862 RESID 3 (P): CB 32.120 32.120 31.071 1.049 RESID 4 (T): N 113.200 113.200 117.437 -4.237 RESID 4 (T): HA 4.710 4.710 4.579 0.131 RESID 4 (T): CA 59.900 59.900 60.437 -0.537 RESID 4 (T): CB 79.320 79.320 70.811 8.509 RESID 4 (T): H 8.710 8.710 7.936 0.774 RESID 5 (T): N 111.800 111.800 114.339 -2.539 RESID 5 (T): HA 4.790 4.790 4.646 0.144 RESID 5 (T): CA 59.280 59.280 61.589 -2.309 RESID 5 (T): CB 80.090 80.090 70.665 9.425 RESID 5 (T): H 8.910 8.910 8.160 0.750 RESID 6 (T): N 110.600 110.600 116.716 -6.116 RESID 6 (T): HA 4.750 4.750 4.570 0.180 RESID 6 (T): CA 59.270 59.270 61.359 -2.089 RESID 6 (T): CB 80.720 80.720 70.258 10.462 RESID 6 (T): H 8.940 8.940 8.302 0.638 RESID 7 (T): N 109.800 109.800 112.360 -2.560 RESID 7 (T): HA 4.530 4.530 4.444 0.086 RESID 7 (T): CA 59.220 59.220 61.789 -2.569 RESID 7 (T): CB 79.400 79.400 70.903 8.497 RESID 7 (T): H 8.880 8.880 8.064 0.816 RESID 8 (K): N 119.600 119.600 122.309 -2.709 RESID 8 (K): HA 4.240 4.240 3.857 0.383 RESID 8 (K): CA 55.340 55.340 57.357 -2.017 RESID 8 (K): CB 33.940 33.940 32.494 1.446 RESID 8 (K): H 8.460 8.460 8.396 0.064 RESID 9 (K): N 124.600 124.600 120.832 3.768 RESID 9 (K): HA 4.400 4.400 4.113 0.287 RESID 9 (K): CA 54.570 54.570 56.366 -1.796 RESID 9 (K): CB 32.580 32.580 31.481 1.099 RESID 9 (K): H 8.500 8.500 8.200 0.300 N HA C CA CB H RESID 4 (T): -4.237 0.131 ----- -0.537 8.509 0.774 RESID 5 (T): -2.539 0.144 ----- -2.309 9.425 0.750 RESID 6 (T): -6.116 0.180 ----- -2.089 10.462 0.638 RESID 7 (T): -2.560 0.086 ----- -2.569 8.497 0.816 RESID 8 (K): -2.709 0.383 ----- -2.017 1.446 0.064 RESID 9 (K): 3.768 0.287 ----- -1.796 1.099 0.300 DATA CS_STAT_INFO N RMS: 3.871 ppm Count: 6 Average Difference: 2.399 +/- 3.328 ppm DATA CS_STAT_INFO HA RMS: 0.237 ppm Count: 7 Average Difference: -0.215 +/- 0.108 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: 1.875 ppm Count: 7 Average Difference: 1.740 +/- 0.756 ppm DATA CS_STAT_INFO CB RMS: 7.044 ppm Count: 7 Average Difference: -5.784 +/- 4.342 ppm DATA CS_STAT_INFO HN RMS: 0.623 ppm Count: 6 Average Difference: -0.557 +/- 0.306 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (P): HA 4.650 4.650 4.328 0.322 RESID 3 (P): CA 62.770 62.770 64.088 -1.318 RESID 3 (P): CB 32.120 32.120 30.529 1.591 RESID 4 (T): N 113.200 113.200 117.197 -3.997 RESID 4 (T): HA 4.710 4.710 4.582 0.128 RESID 4 (T): CA 59.900 59.900 60.465 -0.565 RESID 4 (T): CB 79.320 79.320 71.032 8.288 RESID 4 (T): H 8.710 8.710 7.925 0.785 RESID 5 (T): N 111.800 111.800 115.368 -3.568 RESID 5 (T): HA 4.790 4.790 4.615 0.175 RESID 5 (T): CA 59.280 59.280 61.391 -2.111 RESID 5 (T): CB 80.090 80.090 69.851 10.239 RESID 5 (T): H 8.910 8.910 8.171 0.739 RESID 6 (T): N 110.600 110.600 116.915 -6.315 RESID 6 (T): HA 4.750 4.750 4.566 0.184 RESID 6 (T): CA 59.270 59.270 61.202 -1.932 RESID 6 (T): CB 80.720 80.720 69.915 10.805 RESID 6 (T): H 8.940 8.940 8.344 0.596 RESID 7 (T): N 109.800 109.800 115.762 -5.962 RESID 7 (T): HA 4.530 4.530 4.451 0.079 RESID 7 (T): CA 59.220 59.220 61.738 -2.518 RESID 7 (T): CB 79.400 79.400 69.755 9.645 RESID 7 (T): H 8.880 8.880 8.382 0.498 RESID 8 (K): N 119.600 119.600 122.248 -2.648 RESID 8 (K): HA 4.240 4.240 3.995 0.245 RESID 8 (K): CA 55.340 55.340 57.351 -2.011 RESID 8 (K): CB 33.940 33.940 32.953 0.987 RESID 8 (K): H 8.460 8.460 8.506 -0.046 RESID 9 (K): N 124.600 124.600 119.779 4.821 RESID 9 (K): HA 4.400 4.400 4.533 -0.133 RESID 9 (K): CA 54.570 54.570 55.829 -1.259 RESID 9 (K): CB 32.580 32.580 32.247 0.333 RESID 9 (K): H 8.500 8.500 8.398 0.102 N HA C CA CB H RESID 4 (T): -3.997 0.128 ----- -0.565 8.288 0.785 RESID 5 (T): -3.568 0.175 ----- -2.111 10.239 0.739 RESID 6 (T): -6.315 0.184 ----- -1.932 10.805 0.596 RESID 7 (T): -5.962 0.079 ----- -2.518 9.645 0.498 RESID 8 (K): -2.648 0.245 ----- -2.011 0.987 -0.046 RESID 9 (K): 4.821 -0.133 ----- -1.259 0.333 0.102 DATA CS_STAT_INFO N RMS: 4.733 ppm Count: 6 Average Difference: 2.945 +/- 4.058 ppm DATA CS_STAT_INFO HA RMS: 0.196 ppm Count: 7 Average Difference: -0.143 +/- 0.145 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: 1.782 ppm Count: 7 Average Difference: 1.673 +/- 0.660 ppm DATA CS_STAT_INFO CB RMS: 7.435 ppm Count: 7 Average Difference: -5.984 +/- 4.765 ppm DATA CS_STAT_INFO HN RMS: 0.544 ppm Count: 6 Average Difference: -0.446 +/- 0.342 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (P): HA 4.650 4.650 4.390 0.260 RESID 3 (P): CA 62.770 62.770 63.713 -0.943 RESID 3 (P): CB 32.120 32.120 31.258 0.862 RESID 4 (T): N 113.200 113.200 117.925 -4.725 RESID 4 (T): HA 4.710 4.710 4.529 0.181 RESID 4 (T): CA 59.900 59.900 60.593 -0.693 RESID 4 (T): CB 79.320 79.320 71.174 8.146 RESID 4 (T): H 8.710 8.710 7.935 0.775 RESID 5 (T): N 111.800 111.800 115.129 -3.329 RESID 5 (T): HA 4.790 4.790 4.606 0.184 RESID 5 (T): CA 59.280 59.280 61.354 -2.074 RESID 5 (T): CB 80.090 80.090 69.837 10.253 RESID 5 (T): H 8.910 8.910 8.231 0.679 RESID 6 (T): N 110.600 110.600 116.626 -6.026 RESID 6 (T): HA 4.750 4.750 4.591 0.159 RESID 6 (T): CA 59.270 59.270 61.475 -2.205 RESID 6 (T): CB 80.720 80.720 69.916 10.804 RESID 6 (T): H 8.940 8.940 8.264 0.676 RESID 7 (T): N 109.800 109.800 115.929 -6.129 RESID 7 (T): HA 4.530 4.530 4.428 0.102 RESID 7 (T): CA 59.220 59.220 61.443 -2.223 RESID 7 (T): CB 79.400 79.400 70.245 9.155 RESID 7 (T): H 8.880 8.880 8.300 0.580 RESID 8 (K): N 119.600 119.600 122.339 -2.739 RESID 8 (K): HA 4.240 4.240 4.339 -0.099 RESID 8 (K): CA 55.340 55.340 55.831 -0.491 RESID 8 (K): CB 33.940 33.940 33.237 0.703 RESID 8 (K): H 8.460 8.460 8.479 -0.019 RESID 9 (K): N 124.600 124.600 126.167 -1.567 RESID 9 (K): HA 4.400 4.400 4.433 -0.033 RESID 9 (K): CA 54.570 54.570 55.317 -0.747 RESID 9 (K): CB 32.580 32.580 31.811 0.769 RESID 9 (K): H 8.500 8.500 8.333 0.167 N HA C CA CB H RESID 4 (T): -4.725 0.181 ----- -0.693 8.146 0.775 RESID 5 (T): -3.329 0.184 ----- -2.074 10.253 0.679 RESID 6 (T): -6.026 0.159 ----- -2.205 10.804 0.676 RESID 7 (T): -6.129 0.102 ----- -2.223 9.155 0.580 RESID 8 (K): -2.739 -0.099 ----- -0.491 0.703 -0.019 RESID 9 (K): -1.567 -0.033 ----- -0.747 0.769 0.167 DATA CS_STAT_INFO N RMS: 4.420 ppm Count: 6 Average Difference: 4.086 +/- 1.848 ppm DATA CS_STAT_INFO HA RMS: 0.161 ppm Count: 7 Average Difference: -0.108 +/- 0.129 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: 1.525 ppm Count: 7 Average Difference: 1.339 +/- 0.787 ppm DATA CS_STAT_INFO CB RMS: 7.308 ppm Count: 7 Average Difference: -5.813 +/- 4.784 ppm DATA CS_STAT_INFO HN RMS: 0.560 ppm Count: 6 Average Difference: -0.476 +/- 0.323 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (P): HA 4.650 4.650 4.446 0.204 RESID 3 (P): CA 62.770 62.770 63.132 -0.362 RESID 3 (P): CB 32.120 32.120 32.122 -0.002 RESID 4 (T): N 113.200 113.200 113.252 -0.052 RESID 4 (T): HA 4.710 4.710 4.496 0.214 RESID 4 (T): CA 59.900 59.900 61.407 -1.507 RESID 4 (T): CB 79.320 79.320 71.107 8.213 RESID 4 (T): H 8.710 8.710 8.093 0.617 RESID 5 (T): N 111.800 111.800 115.551 -3.751 RESID 5 (T): HA 4.790 4.790 4.636 0.154 RESID 5 (T): CA 59.280 59.280 61.508 -2.228 RESID 5 (T): CB 80.090 80.090 69.906 10.184 RESID 5 (T): H 8.910 8.910 8.232 0.678 RESID 6 (T): N 110.600 110.600 115.232 -4.632 RESID 6 (T): HA 4.750 4.750 4.614 0.136 RESID 6 (T): CA 59.270 59.270 61.460 -2.190 RESID 6 (T): CB 80.720 80.720 70.100 10.620 RESID 6 (T): H 8.940 8.940 8.254 0.686 RESID 7 (T): N 109.800 109.800 112.901 -3.101 RESID 7 (T): HA 4.530 4.530 4.431 0.099 RESID 7 (T): CA 59.220 59.220 61.805 -2.585 RESID 7 (T): CB 79.400 79.400 70.287 9.113 RESID 7 (T): H 8.880 8.880 8.192 0.688 RESID 8 (K): N 119.600 119.600 122.302 -2.702 RESID 8 (K): HA 4.240 4.240 4.000 0.240 RESID 8 (K): CA 55.340 55.340 56.608 -1.268 RESID 8 (K): CB 33.940 33.940 33.074 0.866 RESID 8 (K): H 8.460 8.460 8.458 0.002 RESID 9 (K): N 124.600 124.600 121.779 2.821 RESID 9 (K): HA 4.400 4.400 4.408 -0.008 RESID 9 (K): CA 54.570 54.570 55.702 -1.132 RESID 9 (K): CB 32.580 32.580 32.279 0.301 RESID 9 (K): H 8.500 8.500 8.173 0.327 N HA C CA CB H RESID 4 (T): -0.052 0.214 ----- -1.507 8.213 0.617 RESID 5 (T): -3.751 0.154 ----- -2.228 10.184 0.678 RESID 6 (T): -4.632 0.136 ----- -2.190 10.620 0.686 RESID 7 (T): -3.101 0.099 ----- -2.585 9.113 0.688 RESID 8 (K): -2.702 0.240 ----- -1.268 0.866 0.002 RESID 9 (K): 2.821 -0.008 ----- -1.132 0.301 0.327 DATA CS_STAT_INFO N RMS: 3.173 ppm Count: 6 Average Difference: 1.903 +/- 2.781 ppm DATA CS_STAT_INFO HA RMS: 0.168 ppm Count: 7 Average Difference: -0.149 +/- 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: 1.762 ppm Count: 7 Average Difference: 1.610 +/- 0.773 ppm DATA CS_STAT_INFO CB RMS: 7.249 ppm Count: 7 Average Difference: -5.613 +/- 4.954 ppm DATA CS_STAT_INFO HN RMS: 0.561 ppm Count: 6 Average Difference: -0.500 +/- 0.281 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (P): HA 4.650 4.650 4.621 0.029 RESID 3 (P): CA 62.770 62.770 62.795 -0.025 RESID 3 (P): CB 32.120 32.120 32.122 -0.002 RESID 4 (T): N 113.200 113.200 114.935 -1.735 RESID 4 (T): HA 4.710 4.710 4.496 0.214 RESID 4 (T): CA 59.900 59.900 61.582 -1.682 RESID 4 (T): CB 79.320 79.320 69.928 9.392 RESID 4 (T): H 8.710 8.710 8.265 0.445 RESID 5 (T): N 111.800 111.800 116.418 -4.618 RESID 5 (T): HA 4.790 4.790 4.587 0.203 RESID 5 (T): CA 59.280 59.280 61.466 -2.186 RESID 5 (T): CB 80.090 80.090 70.212 9.878 RESID 5 (T): H 8.910 8.910 8.265 0.645 RESID 6 (T): N 110.600 110.600 116.976 -6.376 RESID 6 (T): HA 4.750 4.750 4.708 0.042 RESID 6 (T): CA 59.270 59.270 61.159 -1.889 RESID 6 (T): CB 80.720 80.720 69.814 10.906 RESID 6 (T): H 8.940 8.940 8.568 0.372 RESID 7 (T): N 109.800 109.800 112.974 -3.174 RESID 7 (T): HA 4.530 4.530 4.912 -0.382 RESID 7 (T): CA 59.220 59.220 61.319 -2.099 RESID 7 (T): CB 79.400 79.400 72.039 7.361 RESID 7 (T): H 8.880 8.880 8.692 0.188 RESID 8 (K): N 119.600 119.600 120.792 -1.192 RESID 8 (K): HA 4.240 4.240 4.423 -0.183 RESID 8 (K): CA 55.340 55.340 55.886 -0.546 RESID 8 (K): CB 33.940 33.940 34.159 -0.219 RESID 8 (K): H 8.460 8.460 8.200 0.260 RESID 9 (K): N 124.600 124.600 122.915 1.685 RESID 9 (K): HA 4.400 4.400 4.129 0.271 RESID 9 (K): CA 54.570 54.570 56.074 -1.504 RESID 9 (K): CB 32.580 32.580 32.113 0.467 RESID 9 (K): H 8.500 8.500 8.739 -0.239 N HA C CA CB H RESID 4 (T): -1.735 0.214 ----- -1.682 9.392 0.445 RESID 5 (T): -4.618 0.203 ----- -2.186 9.878 0.645 RESID 6 (T): -6.376 0.042 ----- -1.889 10.906 0.372 RESID 7 (T): -3.174 -0.382 ----- -2.099 7.361 0.188 RESID 8 (K): -1.192 -0.183 ----- -0.546 -0.219 0.260 RESID 9 (K): 1.685 0.271 ----- -1.504 0.467 -0.239 DATA CS_STAT_INFO N RMS: 3.636 ppm Count: 6 Average Difference: 2.568 +/- 2.819 ppm DATA CS_STAT_INFO HA RMS: 0.221 ppm Count: 7 Average Difference: -0.028 +/- 0.237 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: 1.610 ppm Count: 7 Average Difference: 1.419 +/- 0.822 ppm DATA CS_STAT_INFO CB RMS: 7.163 ppm Count: 7 Average Difference: -5.398 +/- 5.087 ppm DATA CS_STAT_INFO HN RMS: 0.390 ppm Count: 6 Average Difference: -0.278 +/- 0.299 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (P): HA 4.650 4.650 4.416 0.234 RESID 3 (P): CA 62.770 62.770 63.092 -0.322 RESID 3 (P): CB 32.120 32.120 32.250 -0.130 RESID 4 (T): N 113.200 113.200 114.429 -1.229 RESID 4 (T): HA 4.710 4.710 4.490 0.220 RESID 4 (T): CA 59.900 59.900 61.712 -1.812 RESID 4 (T): CB 79.320 79.320 69.861 9.459 RESID 4 (T): H 8.710 8.710 8.099 0.611 RESID 5 (T): N 111.800 111.800 116.641 -4.841 RESID 5 (T): HA 4.790 4.790 4.640 0.150 RESID 5 (T): CA 59.280 59.280 61.157 -1.877 RESID 5 (T): CB 80.090 80.090 70.398 9.692 RESID 5 (T): H 8.910 8.910 8.228 0.682 RESID 6 (T): N 110.600 110.600 115.338 -4.738 RESID 6 (T): HA 4.750 4.750 4.609 0.141 RESID 6 (T): CA 59.270 59.270 61.124 -1.854 RESID 6 (T): CB 80.720 80.720 70.405 10.315 RESID 6 (T): H 8.940 8.940 8.225 0.715 RESID 7 (T): N 109.800 109.800 114.610 -4.810 RESID 7 (T): HA 4.530 4.530 4.437 0.093 RESID 7 (T): CA 59.220 59.220 61.420 -2.200 RESID 7 (T): CB 79.400 79.400 70.007 9.393 RESID 7 (T): H 8.880 8.880 8.359 0.521 RESID 8 (K): N 119.600 119.600 126.993 -7.393 RESID 8 (K): HA 4.240 4.240 4.243 -0.003 RESID 8 (K): CA 55.340 55.340 54.679 0.661 RESID 8 (K): CB 33.940 33.940 31.571 2.369 RESID 8 (K): H 8.460 8.460 8.870 -0.410 RESID 9 (K): N 124.600 124.600 121.871 2.729 RESID 9 (K): HA 4.400 4.400 4.028 0.372 RESID 9 (K): CA 54.570 54.570 56.218 -1.648 RESID 9 (K): CB 32.580 32.580 31.118 1.462 RESID 9 (K): H 8.500 8.500 7.912 0.588 N HA C CA CB H RESID 4 (T): -1.229 0.220 ----- -1.812 9.459 0.611 RESID 5 (T): -4.841 0.150 ----- -1.877 9.692 0.682 RESID 6 (T): -4.738 0.141 ----- -1.854 10.315 0.715 RESID 7 (T): -4.810 0.093 ----- -2.200 9.393 0.521 RESID 8 (K): -7.393 -0.003 ----- 0.661 2.369 -0.410 RESID 9 (K): 2.729 0.372 ----- -1.648 1.462 0.588 DATA CS_STAT_INFO N RMS: 4.702 ppm Count: 6 Average Difference: 3.380 +/- 3.580 ppm DATA CS_STAT_INFO HA RMS: 0.204 ppm Count: 7 Average Difference: -0.172 +/- 0.119 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: 1.619 ppm Count: 7 Average Difference: 1.293 +/- 1.052 ppm DATA CS_STAT_INFO CB RMS: 7.424 ppm Count: 7 Average Difference: -6.080 +/- 4.602 ppm DATA CS_STAT_INFO HN RMS: 0.597 ppm Count: 6 Average Difference: -0.451 +/- 0.427 ppm