For BMRB entry 17873: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.400 113.400 114.764 -1.364 RESID 3 (T): HA 4.420 4.420 4.876 -0.456 RESID 3 (T): CA 61.800 61.800 61.743 0.057 RESID 3 (T): CB 69.860 69.860 70.735 -0.875 RESID 3 (T): H 8.280 8.280 8.331 -0.051 RESID 4 (T): N 116.700 116.700 114.058 2.642 RESID 4 (T): HA 4.500 4.500 4.800 -0.300 RESID 4 (T): CA 61.590 61.590 61.163 0.427 RESID 4 (T): CB 70.120 70.120 72.112 -1.992 RESID 4 (T): H 8.130 8.130 8.531 -0.401 RESID 5 (T): N 116.100 116.100 112.941 3.159 RESID 5 (T): HA 4.700 4.700 4.655 0.045 RESID 5 (T): CA 58.610 58.610 59.513 -0.903 RESID 5 (T): CB 77.640 77.640 70.472 7.168 RESID 5 (T): H 8.510 8.510 7.904 0.606 RESID 6 (P): HA 4.450 4.450 4.327 0.123 RESID 6 (P): CA 62.650 62.650 63.385 -0.734 RESID 6 (P): CB 32.350 32.350 30.448 1.902 RESID 7 (L): N 121.500 121.500 119.998 1.502 RESID 7 (L): HA 4.140 4.140 4.485 -0.345 RESID 7 (L): CA 55.480 55.480 54.578 0.902 RESID 7 (L): CB 42.640 42.640 41.958 0.682 RESID 7 (L): H 8.210 8.210 8.118 0.092 N HA C CA CB H RESID 4 (T): 2.642 -0.300 ----- 0.427 -1.992 -0.401 RESID 5 (T): 3.159 0.045 ----- -0.903 7.168 0.606 RESID 6 (P): ----- 0.123 ----- -0.734 1.902 ----- RESID 7 (L): 1.502 -0.345 ----- 0.902 0.682 0.092 DATA CS_STAT_INFO N RMS: 2.295 ppm Count: 4 Average Difference: -1.485 +/- 2.021 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 5 Average Difference: 0.187 +/- 0.255 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: 0.686 ppm Count: 5 Average Difference: 0.050 +/- 0.765 ppm DATA CS_STAT_INFO CB RMS: 3.470 ppm Count: 5 Average Difference: -1.377 +/- 3.561 ppm DATA CS_STAT_INFO HN RMS: 0.367 ppm Count: 4 Average Difference: -0.061 +/- 0.418 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.400 113.400 114.265 -0.865 RESID 3 (T): HA 4.420 4.420 4.845 -0.425 RESID 3 (T): CA 61.800 61.800 61.828 -0.028 RESID 3 (T): CB 69.860 69.860 70.958 -1.098 RESID 3 (T): H 8.280 8.280 8.582 -0.302 RESID 4 (T): N 116.700 116.700 114.361 2.339 RESID 4 (T): HA 4.500 4.500 4.858 -0.358 RESID 4 (T): CA 61.590 61.590 61.197 0.393 RESID 4 (T): CB 70.120 70.120 71.988 -1.868 RESID 4 (T): H 8.130 8.130 8.425 -0.295 RESID 5 (T): N 116.100 116.100 113.294 2.806 RESID 5 (T): HA 4.700 4.700 4.702 -0.002 RESID 5 (T): CA 58.610 58.610 60.288 -1.679 RESID 5 (T): CB 77.640 77.640 69.894 7.746 RESID 5 (T): H 8.510 8.510 7.975 0.535 RESID 6 (P): HA 4.450 4.450 4.362 0.088 RESID 6 (P): CA 62.650 62.650 64.145 -1.495 RESID 6 (P): CB 32.350 32.350 30.708 1.642 RESID 7 (L): N 121.500 121.500 120.964 0.536 RESID 7 (L): HA 4.140 4.140 4.451 -0.311 RESID 7 (L): CA 55.480 55.480 55.054 0.426 RESID 7 (L): CB 42.640 42.640 43.333 -0.693 RESID 7 (L): H 8.210 8.210 8.613 -0.403 N HA C CA CB H RESID 4 (T): 2.339 -0.358 ----- 0.393 -1.868 -0.295 RESID 5 (T): 2.806 -0.002 ----- -1.679 7.746 0.535 RESID 6 (P): ----- 0.088 ----- -1.495 1.642 ----- RESID 7 (L): 0.536 -0.311 ----- 0.426 -0.693 -0.403 DATA CS_STAT_INFO N RMS: 1.896 ppm Count: 4 Average Difference: -1.204 +/- 1.691 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 5 Average Difference: 0.202 +/- 0.229 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: 1.038 ppm Count: 5 Average Difference: 0.476 +/- 1.031 ppm DATA CS_STAT_INFO CB RMS: 3.684 ppm Count: 5 Average Difference: -1.146 +/- 3.915 ppm DATA CS_STAT_INFO HN RMS: 0.396 ppm Count: 4 Average Difference: 0.116 +/- 0.437 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.400 113.400 113.514 -0.114 RESID 3 (T): HA 4.420 4.420 4.475 -0.055 RESID 3 (T): CA 61.800 61.800 62.010 -0.210 RESID 3 (T): CB 69.860 69.860 69.387 0.473 RESID 3 (T): H 8.280 8.280 8.551 -0.271 RESID 4 (T): N 116.700 116.700 116.534 0.166 RESID 4 (T): HA 4.500 4.500 4.582 -0.082 RESID 4 (T): CA 61.590 61.590 61.401 0.189 RESID 4 (T): CB 70.120 70.120 69.987 0.133 RESID 4 (T): H 8.130 8.130 7.723 0.407 RESID 5 (T): N 116.100 116.100 112.991 3.109 RESID 5 (T): HA 4.700 4.700 4.625 0.075 RESID 5 (T): CA 58.610 58.610 59.918 -1.308 RESID 5 (T): CB 77.640 77.640 70.149 7.491 RESID 5 (T): H 8.510 8.510 7.859 0.651 RESID 6 (P): HA 4.450 4.450 4.359 0.091 RESID 6 (P): CA 62.650 62.650 63.176 -0.526 RESID 6 (P): CB 32.350 32.350 32.171 0.179 RESID 7 (L): N 121.500 121.500 123.975 -2.475 RESID 7 (L): HA 4.140 4.140 4.439 -0.299 RESID 7 (L): CA 55.480 55.480 55.506 -0.026 RESID 7 (L): CB 42.640 42.640 42.461 0.179 RESID 7 (L): H 8.210 8.210 8.311 -0.101 N HA C CA CB H RESID 4 (T): 0.166 -0.082 ----- 0.189 0.133 0.407 RESID 5 (T): 3.109 0.075 ----- -1.308 7.491 0.651 RESID 6 (P): ----- 0.091 ----- -0.526 0.179 ----- RESID 7 (L): -2.475 -0.299 ----- -0.026 0.179 -0.101 DATA CS_STAT_INFO N RMS: 1.989 ppm Count: 4 Average Difference: -0.172 +/- 2.289 ppm DATA CS_STAT_INFO HA RMS: 0.150 ppm Count: 5 Average Difference: 0.054 +/- 0.157 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: 0.643 ppm Count: 5 Average Difference: 0.376 +/- 0.583 ppm DATA CS_STAT_INFO CB RMS: 3.359 ppm Count: 5 Average Difference: -1.691 +/- 3.245 ppm DATA CS_STAT_INFO HN RMS: 0.410 ppm Count: 4 Average Difference: -0.172 +/- 0.430 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.400 113.400 114.187 -0.787 RESID 3 (T): HA 4.420 4.420 4.641 -0.221 RESID 3 (T): CA 61.800 61.800 61.942 -0.142 RESID 3 (T): CB 69.860 69.860 70.281 -0.421 RESID 3 (T): H 8.280 8.280 8.255 0.025 RESID 4 (T): N 116.700 116.700 115.405 1.295 RESID 4 (T): HA 4.500 4.500 4.813 -0.313 RESID 4 (T): CA 61.590 61.590 61.281 0.309 RESID 4 (T): CB 70.120 70.120 71.799 -1.679 RESID 4 (T): H 8.130 8.130 8.426 -0.296 RESID 5 (T): N 116.100 116.100 112.681 3.419 RESID 5 (T): HA 4.700 4.700 4.709 -0.009 RESID 5 (T): CA 58.610 58.610 59.788 -1.178 RESID 5 (T): CB 77.640 77.640 69.843 7.797 RESID 5 (T): H 8.510 8.510 8.157 0.353 RESID 6 (P): HA 4.450 4.450 4.460 -0.010 RESID 6 (P): CA 62.650 62.650 63.036 -0.386 RESID 6 (P): CB 32.350 32.350 31.651 0.699 RESID 7 (L): N 121.500 121.500 122.506 -1.006 RESID 7 (L): HA 4.140 4.140 4.495 -0.355 RESID 7 (L): CA 55.480 55.480 54.987 0.493 RESID 7 (L): CB 42.640 42.640 42.538 0.102 RESID 7 (L): H 8.210 8.210 7.966 0.244 N HA C CA CB H RESID 4 (T): 1.295 -0.313 ----- 0.309 -1.679 -0.296 RESID 5 (T): 3.419 -0.009 ----- -1.178 7.797 0.353 RESID 6 (P): ----- -0.010 ----- -0.386 0.699 ----- RESID 7 (L): -1.006 -0.355 ----- 0.493 0.102 0.244 DATA CS_STAT_INFO N RMS: 1.936 ppm Count: 4 Average Difference: -0.730 +/- 2.071 ppm DATA CS_STAT_INFO HA RMS: 0.233 ppm Count: 5 Average Difference: 0.181 +/- 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: 0.616 ppm Count: 5 Average Difference: 0.181 +/- 0.658 ppm DATA CS_STAT_INFO CB RMS: 3.586 ppm Count: 5 Average Difference: -1.300 +/- 3.736 ppm DATA CS_STAT_INFO HN RMS: 0.261 ppm Count: 4 Average Difference: -0.081 +/- 0.286 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.400 113.400 114.748 -1.348 RESID 3 (T): HA 4.420 4.420 4.837 -0.417 RESID 3 (T): CA 61.800 61.800 62.282 -0.482 RESID 3 (T): CB 69.860 69.860 68.394 1.466 RESID 3 (T): H 8.280 8.280 8.583 -0.303 RESID 4 (T): N 116.700 116.700 115.214 1.486 RESID 4 (T): HA 4.500 4.500 5.085 -0.585 RESID 4 (T): CA 61.590 61.590 61.334 0.256 RESID 4 (T): CB 70.120 70.120 71.002 -0.882 RESID 4 (T): H 8.130 8.130 8.155 -0.025 RESID 5 (T): N 116.100 116.100 112.191 3.909 RESID 5 (T): HA 4.700 4.700 4.668 0.032 RESID 5 (T): CA 58.610 58.610 59.539 -0.929 RESID 5 (T): CB 77.640 77.640 69.758 7.882 RESID 5 (T): H 8.510 8.510 8.000 0.510 RESID 6 (P): HA 4.450 4.450 4.378 0.072 RESID 6 (P): CA 62.650 62.650 63.885 -1.235 RESID 6 (P): CB 32.350 32.350 30.984 1.366 RESID 7 (L): N 121.500 121.500 123.558 -2.058 RESID 7 (L): HA 4.140 4.140 4.669 -0.529 RESID 7 (L): CA 55.480 55.480 54.475 1.005 RESID 7 (L): CB 42.640 42.640 44.785 -2.145 RESID 7 (L): H 8.210 8.210 8.072 0.138 N HA C CA CB H RESID 4 (T): 1.486 -0.585 ----- 0.256 -0.882 -0.025 RESID 5 (T): 3.909 0.032 ----- -0.929 7.882 0.510 RESID 6 (P): ----- 0.072 ----- -1.235 1.366 ----- RESID 7 (L): -2.058 -0.529 ----- 1.005 -2.145 0.138 DATA CS_STAT_INFO N RMS: 2.426 ppm Count: 4 Average Difference: -0.497 +/- 2.742 ppm DATA CS_STAT_INFO HA RMS: 0.401 ppm Count: 5 Average Difference: 0.285 +/- 0.314 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.860 ppm Count: 5 Average Difference: 0.277 +/- 0.910 ppm DATA CS_STAT_INFO CB RMS: 3.782 ppm Count: 5 Average Difference: -1.537 +/- 3.863 ppm DATA CS_STAT_INFO HN RMS: 0.305 ppm Count: 4 Average Difference: -0.080 +/- 0.339 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.400 113.400 113.926 -0.526 RESID 3 (T): HA 4.420 4.420 4.425 -0.005 RESID 3 (T): CA 61.800 61.800 63.295 -1.495 RESID 3 (T): CB 69.860 69.860 69.226 0.634 RESID 3 (T): H 8.280 8.280 8.269 0.011 RESID 4 (T): N 116.700 116.700 115.391 1.309 RESID 4 (T): HA 4.500 4.500 4.696 -0.196 RESID 4 (T): CA 61.590 61.590 61.362 0.228 RESID 4 (T): CB 70.120 70.120 71.666 -1.546 RESID 4 (T): H 8.130 8.130 8.148 -0.018 RESID 5 (T): N 116.100 116.100 112.917 3.183 RESID 5 (T): HA 4.700 4.700 4.656 0.044 RESID 5 (T): CA 58.610 58.610 59.360 -0.750 RESID 5 (T): CB 77.640 77.640 69.546 8.094 RESID 5 (T): H 8.510 8.510 7.939 0.571 RESID 6 (P): HA 4.450 4.450 4.375 0.075 RESID 6 (P): CA 62.650 62.650 62.765 -0.115 RESID 6 (P): CB 32.350 32.350 32.322 0.028 RESID 7 (L): N 121.500 121.500 119.296 2.204 RESID 7 (L): HA 4.140 4.140 4.248 -0.108 RESID 7 (L): CA 55.480 55.480 55.780 -0.300 RESID 7 (L): CB 42.640 42.640 40.386 2.254 RESID 7 (L): H 8.210 8.210 8.339 -0.129 N HA C CA CB H RESID 4 (T): 1.309 -0.196 ----- 0.228 -1.546 -0.018 RESID 5 (T): 3.183 0.044 ----- -0.750 8.094 0.571 RESID 6 (P): ----- 0.075 ----- -0.115 0.028 ----- RESID 7 (L): 2.204 -0.108 ----- -0.300 2.254 -0.129 DATA CS_STAT_INFO N RMS: 2.060 ppm Count: 4 Average Difference: -1.542 +/- 1.577 ppm DATA CS_STAT_INFO HA RMS: 0.107 ppm Count: 5 Average Difference: 0.038 +/- 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: 0.769 ppm Count: 5 Average Difference: 0.486 +/- 0.665 ppm DATA CS_STAT_INFO CB RMS: 3.831 ppm Count: 5 Average Difference: -1.893 +/- 3.724 ppm DATA CS_STAT_INFO HN RMS: 0.293 ppm Count: 4 Average Difference: -0.108 +/- 0.314 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.400 113.400 114.174 -0.774 RESID 3 (T): HA 4.420 4.420 5.039 -0.619 RESID 3 (T): CA 61.800 61.800 61.590 0.210 RESID 3 (T): CB 69.860 69.860 70.210 -0.350 RESID 3 (T): H 8.280 8.280 8.496 -0.216 RESID 4 (T): N 116.700 116.700 117.124 -0.424 RESID 4 (T): HA 4.500 4.500 4.732 -0.232 RESID 4 (T): CA 61.590 61.590 61.583 0.007 RESID 4 (T): CB 70.120 70.120 70.640 -0.520 RESID 4 (T): H 8.130 8.130 8.756 -0.626 RESID 5 (T): N 116.100 116.100 113.743 2.357 RESID 5 (T): HA 4.700 4.700 4.617 0.083 RESID 5 (T): CA 58.610 58.610 59.742 -1.132 RESID 5 (T): CB 77.640 77.640 69.387 8.253 RESID 5 (T): H 8.510 8.510 7.914 0.596 RESID 6 (P): HA 4.450 4.450 4.345 0.105 RESID 6 (P): CA 62.650 62.650 63.042 -0.392 RESID 6 (P): CB 32.350 32.350 32.080 0.270 RESID 7 (L): N 121.500 121.500 124.908 -3.408 RESID 7 (L): HA 4.140 4.140 4.294 -0.154 RESID 7 (L): CA 55.480 55.480 54.973 0.507 RESID 7 (L): CB 42.640 42.640 40.466 2.174 RESID 7 (L): H 8.210 8.210 8.431 -0.221 N HA C CA CB H RESID 4 (T): -0.424 -0.232 ----- 0.007 -0.520 -0.626 RESID 5 (T): 2.357 0.083 ----- -1.132 8.253 0.596 RESID 6 (P): ----- 0.105 ----- -0.392 0.270 ----- RESID 7 (L): -3.408 -0.154 ----- 0.507 2.174 -0.221 DATA CS_STAT_INFO N RMS: 2.118 ppm Count: 4 Average Difference: 0.562 +/- 2.358 ppm DATA CS_STAT_INFO HA RMS: 0.309 ppm Count: 5 Average Difference: 0.163 +/- 0.294 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: 0.589 ppm Count: 5 Average Difference: 0.160 +/- 0.634 ppm DATA CS_STAT_INFO CB RMS: 3.829 ppm Count: 5 Average Difference: -1.965 +/- 3.674 ppm DATA CS_STAT_INFO HN RMS: 0.459 ppm Count: 4 Average Difference: 0.117 +/- 0.512 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.400 113.400 115.534 -2.134 RESID 3 (T): HA 4.420 4.420 4.659 -0.239 RESID 3 (T): CA 61.800 61.800 62.193 -0.393 RESID 3 (T): CB 69.860 69.860 69.625 0.235 RESID 3 (T): H 8.280 8.280 8.134 0.146 RESID 4 (T): N 116.700 116.700 116.269 0.431 RESID 4 (T): HA 4.500 4.500 4.608 -0.108 RESID 4 (T): CA 61.590 61.590 61.655 -0.065 RESID 4 (T): CB 70.120 70.120 70.455 -0.335 RESID 4 (T): H 8.130 8.130 8.382 -0.252 RESID 5 (T): N 116.100 116.100 114.802 1.298 RESID 5 (T): HA 4.700 4.700 4.627 0.073 RESID 5 (T): CA 58.610 58.610 59.817 -1.207 RESID 5 (T): CB 77.640 77.640 69.182 8.458 RESID 5 (T): H 8.510 8.510 7.892 0.618 RESID 6 (P): HA 4.450 4.450 4.406 0.044 RESID 6 (P): CA 62.650 62.650 63.760 -1.110 RESID 6 (P): CB 32.350 32.350 30.868 1.482 RESID 7 (L): N 121.500 121.500 123.398 -1.898 RESID 7 (L): HA 4.140 4.140 4.712 -0.572 RESID 7 (L): CA 55.480 55.480 54.904 0.576 RESID 7 (L): CB 42.640 42.640 43.872 -1.232 RESID 7 (L): H 8.210 8.210 8.338 -0.128 N HA C CA CB H RESID 4 (T): 0.431 -0.108 ----- -0.065 -0.335 -0.252 RESID 5 (T): 1.298 0.073 ----- -1.207 8.458 0.618 RESID 6 (P): ----- 0.044 ----- -1.110 1.482 ----- RESID 7 (L): -1.898 -0.572 ----- 0.576 -1.232 -0.128 DATA CS_STAT_INFO N RMS: 1.583 ppm Count: 4 Average Difference: 0.576 +/- 1.703 ppm DATA CS_STAT_INFO HA RMS: 0.284 ppm Count: 5 Average Difference: 0.160 +/- 0.262 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: 0.798 ppm Count: 5 Average Difference: 0.440 +/- 0.744 ppm DATA CS_STAT_INFO CB RMS: 3.884 ppm Count: 5 Average Difference: -1.721 +/- 3.892 ppm DATA CS_STAT_INFO HN RMS: 0.348 ppm Count: 4 Average Difference: -0.096 +/- 0.386 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.400 113.400 118.747 -5.347 RESID 3 (T): HA 4.420 4.420 4.496 -0.076 RESID 3 (T): CA 61.800 61.800 61.767 0.033 RESID 3 (T): CB 69.860 69.860 68.060 1.800 RESID 3 (T): H 8.280 8.280 8.433 -0.153 RESID 4 (T): N 116.700 116.700 114.857 1.843 RESID 4 (T): HA 4.500 4.500 4.555 -0.055 RESID 4 (T): CA 61.590 61.590 61.334 0.256 RESID 4 (T): CB 70.120 70.120 71.056 -0.936 RESID 4 (T): H 8.130 8.130 7.517 0.613 RESID 5 (T): N 116.100 116.100 111.170 4.930 RESID 5 (T): HA 4.700 4.700 4.646 0.054 RESID 5 (T): CA 58.610 58.610 59.600 -0.990 RESID 5 (T): CB 77.640 77.640 69.758 7.882 RESID 5 (T): H 8.510 8.510 7.874 0.636 RESID 6 (P): HA 4.450 4.450 4.381 0.069 RESID 6 (P): CA 62.650 62.650 63.881 -1.231 RESID 6 (P): CB 32.350 32.350 31.036 1.314 RESID 7 (L): N 121.500 121.500 123.346 -1.846 RESID 7 (L): HA 4.140 4.140 4.570 -0.430 RESID 7 (L): CA 55.480 55.480 54.047 1.433 RESID 7 (L): CB 42.640 42.640 44.702 -2.062 RESID 7 (L): H 8.210 8.210 8.039 0.171 N HA C CA CB H RESID 4 (T): 1.843 -0.055 ----- 0.256 -0.936 0.613 RESID 5 (T): 4.930 0.054 ----- -0.990 7.882 0.636 RESID 6 (P): ----- 0.069 ----- -1.231 1.314 ----- RESID 7 (L): -1.846 -0.430 ----- 1.433 -2.062 0.171 DATA CS_STAT_INFO N RMS: 3.863 ppm Count: 4 Average Difference: 0.105 +/- 4.459 ppm DATA CS_STAT_INFO HA RMS: 0.201 ppm Count: 5 Average Difference: 0.088 +/- 0.202 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: 0.961 ppm Count: 5 Average Difference: 0.100 +/- 1.068 ppm DATA CS_STAT_INFO CB RMS: 3.801 ppm Count: 5 Average Difference: -1.600 +/- 3.854 ppm DATA CS_STAT_INFO HN RMS: 0.456 ppm Count: 4 Average Difference: -0.317 +/- 0.379 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.400 113.400 113.380 0.020 RESID 3 (T): HA 4.420 4.420 4.340 0.080 RESID 3 (T): CA 61.800 61.800 62.101 -0.301 RESID 3 (T): CB 69.860 69.860 69.147 0.713 RESID 3 (T): H 8.280 8.280 8.201 0.079 RESID 4 (T): N 116.700 116.700 113.923 2.777 RESID 4 (T): HA 4.500 4.500 4.581 -0.081 RESID 4 (T): CA 61.590 61.590 61.350 0.240 RESID 4 (T): CB 70.120 70.120 71.581 -1.461 RESID 4 (T): H 8.130 8.130 7.599 0.531 RESID 5 (T): N 116.100 116.100 112.459 3.641 RESID 5 (T): HA 4.700 4.700 4.638 0.062 RESID 5 (T): CA 58.610 58.610 59.203 -0.593 RESID 5 (T): CB 77.640 77.640 69.664 7.976 RESID 5 (T): H 8.510 8.510 7.933 0.577 RESID 6 (P): HA 4.450 4.450 4.294 0.156 RESID 6 (P): CA 62.650 62.650 64.237 -1.587 RESID 6 (P): CB 32.350 32.350 30.624 1.726 RESID 7 (L): N 121.500 121.500 121.677 -0.177 RESID 7 (L): HA 4.140 4.140 4.404 -0.264 RESID 7 (L): CA 55.480 55.480 55.510 -0.030 RESID 7 (L): CB 42.640 42.640 43.728 -1.088 RESID 7 (L): H 8.210 8.210 8.473 -0.263 N HA C CA CB H RESID 4 (T): 2.777 -0.081 ----- 0.240 -1.461 0.531 RESID 5 (T): 3.641 0.062 ----- -0.593 7.976 0.577 RESID 6 (P): ----- 0.156 ----- -1.587 1.726 ----- RESID 7 (L): -0.177 -0.264 ----- -0.030 -1.088 -0.263 DATA CS_STAT_INFO N RMS: 2.291 ppm Count: 4 Average Difference: -1.565 +/- 1.932 ppm DATA CS_STAT_INFO HA RMS: 0.149 ppm Count: 5 Average Difference: 0.009 +/- 0.166 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: 0.777 ppm Count: 5 Average Difference: 0.454 +/- 0.705 ppm DATA CS_STAT_INFO CB RMS: 3.753 ppm Count: 5 Average Difference: -1.573 +/- 3.809 ppm DATA CS_STAT_INFO HN RMS: 0.415 ppm Count: 4 Average Difference: -0.231 +/- 0.398 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.400 113.400 116.985 -3.585 RESID 3 (T): HA 4.420 4.420 4.546 -0.126 RESID 3 (T): CA 61.800 61.800 62.154 -0.354 RESID 3 (T): CB 69.860 69.860 67.952 1.908 RESID 3 (T): H 8.280 8.280 8.287 -0.007 RESID 4 (T): N 116.700 116.700 120.229 -3.529 RESID 4 (T): HA 4.500 4.500 4.700 -0.200 RESID 4 (T): CA 61.590 61.590 61.103 0.487 RESID 4 (T): CB 70.120 70.120 70.445 -0.325 RESID 4 (T): H 8.130 8.130 7.902 0.228 RESID 5 (T): N 116.100 116.100 114.133 1.967 RESID 5 (T): HA 4.700 4.700 4.705 -0.005 RESID 5 (T): CA 58.610 58.610 59.972 -1.362 RESID 5 (T): CB 77.640 77.640 69.142 8.498 RESID 5 (T): H 8.510 8.510 7.951 0.559 RESID 6 (P): HA 4.450 4.450 4.360 0.090 RESID 6 (P): CA 62.650 62.650 62.978 -0.328 RESID 6 (P): CB 32.350 32.350 32.034 0.316 RESID 7 (L): N 121.500 121.500 124.673 -3.173 RESID 7 (L): HA 4.140 4.140 4.337 -0.197 RESID 7 (L): CA 55.480 55.480 55.529 -0.049 RESID 7 (L): CB 42.640 42.640 41.993 0.647 RESID 7 (L): H 8.210 8.210 8.437 -0.227 N HA C CA CB H RESID 4 (T): -3.529 -0.200 ----- 0.487 -0.325 0.228 RESID 5 (T): 1.967 -0.005 ----- -1.362 8.498 0.559 RESID 6 (P): ----- 0.090 ----- -0.328 0.316 ----- RESID 7 (L): -3.173 -0.197 ----- -0.049 0.647 -0.227 DATA CS_STAT_INFO N RMS: 3.132 ppm Count: 4 Average Difference: 2.080 +/- 2.704 ppm DATA CS_STAT_INFO HA RMS: 0.143 ppm Count: 5 Average Difference: 0.087 +/- 0.127 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: 0.682 ppm Count: 5 Average Difference: 0.321 +/- 0.673 ppm DATA CS_STAT_INFO CB RMS: 3.911 ppm Count: 5 Average Difference: -2.209 +/- 3.609 ppm DATA CS_STAT_INFO HN RMS: 0.322 ppm Count: 4 Average Difference: -0.138 +/- 0.336 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.400 113.400 114.497 -1.097 RESID 3 (T): HA 4.420 4.420 4.442 -0.022 RESID 3 (T): CA 61.800 61.800 62.662 -0.862 RESID 3 (T): CB 69.860 69.860 69.086 0.774 RESID 3 (T): H 8.280 8.280 8.397 -0.117 RESID 4 (T): N 116.700 116.700 114.447 2.253 RESID 4 (T): HA 4.500 4.500 4.714 -0.214 RESID 4 (T): CA 61.590 61.590 60.854 0.736 RESID 4 (T): CB 70.120 70.120 71.460 -1.340 RESID 4 (T): H 8.130 8.130 7.846 0.284 RESID 5 (T): N 116.100 116.100 113.408 2.692 RESID 5 (T): HA 4.700 4.700 4.608 0.092 RESID 5 (T): CA 58.610 58.610 59.725 -1.115 RESID 5 (T): CB 77.640 77.640 69.204 8.436 RESID 5 (T): H 8.510 8.510 7.996 0.514 RESID 6 (P): HA 4.450 4.450 4.423 0.027 RESID 6 (P): CA 62.650 62.650 62.980 -0.329 RESID 6 (P): CB 32.350 32.350 31.822 0.528 RESID 7 (L): N 121.500 121.500 120.408 1.092 RESID 7 (L): HA 4.140 4.140 4.499 -0.359 RESID 7 (L): CA 55.480 55.480 54.591 0.889 RESID 7 (L): CB 42.640 42.640 41.965 0.675 RESID 7 (L): H 8.210 8.210 8.142 0.068 N HA C CA CB H RESID 4 (T): 2.253 -0.214 ----- 0.736 -1.340 0.284 RESID 5 (T): 2.692 0.092 ----- -1.115 8.436 0.514 RESID 6 (P): ----- 0.027 ----- -0.329 0.528 ----- RESID 7 (L): 1.092 -0.359 ----- 0.889 0.675 0.068 DATA CS_STAT_INFO N RMS: 1.918 ppm Count: 4 Average Difference: -1.235 +/- 1.695 ppm DATA CS_STAT_INFO HA RMS: 0.192 ppm Count: 5 Average Difference: 0.095 +/- 0.186 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: 0.828 ppm Count: 5 Average Difference: 0.136 +/- 0.913 ppm DATA CS_STAT_INFO CB RMS: 3.855 ppm Count: 5 Average Difference: -1.815 +/- 3.802 ppm DATA CS_STAT_INFO HN RMS: 0.301 ppm Count: 4 Average Difference: -0.187 +/- 0.273 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.400 113.400 113.163 0.237 RESID 3 (T): HA 4.420 4.420 4.405 0.015 RESID 3 (T): CA 61.800 61.800 63.302 -1.502 RESID 3 (T): CB 69.860 69.860 69.153 0.707 RESID 3 (T): H 8.280 8.280 8.243 0.037 RESID 4 (T): N 116.700 116.700 115.741 0.959 RESID 4 (T): HA 4.500 4.500 4.532 -0.032 RESID 4 (T): CA 61.590 61.590 61.733 -0.143 RESID 4 (T): CB 70.120 70.120 70.073 0.047 RESID 4 (T): H 8.130 8.130 7.871 0.259 RESID 5 (T): N 116.100 116.100 112.880 3.220 RESID 5 (T): HA 4.700 4.700 4.594 0.106 RESID 5 (T): CA 58.610 58.610 58.912 -0.302 RESID 5 (T): CB 77.640 77.640 69.900 7.740 RESID 5 (T): H 8.510 8.510 7.792 0.718 RESID 6 (P): HA 4.450 4.450 4.413 0.037 RESID 6 (P): CA 62.650 62.650 63.190 -0.540 RESID 6 (P): CB 32.350 32.350 31.887 0.463 RESID 7 (L): N 121.500 121.500 120.393 1.107 RESID 7 (L): HA 4.140 4.140 4.602 -0.462 RESID 7 (L): CA 55.480 55.480 54.346 1.133 RESID 7 (L): CB 42.640 42.640 42.451 0.189 RESID 7 (L): H 8.210 8.210 7.954 0.256 N HA C CA CB H RESID 4 (T): 0.959 -0.032 ----- -0.143 0.047 0.259 RESID 5 (T): 3.220 0.106 ----- -0.302 7.740 0.718 RESID 6 (P): ----- 0.037 ----- -0.540 0.463 ----- RESID 7 (L): 1.107 -0.462 ----- 1.133 0.189 0.256 DATA CS_STAT_INFO N RMS: 1.773 ppm Count: 4 Average Difference: -1.381 +/- 1.284 ppm DATA CS_STAT_INFO HA RMS: 0.213 ppm Count: 5 Average Difference: 0.067 +/- 0.226 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: 0.888 ppm Count: 5 Average Difference: 0.271 +/- 0.946 ppm DATA CS_STAT_INFO CB RMS: 3.483 ppm Count: 5 Average Difference: -1.829 +/- 3.314 ppm DATA CS_STAT_INFO HN RMS: 0.403 ppm Count: 4 Average Difference: -0.317 +/- 0.287 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.400 113.400 114.744 -1.344 RESID 3 (T): HA 4.420 4.420 5.031 -0.611 RESID 3 (T): CA 61.800 61.800 61.873 -0.073 RESID 3 (T): CB 69.860 69.860 70.124 -0.264 RESID 3 (T): H 8.280 8.280 8.749 -0.469 RESID 4 (T): N 116.700 116.700 117.069 -0.369 RESID 4 (T): HA 4.500 4.500 4.935 -0.435 RESID 4 (T): CA 61.590 61.590 61.059 0.531 RESID 4 (T): CB 70.120 70.120 71.355 -1.235 RESID 4 (T): H 8.130 8.130 8.412 -0.282 RESID 5 (T): N 116.100 116.100 113.377 2.723 RESID 5 (T): HA 4.700 4.700 4.608 0.092 RESID 5 (T): CA 58.610 58.610 59.247 -0.637 RESID 5 (T): CB 77.640 77.640 69.942 7.698 RESID 5 (T): H 8.510 8.510 8.047 0.463 RESID 6 (P): HA 4.450 4.450 4.308 0.142 RESID 6 (P): CA 62.650 62.650 64.165 -1.515 RESID 6 (P): CB 32.350 32.350 30.955 1.395 RESID 7 (L): N 121.500 121.500 120.252 1.248 RESID 7 (L): HA 4.140 4.140 4.411 -0.271 RESID 7 (L): CA 55.480 55.480 55.338 0.142 RESID 7 (L): CB 42.640 42.640 43.729 -1.089 RESID 7 (L): H 8.210 8.210 8.623 -0.413 N HA C CA CB H RESID 4 (T): -0.369 -0.435 ----- 0.531 -1.235 -0.282 RESID 5 (T): 2.723 0.092 ----- -0.637 7.698 0.463 RESID 6 (P): ----- 0.142 ----- -1.515 1.395 ----- RESID 7 (L): 1.248 -0.271 ----- 0.142 -1.089 -0.413 DATA CS_STAT_INFO N RMS: 1.652 ppm Count: 4 Average Difference: -0.564 +/- 1.793 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 5 Average Difference: 0.216 +/- 0.328 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: 0.776 ppm Count: 5 Average Difference: 0.310 +/- 0.795 ppm DATA CS_STAT_INFO CB RMS: 3.577 ppm Count: 5 Average Difference: -1.301 +/- 3.726 ppm DATA CS_STAT_INFO HN RMS: 0.414 ppm Count: 4 Average Difference: 0.175 +/- 0.432 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.400 113.400 114.533 -1.133 RESID 3 (T): HA 4.420 4.420 4.468 -0.048 RESID 3 (T): CA 61.800 61.800 63.678 -1.878 RESID 3 (T): CB 69.860 69.860 68.894 0.966 RESID 3 (T): H 8.280 8.280 8.188 0.092 RESID 4 (T): N 116.700 116.700 114.710 1.990 RESID 4 (T): HA 4.500 4.500 4.699 -0.199 RESID 4 (T): CA 61.590 61.590 61.531 0.059 RESID 4 (T): CB 70.120 70.120 72.470 -2.350 RESID 4 (T): H 8.130 8.130 8.265 -0.135 RESID 5 (T): N 116.100 116.100 113.748 2.352 RESID 5 (T): HA 4.700 4.700 4.687 0.013 RESID 5 (T): CA 58.610 58.610 59.455 -0.845 RESID 5 (T): CB 77.640 77.640 69.828 7.812 RESID 5 (T): H 8.510 8.510 7.865 0.645 RESID 6 (P): HA 4.450 4.450 4.351 0.099 RESID 6 (P): CA 62.650 62.650 63.882 -1.232 RESID 6 (P): CB 32.350 32.350 31.028 1.322 RESID 7 (L): N 121.500 121.500 123.580 -2.080 RESID 7 (L): HA 4.140 4.140 4.700 -0.560 RESID 7 (L): CA 55.480 55.480 54.885 0.595 RESID 7 (L): CB 42.640 42.640 43.882 -1.242 RESID 7 (L): H 8.210 8.210 8.306 -0.096 N HA C CA CB H RESID 4 (T): 1.990 -0.199 ----- 0.059 -2.350 -0.135 RESID 5 (T): 2.352 0.013 ----- -0.845 7.812 0.645 RESID 6 (P): ----- 0.099 ----- -1.232 1.322 ----- RESID 7 (L): -2.080 -0.560 ----- 0.595 -1.242 -0.096 DATA CS_STAT_INFO N RMS: 1.943 ppm Count: 4 Average Difference: -0.282 +/- 2.220 ppm DATA CS_STAT_INFO HA RMS: 0.270 ppm Count: 5 Average Difference: 0.139 +/- 0.259 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: 0.660 +/- 0.992 ppm DATA CS_STAT_INFO CB RMS: 3.762 ppm Count: 5 Average Difference: -1.302 +/- 3.946 ppm DATA CS_STAT_INFO HN RMS: 0.336 ppm Count: 4 Average Difference: -0.127 +/- 0.360 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.400 113.400 114.029 -0.629 RESID 3 (T): HA 4.420 4.420 4.498 -0.078 RESID 3 (T): CA 61.800 61.800 62.707 -0.907 RESID 3 (T): CB 69.860 69.860 69.404 0.456 RESID 3 (T): H 8.280 8.280 8.139 0.141 RESID 4 (T): N 116.700 116.700 115.685 1.015 RESID 4 (T): HA 4.500 4.500 4.777 -0.277 RESID 4 (T): CA 61.590 61.590 61.684 -0.094 RESID 4 (T): CB 70.120 70.120 71.629 -1.509 RESID 4 (T): H 8.130 8.130 8.026 0.104 RESID 5 (T): N 116.100 116.100 112.942 3.158 RESID 5 (T): HA 4.700 4.700 4.706 -0.006 RESID 5 (T): CA 58.610 58.610 59.282 -0.672 RESID 5 (T): CB 77.640 77.640 70.534 7.106 RESID 5 (T): H 8.510 8.510 7.987 0.523 RESID 6 (P): HA 4.450 4.450 4.305 0.145 RESID 6 (P): CA 62.650 62.650 63.370 -0.720 RESID 6 (P): CB 32.350 32.350 30.998 1.352 RESID 7 (L): N 121.500 121.500 124.152 -2.652 RESID 7 (L): HA 4.140 4.140 4.182 -0.042 RESID 7 (L): CA 55.480 55.480 56.348 -0.868 RESID 7 (L): CB 42.640 42.640 42.531 0.109 RESID 7 (L): H 8.210 8.210 8.691 -0.481 N HA C CA CB H RESID 4 (T): 1.015 -0.277 ----- -0.094 -1.509 0.104 RESID 5 (T): 3.158 -0.006 ----- -0.672 7.106 0.523 RESID 6 (P): ----- 0.145 ----- -0.720 1.352 ----- RESID 7 (L): -2.652 -0.042 ----- -0.868 0.109 -0.481 DATA CS_STAT_INFO N RMS: 2.147 ppm Count: 4 Average Difference: -0.223 +/- 2.465 ppm DATA CS_STAT_INFO HA RMS: 0.145 ppm Count: 5 Average Difference: 0.052 +/- 0.152 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: 0.715 ppm Count: 5 Average Difference: 0.652 +/- 0.327 ppm DATA CS_STAT_INFO CB RMS: 3.311 ppm Count: 5 Average Difference: -1.503 +/- 3.299 ppm DATA CS_STAT_INFO HN RMS: 0.366 ppm Count: 4 Average Difference: -0.072 +/- 0.414 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.400 113.400 115.383 -1.983 RESID 3 (T): HA 4.420 4.420 4.513 -0.093 RESID 3 (T): CA 61.800 61.800 61.336 0.464 RESID 3 (T): CB 69.860 69.860 69.848 0.012 RESID 3 (T): H 8.280 8.280 8.314 -0.034 RESID 4 (T): N 116.700 116.700 115.801 0.899 RESID 4 (T): HA 4.500 4.500 4.597 -0.097 RESID 4 (T): CA 61.590 61.590 61.637 -0.047 RESID 4 (T): CB 70.120 70.120 69.562 0.558 RESID 4 (T): H 8.130 8.130 8.306 -0.176 RESID 5 (T): N 116.100 116.100 116.387 -0.287 RESID 5 (T): HA 4.700 4.700 4.700 -0.000 RESID 5 (T): CA 58.610 58.610 58.902 -0.292 RESID 5 (T): CB 77.640 77.640 69.697 7.943 RESID 5 (T): H 8.510 8.510 7.939 0.571 RESID 6 (P): HA 4.450 4.450 4.301 0.149 RESID 6 (P): CA 62.650 62.650 64.146 -1.496 RESID 6 (P): CB 32.350 32.350 31.071 1.279 RESID 7 (L): N 121.500 121.500 121.111 0.389 RESID 7 (L): HA 4.140 4.140 4.355 -0.215 RESID 7 (L): CA 55.480 55.480 55.483 -0.003 RESID 7 (L): CB 42.640 42.640 43.223 -0.583 RESID 7 (L): H 8.210 8.210 8.386 -0.176 N HA C CA CB H RESID 4 (T): 0.899 -0.097 ----- -0.047 0.558 -0.176 RESID 5 (T): -0.287 -0.000 ----- -0.292 7.943 0.571 RESID 6 (P): ----- 0.149 ----- -1.496 1.279 ----- RESID 7 (L): 0.389 -0.215 ----- -0.003 -0.583 -0.176 DATA CS_STAT_INFO N RMS: 1.115 ppm Count: 4 Average Difference: 0.246 +/- 1.256 ppm DATA CS_STAT_INFO HA RMS: 0.132 ppm Count: 5 Average Difference: 0.051 +/- 0.135 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: 0.713 ppm Count: 5 Average Difference: 0.275 +/- 0.735 ppm DATA CS_STAT_INFO CB RMS: 3.616 ppm Count: 5 Average Difference: -1.842 +/- 3.479 ppm DATA CS_STAT_INFO HN RMS: 0.312 ppm Count: 4 Average Difference: -0.046 +/- 0.356 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.400 113.400 114.534 -1.134 RESID 3 (T): HA 4.420 4.420 4.433 -0.013 RESID 3 (T): CA 61.800 61.800 63.730 -1.930 RESID 3 (T): CB 69.860 69.860 69.138 0.722 RESID 3 (T): H 8.280 8.280 8.408 -0.128 RESID 4 (T): N 116.700 116.700 115.044 1.656 RESID 4 (T): HA 4.500 4.500 4.820 -0.320 RESID 4 (T): CA 61.590 61.590 61.454 0.136 RESID 4 (T): CB 70.120 70.120 71.493 -1.373 RESID 4 (T): H 8.130 8.130 8.226 -0.096 RESID 5 (T): N 116.100 116.100 112.272 3.828 RESID 5 (T): HA 4.700 4.700 4.642 0.058 RESID 5 (T): CA 58.610 58.610 59.538 -0.928 RESID 5 (T): CB 77.640 77.640 69.538 8.102 RESID 5 (T): H 8.510 8.510 7.945 0.565 RESID 6 (P): HA 4.450 4.450 4.327 0.123 RESID 6 (P): CA 62.650 62.650 63.011 -0.361 RESID 6 (P): CB 32.350 32.350 32.062 0.288 RESID 7 (L): N 121.500 121.500 123.342 -1.842 RESID 7 (L): HA 4.140 4.140 4.354 -0.214 RESID 7 (L): CA 55.480 55.480 55.335 0.145 RESID 7 (L): CB 42.640 42.640 42.245 0.395 RESID 7 (L): H 8.210 8.210 8.247 -0.037 N HA C CA CB H RESID 4 (T): 1.656 -0.320 ----- 0.136 -1.373 -0.096 RESID 5 (T): 3.828 0.058 ----- -0.928 8.102 0.565 RESID 6 (P): ----- 0.123 ----- -0.361 0.288 ----- RESID 7 (L): -1.842 -0.214 ----- 0.145 0.395 -0.037 DATA CS_STAT_INFO N RMS: 2.349 ppm Count: 4 Average Difference: -0.627 +/- 2.614 ppm DATA CS_STAT_INFO HA RMS: 0.182 ppm Count: 5 Average Difference: 0.073 +/- 0.187 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: 0.975 ppm Count: 5 Average Difference: 0.588 +/- 0.871 ppm DATA CS_STAT_INFO CB RMS: 3.696 ppm Count: 5 Average Difference: -1.627 +/- 3.710 ppm DATA CS_STAT_INFO HN RMS: 0.294 ppm Count: 4 Average Difference: -0.076 +/- 0.328 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.400 113.400 115.986 -2.586 RESID 3 (T): HA 4.420 4.420 4.381 0.039 RESID 3 (T): CA 61.800 61.800 61.329 0.471 RESID 3 (T): CB 69.860 69.860 68.434 1.426 RESID 3 (T): H 8.280 8.280 8.161 0.119 RESID 4 (T): N 116.700 116.700 117.613 -0.913 RESID 4 (T): HA 4.500 4.500 4.436 0.064 RESID 4 (T): CA 61.590 61.590 61.912 -0.322 RESID 4 (T): CB 70.120 70.120 69.840 0.280 RESID 4 (T): H 8.130 8.130 7.576 0.554 RESID 5 (T): N 116.100 116.100 116.352 -0.252 RESID 5 (T): HA 4.700 4.700 4.636 0.064 RESID 5 (T): CA 58.610 58.610 59.238 -0.628 RESID 5 (T): CB 77.640 77.640 69.087 8.553 RESID 5 (T): H 8.510 8.510 8.104 0.406 RESID 6 (P): HA 4.450 4.450 4.359 0.091 RESID 6 (P): CA 62.650 62.650 63.963 -1.313 RESID 6 (P): CB 32.350 32.350 30.743 1.607 RESID 7 (L): N 121.500 121.500 121.129 0.371 RESID 7 (L): HA 4.140 4.140 4.380 -0.240 RESID 7 (L): CA 55.480 55.480 55.373 0.106 RESID 7 (L): CB 42.640 42.640 43.255 -0.615 RESID 7 (L): H 8.210 8.210 8.450 -0.240 N HA C CA CB H RESID 4 (T): -0.913 0.064 ----- -0.322 0.280 0.554 RESID 5 (T): -0.252 0.064 ----- -0.628 8.553 0.406 RESID 6 (P): ----- 0.091 ----- -1.313 1.607 ----- RESID 7 (L): 0.371 -0.240 ----- 0.106 -0.615 -0.240 DATA CS_STAT_INFO N RMS: 1.389 ppm Count: 4 Average Difference: 0.845 +/- 1.274 ppm DATA CS_STAT_INFO HA RMS: 0.123 ppm Count: 5 Average Difference: -0.003 +/- 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: 0.701 ppm Count: 5 Average Difference: 0.337 +/- 0.687 ppm DATA CS_STAT_INFO CB RMS: 3.955 ppm Count: 5 Average Difference: -2.250 +/- 3.637 ppm DATA CS_STAT_INFO HN RMS: 0.369 ppm Count: 4 Average Difference: -0.210 +/- 0.350 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.400 113.400 113.762 -0.362 RESID 3 (T): HA 4.420 4.420 4.426 -0.006 RESID 3 (T): CA 61.800 61.800 63.454 -1.654 RESID 3 (T): CB 69.860 69.860 69.150 0.710 RESID 3 (T): H 8.280 8.280 8.164 0.116 RESID 4 (T): N 116.700 116.700 113.830 2.870 RESID 4 (T): HA 4.500 4.500 4.835 -0.335 RESID 4 (T): CA 61.590 61.590 61.175 0.415 RESID 4 (T): CB 70.120 70.120 71.435 -1.315 RESID 4 (T): H 8.130 8.130 8.073 0.057 RESID 5 (T): N 116.100 116.100 112.146 3.954 RESID 5 (T): HA 4.700 4.700 4.651 0.049 RESID 5 (T): CA 58.610 58.610 59.565 -0.955 RESID 5 (T): CB 77.640 77.640 69.425 8.215 RESID 5 (T): H 8.510 8.510 7.961 0.549 RESID 6 (P): HA 4.450 4.450 4.317 0.133 RESID 6 (P): CA 62.650 62.650 62.747 -0.097 RESID 6 (P): CB 32.350 32.350 32.193 0.157 RESID 7 (L): N 121.500 121.500 124.293 -2.793 RESID 7 (L): HA 4.140 4.140 4.276 -0.136 RESID 7 (L): CA 55.480 55.480 54.922 0.558 RESID 7 (L): CB 42.640 42.640 40.736 1.904 RESID 7 (L): H 8.210 8.210 8.432 -0.222 N HA C CA CB H RESID 4 (T): 2.870 -0.335 ----- 0.415 -1.315 0.057 RESID 5 (T): 3.954 0.049 ----- -0.955 8.215 0.549 RESID 6 (P): ----- 0.133 ----- -0.097 0.157 ----- RESID 7 (L): -2.793 -0.136 ----- 0.558 1.904 -0.222 DATA CS_STAT_INFO N RMS: 2.820 ppm Count: 4 Average Difference: -0.917 +/- 3.079 ppm DATA CS_STAT_INFO HA RMS: 0.174 ppm Count: 5 Average Difference: 0.059 +/- 0.183 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: 0.910 ppm Count: 5 Average Difference: 0.346 +/- 0.941 ppm DATA CS_STAT_INFO CB RMS: 3.831 ppm Count: 5 Average Difference: -1.934 +/- 3.697 ppm DATA CS_STAT_INFO HN RMS: 0.303 ppm Count: 4 Average Difference: -0.125 +/- 0.319 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.400 113.400 112.413 0.987 RESID 3 (T): HA 4.420 4.420 4.527 -0.107 RESID 3 (T): CA 61.800 61.800 63.014 -1.214 RESID 3 (T): CB 69.860 69.860 70.333 -0.473 RESID 3 (T): H 8.280 8.280 8.250 0.030 RESID 4 (T): N 116.700 116.700 116.870 -0.170 RESID 4 (T): HA 4.500 4.500 4.857 -0.357 RESID 4 (T): CA 61.590 61.590 61.655 -0.065 RESID 4 (T): CB 70.120 70.120 71.146 -1.026 RESID 4 (T): H 8.130 8.130 8.091 0.039 RESID 5 (T): N 116.100 116.100 112.779 3.321 RESID 5 (T): HA 4.700 4.700 4.655 0.045 RESID 5 (T): CA 58.610 58.610 59.670 -1.060 RESID 5 (T): CB 77.640 77.640 69.369 8.271 RESID 5 (T): H 8.510 8.510 7.863 0.647 RESID 6 (P): HA 4.450 4.450 4.416 0.034 RESID 6 (P): CA 62.650 62.650 63.135 -0.485 RESID 6 (P): CB 32.350 32.350 31.957 0.393 RESID 7 (L): N 121.500 121.500 119.835 1.665 RESID 7 (L): HA 4.140 4.140 4.596 -0.456 RESID 7 (L): CA 55.480 55.480 54.514 0.966 RESID 7 (L): CB 42.640 42.640 42.426 0.214 RESID 7 (L): H 8.210 8.210 8.011 0.199 N HA C CA CB H RESID 4 (T): -0.170 -0.357 ----- -0.065 -1.026 0.039 RESID 5 (T): 3.321 0.045 ----- -1.060 8.271 0.647 RESID 6 (P): ----- 0.034 ----- -0.485 0.393 ----- RESID 7 (L): 1.665 -0.456 ----- 0.966 0.214 0.199 DATA CS_STAT_INFO N RMS: 1.924 ppm Count: 4 Average Difference: -1.451 +/- 1.459 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 5 Average Difference: 0.168 +/- 0.228 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: 0.868 ppm Count: 5 Average Difference: 0.372 +/- 0.877 ppm DATA CS_STAT_INFO CB RMS: 3.739 ppm Count: 5 Average Difference: -1.476 +/- 3.841 ppm DATA CS_STAT_INFO HN RMS: 0.339 ppm Count: 4 Average Difference: -0.229 +/- 0.289 ppm ############################################################################ For conformer 22: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.400 113.400 115.609 -2.209 RESID 3 (T): HA 4.420 4.420 4.530 -0.110 RESID 3 (T): CA 61.800 61.800 63.149 -1.349 RESID 3 (T): CB 69.860 69.860 69.154 0.706 RESID 3 (T): H 8.280 8.280 8.284 -0.004 RESID 4 (T): N 116.700 116.700 116.587 0.113 RESID 4 (T): HA 4.500 4.500 4.524 -0.024 RESID 4 (T): CA 61.590 61.590 61.228 0.362 RESID 4 (T): CB 70.120 70.120 70.779 -0.659 RESID 4 (T): H 8.130 8.130 7.444 0.686 RESID 5 (T): N 116.100 116.100 113.046 3.054 RESID 5 (T): HA 4.700 4.700 4.675 0.025 RESID 5 (T): CA 58.610 58.610 59.694 -1.084 RESID 5 (T): CB 77.640 77.640 69.810 7.830 RESID 5 (T): H 8.510 8.510 7.938 0.572 RESID 6 (P): HA 4.450 4.450 4.353 0.097 RESID 6 (P): CA 62.650 62.650 63.252 -0.602 RESID 6 (P): CB 32.350 32.350 30.853 1.497 RESID 7 (L): N 121.500 121.500 123.741 -2.241 RESID 7 (L): HA 4.140 4.140 4.166 -0.026 RESID 7 (L): CA 55.480 55.480 56.316 -0.836 RESID 7 (L): CB 42.640 42.640 42.691 -0.051 RESID 7 (L): H 8.210 8.210 8.703 -0.493 N HA C CA CB H RESID 4 (T): 0.113 -0.024 ----- 0.362 -0.659 0.686 RESID 5 (T): 3.054 0.025 ----- -1.084 7.830 0.572 RESID 6 (P): ----- 0.097 ----- -0.602 1.497 ----- RESID 7 (L): -2.241 -0.026 ----- -0.836 -0.051 -0.493 DATA CS_STAT_INFO N RMS: 2.193 ppm Count: 4 Average Difference: 0.321 +/- 2.505 ppm DATA CS_STAT_INFO HA RMS: 0.068 ppm Count: 5 Average Difference: 0.008 +/- 0.076 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: 0.915 ppm Count: 5 Average Difference: 0.702 +/- 0.657 ppm DATA CS_STAT_INFO CB RMS: 3.591 ppm Count: 5 Average Difference: -1.865 +/- 3.432 ppm DATA CS_STAT_INFO HN RMS: 0.510 ppm Count: 4 Average Difference: -0.190 +/- 0.547 ppm ############################################################################ For conformer 23: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.400 113.400 115.728 -2.328 RESID 3 (T): HA 4.420 4.420 4.487 -0.067 RESID 3 (T): CA 61.800 61.800 62.887 -1.087 RESID 3 (T): CB 69.860 69.860 68.831 1.029 RESID 3 (T): H 8.280 8.280 8.380 -0.100 RESID 4 (T): N 116.700 116.700 114.911 1.789 RESID 4 (T): HA 4.500 4.500 4.546 -0.046 RESID 4 (T): CA 61.590 61.590 60.794 0.796 RESID 4 (T): CB 70.120 70.120 70.766 -0.646 RESID 4 (T): H 8.130 8.130 7.378 0.752 RESID 5 (T): N 116.100 116.100 113.300 2.800 RESID 5 (T): HA 4.700 4.700 4.620 0.080 RESID 5 (T): CA 58.610 58.610 59.661 -1.051 RESID 5 (T): CB 77.640 77.640 69.808 7.832 RESID 5 (T): H 8.510 8.510 7.953 0.557 RESID 6 (P): HA 4.450 4.450 4.393 0.057 RESID 6 (P): CA 62.650 62.650 63.212 -0.562 RESID 6 (P): CB 32.350 32.350 31.856 0.494 RESID 7 (L): N 121.500 121.500 122.501 -1.001 RESID 7 (L): HA 4.140 4.140 4.400 -0.260 RESID 7 (L): CA 55.480 55.480 54.413 1.067 RESID 7 (L): CB 42.640 42.640 41.916 0.724 RESID 7 (L): H 8.210 8.210 8.013 0.197 N HA C CA CB H RESID 4 (T): 1.789 -0.046 ----- 0.796 -0.646 0.752 RESID 5 (T): 2.800 0.080 ----- -1.051 7.832 0.557 RESID 6 (P): ----- 0.057 ----- -0.562 0.494 ----- RESID 7 (L): -1.001 -0.260 ----- 1.067 0.724 0.197 DATA CS_STAT_INFO N RMS: 2.089 ppm Count: 4 Average Difference: -0.315 +/- 2.385 ppm DATA CS_STAT_INFO HA RMS: 0.130 ppm Count: 5 Average Difference: 0.047 +/- 0.135 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: 0.935 ppm Count: 5 Average Difference: 0.167 +/- 1.029 ppm DATA CS_STAT_INFO CB RMS: 3.566 ppm Count: 5 Average Difference: -1.887 +/- 3.384 ppm DATA CS_STAT_INFO HN RMS: 0.481 ppm Count: 4 Average Difference: -0.352 +/- 0.379 ppm ############################################################################ For conformer 24: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.400 113.400 119.048 -5.648 RESID 3 (T): HA 4.420 4.420 4.584 -0.164 RESID 3 (T): CA 61.800 61.800 62.686 -0.886 RESID 3 (T): CB 69.860 69.860 68.298 1.562 RESID 3 (T): H 8.280 8.280 8.424 -0.144 RESID 4 (T): N 116.700 116.700 118.013 -1.313 RESID 4 (T): HA 4.500 4.500 4.654 -0.154 RESID 4 (T): CA 61.590 61.590 61.424 0.166 RESID 4 (T): CB 70.120 70.120 71.171 -1.050 RESID 4 (T): H 8.130 8.130 7.751 0.379 RESID 5 (T): N 116.100 116.100 113.742 2.358 RESID 5 (T): HA 4.700 4.700 4.671 0.029 RESID 5 (T): CA 58.610 58.610 59.690 -1.080 RESID 5 (T): CB 77.640 77.640 70.042 7.598 RESID 5 (T): H 8.510 8.510 8.056 0.454 RESID 6 (P): HA 4.450 4.450 4.400 0.050 RESID 6 (P): CA 62.650 62.650 63.787 -1.137 RESID 6 (P): CB 32.350 32.350 30.831 1.518 RESID 7 (L): N 121.500 121.500 123.025 -1.525 RESID 7 (L): HA 4.140 4.140 4.693 -0.553 RESID 7 (L): CA 55.480 55.480 54.975 0.505 RESID 7 (L): CB 42.640 42.640 43.788 -1.147 RESID 7 (L): H 8.210 8.210 8.379 -0.169 N HA C CA CB H RESID 4 (T): -1.313 -0.154 ----- 0.166 -1.050 0.379 RESID 5 (T): 2.358 0.029 ----- -1.080 7.598 0.454 RESID 6 (P): ----- 0.050 ----- -1.137 1.518 ----- RESID 7 (L): -1.525 -0.553 ----- 0.505 -1.147 -0.169 DATA CS_STAT_INFO N RMS: 3.221 ppm Count: 4 Average Difference: 1.532 +/- 3.272 ppm DATA CS_STAT_INFO HA RMS: 0.268 ppm Count: 5 Average Difference: 0.158 +/- 0.242 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: 0.840 ppm Count: 5 Average Difference: 0.486 +/- 0.766 ppm DATA CS_STAT_INFO CB RMS: 3.603 ppm Count: 5 Average Difference: -1.696 +/- 3.553 ppm DATA CS_STAT_INFO HN RMS: 0.316 ppm Count: 4 Average Difference: -0.130 +/- 0.333 ppm ############################################################################ For conformer 25: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.400 113.400 113.554 -0.154 RESID 3 (T): HA 4.420 4.420 4.548 -0.128 RESID 3 (T): CA 61.800 61.800 62.103 -0.303 RESID 3 (T): CB 69.860 69.860 69.609 0.251 RESID 3 (T): H 8.280 8.280 8.110 0.170 RESID 4 (T): N 116.700 116.700 114.707 1.993 RESID 4 (T): HA 4.500 4.500 4.691 -0.191 RESID 4 (T): CA 61.590 61.590 61.663 -0.073 RESID 4 (T): CB 70.120 70.120 71.154 -1.034 RESID 4 (T): H 8.130 8.130 8.255 -0.125 RESID 5 (T): N 116.100 116.100 114.016 2.084 RESID 5 (T): HA 4.700 4.700 4.658 0.042 RESID 5 (T): CA 58.610 58.610 59.936 -1.326 RESID 5 (T): CB 77.640 77.640 68.983 8.657 RESID 5 (T): H 8.510 8.510 7.929 0.581 RESID 6 (P): HA 4.450 4.450 4.408 0.042 RESID 6 (P): CA 62.650 62.650 63.753 -1.103 RESID 6 (P): CB 32.350 32.350 30.941 1.409 RESID 7 (L): N 121.500 121.500 123.753 -2.253 RESID 7 (L): HA 4.140 4.140 4.567 -0.427 RESID 7 (L): CA 55.480 55.480 54.486 0.994 RESID 7 (L): CB 42.640 42.640 43.780 -1.140 RESID 7 (L): H 8.210 8.210 8.118 0.092 N HA C CA CB H RESID 4 (T): 1.993 -0.191 ----- -0.073 -1.034 -0.125 RESID 5 (T): 2.084 0.042 ----- -1.326 8.657 0.581 RESID 6 (P): ----- 0.042 ----- -1.103 1.409 ----- RESID 7 (L): -2.253 -0.427 ----- 0.994 -1.140 0.092 DATA CS_STAT_INFO N RMS: 1.831 ppm Count: 4 Average Difference: -0.417 +/- 2.059 ppm DATA CS_STAT_INFO HA RMS: 0.219 ppm Count: 5 Average Difference: 0.132 +/- 0.194 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: 0.901 ppm Count: 5 Average Difference: 0.362 +/- 0.923 ppm DATA CS_STAT_INFO CB RMS: 3.984 ppm Count: 5 Average Difference: -1.629 +/- 4.065 ppm DATA CS_STAT_INFO HN RMS: 0.312 ppm Count: 4 Average Difference: -0.179 +/- 0.295 ppm ############################################################################ For conformer 26: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.400 113.400 114.277 -0.877 RESID 3 (T): HA 4.420 4.420 4.903 -0.483 RESID 3 (T): CA 61.800 61.800 61.754 0.046 RESID 3 (T): CB 69.860 69.860 70.585 -0.725 RESID 3 (T): H 8.280 8.280 8.306 -0.026 RESID 4 (T): N 116.700 116.700 115.635 1.065 RESID 4 (T): HA 4.500 4.500 4.826 -0.326 RESID 4 (T): CA 61.590 61.590 61.601 -0.011 RESID 4 (T): CB 70.120 70.120 71.893 -1.773 RESID 4 (T): H 8.130 8.130 8.443 -0.313 RESID 5 (T): N 116.100 116.100 113.226 2.874 RESID 5 (T): HA 4.700 4.700 4.723 -0.023 RESID 5 (T): CA 58.610 58.610 58.936 -0.326 RESID 5 (T): CB 77.640 77.640 70.568 7.072 RESID 5 (T): H 8.510 8.510 7.992 0.518 RESID 6 (P): HA 4.450 4.450 4.285 0.165 RESID 6 (P): CA 62.650 62.650 64.187 -1.537 RESID 6 (P): CB 32.350 32.350 30.979 1.371 RESID 7 (L): N 121.500 121.500 121.174 0.326 RESID 7 (L): HA 4.140 4.140 4.405 -0.265 RESID 7 (L): CA 55.480 55.480 55.290 0.190 RESID 7 (L): CB 42.640 42.640 43.192 -0.552 RESID 7 (L): H 8.210 8.210 8.517 -0.307 N HA C CA CB H RESID 4 (T): 1.065 -0.326 ----- -0.011 -1.773 -0.313 RESID 5 (T): 2.874 -0.023 ----- -0.326 7.072 0.518 RESID 6 (P): ----- 0.165 ----- -1.537 1.371 ----- RESID 7 (L): 0.326 -0.265 ----- 0.190 -0.552 -0.307 DATA CS_STAT_INFO N RMS: 1.602 ppm Count: 4 Average Difference: -0.847 +/- 1.571 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 5 Average Difference: 0.186 +/- 0.257 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: 0.708 ppm Count: 5 Average Difference: 0.327 +/- 0.702 ppm DATA CS_STAT_INFO CB RMS: 3.343 ppm Count: 5 Average Difference: -1.079 +/- 3.537 ppm DATA CS_STAT_INFO HN RMS: 0.340 ppm Count: 4 Average Difference: 0.032 +/- 0.391 ppm ############################################################################ For conformer 27: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.400 113.400 114.830 -1.430 RESID 3 (T): HA 4.420 4.420 4.600 -0.180 RESID 3 (T): CA 61.800 61.800 62.405 -0.605 RESID 3 (T): CB 69.860 69.860 69.332 0.529 RESID 3 (T): H 8.280 8.280 8.273 0.007 RESID 4 (T): N 116.700 116.700 117.070 -0.370 RESID 4 (T): HA 4.500 4.500 4.744 -0.244 RESID 4 (T): CA 61.590 61.590 61.214 0.376 RESID 4 (T): CB 70.120 70.120 70.918 -0.798 RESID 4 (T): H 8.130 8.130 8.211 -0.081 RESID 5 (T): N 116.100 116.100 113.936 2.164 RESID 5 (T): HA 4.700 4.700 4.591 0.109 RESID 5 (T): CA 58.610 58.610 59.993 -1.383 RESID 5 (T): CB 77.640 77.640 69.871 7.769 RESID 5 (T): H 8.510 8.510 8.017 0.493 RESID 6 (P): HA 4.450 4.450 4.410 0.040 RESID 6 (P): CA 62.650 62.650 63.711 -1.061 RESID 6 (P): CB 32.350 32.350 30.976 1.374 RESID 7 (L): N 121.500 121.500 123.473 -1.973 RESID 7 (L): HA 4.140 4.140 4.625 -0.485 RESID 7 (L): CA 55.480 55.480 54.406 1.074 RESID 7 (L): CB 42.640 42.640 43.688 -1.048 RESID 7 (L): H 8.210 8.210 8.177 0.033 N HA C CA CB H RESID 4 (T): -0.370 -0.244 ----- 0.376 -0.798 -0.081 RESID 5 (T): 2.164 0.109 ----- -1.383 7.769 0.493 RESID 6 (P): ----- 0.040 ----- -1.061 1.374 ----- RESID 7 (L): -1.973 -0.485 ----- 1.074 -1.048 0.033 DATA CS_STAT_INFO N RMS: 1.640 ppm Count: 4 Average Difference: 0.402 +/- 1.836 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 5 Average Difference: 0.152 +/- 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: 0.969 ppm Count: 5 Average Difference: 0.320 +/- 1.023 ppm DATA CS_STAT_INFO CB RMS: 3.585 ppm Count: 5 Average Difference: -1.565 +/- 3.606 ppm DATA CS_STAT_INFO HN RMS: 0.250 ppm Count: 4 Average Difference: -0.113 +/- 0.258 ppm ############################################################################ For conformer 28: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.400 113.400 114.923 -1.523 RESID 3 (T): HA 4.420 4.420 4.638 -0.218 RESID 3 (T): CA 61.800 61.800 62.535 -0.735 RESID 3 (T): CB 69.860 69.860 68.582 1.278 RESID 3 (T): H 8.280 8.280 8.276 0.004 RESID 4 (T): N 116.700 116.700 113.974 2.726 RESID 4 (T): HA 4.500 4.500 4.531 -0.031 RESID 4 (T): CA 61.590 61.590 61.184 0.406 RESID 4 (T): CB 70.120 70.120 71.263 -1.143 RESID 4 (T): H 8.130 8.130 7.529 0.601 RESID 5 (T): N 116.100 116.100 112.435 3.665 RESID 5 (T): HA 4.700 4.700 4.644 0.056 RESID 5 (T): CA 58.610 58.610 59.395 -0.785 RESID 5 (T): CB 77.640 77.640 69.877 7.763 RESID 5 (T): H 8.510 8.510 7.834 0.676 RESID 6 (P): HA 4.450 4.450 4.316 0.134 RESID 6 (P): CA 62.650 62.650 64.053 -1.403 RESID 6 (P): CB 32.350 32.350 31.196 1.154 RESID 7 (L): N 121.500 121.500 121.865 -0.365 RESID 7 (L): HA 4.140 4.140 4.466 -0.326 RESID 7 (L): CA 55.480 55.480 55.287 0.193 RESID 7 (L): CB 42.640 42.640 43.425 -0.785 RESID 7 (L): H 8.210 8.210 8.539 -0.329 N HA C CA CB H RESID 4 (T): 2.726 -0.031 ----- 0.406 -1.143 0.601 RESID 5 (T): 3.665 0.056 ----- -0.785 7.763 0.676 RESID 6 (P): ----- 0.134 ----- -1.403 1.154 ----- RESID 7 (L): -0.365 -0.326 ----- 0.193 -0.785 -0.329 DATA CS_STAT_INFO N RMS: 2.414 ppm Count: 4 Average Difference: -1.126 +/- 2.466 ppm DATA CS_STAT_INFO HA RMS: 0.187 ppm Count: 5 Average Difference: 0.077 +/- 0.191 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: 0.816 ppm Count: 5 Average Difference: 0.464 +/- 0.749 ppm DATA CS_STAT_INFO CB RMS: 3.610 ppm Count: 5 Average Difference: -1.653 +/- 3.587 ppm DATA CS_STAT_INFO HN RMS: 0.482 ppm Count: 4 Average Difference: -0.238 +/- 0.483 ppm ############################################################################ For conformer 29: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.400 113.400 114.885 -1.485 RESID 3 (T): HA 4.420 4.420 4.452 -0.032 RESID 3 (T): CA 61.800 61.800 63.678 -1.878 RESID 3 (T): CB 69.860 69.860 69.373 0.487 RESID 3 (T): H 8.280 8.280 8.238 0.042 RESID 4 (T): N 116.700 116.700 114.484 2.216 RESID 4 (T): HA 4.500 4.500 4.712 -0.212 RESID 4 (T): CA 61.590 61.590 61.251 0.339 RESID 4 (T): CB 70.120 70.120 71.164 -1.044 RESID 4 (T): H 8.130 8.130 7.955 0.175 RESID 5 (T): N 116.100 116.100 113.577 2.523 RESID 5 (T): HA 4.700 4.700 4.618 0.082 RESID 5 (T): CA 58.610 58.610 60.069 -1.459 RESID 5 (T): CB 77.640 77.640 69.317 8.323 RESID 5 (T): H 8.510 8.510 7.949 0.560 RESID 6 (P): HA 4.450 4.450 4.440 0.010 RESID 6 (P): CA 62.650 62.650 63.208 -0.558 RESID 6 (P): CB 32.350 32.350 31.852 0.498 RESID 7 (L): N 121.500 121.500 120.494 1.006 RESID 7 (L): HA 4.140 4.140 4.567 -0.427 RESID 7 (L): CA 55.480 55.480 54.430 1.050 RESID 7 (L): CB 42.640 42.640 42.414 0.226 RESID 7 (L): H 8.210 8.210 7.931 0.279 N HA C CA CB H RESID 4 (T): 2.216 -0.212 ----- 0.339 -1.044 0.175 RESID 5 (T): 2.523 0.082 ----- -1.459 8.323 0.560 RESID 6 (P): ----- 0.010 ----- -0.558 0.498 ----- RESID 7 (L): 1.006 -0.427 ----- 1.050 0.226 0.279 DATA CS_STAT_INFO N RMS: 1.904 ppm Count: 4 Average Difference: -1.065 +/- 1.822 ppm DATA CS_STAT_INFO HA RMS: 0.217 ppm Count: 5 Average Difference: 0.116 +/- 0.205 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: 1.199 ppm Count: 5 Average Difference: 0.501 +/- 1.217 ppm DATA CS_STAT_INFO CB RMS: 3.766 ppm Count: 5 Average Difference: -1.698 +/- 3.758 ppm DATA CS_STAT_INFO HN RMS: 0.326 ppm Count: 4 Average Difference: -0.264 +/- 0.220 ppm ############################################################################ For conformer 30: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.400 113.400 111.293 2.107 RESID 3 (T): HA 4.420 4.420 4.474 -0.054 RESID 3 (T): CA 61.800 61.800 62.005 -0.206 RESID 3 (T): CB 69.860 69.860 69.400 0.460 RESID 3 (T): H 8.280 8.280 8.457 -0.177 RESID 4 (T): N 116.700 116.700 116.652 0.048 RESID 4 (T): HA 4.500 4.500 4.595 -0.095 RESID 4 (T): CA 61.590 61.590 61.670 -0.080 RESID 4 (T): CB 70.120 70.120 70.354 -0.234 RESID 4 (T): H 8.130 8.130 7.678 0.452 RESID 5 (T): N 116.100 116.100 113.930 2.170 RESID 5 (T): HA 4.700 4.700 4.689 0.011 RESID 5 (T): CA 58.610 58.610 59.819 -1.209 RESID 5 (T): CB 77.640 77.640 69.593 8.047 RESID 5 (T): H 8.510 8.510 8.044 0.466 RESID 6 (P): HA 4.450 4.450 4.347 0.103 RESID 6 (P): CA 62.650 62.650 63.028 -0.377 RESID 6 (P): CB 32.350 32.350 32.011 0.339 RESID 7 (L): N 121.500 121.500 123.432 -1.932 RESID 7 (L): HA 4.140 4.140 4.331 -0.191 RESID 7 (L): CA 55.480 55.480 54.812 0.668 RESID 7 (L): CB 42.640 42.640 42.215 0.425 RESID 7 (L): H 8.210 8.210 8.134 0.076 N HA C CA CB H RESID 4 (T): 0.048 -0.095 ----- -0.080 -0.234 0.452 RESID 5 (T): 2.170 0.011 ----- -1.209 8.047 0.466 RESID 6 (P): ----- 0.103 ----- -0.377 0.339 ----- RESID 7 (L): -1.932 -0.191 ----- 0.668 0.425 0.076 DATA CS_STAT_INFO N RMS: 1.795 ppm Count: 4 Average Difference: -0.598 +/- 1.954 ppm DATA CS_STAT_INFO HA RMS: 0.109 ppm Count: 5 Average Difference: 0.045 +/- 0.111 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: 0.648 ppm Count: 5 Average Difference: 0.241 +/- 0.672 ppm DATA CS_STAT_INFO CB RMS: 3.614 ppm Count: 5 Average Difference: -1.807 +/- 3.499 ppm DATA CS_STAT_INFO HN RMS: 0.339 ppm Count: 4 Average Difference: -0.204 +/- 0.312 ppm ############################################################################ For conformer 31: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.400 113.400 117.308 -3.908 RESID 3 (T): HA 4.420 4.420 4.559 -0.139 RESID 3 (T): CA 61.800 61.800 61.531 0.269 RESID 3 (T): CB 69.860 69.860 67.811 2.049 RESID 3 (T): H 8.280 8.280 8.398 -0.118 RESID 4 (T): N 116.700 116.700 118.202 -1.502 RESID 4 (T): HA 4.500 4.500 4.676 -0.176 RESID 4 (T): CA 61.590 61.590 60.980 0.610 RESID 4 (T): CB 70.120 70.120 70.523 -0.403 RESID 4 (T): H 8.130 8.130 7.742 0.388 RESID 5 (T): N 116.100 116.100 113.011 3.089 RESID 5 (T): HA 4.700 4.700 4.604 0.096 RESID 5 (T): CA 58.610 58.610 59.374 -0.764 RESID 5 (T): CB 77.640 77.640 68.945 8.695 RESID 5 (T): H 8.510 8.510 8.042 0.468 RESID 6 (P): HA 4.450 4.450 4.287 0.163 RESID 6 (P): CA 62.650 62.650 64.247 -1.597 RESID 6 (P): CB 32.350 32.350 31.417 0.933 RESID 7 (L): N 121.500 121.500 122.894 -1.394 RESID 7 (L): HA 4.140 4.140 4.400 -0.260 RESID 7 (L): CA 55.480 55.480 55.502 -0.022 RESID 7 (L): CB 42.640 42.640 42.944 -0.304 RESID 7 (L): H 8.210 8.210 8.352 -0.142 N HA C CA CB H RESID 4 (T): -1.502 -0.176 ----- 0.610 -0.403 0.388 RESID 5 (T): 3.089 0.096 ----- -0.764 8.695 0.468 RESID 6 (P): ----- 0.163 ----- -1.597 0.933 ----- RESID 7 (L): -1.394 -0.260 ----- -0.022 -0.304 -0.142 DATA CS_STAT_INFO N RMS: 2.693 ppm Count: 4 Average Difference: 0.929 +/- 2.919 ppm DATA CS_STAT_INFO HA RMS: 0.176 ppm Count: 5 Average Difference: 0.063 +/- 0.183 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: 0.301 +/- 0.884 ppm DATA CS_STAT_INFO CB RMS: 4.023 ppm Count: 5 Average Difference: -2.194 +/- 3.770 ppm DATA CS_STAT_INFO HN RMS: 0.318 ppm Count: 4 Average Difference: -0.149 +/- 0.324 ppm ############################################################################ For conformer 32: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.400 113.400 115.529 -2.129 RESID 3 (T): HA 4.420 4.420 4.434 -0.014 RESID 3 (T): CA 61.800 61.800 63.309 -1.508 RESID 3 (T): CB 69.860 69.860 69.189 0.671 RESID 3 (T): H 8.280 8.280 8.507 -0.227 RESID 4 (T): N 116.700 116.700 114.354 2.346 RESID 4 (T): HA 4.500 4.500 4.535 -0.035 RESID 4 (T): CA 61.590 61.590 61.000 0.590 RESID 4 (T): CB 70.120 70.120 71.207 -1.086 RESID 4 (T): H 8.130 8.130 7.449 0.681 RESID 5 (T): N 116.100 116.100 111.566 4.534 RESID 5 (T): HA 4.700 4.700 4.625 0.075 RESID 5 (T): CA 58.610 58.610 59.506 -0.896 RESID 5 (T): CB 77.640 77.640 69.968 7.672 RESID 5 (T): H 8.510 8.510 7.897 0.613 RESID 6 (P): HA 4.450 4.450 4.319 0.131 RESID 6 (P): CA 62.650 62.650 64.158 -1.508 RESID 6 (P): CB 32.350 32.350 30.925 1.425 RESID 7 (L): N 121.500 121.500 120.544 0.956 RESID 7 (L): HA 4.140 4.140 4.385 -0.245 RESID 7 (L): CA 55.480 55.480 55.385 0.095 RESID 7 (L): CB 42.640 42.640 43.255 -0.615 RESID 7 (L): H 8.210 8.210 8.465 -0.255 N HA C CA CB H RESID 4 (T): 2.346 -0.035 ----- 0.590 -1.086 0.681 RESID 5 (T): 4.534 0.075 ----- -0.896 7.672 0.613 RESID 6 (P): ----- 0.131 ----- -1.508 1.425 ----- RESID 7 (L): 0.956 -0.245 ----- 0.095 -0.615 -0.255 DATA CS_STAT_INFO N RMS: 2.807 ppm Count: 4 Average Difference: -1.427 +/- 2.791 ppm DATA CS_STAT_INFO HA RMS: 0.130 ppm Count: 5 Average Difference: 0.018 +/- 0.144 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: 1.069 ppm Count: 5 Average Difference: 0.646 +/- 0.952 ppm DATA CS_STAT_INFO CB RMS: 3.547 ppm Count: 5 Average Difference: -1.614 +/- 3.532 ppm DATA CS_STAT_INFO HN RMS: 0.489 ppm Count: 4 Average Difference: -0.203 +/- 0.513 ppm ############################################################################ For conformer 33: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.400 113.400 112.583 0.817 RESID 3 (T): HA 4.420 4.420 4.427 -0.007 RESID 3 (T): CA 61.800 61.800 62.897 -1.097 RESID 3 (T): CB 69.860 69.860 69.064 0.796 RESID 3 (T): H 8.280 8.280 8.403 -0.123 RESID 4 (T): N 116.700 116.700 115.295 1.405 RESID 4 (T): HA 4.500 4.500 4.721 -0.221 RESID 4 (T): CA 61.590 61.590 61.374 0.216 RESID 4 (T): CB 70.120 70.120 71.314 -1.194 RESID 4 (T): H 8.130 8.130 7.819 0.311 RESID 5 (T): N 116.100 116.100 112.563 3.537 RESID 5 (T): HA 4.700 4.700 4.619 0.081 RESID 5 (T): CA 58.610 58.610 59.886 -1.276 RESID 5 (T): CB 77.640 77.640 69.198 8.442 RESID 5 (T): H 8.510 8.510 7.971 0.539 RESID 6 (P): HA 4.450 4.450 4.415 0.035 RESID 6 (P): CA 62.650 62.650 63.261 -0.611 RESID 6 (P): CB 32.350 32.350 32.020 0.330 RESID 7 (L): N 121.500 121.500 123.802 -2.302 RESID 7 (L): HA 4.140 4.140 4.458 -0.318 RESID 7 (L): CA 55.480 55.480 54.906 0.574 RESID 7 (L): CB 42.640 42.640 42.879 -0.239 RESID 7 (L): H 8.210 8.210 8.212 -0.002 N HA C CA CB H RESID 4 (T): 1.405 -0.221 ----- 0.216 -1.194 0.311 RESID 5 (T): 3.537 0.081 ----- -1.276 8.442 0.539 RESID 6 (P): ----- 0.035 ----- -0.611 0.330 ----- RESID 7 (L): -2.302 -0.318 ----- 0.574 -0.239 -0.002 DATA CS_STAT_INFO N RMS: 2.261 ppm Count: 4 Average Difference: -0.864 +/- 2.413 ppm DATA CS_STAT_INFO HA RMS: 0.177 ppm Count: 5 Average Difference: 0.086 +/- 0.174 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: 0.439 +/- 0.809 ppm DATA CS_STAT_INFO CB RMS: 3.834 ppm Count: 5 Average Difference: -1.627 +/- 3.881 ppm DATA CS_STAT_INFO HN RMS: 0.317 ppm Count: 4 Average Difference: -0.181 +/- 0.300 ppm ############################################################################ For conformer 34: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.400 113.400 114.138 -0.738 RESID 3 (T): HA 4.420 4.420 4.507 -0.087 RESID 3 (T): CA 61.800 61.800 62.068 -0.268 RESID 3 (T): CB 69.860 69.860 69.771 0.089 RESID 3 (T): H 8.280 8.280 7.927 0.353 RESID 4 (T): N 116.700 116.700 113.116 3.584 RESID 4 (T): HA 4.500 4.500 4.700 -0.200 RESID 4 (T): CA 61.590 61.590 61.374 0.216 RESID 4 (T): CB 70.120 70.120 70.832 -0.712 RESID 4 (T): H 8.130 8.130 7.598 0.532 RESID 5 (T): N 116.100 116.100 113.689 2.411 RESID 5 (T): HA 4.700 4.700 4.652 0.048 RESID 5 (T): CA 58.610 58.610 58.816 -0.206 RESID 5 (T): CB 77.640 77.640 70.504 7.136 RESID 5 (T): H 8.510 8.510 8.005 0.505 RESID 6 (P): HA 4.450 4.450 4.293 0.157 RESID 6 (P): CA 62.650 62.650 64.241 -1.591 RESID 6 (P): CB 32.350 32.350 30.823 1.527 RESID 7 (L): N 121.500 121.500 120.014 1.486 RESID 7 (L): HA 4.140 4.140 4.372 -0.232 RESID 7 (L): CA 55.480 55.480 54.821 0.659 RESID 7 (L): CB 42.640 42.640 42.964 -0.324 RESID 7 (L): H 8.210 8.210 8.573 -0.363 N HA C CA CB H RESID 4 (T): 3.584 -0.200 ----- 0.216 -0.712 0.532 RESID 5 (T): 2.411 0.048 ----- -0.206 7.136 0.505 RESID 6 (P): ----- 0.157 ----- -1.591 1.527 ----- RESID 7 (L): 1.486 -0.232 ----- 0.659 -0.324 -0.363 DATA CS_STAT_INFO N RMS: 2.314 ppm Count: 4 Average Difference: -1.686 +/- 1.830 ppm DATA CS_STAT_INFO HA RMS: 0.160 ppm Count: 5 Average Difference: 0.063 +/- 0.165 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: 0.791 ppm Count: 5 Average Difference: 0.238 +/- 0.843 ppm DATA CS_STAT_INFO CB RMS: 3.282 ppm Count: 5 Average Difference: -1.543 +/- 3.239 ppm DATA CS_STAT_INFO HN RMS: 0.446 ppm Count: 4 Average Difference: -0.257 +/- 0.421 ppm ############################################################################ For conformer 35: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.400 113.400 114.639 -1.239 RESID 3 (T): HA 4.420 4.420 4.458 -0.038 RESID 3 (T): CA 61.800 61.800 63.077 -1.277 RESID 3 (T): CB 69.860 69.860 69.020 0.840 RESID 3 (T): H 8.280 8.280 8.350 -0.070 RESID 4 (T): N 116.700 116.700 115.182 1.518 RESID 4 (T): HA 4.500 4.500 4.553 -0.053 RESID 4 (T): CA 61.590 61.590 61.313 0.277 RESID 4 (T): CB 70.120 70.120 70.413 -0.293 RESID 4 (T): H 8.130 8.130 7.524 0.606 RESID 5 (T): N 116.100 116.100 111.999 4.101 RESID 5 (T): HA 4.700 4.700 4.673 0.027 RESID 5 (T): CA 58.610 58.610 59.424 -0.814 RESID 5 (T): CB 77.640 77.640 69.994 7.646 RESID 5 (T): H 8.510 8.510 7.830 0.680 RESID 6 (P): HA 4.450 4.450 4.345 0.105 RESID 6 (P): CA 62.650 62.650 63.107 -0.457 RESID 6 (P): CB 32.350 32.350 32.090 0.260 RESID 7 (L): N 121.500 121.500 123.589 -2.089 RESID 7 (L): HA 4.140 4.140 4.364 -0.224 RESID 7 (L): CA 55.480 55.480 54.901 0.579 RESID 7 (L): CB 42.640 42.640 42.155 0.485 RESID 7 (L): H 8.210 8.210 8.147 0.063 N HA C CA CB H RESID 4 (T): 1.518 -0.053 ----- 0.277 -0.293 0.606 RESID 5 (T): 4.101 0.027 ----- -0.814 7.646 0.680 RESID 6 (P): ----- 0.105 ----- -0.457 0.260 ----- RESID 7 (L): -2.089 -0.224 ----- 0.579 0.485 0.063 DATA CS_STAT_INFO N RMS: 2.501 ppm Count: 4 Average Difference: -0.573 +/- 2.811 ppm DATA CS_STAT_INFO HA RMS: 0.115 ppm Count: 5 Average Difference: 0.037 +/- 0.122 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: 0.763 ppm Count: 5 Average Difference: 0.339 +/- 0.765 ppm DATA CS_STAT_INFO CB RMS: 3.451 ppm Count: 5 Average Difference: -1.788 +/- 3.301 ppm DATA CS_STAT_INFO HN RMS: 0.458 ppm Count: 4 Average Difference: -0.320 +/- 0.379 ppm ############################################################################ For conformer 36: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.400 113.400 114.235 -0.835 RESID 3 (T): HA 4.420 4.420 4.437 -0.017 RESID 3 (T): CA 61.800 61.800 62.732 -0.932 RESID 3 (T): CB 69.860 69.860 69.228 0.632 RESID 3 (T): H 8.280 8.280 8.486 -0.206 RESID 4 (T): N 116.700 116.700 115.162 1.538 RESID 4 (T): HA 4.500 4.500 4.492 0.008 RESID 4 (T): CA 61.590 61.590 61.062 0.528 RESID 4 (T): CB 70.120 70.120 70.614 -0.494 RESID 4 (T): H 8.130 8.130 7.652 0.478 RESID 5 (T): N 116.100 116.100 113.673 2.427 RESID 5 (T): HA 4.700 4.700 4.702 -0.002 RESID 5 (T): CA 58.610 58.610 59.895 -1.285 RESID 5 (T): CB 77.640 77.640 69.498 8.142 RESID 5 (T): H 8.510 8.510 8.099 0.411 RESID 6 (P): HA 4.450 4.450 4.465 -0.015 RESID 6 (P): CA 62.650 62.650 63.353 -0.703 RESID 6 (P): CB 32.350 32.350 31.700 0.650 RESID 7 (L): N 121.500 121.500 122.125 -0.625 RESID 7 (L): HA 4.140 4.140 4.491 -0.351 RESID 7 (L): CA 55.480 55.480 54.879 0.601 RESID 7 (L): CB 42.640 42.640 42.598 0.042 RESID 7 (L): H 8.210 8.210 7.876 0.334 N HA C CA CB H RESID 4 (T): 1.538 0.008 ----- 0.528 -0.494 0.478 RESID 5 (T): 2.427 -0.002 ----- -1.285 8.142 0.411 RESID 6 (P): ----- -0.015 ----- -0.703 0.650 ----- RESID 7 (L): -0.625 -0.351 ----- 0.601 0.042 0.334 DATA CS_STAT_INFO N RMS: 1.528 ppm Count: 4 Average Difference: -0.626 +/- 1.610 ppm DATA CS_STAT_INFO HA RMS: 0.157 ppm Count: 5 Average Difference: 0.075 +/- 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: 0.855 ppm Count: 5 Average Difference: 0.358 +/- 0.868 ppm DATA CS_STAT_INFO CB RMS: 3.670 ppm Count: 5 Average Difference: -1.795 +/- 3.580 ppm DATA CS_STAT_INFO HN RMS: 0.371 ppm Count: 4 Average Difference: -0.254 +/- 0.312 ppm ############################################################################ For conformer 37: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.400 113.400 117.254 -3.854 RESID 3 (T): HA 4.420 4.420 4.511 -0.091 RESID 3 (T): CA 61.800 61.800 63.258 -1.458 RESID 3 (T): CB 69.860 69.860 68.663 1.197 RESID 3 (T): H 8.280 8.280 8.466 -0.186 RESID 4 (T): N 116.700 116.700 115.388 1.312 RESID 4 (T): HA 4.500 4.500 4.527 -0.027 RESID 4 (T): CA 61.590 61.590 60.928 0.662 RESID 4 (T): CB 70.120 70.120 71.076 -0.955 RESID 4 (T): H 8.130 8.130 7.430 0.700 RESID 5 (T): N 116.100 116.100 112.201 3.899 RESID 5 (T): HA 4.700 4.700 4.647 0.053 RESID 5 (T): CA 58.610 58.610 59.415 -0.805 RESID 5 (T): CB 77.640 77.640 69.811 7.829 RESID 5 (T): H 8.510 8.510 7.891 0.619 RESID 6 (P): HA 4.450 4.450 4.346 0.104 RESID 6 (P): CA 62.650 62.650 63.915 -1.265 RESID 6 (P): CB 32.350 32.350 30.867 1.483 RESID 7 (L): N 121.500 121.500 122.681 -1.181 RESID 7 (L): HA 4.140 4.140 4.644 -0.504 RESID 7 (L): CA 55.480 55.480 54.983 0.497 RESID 7 (L): CB 42.640 42.640 43.700 -1.060 RESID 7 (L): H 8.210 8.210 8.363 -0.153 N HA C CA CB H RESID 4 (T): 1.312 -0.027 ----- 0.662 -0.955 0.700 RESID 5 (T): 3.899 0.053 ----- -0.805 7.829 0.619 RESID 6 (P): ----- 0.104 ----- -1.265 1.483 ----- RESID 7 (L): -1.181 -0.504 ----- 0.497 -1.060 -0.153 DATA CS_STAT_INFO N RMS: 2.880 ppm Count: 4 Average Difference: -0.044 +/- 3.325 ppm DATA CS_STAT_INFO HA RMS: 0.235 ppm Count: 5 Average Difference: 0.093 +/- 0.242 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: 1.006 ppm Count: 5 Average Difference: 0.474 +/- 0.992 ppm DATA CS_STAT_INFO CB RMS: 3.659 ppm Count: 5 Average Difference: -1.699 +/- 3.624 ppm DATA CS_STAT_INFO HN RMS: 0.482 ppm Count: 4 Average Difference: -0.245 +/- 0.480 ppm ############################################################################ For conformer 38: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.400 113.400 116.851 -3.451 RESID 3 (T): HA 4.420 4.420 4.465 -0.045 RESID 3 (T): CA 61.800 61.800 61.977 -0.177 RESID 3 (T): CB 69.860 69.860 69.197 0.663 RESID 3 (T): H 8.280 8.280 8.233 0.047 RESID 4 (T): N 116.700 116.700 116.667 0.033 RESID 4 (T): HA 4.500 4.500 4.617 -0.117 RESID 4 (T): CA 61.590 61.590 61.610 -0.020 RESID 4 (T): CB 70.120 70.120 69.600 0.520 RESID 4 (T): H 8.130 8.130 7.789 0.341 RESID 5 (T): N 116.100 116.100 116.209 -0.109 RESID 5 (T): HA 4.700 4.700 4.633 0.067 RESID 5 (T): CA 58.610 58.610 59.250 -0.640 RESID 5 (T): CB 77.640 77.640 68.894 8.745 RESID 5 (T): H 8.510 8.510 8.213 0.297 RESID 6 (P): HA 4.450 4.450 4.354 0.096 RESID 6 (P): CA 62.650 62.650 63.825 -1.175 RESID 6 (P): CB 32.350 32.350 30.665 1.685 RESID 7 (L): N 121.500 121.500 121.375 0.125 RESID 7 (L): HA 4.140 4.140 4.662 -0.522 RESID 7 (L): CA 55.480 55.480 55.428 0.052 RESID 7 (L): CB 42.640 42.640 43.832 -1.192 RESID 7 (L): H 8.210 8.210 8.458 -0.248 N HA C CA CB H RESID 4 (T): 0.033 -0.117 ----- -0.020 0.520 0.341 RESID 5 (T): -0.109 0.067 ----- -0.640 8.745 0.297 RESID 6 (P): ----- 0.096 ----- -1.175 1.685 ----- RESID 7 (L): 0.125 -0.522 ----- 0.052 -1.192 -0.248 DATA CS_STAT_INFO N RMS: 1.728 ppm Count: 4 Average Difference: 0.851 +/- 1.736 ppm DATA CS_STAT_INFO HA RMS: 0.246 ppm Count: 5 Average Difference: 0.104 +/- 0.249 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: 0.604 ppm Count: 5 Average Difference: 0.392 +/- 0.514 ppm DATA CS_STAT_INFO CB RMS: 4.036 ppm Count: 5 Average Difference: -2.084 +/- 3.864 ppm DATA CS_STAT_INFO HN RMS: 0.259 ppm Count: 4 Average Difference: -0.109 +/- 0.271 ppm ############################################################################ For conformer 39: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.400 113.400 116.838 -3.438 RESID 3 (T): HA 4.420 4.420 4.599 -0.179 RESID 3 (T): CA 61.800 61.800 63.222 -1.422 RESID 3 (T): CB 69.860 69.860 68.778 1.082 RESID 3 (T): H 8.280 8.280 7.956 0.324 RESID 4 (T): N 116.700 116.700 118.354 -1.654 RESID 4 (T): HA 4.500 4.500 4.940 -0.440 RESID 4 (T): CA 61.590 61.590 61.876 -0.286 RESID 4 (T): CB 70.120 70.120 71.126 -1.006 RESID 4 (T): H 8.130 8.130 7.971 0.159 RESID 5 (T): N 116.100 116.100 114.817 1.283 RESID 5 (T): HA 4.700 4.700 4.679 0.021 RESID 5 (T): CA 58.610 58.610 60.019 -1.409 RESID 5 (T): CB 77.640 77.640 69.237 8.403 RESID 5 (T): H 8.510 8.510 8.295 0.215 RESID 6 (P): HA 4.450 4.450 4.293 0.157 RESID 6 (P): CA 62.650 62.650 64.060 -1.410 RESID 6 (P): CB 32.350 32.350 31.219 1.131 RESID 7 (L): N 121.500 121.500 121.684 -0.184 RESID 7 (L): HA 4.140 4.140 4.484 -0.344 RESID 7 (L): CA 55.480 55.480 55.673 -0.193 RESID 7 (L): CB 42.640 42.640 43.730 -1.091 RESID 7 (L): H 8.210 8.210 8.575 -0.365 N HA C CA CB H RESID 4 (T): -1.654 -0.440 ----- -0.286 -1.006 0.159 RESID 5 (T): 1.283 0.021 ----- -1.409 8.403 0.215 RESID 6 (P): ----- 0.157 ----- -1.410 1.131 ----- RESID 7 (L): -0.184 -0.344 ----- -0.193 -1.091 -0.365 DATA CS_STAT_INFO N RMS: 2.015 ppm Count: 4 Average Difference: 0.998 +/- 2.021 ppm DATA CS_STAT_INFO HA RMS: 0.272 ppm Count: 5 Average Difference: 0.157 +/- 0.248 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: 0.944 +/- 0.644 ppm DATA CS_STAT_INFO CB RMS: 3.880 ppm Count: 5 Average Difference: -1.704 +/- 3.897 ppm DATA CS_STAT_INFO HN RMS: 0.278 ppm Count: 4 Average Difference: -0.083 +/- 0.306 ppm ############################################################################ For conformer 40: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.400 113.400 115.774 -2.374 RESID 3 (T): HA 4.420 4.420 4.624 -0.204 RESID 3 (T): CA 61.800 61.800 62.387 -0.587 RESID 3 (T): CB 69.860 69.860 69.406 0.454 RESID 3 (T): H 8.280 8.280 8.570 -0.291 RESID 4 (T): N 116.700 116.700 115.555 1.145 RESID 4 (T): HA 4.500 4.500 4.833 -0.333 RESID 4 (T): CA 61.590 61.590 61.150 0.440 RESID 4 (T): CB 70.120 70.120 71.439 -1.319 RESID 4 (T): H 8.130 8.130 8.070 0.060 RESID 5 (T): N 116.100 116.100 113.656 2.444 RESID 5 (T): HA 4.700 4.700 4.627 0.073 RESID 5 (T): CA 58.610 58.610 59.534 -0.924 RESID 5 (T): CB 77.640 77.640 70.263 7.377 RESID 5 (T): H 8.510 8.510 7.956 0.554 RESID 6 (P): HA 4.450 4.450 4.456 -0.006 RESID 6 (P): CA 62.650 62.650 63.151 -0.501 RESID 6 (P): CB 32.350 32.350 31.643 0.707 RESID 7 (L): N 121.500 121.500 122.913 -1.413 RESID 7 (L): HA 4.140 4.140 4.499 -0.359 RESID 7 (L): CA 55.480 55.480 54.683 0.797 RESID 7 (L): CB 42.640 42.640 42.272 0.368 RESID 7 (L): H 8.210 8.210 8.169 0.041 N HA C CA CB H RESID 4 (T): 1.145 -0.333 ----- 0.440 -1.319 0.060 RESID 5 (T): 2.444 0.073 ----- -0.924 7.377 0.554 RESID 6 (P): ----- -0.006 ----- -0.501 0.707 ----- RESID 7 (L): -1.413 -0.359 ----- 0.797 0.368 0.041 DATA CS_STAT_INFO N RMS: 1.931 ppm Count: 4 Average Difference: 0.050 +/- 2.229 ppm DATA CS_STAT_INFO HA RMS: 0.240 ppm Count: 5 Average Difference: 0.166 +/- 0.193 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: 0.675 ppm Count: 5 Average Difference: 0.155 +/- 0.735 ppm DATA CS_STAT_INFO CB RMS: 3.376 ppm Count: 5 Average Difference: -1.517 +/- 3.372 ppm DATA CS_STAT_INFO HN RMS: 0.315 ppm Count: 4 Average Difference: -0.091 +/- 0.348 ppm ############################################################################ For conformer 41: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.400 113.400 113.186 0.214 RESID 3 (T): HA 4.420 4.420 4.737 -0.317 RESID 3 (T): CA 61.800 61.800 61.740 0.060 RESID 3 (T): CB 69.860 69.860 69.679 0.181 RESID 3 (T): H 8.280 8.280 8.184 0.096 RESID 4 (T): N 116.700 116.700 115.946 0.754 RESID 4 (T): HA 4.500 4.500 4.764 -0.264 RESID 4 (T): CA 61.590 61.590 60.998 0.592 RESID 4 (T): CB 70.120 70.120 70.805 -0.685 RESID 4 (T): H 8.130 8.130 8.110 0.020 RESID 5 (T): N 116.100 116.100 113.637 2.463 RESID 5 (T): HA 4.700 4.700 4.633 0.067 RESID 5 (T): CA 58.610 58.610 59.656 -1.046 RESID 5 (T): CB 77.640 77.640 69.316 8.325 RESID 5 (T): H 8.510 8.510 7.984 0.526 RESID 6 (P): HA 4.450 4.450 4.411 0.039 RESID 6 (P): CA 62.650 62.650 62.976 -0.326 RESID 6 (P): CB 32.350 32.350 32.129 0.221 RESID 7 (L): N 121.500 121.500 123.036 -1.536 RESID 7 (L): HA 4.140 4.140 4.305 -0.165 RESID 7 (L): CA 55.480 55.480 55.581 -0.101 RESID 7 (L): CB 42.640 42.640 41.913 0.727 RESID 7 (L): H 8.210 8.210 8.265 -0.055 N HA C CA CB H RESID 4 (T): 0.754 -0.264 ----- 0.592 -0.685 0.020 RESID 5 (T): 2.463 0.067 ----- -1.046 8.325 0.526 RESID 6 (P): ----- 0.039 ----- -0.326 0.221 ----- RESID 7 (L): -1.536 -0.165 ----- -0.101 0.727 -0.055 DATA CS_STAT_INFO N RMS: 1.503 ppm Count: 4 Average Difference: -0.474 +/- 1.647 ppm DATA CS_STAT_INFO HA RMS: 0.202 ppm Count: 5 Average Difference: 0.128 +/- 0.174 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: 0.559 ppm Count: 5 Average Difference: 0.164 +/- 0.598 ppm DATA CS_STAT_INFO CB RMS: 3.752 ppm Count: 5 Average Difference: -1.754 +/- 3.708 ppm DATA CS_STAT_INFO HN RMS: 0.269 ppm Count: 4 Average Difference: -0.147 +/- 0.260 ppm ############################################################################ For conformer 42: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.400 113.400 114.647 -1.247 RESID 3 (T): HA 4.420 4.420 4.721 -0.301 RESID 3 (T): CA 61.800 61.800 62.143 -0.343 RESID 3 (T): CB 69.860 69.860 69.641 0.219 RESID 3 (T): H 8.280 8.280 8.309 -0.029 RESID 4 (T): N 116.700 116.700 115.007 1.693 RESID 4 (T): HA 4.500 4.500 5.006 -0.506 RESID 4 (T): CA 61.590 61.590 60.772 0.818 RESID 4 (T): CB 70.120 70.120 70.897 -0.777 RESID 4 (T): H 8.130 8.130 8.215 -0.085 RESID 5 (T): N 116.100 116.100 113.115 2.985 RESID 5 (T): HA 4.700 4.700 4.562 0.138 RESID 5 (T): CA 58.610 58.610 59.793 -1.183 RESID 5 (T): CB 77.640 77.640 69.630 8.010 RESID 5 (T): H 8.510 8.510 7.965 0.545 RESID 6 (P): HA 4.450 4.450 4.450 0.000 RESID 6 (P): CA 62.650 62.650 63.080 -0.430 RESID 6 (P): CB 32.350 32.350 31.859 0.491 RESID 7 (L): N 121.500 121.500 121.605 -0.105 RESID 7 (L): HA 4.140 4.140 4.474 -0.334 RESID 7 (L): CA 55.480 55.480 55.017 0.463 RESID 7 (L): CB 42.640 42.640 42.547 0.093 RESID 7 (L): H 8.210 8.210 7.972 0.238 N HA C CA CB H RESID 4 (T): 1.693 -0.506 ----- 0.818 -0.777 -0.085 RESID 5 (T): 2.985 0.138 ----- -1.183 8.010 0.545 RESID 6 (P): ----- 0.000 ----- -0.430 0.491 ----- RESID 7 (L): -0.105 -0.334 ----- 0.463 0.093 0.238 DATA CS_STAT_INFO N RMS: 1.826 ppm Count: 4 Average Difference: -0.831 +/- 1.878 ppm DATA CS_STAT_INFO HA RMS: 0.309 ppm Count: 5 Average Difference: 0.200 +/- 0.263 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: 0.135 +/- 0.790 ppm DATA CS_STAT_INFO CB RMS: 3.607 ppm Count: 5 Average Difference: -1.608 +/- 3.611 ppm DATA CS_STAT_INFO HN RMS: 0.301 ppm Count: 4 Average Difference: -0.168 +/- 0.289 ppm ############################################################################ For conformer 43: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.400 113.400 110.460 2.940 RESID 3 (T): HA 4.420 4.420 4.567 -0.147 RESID 3 (T): CA 61.800 61.800 63.075 -1.275 RESID 3 (T): CB 69.860 69.860 70.719 -0.859 RESID 3 (T): H 8.280 8.280 8.245 0.035 RESID 4 (T): N 116.700 116.700 116.553 0.147 RESID 4 (T): HA 4.500 4.500 4.783 -0.283 RESID 4 (T): CA 61.590 61.590 62.057 -0.467 RESID 4 (T): CB 70.120 70.120 70.404 -0.284 RESID 4 (T): H 8.130 8.130 8.195 -0.065 RESID 5 (T): N 116.100 116.100 114.243 1.857 RESID 5 (T): HA 4.700 4.700 4.842 -0.142 RESID 5 (T): CA 58.610 58.610 60.215 -1.605 RESID 5 (T): CB 77.640 77.640 70.016 7.623 RESID 5 (T): H 8.510 8.510 8.142 0.368 RESID 6 (P): HA 4.450 4.450 4.451 -0.001 RESID 6 (P): CA 62.650 62.650 63.078 -0.428 RESID 6 (P): CB 32.350 32.350 31.606 0.744 RESID 7 (L): N 121.500 121.500 121.939 -0.439 RESID 7 (L): HA 4.140 4.140 4.477 -0.337 RESID 7 (L): CA 55.480 55.480 55.004 0.476 RESID 7 (L): CB 42.640 42.640 42.372 0.268 RESID 7 (L): H 8.210 8.210 7.917 0.293 N HA C CA CB H RESID 4 (T): 0.147 -0.283 ----- -0.467 -0.284 -0.065 RESID 5 (T): 1.857 -0.142 ----- -1.605 7.623 0.368 RESID 6 (P): ----- -0.001 ----- -0.428 0.744 ----- RESID 7 (L): -0.439 -0.337 ----- 0.476 0.268 0.293 DATA CS_STAT_INFO N RMS: 1.754 ppm Count: 4 Average Difference: -1.126 +/- 1.553 ppm DATA CS_STAT_INFO HA RMS: 0.217 ppm Count: 5 Average Difference: 0.182 +/- 0.132 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: 0.983 ppm Count: 5 Average Difference: 0.660 +/- 0.814 ppm DATA CS_STAT_INFO CB RMS: 3.451 ppm Count: 5 Average Difference: -1.499 +/- 3.476 ppm DATA CS_STAT_INFO HN RMS: 0.238 ppm Count: 4 Average Difference: -0.158 +/- 0.206 ppm ############################################################################ For conformer 44: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.400 113.400 116.125 -2.725 RESID 3 (T): HA 4.420 4.420 4.642 -0.222 RESID 3 (T): CA 61.800 61.800 63.188 -1.388 RESID 3 (T): CB 69.860 69.860 68.810 1.050 RESID 3 (T): H 8.280 8.280 8.019 0.261 RESID 4 (T): N 116.700 116.700 116.266 0.434 RESID 4 (T): HA 4.500 4.500 4.777 -0.277 RESID 4 (T): CA 61.590 61.590 60.961 0.629 RESID 4 (T): CB 70.120 70.120 70.303 -0.183 RESID 4 (T): H 8.130 8.130 8.136 -0.006 RESID 5 (T): N 116.100 116.100 113.336 2.764 RESID 5 (T): HA 4.700 4.700 4.713 -0.013 RESID 5 (T): CA 58.610 58.610 60.450 -1.840 RESID 5 (T): CB 77.640 77.640 68.882 8.758 RESID 5 (T): H 8.510 8.510 8.027 0.483 RESID 6 (P): HA 4.450 4.450 4.599 -0.149 RESID 6 (P): CA 62.650 62.650 62.342 0.308 RESID 6 (P): CB 32.350 32.350 32.314 0.036 RESID 7 (L): N 121.500 121.500 123.579 -2.079 RESID 7 (L): HA 4.140 4.140 4.321 -0.181 RESID 7 (L): CA 55.480 55.480 55.644 -0.164 RESID 7 (L): CB 42.640 42.640 41.690 0.950 RESID 7 (L): H 8.210 8.210 8.380 -0.170 N HA C CA CB H RESID 4 (T): 0.434 -0.277 ----- 0.629 -0.183 -0.006 RESID 5 (T): 2.764 -0.013 ----- -1.840 8.758 0.483 RESID 6 (P): ----- -0.149 ----- 0.308 0.036 ----- RESID 7 (L): -2.079 -0.181 ----- -0.164 0.950 -0.170 DATA CS_STAT_INFO N RMS: 2.212 ppm Count: 4 Average Difference: 0.402 +/- 2.512 ppm DATA CS_STAT_INFO HA RMS: 0.190 ppm Count: 5 Average Difference: 0.168 +/- 0.099 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: 1.080 ppm Count: 5 Average Difference: 0.491 +/- 1.075 ppm DATA CS_STAT_INFO CB RMS: 3.969 ppm Count: 5 Average Difference: -2.122 +/- 3.749 ppm DATA CS_STAT_INFO HN RMS: 0.288 ppm Count: 4 Average Difference: -0.142 +/- 0.289 ppm ############################################################################ For conformer 45: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.400 113.400 114.189 -0.789 RESID 3 (T): HA 4.420 4.420 4.492 -0.072 RESID 3 (T): CA 61.800 61.800 62.975 -1.175 RESID 3 (T): CB 69.860 69.860 68.946 0.914 RESID 3 (T): H 8.280 8.280 8.339 -0.059 RESID 4 (T): N 116.700 116.700 114.966 1.734 RESID 4 (T): HA 4.500 4.500 4.704 -0.204 RESID 4 (T): CA 61.590 61.590 61.295 0.295 RESID 4 (T): CB 70.120 70.120 71.175 -1.055 RESID 4 (T): H 8.130 8.130 8.121 0.009 RESID 5 (T): N 116.100 116.100 112.704 3.396 RESID 5 (T): HA 4.700 4.700 4.666 0.034 RESID 5 (T): CA 58.610 58.610 59.726 -1.116 RESID 5 (T): CB 77.640 77.640 69.221 8.419 RESID 5 (T): H 8.510 8.510 7.861 0.649 RESID 6 (P): HA 4.450 4.450 4.354 0.096 RESID 6 (P): CA 62.650 62.650 63.097 -0.447 RESID 6 (P): CB 32.350 32.350 32.200 0.150 RESID 7 (L): N 121.500 121.500 123.513 -2.013 RESID 7 (L): HA 4.140 4.140 4.443 -0.303 RESID 7 (L): CA 55.480 55.480 54.998 0.482 RESID 7 (L): CB 42.640 42.640 42.796 -0.156 RESID 7 (L): H 8.210 8.210 8.237 -0.027 N HA C CA CB H RESID 4 (T): 1.734 -0.204 ----- 0.295 -1.055 0.009 RESID 5 (T): 3.396 0.034 ----- -1.116 8.419 0.649 RESID 6 (P): ----- 0.096 ----- -0.447 0.150 ----- RESID 7 (L): -2.013 -0.303 ----- 0.482 -0.156 -0.027 DATA CS_STAT_INFO N RMS: 2.192 ppm Count: 4 Average Difference: -0.582 +/- 2.440 ppm DATA CS_STAT_INFO HA RMS: 0.173 ppm Count: 5 Average Difference: 0.090 +/- 0.165 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: 0.793 ppm Count: 5 Average Difference: 0.392 +/- 0.771 ppm DATA CS_STAT_INFO CB RMS: 3.818 ppm Count: 5 Average Difference: -1.654 +/- 3.847 ppm DATA CS_STAT_INFO HN RMS: 0.326 ppm Count: 4 Average Difference: -0.143 +/- 0.339 ppm ############################################################################ For conformer 46: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.400 113.400 116.569 -3.169 RESID 3 (T): HA 4.420 4.420 4.766 -0.346 RESID 3 (T): CA 61.800 61.800 62.537 -0.737 RESID 3 (T): CB 69.860 69.860 68.883 0.977 RESID 3 (T): H 8.280 8.280 8.615 -0.335 RESID 4 (T): N 116.700 116.700 114.241 2.459 RESID 4 (T): HA 4.500 4.500 4.761 -0.261 RESID 4 (T): CA 61.590 61.590 61.505 0.084 RESID 4 (T): CB 70.120 70.120 72.219 -2.099 RESID 4 (T): H 8.130 8.130 8.441 -0.311 RESID 5 (T): N 116.100 116.100 113.015 3.085 RESID 5 (T): HA 4.700 4.700 4.714 -0.014 RESID 5 (T): CA 58.610 58.610 58.855 -0.245 RESID 5 (T): CB 77.640 77.640 70.794 6.846 RESID 5 (T): H 8.510 8.510 7.941 0.569 RESID 6 (P): HA 4.450 4.450 4.275 0.175 RESID 6 (P): CA 62.650 62.650 64.331 -1.681 RESID 6 (P): CB 32.350 32.350 30.748 1.602 RESID 7 (L): N 121.500 121.500 119.529 1.971 RESID 7 (L): HA 4.140 4.140 4.356 -0.216 RESID 7 (L): CA 55.480 55.480 54.878 0.602 RESID 7 (L): CB 42.640 42.640 43.114 -0.474 RESID 7 (L): H 8.210 8.210 8.621 -0.411 N HA C CA CB H RESID 4 (T): 2.459 -0.261 ----- 0.084 -2.099 -0.311 RESID 5 (T): 3.085 -0.014 ----- -0.245 6.846 0.569 RESID 6 (P): ----- 0.175 ----- -1.681 1.602 ----- RESID 7 (L): 1.971 -0.216 ----- 0.602 -0.474 -0.411 DATA CS_STAT_INFO N RMS: 2.715 ppm Count: 4 Average Difference: -1.087 +/- 2.873 ppm DATA CS_STAT_INFO HA RMS: 0.230 ppm Count: 5 Average Difference: 0.133 +/- 0.211 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: 0.872 ppm Count: 5 Average Difference: 0.395 +/- 0.868 ppm DATA CS_STAT_INFO CB RMS: 3.317 ppm Count: 5 Average Difference: -1.370 +/- 3.377 ppm DATA CS_STAT_INFO HN RMS: 0.419 ppm Count: 4 Average Difference: 0.122 +/- 0.463 ppm ############################################################################ For conformer 47: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.400 113.400 112.540 0.860 RESID 3 (T): HA 4.420 4.420 4.593 -0.173 RESID 3 (T): CA 61.800 61.800 63.417 -1.617 RESID 3 (T): CB 69.860 69.860 70.006 -0.146 RESID 3 (T): H 8.280 8.280 8.252 0.028 RESID 4 (T): N 116.700 116.700 115.795 0.905 RESID 4 (T): HA 4.500 4.500 4.515 -0.015 RESID 4 (T): CA 61.590 61.590 61.617 -0.027 RESID 4 (T): CB 70.120 70.120 69.227 0.893 RESID 4 (T): H 8.130 8.130 7.881 0.249 RESID 5 (T): N 116.100 116.100 115.212 0.888 RESID 5 (T): HA 4.700 4.700 4.638 0.062 RESID 5 (T): CA 58.610 58.610 59.785 -1.175 RESID 5 (T): CB 77.640 77.640 69.271 8.369 RESID 5 (T): H 8.510 8.510 7.824 0.686 RESID 6 (P): HA 4.450 4.450 4.416 0.034 RESID 6 (P): CA 62.650 62.650 63.464 -0.814 RESID 6 (P): CB 32.350 32.350 31.406 0.944 RESID 7 (L): N 121.500 121.500 120.761 0.739 RESID 7 (L): HA 4.140 4.140 4.578 -0.438 RESID 7 (L): CA 55.480 55.480 54.455 1.025 RESID 7 (L): CB 42.640 42.640 42.235 0.405 RESID 7 (L): H 8.210 8.210 7.859 0.351 N HA C CA CB H RESID 4 (T): 0.905 -0.015 ----- -0.027 0.893 0.249 RESID 5 (T): 0.888 0.062 ----- -1.175 8.369 0.686 RESID 6 (P): ----- 0.034 ----- -0.814 0.944 ----- RESID 7 (L): 0.739 -0.438 ----- 1.025 0.405 0.351 DATA CS_STAT_INFO N RMS: 0.850 ppm Count: 4 Average Difference: -0.848 +/- 0.075 ppm DATA CS_STAT_INFO HA RMS: 0.213 ppm Count: 5 Average Difference: 0.106 +/- 0.207 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: 1.069 ppm Count: 5 Average Difference: 0.522 +/- 1.043 ppm DATA CS_STAT_INFO CB RMS: 3.793 ppm Count: 5 Average Difference: -2.093 +/- 3.536 ppm DATA CS_STAT_INFO HN RMS: 0.405 ppm Count: 4 Average Difference: -0.329 +/- 0.274 ppm ############################################################################ For conformer 48: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.400 113.400 115.994 -2.594 RESID 3 (T): HA 4.420 4.420 4.615 -0.195 RESID 3 (T): CA 61.800 61.800 62.445 -0.645 RESID 3 (T): CB 69.860 69.860 69.474 0.386 RESID 3 (T): H 8.280 8.280 8.121 0.159 RESID 4 (T): N 116.700 116.700 118.346 -1.646 RESID 4 (T): HA 4.500 4.500 4.612 -0.112 RESID 4 (T): CA 61.590 61.590 61.570 0.020 RESID 4 (T): CB 70.120 70.120 69.641 0.479 RESID 4 (T): H 8.130 8.130 8.599 -0.469 RESID 5 (T): N 116.100 116.100 114.735 1.365 RESID 5 (T): HA 4.700 4.700 4.695 0.005 RESID 5 (T): CA 58.610 58.610 59.838 -1.228 RESID 5 (T): CB 77.640 77.640 70.254 7.386 RESID 5 (T): H 8.510 8.510 7.963 0.547 RESID 6 (P): HA 4.450 4.450 4.372 0.078 RESID 6 (P): CA 62.650 62.650 63.239 -0.589 RESID 6 (P): CB 32.350 32.350 32.077 0.273 RESID 7 (L): N 121.500 121.500 124.182 -2.682 RESID 7 (L): HA 4.140 4.140 4.439 -0.299 RESID 7 (L): CA 55.480 55.480 55.043 0.437 RESID 7 (L): CB 42.640 42.640 42.997 -0.357 RESID 7 (L): H 8.210 8.210 8.164 0.046 N HA C CA CB H RESID 4 (T): -1.646 -0.112 ----- 0.020 0.479 -0.469 RESID 5 (T): 1.365 0.005 ----- -1.228 7.386 0.547 RESID 6 (P): ----- 0.078 ----- -0.589 0.273 ----- RESID 7 (L): -2.682 -0.299 ----- 0.437 -0.357 0.046 DATA CS_STAT_INFO N RMS: 2.150 ppm Count: 4 Average Difference: 1.389 +/- 1.895 ppm DATA CS_STAT_INFO HA RMS: 0.171 ppm Count: 5 Average Difference: 0.105 +/- 0.151 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: 0.702 ppm Count: 5 Average Difference: 0.401 +/- 0.644 ppm DATA CS_STAT_INFO CB RMS: 3.320 ppm Count: 5 Average Difference: -1.633 +/- 3.232 ppm DATA CS_STAT_INFO HN RMS: 0.370 ppm Count: 4 Average Difference: -0.070 +/- 0.419 ppm ############################################################################ For conformer 49: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.400 113.400 117.553 -4.153 RESID 3 (T): HA 4.420 4.420 4.489 -0.069 RESID 3 (T): CA 61.800 61.800 62.898 -1.098 RESID 3 (T): CB 69.860 69.860 69.625 0.235 RESID 3 (T): H 8.280 8.280 8.181 0.099 RESID 4 (T): N 116.700 116.700 118.102 -1.402 RESID 4 (T): HA 4.500 4.500 4.524 -0.024 RESID 4 (T): CA 61.590 61.590 62.105 -0.515 RESID 4 (T): CB 70.120 70.120 69.063 1.057 RESID 4 (T): H 8.130 8.130 8.420 -0.290 RESID 5 (T): N 116.100 116.100 114.803 1.297 RESID 5 (T): HA 4.700 4.700 4.656 0.044 RESID 5 (T): CA 58.610 58.610 59.754 -1.144 RESID 5 (T): CB 77.640 77.640 69.790 7.850 RESID 5 (T): H 8.510 8.510 7.698 0.812 RESID 6 (P): HA 4.450 4.450 4.388 0.062 RESID 6 (P): CA 62.650 62.650 63.293 -0.643 RESID 6 (P): CB 32.350 32.350 30.949 1.401 RESID 7 (L): N 121.500 121.500 121.094 0.406 RESID 7 (L): HA 4.140 4.140 4.590 -0.450 RESID 7 (L): CA 55.480 55.480 54.916 0.564 RESID 7 (L): CB 42.640 42.640 42.481 0.159 RESID 7 (L): H 8.210 8.210 8.074 0.136 N HA C CA CB H RESID 4 (T): -1.402 -0.024 ----- -0.515 1.057 -0.290 RESID 5 (T): 1.297 0.044 ----- -1.144 7.850 0.812 RESID 6 (P): ----- 0.062 ----- -0.643 1.401 ----- RESID 7 (L): 0.406 -0.450 ----- 0.564 0.159 0.136 DATA CS_STAT_INFO N RMS: 2.295 ppm Count: 4 Average Difference: 0.963 +/- 2.405 ppm DATA CS_STAT_INFO HA RMS: 0.207 ppm Count: 5 Average Difference: 0.087 +/- 0.209 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: 0.838 ppm Count: 5 Average Difference: 0.567 +/- 0.689 ppm DATA CS_STAT_INFO CB RMS: 3.600 ppm Count: 5 Average Difference: -2.140 +/- 3.236 ppm DATA CS_STAT_INFO HN RMS: 0.439 ppm Count: 4 Average Difference: -0.189 +/- 0.458 ppm ############################################################################ For conformer 50: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.400 113.400 113.956 -0.556 RESID 3 (T): HA 4.420 4.420 4.626 -0.206 RESID 3 (T): CA 61.800 61.800 62.481 -0.681 RESID 3 (T): CB 69.860 69.860 69.607 0.253 RESID 3 (T): H 8.280 8.280 8.248 0.031 RESID 4 (T): N 116.700 116.700 118.198 -1.498 RESID 4 (T): HA 4.500 4.500 4.742 -0.242 RESID 4 (T): CA 61.590 61.590 61.445 0.145 RESID 4 (T): CB 70.120 70.120 69.713 0.407 RESID 4 (T): H 8.130 8.130 8.141 -0.011 RESID 5 (T): N 116.100 116.100 114.266 1.834 RESID 5 (T): HA 4.700 4.700 4.647 0.053 RESID 5 (T): CA 58.610 58.610 59.781 -1.171 RESID 5 (T): CB 77.640 77.640 69.975 7.665 RESID 5 (T): H 8.510 8.510 7.983 0.527 RESID 6 (P): HA 4.450 4.450 4.322 0.128 RESID 6 (P): CA 62.650 62.650 64.136 -1.486 RESID 6 (P): CB 32.350 32.350 30.830 1.520 RESID 7 (L): N 121.500 121.500 121.233 0.267 RESID 7 (L): HA 4.140 4.140 4.439 -0.299 RESID 7 (L): CA 55.480 55.480 55.116 0.364 RESID 7 (L): CB 42.640 42.640 43.293 -0.653 RESID 7 (L): H 8.210 8.210 8.360 -0.150 N HA C CA CB H RESID 4 (T): -1.498 -0.242 ----- 0.145 0.407 -0.011 RESID 5 (T): 1.834 0.053 ----- -1.171 7.665 0.527 RESID 6 (P): ----- 0.128 ----- -1.486 1.520 ----- RESID 7 (L): 0.267 -0.299 ----- 0.364 -0.653 -0.150 DATA CS_STAT_INFO N RMS: 1.224 ppm Count: 4 Average Difference: -0.012 +/- 1.413 ppm DATA CS_STAT_INFO HA RMS: 0.205 ppm Count: 5 Average Difference: 0.113 +/- 0.191 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: 0.916 ppm Count: 5 Average Difference: 0.566 +/- 0.806 ppm DATA CS_STAT_INFO CB RMS: 3.514 ppm Count: 5 Average Difference: -1.838 +/- 3.348 ppm DATA CS_STAT_INFO HN RMS: 0.274 ppm Count: 4 Average Difference: -0.099 +/- 0.295 ppm ############################################################################ For conformer 51: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.400 113.400 116.235 -2.835 RESID 3 (T): HA 4.420 4.420 4.835 -0.415 RESID 3 (T): CA 61.800 61.800 62.125 -0.325 RESID 3 (T): CB 69.860 69.860 69.809 0.051 RESID 3 (T): H 8.280 8.280 8.241 0.039 RESID 4 (T): N 116.700 116.700 115.934 0.766 RESID 4 (T): HA 4.500 4.500 4.753 -0.253 RESID 4 (T): CA 61.590 61.590 61.684 -0.094 RESID 4 (T): CB 70.120 70.120 70.465 -0.345 RESID 4 (T): H 8.130 8.130 8.608 -0.478 RESID 5 (T): N 116.100 116.100 112.681 3.419 RESID 5 (T): HA 4.700 4.700 4.563 0.137 RESID 5 (T): CA 58.610 58.610 59.095 -0.485 RESID 5 (T): CB 77.640 77.640 69.844 7.796 RESID 5 (T): H 8.510 8.510 7.807 0.703 RESID 6 (P): HA 4.450 4.450 4.410 0.040 RESID 6 (P): CA 62.650 62.650 63.270 -0.619 RESID 6 (P): CB 32.350 32.350 31.875 0.474 RESID 7 (L): N 121.500 121.500 120.219 1.281 RESID 7 (L): HA 4.140 4.140 4.585 -0.445 RESID 7 (L): CA 55.480 55.480 54.553 0.927 RESID 7 (L): CB 42.640 42.640 42.508 0.132 RESID 7 (L): H 8.210 8.210 7.993 0.217 N HA C CA CB H RESID 4 (T): 0.766 -0.253 ----- -0.094 -0.345 -0.478 RESID 5 (T): 3.419 0.137 ----- -0.485 7.796 0.703 RESID 6 (P): ----- 0.040 ----- -0.619 0.474 ----- RESID 7 (L): 1.281 -0.445 ----- 0.927 0.132 0.217 DATA CS_STAT_INFO N RMS: 2.343 ppm Count: 4 Average Difference: -0.658 +/- 2.596 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 5 Average Difference: 0.187 +/- 0.264 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: 0.564 ppm Count: 5 Average Difference: 0.119 +/- 0.617 ppm DATA CS_STAT_INFO CB RMS: 3.497 ppm Count: 5 Average Difference: -1.622 +/- 3.464 ppm DATA CS_STAT_INFO HN RMS: 0.439 ppm Count: 4 Average Difference: -0.120 +/- 0.488 ppm ############################################################################ For conformer 52: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.400 113.400 114.134 -0.734 RESID 3 (T): HA 4.420 4.420 4.614 -0.194 RESID 3 (T): CA 61.800 61.800 62.878 -1.078 RESID 3 (T): CB 69.860 69.860 69.006 0.854 RESID 3 (T): H 8.280 8.280 8.768 -0.488 RESID 4 (T): N 116.700 116.700 112.755 3.945 RESID 4 (T): HA 4.500 4.500 4.905 -0.405 RESID 4 (T): CA 61.590 61.590 60.952 0.638 RESID 4 (T): CB 70.120 70.120 71.855 -1.735 RESID 4 (T): H 8.130 8.130 8.446 -0.316 RESID 5 (T): N 116.100 116.100 113.024 3.076 RESID 5 (T): HA 4.700 4.700 4.635 0.065 RESID 5 (T): CA 58.610 58.610 59.325 -0.715 RESID 5 (T): CB 77.640 77.640 69.947 7.693 RESID 5 (T): H 8.510 8.510 8.107 0.403 RESID 6 (P): HA 4.450 4.450 4.244 0.206 RESID 6 (P): CA 62.650 62.650 63.640 -0.990 RESID 6 (P): CB 32.350 32.350 30.894 1.456 RESID 7 (L): N 121.500 121.500 121.446 0.054 RESID 7 (L): HA 4.140 4.140 4.168 -0.028 RESID 7 (L): CA 55.480 55.480 56.166 -0.686 RESID 7 (L): CB 42.640 42.640 42.436 0.204 RESID 7 (L): H 8.210 8.210 9.080 -0.870 N HA C CA CB H RESID 4 (T): 3.945 -0.405 ----- 0.638 -1.735 -0.316 RESID 5 (T): 3.076 0.065 ----- -0.715 7.693 0.403 RESID 6 (P): ----- 0.206 ----- -0.990 1.456 ----- RESID 7 (L): 0.054 -0.028 ----- -0.686 0.204 -0.870 DATA CS_STAT_INFO N RMS: 2.528 ppm Count: 4 Average Difference: -1.585 +/- 2.274 ppm DATA CS_STAT_INFO HA RMS: 0.223 ppm Count: 5 Average Difference: 0.071 +/- 0.236 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: 0.840 ppm Count: 5 Average Difference: 0.566 +/- 0.694 ppm DATA CS_STAT_INFO CB RMS: 3.608 ppm Count: 5 Average Difference: -1.695 +/- 3.561 ppm DATA CS_STAT_INFO HN RMS: 0.561 ppm Count: 4 Average Difference: 0.318 +/- 0.534 ppm ############################################################################ For conformer 53: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.400 113.400 118.601 -5.201 RESID 3 (T): HA 4.420 4.420 4.686 -0.266 RESID 3 (T): CA 61.800 61.800 62.388 -0.588 RESID 3 (T): CB 69.860 69.860 69.277 0.583 RESID 3 (T): H 8.280 8.280 8.370 -0.090 RESID 4 (T): N 116.700 116.700 121.072 -4.372 RESID 4 (T): HA 4.500 4.500 4.650 -0.150 RESID 4 (T): CA 61.590 61.590 61.653 -0.063 RESID 4 (T): CB 70.120 70.120 70.817 -0.697 RESID 4 (T): H 8.130 8.130 8.308 -0.178 RESID 5 (T): N 116.100 116.100 114.114 1.986 RESID 5 (T): HA 4.700 4.700 4.676 0.024 RESID 5 (T): CA 58.610 58.610 59.709 -1.099 RESID 5 (T): CB 77.640 77.640 69.716 7.924 RESID 5 (T): H 8.510 8.510 8.099 0.411 RESID 6 (P): HA 4.450 4.450 4.308 0.142 RESID 6 (P): CA 62.650 62.650 63.497 -0.847 RESID 6 (P): CB 32.350 32.350 30.845 1.505 RESID 7 (L): N 121.500 121.500 121.503 -0.003 RESID 7 (L): HA 4.140 4.140 4.174 -0.034 RESID 7 (L): CA 55.480 55.480 56.095 -0.615 RESID 7 (L): CB 42.640 42.640 42.121 0.519 RESID 7 (L): H 8.210 8.210 9.076 -0.866 N HA C CA CB H RESID 4 (T): -4.372 -0.150 ----- -0.063 -0.697 -0.178 RESID 5 (T): 1.986 0.024 ----- -1.099 7.924 0.411 RESID 6 (P): ----- 0.142 ----- -0.847 1.505 ----- RESID 7 (L): -0.003 -0.034 ----- -0.615 0.519 -0.866 DATA CS_STAT_INFO N RMS: 3.539 ppm Count: 4 Average Difference: 1.897 +/- 3.450 ppm DATA CS_STAT_INFO HA RMS: 0.152 ppm Count: 5 Average Difference: 0.057 +/- 0.157 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: 0.728 ppm Count: 5 Average Difference: 0.642 +/- 0.384 ppm DATA CS_STAT_INFO CB RMS: 3.637 ppm Count: 5 Average Difference: -1.967 +/- 3.421 ppm DATA CS_STAT_INFO HN RMS: 0.490 ppm Count: 4 Average Difference: 0.181 +/- 0.526 ppm ############################################################################ For conformer 54: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.400 113.400 113.322 0.078 RESID 3 (T): HA 4.420 4.420 4.437 -0.017 RESID 3 (T): CA 61.800 61.800 63.881 -2.081 RESID 3 (T): CB 69.860 69.860 69.188 0.672 RESID 3 (T): H 8.280 8.280 8.647 -0.367 RESID 4 (T): N 116.700 116.700 113.618 3.082 RESID 4 (T): HA 4.500 4.500 4.682 -0.182 RESID 4 (T): CA 61.590 61.590 60.853 0.737 RESID 4 (T): CB 70.120 70.120 71.801 -1.681 RESID 4 (T): H 8.130 8.130 8.096 0.034 RESID 5 (T): N 116.100 116.100 113.258 2.842 RESID 5 (T): HA 4.700 4.700 4.573 0.127 RESID 5 (T): CA 58.610 58.610 59.643 -1.033 RESID 5 (T): CB 77.640 77.640 69.984 7.656 RESID 5 (T): H 8.510 8.510 7.984 0.526 RESID 6 (P): HA 4.450 4.450 4.413 0.037 RESID 6 (P): CA 62.650 62.650 63.277 -0.627 RESID 6 (P): CB 32.350 32.350 31.857 0.493 RESID 7 (L): N 121.500 121.500 120.376 1.124 RESID 7 (L): HA 4.140 4.140 4.582 -0.442 RESID 7 (L): CA 55.480 55.480 54.538 0.942 RESID 7 (L): CB 42.640 42.640 42.457 0.183 RESID 7 (L): H 8.210 8.210 7.970 0.240 N HA C CA CB H RESID 4 (T): 3.082 -0.182 ----- 0.737 -1.681 0.034 RESID 5 (T): 2.842 0.127 ----- -1.033 7.656 0.526 RESID 6 (P): ----- 0.037 ----- -0.627 0.493 ----- RESID 7 (L): 1.124 -0.442 ----- 0.942 0.183 0.240 DATA CS_STAT_INFO N RMS: 2.171 ppm Count: 4 Average Difference: -1.781 +/- 1.432 ppm DATA CS_STAT_INFO HA RMS: 0.222 ppm Count: 5 Average Difference: 0.095 +/- 0.224 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: 1.202 ppm Count: 5 Average Difference: 0.413 +/- 1.262 ppm DATA CS_STAT_INFO CB RMS: 3.526 ppm Count: 5 Average Difference: -1.465 +/- 3.586 ppm DATA CS_STAT_INFO HN RMS: 0.343 ppm Count: 4 Average Difference: -0.108 +/- 0.375 ppm ############################################################################ For conformer 55: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.400 113.400 117.323 -3.923 RESID 3 (T): HA 4.420 4.420 4.600 -0.180 RESID 3 (T): CA 61.800 61.800 62.514 -0.714 RESID 3 (T): CB 69.860 69.860 70.045 -0.185 RESID 3 (T): H 8.280 8.280 8.155 0.125 RESID 4 (T): N 116.700 116.700 117.716 -1.016 RESID 4 (T): HA 4.500 4.500 4.720 -0.220 RESID 4 (T): CA 61.590 61.590 61.440 0.150 RESID 4 (T): CB 70.120 70.120 70.378 -0.258 RESID 4 (T): H 8.130 8.130 8.237 -0.107 RESID 5 (T): N 116.100 116.100 114.243 1.857 RESID 5 (T): HA 4.700 4.700 4.660 0.040 RESID 5 (T): CA 58.610 58.610 59.099 -0.488 RESID 5 (T): CB 77.640 77.640 70.500 7.140 RESID 5 (T): H 8.510 8.510 8.024 0.486 RESID 6 (P): HA 4.450 4.450 4.326 0.124 RESID 6 (P): CA 62.650 62.650 63.615 -0.965 RESID 6 (P): CB 32.350 32.350 30.551 1.799 RESID 7 (L): N 121.500 121.500 124.128 -2.628 RESID 7 (L): HA 4.140 4.140 4.175 -0.035 RESID 7 (L): CA 55.480 55.480 56.365 -0.885 RESID 7 (L): CB 42.640 42.640 42.436 0.204 RESID 7 (L): H 8.210 8.210 8.706 -0.496 N HA C CA CB H RESID 4 (T): -1.016 -0.220 ----- 0.150 -0.258 -0.107 RESID 5 (T): 1.857 0.040 ----- -0.488 7.140 0.486 RESID 6 (P): ----- 0.124 ----- -0.965 1.799 ----- RESID 7 (L): -2.628 -0.035 ----- -0.885 0.204 -0.496 DATA CS_STAT_INFO N RMS: 2.587 ppm Count: 4 Average Difference: 1.427 +/- 2.492 ppm DATA CS_STAT_INFO HA RMS: 0.141 ppm Count: 5 Average Difference: 0.054 +/- 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: 0.705 ppm Count: 5 Average Difference: 0.581 +/- 0.447 ppm DATA CS_STAT_INFO CB RMS: 3.297 ppm Count: 5 Average Difference: -1.740 +/- 3.131 ppm DATA CS_STAT_INFO HN RMS: 0.357 ppm Count: 4 Average Difference: -0.002 +/- 0.412 ppm ############################################################################ For conformer 56: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.400 113.400 114.195 -0.795 RESID 3 (T): HA 4.420 4.420 4.828 -0.408 RESID 3 (T): CA 61.800 61.800 61.827 -0.027 RESID 3 (T): CB 69.860 69.860 69.433 0.426 RESID 3 (T): H 8.280 8.280 8.145 0.135 RESID 4 (T): N 116.700 116.700 114.735 1.965 RESID 4 (T): HA 4.500 4.500 4.793 -0.293 RESID 4 (T): CA 61.590 61.590 61.574 0.016 RESID 4 (T): CB 70.120 70.120 70.813 -0.693 RESID 4 (T): H 8.130 8.130 8.610 -0.480 RESID 5 (T): N 116.100 116.100 113.727 2.373 RESID 5 (T): HA 4.700 4.700 4.621 0.079 RESID 5 (T): CA 58.610 58.610 59.753 -1.143 RESID 5 (T): CB 77.640 77.640 69.365 8.275 RESID 5 (T): H 8.510 8.510 7.911 0.599 RESID 6 (P): HA 4.450 4.450 4.363 0.087 RESID 6 (P): CA 62.650 62.650 63.143 -0.493 RESID 6 (P): CB 32.350 32.350 32.137 0.213 RESID 7 (L): N 121.500 121.500 123.116 -1.616 RESID 7 (L): HA 4.140 4.140 4.387 -0.247 RESID 7 (L): CA 55.480 55.480 54.767 0.712 RESID 7 (L): CB 42.640 42.640 42.023 0.617 RESID 7 (L): H 8.210 8.210 8.242 -0.032 N HA C CA CB H RESID 4 (T): 1.965 -0.293 ----- 0.016 -0.693 -0.480 RESID 5 (T): 2.373 0.079 ----- -1.143 8.275 0.599 RESID 6 (P): ----- 0.087 ----- -0.493 0.213 ----- RESID 7 (L): -1.616 -0.247 ----- 0.712 0.617 -0.032 DATA CS_STAT_INFO N RMS: 1.784 ppm Count: 4 Average Difference: -0.482 +/- 1.984 ppm DATA CS_STAT_INFO HA RMS: 0.256 ppm Count: 5 Average Difference: 0.156 +/- 0.226 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: 0.641 ppm Count: 5 Average Difference: 0.187 +/- 0.686 ppm DATA CS_STAT_INFO CB RMS: 3.730 ppm Count: 5 Average Difference: -1.768 +/- 3.672 ppm DATA CS_STAT_INFO HN RMS: 0.390 ppm Count: 4 Average Difference: -0.055 +/- 0.445 ppm ############################################################################ For conformer 57: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.400 113.400 115.527 -2.127 RESID 3 (T): HA 4.420 4.420 4.752 -0.332 RESID 3 (T): CA 61.800 61.800 62.111 -0.311 RESID 3 (T): CB 69.860 69.860 69.336 0.524 RESID 3 (T): H 8.280 8.280 8.274 0.006 RESID 4 (T): N 116.700 116.700 114.875 1.825 RESID 4 (T): HA 4.500 4.500 4.664 -0.164 RESID 4 (T): CA 61.590 61.590 61.596 -0.006 RESID 4 (T): CB 70.120 70.120 71.195 -1.075 RESID 4 (T): H 8.130 8.130 8.546 -0.416 RESID 5 (T): N 116.100 116.100 113.304 2.796 RESID 5 (T): HA 4.700 4.700 4.622 0.078 RESID 5 (T): CA 58.610 58.610 59.645 -1.035 RESID 5 (T): CB 77.640 77.640 69.622 8.018 RESID 5 (T): H 8.510 8.510 7.890 0.620 RESID 6 (P): HA 4.450 4.450 4.346 0.104 RESID 6 (P): CA 62.650 62.650 63.019 -0.369 RESID 6 (P): CB 32.350 32.350 31.765 0.585 RESID 7 (L): N 121.500 121.500 122.782 -1.282 RESID 7 (L): HA 4.140 4.140 4.385 -0.245 RESID 7 (L): CA 55.480 55.480 54.589 0.891 RESID 7 (L): CB 42.640 42.640 42.072 0.568 RESID 7 (L): H 8.210 8.210 8.048 0.162 N HA C CA CB H RESID 4 (T): 1.825 -0.164 ----- -0.006 -1.075 -0.416 RESID 5 (T): 2.796 0.078 ----- -1.035 8.018 0.620 RESID 6 (P): ----- 0.104 ----- -0.369 0.585 ----- RESID 7 (L): -1.282 -0.245 ----- 0.891 0.568 0.162 DATA CS_STAT_INFO N RMS: 2.081 ppm Count: 4 Average Difference: -0.303 +/- 2.377 ppm DATA CS_STAT_INFO HA RMS: 0.207 ppm Count: 5 Average Difference: 0.112 +/- 0.195 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: 0.648 ppm Count: 5 Average Difference: 0.166 +/- 0.700 ppm DATA CS_STAT_INFO CB RMS: 3.644 ppm Count: 5 Average Difference: -1.724 +/- 3.589 ppm DATA CS_STAT_INFO HN RMS: 0.382 ppm Count: 4 Average Difference: -0.093 +/- 0.428 ppm ############################################################################ For conformer 58: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.400 113.400 113.464 -0.064 RESID 3 (T): HA 4.420 4.420 4.830 -0.410 RESID 3 (T): CA 61.800 61.800 62.396 -0.596 RESID 3 (T): CB 69.860 69.860 69.434 0.426 RESID 3 (T): H 8.280 8.280 8.329 -0.049 RESID 4 (T): N 116.700 116.700 115.388 1.312 RESID 4 (T): HA 4.500 4.500 4.804 -0.304 RESID 4 (T): CA 61.590 61.590 61.530 0.060 RESID 4 (T): CB 70.120 70.120 71.558 -1.438 RESID 4 (T): H 8.130 8.130 8.604 -0.474 RESID 5 (T): N 116.100 116.100 113.633 2.467 RESID 5 (T): HA 4.700 4.700 4.676 0.024 RESID 5 (T): CA 58.610 58.610 60.357 -1.747 RESID 5 (T): CB 77.640 77.640 69.005 8.635 RESID 5 (T): H 8.510 8.510 7.976 0.534 RESID 6 (P): HA 4.450 4.450 4.479 -0.029 RESID 6 (P): CA 62.650 62.650 63.056 -0.406 RESID 6 (P): CB 32.350 32.350 31.523 0.827 RESID 7 (L): N 121.500 121.500 121.653 -0.153 RESID 7 (L): HA 4.140 4.140 4.474 -0.334 RESID 7 (L): CA 55.480 55.480 54.994 0.486 RESID 7 (L): CB 42.640 42.640 42.499 0.141 RESID 7 (L): H 8.210 8.210 7.948 0.262 N HA C CA CB H RESID 4 (T): 1.312 -0.304 ----- 0.060 -1.438 -0.474 RESID 5 (T): 2.467 0.024 ----- -1.747 8.635 0.534 RESID 6 (P): ----- -0.029 ----- -0.406 0.827 ----- RESID 7 (L): -0.153 -0.334 ----- 0.486 0.141 0.262 DATA CS_STAT_INFO N RMS: 1.400 ppm Count: 4 Average Difference: -0.890 +/- 1.247 ppm DATA CS_STAT_INFO HA RMS: 0.273 ppm Count: 5 Average Difference: 0.211 +/- 0.195 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: 0.873 ppm Count: 5 Average Difference: 0.441 +/- 0.843 ppm DATA CS_STAT_INFO CB RMS: 3.938 ppm Count: 5 Average Difference: -1.718 +/- 3.961 ppm DATA CS_STAT_INFO HN RMS: 0.381 ppm Count: 4 Average Difference: -0.068 +/- 0.433 ppm ############################################################################ For conformer 59: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.400 113.400 115.639 -2.239 RESID 3 (T): HA 4.420 4.420 4.523 -0.103 RESID 3 (T): CA 61.800 61.800 61.995 -0.195 RESID 3 (T): CB 69.860 69.860 69.787 0.073 RESID 3 (T): H 8.280 8.280 8.098 0.182 RESID 4 (T): N 116.700 116.700 116.238 0.462 RESID 4 (T): HA 4.500 4.500 4.712 -0.212 RESID 4 (T): CA 61.590 61.590 61.138 0.452 RESID 4 (T): CB 70.120 70.120 70.336 -0.216 RESID 4 (T): H 8.130 8.130 8.347 -0.217 RESID 5 (T): N 116.100 116.100 113.080 3.020 RESID 5 (T): HA 4.700 4.700 4.582 0.118 RESID 5 (T): CA 58.610 58.610 59.633 -1.023 RESID 5 (T): CB 77.640 77.640 69.703 7.937 RESID 5 (T): H 8.510 8.510 7.952 0.558 RESID 6 (P): HA 4.450 4.450 4.402 0.048 RESID 6 (P): CA 62.650 62.650 63.341 -0.691 RESID 6 (P): CB 32.350 32.350 31.735 0.615 RESID 7 (L): N 121.500 121.500 120.266 1.234 RESID 7 (L): HA 4.140 4.140 4.560 -0.420 RESID 7 (L): CA 55.480 55.480 54.617 0.863 RESID 7 (L): CB 42.640 42.640 42.426 0.214 RESID 7 (L): H 8.210 8.210 7.872 0.338 N HA C CA CB H RESID 4 (T): 0.462 -0.212 ----- 0.452 -0.216 -0.217 RESID 5 (T): 3.020 0.118 ----- -1.023 7.937 0.558 RESID 6 (P): ----- 0.048 ----- -0.691 0.615 ----- RESID 7 (L): 1.234 -0.420 ----- 0.863 0.214 0.338 DATA CS_STAT_INFO N RMS: 1.992 ppm Count: 4 Average Difference: -0.619 +/- 2.186 ppm DATA CS_STAT_INFO HA RMS: 0.223 ppm Count: 5 Average Difference: 0.114 +/- 0.214 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: 0.709 ppm Count: 5 Average Difference: 0.119 +/- 0.781 ppm DATA CS_STAT_INFO CB RMS: 3.563 ppm Count: 5 Average Difference: -1.724 +/- 3.486 ppm DATA CS_STAT_INFO HN RMS: 0.356 ppm Count: 4 Average Difference: -0.215 +/- 0.327 ppm ############################################################################ For conformer 60: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.400 113.400 113.998 -0.598 RESID 3 (T): HA 4.420 4.420 4.489 -0.069 RESID 3 (T): CA 61.800 61.800 62.870 -1.070 RESID 3 (T): CB 69.860 69.860 69.401 0.459 RESID 3 (T): H 8.280 8.280 8.436 -0.156 RESID 4 (T): N 116.700 116.700 114.867 1.833 RESID 4 (T): HA 4.500 4.500 4.681 -0.181 RESID 4 (T): CA 61.590 61.590 61.627 -0.037 RESID 4 (T): CB 70.120 70.120 69.528 0.592 RESID 4 (T): H 8.130 8.130 7.741 0.389 RESID 5 (T): N 116.100 116.100 114.752 1.348 RESID 5 (T): HA 4.700 4.700 4.710 -0.010 RESID 5 (T): CA 58.610 58.610 60.219 -1.609 RESID 5 (T): CB 77.640 77.640 69.507 8.133 RESID 5 (T): H 8.510 8.510 7.909 0.601 RESID 6 (P): HA 4.450 4.450 4.410 0.040 RESID 6 (P): CA 62.650 62.650 63.231 -0.581 RESID 6 (P): CB 32.350 32.350 32.046 0.304 RESID 7 (L): N 121.500 121.500 124.070 -2.570 RESID 7 (L): HA 4.140 4.140 4.422 -0.282 RESID 7 (L): CA 55.480 55.480 55.456 0.024 RESID 7 (L): CB 42.640 42.640 42.773 -0.133 RESID 7 (L): H 8.210 8.210 8.241 -0.031 N HA C CA CB H RESID 4 (T): 1.833 -0.181 ----- -0.037 0.592 0.389 RESID 5 (T): 1.348 -0.010 ----- -1.609 8.133 0.601 RESID 6 (P): ----- 0.040 ----- -0.581 0.304 ----- RESID 7 (L): -2.570 -0.282 ----- 0.024 -0.133 -0.031 DATA CS_STAT_INFO N RMS: 1.742 ppm Count: 4 Average Difference: -0.003 +/- 2.012 ppm DATA CS_STAT_INFO HA RMS: 0.154 ppm Count: 5 Average Difference: 0.100 +/- 0.131 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: 0.902 ppm Count: 5 Average Difference: 0.654 +/- 0.695 ppm DATA CS_STAT_INFO CB RMS: 3.656 ppm Count: 5 Average Difference: -1.871 +/- 3.511 ppm DATA CS_STAT_INFO HN RMS: 0.367 ppm Count: 4 Average Difference: -0.201 +/- 0.354 ppm ############################################################################ For conformer 61: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.400 113.400 120.121 -6.721 RESID 3 (T): HA 4.420 4.420 4.449 -0.029 RESID 3 (T): CA 61.800 61.800 62.383 -0.583 RESID 3 (T): CB 69.860 69.860 68.758 1.102 RESID 3 (T): H 8.280 8.280 8.118 0.162 RESID 4 (T): N 116.700 116.700 117.557 -0.857 RESID 4 (T): HA 4.500 4.500 4.578 -0.078 RESID 4 (T): CA 61.590 61.590 61.576 0.014 RESID 4 (T): CB 70.120 70.120 70.690 -0.570 RESID 4 (T): H 8.130 8.130 7.674 0.456 RESID 5 (T): N 116.100 116.100 117.486 -1.386 RESID 5 (T): HA 4.700 4.700 4.638 0.062 RESID 5 (T): CA 58.610 58.610 59.332 -0.722 RESID 5 (T): CB 77.640 77.640 68.436 9.204 RESID 5 (T): H 8.510 8.510 8.059 0.451 RESID 6 (P): HA 4.450 4.450 4.471 -0.021 RESID 6 (P): CA 62.650 62.650 63.061 -0.411 RESID 6 (P): CB 32.350 32.350 31.430 0.920 RESID 7 (L): N 121.500 121.500 121.804 -0.304 RESID 7 (L): HA 4.140 4.140 4.473 -0.333 RESID 7 (L): CA 55.480 55.480 55.027 0.453 RESID 7 (L): CB 42.640 42.640 42.453 0.187 RESID 7 (L): H 8.210 8.210 7.976 0.234 N HA C CA CB H RESID 4 (T): -0.857 -0.078 ----- 0.014 -0.570 0.456 RESID 5 (T): -1.386 0.062 ----- -0.722 9.204 0.451 RESID 6 (P): ----- -0.021 ----- -0.411 0.920 ----- RESID 7 (L): -0.304 -0.333 ----- 0.453 0.187 0.234 DATA CS_STAT_INFO N RMS: 3.461 ppm Count: 4 Average Difference: 2.317 +/- 2.969 ppm DATA CS_STAT_INFO HA RMS: 0.156 ppm Count: 5 Average Difference: 0.080 +/- 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: 0.497 ppm Count: 5 Average Difference: 0.250 +/- 0.480 ppm DATA CS_STAT_INFO CB RMS: 4.175 ppm Count: 5 Average Difference: -2.169 +/- 3.988 ppm DATA CS_STAT_INFO HN RMS: 0.351 ppm Count: 4 Average Difference: -0.326 +/- 0.151 ppm ############################################################################ For conformer 62: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.400 113.400 115.456 -2.056 RESID 3 (T): HA 4.420 4.420 4.627 -0.207 RESID 3 (T): CA 61.800 61.800 62.027 -0.227 RESID 3 (T): CB 69.860 69.860 68.627 1.233 RESID 3 (T): H 8.280 8.280 8.222 0.058 RESID 4 (T): N 116.700 116.700 119.540 -2.840 RESID 4 (T): HA 4.500 4.500 4.704 -0.204 RESID 4 (T): CA 61.590 61.590 61.486 0.104 RESID 4 (T): CB 70.120 70.120 70.390 -0.270 RESID 4 (T): H 8.130 8.130 8.242 -0.112 RESID 5 (T): N 116.100 116.100 113.990 2.110 RESID 5 (T): HA 4.700 4.700 4.671 0.029 RESID 5 (T): CA 58.610 58.610 59.606 -0.996 RESID 5 (T): CB 77.640 77.640 69.219 8.421 RESID 5 (T): H 8.510 8.510 7.901 0.609 RESID 6 (P): HA 4.450 4.450 4.361 0.089 RESID 6 (P): CA 62.650 62.650 62.982 -0.332 RESID 6 (P): CB 32.350 32.350 32.115 0.235 RESID 7 (L): N 121.500 121.500 125.825 -4.325 RESID 7 (L): HA 4.140 4.140 4.273 -0.133 RESID 7 (L): CA 55.480 55.480 55.547 -0.067 RESID 7 (L): CB 42.640 42.640 40.769 1.871 RESID 7 (L): H 8.210 8.210 8.467 -0.257 N HA C CA CB H RESID 4 (T): -2.840 -0.204 ----- 0.104 -0.270 -0.112 RESID 5 (T): 2.110 0.029 ----- -0.996 8.421 0.609 RESID 6 (P): ----- 0.089 ----- -0.332 0.235 ----- RESID 7 (L): -4.325 -0.133 ----- -0.067 1.871 -0.257 DATA CS_STAT_INFO N RMS: 2.977 ppm Count: 4 Average Difference: 1.778 +/- 2.757 ppm DATA CS_STAT_INFO HA RMS: 0.149 ppm Count: 5 Average Difference: 0.085 +/- 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: 0.484 ppm Count: 5 Average Difference: 0.304 +/- 0.421 ppm DATA CS_STAT_INFO CB RMS: 3.900 ppm Count: 5 Average Difference: -2.298 +/- 3.523 ppm DATA CS_STAT_INFO HN RMS: 0.336 ppm Count: 4 Average Difference: -0.074 +/- 0.379 ppm