For BMRB entry 17868: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.800 113.800 119.439 -5.639 RESID 3 (T): HA 4.440 4.440 4.181 0.259 RESID 3 (T): CA 61.570 61.570 63.589 -2.019 RESID 3 (T): CB 69.820 69.820 68.896 0.924 RESID 3 (T): H 8.310 8.310 8.187 0.123 RESID 4 (T): N 116.300 116.300 119.686 -3.386 RESID 4 (T): HA 4.420 4.420 4.425 -0.005 RESID 4 (T): CA 61.530 61.530 61.374 0.156 RESID 4 (T): CB 69.950 69.950 69.748 0.202 RESID 4 (T): H 8.140 8.140 8.272 -0.132 RESID 5 (T): N 119.300 119.300 115.876 3.424 RESID 5 (T): HA 4.610 4.610 4.712 -0.102 RESID 5 (T): CA 59.790 59.790 60.209 -0.418 RESID 5 (T): CB 69.830 69.830 68.965 0.865 RESID 5 (T): H 8.220 8.220 8.294 -0.074 RESID 6 (P): HA 4.400 4.400 4.687 -0.287 RESID 6 (P): CA 63.180 63.180 62.317 0.863 RESID 6 (P): CB 32.160 32.160 32.323 -0.163 RESID 7 (L): N 122.700 122.700 119.998 2.702 RESID 7 (L): HA 4.290 4.290 4.210 0.080 RESID 7 (L): CA 55.250 55.250 55.277 -0.027 RESID 7 (L): CB 42.190 42.190 42.016 0.174 RESID 7 (L): H 8.310 8.310 8.053 0.257 N HA C CA CB H RESID 4 (T): -3.386 -0.005 ----- 0.156 0.202 -0.132 RESID 5 (T): 3.424 -0.102 ----- -0.418 0.865 -0.074 RESID 6 (P): ----- -0.287 ----- 0.863 -0.163 ----- RESID 7 (L): 2.702 0.080 ----- -0.027 0.174 0.257 DATA CS_STAT_INFO N RMS: 3.946 ppm Count: 4 Average Difference: 0.725 +/- 4.479 ppm DATA CS_STAT_INFO HA RMS: 0.182 ppm Count: 5 Average Difference: 0.011 +/- 0.204 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: 1.002 ppm Count: 5 Average Difference: 0.289 +/- 1.073 ppm DATA CS_STAT_INFO CB RMS: 0.583 ppm Count: 5 Average Difference: -0.400 +/- 0.474 ppm DATA CS_STAT_INFO HN RMS: 0.161 ppm Count: 4 Average Difference: -0.043 +/- 0.179 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.800 113.800 114.281 -0.481 RESID 3 (T): HA 4.440 4.440 4.272 0.168 RESID 3 (T): CA 61.570 61.570 62.225 -0.655 RESID 3 (T): CB 69.820 69.820 69.095 0.725 RESID 3 (T): H 8.310 8.310 8.147 0.163 RESID 4 (T): N 116.300 116.300 113.911 2.389 RESID 4 (T): HA 4.420 4.420 4.642 -0.222 RESID 4 (T): CA 61.530 61.530 61.367 0.163 RESID 4 (T): CB 69.950 69.950 70.498 -0.548 RESID 4 (T): H 8.140 8.140 8.032 0.108 RESID 5 (T): N 119.300 119.300 115.332 3.968 RESID 5 (T): HA 4.610 4.610 4.506 0.104 RESID 5 (T): CA 59.790 59.790 61.410 -1.620 RESID 5 (T): CB 69.830 69.830 69.071 0.759 RESID 5 (T): H 8.220 8.220 8.094 0.126 RESID 6 (P): HA 4.400 4.400 4.610 -0.210 RESID 6 (P): CA 63.180 63.180 63.011 0.169 RESID 6 (P): CB 32.160 32.160 32.235 -0.075 RESID 7 (L): N 122.700 122.700 123.958 -1.258 RESID 7 (L): HA 4.290 4.290 4.509 -0.219 RESID 7 (L): CA 55.250 55.250 54.586 0.664 RESID 7 (L): CB 42.190 42.190 43.839 -1.649 RESID 7 (L): H 8.310 8.310 8.210 0.100 N HA C CA CB H RESID 4 (T): 2.389 -0.222 ----- 0.163 -0.548 0.108 RESID 5 (T): 3.968 0.104 ----- -1.620 0.759 0.126 RESID 6 (P): ----- -0.210 ----- 0.169 -0.075 ----- RESID 7 (L): -1.258 -0.219 ----- 0.664 -1.649 0.100 DATA CS_STAT_INFO N RMS: 2.412 ppm Count: 4 Average Difference: -1.155 +/- 2.445 ppm DATA CS_STAT_INFO HA RMS: 0.190 ppm Count: 5 Average Difference: 0.076 +/- 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: 0.843 ppm Count: 5 Average Difference: 0.256 +/- 0.898 ppm DATA CS_STAT_INFO CB RMS: 0.908 ppm Count: 5 Average Difference: 0.158 +/- 1.000 ppm DATA CS_STAT_INFO HN RMS: 0.127 ppm Count: 4 Average Difference: -0.124 +/- 0.028 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.800 113.800 114.636 -0.836 RESID 3 (T): HA 4.440 4.440 4.590 -0.150 RESID 3 (T): CA 61.570 61.570 61.876 -0.306 RESID 3 (T): CB 69.820 69.820 69.602 0.218 RESID 3 (T): H 8.310 8.310 8.107 0.203 RESID 4 (T): N 116.300 116.300 117.638 -1.338 RESID 4 (T): HA 4.420 4.420 4.493 -0.073 RESID 4 (T): CA 61.530 61.530 61.572 -0.042 RESID 4 (T): CB 69.950 69.950 69.943 0.007 RESID 4 (T): H 8.140 8.140 8.579 -0.439 RESID 5 (T): N 119.300 119.300 116.129 3.171 RESID 5 (T): HA 4.610 4.610 4.477 0.133 RESID 5 (T): CA 59.790 59.790 61.266 -1.476 RESID 5 (T): CB 69.830 69.830 69.346 0.484 RESID 5 (T): H 8.220 8.220 8.126 0.094 RESID 6 (P): HA 4.400 4.400 4.627 -0.227 RESID 6 (P): CA 63.180 63.180 62.576 0.604 RESID 6 (P): CB 32.160 32.160 32.340 -0.180 RESID 7 (L): N 122.700 122.700 123.179 -0.479 RESID 7 (L): HA 4.290 4.290 4.044 0.246 RESID 7 (L): CA 55.250 55.250 56.526 -1.276 RESID 7 (L): CB 42.190 42.190 42.031 0.159 RESID 7 (L): H 8.310 8.310 8.460 -0.150 N HA C CA CB H RESID 4 (T): -1.338 -0.073 ----- -0.042 0.007 -0.439 RESID 5 (T): 3.171 0.133 ----- -1.476 0.484 0.094 RESID 6 (P): ----- -0.227 ----- 0.604 -0.180 ----- RESID 7 (L): -0.479 0.246 ----- -1.276 0.159 -0.150 DATA CS_STAT_INFO N RMS: 1.787 ppm Count: 4 Average Difference: -0.130 +/- 2.058 ppm DATA CS_STAT_INFO HA RMS: 0.177 ppm Count: 5 Average Difference: 0.014 +/- 0.198 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: 0.924 ppm Count: 5 Average Difference: 0.499 +/- 0.869 ppm DATA CS_STAT_INFO CB RMS: 0.261 ppm Count: 5 Average Difference: -0.138 +/- 0.248 ppm DATA CS_STAT_INFO HN RMS: 0.257 ppm Count: 4 Average Difference: 0.073 +/- 0.285 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.800 113.800 111.625 2.175 RESID 3 (T): HA 4.440 4.440 4.451 -0.011 RESID 3 (T): CA 61.570 61.570 62.022 -0.452 RESID 3 (T): CB 69.820 69.820 69.336 0.484 RESID 3 (T): H 8.310 8.310 8.060 0.250 RESID 4 (T): N 116.300 116.300 118.036 -1.736 RESID 4 (T): HA 4.420 4.420 4.465 -0.045 RESID 4 (T): CA 61.530 61.530 61.558 -0.028 RESID 4 (T): CB 69.950 69.950 69.505 0.445 RESID 4 (T): H 8.140 8.140 7.701 0.439 RESID 5 (T): N 119.300 119.300 118.642 0.658 RESID 5 (T): HA 4.610 4.610 4.543 0.067 RESID 5 (T): CA 59.790 59.790 59.797 -0.007 RESID 5 (T): CB 69.830 69.830 68.253 1.577 RESID 5 (T): H 8.220 8.220 8.320 -0.100 RESID 6 (P): HA 4.400 4.400 4.514 -0.114 RESID 6 (P): CA 63.180 63.180 62.698 0.482 RESID 6 (P): CB 32.160 32.160 31.327 0.833 RESID 7 (L): N 122.700 122.700 125.456 -2.756 RESID 7 (L): HA 4.290 4.290 4.349 -0.059 RESID 7 (L): CA 55.250 55.250 54.609 0.641 RESID 7 (L): CB 42.190 42.190 41.772 0.418 RESID 7 (L): H 8.310 8.310 8.302 0.008 N HA C CA CB H RESID 4 (T): -1.736 -0.045 ----- -0.028 0.445 0.439 RESID 5 (T): 0.658 0.067 ----- -0.007 1.577 -0.100 RESID 6 (P): ----- -0.114 ----- 0.482 0.833 ----- RESID 7 (L): -2.756 -0.059 ----- 0.641 0.418 0.008 DATA CS_STAT_INFO N RMS: 1.986 ppm Count: 4 Average Difference: 0.415 +/- 2.242 ppm DATA CS_STAT_INFO HA RMS: 0.068 ppm Count: 5 Average Difference: 0.032 +/- 0.067 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: 0.412 ppm Count: 5 Average Difference: -0.127 +/- 0.438 ppm DATA CS_STAT_INFO CB RMS: 0.870 ppm Count: 5 Average Difference: -0.751 +/- 0.491 ppm DATA CS_STAT_INFO HN RMS: 0.258 ppm Count: 4 Average Difference: -0.149 +/- 0.242 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.800 113.800 115.799 -1.999 RESID 3 (T): HA 4.440 4.440 4.234 0.206 RESID 3 (T): CA 61.570 61.570 61.662 -0.092 RESID 3 (T): CB 69.820 69.820 70.192 -0.372 RESID 3 (T): H 8.310 8.310 8.209 0.101 RESID 4 (T): N 116.300 116.300 115.903 0.397 RESID 4 (T): HA 4.420 4.420 4.486 -0.066 RESID 4 (T): CA 61.530 61.530 62.262 -0.732 RESID 4 (T): CB 69.950 69.950 67.423 2.527 RESID 4 (T): H 8.140 8.140 8.437 -0.297 RESID 5 (T): N 119.300 119.300 118.825 0.475 RESID 5 (T): HA 4.610 4.610 4.505 0.105 RESID 5 (T): CA 59.790 59.790 64.694 -4.904 RESID 5 (T): CB 69.830 69.830 67.518 2.312 RESID 5 (T): H 8.220 8.220 7.991 0.229 RESID 6 (P): HA 4.400 4.400 4.507 -0.107 RESID 6 (P): CA 63.180 63.180 62.849 0.331 RESID 6 (P): CB 32.160 32.160 30.974 1.186 RESID 7 (L): N 122.700 122.700 121.842 0.858 RESID 7 (L): HA 4.290 4.290 4.492 -0.202 RESID 7 (L): CA 55.250 55.250 54.565 0.685 RESID 7 (L): CB 42.190 42.190 42.242 -0.053 RESID 7 (L): H 8.310 8.310 7.311 0.999 N HA C CA CB H RESID 4 (T): 0.397 -0.066 ----- -0.732 2.527 -0.297 RESID 5 (T): 0.475 0.105 ----- -4.904 2.312 0.229 RESID 6 (P): ----- -0.107 ----- 0.331 1.186 ----- RESID 7 (L): 0.858 -0.202 ----- 0.685 -0.053 0.999 DATA CS_STAT_INFO N RMS: 1.131 ppm Count: 4 Average Difference: 0.067 +/- 1.303 ppm DATA CS_STAT_INFO HA RMS: 0.148 ppm Count: 5 Average Difference: 0.013 +/- 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: 2.244 ppm Count: 5 Average Difference: 0.943 +/- 2.276 ppm DATA CS_STAT_INFO CB RMS: 1.630 ppm Count: 5 Average Difference: -1.120 +/- 1.323 ppm DATA CS_STAT_INFO HN RMS: 0.536 ppm Count: 4 Average Difference: -0.258 +/- 0.542 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.800 113.800 114.108 -0.308 RESID 3 (T): HA 4.440 4.440 5.035 -0.595 RESID 3 (T): CA 61.570 61.570 61.765 -0.195 RESID 3 (T): CB 69.820 69.820 70.669 -0.849 RESID 3 (T): H 8.310 8.310 8.716 -0.406 RESID 4 (T): N 116.300 116.300 115.945 0.355 RESID 4 (T): HA 4.420 4.420 4.548 -0.128 RESID 4 (T): CA 61.530 61.530 61.378 0.152 RESID 4 (T): CB 69.950 69.950 69.626 0.324 RESID 4 (T): H 8.140 8.140 8.538 -0.398 RESID 5 (T): N 119.300 119.300 119.696 -0.396 RESID 5 (T): HA 4.610 4.610 4.586 0.024 RESID 5 (T): CA 59.790 59.790 61.082 -1.292 RESID 5 (T): CB 69.830 69.830 69.243 0.587 RESID 5 (T): H 8.220 8.220 8.274 -0.054 RESID 6 (P): HA 4.400 4.400 4.660 -0.260 RESID 6 (P): CA 63.180 63.180 61.956 1.224 RESID 6 (P): CB 32.160 32.160 32.550 -0.390 RESID 7 (L): N 122.700 122.700 120.658 2.042 RESID 7 (L): HA 4.290 4.290 4.113 0.177 RESID 7 (L): CA 55.250 55.250 57.004 -1.754 RESID 7 (L): CB 42.190 42.190 41.686 0.504 RESID 7 (L): H 8.310 8.310 8.248 0.062 N HA C CA CB H RESID 4 (T): 0.355 -0.128 ----- 0.152 0.324 -0.398 RESID 5 (T): -0.396 0.024 ----- -1.292 0.587 -0.054 RESID 6 (P): ----- -0.260 ----- 1.224 -0.390 ----- RESID 7 (L): 2.042 0.177 ----- -1.754 0.504 0.062 DATA CS_STAT_INFO N RMS: 1.066 ppm Count: 4 Average Difference: -0.423 +/- 1.130 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 5 Average Difference: 0.156 +/- 0.295 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: 1.123 ppm Count: 5 Average Difference: 0.373 +/- 1.184 ppm DATA CS_STAT_INFO CB RMS: 0.562 ppm Count: 5 Average Difference: -0.035 +/- 0.627 ppm DATA CS_STAT_INFO HN RMS: 0.287 ppm Count: 4 Average Difference: 0.199 +/- 0.239 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.800 113.800 119.751 -5.951 RESID 3 (T): HA 4.440 4.440 4.212 0.228 RESID 3 (T): CA 61.570 61.570 63.297 -1.727 RESID 3 (T): CB 69.820 69.820 68.708 1.112 RESID 3 (T): H 8.310 8.310 8.148 0.162 RESID 4 (T): N 116.300 116.300 124.226 -7.926 RESID 4 (T): HA 4.420 4.420 4.467 -0.047 RESID 4 (T): CA 61.530 61.530 62.115 -0.585 RESID 4 (T): CB 69.950 69.950 68.220 1.730 RESID 4 (T): H 8.140 8.140 8.472 -0.332 RESID 5 (T): N 119.300 119.300 119.318 -0.018 RESID 5 (T): HA 4.610 4.610 4.489 0.121 RESID 5 (T): CA 59.790 59.790 63.129 -3.339 RESID 5 (T): CB 69.830 69.830 68.093 1.738 RESID 5 (T): H 8.220 8.220 7.760 0.460 RESID 6 (P): HA 4.400 4.400 4.471 -0.071 RESID 6 (P): CA 63.180 63.180 62.778 0.402 RESID 6 (P): CB 32.160 32.160 31.753 0.407 RESID 7 (L): N 122.700 122.700 125.463 -2.763 RESID 7 (L): HA 4.290 4.290 4.274 0.016 RESID 7 (L): CA 55.250 55.250 55.254 -0.004 RESID 7 (L): CB 42.190 42.190 42.042 0.148 RESID 7 (L): H 8.310 8.310 8.165 0.145 N HA C CA CB H RESID 4 (T): -7.926 -0.047 ----- -0.585 1.730 -0.332 RESID 5 (T): -0.018 0.121 ----- -3.339 1.738 0.460 RESID 6 (P): ----- -0.071 ----- 0.402 0.407 ----- RESID 7 (L): -2.763 0.016 ----- -0.004 0.148 0.145 DATA CS_STAT_INFO N RMS: 5.145 ppm Count: 4 Average Difference: 4.164 +/- 3.488 ppm DATA CS_STAT_INFO HA RMS: 0.122 ppm Count: 5 Average Difference: -0.050 +/- 0.125 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: 1.711 ppm Count: 5 Average Difference: 1.051 +/- 1.510 ppm DATA CS_STAT_INFO CB RMS: 1.220 ppm Count: 5 Average Difference: -1.027 +/- 0.736 ppm DATA CS_STAT_INFO HN RMS: 0.304 ppm Count: 4 Average Difference: -0.109 +/- 0.328 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.800 113.800 117.455 -3.655 RESID 3 (T): HA 4.440 4.440 4.496 -0.056 RESID 3 (T): CA 61.570 61.570 62.766 -1.196 RESID 3 (T): CB 69.820 69.820 69.163 0.657 RESID 3 (T): H 8.310 8.310 8.281 0.029 RESID 4 (T): N 116.300 116.300 120.012 -3.712 RESID 4 (T): HA 4.420 4.420 4.468 -0.048 RESID 4 (T): CA 61.530 61.530 62.519 -0.989 RESID 4 (T): CB 69.950 69.950 69.059 0.891 RESID 4 (T): H 8.140 8.140 8.406 -0.266 RESID 5 (T): N 119.300 119.300 119.810 -0.510 RESID 5 (T): HA 4.610 4.610 4.638 -0.028 RESID 5 (T): CA 59.790 59.790 59.822 -0.032 RESID 5 (T): CB 69.830 69.830 69.471 0.359 RESID 5 (T): H 8.220 8.220 7.994 0.226 RESID 6 (P): HA 4.400 4.400 4.543 -0.143 RESID 6 (P): CA 63.180 63.180 62.654 0.527 RESID 6 (P): CB 32.160 32.160 31.424 0.736 RESID 7 (L): N 122.700 122.700 127.128 -4.428 RESID 7 (L): HA 4.290 4.290 4.491 -0.201 RESID 7 (L): CA 55.250 55.250 54.337 0.913 RESID 7 (L): CB 42.190 42.190 42.181 0.009 RESID 7 (L): H 8.310 8.310 8.354 -0.044 N HA C CA CB H RESID 4 (T): -3.712 -0.048 ----- -0.989 0.891 -0.266 RESID 5 (T): -0.510 -0.028 ----- -0.032 0.359 0.226 RESID 6 (P): ----- -0.143 ----- 0.527 0.736 ----- RESID 7 (L): -4.428 -0.201 ----- 0.913 0.009 -0.044 DATA CS_STAT_INFO N RMS: 3.428 ppm Count: 4 Average Difference: 3.076 +/- 1.747 ppm DATA CS_STAT_INFO HA RMS: 0.116 ppm Count: 5 Average Difference: 0.095 +/- 0.074 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: 0.839 ppm Count: 5 Average Difference: 0.156 +/- 0.922 ppm DATA CS_STAT_INFO CB RMS: 0.616 ppm Count: 5 Average Difference: -0.530 +/- 0.350 ppm DATA CS_STAT_INFO HN RMS: 0.176 ppm Count: 4 Average Difference: 0.014 +/- 0.203 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.800 113.800 116.357 -2.557 RESID 3 (T): HA 4.440 4.440 4.084 0.356 RESID 3 (T): CA 61.570 61.570 62.496 -0.926 RESID 3 (T): CB 69.820 69.820 69.015 0.805 RESID 3 (T): H 8.310 8.310 7.912 0.398 RESID 4 (T): N 116.300 116.300 119.227 -2.927 RESID 4 (T): HA 4.420 4.420 4.479 -0.059 RESID 4 (T): CA 61.530 61.530 62.146 -0.616 RESID 4 (T): CB 69.950 69.950 69.598 0.352 RESID 4 (T): H 8.140 8.140 8.194 -0.054 RESID 5 (T): N 119.300 119.300 121.101 -1.801 RESID 5 (T): HA 4.610 4.610 4.571 0.039 RESID 5 (T): CA 59.790 59.790 59.655 0.135 RESID 5 (T): CB 69.830 69.830 69.470 0.360 RESID 5 (T): H 8.220 8.220 8.276 -0.056 RESID 6 (P): HA 4.400 4.400 4.571 -0.171 RESID 6 (P): CA 63.180 63.180 62.310 0.870 RESID 6 (P): CB 32.160 32.160 32.257 -0.097 RESID 7 (L): N 122.700 122.700 122.424 0.276 RESID 7 (L): HA 4.290 4.290 4.388 -0.098 RESID 7 (L): CA 55.250 55.250 54.995 0.255 RESID 7 (L): CB 42.190 42.190 41.865 0.325 RESID 7 (L): H 8.310 8.310 8.237 0.073 N HA C CA CB H RESID 4 (T): -2.927 -0.059 ----- -0.616 0.352 -0.054 RESID 5 (T): -1.801 0.039 ----- 0.135 0.360 -0.056 RESID 6 (P): ----- -0.171 ----- 0.870 -0.097 ----- RESID 7 (L): 0.276 -0.098 ----- 0.255 0.325 0.073 DATA CS_STAT_INFO N RMS: 2.146 ppm Count: 4 Average Difference: 1.752 +/- 1.431 ppm DATA CS_STAT_INFO HA RMS: 0.185 ppm Count: 5 Average Difference: -0.013 +/- 0.206 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: 0.645 ppm Count: 5 Average Difference: 0.056 +/- 0.718 ppm DATA CS_STAT_INFO CB RMS: 0.451 ppm Count: 5 Average Difference: -0.349 +/- 0.319 ppm DATA CS_STAT_INFO HN RMS: 0.206 ppm Count: 4 Average Difference: -0.090 +/- 0.214 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.800 113.800 117.142 -3.342 RESID 3 (T): HA 4.440 4.440 4.568 -0.128 RESID 3 (T): CA 61.570 61.570 62.393 -0.823 RESID 3 (T): CB 69.820 69.820 69.702 0.118 RESID 3 (T): H 8.310 8.310 8.414 -0.104 RESID 4 (T): N 116.300 116.300 115.927 0.373 RESID 4 (T): HA 4.420 4.420 4.390 0.030 RESID 4 (T): CA 61.530 61.530 61.529 0.001 RESID 4 (T): CB 69.950 69.950 69.417 0.533 RESID 4 (T): H 8.140 8.140 8.289 -0.149 RESID 5 (T): N 119.300 119.300 115.854 3.446 RESID 5 (T): HA 4.610 4.610 4.112 0.498 RESID 5 (T): CA 59.790 59.790 62.104 -2.314 RESID 5 (T): CB 69.830 69.830 68.412 1.418 RESID 5 (T): H 8.220 8.220 8.081 0.139 RESID 6 (P): HA 4.400 4.400 4.507 -0.107 RESID 6 (P): CA 63.180 63.180 62.335 0.845 RESID 6 (P): CB 32.160 32.160 32.275 -0.115 RESID 7 (L): N 122.700 122.700 120.080 2.620 RESID 7 (L): HA 4.290 4.290 4.373 -0.083 RESID 7 (L): CA 55.250 55.250 55.423 -0.173 RESID 7 (L): CB 42.190 42.190 42.194 -0.004 RESID 7 (L): H 8.310 8.310 8.108 0.202 N HA C CA CB H RESID 4 (T): 0.373 0.030 ----- 0.001 0.533 -0.149 RESID 5 (T): 3.446 0.498 ----- -2.314 1.418 0.139 RESID 6 (P): ----- -0.107 ----- 0.845 -0.115 ----- RESID 7 (L): 2.620 -0.083 ----- -0.173 -0.004 0.202 DATA CS_STAT_INFO N RMS: 2.741 ppm Count: 4 Average Difference: -0.774 +/- 3.036 ppm DATA CS_STAT_INFO HA RMS: 0.238 ppm Count: 5 Average Difference: -0.042 +/- 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: 1.164 ppm Count: 5 Average Difference: 0.493 +/- 1.179 ppm DATA CS_STAT_INFO CB RMS: 0.682 ppm Count: 5 Average Difference: -0.390 +/- 0.625 ppm DATA CS_STAT_INFO HN RMS: 0.153 ppm Count: 4 Average Difference: -0.022 +/- 0.174 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.800 113.800 114.882 -1.082 RESID 3 (T): HA 4.440 4.440 4.461 -0.021 RESID 3 (T): CA 61.570 61.570 62.251 -0.680 RESID 3 (T): CB 69.820 69.820 69.747 0.073 RESID 3 (T): H 8.310 8.310 8.213 0.097 RESID 4 (T): N 116.300 116.300 117.911 -1.611 RESID 4 (T): HA 4.420 4.420 4.380 0.040 RESID 4 (T): CA 61.530 61.530 62.490 -0.960 RESID 4 (T): CB 69.950 69.950 69.446 0.504 RESID 4 (T): H 8.140 8.140 7.612 0.528 RESID 5 (T): N 119.300 119.300 121.803 -2.503 RESID 5 (T): HA 4.610 4.610 4.170 0.440 RESID 5 (T): CA 59.790 59.790 62.371 -2.581 RESID 5 (T): CB 69.830 69.830 68.343 1.487 RESID 5 (T): H 8.220 8.220 8.624 -0.404 RESID 6 (P): HA 4.400 4.400 4.480 -0.080 RESID 6 (P): CA 63.180 63.180 62.654 0.526 RESID 6 (P): CB 32.160 32.160 31.367 0.793 RESID 7 (L): N 122.700 122.700 121.430 1.270 RESID 7 (L): HA 4.290 4.290 4.187 0.103 RESID 7 (L): CA 55.250 55.250 56.335 -1.085 RESID 7 (L): CB 42.190 42.190 42.671 -0.481 RESID 7 (L): H 8.310 8.310 7.289 1.021 N HA C CA CB H RESID 4 (T): -1.611 0.040 ----- -0.960 0.504 0.528 RESID 5 (T): -2.503 0.440 ----- -2.581 1.487 -0.404 RESID 6 (P): ----- -0.080 ----- 0.526 0.793 ----- RESID 7 (L): 1.270 0.103 ----- -1.085 -0.481 1.021 DATA CS_STAT_INFO N RMS: 1.706 ppm Count: 4 Average Difference: 0.982 +/- 1.611 ppm DATA CS_STAT_INFO HA RMS: 0.206 ppm Count: 5 Average Difference: -0.096 +/- 0.204 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: 1.378 ppm Count: 5 Average Difference: 0.956 +/- 1.110 ppm DATA CS_STAT_INFO CB RMS: 0.816 ppm Count: 5 Average Difference: -0.475 +/- 0.742 ppm DATA CS_STAT_INFO HN RMS: 0.611 ppm Count: 4 Average Difference: -0.311 +/- 0.608 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.800 113.800 119.880 -6.080 RESID 3 (T): HA 4.440 4.440 4.401 0.039 RESID 3 (T): CA 61.570 61.570 62.789 -1.219 RESID 3 (T): CB 69.820 69.820 69.428 0.392 RESID 3 (T): H 8.310 8.310 8.307 0.003 RESID 4 (T): N 116.300 116.300 120.149 -3.849 RESID 4 (T): HA 4.420 4.420 4.438 -0.018 RESID 4 (T): CA 61.530 61.530 61.492 0.038 RESID 4 (T): CB 69.950 69.950 69.928 0.022 RESID 4 (T): H 8.140 8.140 8.180 -0.040 RESID 5 (T): N 119.300 119.300 115.430 3.870 RESID 5 (T): HA 4.610 4.610 4.148 0.462 RESID 5 (T): CA 59.790 59.790 61.970 -2.180 RESID 5 (T): CB 69.830 69.830 67.807 2.023 RESID 5 (T): H 8.220 8.220 8.258 -0.038 RESID 6 (P): HA 4.400 4.400 4.489 -0.089 RESID 6 (P): CA 63.180 63.180 62.283 0.897 RESID 6 (P): CB 32.160 32.160 32.321 -0.161 RESID 7 (L): N 122.700 122.700 119.648 3.052 RESID 7 (L): HA 4.290 4.290 4.374 -0.084 RESID 7 (L): CA 55.250 55.250 54.992 0.258 RESID 7 (L): CB 42.190 42.190 42.285 -0.096 RESID 7 (L): H 8.310 8.310 8.185 0.125 N HA C CA CB H RESID 4 (T): -3.849 -0.018 ----- 0.038 0.022 -0.040 RESID 5 (T): 3.870 0.462 ----- -2.180 2.023 -0.038 RESID 6 (P): ----- -0.089 ----- 0.897 -0.161 ----- RESID 7 (L): 3.052 -0.084 ----- 0.258 -0.096 0.125 DATA CS_STAT_INFO N RMS: 4.361 ppm Count: 4 Average Difference: 0.752 +/- 4.960 ppm DATA CS_STAT_INFO HA RMS: 0.215 ppm Count: 5 Average Difference: -0.062 +/- 0.230 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: 1.193 ppm Count: 5 Average Difference: 0.441 +/- 1.239 ppm DATA CS_STAT_INFO CB RMS: 0.925 ppm Count: 5 Average Difference: -0.436 +/- 0.913 ppm DATA CS_STAT_INFO HN RMS: 0.068 ppm Count: 4 Average Difference: -0.013 +/- 0.078 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.800 113.800 117.692 -3.892 RESID 3 (T): HA 4.440 4.440 4.500 -0.060 RESID 3 (T): CA 61.570 61.570 62.004 -0.434 RESID 3 (T): CB 69.820 69.820 69.024 0.796 RESID 3 (T): H 8.310 8.310 8.266 0.044 RESID 4 (T): N 116.300 116.300 117.344 -1.044 RESID 4 (T): HA 4.420 4.420 4.322 0.098 RESID 4 (T): CA 61.530 61.530 61.711 -0.181 RESID 4 (T): CB 69.950 69.950 68.991 0.959 RESID 4 (T): H 8.140 8.140 8.700 -0.560 RESID 5 (T): N 119.300 119.300 116.636 2.664 RESID 5 (T): HA 4.610 4.610 4.026 0.584 RESID 5 (T): CA 59.790 59.790 63.281 -3.491 RESID 5 (T): CB 69.830 69.830 67.942 1.888 RESID 5 (T): H 8.220 8.220 7.654 0.566 RESID 6 (P): HA 4.400 4.400 4.634 -0.234 RESID 6 (P): CA 63.180 63.180 62.757 0.423 RESID 6 (P): CB 32.160 32.160 31.309 0.851 RESID 7 (L): N 122.700 122.700 120.003 2.697 RESID 7 (L): HA 4.290 4.290 3.989 0.301 RESID 7 (L): CA 55.250 55.250 57.535 -2.285 RESID 7 (L): CB 42.190 42.190 42.228 -0.039 RESID 7 (L): H 8.310 8.310 7.777 0.533 N HA C CA CB H RESID 4 (T): -1.044 0.098 ----- -0.181 0.959 -0.560 RESID 5 (T): 2.664 0.584 ----- -3.491 1.888 0.566 RESID 6 (P): ----- -0.234 ----- 0.423 0.851 ----- RESID 7 (L): 2.697 0.301 ----- -2.285 -0.039 0.533 DATA CS_STAT_INFO N RMS: 2.766 ppm Count: 4 Average Difference: -0.106 +/- 3.192 ppm DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 5 Average Difference: -0.138 +/- 0.318 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.887 ppm Count: 5 Average Difference: 1.194 +/- 1.634 ppm DATA CS_STAT_INFO CB RMS: 1.081 ppm Count: 5 Average Difference: -0.891 +/- 0.684 ppm DATA CS_STAT_INFO HN RMS: 0.479 ppm Count: 4 Average Difference: -0.146 +/- 0.527 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.800 113.800 116.115 -2.315 RESID 3 (T): HA 4.440 4.440 4.523 -0.083 RESID 3 (T): CA 61.570 61.570 61.768 -0.198 RESID 3 (T): CB 69.820 69.820 69.070 0.750 RESID 3 (T): H 8.310 8.310 8.376 -0.066 RESID 4 (T): N 116.300 116.300 117.354 -1.054 RESID 4 (T): HA 4.420 4.420 4.449 -0.029 RESID 4 (T): CA 61.530 61.530 62.067 -0.537 RESID 4 (T): CB 69.950 69.950 69.820 0.130 RESID 4 (T): H 8.140 8.140 8.099 0.041 RESID 5 (T): N 119.300 119.300 121.409 -2.109 RESID 5 (T): HA 4.610 4.610 4.685 -0.075 RESID 5 (T): CA 59.790 59.790 60.864 -1.074 RESID 5 (T): CB 69.830 69.830 69.330 0.500 RESID 5 (T): H 8.220 8.220 8.285 -0.065 RESID 6 (P): HA 4.400 4.400 4.543 -0.143 RESID 6 (P): CA 63.180 63.180 62.027 1.153 RESID 6 (P): CB 32.160 32.160 32.445 -0.285 RESID 7 (L): N 122.700 122.700 120.856 1.844 RESID 7 (L): HA 4.290 4.290 4.319 -0.029 RESID 7 (L): CA 55.250 55.250 55.682 -0.432 RESID 7 (L): CB 42.190 42.190 40.370 1.820 RESID 7 (L): H 8.310 8.310 8.283 0.027 N HA C CA CB H RESID 4 (T): -1.054 -0.029 ----- -0.537 0.130 0.041 RESID 5 (T): -2.109 -0.075 ----- -1.074 0.500 -0.065 RESID 6 (P): ----- -0.143 ----- 1.153 -0.285 ----- RESID 7 (L): 1.844 -0.029 ----- -0.432 1.820 0.027 DATA CS_STAT_INFO N RMS: 1.892 ppm Count: 4 Average Difference: 0.908 +/- 1.916 ppm DATA CS_STAT_INFO HA RMS: 0.083 ppm Count: 5 Average Difference: 0.072 +/- 0.047 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: 0.774 ppm Count: 5 Average Difference: 0.217 +/- 0.831 ppm DATA CS_STAT_INFO CB RMS: 0.919 ppm Count: 5 Average Difference: -0.583 +/- 0.794 ppm DATA CS_STAT_INFO HN RMS: 0.052 ppm Count: 4 Average Difference: 0.016 +/- 0.058 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.800 113.800 117.350 -3.550 RESID 3 (T): HA 4.440 4.440 4.356 0.084 RESID 3 (T): CA 61.570 61.570 62.581 -1.011 RESID 3 (T): CB 69.820 69.820 69.331 0.489 RESID 3 (T): H 8.310 8.310 8.480 -0.170 RESID 4 (T): N 116.300 116.300 117.210 -0.910 RESID 4 (T): HA 4.420 4.420 4.562 -0.142 RESID 4 (T): CA 61.530 61.530 62.150 -0.620 RESID 4 (T): CB 69.950 69.950 70.193 -0.243 RESID 4 (T): H 8.140 8.140 7.738 0.402 RESID 5 (T): N 119.300 119.300 119.987 -0.687 RESID 5 (T): HA 4.610 4.610 4.553 0.057 RESID 5 (T): CA 59.790 59.790 61.574 -1.784 RESID 5 (T): CB 69.830 69.830 70.076 -0.246 RESID 5 (T): H 8.220 8.220 8.178 0.042 RESID 6 (P): HA 4.400 4.400 4.558 -0.158 RESID 6 (P): CA 63.180 63.180 62.603 0.577 RESID 6 (P): CB 32.160 32.160 31.869 0.291 RESID 7 (L): N 122.700 122.700 125.600 -2.900 RESID 7 (L): HA 4.290 4.290 4.365 -0.075 RESID 7 (L): CA 55.250 55.250 54.912 0.338 RESID 7 (L): CB 42.190 42.190 42.556 -0.366 RESID 7 (L): H 8.310 8.310 8.293 0.017 N HA C CA CB H RESID 4 (T): -0.910 -0.142 ----- -0.620 -0.243 0.402 RESID 5 (T): -0.687 0.057 ----- -1.784 -0.246 0.042 RESID 6 (P): ----- -0.158 ----- 0.577 0.291 ----- RESID 7 (L): -2.900 -0.075 ----- 0.338 -0.366 0.017 DATA CS_STAT_INFO N RMS: 2.362 ppm Count: 4 Average Difference: 2.012 +/- 1.429 ppm DATA CS_STAT_INFO HA RMS: 0.111 ppm Count: 5 Average Difference: 0.047 +/- 0.112 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.004 ppm Count: 5 Average Difference: 0.500 +/- 0.973 ppm DATA CS_STAT_INFO CB RMS: 0.340 ppm Count: 5 Average Difference: 0.015 +/- 0.379 ppm DATA CS_STAT_INFO HN RMS: 0.220 ppm Count: 4 Average Difference: -0.073 +/- 0.239 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.800 113.800 113.414 0.386 RESID 3 (T): HA 4.440 4.440 4.828 -0.388 RESID 3 (T): CA 61.570 61.570 61.503 0.067 RESID 3 (T): CB 69.820 69.820 70.742 -0.922 RESID 3 (T): H 8.310 8.310 8.816 -0.506 RESID 4 (T): N 116.300 116.300 112.635 3.665 RESID 4 (T): HA 4.420 4.420 4.355 0.065 RESID 4 (T): CA 61.530 61.530 61.262 0.268 RESID 4 (T): CB 69.950 69.950 70.063 -0.113 RESID 4 (T): H 8.140 8.140 8.083 0.057 RESID 5 (T): N 119.300 119.300 110.931 8.369 RESID 5 (T): HA 4.610 4.610 4.065 0.545 RESID 5 (T): CA 59.790 59.790 61.884 -2.094 RESID 5 (T): CB 69.830 69.830 67.260 2.570 RESID 5 (T): H 8.220 8.220 8.275 -0.055 RESID 6 (P): HA 4.400 4.400 4.274 0.126 RESID 6 (P): CA 63.180 63.180 63.030 0.150 RESID 6 (P): CB 32.160 32.160 32.360 -0.200 RESID 7 (L): N 122.700 122.700 120.373 2.327 RESID 7 (L): HA 4.290 4.290 4.570 -0.280 RESID 7 (L): CA 55.250 55.250 54.304 0.946 RESID 7 (L): CB 42.190 42.190 42.299 -0.109 RESID 7 (L): H 8.310 8.310 8.245 0.065 N HA C CA CB H RESID 4 (T): 3.665 0.065 ----- 0.268 -0.113 0.057 RESID 5 (T): 8.369 0.545 ----- -2.094 2.570 -0.055 RESID 6 (P): ----- 0.126 ----- 0.150 -0.200 ----- RESID 7 (L): 2.327 -0.280 ----- 0.946 -0.109 0.065 DATA CS_STAT_INFO N RMS: 4.718 ppm Count: 4 Average Difference: -3.687 +/- 3.399 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 5 Average Difference: -0.013 +/- 0.369 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: 1.037 ppm Count: 5 Average Difference: 0.133 +/- 1.150 ppm DATA CS_STAT_INFO CB RMS: 1.226 ppm Count: 5 Average Difference: -0.245 +/- 1.343 ppm DATA CS_STAT_INFO HN RMS: 0.258 ppm Count: 4 Average Difference: 0.110 +/- 0.270 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.800 113.800 112.484 1.316 RESID 3 (T): HA 4.440 4.440 4.233 0.207 RESID 3 (T): CA 61.570 61.570 62.513 -0.943 RESID 3 (T): CB 69.820 69.820 69.239 0.581 RESID 3 (T): H 8.310 8.310 8.223 0.087 RESID 4 (T): N 116.300 116.300 117.649 -1.349 RESID 4 (T): HA 4.420 4.420 4.372 0.048 RESID 4 (T): CA 61.530 61.530 62.794 -1.264 RESID 4 (T): CB 69.950 69.950 69.441 0.509 RESID 4 (T): H 8.140 8.140 7.558 0.582 RESID 5 (T): N 119.300 119.300 118.088 1.212 RESID 5 (T): HA 4.610 4.610 4.123 0.487 RESID 5 (T): CA 59.790 59.790 62.092 -2.302 RESID 5 (T): CB 69.830 69.830 67.787 2.043 RESID 5 (T): H 8.220 8.220 8.443 -0.223 RESID 6 (P): HA 4.400 4.400 4.452 -0.052 RESID 6 (P): CA 63.180 63.180 62.578 0.602 RESID 6 (P): CB 32.160 32.160 31.685 0.475 RESID 7 (L): N 122.700 122.700 123.109 -0.409 RESID 7 (L): HA 4.290 4.290 3.943 0.347 RESID 7 (L): CA 55.250 55.250 55.627 -0.377 RESID 7 (L): CB 42.190 42.190 39.940 2.250 RESID 7 (L): H 8.310 8.310 8.643 -0.333 N HA C CA CB H RESID 4 (T): -1.349 0.048 ----- -1.264 0.509 0.582 RESID 5 (T): 1.212 0.487 ----- -2.302 2.043 -0.223 RESID 6 (P): ----- -0.052 ----- 0.602 0.475 ----- RESID 7 (L): -0.409 0.347 ----- -0.377 2.250 -0.333 DATA CS_STAT_INFO N RMS: 1.139 ppm Count: 4 Average Difference: -0.193 +/- 1.296 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 5 Average Difference: -0.207 +/- 0.218 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: 1.288 ppm Count: 5 Average Difference: 0.857 +/- 1.075 ppm DATA CS_STAT_INFO CB RMS: 1.418 ppm Count: 5 Average Difference: -1.172 +/- 0.894 ppm DATA CS_STAT_INFO HN RMS: 0.356 ppm Count: 4 Average Difference: -0.028 +/- 0.410 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.800 113.800 114.545 -0.745 RESID 3 (T): HA 4.440 4.440 4.486 -0.046 RESID 3 (T): CA 61.570 61.570 62.270 -0.700 RESID 3 (T): CB 69.820 69.820 70.459 -0.639 RESID 3 (T): H 8.310 8.310 8.172 0.138 RESID 4 (T): N 116.300 116.300 123.917 -7.617 RESID 4 (T): HA 4.420 4.420 4.481 -0.061 RESID 4 (T): CA 61.530 61.530 62.943 -1.413 RESID 4 (T): CB 69.950 69.950 68.694 1.256 RESID 4 (T): H 8.140 8.140 8.563 -0.423 RESID 5 (T): N 119.300 119.300 118.034 1.266 RESID 5 (T): HA 4.610 4.610 4.572 0.038 RESID 5 (T): CA 59.790 59.790 59.866 -0.076 RESID 5 (T): CB 69.830 69.830 69.317 0.513 RESID 5 (T): H 8.220 8.220 7.851 0.369 RESID 6 (P): HA 4.400 4.400 4.651 -0.251 RESID 6 (P): CA 63.180 63.180 62.754 0.426 RESID 6 (P): CB 32.160 32.160 32.246 -0.086 RESID 7 (L): N 122.700 122.700 124.970 -2.270 RESID 7 (L): HA 4.290 4.290 4.586 -0.296 RESID 7 (L): CA 55.250 55.250 54.425 0.825 RESID 7 (L): CB 42.190 42.190 42.797 -0.607 RESID 7 (L): H 8.310 8.310 8.349 -0.039 N HA C CA CB H RESID 4 (T): -7.617 -0.061 ----- -1.413 1.256 -0.423 RESID 5 (T): 1.266 0.038 ----- -0.076 0.513 0.369 RESID 6 (P): ----- -0.251 ----- 0.426 -0.086 ----- RESID 7 (L): -2.270 -0.296 ----- 0.825 -0.607 -0.039 DATA CS_STAT_INFO N RMS: 4.041 ppm Count: 4 Average Difference: 2.341 +/- 3.803 ppm DATA CS_STAT_INFO HA RMS: 0.178 ppm Count: 5 Average Difference: 0.123 +/- 0.143 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: 0.819 ppm Count: 5 Average Difference: 0.188 +/- 0.891 ppm DATA CS_STAT_INFO CB RMS: 0.724 ppm Count: 5 Average Difference: -0.087 +/- 0.804 ppm DATA CS_STAT_INFO HN RMS: 0.290 ppm Count: 4 Average Difference: -0.011 +/- 0.334 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.800 113.800 116.160 -2.360 RESID 3 (T): HA 4.440 4.440 4.404 0.036 RESID 3 (T): CA 61.570 61.570 62.505 -0.935 RESID 3 (T): CB 69.820 69.820 68.775 1.045 RESID 3 (T): H 8.310 8.310 8.090 0.220 RESID 4 (T): N 116.300 116.300 120.448 -4.148 RESID 4 (T): HA 4.420 4.420 4.610 -0.190 RESID 4 (T): CA 61.530 61.530 61.958 -0.428 RESID 4 (T): CB 69.950 69.950 69.243 0.707 RESID 4 (T): H 8.140 8.140 8.216 -0.076 RESID 5 (T): N 119.300 119.300 120.587 -1.287 RESID 5 (T): HA 4.610 4.610 4.588 0.022 RESID 5 (T): CA 59.790 59.790 59.646 0.144 RESID 5 (T): CB 69.830 69.830 69.735 0.095 RESID 5 (T): H 8.220 8.220 8.176 0.044 RESID 6 (P): HA 4.400 4.400 4.595 -0.195 RESID 6 (P): CA 63.180 63.180 63.304 -0.124 RESID 6 (P): CB 32.160 32.160 31.319 0.841 RESID 7 (L): N 122.700 122.700 125.632 -2.932 RESID 7 (L): HA 4.290 4.290 4.493 -0.203 RESID 7 (L): CA 55.250 55.250 55.709 -0.459 RESID 7 (L): CB 42.190 42.190 43.560 -1.370 RESID 7 (L): H 8.310 8.310 8.619 -0.309 N HA C CA CB H RESID 4 (T): -4.148 -0.190 ----- -0.428 0.707 -0.076 RESID 5 (T): -1.287 0.022 ----- 0.144 0.095 0.044 RESID 6 (P): ----- -0.195 ----- -0.124 0.841 ----- RESID 7 (L): -2.932 -0.203 ----- -0.459 -1.370 -0.309 DATA CS_STAT_INFO N RMS: 2.874 ppm Count: 4 Average Difference: 2.682 +/- 1.192 ppm DATA CS_STAT_INFO HA RMS: 0.153 ppm Count: 5 Average Difference: 0.106 +/- 0.123 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: 0.511 ppm Count: 5 Average Difference: 0.360 +/- 0.405 ppm DATA CS_STAT_INFO CB RMS: 0.915 ppm Count: 5 Average Difference: -0.264 +/- 0.980 ppm DATA CS_STAT_INFO HN RMS: 0.194 ppm Count: 4 Average Difference: 0.030 +/- 0.222 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.800 113.800 111.129 2.671 RESID 3 (T): HA 4.440 4.440 4.649 -0.209 RESID 3 (T): CA 61.570 61.570 62.377 -0.807 RESID 3 (T): CB 69.820 69.820 70.316 -0.496 RESID 3 (T): H 8.310 8.310 8.204 0.106 RESID 4 (T): N 116.300 116.300 115.711 0.589 RESID 4 (T): HA 4.420 4.420 4.756 -0.336 RESID 4 (T): CA 61.530 61.530 61.505 0.025 RESID 4 (T): CB 69.950 69.950 71.234 -1.284 RESID 4 (T): H 8.140 8.140 8.448 -0.308 RESID 5 (T): N 119.300 119.300 113.856 5.444 RESID 5 (T): HA 4.610 4.610 4.745 -0.135 RESID 5 (T): CA 59.790 59.790 60.207 -0.417 RESID 5 (T): CB 69.830 69.830 69.415 0.415 RESID 5 (T): H 8.220 8.220 7.973 0.247 RESID 6 (P): HA 4.400 4.400 4.774 -0.374 RESID 6 (P): CA 63.180 63.180 62.770 0.410 RESID 6 (P): CB 32.160 32.160 32.132 0.028 RESID 7 (L): N 122.700 122.700 120.323 2.377 RESID 7 (L): HA 4.290 4.290 4.666 -0.376 RESID 7 (L): CA 55.250 55.250 54.471 0.779 RESID 7 (L): CB 42.190 42.190 44.116 -1.926 RESID 7 (L): H 8.310 8.310 8.578 -0.268 N HA C CA CB H RESID 4 (T): 0.589 -0.336 ----- 0.025 -1.284 -0.308 RESID 5 (T): 5.444 -0.135 ----- -0.417 0.415 0.247 RESID 6 (P): ----- -0.374 ----- 0.410 0.028 ----- RESID 7 (L): 2.377 -0.376 ----- 0.779 -1.926 -0.268 DATA CS_STAT_INFO N RMS: 3.270 ppm Count: 4 Average Difference: -2.770 +/- 2.006 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 5 Average Difference: 0.286 +/- 0.108 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.566 ppm Count: 5 Average Difference: 0.002 +/- 0.633 ppm DATA CS_STAT_INFO CB RMS: 1.075 ppm Count: 5 Average Difference: 0.653 +/- 0.955 ppm DATA CS_STAT_INFO HN RMS: 0.245 ppm Count: 4 Average Difference: 0.056 +/- 0.275 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.800 113.800 113.187 0.613 RESID 3 (T): HA 4.440 4.440 4.378 0.062 RESID 3 (T): CA 61.570 61.570 62.686 -1.116 RESID 3 (T): CB 69.820 69.820 69.722 0.098 RESID 3 (T): H 8.310 8.310 7.799 0.511 RESID 4 (T): N 116.300 116.300 117.573 -1.273 RESID 4 (T): HA 4.420 4.420 4.425 -0.005 RESID 4 (T): CA 61.530 61.530 62.453 -0.923 RESID 4 (T): CB 69.950 69.950 69.814 0.136 RESID 4 (T): H 8.140 8.140 7.780 0.360 RESID 5 (T): N 119.300 119.300 117.373 1.927 RESID 5 (T): HA 4.610 4.610 4.524 0.086 RESID 5 (T): CA 59.790 59.790 60.549 -0.759 RESID 5 (T): CB 69.830 69.830 68.557 1.273 RESID 5 (T): H 8.220 8.220 8.247 -0.027 RESID 6 (P): HA 4.400 4.400 4.653 -0.253 RESID 6 (P): CA 63.180 63.180 62.705 0.475 RESID 6 (P): CB 32.160 32.160 32.423 -0.263 RESID 7 (L): N 122.700 122.700 124.095 -1.395 RESID 7 (L): HA 4.290 4.290 4.202 0.088 RESID 7 (L): CA 55.250 55.250 56.047 -0.797 RESID 7 (L): CB 42.190 42.190 42.327 -0.137 RESID 7 (L): H 8.310 8.310 8.586 -0.276 N HA C CA CB H RESID 4 (T): -1.273 -0.005 ----- -0.923 0.136 0.360 RESID 5 (T): 1.927 0.086 ----- -0.759 1.273 -0.027 RESID 6 (P): ----- -0.253 ----- 0.475 -0.263 ----- RESID 7 (L): -1.395 0.088 ----- -0.797 -0.137 -0.276 DATA CS_STAT_INFO N RMS: 1.383 ppm Count: 4 Average Difference: 0.032 +/- 1.597 ppm DATA CS_STAT_INFO HA RMS: 0.129 ppm Count: 5 Average Difference: 0.004 +/- 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: 0.841 ppm Count: 5 Average Difference: 0.624 +/- 0.630 ppm DATA CS_STAT_INFO CB RMS: 0.589 ppm Count: 5 Average Difference: -0.221 +/- 0.611 ppm DATA CS_STAT_INFO HN RMS: 0.342 ppm Count: 4 Average Difference: -0.142 +/- 0.359 ppm ############################################################################ For conformer 22: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.800 113.800 114.318 -0.518 RESID 3 (T): HA 4.440 4.440 4.522 -0.082 RESID 3 (T): CA 61.570 61.570 61.224 0.346 RESID 3 (T): CB 69.820 69.820 69.858 -0.038 RESID 3 (T): H 8.310 8.310 8.001 0.309 RESID 4 (T): N 116.300 116.300 112.096 4.204 RESID 4 (T): HA 4.420 4.420 4.498 -0.078 RESID 4 (T): CA 61.530 61.530 62.003 -0.473 RESID 4 (T): CB 69.950 69.950 69.508 0.441 RESID 4 (T): H 8.140 8.140 7.982 0.158 RESID 5 (T): N 119.300 119.300 114.907 4.393 RESID 5 (T): HA 4.610 4.610 4.036 0.574 RESID 5 (T): CA 59.790 59.790 62.445 -2.655 RESID 5 (T): CB 69.830 69.830 67.803 2.027 RESID 5 (T): H 8.220 8.220 7.995 0.225 RESID 6 (P): HA 4.400 4.400 4.288 0.112 RESID 6 (P): CA 63.180 63.180 63.028 0.152 RESID 6 (P): CB 32.160 32.160 32.249 -0.089 RESID 7 (L): N 122.700 122.700 115.643 7.057 RESID 7 (L): HA 4.290 4.290 4.561 -0.271 RESID 7 (L): CA 55.250 55.250 54.490 0.760 RESID 7 (L): CB 42.190 42.190 41.466 0.724 RESID 7 (L): H 8.310 8.310 8.306 0.004 N HA C CA CB H RESID 4 (T): 4.204 -0.078 ----- -0.473 0.441 0.158 RESID 5 (T): 4.393 0.574 ----- -2.655 2.027 0.225 RESID 6 (P): ----- 0.112 ----- 0.152 -0.089 ----- RESID 7 (L): 7.057 -0.271 ----- 0.760 0.724 0.004 DATA CS_STAT_INFO N RMS: 4.665 ppm Count: 4 Average Difference: -3.784 +/- 3.150 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 5 Average Difference: -0.051 +/- 0.322 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.264 ppm Count: 5 Average Difference: 0.374 +/- 1.350 ppm DATA CS_STAT_INFO CB RMS: 0.984 ppm Count: 5 Average Difference: -0.613 +/- 0.860 ppm DATA CS_STAT_INFO HN RMS: 0.206 ppm Count: 4 Average Difference: -0.174 +/- 0.129 ppm ############################################################################ For conformer 23: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.800 113.800 113.469 0.331 RESID 3 (T): HA 4.440 4.440 4.499 -0.059 RESID 3 (T): CA 61.570 61.570 62.253 -0.683 RESID 3 (T): CB 69.820 69.820 69.492 0.328 RESID 3 (T): H 8.310 8.310 8.231 0.079 RESID 4 (T): N 116.300 116.300 121.717 -5.417 RESID 4 (T): HA 4.420 4.420 4.476 -0.056 RESID 4 (T): CA 61.530 61.530 61.465 0.065 RESID 4 (T): CB 69.950 69.950 68.239 1.711 RESID 4 (T): H 8.140 8.140 8.417 -0.277 RESID 5 (T): N 119.300 119.300 119.304 -0.004 RESID 5 (T): HA 4.610 4.610 4.627 -0.017 RESID 5 (T): CA 59.790 59.790 59.419 0.371 RESID 5 (T): CB 69.830 69.830 68.823 1.008 RESID 5 (T): H 8.220 8.220 7.549 0.671 RESID 6 (P): HA 4.400 4.400 4.357 0.043 RESID 6 (P): CA 63.180 63.180 63.691 -0.511 RESID 6 (P): CB 32.160 32.160 31.804 0.356 RESID 7 (L): N 122.700 122.700 122.516 0.184 RESID 7 (L): HA 4.290 4.290 3.897 0.393 RESID 7 (L): CA 55.250 55.250 57.470 -2.220 RESID 7 (L): CB 42.190 42.190 41.446 0.744 RESID 7 (L): H 8.310 8.310 8.507 -0.197 N HA C CA CB H RESID 4 (T): -5.417 -0.056 ----- 0.065 1.711 -0.277 RESID 5 (T): -0.004 -0.017 ----- 0.371 1.008 0.671 RESID 6 (P): ----- 0.043 ----- -0.511 0.356 ----- RESID 7 (L): 0.184 0.393 ----- -2.220 0.744 -0.197 DATA CS_STAT_INFO N RMS: 2.715 ppm Count: 4 Average Difference: 1.226 +/- 2.797 ppm DATA CS_STAT_INFO HA RMS: 0.181 ppm Count: 5 Average Difference: -0.061 +/- 0.190 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: 1.077 ppm Count: 5 Average Difference: 0.596 +/- 1.003 ppm DATA CS_STAT_INFO CB RMS: 0.973 ppm Count: 5 Average Difference: -0.829 +/- 0.568 ppm DATA CS_STAT_INFO HN RMS: 0.378 ppm Count: 4 Average Difference: -0.069 +/- 0.429 ppm ############################################################################ For conformer 24: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.800 113.800 115.418 -1.618 RESID 3 (T): HA 4.440 4.440 4.221 0.219 RESID 3 (T): CA 61.570 61.570 63.117 -1.547 RESID 3 (T): CB 69.820 69.820 68.717 1.103 RESID 3 (T): H 8.310 8.310 8.204 0.106 RESID 4 (T): N 116.300 116.300 116.149 0.151 RESID 4 (T): HA 4.420 4.420 4.482 -0.062 RESID 4 (T): CA 61.530 61.530 61.706 -0.176 RESID 4 (T): CB 69.950 69.950 69.905 0.045 RESID 4 (T): H 8.140 8.140 7.816 0.324 RESID 5 (T): N 119.300 119.300 116.257 3.043 RESID 5 (T): HA 4.610 4.610 4.508 0.102 RESID 5 (T): CA 59.790 59.790 59.211 0.579 RESID 5 (T): CB 69.830 69.830 69.508 0.322 RESID 5 (T): H 8.220 8.220 8.158 0.062 RESID 6 (P): HA 4.400 4.400 4.477 -0.077 RESID 6 (P): CA 63.180 63.180 62.817 0.363 RESID 6 (P): CB 32.160 32.160 31.004 1.156 RESID 7 (L): N 122.700 122.700 124.796 -2.096 RESID 7 (L): HA 4.290 4.290 3.972 0.318 RESID 7 (L): CA 55.250 55.250 55.740 -0.490 RESID 7 (L): CB 42.190 42.190 41.404 0.786 RESID 7 (L): H 8.310 8.310 8.506 -0.196 N HA C CA CB H RESID 4 (T): 0.151 -0.062 ----- -0.176 0.045 0.324 RESID 5 (T): 3.043 0.102 ----- 0.579 0.322 0.062 RESID 6 (P): ----- -0.077 ----- 0.363 1.156 ----- RESID 7 (L): -2.096 0.318 ----- -0.490 0.786 -0.196 DATA CS_STAT_INFO N RMS: 2.018 ppm Count: 4 Average Difference: 0.130 +/- 2.326 ppm DATA CS_STAT_INFO HA RMS: 0.184 ppm Count: 5 Average Difference: -0.100 +/- 0.172 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.791 ppm Count: 5 Average Difference: 0.254 +/- 0.838 ppm DATA CS_STAT_INFO CB RMS: 0.810 ppm Count: 5 Average Difference: -0.682 +/- 0.487 ppm DATA CS_STAT_INFO HN RMS: 0.199 ppm Count: 4 Average Difference: -0.074 +/- 0.213 ppm ############################################################################ For conformer 25: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.800 113.800 113.486 0.314 RESID 3 (T): HA 4.440 4.440 4.370 0.070 RESID 3 (T): CA 61.570 61.570 62.348 -0.778 RESID 3 (T): CB 69.820 69.820 68.659 1.161 RESID 3 (T): H 8.310 8.310 8.058 0.252 RESID 4 (T): N 116.300 116.300 119.558 -3.258 RESID 4 (T): HA 4.420 4.420 4.405 0.015 RESID 4 (T): CA 61.530 61.530 62.125 -0.595 RESID 4 (T): CB 69.950 69.950 67.076 2.874 RESID 4 (T): H 8.140 8.140 8.126 0.014 RESID 5 (T): N 119.300 119.300 115.839 3.461 RESID 5 (T): HA 4.610 4.610 4.034 0.576 RESID 5 (T): CA 59.790 59.790 61.995 -2.205 RESID 5 (T): CB 69.830 69.830 68.036 1.794 RESID 5 (T): H 8.220 8.220 7.946 0.274 RESID 6 (P): HA 4.400 4.400 4.471 -0.071 RESID 6 (P): CA 63.180 63.180 62.752 0.428 RESID 6 (P): CB 32.160 32.160 31.308 0.852 RESID 7 (L): N 122.700 122.700 124.393 -1.693 RESID 7 (L): HA 4.290 4.290 4.022 0.268 RESID 7 (L): CA 55.250 55.250 55.454 -0.204 RESID 7 (L): CB 42.190 42.190 42.759 -0.569 RESID 7 (L): H 8.310 8.310 8.201 0.109 N HA C CA CB H RESID 4 (T): -3.258 0.015 ----- -0.595 2.874 0.014 RESID 5 (T): 3.461 0.576 ----- -2.205 1.794 0.274 RESID 6 (P): ----- -0.071 ----- 0.428 0.852 ----- RESID 7 (L): -1.693 0.268 ----- -0.204 -0.569 0.109 DATA CS_STAT_INFO N RMS: 2.528 ppm Count: 4 Average Difference: 0.294 +/- 2.899 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 5 Average Difference: -0.172 +/- 0.258 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: 1.100 ppm Count: 5 Average Difference: 0.671 +/- 0.974 ppm DATA CS_STAT_INFO CB RMS: 1.666 ppm Count: 5 Average Difference: -1.222 +/- 1.265 ppm DATA CS_STAT_INFO HN RMS: 0.194 ppm Count: 4 Average Difference: -0.162 +/- 0.123 ppm ############################################################################ For conformer 26: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.800 113.800 117.739 -3.939 RESID 3 (T): HA 4.440 4.440 4.299 0.141 RESID 3 (T): CA 61.570 61.570 62.478 -0.908 RESID 3 (T): CB 69.820 69.820 69.644 0.176 RESID 3 (T): H 8.310 8.310 8.133 0.177 RESID 4 (T): N 116.300 116.300 115.727 0.573 RESID 4 (T): HA 4.420 4.420 4.444 -0.024 RESID 4 (T): CA 61.530 61.530 61.342 0.188 RESID 4 (T): CB 69.950 69.950 69.474 0.476 RESID 4 (T): H 8.140 8.140 8.242 -0.102 RESID 5 (T): N 119.300 119.300 113.601 5.699 RESID 5 (T): HA 4.610 4.610 4.488 0.122 RESID 5 (T): CA 59.790 59.790 61.808 -2.018 RESID 5 (T): CB 69.830 69.830 68.702 1.128 RESID 5 (T): H 8.220 8.220 8.481 -0.261 RESID 6 (P): HA 4.400 4.400 4.659 -0.259 RESID 6 (P): CA 63.180 63.180 62.742 0.438 RESID 6 (P): CB 32.160 32.160 32.464 -0.304 RESID 7 (L): N 122.700 122.700 115.712 6.988 RESID 7 (L): HA 4.290 4.290 4.709 -0.419 RESID 7 (L): CA 55.250 55.250 54.797 0.453 RESID 7 (L): CB 42.190 42.190 42.627 -0.437 RESID 7 (L): H 8.310 8.310 8.073 0.237 N HA C CA CB H RESID 4 (T): 0.573 -0.024 ----- 0.188 0.476 -0.102 RESID 5 (T): 5.699 0.122 ----- -2.018 1.128 -0.261 RESID 6 (P): ----- -0.259 ----- 0.438 -0.304 ----- RESID 7 (L): 6.988 -0.419 ----- 0.453 -0.437 0.237 DATA CS_STAT_INFO N RMS: 4.928 ppm Count: 4 Average Difference: -2.330 +/- 5.014 ppm DATA CS_STAT_INFO HA RMS: 0.236 ppm Count: 5 Average Difference: 0.088 +/- 0.245 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: 1.032 ppm Count: 5 Average Difference: 0.369 +/- 1.078 ppm DATA CS_STAT_INFO CB RMS: 0.602 ppm Count: 5 Average Difference: -0.208 +/- 0.632 ppm DATA CS_STAT_INFO HN RMS: 0.204 ppm Count: 4 Average Difference: -0.013 +/- 0.235 ppm ############################################################################ For conformer 27: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.800 113.800 114.574 -0.774 RESID 3 (T): HA 4.440 4.440 4.058 0.382 RESID 3 (T): CA 61.570 61.570 62.728 -1.158 RESID 3 (T): CB 69.820 69.820 68.578 1.242 RESID 3 (T): H 8.310 8.310 8.226 0.084 RESID 4 (T): N 116.300 116.300 118.946 -2.646 RESID 4 (T): HA 4.420 4.420 4.506 -0.086 RESID 4 (T): CA 61.530 61.530 62.443 -0.913 RESID 4 (T): CB 69.950 69.950 70.147 -0.197 RESID 4 (T): H 8.140 8.140 8.123 0.017 RESID 5 (T): N 119.300 119.300 120.441 -1.141 RESID 5 (T): HA 4.610 4.610 4.601 0.009 RESID 5 (T): CA 59.790 59.790 61.251 -1.461 RESID 5 (T): CB 69.830 69.830 69.544 0.286 RESID 5 (T): H 8.220 8.220 8.217 0.003 RESID 6 (P): HA 4.400 4.400 4.653 -0.253 RESID 6 (P): CA 63.180 63.180 62.571 0.609 RESID 6 (P): CB 32.160 32.160 32.463 -0.303 RESID 7 (L): N 122.700 122.700 122.401 0.299 RESID 7 (L): HA 4.290 4.290 4.596 -0.306 RESID 7 (L): CA 55.250 55.250 55.213 0.037 RESID 7 (L): CB 42.190 42.190 42.476 -0.286 RESID 7 (L): H 8.310 8.310 8.417 -0.107 N HA C CA CB H RESID 4 (T): -2.646 -0.086 ----- -0.913 -0.197 0.017 RESID 5 (T): -1.141 0.009 ----- -1.461 0.286 0.003 RESID 6 (P): ----- -0.253 ----- 0.609 -0.303 ----- RESID 7 (L): 0.299 -0.306 ----- 0.037 -0.286 -0.107 DATA CS_STAT_INFO N RMS: 1.499 ppm Count: 4 Average Difference: 1.065 +/- 1.218 ppm DATA CS_STAT_INFO HA RMS: 0.250 ppm Count: 5 Average Difference: 0.051 +/- 0.273 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: 0.968 ppm Count: 5 Average Difference: 0.577 +/- 0.868 ppm DATA CS_STAT_INFO CB RMS: 0.606 ppm Count: 5 Average Difference: -0.148 +/- 0.657 ppm DATA CS_STAT_INFO HN RMS: 0.069 ppm Count: 4 Average Difference: 0.001 +/- 0.079 ppm ############################################################################ For conformer 28: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.800 113.800 117.702 -3.902 RESID 3 (T): HA 4.440 4.440 4.515 -0.075 RESID 3 (T): CA 61.570 61.570 62.976 -1.406 RESID 3 (T): CB 69.820 69.820 69.747 0.073 RESID 3 (T): H 8.310 8.310 8.261 0.049 RESID 4 (T): N 116.300 116.300 117.717 -1.417 RESID 4 (T): HA 4.420 4.420 4.474 -0.054 RESID 4 (T): CA 61.530 61.530 61.631 -0.101 RESID 4 (T): CB 69.950 69.950 69.176 0.774 RESID 4 (T): H 8.140 8.140 8.038 0.102 RESID 5 (T): N 119.300 119.300 115.784 3.516 RESID 5 (T): HA 4.610 4.610 4.703 -0.093 RESID 5 (T): CA 59.790 59.790 60.422 -0.632 RESID 5 (T): CB 69.830 69.830 69.192 0.638 RESID 5 (T): H 8.220 8.220 7.603 0.617 RESID 6 (P): HA 4.400 4.400 4.562 -0.162 RESID 6 (P): CA 63.180 63.180 62.437 0.743 RESID 6 (P): CB 32.160 32.160 32.193 -0.033 RESID 7 (L): N 122.700 122.700 121.367 1.333 RESID 7 (L): HA 4.290 4.290 4.560 -0.270 RESID 7 (L): CA 55.250 55.250 54.351 0.899 RESID 7 (L): CB 42.190 42.190 42.153 0.037 RESID 7 (L): H 8.310 8.310 8.415 -0.105 N HA C CA CB H RESID 4 (T): -1.417 -0.054 ----- -0.101 0.774 0.102 RESID 5 (T): 3.516 -0.093 ----- -0.632 0.638 0.617 RESID 6 (P): ----- -0.162 ----- 0.743 -0.033 ----- RESID 7 (L): 1.333 -0.270 ----- 0.899 0.037 -0.105 DATA CS_STAT_INFO N RMS: 2.801 ppm Count: 4 Average Difference: 0.117 +/- 3.231 ppm DATA CS_STAT_INFO HA RMS: 0.152 ppm Count: 5 Average Difference: 0.131 +/- 0.088 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: 0.866 ppm Count: 5 Average Difference: 0.099 +/- 0.961 ppm DATA CS_STAT_INFO CB RMS: 0.450 ppm Count: 5 Average Difference: -0.298 +/- 0.378 ppm DATA CS_STAT_INFO HN RMS: 0.318 ppm Count: 4 Average Difference: -0.166 +/- 0.313 ppm ############################################################################ For conformer 29: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.800 113.800 115.008 -1.208 RESID 3 (T): HA 4.440 4.440 4.323 0.117 RESID 3 (T): CA 61.570 61.570 61.987 -0.417 RESID 3 (T): CB 69.820 69.820 69.878 -0.058 RESID 3 (T): H 8.310 8.310 8.228 0.082 RESID 4 (T): N 116.300 116.300 120.703 -4.403 RESID 4 (T): HA 4.420 4.420 4.443 -0.023 RESID 4 (T): CA 61.530 61.530 62.384 -0.854 RESID 4 (T): CB 69.950 69.950 69.170 0.780 RESID 4 (T): H 8.140 8.140 8.325 -0.185 RESID 5 (T): N 119.300 119.300 122.309 -3.009 RESID 5 (T): HA 4.610 4.610 4.670 -0.060 RESID 5 (T): CA 59.790 59.790 60.619 -0.829 RESID 5 (T): CB 69.830 69.830 68.734 1.095 RESID 5 (T): H 8.220 8.220 8.175 0.045 RESID 6 (P): HA 4.400 4.400 4.583 -0.183 RESID 6 (P): CA 63.180 63.180 62.205 0.975 RESID 6 (P): CB 32.160 32.160 32.184 -0.024 RESID 7 (L): N 122.700 122.700 122.928 -0.228 RESID 7 (L): HA 4.290 4.290 4.506 -0.216 RESID 7 (L): CA 55.250 55.250 54.186 1.064 RESID 7 (L): CB 42.190 42.190 40.283 1.907 RESID 7 (L): H 8.310 8.310 8.275 0.035 N HA C CA CB H RESID 4 (T): -4.403 -0.023 ----- -0.854 0.780 -0.185 RESID 5 (T): -3.009 -0.060 ----- -0.829 1.095 0.045 RESID 6 (P): ----- -0.183 ----- 0.975 -0.024 ----- RESID 7 (L): -0.228 -0.216 ----- 1.064 1.907 0.035 DATA CS_STAT_INFO N RMS: 2.736 ppm Count: 4 Average Difference: 2.212 +/- 1.860 ppm DATA CS_STAT_INFO HA RMS: 0.140 ppm Count: 5 Average Difference: 0.073 +/- 0.133 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: 0.857 ppm Count: 5 Average Difference: 0.012 +/- 0.958 ppm DATA CS_STAT_INFO CB RMS: 1.044 ppm Count: 5 Average Difference: -0.740 +/- 0.823 ppm DATA CS_STAT_INFO HN RMS: 0.105 ppm Count: 4 Average Difference: 0.006 +/- 0.121 ppm ############################################################################ For conformer 30: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.800 113.800 117.386 -3.586 RESID 3 (T): HA 4.440 4.440 4.488 -0.048 RESID 3 (T): CA 61.570 61.570 61.254 0.316 RESID 3 (T): CB 69.820 69.820 69.043 0.777 RESID 3 (T): H 8.310 8.310 8.014 0.296 RESID 4 (T): N 116.300 116.300 123.606 -7.306 RESID 4 (T): HA 4.420 4.420 4.413 0.007 RESID 4 (T): CA 61.530 61.530 60.519 1.012 RESID 4 (T): CB 69.950 69.950 68.004 1.946 RESID 4 (T): H 8.140 8.140 8.598 -0.458 RESID 5 (T): N 119.300 119.300 117.283 2.017 RESID 5 (T): HA 4.610 4.610 4.090 0.520 RESID 5 (T): CA 59.790 59.790 62.314 -2.524 RESID 5 (T): CB 69.830 69.830 67.595 2.235 RESID 5 (T): H 8.220 8.220 7.710 0.510 RESID 6 (P): HA 4.400 4.400 4.556 -0.156 RESID 6 (P): CA 63.180 63.180 62.545 0.635 RESID 6 (P): CB 32.160 32.160 32.274 -0.114 RESID 7 (L): N 122.700 122.700 123.202 -0.502 RESID 7 (L): HA 4.290 4.290 4.306 -0.016 RESID 7 (L): CA 55.250 55.250 56.414 -1.164 RESID 7 (L): CB 42.190 42.190 42.336 -0.146 RESID 7 (L): H 8.310 8.310 8.352 -0.042 N HA C CA CB H RESID 4 (T): -7.306 0.007 ----- 1.012 1.946 -0.458 RESID 5 (T): 2.017 0.520 ----- -2.524 2.235 0.510 RESID 6 (P): ----- -0.156 ----- 0.635 -0.114 ----- RESID 7 (L): -0.502 -0.016 ----- -1.164 -0.146 -0.042 DATA CS_STAT_INFO N RMS: 4.200 ppm Count: 4 Average Difference: 2.344 +/- 4.024 ppm DATA CS_STAT_INFO HA RMS: 0.244 ppm Count: 5 Average Difference: -0.061 +/- 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: 1.360 ppm Count: 5 Average Difference: 0.345 +/- 1.471 ppm DATA CS_STAT_INFO CB RMS: 1.373 ppm Count: 5 Average Difference: -0.939 +/- 1.119 ppm DATA CS_STAT_INFO HN RMS: 0.374 ppm Count: 4 Average Difference: -0.077 +/- 0.423 ppm ############################################################################ For conformer 31: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.800 113.800 113.876 -0.076 RESID 3 (T): HA 4.440 4.440 4.302 0.138 RESID 3 (T): CA 61.570 61.570 63.068 -1.498 RESID 3 (T): CB 69.820 69.820 69.341 0.479 RESID 3 (T): H 8.310 8.310 8.124 0.186 RESID 4 (T): N 116.300 116.300 115.276 1.024 RESID 4 (T): HA 4.420 4.420 4.562 -0.142 RESID 4 (T): CA 61.530 61.530 61.110 0.420 RESID 4 (T): CB 69.950 69.950 69.650 0.300 RESID 4 (T): H 8.140 8.140 7.588 0.552 RESID 5 (T): N 119.300 119.300 114.589 4.711 RESID 5 (T): HA 4.610 4.610 4.601 0.009 RESID 5 (T): CA 59.790 59.790 60.058 -0.268 RESID 5 (T): CB 69.830 69.830 69.392 0.438 RESID 5 (T): H 8.220 8.220 8.040 0.180 RESID 6 (P): HA 4.400 4.400 4.493 -0.093 RESID 6 (P): CA 63.180 63.180 62.705 0.475 RESID 6 (P): CB 32.160 32.160 30.989 1.171 RESID 7 (L): N 122.700 122.700 126.029 -3.329 RESID 7 (L): HA 4.290 4.290 3.953 0.337 RESID 7 (L): CA 55.250 55.250 55.704 -0.454 RESID 7 (L): CB 42.190 42.190 41.212 0.978 RESID 7 (L): H 8.310 8.310 8.525 -0.215 N HA C CA CB H RESID 4 (T): 1.024 -0.142 ----- 0.420 0.300 0.552 RESID 5 (T): 4.711 0.009 ----- -0.268 0.438 0.180 RESID 6 (P): ----- -0.093 ----- 0.475 1.171 ----- RESID 7 (L): -3.329 0.337 ----- -0.454 0.978 -0.215 DATA CS_STAT_INFO N RMS: 2.930 ppm Count: 4 Average Difference: -0.583 +/- 3.315 ppm DATA CS_STAT_INFO HA RMS: 0.180 ppm Count: 5 Average Difference: -0.050 +/- 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: 0.765 ppm Count: 5 Average Difference: 0.265 +/- 0.802 ppm DATA CS_STAT_INFO CB RMS: 0.753 ppm Count: 5 Average Difference: -0.673 +/- 0.378 ppm DATA CS_STAT_INFO HN RMS: 0.323 ppm Count: 4 Average Difference: -0.176 +/- 0.313 ppm ############################################################################ For conformer 32: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.800 113.800 117.451 -3.651 RESID 3 (T): HA 4.440 4.440 4.578 -0.138 RESID 3 (T): CA 61.570 61.570 62.596 -1.026 RESID 3 (T): CB 69.820 69.820 69.914 -0.094 RESID 3 (T): H 8.310 8.310 8.185 0.125 RESID 4 (T): N 116.300 116.300 119.172 -2.872 RESID 4 (T): HA 4.420 4.420 4.492 -0.072 RESID 4 (T): CA 61.530 61.530 61.418 0.112 RESID 4 (T): CB 69.950 69.950 69.630 0.320 RESID 4 (T): H 8.140 8.140 8.323 -0.183 RESID 5 (T): N 119.300 119.300 116.798 2.502 RESID 5 (T): HA 4.610 4.610 4.705 -0.095 RESID 5 (T): CA 59.790 59.790 60.755 -0.965 RESID 5 (T): CB 69.830 69.830 69.112 0.718 RESID 5 (T): H 8.220 8.220 7.654 0.566 RESID 6 (P): HA 4.400 4.400 4.694 -0.294 RESID 6 (P): CA 63.180 63.180 62.642 0.538 RESID 6 (P): CB 32.160 32.160 32.239 -0.079 RESID 7 (L): N 122.700 122.700 119.492 3.208 RESID 7 (L): HA 4.290 4.290 4.570 -0.280 RESID 7 (L): CA 55.250 55.250 54.632 0.619 RESID 7 (L): CB 42.190 42.190 42.392 -0.202 RESID 7 (L): H 8.310 8.310 8.607 -0.297 N HA C CA CB H RESID 4 (T): -2.872 -0.072 ----- 0.112 0.320 -0.183 RESID 5 (T): 2.502 -0.095 ----- -0.965 0.718 0.566 RESID 6 (P): ----- -0.294 ----- 0.538 -0.079 ----- RESID 7 (L): 3.208 -0.280 ----- 0.619 -0.202 -0.297 DATA CS_STAT_INFO N RMS: 3.087 ppm Count: 4 Average Difference: 0.203 +/- 3.557 ppm DATA CS_STAT_INFO HA RMS: 0.199 ppm Count: 5 Average Difference: 0.176 +/- 0.104 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.731 ppm Count: 5 Average Difference: 0.144 +/- 0.801 ppm DATA CS_STAT_INFO CB RMS: 0.367 ppm Count: 5 Average Difference: -0.133 +/- 0.383 ppm DATA CS_STAT_INFO HN RMS: 0.338 ppm Count: 4 Average Difference: -0.053 +/- 0.386 ppm ############################################################################ For conformer 33: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.800 113.800 114.920 -1.120 RESID 3 (T): HA 4.440 4.440 4.551 -0.111 RESID 3 (T): CA 61.570 61.570 62.043 -0.473 RESID 3 (T): CB 69.820 69.820 69.985 -0.165 RESID 3 (T): H 8.310 8.310 8.194 0.116 RESID 4 (T): N 116.300 116.300 119.111 -2.811 RESID 4 (T): HA 4.420 4.420 4.413 0.007 RESID 4 (T): CA 61.530 61.530 61.397 0.133 RESID 4 (T): CB 69.950 69.950 69.737 0.213 RESID 4 (T): H 8.140 8.140 8.454 -0.314 RESID 5 (T): N 119.300 119.300 116.403 2.897 RESID 5 (T): HA 4.610 4.610 4.488 0.122 RESID 5 (T): CA 59.790 59.790 60.271 -0.481 RESID 5 (T): CB 69.830 69.830 69.469 0.361 RESID 5 (T): H 8.220 8.220 8.216 0.004 RESID 6 (P): HA 4.400 4.400 4.460 -0.060 RESID 6 (P): CA 63.180 63.180 63.135 0.045 RESID 6 (P): CB 32.160 32.160 32.080 0.080 RESID 7 (L): N 122.700 122.700 118.772 3.928 RESID 7 (L): HA 4.290 4.290 4.406 -0.116 RESID 7 (L): CA 55.250 55.250 54.778 0.472 RESID 7 (L): CB 42.190 42.190 41.566 0.624 RESID 7 (L): H 8.310 8.310 7.993 0.317 N HA C CA CB H RESID 4 (T): -2.811 0.007 ----- 0.133 0.213 -0.314 RESID 5 (T): 2.897 0.122 ----- -0.481 0.361 0.004 RESID 6 (P): ----- -0.060 ----- 0.045 0.080 ----- RESID 7 (L): 3.928 -0.116 ----- 0.472 0.624 0.317 DATA CS_STAT_INFO N RMS: 2.871 ppm Count: 4 Average Difference: -0.724 +/- 3.209 ppm DATA CS_STAT_INFO HA RMS: 0.094 ppm Count: 5 Average Difference: 0.031 +/- 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: 0.374 ppm Count: 5 Average Difference: 0.061 +/- 0.412 ppm DATA CS_STAT_INFO CB RMS: 0.346 ppm Count: 5 Average Difference: -0.223 +/- 0.296 ppm DATA CS_STAT_INFO HN RMS: 0.231 ppm Count: 4 Average Difference: -0.031 +/- 0.264 ppm ############################################################################ For conformer 34: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.800 113.800 114.659 -0.859 RESID 3 (T): HA 4.440 4.440 4.770 -0.330 RESID 3 (T): CA 61.570 61.570 61.795 -0.225 RESID 3 (T): CB 69.820 69.820 69.880 -0.060 RESID 3 (T): H 8.310 8.310 8.292 0.018 RESID 4 (T): N 116.300 116.300 123.786 -7.486 RESID 4 (T): HA 4.420 4.420 4.439 -0.019 RESID 4 (T): CA 61.530 61.530 61.720 -0.190 RESID 4 (T): CB 69.950 69.950 68.558 1.392 RESID 4 (T): H 8.140 8.140 8.376 -0.236 RESID 5 (T): N 119.300 119.300 114.964 4.336 RESID 5 (T): HA 4.610 4.610 3.950 0.660 RESID 5 (T): CA 59.790 59.790 61.882 -2.092 RESID 5 (T): CB 69.830 69.830 68.165 1.665 RESID 5 (T): H 8.220 8.220 7.624 0.596 RESID 6 (P): HA 4.400 4.400 4.573 -0.173 RESID 6 (P): CA 63.180 63.180 62.447 0.733 RESID 6 (P): CB 32.160 32.160 32.396 -0.236 RESID 7 (L): N 122.700 122.700 118.390 4.310 RESID 7 (L): HA 4.290 4.290 4.412 -0.122 RESID 7 (L): CA 55.250 55.250 55.405 -0.155 RESID 7 (L): CB 42.190 42.190 41.371 0.819 RESID 7 (L): H 8.310 8.310 8.207 0.103 N HA C CA CB H RESID 4 (T): -7.486 -0.019 ----- -0.190 1.392 -0.236 RESID 5 (T): 4.336 0.660 ----- -2.092 1.665 0.596 RESID 6 (P): ----- -0.173 ----- 0.733 -0.236 ----- RESID 7 (L): 4.310 -0.122 ----- -0.155 0.819 0.103 DATA CS_STAT_INFO N RMS: 4.852 ppm Count: 4 Average Difference: -0.075 +/- 5.602 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 5 Average Difference: -0.003 +/- 0.384 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: 1.002 ppm Count: 5 Average Difference: 0.386 +/- 1.034 ppm DATA CS_STAT_INFO CB RMS: 1.043 ppm Count: 5 Average Difference: -0.716 +/- 0.848 ppm DATA CS_STAT_INFO HN RMS: 0.325 ppm Count: 4 Average Difference: -0.120 +/- 0.348 ppm ############################################################################ For conformer 35: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.800 113.800 115.026 -1.226 RESID 3 (T): HA 4.440 4.440 4.412 0.028 RESID 3 (T): CA 61.570 61.570 62.087 -0.517 RESID 3 (T): CB 69.820 69.820 68.380 1.440 RESID 3 (T): H 8.310 8.310 8.285 0.025 RESID 4 (T): N 116.300 116.300 117.495 -1.195 RESID 4 (T): HA 4.420 4.420 4.493 -0.073 RESID 4 (T): CA 61.530 61.530 62.329 -0.799 RESID 4 (T): CB 69.950 69.950 68.159 1.791 RESID 4 (T): H 8.140 8.140 8.193 -0.053 RESID 5 (T): N 119.300 119.300 118.083 1.217 RESID 5 (T): HA 4.610 4.610 4.539 0.071 RESID 5 (T): CA 59.790 59.790 60.374 -0.584 RESID 5 (T): CB 69.830 69.830 69.283 0.547 RESID 5 (T): H 8.220 8.220 7.494 0.726 RESID 6 (P): HA 4.400 4.400 4.390 0.010 RESID 6 (P): CA 63.180 63.180 63.049 0.131 RESID 6 (P): CB 32.160 32.160 32.800 -0.640 RESID 7 (L): N 122.700 122.700 121.100 1.600 RESID 7 (L): HA 4.290 4.290 4.296 -0.006 RESID 7 (L): CA 55.250 55.250 56.550 -1.300 RESID 7 (L): CB 42.190 42.190 42.045 0.145 RESID 7 (L): H 8.310 8.310 8.379 -0.069 N HA C CA CB H RESID 4 (T): -1.195 -0.073 ----- -0.799 1.791 -0.053 RESID 5 (T): 1.217 0.071 ----- -0.584 0.547 0.726 RESID 6 (P): ----- 0.010 ----- 0.131 -0.640 ----- RESID 7 (L): 1.600 -0.006 ----- -1.300 0.145 -0.069 DATA CS_STAT_INFO N RMS: 1.320 ppm Count: 4 Average Difference: -0.099 +/- 1.520 ppm DATA CS_STAT_INFO HA RMS: 0.047 ppm Count: 5 Average Difference: -0.006 +/- 0.052 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: 0.614 +/- 0.517 ppm DATA CS_STAT_INFO CB RMS: 1.096 ppm Count: 5 Average Difference: -0.657 +/- 0.982 ppm DATA CS_STAT_INFO HN RMS: 0.366 ppm Count: 4 Average Difference: -0.157 +/- 0.381 ppm ############################################################################ For conformer 36: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.800 113.800 115.604 -1.804 RESID 3 (T): HA 4.440 4.440 4.545 -0.105 RESID 3 (T): CA 61.570 61.570 62.253 -0.683 RESID 3 (T): CB 69.820 69.820 70.061 -0.241 RESID 3 (T): H 8.310 8.310 8.345 -0.035 RESID 4 (T): N 116.300 116.300 118.770 -2.470 RESID 4 (T): HA 4.420 4.420 4.505 -0.085 RESID 4 (T): CA 61.530 61.530 61.878 -0.348 RESID 4 (T): CB 69.950 69.950 68.363 1.587 RESID 4 (T): H 8.140 8.140 8.539 -0.399 RESID 5 (T): N 119.300 119.300 117.631 1.669 RESID 5 (T): HA 4.610 4.610 4.605 0.005 RESID 5 (T): CA 59.790 59.790 59.562 0.228 RESID 5 (T): CB 69.830 69.830 69.817 0.013 RESID 5 (T): H 8.220 8.220 7.642 0.578 RESID 6 (P): HA 4.400 4.400 4.703 -0.303 RESID 6 (P): CA 63.180 63.180 63.061 0.119 RESID 6 (P): CB 32.160 32.160 32.245 -0.085 RESID 7 (L): N 122.700 122.700 122.858 -0.158 RESID 7 (L): HA 4.290 4.290 4.497 -0.207 RESID 7 (L): CA 55.250 55.250 54.704 0.546 RESID 7 (L): CB 42.190 42.190 42.390 -0.200 RESID 7 (L): H 8.310 8.310 8.099 0.211 N HA C CA CB H RESID 4 (T): -2.470 -0.085 ----- -0.348 1.587 -0.399 RESID 5 (T): 1.669 0.005 ----- 0.228 0.013 0.578 RESID 6 (P): ----- -0.303 ----- 0.119 -0.085 ----- RESID 7 (L): -0.158 -0.207 ----- 0.546 -0.200 0.211 DATA CS_STAT_INFO N RMS: 1.744 ppm Count: 4 Average Difference: 0.691 +/- 1.849 ppm DATA CS_STAT_INFO HA RMS: 0.175 ppm Count: 5 Average Difference: 0.139 +/- 0.119 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.436 ppm Count: 5 Average Difference: 0.028 +/- 0.487 ppm DATA CS_STAT_INFO CB RMS: 0.724 ppm Count: 5 Average Difference: -0.215 +/- 0.773 ppm DATA CS_STAT_INFO HN RMS: 0.367 ppm Count: 4 Average Difference: -0.088 +/- 0.411 ppm ############################################################################ For conformer 37: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.800 113.800 114.870 -1.070 RESID 3 (T): HA 4.440 4.440 4.907 -0.467 RESID 3 (T): CA 61.570 61.570 61.826 -0.256 RESID 3 (T): CB 69.820 69.820 70.694 -0.874 RESID 3 (T): H 8.310 8.310 8.297 0.013 RESID 4 (T): N 116.300 116.300 116.182 0.118 RESID 4 (T): HA 4.420 4.420 4.449 -0.029 RESID 4 (T): CA 61.530 61.530 61.950 -0.420 RESID 4 (T): CB 69.950 69.950 69.461 0.489 RESID 4 (T): H 8.140 8.140 8.217 -0.077 RESID 5 (T): N 119.300 119.300 113.637 5.663 RESID 5 (T): HA 4.610 4.610 4.069 0.541 RESID 5 (T): CA 59.790 59.790 61.983 -2.193 RESID 5 (T): CB 69.830 69.830 68.124 1.706 RESID 5 (T): H 8.220 8.220 8.014 0.206 RESID 6 (P): HA 4.400 4.400 4.550 -0.150 RESID 6 (P): CA 63.180 63.180 63.075 0.105 RESID 6 (P): CB 32.160 32.160 31.520 0.640 RESID 7 (L): N 122.700 122.700 125.846 -3.146 RESID 7 (L): HA 4.290 4.290 4.653 -0.363 RESID 7 (L): CA 55.250 55.250 54.698 0.552 RESID 7 (L): CB 42.190 42.190 43.130 -0.940 RESID 7 (L): H 8.310 8.310 8.075 0.235 N HA C CA CB H RESID 4 (T): 0.118 -0.029 ----- -0.420 0.489 -0.077 RESID 5 (T): 5.663 0.541 ----- -2.193 1.706 0.206 RESID 6 (P): ----- -0.150 ----- 0.105 0.640 ----- RESID 7 (L): -3.146 -0.363 ----- 0.552 -0.940 0.235 DATA CS_STAT_INFO N RMS: 3.284 ppm Count: 4 Average Difference: -0.391 +/- 3.764 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 5 Average Difference: 0.094 +/- 0.395 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.036 ppm Count: 5 Average Difference: 0.442 +/- 1.047 ppm DATA CS_STAT_INFO CB RMS: 1.020 ppm Count: 5 Average Difference: -0.204 +/- 1.118 ppm DATA CS_STAT_INFO HN RMS: 0.161 ppm Count: 4 Average Difference: -0.094 +/- 0.151 ppm ############################################################################ For conformer 38: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.800 113.800 116.681 -2.881 RESID 3 (T): HA 4.440 4.440 4.066 0.374 RESID 3 (T): CA 61.570 61.570 62.765 -1.195 RESID 3 (T): CB 69.820 69.820 69.190 0.630 RESID 3 (T): H 8.310 8.310 8.149 0.161 RESID 4 (T): N 116.300 116.300 117.888 -1.588 RESID 4 (T): HA 4.420 4.420 4.398 0.022 RESID 4 (T): CA 61.530 61.530 62.410 -0.880 RESID 4 (T): CB 69.950 69.950 70.039 -0.089 RESID 4 (T): H 8.140 8.140 8.143 -0.003 RESID 5 (T): N 119.300 119.300 121.764 -2.464 RESID 5 (T): HA 4.610 4.610 4.624 -0.014 RESID 5 (T): CA 59.790 59.790 61.279 -1.490 RESID 5 (T): CB 69.830 69.830 68.797 1.033 RESID 5 (T): H 8.220 8.220 8.427 -0.207 RESID 6 (P): HA 4.400 4.400 4.766 -0.366 RESID 6 (P): CA 63.180 63.180 62.330 0.850 RESID 6 (P): CB 32.160 32.160 33.321 -1.161 RESID 7 (L): N 122.700 122.700 119.354 3.346 RESID 7 (L): HA 4.290 4.290 4.411 -0.121 RESID 7 (L): CA 55.250 55.250 55.140 0.110 RESID 7 (L): CB 42.190 42.190 42.040 0.150 RESID 7 (L): H 8.310 8.310 8.414 -0.104 N HA C CA CB H RESID 4 (T): -1.588 0.022 ----- -0.880 -0.089 -0.003 RESID 5 (T): -2.464 -0.014 ----- -1.490 1.033 -0.207 RESID 6 (P): ----- -0.366 ----- 0.850 -1.161 ----- RESID 7 (L): 3.346 -0.121 ----- 0.110 0.150 -0.104 DATA CS_STAT_INFO N RMS: 2.650 ppm Count: 4 Average Difference: 0.897 +/- 2.879 ppm DATA CS_STAT_INFO HA RMS: 0.241 ppm Count: 5 Average Difference: 0.021 +/- 0.268 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: 1.015 ppm Count: 5 Average Difference: 0.521 +/- 0.975 ppm DATA CS_STAT_INFO CB RMS: 0.754 ppm Count: 5 Average Difference: -0.112 +/- 0.834 ppm DATA CS_STAT_INFO HN RMS: 0.141 ppm Count: 4 Average Difference: 0.038 +/- 0.157 ppm ############################################################################ For conformer 39: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.800 113.800 114.857 -1.057 RESID 3 (T): HA 4.440 4.440 4.352 0.088 RESID 3 (T): CA 61.570 61.570 62.270 -0.700 RESID 3 (T): CB 69.820 69.820 69.389 0.430 RESID 3 (T): H 8.310 8.310 8.113 0.197 RESID 4 (T): N 116.300 116.300 114.515 1.785 RESID 4 (T): HA 4.420 4.420 4.660 -0.240 RESID 4 (T): CA 61.530 61.530 62.504 -0.974 RESID 4 (T): CB 69.950 69.950 70.489 -0.539 RESID 4 (T): H 8.140 8.140 8.274 -0.134 RESID 5 (T): N 119.300 119.300 116.542 2.758 RESID 5 (T): HA 4.610 4.610 4.475 0.135 RESID 5 (T): CA 59.790 59.790 62.359 -2.569 RESID 5 (T): CB 69.830 69.830 68.368 1.462 RESID 5 (T): H 8.220 8.220 8.280 -0.060 RESID 6 (P): HA 4.400 4.400 4.517 -0.117 RESID 6 (P): CA 63.180 63.180 62.884 0.296 RESID 6 (P): CB 32.160 32.160 31.974 0.186 RESID 7 (L): N 122.700 122.700 119.544 3.156 RESID 7 (L): HA 4.290 4.290 4.603 -0.313 RESID 7 (L): CA 55.250 55.250 54.586 0.664 RESID 7 (L): CB 42.190 42.190 42.417 -0.227 RESID 7 (L): H 8.310 8.310 8.209 0.101 N HA C CA CB H RESID 4 (T): 1.785 -0.240 ----- -0.974 -0.539 -0.134 RESID 5 (T): 2.758 0.135 ----- -2.569 1.462 -0.060 RESID 6 (P): ----- -0.117 ----- 0.296 0.186 ----- RESID 7 (L): 3.156 -0.313 ----- 0.664 -0.227 0.101 DATA CS_STAT_INFO N RMS: 2.338 ppm Count: 4 Average Difference: -1.661 +/- 1.901 ppm DATA CS_STAT_INFO HA RMS: 0.197 ppm Count: 5 Average Difference: 0.089 +/- 0.197 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: 1.309 ppm Count: 5 Average Difference: 0.657 +/- 1.266 ppm DATA CS_STAT_INFO CB RMS: 0.735 ppm Count: 5 Average Difference: -0.263 +/- 0.767 ppm DATA CS_STAT_INFO HN RMS: 0.133 ppm Count: 4 Average Difference: -0.026 +/- 0.150 ppm ############################################################################ For conformer 40: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.800 113.800 115.586 -1.786 RESID 3 (T): HA 4.440 4.440 4.527 -0.087 RESID 3 (T): CA 61.570 61.570 62.115 -0.545 RESID 3 (T): CB 69.820 69.820 70.364 -0.544 RESID 3 (T): H 8.310 8.310 8.092 0.218 RESID 4 (T): N 116.300 116.300 118.104 -1.804 RESID 4 (T): HA 4.420 4.420 4.551 -0.131 RESID 4 (T): CA 61.530 61.530 61.638 -0.108 RESID 4 (T): CB 69.950 69.950 69.718 0.232 RESID 4 (T): H 8.140 8.140 8.594 -0.454 RESID 5 (T): N 119.300 119.300 113.682 5.618 RESID 5 (T): HA 4.610 4.610 4.583 0.027 RESID 5 (T): CA 59.790 59.790 59.450 0.340 RESID 5 (T): CB 69.830 69.830 69.628 0.202 RESID 5 (T): H 8.220 8.220 7.980 0.240 RESID 6 (P): HA 4.400 4.400 4.328 0.072 RESID 6 (P): CA 63.180 63.180 62.863 0.317 RESID 6 (P): CB 32.160 32.160 32.140 0.020 RESID 7 (L): N 122.700 122.700 120.200 2.500 RESID 7 (L): HA 4.290 4.290 4.223 0.067 RESID 7 (L): CA 55.250 55.250 55.660 -0.409 RESID 7 (L): CB 42.190 42.190 42.067 0.123 RESID 7 (L): H 8.310 8.310 8.229 0.081 N HA C CA CB H RESID 4 (T): -1.804 -0.131 ----- -0.108 0.232 -0.454 RESID 5 (T): 5.618 0.027 ----- 0.340 0.202 0.240 RESID 6 (P): ----- 0.072 ----- 0.317 0.020 ----- RESID 7 (L): 2.500 0.067 ----- -0.409 0.123 0.081 DATA CS_STAT_INFO N RMS: 3.326 ppm Count: 4 Average Difference: -1.132 +/- 3.612 ppm DATA CS_STAT_INFO HA RMS: 0.084 ppm Count: 5 Average Difference: 0.010 +/- 0.093 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.372 ppm Count: 5 Average Difference: 0.081 +/- 0.406 ppm DATA CS_STAT_INFO CB RMS: 0.285 ppm Count: 5 Average Difference: -0.007 +/- 0.318 ppm DATA CS_STAT_INFO HN RMS: 0.282 ppm Count: 4 Average Difference: -0.022 +/- 0.325 ppm ############################################################################ For conformer 41: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.800 113.800 113.187 0.613 RESID 3 (T): HA 4.440 4.440 4.461 -0.021 RESID 3 (T): CA 61.570 61.570 62.524 -0.954 RESID 3 (T): CB 69.820 69.820 69.602 0.218 RESID 3 (T): H 8.310 8.310 8.336 -0.026 RESID 4 (T): N 116.300 116.300 115.014 1.286 RESID 4 (T): HA 4.420 4.420 4.474 -0.054 RESID 4 (T): CA 61.530 61.530 61.577 -0.047 RESID 4 (T): CB 69.950 69.950 70.071 -0.121 RESID 4 (T): H 8.140 8.140 7.659 0.481 RESID 5 (T): N 119.300 119.300 115.834 3.466 RESID 5 (T): HA 4.610 4.610 4.307 0.303 RESID 5 (T): CA 59.790 59.790 62.087 -2.297 RESID 5 (T): CB 69.830 69.830 68.192 1.638 RESID 5 (T): H 8.220 8.220 8.339 -0.119 RESID 6 (P): HA 4.400 4.400 4.635 -0.235 RESID 6 (P): CA 63.180 63.180 62.475 0.705 RESID 6 (P): CB 32.160 32.160 32.449 -0.289 RESID 7 (L): N 122.700 122.700 119.333 3.367 RESID 7 (L): HA 4.290 4.290 4.563 -0.273 RESID 7 (L): CA 55.250 55.250 56.635 -1.385 RESID 7 (L): CB 42.190 42.190 41.892 0.298 RESID 7 (L): H 8.310 8.310 8.455 -0.145 N HA C CA CB H RESID 4 (T): 1.286 -0.054 ----- -0.047 -0.121 0.481 RESID 5 (T): 3.466 0.303 ----- -2.297 1.638 -0.119 RESID 6 (P): ----- -0.235 ----- 0.705 -0.289 ----- RESID 7 (L): 3.367 -0.273 ----- -1.385 0.298 -0.145 DATA CS_STAT_INFO N RMS: 2.519 ppm Count: 4 Average Difference: -2.183 +/- 1.451 ppm DATA CS_STAT_INFO HA RMS: 0.212 ppm Count: 5 Average Difference: 0.056 +/- 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: 1.312 ppm Count: 5 Average Difference: 0.795 +/- 1.166 ppm DATA CS_STAT_INFO CB RMS: 0.764 ppm Count: 5 Average Difference: -0.349 +/- 0.760 ppm DATA CS_STAT_INFO HN RMS: 0.259 ppm Count: 4 Average Difference: -0.048 +/- 0.294 ppm ############################################################################ For conformer 42: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.800 113.800 117.808 -4.008 RESID 3 (T): HA 4.440 4.440 4.573 -0.133 RESID 3 (T): CA 61.570 61.570 62.366 -0.796 RESID 3 (T): CB 69.820 69.820 69.777 0.043 RESID 3 (T): H 8.310 8.310 8.130 0.180 RESID 4 (T): N 116.300 116.300 116.350 -0.050 RESID 4 (T): HA 4.420 4.420 4.554 -0.134 RESID 4 (T): CA 61.530 61.530 62.499 -0.969 RESID 4 (T): CB 69.950 69.950 69.465 0.485 RESID 4 (T): H 8.140 8.140 8.139 0.001 RESID 5 (T): N 119.300 119.300 114.216 5.084 RESID 5 (T): HA 4.610 4.610 4.564 0.046 RESID 5 (T): CA 59.790 59.790 60.427 -0.637 RESID 5 (T): CB 69.830 69.830 69.139 0.690 RESID 5 (T): H 8.220 8.220 7.633 0.587 RESID 6 (P): HA 4.400 4.400 4.608 -0.208 RESID 6 (P): CA 63.180 63.180 62.689 0.491 RESID 6 (P): CB 32.160 32.160 32.832 -0.672 RESID 7 (L): N 122.700 122.700 122.283 0.417 RESID 7 (L): HA 4.290 4.290 4.520 -0.230 RESID 7 (L): CA 55.250 55.250 56.329 -1.079 RESID 7 (L): CB 42.190 42.190 42.672 -0.482 RESID 7 (L): H 8.310 8.310 8.357 -0.047 N HA C CA CB H RESID 4 (T): -0.050 -0.134 ----- -0.969 0.485 0.001 RESID 5 (T): 5.084 0.046 ----- -0.637 0.690 0.587 RESID 6 (P): ----- -0.208 ----- 0.491 -0.672 ----- RESID 7 (L): 0.417 -0.230 ----- -1.079 -0.482 -0.047 DATA CS_STAT_INFO N RMS: 3.244 ppm Count: 4 Average Difference: -0.361 +/- 3.722 ppm DATA CS_STAT_INFO HA RMS: 0.164 ppm Count: 5 Average Difference: 0.132 +/- 0.109 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: 0.823 ppm Count: 5 Average Difference: 0.598 +/- 0.631 ppm DATA CS_STAT_INFO CB RMS: 0.529 ppm Count: 5 Average Difference: -0.013 +/- 0.591 ppm DATA CS_STAT_INFO HN RMS: 0.308 ppm Count: 4 Average Difference: -0.180 +/- 0.288 ppm ############################################################################ For conformer 43: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.800 113.800 112.973 0.827 RESID 3 (T): HA 4.440 4.440 4.123 0.317 RESID 3 (T): CA 61.570 61.570 63.048 -1.478 RESID 3 (T): CB 69.820 69.820 68.072 1.748 RESID 3 (T): H 8.310 8.310 8.329 -0.019 RESID 4 (T): N 116.300 116.300 115.734 0.566 RESID 4 (T): HA 4.420 4.420 4.471 -0.051 RESID 4 (T): CA 61.530 61.530 62.324 -0.794 RESID 4 (T): CB 69.950 69.950 69.517 0.433 RESID 4 (T): H 8.140 8.140 7.795 0.345 RESID 5 (T): N 119.300 119.300 118.754 0.546 RESID 5 (T): HA 4.610 4.610 4.740 -0.130 RESID 5 (T): CA 59.790 59.790 59.230 0.560 RESID 5 (T): CB 69.830 69.830 69.350 0.480 RESID 5 (T): H 8.220 8.220 8.298 -0.078 RESID 6 (P): HA 4.400 4.400 4.543 -0.143 RESID 6 (P): CA 63.180 63.180 62.715 0.465 RESID 6 (P): CB 32.160 32.160 30.319 1.841 RESID 7 (L): N 122.700 122.700 116.900 5.800 RESID 7 (L): HA 4.290 4.290 3.965 0.325 RESID 7 (L): CA 55.250 55.250 55.923 -0.673 RESID 7 (L): CB 42.190 42.190 40.627 1.563 RESID 7 (L): H 8.310 8.310 7.751 0.559 N HA C CA CB H RESID 4 (T): 0.566 -0.051 ----- -0.794 0.433 0.345 RESID 5 (T): 0.546 -0.130 ----- 0.560 0.480 -0.078 RESID 6 (P): ----- -0.143 ----- 0.465 1.841 ----- RESID 7 (L): 5.800 0.325 ----- -0.673 1.563 0.559 DATA CS_STAT_INFO N RMS: 2.956 ppm Count: 4 Average Difference: -1.935 +/- 2.580 ppm DATA CS_STAT_INFO HA RMS: 0.222 ppm Count: 5 Average Difference: -0.064 +/- 0.238 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.872 ppm Count: 5 Average Difference: 0.384 +/- 0.875 ppm DATA CS_STAT_INFO CB RMS: 1.364 ppm Count: 5 Average Difference: -1.213 +/- 0.698 ppm DATA CS_STAT_INFO HN RMS: 0.331 ppm Count: 4 Average Difference: -0.202 +/- 0.303 ppm ############################################################################ For conformer 44: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.800 113.800 116.049 -2.249 RESID 3 (T): HA 4.440 4.440 4.560 -0.120 RESID 3 (T): CA 61.570 61.570 62.686 -1.116 RESID 3 (T): CB 69.820 69.820 69.816 0.004 RESID 3 (T): H 8.310 8.310 8.153 0.157 RESID 4 (T): N 116.300 116.300 118.643 -2.343 RESID 4 (T): HA 4.420 4.420 4.573 -0.153 RESID 4 (T): CA 61.530 61.530 61.568 -0.038 RESID 4 (T): CB 69.950 69.950 70.633 -0.683 RESID 4 (T): H 8.140 8.140 7.997 0.143 RESID 5 (T): N 119.300 119.300 114.306 4.994 RESID 5 (T): HA 4.610 4.610 4.167 0.443 RESID 5 (T): CA 59.790 59.790 62.128 -2.338 RESID 5 (T): CB 69.830 69.830 67.756 2.074 RESID 5 (T): H 8.220 8.220 8.086 0.134 RESID 6 (P): HA 4.400 4.400 4.266 0.134 RESID 6 (P): CA 63.180 63.180 63.608 -0.428 RESID 6 (P): CB 32.160 32.160 31.442 0.718 RESID 7 (L): N 122.700 122.700 118.920 3.780 RESID 7 (L): HA 4.290 4.290 4.599 -0.309 RESID 7 (L): CA 55.250 55.250 54.418 0.832 RESID 7 (L): CB 42.190 42.190 42.578 -0.388 RESID 7 (L): H 8.310 8.310 7.767 0.543 N HA C CA CB H RESID 4 (T): -2.343 -0.153 ----- -0.038 -0.683 0.143 RESID 5 (T): 4.994 0.443 ----- -2.338 2.074 0.134 RESID 6 (P): ----- 0.134 ----- -0.428 0.718 ----- RESID 7 (L): 3.780 -0.309 ----- 0.832 -0.388 0.543 DATA CS_STAT_INFO N RMS: 3.528 ppm Count: 4 Average Difference: -1.046 +/- 3.890 ppm DATA CS_STAT_INFO HA RMS: 0.264 ppm Count: 5 Average Difference: 0.001 +/- 0.295 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: 1.232 ppm Count: 5 Average Difference: 0.618 +/- 1.192 ppm DATA CS_STAT_INFO CB RMS: 1.043 ppm Count: 5 Average Difference: -0.345 +/- 1.100 ppm DATA CS_STAT_INFO HN RMS: 0.299 ppm Count: 4 Average Difference: -0.244 +/- 0.199 ppm ############################################################################ For conformer 45: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.800 113.800 114.504 -0.704 RESID 3 (T): HA 4.440 4.440 4.497 -0.057 RESID 3 (T): CA 61.570 61.570 60.763 0.807 RESID 3 (T): CB 69.820 69.820 70.284 -0.465 RESID 3 (T): H 8.310 8.310 8.039 0.271 RESID 4 (T): N 116.300 116.300 118.594 -2.294 RESID 4 (T): HA 4.420 4.420 4.480 -0.060 RESID 4 (T): CA 61.530 61.530 62.653 -1.123 RESID 4 (T): CB 69.950 69.950 69.187 0.763 RESID 4 (T): H 8.140 8.140 8.353 -0.213 RESID 5 (T): N 119.300 119.300 117.572 1.728 RESID 5 (T): HA 4.610 4.610 4.093 0.517 RESID 5 (T): CA 59.790 59.790 62.109 -2.319 RESID 5 (T): CB 69.830 69.830 67.412 2.418 RESID 5 (T): H 8.220 8.220 8.427 -0.207 RESID 6 (P): HA 4.400 4.400 4.464 -0.064 RESID 6 (P): CA 63.180 63.180 63.406 -0.226 RESID 6 (P): CB 32.160 32.160 31.163 0.997 RESID 7 (L): N 122.700 122.700 125.781 -3.081 RESID 7 (L): HA 4.290 4.290 4.377 -0.087 RESID 7 (L): CA 55.250 55.250 55.208 0.042 RESID 7 (L): CB 42.190 42.190 43.243 -1.053 RESID 7 (L): H 8.310 8.310 8.004 0.306 N HA C CA CB H RESID 4 (T): -2.294 -0.060 ----- -1.123 0.763 -0.213 RESID 5 (T): 1.728 0.517 ----- -2.319 2.418 -0.207 RESID 6 (P): ----- -0.064 ----- -0.226 0.997 ----- RESID 7 (L): -3.081 -0.087 ----- 0.042 -1.053 0.306 DATA CS_STAT_INFO N RMS: 2.135 ppm Count: 4 Average Difference: 1.088 +/- 2.122 ppm DATA CS_STAT_INFO HA RMS: 0.239 ppm Count: 5 Average Difference: -0.050 +/- 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: 1.212 ppm Count: 5 Average Difference: 0.564 +/- 1.199 ppm DATA CS_STAT_INFO CB RMS: 1.323 ppm Count: 5 Average Difference: -0.532 +/- 1.354 ppm DATA CS_STAT_INFO HN RMS: 0.253 ppm Count: 4 Average Difference: -0.039 +/- 0.288 ppm ############################################################################ For conformer 46: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.800 113.800 116.661 -2.861 RESID 3 (T): HA 4.440 4.440 4.208 0.232 RESID 3 (T): CA 61.570 61.570 62.239 -0.669 RESID 3 (T): CB 69.820 69.820 68.884 0.936 RESID 3 (T): H 8.310 8.310 8.356 -0.046 RESID 4 (T): N 116.300 116.300 111.379 4.921 RESID 4 (T): HA 4.420 4.420 4.503 -0.083 RESID 4 (T): CA 61.530 61.530 62.095 -0.565 RESID 4 (T): CB 69.950 69.950 69.871 0.079 RESID 4 (T): H 8.140 8.140 8.132 0.008 RESID 5 (T): N 119.300 119.300 114.533 4.767 RESID 5 (T): HA 4.610 4.610 4.411 0.199 RESID 5 (T): CA 59.790 59.790 61.785 -1.995 RESID 5 (T): CB 69.830 69.830 67.710 2.120 RESID 5 (T): H 8.220 8.220 7.843 0.377 RESID 6 (P): HA 4.400 4.400 4.490 -0.090 RESID 6 (P): CA 63.180 63.180 63.043 0.137 RESID 6 (P): CB 32.160 32.160 32.070 0.090 RESID 7 (L): N 122.700 122.700 121.320 1.380 RESID 7 (L): HA 4.290 4.290 4.790 -0.500 RESID 7 (L): CA 55.250 55.250 54.413 0.837 RESID 7 (L): CB 42.190 42.190 43.209 -1.019 RESID 7 (L): H 8.310 8.310 8.223 0.087 N HA C CA CB H RESID 4 (T): 4.921 -0.083 ----- -0.565 0.079 0.008 RESID 5 (T): 4.767 0.199 ----- -1.995 2.120 0.377 RESID 6 (P): ----- -0.090 ----- 0.137 0.090 ----- RESID 7 (L): 1.380 -0.500 ----- 0.837 -1.019 0.087 DATA CS_STAT_INFO N RMS: 3.776 ppm Count: 4 Average Difference: -2.052 +/- 3.660 ppm DATA CS_STAT_INFO HA RMS: 0.268 ppm Count: 5 Average Difference: 0.048 +/- 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: 1.045 ppm Count: 5 Average Difference: 0.451 +/- 1.055 ppm DATA CS_STAT_INFO CB RMS: 1.133 ppm Count: 5 Average Difference: -0.441 +/- 1.167 ppm DATA CS_STAT_INFO HN RMS: 0.195 ppm Count: 4 Average Difference: -0.107 +/- 0.189 ppm ############################################################################ For conformer 47: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.800 113.800 112.456 1.344 RESID 3 (T): HA 4.440 4.440 4.431 0.009 RESID 3 (T): CA 61.570 61.570 62.045 -0.475 RESID 3 (T): CB 69.820 69.820 69.817 0.003 RESID 3 (T): H 8.310 8.310 7.877 0.433 RESID 4 (T): N 116.300 116.300 117.377 -1.077 RESID 4 (T): HA 4.420 4.420 4.577 -0.157 RESID 4 (T): CA 61.530 61.530 61.878 -0.348 RESID 4 (T): CB 69.950 69.950 70.585 -0.636 RESID 4 (T): H 8.140 8.140 7.874 0.266 RESID 5 (T): N 119.300 119.300 119.576 -0.276 RESID 5 (T): HA 4.610 4.610 4.638 -0.028 RESID 5 (T): CA 59.790 59.790 59.986 -0.196 RESID 5 (T): CB 69.830 69.830 69.660 0.170 RESID 5 (T): H 8.220 8.220 8.305 -0.085 RESID 6 (P): HA 4.400 4.400 4.584 -0.184 RESID 6 (P): CA 63.180 63.180 62.997 0.183 RESID 6 (P): CB 32.160 32.160 32.300 -0.140 RESID 7 (L): N 122.700 122.700 122.962 -0.262 RESID 7 (L): HA 4.290 4.290 4.309 -0.019 RESID 7 (L): CA 55.250 55.250 55.738 -0.488 RESID 7 (L): CB 42.190 42.190 42.133 0.057 RESID 7 (L): H 8.310 8.310 8.578 -0.268 N HA C CA CB H RESID 4 (T): -1.077 -0.157 ----- -0.348 -0.636 0.266 RESID 5 (T): -0.276 -0.028 ----- -0.196 0.170 -0.085 RESID 6 (P): ----- -0.184 ----- 0.183 -0.140 ----- RESID 7 (L): -0.262 -0.019 ----- -0.488 0.057 -0.268 DATA CS_STAT_INFO N RMS: 0.882 ppm Count: 4 Average Difference: 0.068 +/- 1.015 ppm DATA CS_STAT_INFO HA RMS: 0.109 ppm Count: 5 Average Difference: 0.076 +/- 0.088 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: 0.362 ppm Count: 5 Average Difference: 0.265 +/- 0.277 ppm DATA CS_STAT_INFO CB RMS: 0.302 ppm Count: 5 Average Difference: 0.109 +/- 0.315 ppm DATA CS_STAT_INFO HN RMS: 0.290 ppm Count: 4 Average Difference: -0.087 +/- 0.320 ppm ############################################################################ For conformer 48: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.800 113.800 113.723 0.077 RESID 3 (T): HA 4.440 4.440 4.476 -0.036 RESID 3 (T): CA 61.570 61.570 62.437 -0.867 RESID 3 (T): CB 69.820 69.820 68.555 1.265 RESID 3 (T): H 8.310 8.310 8.176 0.134 RESID 4 (T): N 116.300 116.300 118.440 -2.140 RESID 4 (T): HA 4.420 4.420 4.654 -0.234 RESID 4 (T): CA 61.530 61.530 62.484 -0.954 RESID 4 (T): CB 69.950 69.950 69.677 0.273 RESID 4 (T): H 8.140 8.140 8.226 -0.086 RESID 5 (T): N 119.300 119.300 116.649 2.651 RESID 5 (T): HA 4.610 4.610 4.480 0.130 RESID 5 (T): CA 59.790 59.790 62.330 -2.540 RESID 5 (T): CB 69.830 69.830 69.090 0.740 RESID 5 (T): H 8.220 8.220 8.347 -0.127 RESID 6 (P): HA 4.400 4.400 4.527 -0.127 RESID 6 (P): CA 63.180 63.180 62.906 0.274 RESID 6 (P): CB 32.160 32.160 31.635 0.525 RESID 7 (L): N 122.700 122.700 121.761 0.939 RESID 7 (L): HA 4.290 4.290 4.001 0.289 RESID 7 (L): CA 55.250 55.250 55.618 -0.368 RESID 7 (L): CB 42.190 42.190 42.381 -0.191 RESID 7 (L): H 8.310 8.310 8.133 0.178 N HA C CA CB H RESID 4 (T): -2.140 -0.234 ----- -0.954 0.273 -0.086 RESID 5 (T): 2.651 0.130 ----- -2.540 0.740 -0.127 RESID 6 (P): ----- -0.127 ----- 0.274 0.525 ----- RESID 7 (L): 0.939 0.289 ----- -0.368 -0.191 0.178 DATA CS_STAT_INFO N RMS: 1.767 ppm Count: 4 Average Difference: -0.382 +/- 1.993 ppm DATA CS_STAT_INFO HA RMS: 0.186 ppm Count: 5 Average Difference: -0.004 +/- 0.208 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.290 ppm Count: 5 Average Difference: 0.891 +/- 1.044 ppm DATA CS_STAT_INFO CB RMS: 0.712 ppm Count: 5 Average Difference: -0.522 +/- 0.541 ppm DATA CS_STAT_INFO HN RMS: 0.135 ppm Count: 4 Average Difference: -0.025 +/- 0.153 ppm ############################################################################ For conformer 49: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.800 113.800 117.350 -3.550 RESID 3 (T): HA 4.440 4.440 4.644 -0.204 RESID 3 (T): CA 61.570 61.570 62.391 -0.821 RESID 3 (T): CB 69.820 69.820 69.738 0.082 RESID 3 (T): H 8.310 8.310 8.118 0.192 RESID 4 (T): N 116.300 116.300 119.098 -2.798 RESID 4 (T): HA 4.420 4.420 4.563 -0.143 RESID 4 (T): CA 61.530 61.530 62.584 -1.054 RESID 4 (T): CB 69.950 69.950 70.278 -0.328 RESID 4 (T): H 8.140 8.140 8.279 -0.139 RESID 5 (T): N 119.300 119.300 120.495 -1.195 RESID 5 (T): HA 4.610 4.610 4.516 0.094 RESID 5 (T): CA 59.790 59.790 60.976 -1.186 RESID 5 (T): CB 69.830 69.830 69.444 0.386 RESID 5 (T): H 8.220 8.220 8.288 -0.068 RESID 6 (P): HA 4.400 4.400 4.551 -0.151 RESID 6 (P): CA 63.180 63.180 62.616 0.564 RESID 6 (P): CB 32.160 32.160 31.750 0.410 RESID 7 (L): N 122.700 122.700 124.870 -2.170 RESID 7 (L): HA 4.290 4.290 3.949 0.341 RESID 7 (L): CA 55.250 55.250 55.665 -0.415 RESID 7 (L): CB 42.190 42.190 40.742 1.448 RESID 7 (L): H 8.310 8.310 8.593 -0.283 N HA C CA CB H RESID 4 (T): -2.798 -0.143 ----- -1.054 -0.328 -0.139 RESID 5 (T): -1.195 0.094 ----- -1.186 0.386 -0.068 RESID 6 (P): ----- -0.151 ----- 0.564 0.410 ----- RESID 7 (L): -2.170 0.341 ----- -0.415 1.448 -0.283 DATA CS_STAT_INFO N RMS: 2.577 ppm Count: 4 Average Difference: 2.428 +/- 0.997 ppm DATA CS_STAT_INFO HA RMS: 0.205 ppm Count: 5 Average Difference: 0.012 +/- 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: 0.858 ppm Count: 5 Average Difference: 0.583 +/- 0.705 ppm DATA CS_STAT_INFO CB RMS: 0.711 ppm Count: 5 Average Difference: -0.400 +/- 0.657 ppm DATA CS_STAT_INFO HN RMS: 0.188 ppm Count: 4 Average Difference: 0.075 +/- 0.199 ppm ############################################################################ For conformer 50: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.800 113.800 114.943 -1.143 RESID 3 (T): HA 4.440 4.440 4.327 0.113 RESID 3 (T): CA 61.570 61.570 62.762 -1.192 RESID 3 (T): CB 69.820 69.820 68.966 0.854 RESID 3 (T): H 8.310 8.310 8.232 0.078 RESID 4 (T): N 116.300 116.300 116.800 -0.500 RESID 4 (T): HA 4.420 4.420 4.599 -0.179 RESID 4 (T): CA 61.530 61.530 61.309 0.221 RESID 4 (T): CB 69.950 69.950 67.491 2.459 RESID 4 (T): H 8.140 8.140 8.161 -0.021 RESID 5 (T): N 119.300 119.300 114.982 4.318 RESID 5 (T): HA 4.610 4.610 4.005 0.605 RESID 5 (T): CA 59.790 59.790 62.390 -2.600 RESID 5 (T): CB 69.830 69.830 67.279 2.551 RESID 5 (T): H 8.220 8.220 7.591 0.629 RESID 6 (P): HA 4.400 4.400 4.497 -0.097 RESID 6 (P): CA 63.180 63.180 62.915 0.265 RESID 6 (P): CB 32.160 32.160 32.197 -0.037 RESID 7 (L): N 122.700 122.700 120.105 2.595 RESID 7 (L): HA 4.290 4.290 4.605 -0.315 RESID 7 (L): CA 55.250 55.250 55.183 0.067 RESID 7 (L): CB 42.190 42.190 42.501 -0.311 RESID 7 (L): H 8.310 8.310 8.198 0.112 N HA C CA CB H RESID 4 (T): -0.500 -0.179 ----- 0.221 2.459 -0.021 RESID 5 (T): 4.318 0.605 ----- -2.600 2.551 0.629 RESID 6 (P): ----- -0.097 ----- 0.265 -0.037 ----- RESID 7 (L): 2.595 -0.315 ----- 0.067 -0.311 0.112 DATA CS_STAT_INFO N RMS: 2.595 ppm Count: 4 Average Difference: -1.317 +/- 2.581 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 5 Average Difference: -0.025 +/- 0.359 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: 1.289 ppm Count: 5 Average Difference: 0.648 +/- 1.246 ppm DATA CS_STAT_INFO CB RMS: 1.636 ppm Count: 5 Average Difference: -1.103 +/- 1.350 ppm DATA CS_STAT_INFO HN RMS: 0.322 ppm Count: 4 Average Difference: -0.199 +/- 0.292 ppm ############################################################################ For conformer 51: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.800 113.800 115.291 -1.491 RESID 3 (T): HA 4.440 4.440 4.429 0.011 RESID 3 (T): CA 61.570 61.570 62.413 -0.843 RESID 3 (T): CB 69.820 69.820 69.419 0.401 RESID 3 (T): H 8.310 8.310 8.147 0.163 RESID 4 (T): N 116.300 116.300 115.001 1.299 RESID 4 (T): HA 4.420 4.420 4.494 -0.074 RESID 4 (T): CA 61.530 61.530 61.108 0.422 RESID 4 (T): CB 69.950 69.950 69.874 0.076 RESID 4 (T): H 8.140 8.140 8.116 0.024 RESID 5 (T): N 119.300 119.300 116.253 3.047 RESID 5 (T): HA 4.610 4.610 4.619 -0.009 RESID 5 (T): CA 59.790 59.790 60.510 -0.720 RESID 5 (T): CB 69.830 69.830 69.135 0.695 RESID 5 (T): H 8.220 8.220 8.103 0.117 RESID 6 (P): HA 4.400 4.400 4.621 -0.221 RESID 6 (P): CA 63.180 63.180 63.229 -0.049 RESID 6 (P): CB 32.160 32.160 32.055 0.105 RESID 7 (L): N 122.700 122.700 124.172 -1.472 RESID 7 (L): HA 4.290 4.290 4.604 -0.314 RESID 7 (L): CA 55.250 55.250 54.665 0.585 RESID 7 (L): CB 42.190 42.190 43.772 -1.582 RESID 7 (L): H 8.310 8.310 8.074 0.236 N HA C CA CB H RESID 4 (T): 1.299 -0.074 ----- 0.422 0.076 0.024 RESID 5 (T): 3.047 -0.009 ----- -0.720 0.695 0.117 RESID 6 (P): ----- -0.221 ----- -0.049 0.105 ----- RESID 7 (L): -1.472 -0.314 ----- 0.585 -1.582 0.236 DATA CS_STAT_INFO N RMS: 1.960 ppm Count: 4 Average Difference: -0.346 +/- 2.227 ppm DATA CS_STAT_INFO HA RMS: 0.175 ppm Count: 5 Average Difference: 0.121 +/- 0.141 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: 0.592 ppm Count: 5 Average Difference: 0.121 +/- 0.648 ppm DATA CS_STAT_INFO CB RMS: 0.795 ppm Count: 5 Average Difference: 0.061 +/- 0.887 ppm DATA CS_STAT_INFO HN RMS: 0.155 ppm Count: 4 Average Difference: -0.135 +/- 0.089 ppm ############################################################################ For conformer 52: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.800 113.800 118.059 -4.259 RESID 3 (T): HA 4.440 4.440 4.498 -0.058 RESID 3 (T): CA 61.570 61.570 62.983 -1.413 RESID 3 (T): CB 69.820 69.820 68.784 1.036 RESID 3 (T): H 8.310 8.310 8.325 -0.015 RESID 4 (T): N 116.300 116.300 121.081 -4.781 RESID 4 (T): HA 4.420 4.420 4.576 -0.156 RESID 4 (T): CA 61.530 61.530 62.045 -0.515 RESID 4 (T): CB 69.950 69.950 71.056 -1.106 RESID 4 (T): H 8.140 8.140 8.643 -0.503 RESID 5 (T): N 119.300 119.300 117.287 2.013 RESID 5 (T): HA 4.610 4.610 4.646 -0.036 RESID 5 (T): CA 59.790 59.790 59.544 0.246 RESID 5 (T): CB 69.830 69.830 69.573 0.257 RESID 5 (T): H 8.220 8.220 7.966 0.254 RESID 6 (P): HA 4.400 4.400 4.472 -0.072 RESID 6 (P): CA 63.180 63.180 63.288 -0.108 RESID 6 (P): CB 32.160 32.160 32.447 -0.287 RESID 7 (L): N 122.700 122.700 122.376 0.324 RESID 7 (L): HA 4.290 4.290 4.378 -0.088 RESID 7 (L): CA 55.250 55.250 55.908 -0.658 RESID 7 (L): CB 42.190 42.190 41.762 0.428 RESID 7 (L): H 8.310 8.310 8.172 0.138 N HA C CA CB H RESID 4 (T): -4.781 -0.156 ----- -0.515 -1.106 -0.503 RESID 5 (T): 2.013 -0.036 ----- 0.246 0.257 0.254 RESID 6 (P): ----- -0.072 ----- -0.108 -0.287 ----- RESID 7 (L): 0.324 -0.088 ----- -0.658 0.428 0.138 DATA CS_STAT_INFO N RMS: 3.360 ppm Count: 4 Average Difference: 1.676 +/- 3.363 ppm DATA CS_STAT_INFO HA RMS: 0.092 ppm Count: 5 Average Difference: 0.082 +/- 0.046 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: 0.744 ppm Count: 5 Average Difference: 0.490 +/- 0.626 ppm DATA CS_STAT_INFO CB RMS: 0.725 ppm Count: 5 Average Difference: -0.066 +/- 0.807 ppm DATA CS_STAT_INFO HN RMS: 0.290 ppm Count: 4 Average Difference: 0.032 +/- 0.333 ppm ############################################################################ For conformer 53: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.800 113.800 117.237 -3.437 RESID 3 (T): HA 4.440 4.440 4.172 0.268 RESID 3 (T): CA 61.570 61.570 64.267 -2.697 RESID 3 (T): CB 69.820 69.820 68.951 0.869 RESID 3 (T): H 8.310 8.310 8.387 -0.077 RESID 4 (T): N 116.300 116.300 110.962 5.338 RESID 4 (T): HA 4.420 4.420 4.398 0.022 RESID 4 (T): CA 61.530 61.530 60.925 0.605 RESID 4 (T): CB 69.950 69.950 70.622 -0.672 RESID 4 (T): H 8.140 8.140 7.493 0.647 RESID 5 (T): N 119.300 119.300 111.975 7.325 RESID 5 (T): HA 4.610 4.610 4.223 0.387 RESID 5 (T): CA 59.790 59.790 62.010 -2.220 RESID 5 (T): CB 69.830 69.830 68.292 1.538 RESID 5 (T): H 8.220 8.220 8.148 0.072 RESID 6 (P): HA 4.400 4.400 4.519 -0.119 RESID 6 (P): CA 63.180 63.180 62.935 0.245 RESID 6 (P): CB 32.160 32.160 30.923 1.237 RESID 7 (L): N 122.700 122.700 120.588 2.112 RESID 7 (L): HA 4.290 4.290 4.553 -0.263 RESID 7 (L): CA 55.250 55.250 54.347 0.902 RESID 7 (L): CB 42.190 42.190 44.693 -2.503 RESID 7 (L): H 8.310 8.310 7.307 1.003 N HA C CA CB H RESID 4 (T): 5.338 0.022 ----- 0.605 -0.672 0.647 RESID 5 (T): 7.325 0.387 ----- -2.220 1.538 0.072 RESID 6 (P): ----- -0.119 ----- 0.245 1.237 ----- RESID 7 (L): 2.112 -0.263 ----- 0.902 -2.503 1.003 DATA CS_STAT_INFO N RMS: 4.960 ppm Count: 4 Average Difference: -2.835 +/- 4.701 ppm DATA CS_STAT_INFO HA RMS: 0.247 ppm Count: 5 Average Difference: -0.059 +/- 0.268 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: 1.640 ppm Count: 5 Average Difference: 0.633 +/- 1.691 ppm DATA CS_STAT_INFO CB RMS: 1.508 ppm Count: 5 Average Difference: -0.094 +/- 1.682 ppm DATA CS_STAT_INFO HN RMS: 0.599 ppm Count: 4 Average Difference: -0.411 +/- 0.503 ppm ############################################################################ For conformer 54: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.800 113.800 112.559 1.241 RESID 3 (T): HA 4.440 4.440 4.566 -0.126 RESID 3 (T): CA 61.570 61.570 62.454 -0.884 RESID 3 (T): CB 69.820 69.820 69.687 0.133 RESID 3 (T): H 8.310 8.310 8.151 0.159 RESID 4 (T): N 116.300 116.300 116.446 -0.146 RESID 4 (T): HA 4.420 4.420 4.608 -0.188 RESID 4 (T): CA 61.530 61.530 61.549 -0.019 RESID 4 (T): CB 69.950 69.950 70.004 -0.054 RESID 4 (T): H 8.140 8.140 7.621 0.519 RESID 5 (T): N 119.300 119.300 119.827 -0.527 RESID 5 (T): HA 4.610 4.610 4.710 -0.100 RESID 5 (T): CA 59.790 59.790 60.878 -1.088 RESID 5 (T): CB 69.830 69.830 68.547 1.283 RESID 5 (T): H 8.220 8.220 7.986 0.234 RESID 6 (P): HA 4.400 4.400 4.651 -0.251 RESID 6 (P): CA 63.180 63.180 62.717 0.463 RESID 6 (P): CB 32.160 32.160 32.209 -0.049 RESID 7 (L): N 122.700 122.700 118.487 4.213 RESID 7 (L): HA 4.290 4.290 4.611 -0.321 RESID 7 (L): CA 55.250 55.250 54.739 0.511 RESID 7 (L): CB 42.190 42.190 42.417 -0.227 RESID 7 (L): H 8.310 8.310 8.177 0.133 N HA C CA CB H RESID 4 (T): -0.146 -0.188 ----- -0.019 -0.054 0.519 RESID 5 (T): -0.527 -0.100 ----- -1.088 1.283 0.234 RESID 6 (P): ----- -0.251 ----- 0.463 -0.049 ----- RESID 7 (L): 4.213 -0.321 ----- 0.511 -0.227 0.133 DATA CS_STAT_INFO N RMS: 2.213 ppm Count: 4 Average Difference: -1.195 +/- 2.151 ppm DATA CS_STAT_INFO HA RMS: 0.213 ppm Count: 5 Average Difference: 0.197 +/- 0.091 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: 0.699 ppm Count: 5 Average Difference: 0.203 +/- 0.747 ppm DATA CS_STAT_INFO CB RMS: 0.586 ppm Count: 5 Average Difference: -0.217 +/- 0.609 ppm DATA CS_STAT_INFO HN RMS: 0.303 ppm Count: 4 Average Difference: -0.261 +/- 0.177 ppm ############################################################################ For conformer 55: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.800 113.800 117.254 -3.454 RESID 3 (T): HA 4.440 4.440 4.346 0.094 RESID 3 (T): CA 61.570 61.570 62.670 -1.100 RESID 3 (T): CB 69.820 69.820 69.030 0.790 RESID 3 (T): H 8.310 8.310 8.232 0.078 RESID 4 (T): N 116.300 116.300 118.492 -2.192 RESID 4 (T): HA 4.420 4.420 4.618 -0.198 RESID 4 (T): CA 61.530 61.530 61.300 0.230 RESID 4 (T): CB 69.950 69.950 70.472 -0.521 RESID 4 (T): H 8.140 8.140 8.484 -0.344 RESID 5 (T): N 119.300 119.300 113.458 5.842 RESID 5 (T): HA 4.610 4.610 4.595 0.015 RESID 5 (T): CA 59.790 59.790 60.812 -1.022 RESID 5 (T): CB 69.830 69.830 68.620 1.210 RESID 5 (T): H 8.220 8.220 8.123 0.097 RESID 6 (P): HA 4.400 4.400 4.526 -0.126 RESID 6 (P): CA 63.180 63.180 62.159 1.021 RESID 6 (P): CB 32.160 32.160 32.196 -0.036 RESID 7 (L): N 122.700 122.700 118.115 4.585 RESID 7 (L): HA 4.290 4.290 4.100 0.190 RESID 7 (L): CA 55.250 55.250 55.096 0.154 RESID 7 (L): CB 42.190 42.190 40.998 1.192 RESID 7 (L): H 8.310 8.310 8.199 0.111 N HA C CA CB H RESID 4 (T): -2.192 -0.198 ----- 0.230 -0.521 -0.344 RESID 5 (T): 5.842 0.015 ----- -1.022 1.210 0.097 RESID 6 (P): ----- -0.126 ----- 1.021 -0.036 ----- RESID 7 (L): 4.585 0.190 ----- 0.154 1.192 0.111 DATA CS_STAT_INFO N RMS: 4.239 ppm Count: 4 Average Difference: -1.195 +/- 4.697 ppm DATA CS_STAT_INFO HA RMS: 0.142 ppm Count: 5 Average Difference: 0.005 +/- 0.158 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: 0.821 ppm Count: 5 Average Difference: 0.144 +/- 0.904 ppm DATA CS_STAT_INFO CB RMS: 0.870 ppm Count: 5 Average Difference: -0.527 +/- 0.774 ppm DATA CS_STAT_INFO HN RMS: 0.191 ppm Count: 4 Average Difference: 0.015 +/- 0.220 ppm ############################################################################ For conformer 56: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.800 113.800 115.450 -1.650 RESID 3 (T): HA 4.440 4.440 4.259 0.181 RESID 3 (T): CA 61.570 61.570 62.724 -1.154 RESID 3 (T): CB 69.820 69.820 69.935 -0.115 RESID 3 (T): H 8.310 8.310 8.084 0.226 RESID 4 (T): N 116.300 116.300 118.834 -2.534 RESID 4 (T): HA 4.420 4.420 4.450 -0.030 RESID 4 (T): CA 61.530 61.530 61.223 0.307 RESID 4 (T): CB 69.950 69.950 68.508 1.442 RESID 4 (T): H 8.140 8.140 8.417 -0.277 RESID 5 (T): N 119.300 119.300 114.388 4.912 RESID 5 (T): HA 4.610 4.610 4.017 0.593 RESID 5 (T): CA 59.790 59.790 62.505 -2.715 RESID 5 (T): CB 69.830 69.830 67.741 2.089 RESID 5 (T): H 8.220 8.220 7.579 0.641 RESID 6 (P): HA 4.400 4.400 4.268 0.132 RESID 6 (P): CA 63.180 63.180 64.011 -0.831 RESID 6 (P): CB 32.160 32.160 31.728 0.432 RESID 7 (L): N 122.700 122.700 121.838 0.862 RESID 7 (L): HA 4.290 4.290 4.710 -0.420 RESID 7 (L): CA 55.250 55.250 53.754 1.496 RESID 7 (L): CB 42.190 42.190 41.884 0.306 RESID 7 (L): H 8.310 8.310 7.861 0.449 N HA C CA CB H RESID 4 (T): -2.534 -0.030 ----- 0.307 1.442 -0.277 RESID 5 (T): 4.912 0.593 ----- -2.715 2.089 0.641 RESID 6 (P): ----- 0.132 ----- -0.831 0.432 ----- RESID 7 (L): 0.862 -0.420 ----- 1.496 0.306 0.449 DATA CS_STAT_INFO N RMS: 2.916 ppm Count: 4 Average Difference: -0.398 +/- 3.336 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 5 Average Difference: -0.091 +/- 0.367 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: 1.531 ppm Count: 5 Average Difference: 0.579 +/- 1.585 ppm DATA CS_STAT_INFO CB RMS: 1.161 ppm Count: 5 Average Difference: -0.831 +/- 0.906 ppm DATA CS_STAT_INFO HN RMS: 0.430 ppm Count: 4 Average Difference: -0.260 +/- 0.396 ppm ############################################################################ For conformer 57: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.800 113.800 115.178 -1.378 RESID 3 (T): HA 4.440 4.440 4.611 -0.171 RESID 3 (T): CA 61.570 61.570 62.743 -1.173 RESID 3 (T): CB 69.820 69.820 69.989 -0.169 RESID 3 (T): H 8.310 8.310 7.994 0.316 RESID 4 (T): N 116.300 116.300 118.459 -2.159 RESID 4 (T): HA 4.420 4.420 4.480 -0.060 RESID 4 (T): CA 61.530 61.530 62.404 -0.874 RESID 4 (T): CB 69.950 69.950 70.024 -0.074 RESID 4 (T): H 8.140 8.140 8.209 -0.069 RESID 5 (T): N 119.300 119.300 119.605 -0.305 RESID 5 (T): HA 4.610 4.610 4.046 0.564 RESID 5 (T): CA 59.790 59.790 62.184 -2.394 RESID 5 (T): CB 69.830 69.830 68.078 1.752 RESID 5 (T): H 8.220 8.220 8.521 -0.301 RESID 6 (P): HA 4.400 4.400 4.213 0.187 RESID 6 (P): CA 63.180 63.180 62.359 0.821 RESID 6 (P): CB 32.160 32.160 32.323 -0.163 RESID 7 (L): N 122.700 122.700 122.431 0.269 RESID 7 (L): HA 4.290 4.290 4.069 0.221 RESID 7 (L): CA 55.250 55.250 55.997 -0.747 RESID 7 (L): CB 42.190 42.190 40.337 1.853 RESID 7 (L): H 8.310 8.310 8.217 0.093 N HA C CA CB H RESID 4 (T): -2.159 -0.060 ----- -0.874 -0.074 -0.069 RESID 5 (T): -0.305 0.564 ----- -2.394 1.752 -0.301 RESID 6 (P): ----- 0.187 ----- 0.821 -0.163 ----- RESID 7 (L): 0.269 0.221 ----- -0.747 1.853 0.093 DATA CS_STAT_INFO N RMS: 1.297 ppm Count: 4 Average Difference: 0.893 +/- 1.085 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 5 Average Difference: -0.148 +/- 0.285 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: 1.349 ppm Count: 5 Average Difference: 0.873 +/- 1.150 ppm DATA CS_STAT_INFO CB RMS: 1.146 ppm Count: 5 Average Difference: -0.640 +/- 1.063 ppm DATA CS_STAT_INFO HN RMS: 0.226 ppm Count: 4 Average Difference: -0.009 +/- 0.261 ppm ############################################################################ For conformer 58: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.800 113.800 121.195 -7.395 RESID 3 (T): HA 4.440 4.440 4.428 0.012 RESID 3 (T): CA 61.570 61.570 63.205 -1.635 RESID 3 (T): CB 69.820 69.820 68.760 1.060 RESID 3 (T): H 8.310 8.310 8.496 -0.186 RESID 4 (T): N 116.300 116.300 120.014 -3.714 RESID 4 (T): HA 4.420 4.420 4.517 -0.097 RESID 4 (T): CA 61.530 61.530 61.548 -0.018 RESID 4 (T): CB 69.950 69.950 69.561 0.389 RESID 4 (T): H 8.140 8.140 8.131 0.009 RESID 5 (T): N 119.300 119.300 114.709 4.591 RESID 5 (T): HA 4.610 4.610 4.169 0.441 RESID 5 (T): CA 59.790 59.790 62.094 -2.304 RESID 5 (T): CB 69.830 69.830 67.814 2.016 RESID 5 (T): H 8.220 8.220 8.151 0.069 RESID 6 (P): HA 4.400 4.400 4.304 0.096 RESID 6 (P): CA 63.180 63.180 63.263 -0.083 RESID 6 (P): CB 32.160 32.160 32.142 0.018 RESID 7 (L): N 122.700 122.700 121.403 1.297 RESID 7 (L): HA 4.290 4.290 4.268 0.022 RESID 7 (L): CA 55.250 55.250 56.464 -1.214 RESID 7 (L): CB 42.190 42.190 41.967 0.223 RESID 7 (L): H 8.310 8.310 8.313 -0.003 N HA C CA CB H RESID 4 (T): -3.714 -0.097 ----- -0.018 0.389 0.009 RESID 5 (T): 4.591 0.441 ----- -2.304 2.016 0.069 RESID 6 (P): ----- 0.096 ----- -0.083 0.018 ----- RESID 7 (L): 1.297 0.022 ----- -1.214 0.223 -0.003 DATA CS_STAT_INFO N RMS: 4.776 ppm Count: 4 Average Difference: 1.305 +/- 5.305 ppm DATA CS_STAT_INFO HA RMS: 0.207 ppm Count: 5 Average Difference: -0.095 +/- 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: 1.376 ppm Count: 5 Average Difference: 1.051 +/- 0.993 ppm DATA CS_STAT_INFO CB RMS: 1.038 ppm Count: 5 Average Difference: -0.741 +/- 0.813 ppm DATA CS_STAT_INFO HN RMS: 0.099 ppm Count: 4 Average Difference: 0.028 +/- 0.110 ppm ############################################################################ For conformer 59: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.800 113.800 115.395 -1.595 RESID 3 (T): HA 4.440 4.440 4.497 -0.057 RESID 3 (T): CA 61.570 61.570 62.676 -1.106 RESID 3 (T): CB 69.820 69.820 69.413 0.407 RESID 3 (T): H 8.310 8.310 7.707 0.603 RESID 4 (T): N 116.300 116.300 121.930 -5.630 RESID 4 (T): HA 4.420 4.420 4.543 -0.123 RESID 4 (T): CA 61.530 61.530 61.916 -0.386 RESID 4 (T): CB 69.950 69.950 70.145 -0.195 RESID 4 (T): H 8.140 8.140 8.229 -0.089 RESID 5 (T): N 119.300 119.300 119.736 -0.436 RESID 5 (T): HA 4.610 4.610 4.129 0.481 RESID 5 (T): CA 59.790 59.790 62.363 -2.573 RESID 5 (T): CB 69.830 69.830 68.590 1.240 RESID 5 (T): H 8.220 8.220 8.274 -0.054 RESID 6 (P): HA 4.400 4.400 4.448 -0.048 RESID 6 (P): CA 63.180 63.180 62.297 0.883 RESID 6 (P): CB 32.160 32.160 32.379 -0.219 RESID 7 (L): N 122.700 122.700 125.108 -2.408 RESID 7 (L): HA 4.290 4.290 4.529 -0.239 RESID 7 (L): CA 55.250 55.250 54.561 0.689 RESID 7 (L): CB 42.190 42.190 41.041 1.149 RESID 7 (L): H 8.310 8.310 8.372 -0.062 N HA C CA CB H RESID 4 (T): -5.630 -0.123 ----- -0.386 -0.195 -0.089 RESID 5 (T): -0.436 0.481 ----- -2.573 1.240 -0.054 RESID 6 (P): ----- -0.048 ----- 0.883 -0.219 ----- RESID 7 (L): -2.408 -0.239 ----- 0.689 1.149 -0.062 DATA CS_STAT_INFO N RMS: 3.171 ppm Count: 4 Average Difference: 2.517 +/- 2.227 ppm DATA CS_STAT_INFO HA RMS: 0.249 ppm Count: 5 Average Difference: -0.003 +/- 0.278 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: 1.360 ppm Count: 5 Average Difference: 0.499 +/- 1.415 ppm DATA CS_STAT_INFO CB RMS: 0.789 ppm Count: 5 Average Difference: -0.476 +/- 0.703 ppm DATA CS_STAT_INFO HN RMS: 0.308 ppm Count: 4 Average Difference: -0.099 +/- 0.336 ppm ############################################################################ For conformer 60: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.800 113.800 115.427 -1.627 RESID 3 (T): HA 4.440 4.440 4.309 0.131 RESID 3 (T): CA 61.570 61.570 62.274 -0.704 RESID 3 (T): CB 69.820 69.820 70.572 -0.752 RESID 3 (T): H 8.310 8.310 7.807 0.503 RESID 4 (T): N 116.300 116.300 116.811 -0.511 RESID 4 (T): HA 4.420 4.420 4.489 -0.069 RESID 4 (T): CA 61.530 61.530 62.766 -1.236 RESID 4 (T): CB 69.950 69.950 68.867 1.083 RESID 4 (T): H 8.140 8.140 8.303 -0.163 RESID 5 (T): N 119.300 119.300 116.745 2.555 RESID 5 (T): HA 4.610 4.610 4.591 0.019 RESID 5 (T): CA 59.790 59.790 60.303 -0.513 RESID 5 (T): CB 69.830 69.830 69.768 0.062 RESID 5 (T): H 8.220 8.220 7.522 0.698 RESID 6 (P): HA 4.400 4.400 4.513 -0.113 RESID 6 (P): CA 63.180 63.180 62.692 0.488 RESID 6 (P): CB 32.160 32.160 32.070 0.090 RESID 7 (L): N 122.700 122.700 123.288 -0.588 RESID 7 (L): HA 4.290 4.290 4.023 0.267 RESID 7 (L): CA 55.250 55.250 55.775 -0.525 RESID 7 (L): CB 42.190 42.190 41.523 0.667 RESID 7 (L): H 8.310 8.310 8.466 -0.156 N HA C CA CB H RESID 4 (T): -0.511 -0.069 ----- -1.236 1.083 -0.163 RESID 5 (T): 2.555 0.019 ----- -0.513 0.062 0.698 RESID 6 (P): ----- -0.113 ----- 0.488 0.090 ----- RESID 7 (L): -0.588 0.267 ----- -0.525 0.667 -0.156 DATA CS_STAT_INFO N RMS: 1.564 ppm Count: 4 Average Difference: 0.043 +/- 1.805 ppm DATA CS_STAT_INFO HA RMS: 0.146 ppm Count: 5 Average Difference: -0.047 +/- 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: 0.748 ppm Count: 5 Average Difference: 0.498 +/- 0.625 ppm DATA CS_STAT_INFO CB RMS: 0.663 ppm Count: 5 Average Difference: -0.230 +/- 0.695 ppm DATA CS_STAT_INFO HN RMS: 0.445 ppm Count: 4 Average Difference: -0.220 +/- 0.446 ppm ############################################################################ For conformer 61: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.800 113.800 114.210 -0.410 RESID 3 (T): HA 4.440 4.440 4.575 -0.135 RESID 3 (T): CA 61.570 61.570 62.315 -0.745 RESID 3 (T): CB 69.820 69.820 70.455 -0.635 RESID 3 (T): H 8.310 8.310 8.604 -0.294 RESID 4 (T): N 116.300 116.300 115.570 0.730 RESID 4 (T): HA 4.420 4.420 4.321 0.099 RESID 4 (T): CA 61.530 61.530 62.088 -0.558 RESID 4 (T): CB 69.950 69.950 69.015 0.935 RESID 4 (T): H 8.140 8.140 8.124 0.016 RESID 5 (T): N 119.300 119.300 115.423 3.877 RESID 5 (T): HA 4.610 4.610 4.208 0.402 RESID 5 (T): CA 59.790 59.790 61.968 -2.178 RESID 5 (T): CB 69.830 69.830 68.154 1.676 RESID 5 (T): H 8.220 8.220 8.236 -0.016 RESID 6 (P): HA 4.400 4.400 4.440 -0.040 RESID 6 (P): CA 63.180 63.180 62.607 0.573 RESID 6 (P): CB 32.160 32.160 32.083 0.077 RESID 7 (L): N 122.700 122.700 120.839 1.861 RESID 7 (L): HA 4.290 4.290 4.030 0.260 RESID 7 (L): CA 55.250 55.250 54.969 0.281 RESID 7 (L): CB 42.190 42.190 42.284 -0.094 RESID 7 (L): H 8.310 8.310 8.296 0.014 N HA C CA CB H RESID 4 (T): 0.730 0.099 ----- -0.558 0.935 0.016 RESID 5 (T): 3.877 0.402 ----- -2.178 1.676 -0.016 RESID 6 (P): ----- -0.040 ----- 0.573 0.077 ----- RESID 7 (L): 1.861 0.260 ----- 0.281 -0.094 0.014 DATA CS_STAT_INFO N RMS: 2.191 ppm Count: 4 Average Difference: -1.515 +/- 1.828 ppm DATA CS_STAT_INFO HA RMS: 0.228 ppm Count: 5 Average Difference: -0.117 +/- 0.218 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: 1.097 ppm Count: 5 Average Difference: 0.525 +/- 1.077 ppm DATA CS_STAT_INFO CB RMS: 0.906 ppm Count: 5 Average Difference: -0.392 +/- 0.913 ppm DATA CS_STAT_INFO HN RMS: 0.148 ppm Count: 4 Average Difference: 0.070 +/- 0.150 ppm ############################################################################ For conformer 62: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.800 113.800 115.971 -2.171 RESID 3 (T): HA 4.440 4.440 4.461 -0.021 RESID 3 (T): CA 61.570 61.570 61.420 0.150 RESID 3 (T): CB 69.820 69.820 70.227 -0.407 RESID 3 (T): H 8.310 8.310 8.042 0.268 RESID 4 (T): N 116.300 116.300 119.683 -3.383 RESID 4 (T): HA 4.420 4.420 4.396 0.024 RESID 4 (T): CA 61.530 61.530 61.274 0.256 RESID 4 (T): CB 69.950 69.950 67.933 2.017 RESID 4 (T): H 8.140 8.140 8.542 -0.402 RESID 5 (T): N 119.300 119.300 119.683 -0.383 RESID 5 (T): HA 4.610 4.610 4.055 0.555 RESID 5 (T): CA 59.790 59.790 63.378 -3.588 RESID 5 (T): CB 69.830 69.830 69.768 0.062 RESID 5 (T): H 8.220 8.220 7.844 0.376 RESID 6 (P): HA 4.400 4.400 4.498 -0.098 RESID 6 (P): CA 63.180 63.180 62.742 0.438 RESID 6 (P): CB 32.160 32.160 32.426 -0.266 RESID 7 (L): N 122.700 122.700 118.888 3.812 RESID 7 (L): HA 4.290 4.290 4.561 -0.271 RESID 7 (L): CA 55.250 55.250 54.392 0.858 RESID 7 (L): CB 42.190 42.190 43.080 -0.890 RESID 7 (L): H 8.310 8.310 7.881 0.429 N HA C CA CB H RESID 4 (T): -3.383 0.024 ----- 0.256 2.017 -0.402 RESID 5 (T): -0.383 0.555 ----- -3.588 0.062 0.376 RESID 6 (P): ----- -0.098 ----- 0.438 -0.266 ----- RESID 7 (L): 3.812 -0.271 ----- 0.858 -0.890 0.429 DATA CS_STAT_INFO N RMS: 2.777 ppm Count: 4 Average Difference: 0.531 +/- 3.147 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 5 Average Difference: -0.038 +/- 0.310 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: 1.667 ppm Count: 5 Average Difference: 0.377 +/- 1.815 ppm DATA CS_STAT_INFO CB RMS: 1.010 ppm Count: 5 Average Difference: -0.103 +/- 1.123 ppm DATA CS_STAT_INFO HN RMS: 0.374 ppm Count: 4 Average Difference: -0.168 +/- 0.386 ppm ############################################################################ For conformer 63: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.800 113.800 115.498 -1.698 RESID 3 (T): HA 4.440 4.440 4.457 -0.017 RESID 3 (T): CA 61.570 61.570 61.850 -0.280 RESID 3 (T): CB 69.820 69.820 68.842 0.978 RESID 3 (T): H 8.310 8.310 7.839 0.471 RESID 4 (T): N 116.300 116.300 114.499 1.801 RESID 4 (T): HA 4.420 4.420 4.432 -0.012 RESID 4 (T): CA 61.530 61.530 62.006 -0.476 RESID 4 (T): CB 69.950 69.950 69.030 0.920 RESID 4 (T): H 8.140 8.140 8.067 0.073 RESID 5 (T): N 119.300 119.300 116.274 3.026 RESID 5 (T): HA 4.610 4.610 4.102 0.508 RESID 5 (T): CA 59.790 59.790 62.140 -2.350 RESID 5 (T): CB 69.830 69.830 68.424 1.407 RESID 5 (T): H 8.220 8.220 7.858 0.362 RESID 6 (P): HA 4.400 4.400 4.518 -0.118 RESID 6 (P): CA 63.180 63.180 62.752 0.428 RESID 6 (P): CB 32.160 32.160 32.475 -0.315 RESID 7 (L): N 122.700 122.700 120.765 1.935 RESID 7 (L): HA 4.290 4.290 4.398 -0.108 RESID 7 (L): CA 55.250 55.250 55.078 0.172 RESID 7 (L): CB 42.190 42.190 42.634 -0.444 RESID 7 (L): H 8.310 8.310 8.445 -0.135 N HA C CA CB H RESID 4 (T): 1.801 -0.012 ----- -0.476 0.920 0.073 RESID 5 (T): 3.026 0.508 ----- -2.350 1.407 0.362 RESID 6 (P): ----- -0.118 ----- 0.428 -0.315 ----- RESID 7 (L): 1.935 -0.108 ----- 0.172 -0.444 -0.135 DATA CS_STAT_INFO N RMS: 2.181 ppm Count: 4 Average Difference: -1.266 +/- 2.051 ppm DATA CS_STAT_INFO HA RMS: 0.238 ppm Count: 5 Average Difference: -0.050 +/- 0.260 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: 1.099 ppm Count: 5 Average Difference: 0.501 +/- 1.094 ppm DATA CS_STAT_INFO CB RMS: 0.903 ppm Count: 5 Average Difference: -0.509 +/- 0.834 ppm DATA CS_STAT_INFO HN RMS: 0.307 ppm Count: 4 Average Difference: -0.193 +/- 0.275 ppm ############################################################################ For conformer 64: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.800 113.800 115.477 -1.677 RESID 3 (T): HA 4.440 4.440 4.753 -0.313 RESID 3 (T): CA 61.570 61.570 61.504 0.066 RESID 3 (T): CB 69.820 69.820 69.977 -0.157 RESID 3 (T): H 8.310 8.310 8.106 0.204 RESID 4 (T): N 116.300 116.300 112.364 3.936 RESID 4 (T): HA 4.420 4.420 4.413 0.007 RESID 4 (T): CA 61.530 61.530 61.168 0.362 RESID 4 (T): CB 69.950 69.950 70.189 -0.239 RESID 4 (T): H 8.140 8.140 7.961 0.179 RESID 5 (T): N 119.300 119.300 116.063 3.237 RESID 5 (T): HA 4.610 4.610 4.259 0.351 RESID 5 (T): CA 59.790 59.790 62.408 -2.619 RESID 5 (T): CB 69.830 69.830 67.872 1.958 RESID 5 (T): H 8.220 8.220 8.432 -0.212 RESID 6 (P): HA 4.400 4.400 4.425 -0.025 RESID 6 (P): CA 63.180 63.180 62.425 0.755 RESID 6 (P): CB 32.160 32.160 30.957 1.203 RESID 7 (L): N 122.700 122.700 117.761 4.939 RESID 7 (L): HA 4.290 4.290 3.970 0.320 RESID 7 (L): CA 55.250 55.250 56.204 -0.954 RESID 7 (L): CB 42.190 42.190 42.069 0.121 RESID 7 (L): H 8.310 8.310 7.399 0.911 N HA C CA CB H RESID 4 (T): 3.936 0.007 ----- 0.362 -0.239 0.179 RESID 5 (T): 3.237 0.351 ----- -2.619 1.958 -0.212 RESID 6 (P): ----- -0.025 ----- 0.755 1.203 ----- RESID 7 (L): 4.939 0.320 ----- -0.954 0.121 0.911 DATA CS_STAT_INFO N RMS: 3.646 ppm Count: 4 Average Difference: -2.609 +/- 2.941 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 5 Average Difference: -0.068 +/- 0.274 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: 1.302 ppm Count: 5 Average Difference: 0.478 +/- 1.354 ppm DATA CS_STAT_INFO CB RMS: 1.037 ppm Count: 5 Average Difference: -0.577 +/- 0.963 ppm DATA CS_STAT_INFO HN RMS: 0.487 ppm Count: 4 Average Difference: -0.271 +/- 0.467 ppm ############################################################################ For conformer 65: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.800 113.800 119.992 -6.192 RESID 3 (T): HA 4.440 4.440 4.291 0.149 RESID 3 (T): CA 61.570 61.570 63.142 -1.572 RESID 3 (T): CB 69.820 69.820 68.286 1.534 RESID 3 (T): H 8.310 8.310 8.392 -0.082 RESID 4 (T): N 116.300 116.300 118.822 -2.522 RESID 4 (T): HA 4.420 4.420 4.535 -0.115 RESID 4 (T): CA 61.530 61.530 62.411 -0.881 RESID 4 (T): CB 69.950 69.950 70.889 -0.939 RESID 4 (T): H 8.140 8.140 8.194 -0.054 RESID 5 (T): N 119.300 119.300 120.288 -0.988 RESID 5 (T): HA 4.610 4.610 4.553 0.057 RESID 5 (T): CA 59.790 59.790 60.793 -1.003 RESID 5 (T): CB 69.830 69.830 69.205 0.625 RESID 5 (T): H 8.220 8.220 8.204 0.016 RESID 6 (P): HA 4.400 4.400 4.602 -0.202 RESID 6 (P): CA 63.180 63.180 62.328 0.852 RESID 6 (P): CB 32.160 32.160 32.554 -0.394 RESID 7 (L): N 122.700 122.700 124.403 -1.703 RESID 7 (L): HA 4.290 4.290 4.377 -0.087 RESID 7 (L): CA 55.250 55.250 55.194 0.056 RESID 7 (L): CB 42.190 42.190 41.912 0.278 RESID 7 (L): H 8.310 8.310 8.308 0.002 N HA C CA CB H RESID 4 (T): -2.522 -0.115 ----- -0.881 -0.939 -0.054 RESID 5 (T): -0.988 0.057 ----- -1.003 0.625 0.016 RESID 6 (P): ----- -0.202 ----- 0.852 -0.394 ----- RESID 7 (L): -1.703 -0.087 ----- 0.056 0.278 0.002 DATA CS_STAT_INFO N RMS: 3.485 ppm Count: 4 Average Difference: 2.851 +/- 2.314 ppm DATA CS_STAT_INFO HA RMS: 0.132 ppm Count: 5 Average Difference: 0.040 +/- 0.141 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: 0.998 ppm Count: 5 Average Difference: 0.509 +/- 0.960 ppm DATA CS_STAT_INFO CB RMS: 0.878 ppm Count: 5 Average Difference: -0.221 +/- 0.950 ppm DATA CS_STAT_INFO HN RMS: 0.050 ppm Count: 4 Average Difference: 0.030 +/- 0.047 ppm ############################################################################ For conformer 66: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.800 113.800 117.065 -3.265 RESID 3 (T): HA 4.440 4.440 4.467 -0.027 RESID 3 (T): CA 61.570 61.570 62.105 -0.535 RESID 3 (T): CB 69.820 69.820 69.556 0.264 RESID 3 (T): H 8.310 8.310 8.352 -0.042 RESID 4 (T): N 116.300 116.300 116.314 -0.014 RESID 4 (T): HA 4.420 4.420 4.447 -0.027 RESID 4 (T): CA 61.530 61.530 61.974 -0.444 RESID 4 (T): CB 69.950 69.950 71.008 -1.058 RESID 4 (T): H 8.140 8.140 8.162 -0.022 RESID 5 (T): N 119.300 119.300 119.035 0.265 RESID 5 (T): HA 4.610 4.610 4.574 0.036 RESID 5 (T): CA 59.790 59.790 59.976 -0.186 RESID 5 (T): CB 69.830 69.830 68.781 1.049 RESID 5 (T): H 8.220 8.220 8.169 0.051 RESID 6 (P): HA 4.400 4.400 4.621 -0.221 RESID 6 (P): CA 63.180 63.180 62.569 0.612 RESID 6 (P): CB 32.160 32.160 32.879 -0.719 RESID 7 (L): N 122.700 122.700 123.411 -0.711 RESID 7 (L): HA 4.290 4.290 4.504 -0.214 RESID 7 (L): CA 55.250 55.250 55.762 -0.512 RESID 7 (L): CB 42.190 42.190 42.483 -0.292 RESID 7 (L): H 8.310 8.310 8.320 -0.010 N HA C CA CB H RESID 4 (T): -0.014 -0.027 ----- -0.444 -1.058 -0.022 RESID 5 (T): 0.265 0.036 ----- -0.186 1.049 0.051 RESID 6 (P): ----- -0.221 ----- 0.612 -0.719 ----- RESID 7 (L): -0.711 -0.214 ----- -0.512 -0.292 -0.010 DATA CS_STAT_INFO N RMS: 1.676 ppm Count: 4 Average Difference: 0.931 +/- 1.609 ppm DATA CS_STAT_INFO HA RMS: 0.140 ppm Count: 5 Average Difference: 0.091 +/- 0.119 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.480 ppm Count: 5 Average Difference: 0.213 +/- 0.481 ppm DATA CS_STAT_INFO CB RMS: 0.761 ppm Count: 5 Average Difference: 0.151 +/- 0.833 ppm DATA CS_STAT_INFO HN RMS: 0.035 ppm Count: 4 Average Difference: 0.006 +/- 0.040 ppm ############################################################################ For conformer 67: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.800 113.800 115.391 -1.591 RESID 3 (T): HA 4.440 4.440 4.002 0.438 RESID 3 (T): CA 61.570 61.570 64.078 -2.508 RESID 3 (T): CB 69.820 69.820 68.231 1.589 RESID 3 (T): H 8.310 8.310 8.570 -0.260 RESID 4 (T): N 116.300 116.300 116.750 -0.450 RESID 4 (T): HA 4.420 4.420 4.677 -0.257 RESID 4 (T): CA 61.530 61.530 61.694 -0.164 RESID 4 (T): CB 69.950 69.950 71.130 -1.180 RESID 4 (T): H 8.140 8.140 8.259 -0.119 RESID 5 (T): N 119.300 119.300 113.847 5.453 RESID 5 (T): HA 4.610 4.610 4.589 0.021 RESID 5 (T): CA 59.790 59.790 62.578 -2.788 RESID 5 (T): CB 69.830 69.830 67.976 1.854 RESID 5 (T): H 8.220 8.220 8.338 -0.118 RESID 6 (P): HA 4.400 4.400 4.661 -0.261 RESID 6 (P): CA 63.180 63.180 62.328 0.852 RESID 6 (P): CB 32.160 32.160 32.509 -0.349 RESID 7 (L): N 122.700 122.700 117.184 5.516 RESID 7 (L): HA 4.290 4.290 4.128 0.162 RESID 7 (L): CA 55.250 55.250 56.544 -1.294 RESID 7 (L): CB 42.190 42.190 41.624 0.566 RESID 7 (L): H 8.310 8.310 8.198 0.112 N HA C CA CB H RESID 4 (T): -0.450 -0.257 ----- -0.164 -1.180 -0.119 RESID 5 (T): 5.453 0.021 ----- -2.788 1.854 -0.118 RESID 6 (P): ----- -0.261 ----- 0.852 -0.349 ----- RESID 7 (L): 5.516 0.162 ----- -1.294 0.566 0.112 DATA CS_STAT_INFO N RMS: 3.965 ppm Count: 4 Average Difference: -2.232 +/- 3.785 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 5 Average Difference: -0.021 +/- 0.296 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: 1.816 ppm Count: 5 Average Difference: 1.180 +/- 1.543 ppm DATA CS_STAT_INFO CB RMS: 1.249 ppm Count: 5 Average Difference: -0.496 +/- 1.281 ppm DATA CS_STAT_INFO HN RMS: 0.164 ppm Count: 4 Average Difference: 0.096 +/- 0.154 ppm